REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kfq_1_B DATA FIRST_RESID 2 DATA SEQUENCE QQVIPAPRVQ VTQPYAGQKP GTSGLRKKVS EATQPNYLEN FVQSIFNTLR DATA SEQUENCE KDELKPKNVL FVGGDGRYFN RQAIFSIIRL AYANDISEVH VGQAGLMSTP DATA SEQUENCE ASSHYIRKVN EEVGNCIGGI ILTASHNPGG KEHGDFGIKF NVRTGAPAPE DATA SEQUENCE DFTDQIYTHT TKIKEYLTVD YEFEKHINLD QIGVYKFEGT RLEKSHFEVK DATA SEQUENCE VVDTVQDYTQ LMQKLFDFDL LKGLFSNKDF SFRFDGMHGV AGPYAKHIFG DATA SEQUENCE TLLGCSKESL LNCDPSEDFG GGHPDPNLTY AHDLVELLDI HKKKDVGTVP DATA SEQUENCE QFGAACDGDA DRNMILGRQF FVTPSDSLAV IAANANLIFK NGLLGAARSM DATA SEQUENCE PTSGALDKVA AKNGIKLFET PTGWKFFGNL MDAGLINLCG EESFGTGSNH DATA SEQUENCE IREKDGIWAV LAWLTILAHK NKNTDHFVTV EEIVTQYWQQ FGRNYYSRYD DATA SEQUENCE YEQVDSAGAN KMMEHLKTKF QYFEQLKQGN KADIYDYVDP VDQSVSKNQG DATA SEQUENCE VRFVFGDGSR IIFRLSGTGS VGATIRIYFE QFEQQQIQHE TATALANIIK DATA SEQUENCE LGLEISDIAQ FTGRNEPTVI T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.142 176.000 0.237 0.000 1.003 2 Q CA 0.000 55.951 55.803 0.247 0.000 1.022 2 Q CB 0.000 28.876 28.738 0.230 0.000 1.108 3 Q N 2.302 122.283 119.800 0.303 0.000 2.373 3 Q HA 0.424 4.764 4.340 -0.000 0.000 0.255 3 Q C -0.859 175.271 176.000 0.217 0.000 0.980 3 Q CA 0.009 55.952 55.803 0.233 0.000 0.882 3 Q CB 1.529 30.399 28.738 0.220 0.000 1.249 3 Q HN 0.268 nan 8.270 nan 0.000 0.438 4 V N 5.572 125.557 119.914 0.118 0.000 2.530 4 V HA 0.180 4.300 4.120 -0.000 0.000 0.282 4 V C 0.378 176.397 176.094 -0.125 0.000 1.048 4 V CA -0.312 61.999 62.300 0.019 0.000 0.997 4 V CB 0.761 32.601 31.823 0.028 0.000 0.987 4 V HN 0.733 nan 8.190 nan 0.000 0.477 5 I N 7.534 127.870 120.570 -0.390 0.000 2.517 5 I HA 0.163 4.333 4.170 -0.000 0.000 0.285 5 I C -1.983 173.977 176.117 -0.262 0.000 1.106 5 I CA -1.331 59.550 61.300 -0.698 0.000 1.402 5 I CB 0.685 38.068 38.000 -1.028 0.000 1.399 5 I HN 0.432 nan 8.210 nan 0.000 0.535 6 P HA 0.040 nan 4.420 nan 0.000 0.271 6 P C -0.486 176.830 177.300 0.026 0.000 1.244 6 P CA -0.286 62.785 63.100 -0.049 0.000 0.793 6 P CB 0.528 32.209 31.700 -0.032 0.000 0.984 7 A N 2.042 124.894 122.820 0.054 0.000 2.425 7 A HA 0.350 4.670 4.320 -0.000 0.000 0.242 7 A C -2.066 175.587 177.584 0.115 0.000 1.077 7 A CA -0.968 51.122 52.037 0.089 0.000 0.781 7 A CB -1.466 17.556 19.000 0.036 0.000 1.020 7 A HN 0.414 nan 8.150 nan 0.000 0.494 8 P HA 0.106 nan 4.420 nan 0.000 0.266 8 P C -0.265 177.072 177.300 0.063 0.000 1.195 8 P CA 0.186 63.364 63.100 0.129 0.000 0.768 8 P CB 0.384 32.120 31.700 0.059 0.000 0.838 9 R N 2.613 123.147 120.500 0.057 0.000 2.740 9 R HA 0.482 4.822 4.340 -0.000 0.000 0.282 9 R C -1.428 174.865 176.300 -0.013 0.000 0.969 9 R CA -0.818 55.291 56.100 0.016 0.000 0.918 9 R CB 1.451 31.758 30.300 0.011 0.000 1.175 9 R HN 0.209 nan 8.270 nan 0.000 0.464 10 V N 3.308 123.195 119.914 -0.045 0.000 2.607 10 V HA 0.195 4.315 4.120 -0.000 0.000 0.289 10 V C -0.182 175.813 176.094 -0.165 0.000 1.053 10 V CA -0.334 61.910 62.300 -0.095 0.000 0.996 10 V CB 1.415 33.195 31.823 -0.072 0.000 0.995 10 V HN 0.685 nan 8.190 nan 0.000 0.476 11 Q N 3.879 123.483 119.800 -0.327 0.000 2.337 11 Q HA 0.429 4.769 4.340 -0.000 0.000 0.264 11 Q C -1.015 174.728 176.000 -0.428 0.000 1.007 11 Q CA -0.330 55.221 55.803 -0.419 0.000 0.727 11 Q CB 1.625 29.969 28.738 -0.657 0.000 1.256 11 Q HN 0.543 nan 8.270 nan 0.000 0.467 12 V N 3.004 122.791 119.914 -0.212 0.000 2.901 12 V HA 0.357 4.477 4.120 -0.000 0.000 0.307 12 V C 0.495 176.528 176.094 -0.101 0.000 1.084 12 V CA 0.682 62.904 62.300 -0.131 0.000 1.184 12 V CB 1.116 32.894 31.823 -0.075 0.000 0.941 12 V HN 0.878 nan 8.190 nan 0.000 0.493 13 T N 3.412 117.948 114.554 -0.031 0.000 2.853 13 T HA 0.390 4.740 4.350 -0.000 0.000 0.311 13 T C -1.148 173.556 174.700 0.007 0.000 1.307 13 T CA -0.598 61.528 62.100 0.042 0.000 1.019 13 T CB 1.875 70.868 68.868 0.208 0.000 1.264 13 T HN 0.802 nan 8.240 nan 0.000 0.497 14 Q N 2.228 122.006 119.800 -0.036 0.000 2.274 14 Q HA 0.578 4.918 4.340 -0.000 0.000 0.260 14 Q C -2.408 173.496 176.000 -0.161 0.000 0.974 14 Q CA -2.259 53.483 55.803 -0.102 0.000 0.876 14 Q CB 1.624 30.276 28.738 -0.144 0.000 1.297 14 Q HN 0.385 nan 8.270 nan 0.000 0.446 15 P HA 0.025 nan 4.420 nan 0.000 0.271 15 P C -1.547 175.631 177.300 -0.203 0.000 1.244 15 P CA 0.232 63.277 63.100 -0.091 0.000 0.793 15 P CB 0.328 31.997 31.700 -0.052 0.000 0.984 16 Y N -0.964 119.332 120.300 -0.007 0.000 2.406 16 Y HA 0.568 5.117 4.550 -0.000 0.000 0.340 16 Y C 0.348 176.261 175.900 0.022 0.000 0.975 16 Y CA -0.816 57.290 58.100 0.010 0.000 1.056 16 Y CB 1.569 39.988 38.460 -0.068 0.000 1.210 16 Y HN 0.362 nan 8.280 nan 0.000 0.448 17 A N 1.284 124.251 122.820 0.245 0.000 2.271 17 A HA 0.588 4.908 4.320 -0.000 0.000 0.288 17 A C 1.204 178.925 177.584 0.228 0.000 1.094 17 A CA 0.270 52.428 52.037 0.202 0.000 0.828 17 A CB -0.222 18.873 19.000 0.159 0.000 1.091 17 A HN 1.606 nan 8.150 nan 0.000 0.493 18 G N -0.768 108.180 108.800 0.246 0.000 2.205 18 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.261 18 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.261 18 G C 0.396 175.393 174.900 0.163 0.000 0.980 18 G CA 0.634 45.843 45.100 0.182 0.000 0.632 18 G HN 0.849 nan 8.290 nan 0.000 0.533 19 Q N 0.578 120.509 119.800 0.219 0.000 3.047 19 Q HA 0.207 4.547 4.340 -0.000 0.000 0.273 19 Q C 0.507 176.693 176.000 0.309 0.000 1.243 19 Q CA 0.414 56.312 55.803 0.159 0.000 0.929 19 Q CB -0.029 28.772 28.738 0.105 0.000 1.721 19 Q HN 0.486 nan 8.270 nan 0.000 0.471 20 K N 1.895 122.336 120.400 0.068 0.000 2.316 20 K HA 0.341 4.661 4.320 -0.000 0.000 0.267 20 K C -2.682 173.890 176.600 -0.047 0.000 1.025 20 K CA -2.057 54.139 56.287 -0.151 0.000 0.896 20 K CB 1.051 33.085 32.500 -0.776 0.000 1.124 20 K HN -0.033 nan 8.250 nan 0.000 0.451 21 P HA 0.158 nan 4.420 nan 0.000 0.280 21 P C -0.173 177.141 177.300 0.024 0.000 1.244 21 P CA -0.393 62.756 63.100 0.082 0.000 0.784 21 P CB 1.675 33.515 31.700 0.233 0.000 0.913 22 G N 1.037 109.833 108.800 -0.007 0.000 3.229 22 G HA2 0.125 4.085 3.960 -0.000 0.000 0.165 22 G HA3 0.125 4.085 3.960 -0.000 0.000 0.165 22 G C 1.052 175.941 174.900 -0.018 0.000 1.753 22 G CA 0.564 45.648 45.100 -0.026 0.000 1.054 22 G HN 0.463 nan 8.290 nan 0.000 0.544 23 T N -3.228 111.292 114.554 -0.056 0.000 3.031 23 T HA 0.081 4.431 4.350 -0.000 0.000 0.254 23 T C 1.994 176.636 174.700 -0.096 0.000 1.060 23 T CA 1.498 63.548 62.100 -0.085 0.000 1.135 23 T CB 0.051 68.832 68.868 -0.145 0.000 0.896 23 T HN 0.140 nan 8.240 nan 0.000 0.472 24 S N 0.820 116.454 115.700 -0.110 0.000 2.597 24 S HA 0.570 5.040 4.470 -0.000 0.000 0.224 24 S C 1.036 175.608 174.600 -0.047 0.000 0.955 24 S CA 0.076 58.208 58.200 -0.114 0.000 0.933 24 S CB -0.470 62.636 63.200 -0.157 0.000 0.788 24 S HN 1.149 nan 8.310 nan 0.000 0.488 25 G N 1.365 110.165 108.800 -0.001 0.000 2.760 25 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.246 25 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.246 25 G C -0.752 174.137 174.900 -0.019 0.000 1.359 25 G CA -0.781 44.345 45.100 0.043 0.000 0.861 25 G HN 0.361 nan 8.290 nan 0.000 0.541 26 L N 0.307 121.498 121.223 -0.053 0.000 2.410 26 L HA 0.728 5.068 4.340 -0.000 0.000 0.273 26 L C 0.792 177.564 176.870 -0.163 0.000 1.152 26 L CA 0.390 55.129 54.840 -0.169 0.000 0.855 26 L CB 0.488 42.264 42.059 -0.471 0.000 1.129 26 L HN 0.621 nan 8.230 nan 0.000 0.463 27 R N 4.832 125.262 120.500 -0.116 0.000 2.631 27 R HA 0.446 4.786 4.340 -0.000 0.000 0.289 27 R C -1.091 175.176 176.300 -0.054 0.000 1.303 27 R CA -0.737 55.304 56.100 -0.100 0.000 0.989 27 R CB 1.205 31.444 30.300 -0.103 0.000 1.208 27 R HN 0.421 nan 8.270 nan 0.000 0.461 28 K N 1.510 121.894 120.400 -0.026 0.000 2.352 28 K HA 0.390 4.710 4.320 -0.000 0.000 0.240 28 K C -0.489 176.093 176.600 -0.030 0.000 1.017 28 K CA -1.015 55.254 56.287 -0.029 0.000 0.851 28 K CB 2.166 34.639 32.500 -0.046 0.000 1.261 28 K HN 0.249 nan 8.250 nan 0.000 0.451 29 K N 0.486 120.846 120.400 -0.067 0.000 2.319 29 K HA 0.057 4.377 4.320 -0.000 0.000 0.265 29 K C 0.995 177.525 176.600 -0.117 0.000 1.000 29 K CA -0.152 56.094 56.287 -0.069 0.000 0.943 29 K CB 0.741 33.191 32.500 -0.084 0.000 0.950 29 K HN 0.234 nan 8.250 nan 0.000 0.485 30 V N 2.542 122.407 119.914 -0.083 0.000 2.392 30 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 30 V C 2.273 178.198 176.094 -0.282 0.000 1.059 30 V CA 2.293 64.501 62.300 -0.152 0.000 1.051 30 V CB -0.696 31.106 31.823 -0.034 0.000 0.658 30 V HN 0.992 nan 8.190 nan 0.000 0.455 31 S N -0.083 115.479 115.700 -0.230 0.000 2.399 31 S HA -0.264 4.206 4.470 -0.000 0.000 0.231 31 S C 1.924 176.342 174.600 -0.304 0.000 1.022 31 S CA 1.723 59.778 58.200 -0.241 0.000 0.983 31 S CB -0.330 62.757 63.200 -0.188 0.000 0.803 31 S HN 0.783 nan 8.310 nan 0.000 0.480 32 E N 1.501 121.492 120.200 -0.348 0.000 2.122 32 E HA 0.147 4.497 4.350 -0.000 0.000 0.190 32 E C 1.947 177.991 176.600 -0.925 0.000 0.977 32 E CA 0.611 56.717 56.400 -0.490 0.000 0.820 32 E CB -0.367 29.099 29.700 -0.390 0.000 0.770 32 E HN 0.630 nan 8.360 nan 0.000 0.462 33 A N 0.131 122.444 122.820 -0.845 0.000 2.209 33 A HA -0.021 4.299 4.320 -0.000 0.000 0.212 33 A C 1.840 178.979 177.584 -0.742 0.000 1.158 33 A CA 1.179 52.657 52.037 -0.931 0.000 0.742 33 A CB -0.216 18.572 19.000 -0.354 0.000 0.790 33 A HN 0.236 nan 8.150 nan 0.000 0.472 34 T N 0.136 114.254 114.554 -0.727 0.000 3.069 34 T HA 0.110 4.460 4.350 -0.000 0.000 0.252 34 T C 0.712 175.222 174.700 -0.317 0.000 1.053 34 T CA -0.187 61.505 62.100 -0.680 0.000 0.964 34 T CB 0.005 68.431 68.868 -0.737 0.000 1.005 34 T HN 0.562 nan 8.240 nan 0.000 0.532 35 Q N 2.006 121.619 119.800 -0.313 0.000 2.414 35 Q HA 0.074 4.414 4.340 -0.000 0.000 0.288 35 Q C -2.453 173.568 176.000 0.035 0.000 1.086 35 Q CA -1.208 54.522 55.803 -0.121 0.000 0.943 35 Q CB 0.047 28.687 28.738 -0.164 0.000 1.282 35 Q HN 0.126 nan 8.270 nan 0.000 0.438 36 P HA -0.104 nan 4.420 nan 0.000 0.263 36 P C -0.688 176.821 177.300 0.349 0.000 1.195 36 P CA 0.806 64.034 63.100 0.213 0.000 0.762 36 P CB 0.298 32.114 31.700 0.192 0.000 0.799 37 N N -0.178 118.694 118.700 0.286 0.000 2.955 37 N HA -0.340 4.400 4.740 -0.000 0.000 0.230 37 N C 0.726 176.407 175.510 0.286 0.000 0.891 37 N CA 0.541 53.778 53.050 0.311 0.000 1.002 37 N CB -1.706 37.025 38.487 0.406 0.000 1.063 37 N HN 0.451 nan 8.380 nan 0.000 0.601 38 Y N 1.359 121.683 120.300 0.040 0.000 2.097 38 Y HA -0.206 4.344 4.550 -0.000 0.000 0.282 38 Y C 2.381 178.269 175.900 -0.019 0.000 1.152 38 Y CA 2.240 60.211 58.100 -0.215 0.000 1.136 38 Y CB -0.277 37.890 38.460 -0.488 0.000 0.975 38 Y HN 0.275 nan 8.280 nan 0.000 0.498 39 L N 0.549 121.920 121.223 0.246 0.000 2.027 39 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 39 L C 1.983 178.890 176.870 0.063 0.000 1.074 39 L CA 2.050 57.026 54.840 0.225 0.000 0.745 39 L CB -0.835 41.367 42.059 0.238 0.000 0.898 39 L HN 0.159 nan 8.230 nan 0.000 0.433 40 E N -0.015 120.136 120.200 -0.083 0.000 2.085 40 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 40 E C 2.025 178.380 176.600 -0.408 0.000 0.994 40 E CA 1.536 57.697 56.400 -0.397 0.000 0.801 40 E CB -0.386 28.815 29.700 -0.832 0.000 0.743 40 E HN 0.487 nan 8.360 nan 0.000 0.453 41 N N -0.401 118.184 118.700 -0.192 0.000 2.104 41 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 41 N C 1.415 176.893 175.510 -0.053 0.000 1.024 41 N CA 0.852 53.867 53.050 -0.058 0.000 0.853 41 N CB -0.336 38.205 38.487 0.090 0.000 1.008 41 N HN 0.121 nan 8.380 nan 0.000 0.424 42 F N 0.765 120.612 119.950 -0.172 0.000 2.146 42 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 42 F C 2.042 177.723 175.800 -0.197 0.000 1.096 42 F CA 0.764 58.674 58.000 -0.149 0.000 1.275 42 F CB -0.331 38.605 39.000 -0.106 0.000 1.008 42 F HN -0.187 nan 8.300 nan 0.000 0.480 43 V N 0.053 119.834 119.914 -0.221 0.000 2.358 43 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 43 V C 2.312 177.983 176.094 -0.706 0.000 1.047 43 V CA 2.057 64.062 62.300 -0.491 0.000 1.035 43 V CB -0.721 30.867 31.823 -0.392 0.000 0.658 43 V HN 0.341 nan 8.190 nan 0.000 0.452 44 Q N 0.366 119.902 119.800 -0.439 0.000 2.124 44 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 44 Q C 2.302 178.139 176.000 -0.271 0.000 0.977 44 Q CA 2.220 57.867 55.803 -0.260 0.000 0.850 44 Q CB -0.440 28.258 28.738 -0.066 0.000 0.901 44 Q HN 0.589 nan 8.270 nan 0.000 0.429 45 S N -0.160 115.342 115.700 -0.329 0.000 2.382 45 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 45 S C 1.783 176.095 174.600 -0.480 0.000 1.027 45 S CA 1.236 59.225 58.200 -0.353 0.000 0.991 45 S CB -0.290 62.735 63.200 -0.292 0.000 0.823 45 S HN 0.410 nan 8.310 nan 0.000 0.469 46 I N 0.458 120.671 120.570 -0.597 0.000 2.202 46 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 46 I C 1.891 177.810 176.117 -0.329 0.000 1.091 46 I CA 1.384 62.340 61.300 -0.574 0.000 1.368 46 I CB -0.360 37.243 38.000 -0.660 0.000 1.058 46 I HN 0.292 nan 8.210 nan 0.000 0.410 47 F N 0.835 120.568 119.950 -0.361 0.000 2.171 47 F HA -0.220 4.307 4.527 -0.000 0.000 0.300 47 F C 2.092 177.723 175.800 -0.282 0.000 1.090 47 F CA 0.499 58.345 58.000 -0.257 0.000 1.293 47 F CB -0.347 38.557 39.000 -0.160 0.000 1.013 47 F HN 0.204 nan 8.300 nan 0.000 0.486 48 N N -0.380 118.199 118.700 -0.200 0.000 2.515 48 N HA -0.061 4.679 4.740 -0.000 0.000 0.185 48 N C 1.425 176.590 175.510 -0.575 0.000 1.109 48 N CA 0.844 53.650 53.050 -0.407 0.000 0.903 48 N CB -0.426 37.694 38.487 -0.612 0.000 0.969 48 N HN 0.164 nan 8.380 nan 0.000 0.450 49 T N 0.593 114.841 114.554 -0.509 0.000 3.035 49 T HA 0.179 4.529 4.350 -0.000 0.000 0.259 49 T C 1.097 175.613 174.700 -0.307 0.000 1.078 49 T CA 0.082 61.873 62.100 -0.516 0.000 1.132 49 T CB 0.365 68.707 68.868 -0.877 0.000 0.900 49 T HN 0.055 nan 8.240 nan 0.000 0.480 50 L N 1.177 122.335 121.223 -0.108 0.000 2.476 50 L HA 0.336 4.676 4.340 -0.000 0.000 0.255 50 L C 0.898 177.779 176.870 0.018 0.000 1.218 50 L CA -0.732 54.168 54.840 0.099 0.000 0.819 50 L CB 0.361 42.484 42.059 0.108 0.000 1.119 50 L HN 0.012 nan 8.230 nan 0.000 0.485 51 R N 0.240 120.770 120.500 0.051 0.000 2.390 51 R HA 0.073 4.413 4.340 -0.000 0.000 0.291 51 R C 0.781 177.078 176.300 -0.006 0.000 1.070 51 R CA -0.382 55.730 56.100 0.020 0.000 1.014 51 R CB 0.903 31.224 30.300 0.035 0.000 1.007 51 R HN 0.461 nan 8.270 nan 0.000 0.466 52 K N 1.734 122.122 120.400 -0.020 0.000 2.113 52 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 52 K C 1.167 177.749 176.600 -0.029 0.000 1.047 52 K CA 2.279 58.547 56.287 -0.032 0.000 0.928 52 K CB -0.096 32.387 32.500 -0.028 0.000 0.716 52 K HN 0.711 nan 8.250 nan 0.000 0.446 53 D N 0.184 120.574 120.400 -0.016 0.000 2.350 53 D HA -0.170 4.470 4.640 -0.000 0.000 0.216 53 D C 1.510 177.802 176.300 -0.014 0.000 0.968 53 D CA 0.742 54.734 54.000 -0.014 0.000 0.894 53 D CB -0.040 40.757 40.800 -0.005 0.000 0.909 53 D HN 0.291 nan 8.370 nan 0.000 0.520 54 E N -0.322 119.871 120.200 -0.011 0.000 2.347 54 E HA 0.028 4.378 4.350 -0.000 0.000 0.196 54 E C 1.571 178.152 176.600 -0.033 0.000 1.008 54 E CA 0.442 56.838 56.400 -0.006 0.000 0.852 54 E CB -0.013 29.699 29.700 0.019 0.000 0.783 54 E HN 0.406 nan 8.360 nan 0.000 0.505 55 L N -0.466 120.721 121.223 -0.060 0.000 2.477 55 L HA 0.113 4.453 4.340 -0.000 0.000 0.220 55 L C 1.820 178.647 176.870 -0.071 0.000 1.106 55 L CA 0.200 54.982 54.840 -0.098 0.000 0.851 55 L CB 0.130 42.103 42.059 -0.143 0.000 0.994 55 L HN -0.082 nan 8.230 nan 0.000 0.462 56 K N -0.043 120.329 120.400 -0.047 0.000 2.186 56 K HA 0.089 4.409 4.320 -0.000 0.000 0.202 56 K C -1.540 175.047 176.600 -0.021 0.000 1.052 56 K CA 0.227 56.493 56.287 -0.036 0.000 0.965 56 K CB -1.027 31.456 32.500 -0.029 0.000 0.746 56 K HN 0.178 nan 8.250 nan 0.000 0.457 57 P HA -0.018 nan 4.420 nan 0.000 0.273 57 P C -0.905 176.397 177.300 0.003 0.000 1.250 57 P CA -0.224 62.873 63.100 -0.004 0.000 0.793 57 P CB 0.423 32.120 31.700 -0.004 0.000 1.011 58 K N 2.263 122.671 120.400 0.013 0.000 2.382 58 K HA 0.053 4.373 4.320 -0.000 0.000 0.286 58 K C -0.103 176.509 176.600 0.019 0.000 1.062 58 K CA 0.127 56.431 56.287 0.027 0.000 1.000 58 K CB -0.848 31.671 32.500 0.032 0.000 0.954 58 K HN 0.511 nan 8.250 nan 0.000 0.470 59 N N 0.945 119.659 118.700 0.023 0.000 2.405 59 N HA 0.501 5.241 4.740 -0.000 0.000 0.285 59 N C -1.449 174.072 175.510 0.017 0.000 1.262 59 N CA -1.199 51.857 53.050 0.010 0.000 0.773 59 N CB 1.867 40.352 38.487 -0.004 0.000 1.490 59 N HN 0.036 nan 8.380 nan 0.000 0.486 60 V N 1.138 121.042 119.914 -0.016 0.000 2.531 60 V HA 0.387 4.507 4.120 -0.000 0.000 0.301 60 V C -0.878 175.212 176.094 -0.006 0.000 1.034 60 V CA -0.755 61.509 62.300 -0.060 0.000 0.865 60 V CB 1.358 33.024 31.823 -0.262 0.000 0.995 60 V HN 0.601 nan 8.190 nan 0.000 0.424 61 L N 5.742 127.004 121.223 0.065 0.000 2.305 61 L HA 0.674 5.014 4.340 -0.000 0.000 0.284 61 L C -0.948 176.034 176.870 0.187 0.000 1.013 61 L CA -0.017 54.915 54.840 0.153 0.000 0.819 61 L CB 1.094 43.268 42.059 0.192 0.000 1.227 61 L HN 0.529 nan 8.230 nan 0.000 0.417 62 F N 5.564 125.558 119.950 0.073 0.000 2.377 62 F HA 0.742 5.269 4.527 -0.000 0.000 0.328 62 F C -0.648 175.202 175.800 0.084 0.000 1.094 62 F CA -0.447 57.602 58.000 0.082 0.000 1.093 62 F CB 1.542 40.606 39.000 0.107 0.000 1.214 62 F HN 0.222 nan 8.300 nan 0.000 0.518 63 V N 4.664 123.885 119.914 -1.156 0.000 2.488 63 V HA 0.606 4.726 4.120 -0.000 0.000 0.293 63 V C 0.101 175.612 176.094 -0.971 0.000 1.027 63 V CA -0.547 61.321 62.300 -0.719 0.000 0.862 63 V CB 0.844 32.440 31.823 -0.377 0.000 1.008 63 V HN 1.043 nan 8.190 nan 0.000 0.428 64 G N 2.174 110.705 108.800 -0.449 0.000 2.509 64 G HA2 0.896 4.856 3.960 -0.000 0.000 0.328 64 G HA3 0.896 4.856 3.960 -0.000 0.000 0.328 64 G C -0.256 174.629 174.900 -0.026 0.000 1.194 64 G CA -0.395 44.639 45.100 -0.109 0.000 0.967 64 G HN 1.163 nan 8.290 nan 0.000 0.488 65 G N -1.034 107.792 108.800 0.044 0.000 2.601 65 G HA2 0.452 4.412 3.960 -0.000 0.000 0.291 65 G HA3 0.452 4.412 3.960 -0.000 0.000 0.291 65 G C -0.518 174.448 174.900 0.110 0.000 1.456 65 G CA 0.090 45.223 45.100 0.055 0.000 0.804 65 G HN 0.601 nan 8.290 nan 0.000 0.499 66 D N -1.495 118.986 120.400 0.135 0.000 2.363 66 D HA 0.315 4.955 4.640 -0.000 0.000 0.214 66 D C 1.584 177.981 176.300 0.162 0.000 1.093 66 D CA 0.694 54.816 54.000 0.205 0.000 0.837 66 D CB 0.134 41.112 40.800 0.298 0.000 0.948 66 D HN 1.746 nan 8.370 nan 0.000 0.507 67 G N 1.359 110.208 108.800 0.082 0.000 2.148 67 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.254 67 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.254 67 G C 0.367 175.224 174.900 -0.072 0.000 0.981 67 G CA 0.218 45.323 45.100 0.008 0.000 0.670 67 G HN 0.726 nan 8.290 nan 0.000 0.528 68 R N -0.875 119.606 120.500 -0.032 0.000 2.707 68 R HA 0.485 4.825 4.340 -0.000 0.000 0.270 68 R C 0.729 177.093 176.300 0.107 0.000 1.083 68 R CA -0.588 55.482 56.100 -0.049 0.000 1.182 68 R CB 0.604 31.003 30.300 0.165 0.000 1.084 68 R HN 0.379 nan 8.270 nan 0.000 0.528 69 Y N 1.076 121.401 120.300 0.042 0.000 2.805 69 Y HA -0.105 4.445 4.550 -0.000 0.000 0.337 69 Y C 0.669 176.713 175.900 0.240 0.000 1.252 69 Y CA 1.176 59.335 58.100 0.099 0.000 1.515 69 Y CB 0.143 38.644 38.460 0.068 0.000 1.305 69 Y HN 0.791 nan 8.280 nan 0.000 0.600 70 F N 2.723 122.051 119.950 -1.038 0.000 2.619 70 F HA -0.425 4.102 4.527 -0.000 0.000 0.425 70 F C 1.034 176.634 175.800 -0.334 0.000 0.575 70 F CA 1.551 59.048 58.000 -0.838 0.000 1.289 70 F CB -1.525 36.973 39.000 -0.837 0.000 1.859 70 F HN 0.633 nan 8.300 nan 0.000 0.280 71 N N 0.550 119.200 118.700 -0.084 0.000 2.166 71 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 71 N C 1.820 177.233 175.510 -0.161 0.000 1.019 71 N CA 1.693 54.757 53.050 0.023 0.000 0.856 71 N CB -0.281 38.259 38.487 0.089 0.000 0.993 71 N HN 0.538 nan 8.380 nan 0.000 0.426 72 R N 0.450 120.838 120.500 -0.186 0.000 2.066 72 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 72 R C 2.034 178.268 176.300 -0.109 0.000 1.131 72 R CA 1.199 57.231 56.100 -0.114 0.000 0.955 72 R CB -0.282 30.007 30.300 -0.018 0.000 0.851 72 R HN 0.301 nan 8.270 nan 0.000 0.432 73 Q N 0.138 119.734 119.800 -0.341 0.000 2.170 73 Q HA -0.093 4.247 4.340 -0.000 0.000 0.203 73 Q C 2.027 177.756 176.000 -0.452 0.000 0.976 73 Q CA 1.772 57.342 55.803 -0.388 0.000 0.858 73 Q CB -0.138 28.199 28.738 -0.670 0.000 0.907 73 Q HN 0.363 nan 8.270 nan 0.000 0.433 74 A N 0.474 122.893 122.820 -0.668 0.000 1.873 74 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 74 A C 2.027 179.508 177.584 -0.172 0.000 1.186 74 A CA 1.179 52.982 52.037 -0.390 0.000 0.616 74 A CB -0.689 18.195 19.000 -0.194 0.000 0.823 74 A HN 0.338 nan 8.150 nan 0.000 0.442 75 I N -1.512 118.940 120.570 -0.197 0.000 2.087 75 I HA -0.330 3.840 4.170 -0.000 0.000 0.240 75 I C 2.366 178.310 176.117 -0.289 0.000 1.054 75 I CA 1.891 63.034 61.300 -0.262 0.000 1.311 75 I CB -0.612 37.150 38.000 -0.396 0.000 1.024 75 I HN 0.312 nan 8.210 nan 0.000 0.402 76 F N 0.611 120.485 119.950 -0.127 0.000 2.126 76 F HA -0.284 4.243 4.527 -0.000 0.000 0.299 76 F C 3.010 178.762 175.800 -0.081 0.000 1.096 76 F CA 1.964 59.904 58.000 -0.100 0.000 1.255 76 F CB -1.008 37.956 39.000 -0.061 0.000 0.997 76 F HN 0.044 nan 8.300 nan 0.000 0.479 77 S N 0.383 116.134 115.700 0.085 0.000 2.359 77 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 77 S C 2.147 176.758 174.600 0.019 0.000 1.035 77 S CA 1.592 59.819 58.200 0.045 0.000 1.018 77 S CB -0.572 62.620 63.200 -0.014 0.000 0.876 77 S HN 0.342 nan 8.310 nan 0.000 0.448 78 I N 0.999 121.558 120.570 -0.019 0.000 2.286 78 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 78 I C 2.137 178.282 176.117 0.046 0.000 1.115 78 I CA 1.128 62.430 61.300 0.002 0.000 1.392 78 I CB -0.324 37.668 38.000 -0.013 0.000 1.065 78 I HN 0.360 nan 8.210 nan 0.000 0.418 79 I N 0.220 120.764 120.570 -0.043 0.000 2.179 79 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 79 I C 2.757 178.798 176.117 -0.126 0.000 1.088 79 I CA 1.320 62.559 61.300 -0.101 0.000 1.357 79 I CB -0.386 37.399 38.000 -0.358 0.000 1.051 79 I HN 0.154 nan 8.210 nan 0.000 0.409 80 R N 0.285 120.744 120.500 -0.068 0.000 2.073 80 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 80 R C 2.246 178.637 176.300 0.153 0.000 1.134 80 R CA 1.385 57.541 56.100 0.094 0.000 0.952 80 R CB -0.320 30.100 30.300 0.200 0.000 0.850 80 R HN 0.209 nan 8.270 nan 0.000 0.433 81 L N 0.005 121.323 121.223 0.158 0.000 2.217 81 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 81 L C 2.339 179.409 176.870 0.334 0.000 1.107 81 L CA 1.385 56.360 54.840 0.225 0.000 0.783 81 L CB -0.463 41.676 42.059 0.133 0.000 0.919 81 L HN 0.172 nan 8.230 nan 0.000 0.442 82 A N -1.201 121.811 122.820 0.320 0.000 1.873 82 A HA -0.280 4.040 4.320 -0.000 0.000 0.215 82 A C 2.280 179.945 177.584 0.136 0.000 1.186 82 A CA 1.694 53.920 52.037 0.315 0.000 0.616 82 A CB -0.957 18.245 19.000 0.337 0.000 0.823 82 A HN 0.476 nan 8.150 nan 0.000 0.442 83 Y N 0.684 120.884 120.300 -0.167 0.000 2.163 83 Y HA -0.043 4.507 4.550 -0.000 0.000 0.288 83 Y C 2.570 178.335 175.900 -0.225 0.000 1.136 83 Y CA 1.288 59.068 58.100 -0.534 0.000 1.147 83 Y CB -0.602 37.248 38.460 -1.017 0.000 0.987 83 Y HN 0.280 nan 8.280 nan 0.000 0.509 84 A N 0.234 123.152 122.820 0.163 0.000 2.019 84 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 84 A C 1.625 179.210 177.584 0.001 0.000 1.164 84 A CA 1.861 53.968 52.037 0.118 0.000 0.644 84 A CB -0.823 18.297 19.000 0.200 0.000 0.805 84 A HN 0.646 nan 8.150 nan 0.000 0.449 85 N N -0.778 117.925 118.700 0.006 0.000 2.314 85 N HA 0.220 4.960 4.740 -0.000 0.000 0.200 85 N C -0.454 174.968 175.510 -0.147 0.000 1.135 85 N CA 0.467 53.488 53.050 -0.049 0.000 0.835 85 N CB 0.319 38.791 38.487 -0.025 0.000 0.989 85 N HN 0.355 nan 8.380 nan 0.000 0.478 86 D N -0.790 119.498 120.400 -0.186 0.000 3.091 86 D HA -0.132 4.508 4.640 -0.000 0.000 0.216 86 D C -0.812 175.424 176.300 -0.107 0.000 1.129 86 D CA 0.339 54.231 54.000 -0.180 0.000 0.913 86 D CB -0.796 39.922 40.800 -0.136 0.000 1.101 86 D HN 0.105 nan 8.370 nan 0.000 0.426 87 I N 0.611 121.145 120.570 -0.060 0.000 2.575 87 I HA 0.096 4.266 4.170 -0.000 0.000 0.285 87 I C 1.881 178.130 176.117 0.220 0.000 1.085 87 I CA 0.285 61.612 61.300 0.046 0.000 1.403 87 I CB 1.339 39.389 38.000 0.083 0.000 1.409 87 I HN -0.102 nan 8.210 nan 0.000 0.557 88 S N 4.238 120.034 115.700 0.160 0.000 2.377 88 S HA 0.036 4.506 4.470 -0.000 0.000 0.223 88 S C 0.395 175.072 174.600 0.129 0.000 1.030 88 S CA 0.635 58.950 58.200 0.192 0.000 0.970 88 S CB 0.117 63.386 63.200 0.114 0.000 0.830 88 S HN 0.666 nan 8.310 nan 0.000 0.473 89 E N -0.039 120.213 120.200 0.086 0.000 2.356 89 E HA 0.576 4.926 4.350 -0.000 0.000 0.275 89 E C -1.769 174.899 176.600 0.113 0.000 0.904 89 E CA -0.574 55.844 56.400 0.029 0.000 0.757 89 E CB 2.669 32.492 29.700 0.205 0.000 1.232 89 E HN -0.132 nan 8.360 nan 0.000 0.442 90 V N 2.638 122.605 119.914 0.089 0.000 2.443 90 V HA 0.258 4.378 4.120 -0.000 0.000 0.293 90 V C -1.197 175.051 176.094 0.255 0.000 1.021 90 V CA -0.822 61.569 62.300 0.152 0.000 0.848 90 V CB 1.051 32.904 31.823 0.049 0.000 0.998 90 V HN 0.607 nan 8.190 nan 0.000 0.424 91 H N 2.592 121.701 119.070 0.065 0.000 2.458 91 H HA 0.813 5.369 4.556 -0.000 0.000 0.330 91 H C -0.308 174.933 175.328 -0.144 0.000 1.111 91 H CA -0.532 55.583 56.048 0.112 0.000 1.245 91 H CB 1.888 31.896 29.762 0.411 0.000 1.456 91 H HN 0.451 nan 8.280 nan 0.000 0.488 92 V N 1.970 121.840 119.914 -0.074 0.000 3.087 92 V HA 0.710 4.830 4.120 -0.000 0.000 0.306 92 V C 0.155 176.184 176.094 -0.108 0.000 1.187 92 V CA -0.565 61.560 62.300 -0.291 0.000 0.999 92 V CB 2.378 34.032 31.823 -0.280 0.000 1.049 92 V HN 0.950 nan 8.190 nan 0.000 0.431 93 G N 2.020 110.765 108.800 -0.091 0.000 2.539 93 G HA2 0.380 4.340 3.960 -0.000 0.000 0.258 93 G HA3 0.380 4.340 3.960 -0.000 0.000 0.258 93 G C -0.275 174.606 174.900 -0.032 0.000 1.202 93 G CA -0.260 44.838 45.100 -0.004 0.000 0.851 93 G HN 0.933 nan 8.290 nan 0.000 0.556 94 Q N 0.038 119.828 119.800 -0.016 0.000 2.263 94 Q HA 0.300 4.640 4.340 -0.000 0.000 0.289 94 Q C 1.133 177.122 176.000 -0.018 0.000 1.061 94 Q CA 0.907 56.702 55.803 -0.014 0.000 0.927 94 Q CB 0.124 28.853 28.738 -0.015 0.000 1.154 94 Q HN 1.465 nan 8.270 nan 0.000 0.378 95 A N 3.295 126.105 122.820 -0.017 0.000 2.979 95 A HA -0.228 4.092 4.320 -0.000 0.000 0.260 95 A C 1.054 178.620 177.584 -0.029 0.000 1.282 95 A CA 1.242 53.272 52.037 -0.012 0.000 0.971 95 A CB -2.455 16.547 19.000 0.002 0.000 1.124 95 A HN 2.030 nan 8.150 nan 0.000 0.826 96 G N -3.388 105.377 108.800 -0.059 0.000 2.147 96 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.244 96 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.244 96 G C -0.265 174.616 174.900 -0.031 0.000 1.005 96 G CA 0.501 45.552 45.100 -0.082 0.000 0.713 96 G HN 1.437 nan 8.290 nan 0.000 0.515 97 L N -0.231 120.993 121.223 0.002 0.000 2.272 97 L HA 0.940 5.280 4.340 -0.000 0.000 0.289 97 L C 0.169 177.109 176.870 0.117 0.000 1.032 97 L CA -0.771 54.105 54.840 0.059 0.000 0.810 97 L CB 1.651 43.739 42.059 0.049 0.000 1.205 97 L HN 0.271 nan 8.230 nan 0.000 0.422 98 M N 3.153 122.867 119.600 0.191 0.000 2.310 98 M HA 0.282 4.762 4.480 -0.000 0.000 0.242 98 M C -0.378 176.083 176.300 0.267 0.000 1.000 98 M CA -0.407 55.070 55.300 0.295 0.000 0.970 98 M CB 1.480 34.309 32.600 0.381 0.000 2.191 98 M HN 0.558 nan 8.290 nan 0.000 0.470 99 S N 1.969 117.822 115.700 0.256 0.000 2.569 99 S HA 0.190 4.660 4.470 -0.000 0.000 0.274 99 S C 0.914 175.575 174.600 0.100 0.000 1.353 99 S CA 0.440 58.693 58.200 0.088 0.000 1.023 99 S CB 0.415 63.479 63.200 -0.227 0.000 0.876 99 S HN 0.770 nan 8.310 nan 0.000 0.540 100 T N 3.209 117.828 114.554 0.109 0.000 2.665 100 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 100 T C -0.893 173.884 174.700 0.128 0.000 1.035 100 T CA 1.964 64.148 62.100 0.140 0.000 1.151 100 T CB -1.604 67.365 68.868 0.170 0.000 0.862 100 T HN 0.601 nan 8.240 nan 0.000 0.438 101 P HA 0.012 nan 4.420 nan 0.000 0.215 101 P C 1.506 178.938 177.300 0.219 0.000 1.157 101 P CA 1.267 64.450 63.100 0.139 0.000 0.863 101 P CB -0.203 31.586 31.700 0.148 0.000 0.787 102 A N -0.934 121.963 122.820 0.127 0.000 2.015 102 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 102 A C 2.317 180.058 177.584 0.261 0.000 1.163 102 A CA 1.855 54.070 52.037 0.297 0.000 0.646 102 A CB -1.473 17.661 19.000 0.223 0.000 0.806 102 A HN 0.100 nan 8.150 nan 0.000 0.448 103 S N -0.665 115.161 115.700 0.211 0.000 2.368 103 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 103 S C 2.335 176.993 174.600 0.097 0.000 1.029 103 S CA 1.366 59.684 58.200 0.198 0.000 0.988 103 S CB -0.276 63.126 63.200 0.337 0.000 0.838 103 S HN 0.693 nan 8.310 nan 0.000 0.462 104 S N 0.577 116.350 115.700 0.123 0.000 2.368 104 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 104 S C 1.882 176.522 174.600 0.066 0.000 1.030 104 S CA 1.694 59.936 58.200 0.070 0.000 0.999 104 S CB -0.433 62.806 63.200 0.065 0.000 0.844 104 S HN 0.702 nan 8.310 nan 0.000 0.459 105 H N -0.583 118.522 119.070 0.058 0.000 2.389 105 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 105 H C 1.812 177.129 175.328 -0.018 0.000 1.081 105 H CA 2.108 58.183 56.048 0.045 0.000 1.345 105 H CB -0.751 29.093 29.762 0.136 0.000 1.393 105 H HN 0.588 nan 8.280 nan 0.000 0.520 106 Y N 0.385 120.516 120.300 -0.283 0.000 2.145 106 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 106 Y C 2.343 177.976 175.900 -0.446 0.000 1.145 106 Y CA 1.966 59.789 58.100 -0.462 0.000 1.148 106 Y CB -0.392 37.657 38.460 -0.685 0.000 0.981 106 Y HN 0.241 nan 8.280 nan 0.000 0.507 107 I N -0.085 120.326 120.570 -0.265 0.000 2.163 107 I HA -0.371 3.799 4.170 -0.000 0.000 0.243 107 I C 2.436 178.402 176.117 -0.251 0.000 1.085 107 I CA 1.735 62.906 61.300 -0.214 0.000 1.347 107 I CB -0.411 37.528 38.000 -0.102 0.000 1.044 107 I HN 0.192 nan 8.210 nan 0.000 0.408 108 R N 0.516 120.884 120.500 -0.221 0.000 2.096 108 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 108 R C 2.354 178.495 176.300 -0.265 0.000 1.127 108 R CA 1.153 57.140 56.100 -0.189 0.000 0.968 108 R CB -0.326 29.916 30.300 -0.097 0.000 0.861 108 R HN 0.321 nan 8.270 nan 0.000 0.440 109 K N 0.929 121.059 120.400 -0.450 0.000 2.026 109 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 109 K C 1.941 178.314 176.600 -0.378 0.000 1.048 109 K CA 1.296 57.308 56.287 -0.458 0.000 0.929 109 K CB 0.037 32.132 32.500 -0.676 0.000 0.713 109 K HN 0.028 nan 8.250 nan 0.000 0.439 110 V N 2.191 121.820 119.914 -0.476 0.000 2.427 110 V HA -0.190 3.929 4.120 -0.000 0.000 0.248 110 V C 1.693 177.655 176.094 -0.220 0.000 1.051 110 V CA 1.614 63.697 62.300 -0.362 0.000 1.048 110 V CB -0.495 31.077 31.823 -0.419 0.000 0.666 110 V HN 0.375 nan 8.190 nan 0.000 0.456 111 N N -0.451 118.128 118.700 -0.202 0.000 2.467 111 N HA -0.051 4.689 4.740 -0.000 0.000 0.184 111 N C 1.693 177.137 175.510 -0.109 0.000 1.106 111 N CA 0.565 53.535 53.050 -0.133 0.000 0.892 111 N CB 0.188 38.605 38.487 -0.116 0.000 0.969 111 N HN 0.592 nan 8.380 nan 0.000 0.454 112 E N 0.219 120.344 120.200 -0.125 0.000 2.166 112 E HA 0.023 4.372 4.350 -0.000 0.000 0.192 112 E C 1.143 177.694 176.600 -0.082 0.000 0.967 112 E CA 0.434 56.779 56.400 -0.093 0.000 0.840 112 E CB 0.349 29.992 29.700 -0.094 0.000 0.795 112 E HN 0.356 nan 8.360 nan 0.000 0.470 113 E N -0.247 119.893 120.200 -0.100 0.000 2.042 113 E HA -0.069 4.281 4.350 -0.000 0.000 0.189 113 E C 1.911 178.473 176.600 -0.065 0.000 0.974 113 E CA 0.953 57.306 56.400 -0.080 0.000 0.806 113 E CB 0.510 30.154 29.700 -0.092 0.000 0.769 113 E HN 0.013 nan 8.360 nan 0.000 0.451 114 V N -1.355 118.515 119.914 -0.073 0.000 2.690 114 V HA 0.227 4.347 4.120 -0.000 0.000 0.240 114 V C 1.484 177.547 176.094 -0.052 0.000 1.078 114 V CA 0.831 63.099 62.300 -0.054 0.000 1.102 114 V CB 0.293 32.087 31.823 -0.048 0.000 0.800 114 V HN 0.506 nan 8.190 nan 0.000 0.479 115 G N 2.218 110.977 108.800 -0.068 0.000 2.141 115 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.231 115 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.231 115 G C 0.367 175.238 174.900 -0.048 0.000 0.984 115 G CA 0.391 45.456 45.100 -0.059 0.000 0.660 115 G HN 0.670 nan 8.290 nan 0.000 0.525 116 N N -0.270 118.399 118.700 -0.050 0.000 2.238 116 N HA 0.219 4.959 4.740 -0.000 0.000 0.222 116 N C 0.437 175.922 175.510 -0.041 0.000 1.133 116 N CA 0.195 53.224 53.050 -0.036 0.000 0.854 116 N CB -0.231 38.242 38.487 -0.023 0.000 1.041 116 N HN 0.559 nan 8.380 nan 0.000 0.510 117 C N 2.017 121.281 119.300 -0.060 0.000 2.325 117 C HA 0.417 4.877 4.460 -0.000 0.000 0.347 117 C C 2.018 176.999 174.990 -0.015 0.000 1.263 117 C CA -1.031 57.955 59.018 -0.054 0.000 1.806 117 C CB -1.190 26.495 27.740 -0.092 0.000 2.405 117 C HN 0.524 nan 8.230 nan 0.000 0.537 118 I N 4.457 125.045 120.570 0.030 0.000 3.444 118 I HA 0.404 4.574 4.170 -0.000 0.000 0.287 118 I C 1.002 177.196 176.117 0.128 0.000 1.302 118 I CA 0.838 62.190 61.300 0.087 0.000 1.368 118 I CB -0.884 37.186 38.000 0.117 0.000 1.048 118 I HN 0.911 nan 8.210 nan 0.000 0.487 119 G N 0.390 109.212 108.800 0.036 0.000 2.316 119 G HA2 0.321 4.281 3.960 -0.000 0.000 0.349 119 G HA3 0.321 4.281 3.960 -0.000 0.000 0.349 119 G C -0.759 174.093 174.900 -0.079 0.000 1.274 119 G CA -0.480 44.530 45.100 -0.149 0.000 1.018 119 G HN 0.662 nan 8.290 nan 0.000 0.486 120 G N -1.022 107.582 108.800 -0.326 0.000 2.719 120 G HA2 0.674 4.634 3.960 -0.000 0.000 0.298 120 G HA3 0.674 4.634 3.960 -0.000 0.000 0.298 120 G C -0.917 173.954 174.900 -0.049 0.000 1.411 120 G CA -0.658 44.445 45.100 0.005 0.000 0.991 120 G HN 0.825 nan 8.290 nan 0.000 0.509 121 I N 1.961 122.633 120.570 0.170 0.000 2.315 121 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 121 I C -0.230 175.945 176.117 0.097 0.000 1.006 121 I CA -0.468 60.972 61.300 0.232 0.000 1.265 121 I CB 1.404 39.552 38.000 0.246 0.000 1.387 121 I HN 0.186 nan 8.210 nan 0.000 0.475 122 I N 7.389 128.018 120.570 0.099 0.000 2.330 122 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 122 I C -0.154 175.972 176.117 0.014 0.000 1.001 122 I CA -0.525 60.813 61.300 0.063 0.000 1.193 122 I CB 1.198 39.255 38.000 0.094 0.000 1.345 122 I HN 0.377 nan 8.210 nan 0.000 0.461 123 L N 6.499 127.711 121.223 -0.019 0.000 2.395 123 L HA 0.285 4.625 4.340 -0.000 0.000 0.268 123 L C 0.252 177.070 176.870 -0.087 0.000 1.223 123 L CA 0.245 55.026 54.840 -0.098 0.000 1.093 123 L CB -0.235 41.815 42.059 -0.016 0.000 1.349 123 L HN 0.613 nan 8.230 nan 0.000 0.427 124 T N 0.750 115.232 114.554 -0.120 0.000 2.923 124 T HA 0.613 4.963 4.350 -0.000 0.000 0.311 124 T C -0.146 174.493 174.700 -0.102 0.000 1.183 124 T CA -0.098 61.975 62.100 -0.046 0.000 1.020 124 T CB 1.839 70.731 68.868 0.039 0.000 1.165 124 T HN 0.344 nan 8.240 nan 0.000 0.482 125 A N 2.912 125.694 122.820 -0.064 0.000 2.637 125 A HA 0.687 5.007 4.320 -0.000 0.000 0.293 125 A C 1.187 178.672 177.584 -0.165 0.000 1.216 125 A CA 0.823 52.791 52.037 -0.116 0.000 0.956 125 A CB -0.794 18.157 19.000 -0.082 0.000 1.174 125 A HN 1.565 nan 8.150 nan 0.000 0.525 126 S N 0.413 116.050 115.700 -0.106 0.000 4.138 126 S HA -0.390 4.080 4.470 -0.000 0.000 0.574 126 S C 1.116 175.607 174.600 -0.181 0.000 1.895 126 S CA 2.679 60.811 58.200 -0.113 0.000 4.239 126 S CB -1.388 61.698 63.200 -0.190 0.000 0.264 126 S HN 1.578 nan 8.310 nan 0.000 0.489 127 H N 1.473 120.482 119.070 -0.100 0.000 2.517 127 H HA 0.574 5.130 4.556 -0.000 0.000 0.282 127 H C 0.289 175.478 175.328 -0.231 0.000 1.023 127 H CA 0.073 56.014 56.048 -0.179 0.000 1.169 127 H CB -0.573 29.139 29.762 -0.084 0.000 1.454 127 H HN 0.190 nan 8.280 nan 0.000 0.556 128 N N 2.364 120.849 118.700 -0.359 0.000 2.525 128 N HA 0.169 4.909 4.740 -0.000 0.000 0.271 128 N C -2.450 172.888 175.510 -0.285 0.000 1.194 128 N CA -2.101 50.795 53.050 -0.257 0.000 0.964 128 N CB 0.705 39.069 38.487 -0.205 0.000 1.126 128 N HN 0.185 nan 8.380 nan 0.000 0.452 129 P HA 0.178 nan 4.420 nan 0.000 0.270 129 P C -0.201 177.124 177.300 0.042 0.000 1.227 129 P CA -0.103 62.841 63.100 -0.261 0.000 0.788 129 P CB 0.556 32.006 31.700 -0.417 0.000 0.926 130 G N -1.121 107.838 108.800 0.264 0.000 2.680 130 G HA2 0.716 4.676 3.960 -0.000 0.000 0.290 130 G HA3 0.716 4.676 3.960 -0.000 0.000 0.290 130 G C -0.855 174.153 174.900 0.181 0.000 1.355 130 G CA -0.539 44.746 45.100 0.309 0.000 0.903 130 G HN 0.779 nan 8.290 nan 0.000 0.474 131 G N -0.809 108.089 108.800 0.164 0.000 2.375 131 G HA2 0.107 4.067 3.960 -0.000 0.000 0.663 131 G HA3 0.107 4.067 3.960 -0.000 0.000 0.663 131 G C 0.465 175.327 174.900 -0.064 0.000 1.391 131 G CA 0.308 45.434 45.100 0.043 0.000 0.949 131 G HN 0.826 nan 8.290 nan 0.000 0.646 132 K N 0.042 120.193 120.400 -0.414 0.000 1.991 132 K HA -0.134 4.186 4.320 -0.000 0.000 0.212 132 K C 2.199 178.658 176.600 -0.235 0.000 1.049 132 K CA 2.423 58.410 56.287 -0.500 0.000 0.932 132 K CB -0.189 31.839 32.500 -0.786 0.000 0.717 132 K HN 0.687 nan 8.250 nan 0.000 0.441 133 E N -0.515 119.580 120.200 -0.176 0.000 1.997 133 E HA -0.182 4.167 4.350 -0.000 0.000 0.201 133 E C 0.590 177.033 176.600 -0.261 0.000 1.011 133 E CA 1.504 57.813 56.400 -0.151 0.000 0.847 133 E CB -0.147 29.590 29.700 0.061 0.000 0.787 133 E HN 0.472 nan 8.360 nan 0.000 0.472 134 H N -0.600 118.433 119.070 -0.061 0.000 2.474 134 H HA 0.458 5.014 4.556 -0.000 0.000 0.250 134 H C -0.162 175.145 175.328 -0.035 0.000 1.307 134 H CA -0.027 55.996 56.048 -0.042 0.000 1.058 134 H CB 0.900 30.644 29.762 -0.030 0.000 1.693 134 H HN 0.164 nan 8.280 nan 0.000 0.552 135 G N -0.537 108.292 108.800 0.050 0.000 2.568 135 G HA2 0.426 4.386 3.960 -0.000 0.000 0.313 135 G HA3 0.426 4.386 3.960 -0.000 0.000 0.313 135 G C -0.901 174.035 174.900 0.060 0.000 1.227 135 G CA -0.608 44.533 45.100 0.068 0.000 0.979 135 G HN 0.138 nan 8.290 nan 0.000 0.486 136 D N -0.969 119.480 120.400 0.082 0.000 2.272 136 D HA 0.604 5.244 4.640 -0.000 0.000 0.247 136 D C -1.307 175.105 176.300 0.187 0.000 0.990 136 D CA -0.120 53.926 54.000 0.078 0.000 0.931 136 D CB 2.283 43.090 40.800 0.011 0.000 1.195 136 D HN 0.140 nan 8.370 nan 0.000 0.477 137 F N 0.272 120.223 119.950 0.001 0.000 2.529 137 F HA 0.642 5.169 4.527 -0.000 0.000 0.320 137 F C -0.202 175.606 175.800 0.013 0.000 1.118 137 F CA -0.541 57.483 58.000 0.040 0.000 0.915 137 F CB 1.788 40.811 39.000 0.038 0.000 1.161 137 F HN 0.258 nan 8.300 nan 0.000 0.445 138 G N 5.807 114.177 108.800 -0.716 0.000 2.481 138 G HA2 0.723 4.683 3.960 -0.000 0.000 0.315 138 G HA3 0.723 4.683 3.960 -0.000 0.000 0.315 138 G C -1.748 172.711 174.900 -0.735 0.000 1.231 138 G CA -0.857 43.908 45.100 -0.559 0.000 0.968 138 G HN 0.700 nan 8.290 nan 0.000 0.482 139 I N 0.836 121.176 120.570 -0.384 0.000 2.586 139 I HA 0.396 4.566 4.170 -0.000 0.000 0.288 139 I C -0.542 175.610 176.117 0.058 0.000 1.147 139 I CA -0.822 60.383 61.300 -0.158 0.000 1.047 139 I CB 2.504 40.487 38.000 -0.028 0.000 1.244 139 I HN 0.684 nan 8.210 nan 0.000 0.429 140 K N 4.648 125.132 120.400 0.140 0.000 2.495 140 K HA 0.671 4.991 4.320 -0.000 0.000 0.268 140 K C -1.988 174.800 176.600 0.312 0.000 1.008 140 K CA -0.815 55.609 56.287 0.228 0.000 0.882 140 K CB 3.043 35.619 32.500 0.126 0.000 1.443 140 K HN 0.341 nan 8.250 nan 0.000 0.447 141 F N 0.992 121.034 119.950 0.154 0.000 2.520 141 F HA 0.458 4.985 4.527 -0.000 0.000 0.322 141 F C -1.155 174.688 175.800 0.072 0.000 1.103 141 F CA -0.639 57.439 58.000 0.130 0.000 0.926 141 F CB 2.005 41.112 39.000 0.179 0.000 1.154 141 F HN 0.614 nan 8.300 nan 0.000 0.453 142 N N 4.761 123.069 118.700 -0.653 0.000 2.321 142 N HA 0.538 5.278 4.740 -0.000 0.000 0.299 142 N C -0.642 174.373 175.510 -0.825 0.000 1.048 142 N CA -0.857 51.906 53.050 -0.479 0.000 0.836 142 N CB 2.554 40.908 38.487 -0.221 0.000 1.269 142 N HN 0.459 nan 8.380 nan 0.000 0.486 143 V N 1.036 120.655 119.914 -0.492 0.000 3.698 143 V HA 0.229 4.349 4.120 -0.000 0.000 0.280 143 V C 1.542 177.498 176.094 -0.229 0.000 0.995 143 V CA -0.252 61.830 62.300 -0.363 0.000 1.000 143 V CB 0.405 32.076 31.823 -0.254 0.000 1.248 143 V HN 0.688 nan 8.190 nan 0.000 0.429 144 R N 0.158 120.579 120.500 -0.131 0.000 2.170 144 R HA -0.108 4.232 4.340 -0.000 0.000 0.242 144 R C 2.078 178.321 176.300 -0.096 0.000 1.145 144 R CA 1.769 57.813 56.100 -0.093 0.000 0.984 144 R CB -0.878 29.390 30.300 -0.055 0.000 0.869 144 R HN 1.002 nan 8.270 nan 0.000 0.455 145 T N -3.530 110.967 114.554 -0.095 0.000 3.129 145 T HA 0.203 4.553 4.350 -0.000 0.000 0.251 145 T C 1.429 176.080 174.700 -0.081 0.000 1.117 145 T CA 0.432 62.484 62.100 -0.080 0.000 1.034 145 T CB 0.693 69.521 68.868 -0.067 0.000 0.968 145 T HN 0.405 nan 8.240 nan 0.000 0.526 146 G N 1.094 109.834 108.800 -0.100 0.000 2.179 146 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.260 146 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.260 146 G C 0.301 175.165 174.900 -0.060 0.000 0.977 146 G CA -0.076 44.977 45.100 -0.079 0.000 0.641 146 G HN 1.160 nan 8.290 nan 0.000 0.533 147 A N 0.489 123.268 122.820 -0.068 0.000 2.286 147 A HA 0.785 5.105 4.320 -0.000 0.000 0.286 147 A C -1.835 175.725 177.584 -0.041 0.000 1.097 147 A CA -1.137 50.880 52.037 -0.033 0.000 0.821 147 A CB 0.587 19.569 19.000 -0.030 0.000 1.076 147 A HN 0.145 nan 8.150 nan 0.000 0.490 148 P HA 0.236 nan 4.420 nan 0.000 0.266 148 P C -0.198 177.098 177.300 -0.006 0.000 1.195 148 P CA 0.317 63.433 63.100 0.026 0.000 0.768 148 P CB 0.493 32.238 31.700 0.075 0.000 0.838 149 A N 5.244 128.073 122.820 0.014 0.000 2.531 149 A HA 0.250 4.570 4.320 -0.000 0.000 0.236 149 A C -1.895 175.727 177.584 0.063 0.000 1.062 149 A CA -0.621 51.414 52.037 -0.002 0.000 0.760 149 A CB -1.413 17.685 19.000 0.164 0.000 0.995 149 A HN 0.430 nan 8.150 nan 0.000 0.501 150 P HA 0.006 nan 4.420 nan 0.000 0.272 150 P C 0.876 178.248 177.300 0.120 0.000 1.248 150 P CA -0.196 62.944 63.100 0.067 0.000 0.799 150 P CB 0.467 32.211 31.700 0.073 0.000 0.997 151 E N 0.478 120.719 120.200 0.068 0.000 2.072 151 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 151 E C 1.150 177.814 176.600 0.107 0.000 0.985 151 E CA 1.318 57.758 56.400 0.066 0.000 0.801 151 E CB -0.191 29.520 29.700 0.018 0.000 0.750 151 E HN 0.465 nan 8.360 nan 0.000 0.452 152 D N 0.100 120.571 120.400 0.117 0.000 2.178 152 D HA -0.191 4.449 4.640 -0.000 0.000 0.202 152 D C 1.940 178.335 176.300 0.159 0.000 0.974 152 D CA 0.587 54.658 54.000 0.118 0.000 0.841 152 D CB -0.712 40.150 40.800 0.103 0.000 0.953 152 D HN 0.244 nan 8.370 nan 0.000 0.478 153 F N 2.643 122.630 119.950 0.062 0.000 2.113 153 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 153 F C 2.674 178.521 175.800 0.079 0.000 1.103 153 F CA 2.378 60.422 58.000 0.073 0.000 1.248 153 F CB -0.447 38.611 39.000 0.098 0.000 0.999 153 F HN 0.034 nan 8.300 nan 0.000 0.475 154 T N -2.949 111.788 114.554 0.305 0.000 2.915 154 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 154 T C 1.575 176.362 174.700 0.145 0.000 1.071 154 T CA 1.459 63.690 62.100 0.219 0.000 1.132 154 T CB -0.548 68.447 68.868 0.211 0.000 0.878 154 T HN 0.162 nan 8.240 nan 0.000 0.479 155 D N 0.948 121.420 120.400 0.119 0.000 2.183 155 D HA -0.035 4.605 4.640 -0.000 0.000 0.203 155 D C 2.466 178.818 176.300 0.088 0.000 0.969 155 D CA 0.716 54.791 54.000 0.126 0.000 0.842 155 D CB -0.129 40.727 40.800 0.093 0.000 0.957 155 D HN 0.393 nan 8.370 nan 0.000 0.484 156 Q N 0.235 120.032 119.800 -0.005 0.000 2.049 156 Q HA -0.015 4.325 4.340 -0.000 0.000 0.198 156 Q C 2.617 178.603 176.000 -0.023 0.000 0.971 156 Q CA 0.465 56.228 55.803 -0.067 0.000 0.833 156 Q CB -0.265 28.381 28.738 -0.155 0.000 0.896 156 Q HN 0.402 nan 8.270 nan 0.000 0.434 157 I N 0.288 120.803 120.570 -0.092 0.000 2.151 157 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 157 I C 2.373 178.513 176.117 0.037 0.000 1.080 157 I CA 1.577 62.811 61.300 -0.109 0.000 1.339 157 I CB -0.499 37.410 38.000 -0.152 0.000 1.039 157 I HN 0.128 nan 8.210 nan 0.000 0.409 158 Y N 1.970 122.276 120.300 0.011 0.000 2.070 158 Y HA -0.294 4.256 4.550 -0.000 0.000 0.280 158 Y C 2.772 178.674 175.900 0.002 0.000 1.148 158 Y CA 2.146 60.275 58.100 0.048 0.000 1.125 158 Y CB -1.044 37.446 38.460 0.050 0.000 0.975 158 Y HN 0.081 nan 8.280 nan 0.000 0.492 159 T N 0.208 114.588 114.554 -0.289 0.000 2.665 159 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 159 T C 1.666 176.145 174.700 -0.368 0.000 1.035 159 T CA 1.948 63.800 62.100 -0.413 0.000 1.151 159 T CB -0.535 68.139 68.868 -0.323 0.000 0.862 159 T HN 0.514 nan 8.240 nan 0.000 0.438 160 H N 0.901 119.852 119.070 -0.199 0.000 2.489 160 H HA -0.038 4.518 4.556 -0.000 0.000 0.293 160 H C 2.701 177.940 175.328 -0.147 0.000 1.066 160 H CA 1.794 57.743 56.048 -0.165 0.000 1.305 160 H CB -0.354 29.302 29.762 -0.176 0.000 1.386 160 H HN 0.570 nan 8.280 nan 0.000 0.551 161 T N -1.678 112.842 114.554 -0.057 0.000 2.942 161 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 161 T C 2.071 176.729 174.700 -0.069 0.000 1.062 161 T CA 1.308 63.394 62.100 -0.023 0.000 1.139 161 T CB -0.583 68.335 68.868 0.083 0.000 0.883 161 T HN 0.372 nan 8.240 nan 0.000 0.468 162 T N -1.081 113.355 114.554 -0.197 0.000 3.148 162 T HA 0.290 4.640 4.350 -0.000 0.000 0.253 162 T C 1.453 176.081 174.700 -0.119 0.000 1.134 162 T CA 0.075 62.073 62.100 -0.170 0.000 1.051 162 T CB -0.166 68.531 68.868 -0.285 0.000 0.959 162 T HN 0.481 nan 8.240 nan 0.000 0.525 163 K N 0.110 120.450 120.400 -0.100 0.000 2.410 163 K HA 0.396 4.716 4.320 -0.000 0.000 0.204 163 K C 0.737 177.322 176.600 -0.026 0.000 1.268 163 K CA -0.442 55.804 56.287 -0.069 0.000 0.896 163 K CB 0.103 32.549 32.500 -0.089 0.000 1.401 163 K HN 0.268 nan 8.250 nan 0.000 0.479 164 I N 3.052 123.624 120.570 0.003 0.000 3.415 164 I HA -0.333 3.837 4.170 -0.000 0.000 0.361 164 I C 0.168 176.303 176.117 0.030 0.000 1.155 164 I CA 1.270 62.592 61.300 0.037 0.000 1.595 164 I CB 0.474 38.508 38.000 0.057 0.000 1.239 164 I HN 0.307 nan 8.210 nan 0.000 0.463 165 K N 5.988 126.406 120.400 0.030 0.000 2.438 165 K HA 0.193 4.513 4.320 -0.000 0.000 0.206 165 K C -0.528 176.079 176.600 0.011 0.000 1.081 165 K CA -0.035 56.260 56.287 0.013 0.000 1.053 165 K CB 0.501 32.997 32.500 -0.006 0.000 0.908 165 K HN 0.792 nan 8.250 nan 0.000 0.556 166 E N -0.147 120.076 120.200 0.039 0.000 2.429 166 E HA 0.332 4.682 4.350 -0.000 0.000 0.280 166 E C -1.417 175.243 176.600 0.100 0.000 1.068 166 E CA -1.155 55.238 56.400 -0.012 0.000 0.837 166 E CB 1.181 30.851 29.700 -0.050 0.000 1.357 166 E HN -0.020 nan 8.360 nan 0.000 0.455 167 Y N -1.128 119.183 120.300 0.018 0.000 2.677 167 Y HA 0.602 5.152 4.550 -0.000 0.000 0.334 167 Y C -1.993 173.930 175.900 0.038 0.000 1.196 167 Y CA -1.492 56.623 58.100 0.025 0.000 1.059 167 Y CB 0.912 39.387 38.460 0.025 0.000 1.315 167 Y HN 0.538 nan 8.280 nan 0.000 0.455 168 L N 2.400 123.797 121.223 0.289 0.000 2.322 168 L HA 0.893 5.233 4.340 -0.000 0.000 0.279 168 L C -0.390 176.653 176.870 0.288 0.000 1.036 168 L CA -0.450 54.501 54.840 0.186 0.000 0.807 168 L CB 1.810 43.949 42.059 0.133 0.000 1.226 168 L HN 0.966 nan 8.230 nan 0.000 0.433 169 T N 0.573 115.246 114.554 0.199 0.000 2.647 169 T HA 0.736 5.086 4.350 -0.000 0.000 0.295 169 T C -0.776 174.021 174.700 0.161 0.000 1.126 169 T CA -0.598 61.636 62.100 0.223 0.000 1.040 169 T CB 2.231 71.257 68.868 0.263 0.000 1.472 169 T HN 0.319 nan 8.240 nan 0.000 0.500 170 V N -0.333 119.665 119.914 0.139 0.000 3.147 170 V HA 0.593 4.713 4.120 -0.000 0.000 0.306 170 V C -1.764 174.357 176.094 0.045 0.000 1.209 170 V CA -1.203 61.134 62.300 0.062 0.000 1.023 170 V CB 2.243 34.029 31.823 -0.061 0.000 1.059 170 V HN 0.941 nan 8.190 nan 0.000 0.435 171 D N 1.730 122.131 120.400 0.002 0.000 2.479 171 D HA 0.571 5.211 4.640 -0.000 0.000 0.247 171 D C -1.465 174.821 176.300 -0.023 0.000 1.119 171 D CA 0.091 54.089 54.000 -0.003 0.000 0.922 171 D CB 0.877 41.675 40.800 -0.004 0.000 1.014 171 D HN 0.555 nan 8.370 nan 0.000 0.510 172 Y N 0.591 120.729 120.300 -0.269 0.000 2.479 172 Y HA 0.231 4.781 4.550 -0.000 0.000 0.338 172 Y C -0.784 174.864 175.900 -0.420 0.000 1.055 172 Y CA -1.081 56.731 58.100 -0.480 0.000 1.023 172 Y CB 1.621 39.527 38.460 -0.924 0.000 1.287 172 Y HN 0.094 nan 8.280 nan 0.000 0.447 173 E N 6.242 125.947 120.200 -0.825 0.000 1.852 173 E HA 0.076 4.426 4.350 -0.000 0.000 0.276 173 E C 0.072 176.387 176.600 -0.475 0.000 1.163 173 E CA 0.019 56.126 56.400 -0.489 0.000 1.117 173 E CB 0.040 29.542 29.700 -0.330 0.000 1.124 173 E HN 0.651 nan 8.360 nan 0.000 0.458 174 F N 2.079 121.922 119.950 -0.177 0.000 2.134 174 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 174 F C 2.425 178.277 175.800 0.085 0.000 1.097 174 F CA 1.147 59.180 58.000 0.055 0.000 1.264 174 F CB -0.011 39.119 39.000 0.216 0.000 1.001 174 F HN 0.392 nan 8.300 nan 0.000 0.479 175 E N 0.217 120.357 120.200 -0.100 0.000 2.396 175 E HA -0.191 4.159 4.350 -0.000 0.000 0.200 175 E C 1.259 177.784 176.600 -0.124 0.000 1.023 175 E CA 0.950 57.048 56.400 -0.503 0.000 0.857 175 E CB -0.499 28.587 29.700 -1.024 0.000 0.775 175 E HN 0.365 nan 8.360 nan 0.000 0.525 176 K N 0.211 120.608 120.400 -0.005 0.000 2.352 176 K HA 0.085 4.405 4.320 -0.000 0.000 0.194 176 K C 0.826 177.456 176.600 0.050 0.000 1.038 176 K CA 0.478 56.769 56.287 0.008 0.000 1.023 176 K CB 0.057 32.544 32.500 -0.021 0.000 0.840 176 K HN 0.288 nan 8.250 nan 0.000 0.519 177 H N -0.584 118.571 119.070 0.140 0.000 2.755 177 H HA 0.386 4.942 4.556 -0.000 0.000 0.273 177 H C -0.170 175.369 175.328 0.352 0.000 1.055 177 H CA -0.059 56.171 56.048 0.304 0.000 1.191 177 H CB 0.759 30.864 29.762 0.572 0.000 1.536 177 H HN -0.072 nan 8.280 nan 0.000 0.529 178 I N 0.559 121.318 120.570 0.315 0.000 2.533 178 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 178 I C -0.544 175.525 176.117 -0.081 0.000 1.056 178 I CA -0.607 60.644 61.300 -0.082 0.000 1.057 178 I CB 2.368 40.423 38.000 0.091 0.000 1.240 178 I HN 0.112 nan 8.210 nan 0.000 0.423 179 N N 6.310 124.837 118.700 -0.288 0.000 2.558 179 N HA 0.343 5.083 4.740 -0.000 0.000 0.242 179 N C 0.820 176.307 175.510 -0.039 0.000 0.979 179 N CA -0.465 52.575 53.050 -0.018 0.000 0.931 179 N CB 1.037 39.592 38.487 0.114 0.000 1.122 179 N HN 0.674 nan 8.380 nan 0.000 0.508 180 L N 1.952 123.179 121.223 0.007 0.000 2.127 180 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 180 L C 0.945 177.824 176.870 0.014 0.000 1.089 180 L CA 1.117 55.940 54.840 -0.028 0.000 0.757 180 L CB -0.134 41.907 42.059 -0.030 0.000 0.899 180 L HN 0.630 nan 8.230 nan 0.000 0.434 181 D N -0.464 119.963 120.400 0.044 0.000 2.349 181 D HA -0.060 4.580 4.640 -0.000 0.000 0.224 181 D C 0.783 177.122 176.300 0.065 0.000 1.029 181 D CA 0.486 54.514 54.000 0.046 0.000 0.879 181 D CB 0.270 41.096 40.800 0.044 0.000 0.906 181 D HN 0.373 nan 8.370 nan 0.000 0.528 182 Q N 1.249 121.114 119.800 0.108 0.000 2.339 182 Q HA 0.284 4.624 4.340 -0.000 0.000 0.268 182 Q C -0.451 175.651 176.000 0.170 0.000 1.027 182 Q CA -0.528 55.355 55.803 0.134 0.000 0.759 182 Q CB 1.207 30.046 28.738 0.168 0.000 1.244 182 Q HN 0.028 nan 8.270 nan 0.000 0.464 183 I N 3.243 123.868 120.570 0.092 0.000 2.775 183 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 183 I C 0.832 176.979 176.117 0.049 0.000 1.203 183 I CA 1.012 62.356 61.300 0.074 0.000 1.433 183 I CB 0.213 38.228 38.000 0.026 0.000 1.354 183 I HN 0.864 nan 8.210 nan 0.000 0.579 184 G N 4.407 113.228 108.800 0.034 0.000 2.336 184 G HA2 0.296 4.256 3.960 -0.000 0.000 0.300 184 G HA3 0.296 4.256 3.960 -0.000 0.000 0.300 184 G C -1.711 173.082 174.900 -0.178 0.000 1.375 184 G CA -0.841 44.179 45.100 -0.133 0.000 0.885 184 G HN 0.383 nan 8.290 nan 0.000 0.599 185 V N 0.580 120.308 119.914 -0.310 0.000 2.398 185 V HA 0.569 4.689 4.120 -0.000 0.000 0.286 185 V C -1.043 174.826 176.094 -0.376 0.000 1.026 185 V CA -0.588 61.587 62.300 -0.208 0.000 0.868 185 V CB 1.083 32.821 31.823 -0.141 0.000 0.982 185 V HN 0.570 nan 8.190 nan 0.000 0.443 186 Y N 3.706 123.994 120.300 -0.019 0.000 2.402 186 Y HA 0.491 5.041 4.550 -0.000 0.000 0.332 186 Y C 0.499 176.325 175.900 -0.123 0.000 0.960 186 Y CA -0.836 57.233 58.100 -0.051 0.000 1.228 186 Y CB 1.061 39.595 38.460 0.123 0.000 1.120 186 Y HN 0.479 nan 8.280 nan 0.000 0.491 187 K N 3.841 124.134 120.400 -0.179 0.000 2.130 187 K HA 0.624 4.944 4.320 -0.000 0.000 0.268 187 K C -1.294 175.109 176.600 -0.327 0.000 0.983 187 K CA -0.504 55.715 56.287 -0.114 0.000 0.893 187 K CB 1.230 33.686 32.500 -0.072 0.000 1.066 187 K HN 0.373 nan 8.250 nan 0.000 0.450 188 F N 0.396 120.509 119.950 0.273 0.000 2.631 188 F HA 0.299 4.826 4.527 -0.000 0.000 0.328 188 F C -0.045 175.914 175.800 0.265 0.000 1.067 188 F CA -1.084 57.075 58.000 0.266 0.000 0.969 188 F CB 1.681 40.857 39.000 0.294 0.000 1.332 188 F HN 0.338 nan 8.300 nan 0.000 0.490 189 E N 0.362 120.780 120.200 0.363 0.000 2.129 189 E HA 0.566 4.916 4.350 -0.000 0.000 0.268 189 E C -0.233 176.466 176.600 0.166 0.000 0.900 189 E CA -0.235 56.309 56.400 0.240 0.000 0.755 189 E CB 1.286 31.081 29.700 0.158 0.000 1.117 189 E HN 0.734 nan 8.360 nan 0.000 0.410 190 G N 1.446 110.360 108.800 0.191 0.000 2.552 190 G HA2 0.430 4.390 3.960 -0.000 0.000 0.324 190 G HA3 0.430 4.390 3.960 -0.000 0.000 0.324 190 G C -0.665 174.298 174.900 0.105 0.000 1.217 190 G CA -0.641 44.584 45.100 0.209 0.000 0.989 190 G HN 0.411 nan 8.290 nan 0.000 0.490 191 T N 1.301 115.934 114.554 0.131 0.000 3.375 191 T HA 0.450 4.800 4.350 -0.000 0.000 0.363 191 T C 0.244 174.955 174.700 0.018 0.000 1.837 191 T CA -0.216 61.915 62.100 0.052 0.000 1.445 191 T CB -0.095 68.799 68.868 0.044 0.000 1.089 191 T HN 0.395 nan 8.240 nan 0.000 0.722 192 R N 0.818 121.295 120.500 -0.038 0.000 2.867 192 R HA 0.610 4.950 4.340 -0.000 0.000 0.268 192 R C -0.738 175.521 176.300 -0.068 0.000 1.014 192 R CA -1.111 54.935 56.100 -0.088 0.000 0.946 192 R CB 1.791 31.971 30.300 -0.199 0.000 1.208 192 R HN 0.300 nan 8.270 nan 0.000 0.477 193 L N 2.956 124.139 121.223 -0.067 0.000 2.380 193 L HA 0.061 4.401 4.340 -0.000 0.000 0.273 193 L C 0.651 177.490 176.870 -0.052 0.000 1.138 193 L CA 0.172 54.982 54.840 -0.049 0.000 0.832 193 L CB 0.388 42.422 42.059 -0.043 0.000 1.124 193 L HN 0.787 nan 8.230 nan 0.000 0.454 194 E N 0.888 121.064 120.200 -0.039 0.000 4.540 194 E HA -0.263 4.087 4.350 -0.000 0.000 0.175 194 E C -0.019 176.561 176.600 -0.033 0.000 1.236 194 E CA 1.692 58.074 56.400 -0.031 0.000 2.396 194 E CB -0.854 28.830 29.700 -0.027 0.000 1.797 194 E HN 0.641 nan 8.360 nan 0.000 0.437 195 K N 1.981 122.353 120.400 -0.045 0.000 2.266 195 K HA 0.366 4.686 4.320 -0.000 0.000 0.274 195 K C 0.856 177.419 176.600 -0.061 0.000 1.090 195 K CA 0.544 56.811 56.287 -0.033 0.000 0.925 195 K CB 0.835 33.323 32.500 -0.020 0.000 1.225 195 K HN 0.290 nan 8.250 nan 0.000 0.458 196 S N 1.027 116.652 115.700 -0.125 0.000 2.548 196 S HA 0.044 4.514 4.470 -0.000 0.000 0.215 196 S C 0.602 175.067 174.600 -0.225 0.000 0.976 196 S CA -0.033 58.044 58.200 -0.205 0.000 0.908 196 S CB -0.070 62.939 63.200 -0.318 0.000 0.781 196 S HN 0.476 nan 8.310 nan 0.000 0.519 197 H N 0.091 119.250 119.070 0.149 0.000 2.670 197 H HA 0.716 5.272 4.556 -0.000 0.000 0.361 197 H C -1.561 173.975 175.328 0.347 0.000 1.169 197 H CA -1.114 55.065 56.048 0.220 0.000 1.198 197 H CB 1.548 31.401 29.762 0.152 0.000 1.700 197 H HN 0.303 nan 8.280 nan 0.000 0.542 198 F N 0.691 120.870 119.950 0.382 0.000 2.639 198 F HA 0.276 4.803 4.527 -0.000 0.000 0.320 198 F C -1.384 174.681 175.800 0.441 0.000 1.128 198 F CA -0.403 57.813 58.000 0.360 0.000 1.037 198 F CB 1.453 40.720 39.000 0.445 0.000 1.288 198 F HN 0.501 nan 8.300 nan 0.000 0.463 199 E N 3.918 123.900 120.200 -0.363 0.000 2.336 199 E HA 0.760 5.110 4.350 -0.000 0.000 0.267 199 E C -1.619 174.739 176.600 -0.403 0.000 0.906 199 E CA -1.343 54.952 56.400 -0.175 0.000 0.781 199 E CB 3.156 32.829 29.700 -0.046 0.000 1.261 199 E HN 0.359 nan 8.360 nan 0.000 0.436 200 V N 2.164 122.060 119.914 -0.030 0.000 2.482 200 V HA 0.277 4.397 4.120 -0.000 0.000 0.295 200 V C -0.627 175.528 176.094 0.103 0.000 1.026 200 V CA -0.746 61.546 62.300 -0.013 0.000 0.856 200 V CB 1.643 33.515 31.823 0.082 0.000 1.001 200 V HN 0.499 nan 8.190 nan 0.000 0.424 201 K N 4.619 124.994 120.400 -0.041 0.000 2.339 201 K HA 0.622 4.942 4.320 -0.000 0.000 0.264 201 K C -0.617 175.961 176.600 -0.036 0.000 0.986 201 K CA -0.555 55.683 56.287 -0.081 0.000 0.866 201 K CB 1.792 34.048 32.500 -0.407 0.000 1.103 201 K HN 0.617 nan 8.250 nan 0.000 0.441 202 V N 2.640 122.607 119.914 0.089 0.000 2.408 202 V HA 0.381 4.501 4.120 -0.000 0.000 0.267 202 V C -0.108 176.005 176.094 0.032 0.000 1.047 202 V CA -0.764 61.570 62.300 0.056 0.000 0.937 202 V CB 0.979 32.875 31.823 0.121 0.000 0.999 202 V HN 0.484 nan 8.190 nan 0.000 0.472 203 V N 4.070 123.987 119.914 0.005 0.000 2.834 203 V HA 0.432 4.552 4.120 -0.000 0.000 0.313 203 V C 0.290 176.388 176.094 0.006 0.000 1.060 203 V CA -0.566 61.739 62.300 0.009 0.000 0.989 203 V CB 1.771 33.582 31.823 -0.019 0.000 1.041 203 V HN 1.124 nan 8.190 nan 0.000 0.459 204 D N 2.848 123.256 120.400 0.014 0.000 2.450 204 D HA -0.051 4.589 4.640 -0.000 0.000 0.247 204 D C 1.055 177.344 176.300 -0.020 0.000 1.162 204 D CA 0.948 54.938 54.000 -0.017 0.000 0.879 204 D CB 1.784 42.568 40.800 -0.027 0.000 1.163 204 D HN 0.829 nan 8.370 nan 0.000 0.472 205 T N 1.640 116.153 114.554 -0.068 0.000 3.035 205 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 205 T C 1.501 176.085 174.700 -0.194 0.000 1.109 205 T CA 1.732 63.781 62.100 -0.085 0.000 1.119 205 T CB 0.036 68.828 68.868 -0.126 0.000 0.900 205 T HN 0.386 nan 8.240 nan 0.000 0.503 206 V N -1.956 117.814 119.914 -0.240 0.000 3.562 206 V HA 0.319 4.439 4.120 -0.000 0.000 0.270 206 V C 2.184 178.288 176.094 0.016 0.000 1.418 206 V CA 0.631 62.787 62.300 -0.239 0.000 1.033 206 V CB -0.302 31.235 31.823 -0.477 0.000 0.820 206 V HN 0.416 nan 8.190 nan 0.000 0.441 207 Q N 1.371 121.145 119.800 -0.044 0.000 2.014 207 Q HA -0.278 4.062 4.340 -0.000 0.000 0.207 207 Q C 1.931 178.016 176.000 0.142 0.000 0.993 207 Q CA 2.855 58.669 55.803 0.018 0.000 0.850 207 Q CB -0.325 28.415 28.738 0.003 0.000 0.916 207 Q HN 0.685 nan 8.270 nan 0.000 0.417 208 D N -0.576 119.953 120.400 0.214 0.000 2.104 208 D HA -0.196 4.443 4.640 -0.000 0.000 0.194 208 D C 1.797 178.301 176.300 0.340 0.000 0.994 208 D CA 1.353 55.525 54.000 0.287 0.000 0.830 208 D CB -0.461 40.545 40.800 0.344 0.000 0.959 208 D HN 0.390 nan 8.370 nan 0.000 0.452 209 Y N 1.938 122.410 120.300 0.286 0.000 2.207 209 Y HA -0.250 4.300 4.550 -0.000 0.000 0.287 209 Y C 2.399 178.372 175.900 0.122 0.000 1.156 209 Y CA 1.902 60.131 58.100 0.216 0.000 1.182 209 Y CB -0.380 38.286 38.460 0.344 0.000 0.979 209 Y HN -0.114 nan 8.280 nan 0.000 0.521 210 T N 0.322 115.018 114.554 0.237 0.000 2.737 210 T HA -0.216 4.134 4.350 -0.000 0.000 0.265 210 T C 1.705 176.348 174.700 -0.096 0.000 1.038 210 T CA 1.726 63.894 62.100 0.112 0.000 1.144 210 T CB -0.278 68.738 68.868 0.247 0.000 0.866 210 T HN 0.456 nan 8.240 nan 0.000 0.434 211 Q N 0.281 120.045 119.800 -0.060 0.000 2.112 211 Q HA -0.123 4.217 4.340 -0.000 0.000 0.206 211 Q C 2.345 178.232 176.000 -0.188 0.000 0.987 211 Q CA 1.253 56.984 55.803 -0.119 0.000 0.858 211 Q CB -0.415 28.304 28.738 -0.032 0.000 0.905 211 Q HN 0.327 nan 8.270 nan 0.000 0.420 212 L N 0.083 121.163 121.223 -0.239 0.000 2.017 212 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 212 L C 2.075 178.746 176.870 -0.331 0.000 1.073 212 L CA 1.742 56.368 54.840 -0.356 0.000 0.745 212 L CB -0.374 41.278 42.059 -0.678 0.000 0.894 212 L HN 0.230 nan 8.230 nan 0.000 0.432 213 M N -0.939 118.468 119.600 -0.321 0.000 2.159 213 M HA -0.216 4.264 4.480 -0.000 0.000 0.263 213 M C 2.262 178.559 176.300 -0.005 0.000 1.063 213 M CA 1.549 56.797 55.300 -0.087 0.000 1.110 213 M CB -1.216 31.436 32.600 0.087 0.000 1.374 213 M HN 0.454 nan 8.290 nan 0.000 0.411 214 Q N -0.545 119.063 119.800 -0.320 0.000 2.291 214 Q HA -0.128 4.212 4.340 -0.000 0.000 0.205 214 Q C 2.050 177.901 176.000 -0.249 0.000 0.970 214 Q CA 0.939 56.411 55.803 -0.550 0.000 0.876 214 Q CB 0.062 28.359 28.738 -0.735 0.000 0.935 214 Q HN 0.463 nan 8.270 nan 0.000 0.455 215 K N 0.358 120.633 120.400 -0.209 0.000 2.166 215 K HA 0.014 4.334 4.320 -0.000 0.000 0.201 215 K C 1.765 178.254 176.600 -0.185 0.000 1.052 215 K CA 0.293 56.483 56.287 -0.163 0.000 0.969 215 K CB 0.284 32.696 32.500 -0.146 0.000 0.761 215 K HN 0.151 nan 8.250 nan 0.000 0.459 216 L N 0.233 121.285 121.223 -0.285 0.000 2.131 216 L HA 0.053 4.393 4.340 -0.000 0.000 0.206 216 L C 0.231 176.697 176.870 -0.673 0.000 1.087 216 L CA 0.492 55.023 54.840 -0.515 0.000 0.767 216 L CB 0.032 41.639 42.059 -0.753 0.000 0.917 216 L HN -0.013 nan 8.230 nan 0.000 0.441 217 F N -1.052 118.889 119.950 -0.015 0.000 2.538 217 F HA 0.263 4.790 4.527 -0.000 0.000 0.325 217 F C 0.247 176.116 175.800 0.114 0.000 1.066 217 F CA -1.680 56.325 58.000 0.008 0.000 0.946 217 F CB 0.772 39.764 39.000 -0.013 0.000 1.199 217 F HN -0.261 nan 8.300 nan 0.000 0.473 218 D N 1.848 122.395 120.400 0.246 0.000 2.402 218 D HA 0.076 4.716 4.640 -0.000 0.000 0.235 218 D C 0.685 177.096 176.300 0.185 0.000 1.226 218 D CA 0.179 54.273 54.000 0.156 0.000 0.918 218 D CB 0.008 40.840 40.800 0.053 0.000 1.043 218 D HN 0.282 nan 8.370 nan 0.000 0.506 219 F N 1.987 121.912 119.950 -0.040 0.000 2.293 219 F HA -0.055 4.472 4.527 -0.000 0.000 0.300 219 F C 1.786 177.531 175.800 -0.091 0.000 1.086 219 F CA 0.669 58.623 58.000 -0.077 0.000 1.375 219 F CB -0.121 38.829 39.000 -0.085 0.000 1.045 219 F HN 0.377 nan 8.300 nan 0.000 0.516 220 D N -0.414 120.037 120.400 0.086 0.000 2.178 220 D HA -0.155 4.485 4.640 -0.000 0.000 0.202 220 D C 2.160 178.426 176.300 -0.056 0.000 0.974 220 D CA 0.670 54.674 54.000 0.006 0.000 0.841 220 D CB -0.176 40.623 40.800 -0.002 0.000 0.953 220 D HN 0.125 nan 8.370 nan 0.000 0.478 221 L N 0.347 121.520 121.223 -0.083 0.000 2.005 221 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 221 L C 1.816 178.580 176.870 -0.175 0.000 1.072 221 L CA 1.469 56.214 54.840 -0.158 0.000 0.744 221 L CB -0.388 41.550 42.059 -0.201 0.000 0.895 221 L HN 0.078 nan 8.230 nan 0.000 0.433 222 L N -0.714 120.392 121.223 -0.194 0.000 2.042 222 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 222 L C 2.547 179.358 176.870 -0.097 0.000 1.076 222 L CA 1.547 56.258 54.840 -0.215 0.000 0.749 222 L CB -0.657 41.154 42.059 -0.414 0.000 0.893 222 L HN 0.201 nan 8.230 nan 0.000 0.432 223 K N 0.273 120.597 120.400 -0.127 0.000 2.152 223 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 223 K C 2.074 178.669 176.600 -0.008 0.000 1.048 223 K CA 1.212 57.465 56.287 -0.058 0.000 0.933 223 K CB -0.541 31.928 32.500 -0.051 0.000 0.721 223 K HN 0.389 nan 8.250 nan 0.000 0.447 224 G N 0.735 109.500 108.800 -0.059 0.000 2.408 224 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 224 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 224 G C 1.375 176.219 174.900 -0.093 0.000 1.150 224 G CA 0.557 45.614 45.100 -0.070 0.000 0.776 224 G HN 0.214 nan 8.290 nan 0.000 0.542 225 L N -0.766 120.359 121.223 -0.164 0.000 2.072 225 L HA 0.311 4.651 4.340 -0.000 0.000 0.205 225 L C 2.341 178.998 176.870 -0.356 0.000 1.079 225 L CA 1.297 55.917 54.840 -0.366 0.000 0.752 225 L CB -0.530 41.150 42.059 -0.632 0.000 0.906 225 L HN 0.137 nan 8.230 nan 0.000 0.436 226 F N -0.453 119.347 119.950 -0.250 0.000 2.293 226 F HA -0.079 4.448 4.527 -0.000 0.000 0.300 226 F C 2.496 178.343 175.800 0.079 0.000 1.086 226 F CA 1.314 59.328 58.000 0.022 0.000 1.375 226 F CB -0.649 38.324 39.000 -0.045 0.000 1.045 226 F HN 0.060 nan 8.300 nan 0.000 0.516 227 S N -1.067 114.722 115.700 0.147 0.000 2.528 227 S HA -0.044 4.426 4.470 -0.000 0.000 0.219 227 S C 0.771 175.412 174.600 0.069 0.000 0.985 227 S CA -0.184 58.074 58.200 0.095 0.000 0.914 227 S CB -0.480 62.753 63.200 0.055 0.000 0.776 227 S HN 0.197 nan 8.310 nan 0.000 0.526 228 N N 3.099 121.836 118.700 0.062 0.000 2.440 228 N HA -0.050 4.690 4.740 -0.000 0.000 0.265 228 N C 1.221 176.778 175.510 0.079 0.000 1.239 228 N CA 0.113 53.205 53.050 0.071 0.000 0.909 228 N CB 0.752 39.296 38.487 0.095 0.000 1.066 228 N HN 0.171 nan 8.380 nan 0.000 0.474 229 K N 3.017 123.442 120.400 0.042 0.000 2.211 229 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 229 K C 0.018 176.592 176.600 -0.043 0.000 1.047 229 K CA 1.421 57.713 56.287 0.008 0.000 0.935 229 K CB 0.053 32.557 32.500 0.007 0.000 0.728 229 K HN 0.423 nan 8.250 nan 0.000 0.452 230 D N -0.087 120.274 120.400 -0.064 0.000 2.340 230 D HA 0.039 4.679 4.640 -0.000 0.000 0.220 230 D C -0.496 175.487 176.300 -0.528 0.000 1.039 230 D CA -0.000 53.851 54.000 -0.248 0.000 0.866 230 D CB -0.224 40.453 40.800 -0.204 0.000 0.913 230 D HN 0.118 nan 8.370 nan 0.000 0.523 231 F N 2.431 122.108 119.950 -0.455 0.000 2.404 231 F HA 0.261 4.788 4.527 -0.000 0.000 0.358 231 F C 0.250 175.879 175.800 -0.285 0.000 1.120 231 F CA -1.226 56.505 58.000 -0.449 0.000 1.144 231 F CB 0.451 39.308 39.000 -0.238 0.000 1.133 231 F HN -0.286 nan 8.300 nan 0.000 0.495 232 S N 6.362 121.561 115.700 -0.834 0.000 2.537 232 S HA 0.761 5.231 4.470 -0.000 0.000 0.301 232 S C -1.106 173.032 174.600 -0.770 0.000 1.092 232 S CA -0.701 57.125 58.200 -0.622 0.000 1.048 232 S CB 2.063 65.055 63.200 -0.347 0.000 1.053 232 S HN 0.648 nan 8.310 nan 0.000 0.501 233 F N 1.000 120.554 119.950 -0.660 0.000 2.596 233 F HA 0.751 5.278 4.527 -0.000 0.000 0.311 233 F C -1.138 174.560 175.800 -0.170 0.000 1.116 233 F CA -0.691 57.031 58.000 -0.465 0.000 0.957 233 F CB 1.564 40.185 39.000 -0.631 0.000 1.250 233 F HN 0.590 nan 8.300 nan 0.000 0.444 234 R N 5.067 125.052 120.500 -0.858 0.000 2.513 234 R HA 0.533 4.873 4.340 -0.000 0.000 0.301 234 R C -2.183 173.615 176.300 -0.836 0.000 0.968 234 R CA -0.832 54.851 56.100 -0.695 0.000 0.872 234 R CB 1.553 31.623 30.300 -0.383 0.000 1.177 234 R HN 0.636 nan 8.270 nan 0.000 0.444 235 F N 2.005 121.545 119.950 -0.683 0.000 2.518 235 F HA 0.400 4.927 4.527 -0.000 0.000 0.323 235 F C -0.933 174.796 175.800 -0.119 0.000 1.129 235 F CA -0.937 56.854 58.000 -0.348 0.000 0.920 235 F CB 1.700 40.637 39.000 -0.105 0.000 1.160 235 F HN 0.366 nan 8.300 nan 0.000 0.440 236 D N 3.560 123.512 120.400 -0.746 0.000 2.392 236 D HA 0.323 4.963 4.640 -0.000 0.000 0.228 236 D C 0.756 176.732 176.300 -0.540 0.000 1.074 236 D CA -0.202 53.524 54.000 -0.457 0.000 0.838 236 D CB 1.770 42.370 40.800 -0.333 0.000 1.067 236 D HN 0.762 nan 8.370 nan 0.000 0.511 237 G N 3.105 111.818 108.800 -0.146 0.000 2.985 237 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.209 237 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.209 237 G C 1.017 175.955 174.900 0.064 0.000 1.165 237 G CA -0.203 44.950 45.100 0.088 0.000 0.776 237 G HN 0.696 nan 8.290 nan 0.000 0.541 238 M N -0.401 119.183 119.600 -0.028 0.000 2.375 238 M HA -0.298 4.182 4.480 -0.000 0.000 0.197 238 M C 0.627 177.094 176.300 0.278 0.000 0.414 238 M CA 1.125 56.474 55.300 0.082 0.000 0.442 238 M CB -2.050 30.593 32.600 0.072 0.000 1.527 238 M HN 0.630 nan 8.290 nan 0.000 0.864 239 H N -3.698 115.492 119.070 0.200 0.000 3.047 239 H HA -0.090 4.466 4.556 -0.000 0.000 0.263 239 H C 1.021 176.554 175.328 0.342 0.000 1.168 239 H CA 1.060 57.247 56.048 0.230 0.000 1.152 239 H CB -1.668 28.219 29.762 0.209 0.000 1.278 239 H HN 0.802 nan 8.280 nan 0.000 0.339 240 G N -0.925 108.157 108.800 0.470 0.000 2.702 240 G HA2 0.357 4.317 3.960 -0.000 0.000 0.254 240 G HA3 0.357 4.317 3.960 -0.000 0.000 0.254 240 G C 0.870 175.989 174.900 0.365 0.000 1.380 240 G CA -0.073 45.366 45.100 0.565 0.000 1.042 240 G HN 0.172 nan 8.290 nan 0.000 0.557 241 V N 0.543 120.672 119.914 0.359 0.000 2.913 241 V HA 0.030 4.150 4.120 -0.000 0.000 0.260 241 V C 2.890 179.212 176.094 0.381 0.000 1.098 241 V CA 2.243 64.730 62.300 0.312 0.000 1.121 241 V CB -0.563 31.438 31.823 0.296 0.000 0.714 241 V HN 0.761 nan 8.190 nan 0.000 0.487 242 A N -0.064 122.976 122.820 0.366 0.000 2.125 242 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 242 A C 2.262 180.117 177.584 0.453 0.000 1.156 242 A CA 1.470 53.763 52.037 0.425 0.000 0.671 242 A CB -1.028 18.249 19.000 0.462 0.000 0.794 242 A HN 0.604 nan 8.150 nan 0.000 0.459 243 G N 0.857 109.872 108.800 0.358 0.000 2.628 243 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 243 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 243 G C -0.181 174.837 174.900 0.196 0.000 1.240 243 G CA 1.393 46.660 45.100 0.277 0.000 0.792 243 G HN 0.490 nan 8.290 nan 0.000 0.593 244 P HA -0.150 nan 4.420 nan 0.000 0.216 244 P C 1.245 178.505 177.300 -0.065 0.000 1.153 244 P CA 1.239 64.313 63.100 -0.043 0.000 0.858 244 P CB -0.184 31.396 31.700 -0.200 0.000 0.789 245 Y N -0.452 119.869 120.300 0.035 0.000 2.224 245 Y HA -0.143 4.407 4.550 -0.000 0.000 0.289 245 Y C 2.596 178.419 175.900 -0.128 0.000 1.146 245 Y CA 1.262 59.355 58.100 -0.012 0.000 1.182 245 Y CB -1.333 37.078 38.460 -0.080 0.000 0.983 245 Y HN -0.078 nan 8.280 nan 0.000 0.524 246 A N 0.236 123.060 122.820 0.006 0.000 1.897 246 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 246 A C 2.137 179.728 177.584 0.012 0.000 1.181 246 A CA 1.428 53.341 52.037 -0.207 0.000 0.620 246 A CB -0.439 18.522 19.000 -0.065 0.000 0.821 246 A HN 0.371 nan 8.150 nan 0.000 0.443 247 K N -1.246 119.220 120.400 0.111 0.000 2.009 247 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 247 K C 2.152 178.808 176.600 0.093 0.000 1.049 247 K CA 1.908 58.273 56.287 0.129 0.000 0.929 247 K CB -0.383 32.189 32.500 0.120 0.000 0.714 247 K HN 0.685 nan 8.250 nan 0.000 0.440 248 H N 0.636 119.694 119.070 -0.019 0.000 2.326 248 H HA 0.001 4.557 4.556 -0.000 0.000 0.301 248 H C 1.807 177.113 175.328 -0.037 0.000 1.081 248 H CA 1.682 57.716 56.048 -0.023 0.000 1.334 248 H CB 0.044 29.787 29.762 -0.031 0.000 1.385 248 H HN 0.084 nan 8.280 nan 0.000 0.504 249 I N -0.931 119.561 120.570 -0.130 0.000 2.188 249 I HA -0.190 3.980 4.170 -0.000 0.000 0.237 249 I C 1.621 177.552 176.117 -0.310 0.000 1.073 249 I CA 0.820 61.975 61.300 -0.240 0.000 1.359 249 I CB -0.269 37.510 38.000 -0.368 0.000 1.083 249 I HN 0.158 nan 8.210 nan 0.000 0.412 250 F N 0.985 120.831 119.950 -0.173 0.000 2.259 250 F HA 0.005 4.532 4.527 -0.000 0.000 0.298 250 F C 2.307 177.990 175.800 -0.196 0.000 1.088 250 F CA 0.957 58.783 58.000 -0.290 0.000 1.358 250 F CB -1.523 37.478 39.000 0.002 0.000 1.040 250 F HN 0.001 nan 8.300 nan 0.000 0.505 251 G N -0.831 108.023 108.800 0.090 0.000 2.695 251 G HA2 -0.078 3.881 3.960 -0.000 0.000 0.219 251 G HA3 -0.078 3.881 3.960 -0.000 0.000 0.219 251 G C 1.663 176.554 174.900 -0.016 0.000 1.295 251 G CA 0.832 45.975 45.100 0.072 0.000 0.882 251 G HN 0.203 nan 8.290 nan 0.000 0.570 252 T N 1.575 116.098 114.554 -0.052 0.000 2.699 252 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 252 T C 2.413 177.032 174.700 -0.135 0.000 1.036 252 T CA 1.353 63.397 62.100 -0.093 0.000 1.147 252 T CB -0.231 68.553 68.868 -0.140 0.000 0.862 252 T HN 0.090 nan 8.240 nan 0.000 0.446 253 L N -0.378 120.727 121.223 -0.196 0.000 2.189 253 L HA 0.241 4.581 4.340 -0.000 0.000 0.199 253 L C 2.145 178.941 176.870 -0.123 0.000 1.074 253 L CA 0.695 55.456 54.840 -0.133 0.000 0.783 253 L CB -0.275 41.736 42.059 -0.081 0.000 0.955 253 L HN 0.155 nan 8.230 nan 0.000 0.460 254 L N 0.224 121.296 121.223 -0.251 0.000 2.591 254 L HA 0.184 4.524 4.340 -0.000 0.000 0.228 254 L C 0.855 177.552 176.870 -0.288 0.000 1.133 254 L CA 0.201 54.777 54.840 -0.439 0.000 0.880 254 L CB -0.529 40.913 42.059 -1.030 0.000 1.033 254 L HN 0.489 nan 8.230 nan 0.000 0.450 255 G N 1.421 110.146 108.800 -0.125 0.000 2.351 255 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.297 255 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.297 255 G C 0.198 175.169 174.900 0.118 0.000 1.054 255 G CA 0.206 45.308 45.100 0.004 0.000 1.123 255 G HN 0.501 nan 8.290 nan 0.000 0.512 256 C N 0.319 119.719 119.300 0.166 0.000 2.351 256 C HA 0.924 5.384 4.460 -0.000 0.000 0.359 256 C C 1.332 176.451 174.990 0.216 0.000 1.193 256 C CA -0.229 58.977 59.018 0.314 0.000 2.270 256 C CB 1.108 29.138 27.740 0.484 0.000 2.369 256 C HN 1.721 nan 8.230 nan 0.000 0.553 257 S N 1.818 117.633 115.700 0.193 0.000 2.568 257 S HA 0.163 4.633 4.470 -0.000 0.000 0.282 257 S C 0.633 175.317 174.600 0.139 0.000 1.338 257 S CA -0.171 58.107 58.200 0.129 0.000 1.045 257 S CB 0.507 63.760 63.200 0.088 0.000 0.873 257 S HN 0.820 nan 8.310 nan 0.000 0.516 258 K N 1.521 121.984 120.400 0.104 0.000 2.283 258 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 258 K C 1.962 178.617 176.600 0.091 0.000 1.048 258 K CA 1.667 58.015 56.287 0.102 0.000 0.948 258 K CB -0.349 32.197 32.500 0.077 0.000 0.742 258 K HN 0.940 nan 8.250 nan 0.000 0.458 259 E N -0.490 119.753 120.200 0.071 0.000 2.427 259 E HA -0.003 4.347 4.350 -0.000 0.000 0.196 259 E C 1.186 177.810 176.600 0.040 0.000 1.028 259 E CA 0.751 57.178 56.400 0.044 0.000 0.864 259 E CB 0.026 29.739 29.700 0.021 0.000 0.813 259 E HN -0.021 nan 8.360 nan 0.000 0.514 260 S N 0.713 116.466 115.700 0.088 0.000 2.453 260 S HA 0.063 4.533 4.470 -0.000 0.000 0.231 260 S C 0.729 175.379 174.600 0.083 0.000 1.005 260 S CA 0.384 58.639 58.200 0.093 0.000 0.949 260 S CB -0.098 63.277 63.200 0.291 0.000 0.774 260 S HN 0.220 nan 8.310 nan 0.000 0.510 261 L N 2.507 123.821 121.223 0.152 0.000 2.264 261 L HA 0.471 4.811 4.340 -0.000 0.000 0.289 261 L C -0.808 176.128 176.870 0.109 0.000 1.044 261 L CA -0.323 54.635 54.840 0.197 0.000 0.807 261 L CB 0.942 43.157 42.059 0.260 0.000 1.192 261 L HN 0.061 nan 8.230 nan 0.000 0.425 262 L N 3.640 124.907 121.223 0.073 0.000 2.329 262 L HA 0.411 4.751 4.340 -0.000 0.000 0.279 262 L C 0.351 177.194 176.870 -0.045 0.000 1.014 262 L CA -0.715 54.119 54.840 -0.011 0.000 0.814 262 L CB 1.345 43.359 42.059 -0.075 0.000 1.257 262 L HN 0.658 nan 8.230 nan 0.000 0.424 263 N N 0.920 119.546 118.700 -0.124 0.000 2.714 263 N HA -0.198 4.542 4.740 -0.000 0.000 0.252 263 N C -0.000 175.418 175.510 -0.152 0.000 1.014 263 N CA 0.167 53.005 53.050 -0.354 0.000 0.735 263 N CB -0.930 37.173 38.487 -0.640 0.000 0.924 263 N HN 0.572 nan 8.380 nan 0.000 0.540 264 C N 0.395 119.708 119.300 0.022 0.000 2.404 264 C HA 0.155 4.615 4.460 -0.000 0.000 0.325 264 C C 0.284 175.345 174.990 0.117 0.000 1.363 264 C CA -0.421 58.678 59.018 0.134 0.000 1.775 264 C CB -1.023 26.850 27.740 0.222 0.000 2.254 264 C HN 0.317 nan 8.230 nan 0.000 0.568 265 D N 1.905 122.357 120.400 0.087 0.000 2.453 265 D HA 0.289 4.929 4.640 -0.000 0.000 0.238 265 D C -2.391 173.995 176.300 0.143 0.000 1.088 265 D CA -1.267 52.799 54.000 0.110 0.000 0.854 265 D CB 1.256 42.122 40.800 0.111 0.000 1.076 265 D HN 0.060 nan 8.370 nan 0.000 0.533 266 P HA 0.034 nan 4.420 nan 0.000 0.266 266 P C -0.524 176.823 177.300 0.078 0.000 1.193 266 P CA 0.114 63.286 63.100 0.120 0.000 0.770 266 P CB 0.678 32.432 31.700 0.089 0.000 0.836 267 S N 0.533 116.233 115.700 0.000 0.000 2.541 267 S HA 0.182 4.652 4.470 -0.000 0.000 0.280 267 S C 0.671 175.112 174.600 -0.265 0.000 1.112 267 S CA -0.607 57.553 58.200 -0.066 0.000 0.925 267 S CB 0.936 64.133 63.200 -0.006 0.000 1.067 267 S HN 0.369 nan 8.310 nan 0.000 0.479 268 E N 1.277 121.386 120.200 -0.152 0.000 2.409 268 E HA -0.092 4.258 4.350 -0.000 0.000 0.198 268 E C 0.294 176.792 176.600 -0.170 0.000 1.024 268 E CA 0.903 57.224 56.400 -0.132 0.000 0.861 268 E CB 0.092 29.827 29.700 0.058 0.000 0.788 268 E HN 0.683 nan 8.360 nan 0.000 0.521 269 D N -1.167 119.125 120.400 -0.179 0.000 2.540 269 D HA -0.051 4.589 4.640 -0.000 0.000 0.229 269 D C -0.162 176.153 176.300 0.024 0.000 1.250 269 D CA -0.588 53.373 54.000 -0.065 0.000 0.817 269 D CB -0.348 40.434 40.800 -0.030 0.000 1.060 269 D HN -0.012 nan 8.370 nan 0.000 0.508 270 F N 1.375 121.339 119.950 0.024 0.000 3.100 270 F HA -0.134 4.393 4.527 -0.000 0.000 0.283 270 F C 1.754 177.482 175.800 -0.120 0.000 0.900 270 F CA 0.973 58.999 58.000 0.043 0.000 1.010 270 F CB -1.850 37.179 39.000 0.047 0.000 1.029 270 F HN 0.360 nan 8.300 nan 0.000 0.637 271 G N -1.375 107.295 108.800 -0.217 0.000 2.189 271 G HA2 0.093 4.053 3.960 -0.000 0.000 0.267 271 G HA3 0.093 4.053 3.960 -0.000 0.000 0.267 271 G C 1.696 176.489 174.900 -0.178 0.000 0.975 271 G CA 1.108 45.911 45.100 -0.495 0.000 0.644 271 G HN 2.160 nan 8.290 nan 0.000 0.537 272 G N -1.929 106.846 108.800 -0.042 0.000 2.163 272 G HA2 0.316 4.276 3.960 -0.000 0.000 0.213 272 G HA3 0.316 4.276 3.960 -0.000 0.000 0.213 272 G C 1.187 176.108 174.900 0.035 0.000 0.991 272 G CA 0.880 45.978 45.100 -0.004 0.000 0.653 272 G HN 2.124 nan 8.290 nan 0.000 0.518 273 G N -1.353 107.490 108.800 0.071 0.000 3.175 273 G HA2 0.600 4.560 3.960 -0.000 0.000 0.255 273 G HA3 0.600 4.560 3.960 -0.000 0.000 0.255 273 G C -1.096 173.812 174.900 0.014 0.000 1.352 273 G CA -0.847 44.320 45.100 0.112 0.000 1.037 273 G HN 0.318 nan 8.290 nan 0.000 0.556 274 H N 1.290 120.260 119.070 -0.165 0.000 2.705 274 H HA 0.329 4.885 4.556 -0.000 0.000 0.291 274 H C -1.802 173.322 175.328 -0.340 0.000 1.085 274 H CA -1.625 54.172 56.048 -0.418 0.000 1.357 274 H CB 1.481 30.567 29.762 -1.128 0.000 1.419 274 H HN 0.141 nan 8.280 nan 0.000 0.462 275 P HA 0.031 nan 4.420 nan 0.000 0.241 275 P C -0.725 176.482 177.300 -0.156 0.000 1.760 275 P CA 0.076 63.023 63.100 -0.255 0.000 1.081 275 P CB 0.033 31.327 31.700 -0.676 0.000 1.975 276 D N 2.840 123.180 120.400 -0.100 0.000 2.736 276 D HA 0.244 4.884 4.640 -0.000 0.000 0.243 276 D C -2.756 173.513 176.300 -0.051 0.000 1.304 276 D CA -2.562 51.400 54.000 -0.065 0.000 0.934 276 D CB 2.104 42.843 40.800 -0.103 0.000 1.382 276 D HN 0.069 nan 8.370 nan 0.000 0.571 277 P HA 0.229 nan 4.420 nan 0.000 0.277 277 P C -1.205 175.751 177.300 -0.574 0.000 1.354 277 P CA -0.318 62.659 63.100 -0.205 0.000 0.891 277 P CB 0.222 31.863 31.700 -0.097 0.000 1.058 278 N N 2.127 120.550 118.700 -0.462 0.000 3.020 278 N HA 0.144 4.884 4.740 -0.000 0.000 0.248 278 N C 0.792 176.126 175.510 -0.294 0.000 1.480 278 N CA -1.008 51.660 53.050 -0.638 0.000 0.874 278 N CB 0.088 38.167 38.487 -0.680 0.000 1.433 278 N HN -0.065 nan 8.380 nan 0.000 0.530 279 L N -0.785 120.276 121.223 -0.269 0.000 2.351 279 L HA -0.159 4.181 4.340 -0.000 0.000 0.220 279 L C 1.193 177.954 176.870 -0.182 0.000 1.127 279 L CA 1.586 56.273 54.840 -0.255 0.000 0.786 279 L CB -0.895 40.985 42.059 -0.299 0.000 0.914 279 L HN 0.692 nan 8.230 nan 0.000 0.443 280 T N -1.882 112.523 114.554 -0.249 0.000 2.815 280 T HA -0.062 4.288 4.350 -0.000 0.000 0.244 280 T C 1.642 176.178 174.700 -0.274 0.000 1.040 280 T CA 0.813 62.707 62.100 -0.342 0.000 1.176 280 T CB -0.304 68.197 68.868 -0.611 0.000 0.880 280 T HN 0.105 nan 8.240 nan 0.000 0.414 281 Y N 1.578 121.820 120.300 -0.096 0.000 2.314 281 Y HA 0.322 4.872 4.550 -0.000 0.000 0.293 281 Y C 2.224 178.131 175.900 0.013 0.000 1.129 281 Y CA 0.167 58.242 58.100 -0.041 0.000 1.201 281 Y CB -0.379 38.048 38.460 -0.055 0.000 0.999 281 Y HN 0.196 nan 8.280 nan 0.000 0.541 282 A N 0.427 123.303 122.820 0.093 0.000 2.797 282 A HA 0.066 4.386 4.320 -0.000 0.000 0.287 282 A C 1.575 179.146 177.584 -0.022 0.000 1.369 282 A CA -0.073 51.973 52.037 0.015 0.000 0.968 282 A CB -1.402 17.561 19.000 -0.061 0.000 1.069 282 A HN 0.638 nan 8.150 nan 0.000 0.571 283 H N -0.413 118.623 119.070 -0.056 0.000 2.489 283 H HA -0.158 4.398 4.556 -0.000 0.000 0.295 283 H C 0.522 175.818 175.328 -0.052 0.000 1.082 283 H CA 1.749 57.758 56.048 -0.066 0.000 1.295 283 H CB -0.018 29.708 29.762 -0.059 0.000 1.380 283 H HN 0.430 nan 8.280 nan 0.000 0.548 284 D N 1.098 121.112 120.400 -0.644 0.000 2.097 284 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 284 D C 2.442 178.573 176.300 -0.282 0.000 0.984 284 D CA 0.992 54.676 54.000 -0.527 0.000 0.826 284 D CB -0.372 40.234 40.800 -0.324 0.000 0.973 284 D HN 0.294 nan 8.370 nan 0.000 0.460 285 L N 0.485 121.577 121.223 -0.220 0.000 2.042 285 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 285 L C 2.062 178.827 176.870 -0.175 0.000 1.076 285 L CA 1.302 56.026 54.840 -0.194 0.000 0.749 285 L CB -0.348 41.594 42.059 -0.196 0.000 0.893 285 L HN -0.069 nan 8.230 nan 0.000 0.432 286 V N 0.491 120.310 119.914 -0.158 0.000 2.594 286 V HA -0.273 3.847 4.120 -0.000 0.000 0.253 286 V C 2.500 178.524 176.094 -0.116 0.000 1.069 286 V CA 1.923 64.139 62.300 -0.140 0.000 1.082 286 V CB -0.901 30.850 31.823 -0.120 0.000 0.680 286 V HN 0.749 nan 8.190 nan 0.000 0.469 287 E N -0.248 119.889 120.200 -0.104 0.000 2.190 287 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 287 E C 2.229 178.783 176.600 -0.077 0.000 0.978 287 E CA 0.561 56.924 56.400 -0.061 0.000 0.839 287 E CB -0.351 29.325 29.700 -0.040 0.000 0.787 287 E HN 0.470 nan 8.360 nan 0.000 0.473 288 L N 0.330 121.487 121.223 -0.109 0.000 2.012 288 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 288 L C 2.064 178.874 176.870 -0.099 0.000 1.073 288 L CA 1.036 55.812 54.840 -0.107 0.000 0.748 288 L CB -0.141 41.837 42.059 -0.135 0.000 0.891 288 L HN 0.223 nan 8.230 nan 0.000 0.431 289 L N -0.550 120.605 121.223 -0.113 0.000 2.599 289 L HA -0.017 4.323 4.340 -0.000 0.000 0.230 289 L C 0.276 177.107 176.870 -0.066 0.000 1.141 289 L CA 0.497 55.279 54.840 -0.098 0.000 0.877 289 L CB -0.743 41.243 42.059 -0.122 0.000 1.009 289 L HN 0.229 nan 8.230 nan 0.000 0.447 290 D N -0.562 119.798 120.400 -0.066 0.000 2.904 290 D HA -0.235 4.405 4.640 -0.000 0.000 0.231 290 D C 1.225 177.488 176.300 -0.061 0.000 1.185 290 D CA 0.188 54.163 54.000 -0.043 0.000 0.783 290 D CB -0.374 40.417 40.800 -0.015 0.000 0.961 290 D HN 0.029 nan 8.370 nan 0.000 0.409 291 I N 1.146 121.621 120.570 -0.158 0.000 2.286 291 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 291 I C 1.896 177.846 176.117 -0.277 0.000 1.115 291 I CA 1.400 62.542 61.300 -0.262 0.000 1.392 291 I CB -0.818 36.891 38.000 -0.484 0.000 1.065 291 I HN 0.496 nan 8.210 nan 0.000 0.418 292 H N 1.818 120.889 119.070 0.001 0.000 2.524 292 H HA 0.161 4.717 4.556 -0.000 0.000 0.280 292 H C 0.097 175.435 175.328 0.017 0.000 1.018 292 H CA -0.159 55.893 56.048 0.007 0.000 1.165 292 H CB -0.061 29.695 29.762 -0.008 0.000 1.411 292 H HN 0.265 nan 8.280 nan 0.000 0.569 293 K N 1.290 121.741 120.400 0.084 0.000 3.653 293 K HA -0.180 4.140 4.320 -0.000 0.000 0.275 293 K C 0.487 177.124 176.600 0.061 0.000 0.962 293 K CA 0.150 56.477 56.287 0.067 0.000 0.773 293 K CB -0.388 32.155 32.500 0.072 0.000 1.463 293 K HN 0.218 nan 8.250 nan 0.000 0.450 294 K N 0.371 120.803 120.400 0.053 0.000 2.360 294 K HA 0.130 4.449 4.320 -0.000 0.000 0.196 294 K C 0.609 177.223 176.600 0.023 0.000 1.049 294 K CA 0.587 56.898 56.287 0.039 0.000 1.049 294 K CB 0.540 33.066 32.500 0.043 0.000 0.881 294 K HN 0.304 nan 8.250 nan 0.000 0.542 295 K N 0.992 121.403 120.400 0.018 0.000 2.245 295 K HA 0.248 4.568 4.320 -0.000 0.000 0.234 295 K C -0.513 176.092 176.600 0.008 0.000 1.021 295 K CA -0.813 55.478 56.287 0.007 0.000 0.898 295 K CB 0.983 33.481 32.500 -0.003 0.000 1.163 295 K HN -0.137 nan 8.250 nan 0.000 0.459 296 D N 1.580 121.982 120.400 0.003 0.000 2.383 296 D HA -0.013 4.627 4.640 -0.000 0.000 0.252 296 D C 1.458 177.759 176.300 0.002 0.000 1.166 296 D CA 0.091 54.093 54.000 0.004 0.000 0.879 296 D CB 1.424 42.224 40.800 0.000 0.000 1.164 296 D HN 0.196 nan 8.370 nan 0.000 0.462 297 V N 3.722 123.642 119.914 0.010 0.000 2.242 297 V HA -0.330 3.790 4.120 -0.000 0.000 0.257 297 V C 2.387 178.480 176.094 -0.002 0.000 1.073 297 V CA 2.438 64.745 62.300 0.012 0.000 1.058 297 V CB -0.965 30.870 31.823 0.021 0.000 0.664 297 V HN 0.793 nan 8.190 nan 0.000 0.451 298 G N -0.622 108.175 108.800 -0.005 0.000 2.625 298 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.214 298 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.214 298 G C 1.421 176.302 174.900 -0.033 0.000 1.132 298 G CA 1.270 46.359 45.100 -0.019 0.000 0.782 298 G HN 0.680 nan 8.290 nan 0.000 0.538 299 T N -2.286 112.250 114.554 -0.029 0.000 3.086 299 T HA 0.355 4.705 4.350 -0.000 0.000 0.250 299 T C 0.422 175.092 174.700 -0.049 0.000 1.074 299 T CA -0.270 61.807 62.100 -0.037 0.000 0.988 299 T CB 0.430 69.281 68.868 -0.027 0.000 0.988 299 T HN -0.104 nan 8.240 nan 0.000 0.530 300 V N 3.429 123.315 119.914 -0.048 0.000 2.407 300 V HA 0.400 4.520 4.120 -0.000 0.000 0.278 300 V C -2.266 173.779 176.094 -0.082 0.000 1.037 300 V CA -2.347 59.918 62.300 -0.058 0.000 0.900 300 V CB 1.201 33.003 31.823 -0.035 0.000 0.983 300 V HN 0.200 nan 8.190 nan 0.000 0.459 301 P HA 0.021 nan 4.420 nan 0.000 0.269 301 P C 0.554 177.785 177.300 -0.114 0.000 1.211 301 P CA 0.042 63.054 63.100 -0.147 0.000 0.781 301 P CB 0.537 32.135 31.700 -0.171 0.000 0.877 302 Q N 0.314 120.032 119.800 -0.137 0.000 2.163 302 Q HA 0.092 4.432 4.340 -0.000 0.000 0.198 302 Q C 0.215 176.305 176.000 0.150 0.000 0.954 302 Q CA 1.185 56.987 55.803 -0.002 0.000 0.851 302 Q CB 0.052 28.754 28.738 -0.060 0.000 0.928 302 Q HN 0.468 nan 8.270 nan 0.000 0.459 303 F N -0.293 119.608 119.950 -0.081 0.000 2.547 303 F HA 0.605 5.132 4.527 -0.000 0.000 0.316 303 F C -0.412 175.321 175.800 -0.110 0.000 1.121 303 F CA -0.760 57.244 58.000 0.007 0.000 0.911 303 F CB 1.995 41.145 39.000 0.250 0.000 1.179 303 F HN -0.101 nan 8.300 nan 0.000 0.443 304 G N 2.941 111.235 108.800 -0.843 0.000 2.620 304 G HA2 0.825 4.785 3.960 -0.000 0.000 0.301 304 G HA3 0.825 4.785 3.960 -0.000 0.000 0.301 304 G C -2.136 172.310 174.900 -0.756 0.000 1.347 304 G CA -0.547 44.158 45.100 -0.659 0.000 0.971 304 G HN 1.107 nan 8.290 nan 0.000 0.488 305 A N -0.289 122.262 122.820 -0.448 0.000 2.604 305 A HA 1.015 5.335 4.320 -0.000 0.000 0.295 305 A C -0.698 176.671 177.584 -0.359 0.000 1.067 305 A CA -0.002 51.885 52.037 -0.250 0.000 0.683 305 A CB 1.448 20.490 19.000 0.069 0.000 1.281 305 A HN 2.391 nan 8.150 nan 0.000 0.407 306 A N -0.123 122.540 122.820 -0.261 0.000 2.539 306 A HA 0.776 5.095 4.320 -0.000 0.000 0.296 306 A C -0.793 176.720 177.584 -0.117 0.000 1.073 306 A CA -0.414 51.394 52.037 -0.382 0.000 0.700 306 A CB 1.090 19.935 19.000 -0.258 0.000 1.296 306 A HN 1.612 nan 8.150 nan 0.000 0.405 307 C N 1.106 120.352 119.300 -0.089 0.000 2.802 307 C HA 0.714 5.174 4.460 -0.000 0.000 0.307 307 C C -0.066 174.980 174.990 0.094 0.000 1.222 307 C CA -0.561 58.531 59.018 0.123 0.000 1.580 307 C CB 1.697 29.623 27.740 0.309 0.000 2.119 307 C HN 1.049 nan 8.230 nan 0.000 0.479 308 D N 0.938 121.410 120.400 0.121 0.000 2.356 308 D HA 0.245 4.885 4.640 -0.000 0.000 0.258 308 D C 1.421 177.768 176.300 0.079 0.000 1.279 308 D CA 0.210 54.258 54.000 0.080 0.000 1.016 308 D CB -0.125 40.752 40.800 0.129 0.000 1.107 308 D HN 0.672 nan 8.370 nan 0.000 0.544 309 G N -0.584 108.190 108.800 -0.044 0.000 2.503 309 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.221 309 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.221 309 G C 0.763 175.788 174.900 0.208 0.000 1.131 309 G CA 1.442 46.525 45.100 -0.027 0.000 0.756 309 G HN 0.761 nan 8.290 nan 0.000 0.572 310 D N -1.162 119.333 120.400 0.158 0.000 2.501 310 D HA 0.411 5.051 4.640 -0.000 0.000 0.226 310 D C 1.072 177.457 176.300 0.142 0.000 1.198 310 D CA 0.101 54.204 54.000 0.171 0.000 0.830 310 D CB -0.326 40.566 40.800 0.152 0.000 1.014 310 D HN 0.658 nan 8.370 nan 0.000 0.496 311 A N 0.485 123.400 122.820 0.160 0.000 2.791 311 A HA -0.237 4.083 4.320 -0.000 0.000 0.292 311 A C 0.496 178.184 177.584 0.173 0.000 1.487 311 A CA 1.205 53.335 52.037 0.154 0.000 0.760 311 A CB -2.159 16.858 19.000 0.028 0.000 1.031 311 A HN 0.312 nan 8.150 nan 0.000 0.503 312 D N -0.617 119.917 120.400 0.223 0.000 2.527 312 D HA 0.125 4.765 4.640 -0.000 0.000 0.249 312 D C 1.367 177.839 176.300 0.285 0.000 1.029 312 D CA 0.879 55.038 54.000 0.264 0.000 0.951 312 D CB -0.005 41.029 40.800 0.391 0.000 1.093 312 D HN 0.734 nan 8.370 nan 0.000 0.464 313 R N 1.333 122.018 120.500 0.309 0.000 2.637 313 R HA 0.379 4.719 4.340 -0.000 0.000 0.269 313 R C 0.197 176.677 176.300 0.300 0.000 1.089 313 R CA -0.124 56.166 56.100 0.318 0.000 1.177 313 R CB 0.411 30.882 30.300 0.284 0.000 1.091 313 R HN 0.299 nan 8.270 nan 0.000 0.540 314 N N 1.336 120.244 118.700 0.346 0.000 2.405 314 N HA 0.188 4.928 4.740 -0.000 0.000 0.274 314 N C -1.549 174.198 175.510 0.396 0.000 1.170 314 N CA -0.745 52.502 53.050 0.329 0.000 0.848 314 N CB 2.041 40.745 38.487 0.361 0.000 1.629 314 N HN 0.479 nan 8.380 nan 0.000 0.481 315 M N 2.138 121.916 119.600 0.298 0.000 2.311 315 M HA 0.501 4.981 4.480 -0.000 0.000 0.325 315 M C -1.659 174.709 176.300 0.114 0.000 1.061 315 M CA -0.758 54.756 55.300 0.356 0.000 0.957 315 M CB 1.131 33.899 32.600 0.280 0.000 1.646 315 M HN 0.480 nan 8.290 nan 0.000 0.434 316 I N 6.465 127.036 120.570 0.002 0.000 2.378 316 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 316 I C -0.834 175.070 176.117 -0.355 0.000 0.992 316 I CA -0.541 60.566 61.300 -0.320 0.000 1.154 316 I CB 1.208 38.857 38.000 -0.585 0.000 1.315 316 I HN 0.771 nan 8.210 nan 0.000 0.448 317 L N 4.791 125.733 121.223 -0.468 0.000 2.370 317 L HA 0.819 5.159 4.340 -0.000 0.000 0.266 317 L C 0.430 177.094 176.870 -0.343 0.000 1.002 317 L CA -0.561 54.106 54.840 -0.288 0.000 0.818 317 L CB 2.462 44.407 42.059 -0.190 0.000 1.325 317 L HN 0.683 nan 8.230 nan 0.000 0.418 318 G N 0.406 109.158 108.800 -0.081 0.000 2.820 318 G HA2 0.453 4.413 3.960 -0.000 0.000 0.291 318 G HA3 0.453 4.413 3.960 -0.000 0.000 0.291 318 G C -0.987 173.946 174.900 0.054 0.000 1.323 318 G CA -0.831 44.277 45.100 0.014 0.000 1.055 318 G HN 0.623 nan 8.290 nan 0.000 0.520 319 R N 0.215 120.758 120.500 0.071 0.000 2.446 319 R HA 0.104 4.444 4.340 -0.000 0.000 0.325 319 R C 0.062 176.419 176.300 0.096 0.000 0.997 319 R CA 0.523 56.654 56.100 0.051 0.000 1.010 319 R CB -0.444 29.884 30.300 0.045 0.000 0.946 319 R HN 0.679 nan 8.270 nan 0.000 0.422 320 Q N 1.409 121.251 119.800 0.069 0.000 2.481 320 Q HA -0.266 4.074 4.340 -0.000 0.000 0.272 320 Q C -1.321 174.801 176.000 0.202 0.000 1.157 320 Q CA 1.194 57.050 55.803 0.089 0.000 0.935 320 Q CB -1.141 27.651 28.738 0.089 0.000 1.338 320 Q HN 0.578 nan 8.270 nan 0.000 0.494 321 F N -0.057 119.892 119.950 -0.001 0.000 2.591 321 F HA 0.620 5.147 4.527 -0.000 0.000 0.309 321 F C -1.384 174.449 175.800 0.055 0.000 1.098 321 F CA -1.458 56.561 58.000 0.031 0.000 0.937 321 F CB 1.458 40.458 39.000 -0.000 0.000 1.250 321 F HN -0.037 nan 8.300 nan 0.000 0.447 322 F N 6.339 125.914 119.950 -0.625 0.000 2.449 322 F HA 0.689 5.215 4.527 -0.000 0.000 0.342 322 F C -1.561 173.935 175.800 -0.507 0.000 1.127 322 F CA -1.198 56.553 58.000 -0.415 0.000 0.975 322 F CB 1.214 40.051 39.000 -0.273 0.000 1.146 322 F HN 0.163 nan 8.300 nan 0.000 0.444 323 V N 5.795 125.161 119.914 -0.915 0.000 2.348 323 V HA 0.241 4.361 4.120 -0.000 0.000 0.270 323 V C 0.370 175.758 176.094 -1.176 0.000 1.037 323 V CA -0.486 61.360 62.300 -0.758 0.000 0.872 323 V CB 0.929 32.478 31.823 -0.458 0.000 1.002 323 V HN 0.901 nan 8.190 nan 0.000 0.464 324 T N 3.604 117.600 114.554 -0.931 0.000 2.900 324 T HA 0.167 4.517 4.350 -0.000 0.000 0.307 324 T C -1.649 172.802 174.700 -0.415 0.000 1.065 324 T CA -1.175 60.511 62.100 -0.692 0.000 1.105 324 T CB 1.069 69.798 68.868 -0.231 0.000 0.979 324 T HN 0.402 nan 8.240 nan 0.000 0.544 325 P HA -0.026 nan 4.420 nan 0.000 0.220 325 P C 1.657 178.854 177.300 -0.171 0.000 1.148 325 P CA 0.797 63.727 63.100 -0.283 0.000 0.803 325 P CB 0.023 31.448 31.700 -0.460 0.000 0.782 326 S N -0.816 114.753 115.700 -0.218 0.000 2.377 326 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 326 S C 1.523 176.043 174.600 -0.134 0.000 1.030 326 S CA 1.253 59.334 58.200 -0.198 0.000 0.970 326 S CB -0.902 62.086 63.200 -0.353 0.000 0.830 326 S HN 0.187 nan 8.310 nan 0.000 0.473 327 D N 0.997 121.327 120.400 -0.116 0.000 2.178 327 D HA -0.024 4.616 4.640 -0.000 0.000 0.202 327 D C 2.101 178.300 176.300 -0.168 0.000 0.974 327 D CA 0.724 54.656 54.000 -0.113 0.000 0.841 327 D CB -0.457 40.325 40.800 -0.031 0.000 0.953 327 D HN 0.282 nan 8.370 nan 0.000 0.478 328 S N 0.156 115.821 115.700 -0.059 0.000 2.353 328 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 328 S C 1.990 176.593 174.600 0.006 0.000 1.035 328 S CA 0.768 59.035 58.200 0.111 0.000 1.025 328 S CB -0.415 62.906 63.200 0.202 0.000 0.902 328 S HN 0.310 nan 8.310 nan 0.000 0.440 329 L N 0.833 122.046 121.223 -0.018 0.000 2.042 329 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 329 L C 2.615 179.430 176.870 -0.093 0.000 1.076 329 L CA 1.740 56.565 54.840 -0.025 0.000 0.749 329 L CB -0.851 41.188 42.059 -0.034 0.000 0.893 329 L HN 0.483 nan 8.230 nan 0.000 0.432 330 A N -0.733 121.997 122.820 -0.151 0.000 1.877 330 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 330 A C 2.173 179.562 177.584 -0.325 0.000 1.186 330 A CA 1.843 53.757 52.037 -0.205 0.000 0.620 330 A CB -0.904 17.986 19.000 -0.185 0.000 0.822 330 A HN 0.335 nan 8.150 nan 0.000 0.443 331 V N 0.146 119.772 119.914 -0.480 0.000 2.358 331 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 331 V C 2.397 178.272 176.094 -0.364 0.000 1.047 331 V CA 1.959 63.963 62.300 -0.492 0.000 1.035 331 V CB -0.629 30.907 31.823 -0.478 0.000 0.658 331 V HN 0.567 nan 8.190 nan 0.000 0.452 332 I N 0.264 120.626 120.570 -0.345 0.000 2.315 332 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 332 I C 2.615 178.678 176.117 -0.091 0.000 1.117 332 I CA 1.316 62.450 61.300 -0.277 0.000 1.404 332 I CB -0.513 37.388 38.000 -0.164 0.000 1.071 332 I HN 0.287 nan 8.210 nan 0.000 0.419 333 A N 0.801 123.580 122.820 -0.069 0.000 1.877 333 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 333 A C 2.539 180.098 177.584 -0.042 0.000 1.186 333 A CA 1.763 53.783 52.037 -0.028 0.000 0.620 333 A CB -0.896 18.060 19.000 -0.073 0.000 0.822 333 A HN 0.406 nan 8.150 nan 0.000 0.443 334 A N -0.275 122.497 122.820 -0.080 0.000 2.019 334 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 334 A C 1.378 178.982 177.584 0.033 0.000 1.164 334 A CA 1.771 53.807 52.037 -0.002 0.000 0.644 334 A CB -0.539 18.535 19.000 0.124 0.000 0.805 334 A HN 0.590 nan 8.150 nan 0.000 0.449 335 N N -0.874 117.801 118.700 -0.043 0.000 2.321 335 N HA 0.430 5.170 4.740 -0.000 0.000 0.242 335 N C 1.113 176.585 175.510 -0.063 0.000 1.141 335 N CA 0.541 53.541 53.050 -0.084 0.000 0.864 335 N CB 0.397 38.776 38.487 -0.180 0.000 1.100 335 N HN 0.358 nan 8.380 nan 0.000 0.510 336 A N 0.901 123.738 122.820 0.029 0.000 1.948 336 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 336 A C 1.832 179.493 177.584 0.129 0.000 1.177 336 A CA 1.518 53.659 52.037 0.173 0.000 0.636 336 A CB -0.582 18.538 19.000 0.200 0.000 0.815 336 A HN 0.454 nan 8.150 nan 0.000 0.449 337 N N -0.488 118.233 118.700 0.034 0.000 2.443 337 N HA -0.051 4.689 4.740 -0.000 0.000 0.184 337 N C 1.210 176.668 175.510 -0.087 0.000 1.037 337 N CA 0.929 53.975 53.050 -0.006 0.000 0.896 337 N CB -0.204 38.266 38.487 -0.028 0.000 0.959 337 N HN 0.509 nan 8.380 nan 0.000 0.442 338 L N -0.351 120.769 121.223 -0.171 0.000 2.477 338 L HA 0.161 4.501 4.340 -0.000 0.000 0.220 338 L C 1.553 178.332 176.870 -0.153 0.000 1.106 338 L CA 0.275 54.930 54.840 -0.309 0.000 0.851 338 L CB 0.131 41.882 42.059 -0.513 0.000 0.994 338 L HN 0.161 nan 8.230 nan 0.000 0.462 339 I N -1.564 118.910 120.570 -0.159 0.000 2.900 339 I HA 0.036 4.206 4.170 -0.000 0.000 0.251 339 I C 0.136 176.029 176.117 -0.373 0.000 1.102 339 I CA 0.188 61.313 61.300 -0.291 0.000 1.457 339 I CB 0.329 38.034 38.000 -0.491 0.000 1.285 339 I HN -0.107 nan 8.210 nan 0.000 0.459 340 F N 2.972 122.927 119.950 0.008 0.000 2.411 340 F HA 0.196 4.723 4.527 -0.000 0.000 0.350 340 F C 1.571 177.363 175.800 -0.014 0.000 1.114 340 F CA -0.787 57.215 58.000 0.003 0.000 1.135 340 F CB 0.699 39.713 39.000 0.023 0.000 1.120 340 F HN -0.007 nan 8.300 nan 0.000 0.495 341 K N 1.615 122.091 120.400 0.127 0.000 2.030 341 K HA -0.299 4.021 4.320 -0.000 0.000 0.222 341 K C 0.135 176.779 176.600 0.074 0.000 1.056 341 K CA 2.321 58.649 56.287 0.068 0.000 0.957 341 K CB -0.449 32.076 32.500 0.041 0.000 0.727 341 K HN 0.482 nan 8.250 nan 0.000 0.452 342 N N 1.082 119.833 118.700 0.086 0.000 2.671 342 N HA 0.249 4.989 4.740 -0.000 0.000 0.303 342 N C -0.346 175.194 175.510 0.049 0.000 1.351 342 N CA 0.500 53.581 53.050 0.052 0.000 0.991 342 N CB 1.391 39.895 38.487 0.028 0.000 1.307 342 N HN 0.617 nan 8.380 nan 0.000 0.512 343 G N 0.194 109.047 108.800 0.089 0.000 2.697 343 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.240 343 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.240 343 G C -0.851 174.033 174.900 -0.025 0.000 1.346 343 G CA -0.693 44.446 45.100 0.064 0.000 0.887 343 G HN 0.264 nan 8.290 nan 0.000 0.569 344 L N 0.347 121.524 121.223 -0.077 0.000 2.292 344 L HA 0.580 4.920 4.340 -0.000 0.000 0.284 344 L C 1.529 178.313 176.870 -0.144 0.000 1.065 344 L CA -0.084 54.635 54.840 -0.201 0.000 0.806 344 L CB 1.321 43.298 42.059 -0.136 0.000 1.175 344 L HN 0.576 nan 8.230 nan 0.000 0.431 345 L N 3.098 124.216 121.223 -0.176 0.000 2.209 345 L HA 0.321 4.661 4.340 -0.000 0.000 0.207 345 L C 0.920 177.769 176.870 -0.035 0.000 1.094 345 L CA 0.684 55.471 54.840 -0.088 0.000 0.790 345 L CB -0.162 41.843 42.059 -0.089 0.000 0.932 345 L HN 0.816 nan 8.230 nan 0.000 0.447 346 G N -1.390 107.379 108.800 -0.051 0.000 2.316 346 G HA2 0.539 4.498 3.960 -0.000 0.000 0.296 346 G HA3 0.539 4.498 3.960 -0.000 0.000 0.296 346 G C -2.179 172.717 174.900 -0.006 0.000 1.399 346 G CA -0.047 45.064 45.100 0.018 0.000 0.833 346 G HN 0.117 nan 8.290 nan 0.000 0.565 347 A N -1.151 121.690 122.820 0.036 0.000 2.539 347 A HA 1.114 5.434 4.320 -0.000 0.000 0.296 347 A C -0.197 177.426 177.584 0.066 0.000 1.073 347 A CA 0.296 52.325 52.037 -0.012 0.000 0.700 347 A CB 1.552 20.515 19.000 -0.062 0.000 1.296 347 A HN 2.566 nan 8.150 nan 0.000 0.405 348 A N 0.819 123.617 122.820 -0.038 0.000 2.515 348 A HA 0.982 5.302 4.320 -0.000 0.000 0.296 348 A C -0.424 177.089 177.584 -0.118 0.000 1.094 348 A CA -0.522 51.526 52.037 0.019 0.000 0.718 348 A CB 1.381 20.436 19.000 0.091 0.000 1.307 348 A HN 1.658 nan 8.150 nan 0.000 0.408 349 R N -0.221 120.330 120.500 0.085 0.000 2.707 349 R HA 0.684 5.024 4.340 -0.000 0.000 0.272 349 R C -0.560 175.906 176.300 0.278 0.000 1.011 349 R CA -0.075 56.099 56.100 0.124 0.000 0.893 349 R CB 1.327 31.645 30.300 0.031 0.000 1.233 349 R HN 0.911 nan 8.270 nan 0.000 0.464 350 S N 2.555 118.443 115.700 0.313 0.000 2.585 350 S HA 0.038 4.508 4.470 -0.000 0.000 0.273 350 S C 1.339 175.926 174.600 -0.022 0.000 1.339 350 S CA -0.814 57.472 58.200 0.143 0.000 1.028 350 S CB 1.056 64.331 63.200 0.125 0.000 0.906 350 S HN 0.814 nan 8.310 nan 0.000 0.528 351 M N 2.091 121.600 119.600 -0.152 0.000 2.089 351 M HA -0.066 4.414 4.480 -0.000 0.000 0.257 351 M C -0.905 175.231 176.300 -0.274 0.000 1.071 351 M CA 1.877 56.983 55.300 -0.323 0.000 1.096 351 M CB -2.096 30.079 32.600 -0.708 0.000 1.330 351 M HN 0.600 nan 8.290 nan 0.000 0.403 352 P HA -0.014 nan 4.420 nan 0.000 0.230 352 P C 0.033 177.210 177.300 -0.206 0.000 1.158 352 P CA 0.670 63.483 63.100 -0.480 0.000 0.769 352 P CB -0.574 30.667 31.700 -0.764 0.000 0.807 353 T N 1.022 115.521 114.554 -0.091 0.000 2.919 353 T HA 0.147 4.497 4.350 -0.000 0.000 0.302 353 T C 0.662 175.291 174.700 -0.117 0.000 1.031 353 T CA -0.026 62.028 62.100 -0.077 0.000 1.127 353 T CB 0.389 69.240 68.868 -0.029 0.000 0.952 353 T HN 0.094 nan 8.240 nan 0.000 0.540 354 S N 1.853 117.344 115.700 -0.348 0.000 2.559 354 S HA 0.142 4.612 4.470 -0.000 0.000 0.282 354 S C 1.272 175.828 174.600 -0.074 0.000 1.336 354 S CA -0.206 57.855 58.200 -0.232 0.000 1.037 354 S CB 0.192 63.134 63.200 -0.430 0.000 0.853 354 S HN 0.911 nan 8.310 nan 0.000 0.523 355 G N 1.837 110.643 108.800 0.010 0.000 3.678 355 G HA2 0.504 4.464 3.960 -0.000 0.000 0.287 355 G HA3 0.504 4.464 3.960 -0.000 0.000 0.287 355 G C 1.009 175.917 174.900 0.013 0.000 1.280 355 G CA 0.141 45.242 45.100 0.001 0.000 1.118 355 G HN 1.018 nan 8.290 nan 0.000 0.563 356 A N 0.541 123.386 122.820 0.042 0.000 1.930 356 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 356 A C 2.175 179.796 177.584 0.061 0.000 1.175 356 A CA 1.331 53.446 52.037 0.129 0.000 0.627 356 A CB -0.225 18.875 19.000 0.166 0.000 0.815 356 A HN 0.563 nan 8.150 nan 0.000 0.443 357 L N 0.447 121.662 121.223 -0.012 0.000 2.042 357 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 357 L C 1.536 178.363 176.870 -0.072 0.000 1.076 357 L CA 2.727 57.533 54.840 -0.056 0.000 0.749 357 L CB -0.716 41.307 42.059 -0.059 0.000 0.893 357 L HN 0.365 nan 8.230 nan 0.000 0.432 358 D N -0.411 119.953 120.400 -0.060 0.000 2.182 358 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 358 D C 2.038 178.286 176.300 -0.087 0.000 0.986 358 D CA 1.022 54.977 54.000 -0.074 0.000 0.847 358 D CB -0.188 40.569 40.800 -0.071 0.000 0.942 358 D HN 0.283 nan 8.370 nan 0.000 0.467 359 K N 0.288 120.634 120.400 -0.089 0.000 2.155 359 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 359 K C 2.106 178.677 176.600 -0.050 0.000 1.052 359 K CA 0.236 56.484 56.287 -0.065 0.000 0.948 359 K CB -0.292 32.193 32.500 -0.026 0.000 0.728 359 K HN 0.160 nan 8.250 nan 0.000 0.448 360 V N 1.206 120.983 119.914 -0.228 0.000 2.346 360 V HA -0.128 3.992 4.120 -0.000 0.000 0.244 360 V C 2.435 178.449 176.094 -0.134 0.000 1.037 360 V CA 1.683 63.727 62.300 -0.427 0.000 1.029 360 V CB -0.722 30.778 31.823 -0.538 0.000 0.663 360 V HN 0.209 nan 8.190 nan 0.000 0.454 361 A N 0.330 123.085 122.820 -0.109 0.000 1.908 361 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 361 A C 2.349 179.907 177.584 -0.045 0.000 1.181 361 A CA 2.204 54.197 52.037 -0.074 0.000 0.627 361 A CB -0.744 18.204 19.000 -0.087 0.000 0.818 361 A HN 0.581 nan 8.150 nan 0.000 0.445 362 A N -0.993 121.806 122.820 -0.035 0.000 2.066 362 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 362 A C 2.048 179.645 177.584 0.022 0.000 1.157 362 A CA 1.736 53.763 52.037 -0.017 0.000 0.670 362 A CB -0.269 18.715 19.000 -0.028 0.000 0.804 362 A HN 0.540 nan 8.150 nan 0.000 0.453 363 K N -0.581 119.862 120.400 0.071 0.000 2.323 363 K HA 0.109 4.429 4.320 -0.000 0.000 0.197 363 K C 0.643 177.307 176.600 0.106 0.000 1.043 363 K CA 0.751 57.111 56.287 0.121 0.000 0.997 363 K CB 0.009 32.668 32.500 0.266 0.000 0.807 363 K HN 0.569 nan 8.250 nan 0.000 0.497 364 N N -0.285 118.465 118.700 0.083 0.000 2.234 364 N HA 0.090 4.830 4.740 -0.000 0.000 0.227 364 N C -0.128 175.393 175.510 0.018 0.000 1.151 364 N CA 0.246 53.331 53.050 0.060 0.000 0.865 364 N CB 1.285 39.813 38.487 0.069 0.000 1.066 364 N HN 0.254 nan 8.380 nan 0.000 0.515 365 G N 1.511 110.313 108.800 0.004 0.000 2.203 365 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.263 365 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.263 365 G C 0.069 174.950 174.900 -0.031 0.000 1.012 365 G CA -0.013 45.078 45.100 -0.014 0.000 0.749 365 G HN 0.235 nan 8.290 nan 0.000 0.512 366 I N 0.018 120.564 120.570 -0.040 0.000 2.474 366 I HA 0.271 4.441 4.170 -0.000 0.000 0.287 366 I C 0.854 176.916 176.117 -0.092 0.000 1.048 366 I CA -1.240 60.025 61.300 -0.058 0.000 1.383 366 I CB 1.340 39.305 38.000 -0.059 0.000 1.412 366 I HN 0.120 nan 8.210 nan 0.000 0.531 367 K N 6.319 126.657 120.400 -0.102 0.000 2.416 367 K HA 0.200 4.520 4.320 -0.000 0.000 0.283 367 K C -0.846 175.596 176.600 -0.263 0.000 1.037 367 K CA -0.029 56.141 56.287 -0.194 0.000 0.995 367 K CB 0.282 32.700 32.500 -0.137 0.000 0.938 367 K HN 0.426 nan 8.250 nan 0.000 0.475 368 L N 6.100 127.097 121.223 -0.376 0.000 2.334 368 L HA 0.569 4.909 4.340 -0.000 0.000 0.276 368 L C -1.446 175.123 176.870 -0.503 0.000 1.014 368 L CA -0.566 54.095 54.840 -0.298 0.000 0.815 368 L CB 0.632 42.590 42.059 -0.169 0.000 1.268 368 L HN 0.618 nan 8.230 nan 0.000 0.428 369 F N 2.608 122.575 119.950 0.029 0.000 2.529 369 F HA 0.421 4.948 4.527 -0.000 0.000 0.320 369 F C 0.165 176.023 175.800 0.097 0.000 1.118 369 F CA -0.624 57.427 58.000 0.084 0.000 0.915 369 F CB 1.878 40.946 39.000 0.113 0.000 1.161 369 F HN 0.458 nan 8.300 nan 0.000 0.445 370 E N 1.977 122.363 120.200 0.309 0.000 2.171 370 E HA 0.623 4.973 4.350 -0.000 0.000 0.271 370 E C -0.922 175.794 176.600 0.195 0.000 0.916 370 E CA -0.451 56.067 56.400 0.197 0.000 0.774 370 E CB 1.513 31.280 29.700 0.112 0.000 1.128 370 E HN 0.728 nan 8.360 nan 0.000 0.403 371 T N 1.145 115.715 114.554 0.027 0.000 2.865 371 T HA 0.621 4.971 4.350 -0.000 0.000 0.294 371 T C -2.781 171.650 174.700 -0.448 0.000 1.119 371 T CA -2.245 59.585 62.100 -0.450 0.000 1.007 371 T CB 1.721 70.374 68.868 -0.359 0.000 1.225 371 T HN 0.175 nan 8.240 nan 0.000 0.515 372 P HA 0.336 nan 4.420 nan 0.000 0.276 372 P C -0.365 176.777 177.300 -0.264 0.000 1.261 372 P CA -0.368 62.420 63.100 -0.519 0.000 0.800 372 P CB 0.111 31.286 31.700 -0.874 0.000 1.066 373 T N 0.944 115.474 114.554 -0.040 0.000 2.867 373 T HA 0.458 4.808 4.350 -0.000 0.000 0.297 373 T C 0.345 175.121 174.700 0.127 0.000 0.989 373 T CA 0.847 62.974 62.100 0.046 0.000 1.159 373 T CB -0.752 68.154 68.868 0.063 0.000 0.928 373 T HN 0.796 nan 8.240 nan 0.000 0.538 374 G N 2.660 111.480 108.800 0.033 0.000 2.634 374 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.568 374 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.568 374 G C 0.012 174.833 174.900 -0.131 0.000 1.495 374 G CA -1.016 44.035 45.100 -0.081 0.000 0.903 374 G HN 0.618 nan 8.290 nan 0.000 0.646 375 W N 1.674 122.839 121.300 -0.225 0.000 2.519 375 W HA 0.046 4.706 4.660 -0.000 0.000 0.266 375 W C 2.152 178.530 176.519 -0.236 0.000 1.253 375 W CA 0.798 58.000 57.345 -0.238 0.000 1.274 375 W CB -0.470 28.997 29.460 0.012 0.000 1.114 375 W HN 0.715 nan 8.180 nan 0.000 0.596 376 K N -0.110 120.210 120.400 -0.134 0.000 2.160 376 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 376 K C 1.664 178.101 176.600 -0.271 0.000 1.047 376 K CA 1.530 57.667 56.287 -0.251 0.000 0.930 376 K CB -0.702 31.529 32.500 -0.449 0.000 0.720 376 K HN 0.098 nan 8.250 nan 0.000 0.450 377 F N -0.331 119.549 119.950 -0.116 0.000 2.325 377 F HA -0.012 4.515 4.527 -0.000 0.000 0.299 377 F C 1.825 177.622 175.800 -0.004 0.000 1.090 377 F CA 0.811 58.740 58.000 -0.118 0.000 1.392 377 F CB -0.446 38.369 39.000 -0.308 0.000 1.053 377 F HN -0.040 nan 8.300 nan 0.000 0.521 378 F N -0.548 119.517 119.950 0.192 0.000 2.416 378 F HA 0.075 4.602 4.527 -0.000 0.000 0.296 378 F C 2.533 178.337 175.800 0.008 0.000 1.099 378 F CA 0.300 58.343 58.000 0.072 0.000 1.427 378 F CB -0.806 38.221 39.000 0.043 0.000 1.079 378 F HN -0.010 nan 8.300 nan 0.000 0.536 379 G N 1.042 109.951 108.800 0.181 0.000 2.480 379 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 379 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 379 G C 1.510 176.433 174.900 0.039 0.000 1.200 379 G CA 1.090 46.236 45.100 0.077 0.000 0.782 379 G HN 0.219 nan 8.290 nan 0.000 0.554 380 N N 0.804 119.530 118.700 0.044 0.000 2.069 380 N HA -0.076 4.664 4.740 -0.000 0.000 0.191 380 N C 2.363 177.864 175.510 -0.015 0.000 1.031 380 N CA 1.044 54.108 53.050 0.022 0.000 0.852 380 N CB -0.567 37.952 38.487 0.054 0.000 1.018 380 N HN 0.311 nan 8.380 nan 0.000 0.423 381 L N 0.698 121.903 121.223 -0.029 0.000 2.079 381 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 381 L C 2.479 179.282 176.870 -0.112 0.000 1.081 381 L CA 1.128 55.872 54.840 -0.159 0.000 0.752 381 L CB -0.403 41.502 42.059 -0.257 0.000 0.896 381 L HN 0.151 nan 8.230 nan 0.000 0.433 382 M N -0.821 118.744 119.600 -0.057 0.000 2.175 382 M HA -0.174 4.306 4.480 -0.000 0.000 0.264 382 M C 1.705 177.971 176.300 -0.056 0.000 1.063 382 M CA 1.385 56.646 55.300 -0.066 0.000 1.119 382 M CB -0.444 32.115 32.600 -0.068 0.000 1.377 382 M HN 0.176 nan 8.290 nan 0.000 0.415 383 D N 0.769 121.144 120.400 -0.042 0.000 2.219 383 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 383 D C 1.513 177.793 176.300 -0.033 0.000 0.970 383 D CA 1.118 55.097 54.000 -0.035 0.000 0.851 383 D CB 0.002 40.786 40.800 -0.026 0.000 0.943 383 D HN 0.308 nan 8.370 nan 0.000 0.488 384 A N -0.162 122.634 122.820 -0.039 0.000 2.302 384 A HA 0.418 4.738 4.320 -0.000 0.000 0.219 384 A C 1.613 179.180 177.584 -0.028 0.000 1.243 384 A CA 0.705 52.723 52.037 -0.032 0.000 0.856 384 A CB -0.452 18.525 19.000 -0.039 0.000 0.893 384 A HN 0.182 nan 8.150 nan 0.000 0.491 385 G N -0.627 108.152 108.800 -0.035 0.000 2.258 385 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.274 385 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.274 385 G C 0.683 175.572 174.900 -0.018 0.000 1.021 385 G CA 0.763 45.845 45.100 -0.030 0.000 0.798 385 G HN 0.505 nan 8.290 nan 0.000 0.507 386 L N -0.780 120.426 121.223 -0.028 0.000 2.307 386 L HA 0.406 4.746 4.340 -0.000 0.000 0.211 386 L C 1.615 178.528 176.870 0.072 0.000 1.099 386 L CA 1.032 55.891 54.840 0.031 0.000 0.816 386 L CB -0.104 41.914 42.059 -0.068 0.000 0.952 386 L HN 0.632 nan 8.230 nan 0.000 0.455 387 I N -3.103 117.452 120.570 -0.024 0.000 2.894 387 I HA 0.366 4.536 4.170 -0.000 0.000 0.302 387 I C -0.924 175.112 176.117 -0.136 0.000 1.188 387 I CA -0.755 60.518 61.300 -0.045 0.000 1.014 387 I CB 2.277 40.262 38.000 -0.025 0.000 1.242 387 I HN -0.054 nan 8.210 nan 0.000 0.430 388 N N 4.184 122.749 118.700 -0.225 0.000 2.390 388 N HA 0.286 5.026 4.740 -0.000 0.000 0.259 388 N C -1.302 173.982 175.510 -0.376 0.000 1.395 388 N CA -0.132 52.738 53.050 -0.299 0.000 0.852 388 N CB 1.207 39.478 38.487 -0.359 0.000 1.371 388 N HN 0.693 nan 8.380 nan 0.000 0.491 389 L N 1.070 122.126 121.223 -0.278 0.000 2.565 389 L HA 0.709 5.049 4.340 -0.000 0.000 0.261 389 L C -1.643 175.085 176.870 -0.236 0.000 0.932 389 L CA -0.449 54.284 54.840 -0.178 0.000 0.878 389 L CB 1.464 43.461 42.059 -0.104 0.000 1.333 389 L HN 0.399 nan 8.230 nan 0.000 0.409 390 C N 1.331 120.453 119.300 -0.296 0.000 3.303 390 C HA 1.053 5.513 4.460 -0.000 0.000 0.340 390 C C -0.267 174.481 174.990 -0.403 0.000 1.274 390 C CA 0.044 58.747 59.018 -0.525 0.000 1.234 390 C CB 1.178 28.261 27.740 -1.096 0.000 1.532 390 C HN 1.579 nan 8.230 nan 0.000 0.483 391 G N 0.754 109.339 108.800 -0.359 0.000 2.601 391 G HA2 0.676 4.636 3.960 -0.000 0.000 0.291 391 G HA3 0.676 4.636 3.960 -0.000 0.000 0.291 391 G C -2.074 172.891 174.900 0.108 0.000 1.456 391 G CA -0.554 44.508 45.100 -0.064 0.000 0.804 391 G HN 0.974 nan 8.290 nan 0.000 0.499 392 E N -0.468 119.859 120.200 0.211 0.000 2.320 392 E HA 0.293 4.643 4.350 -0.000 0.000 0.264 392 E C 0.376 177.050 176.600 0.123 0.000 0.923 392 E CA -0.850 55.695 56.400 0.242 0.000 0.796 392 E CB 2.267 32.192 29.700 0.375 0.000 1.262 392 E HN 0.577 nan 8.360 nan 0.000 0.428 393 E N 0.468 120.723 120.200 0.091 0.000 2.418 393 E HA -0.092 4.258 4.350 -0.000 0.000 0.197 393 E C 0.493 177.124 176.600 0.052 0.000 1.026 393 E CA 0.591 56.997 56.400 0.011 0.000 0.862 393 E CB -0.059 29.682 29.700 0.069 0.000 0.799 393 E HN 0.324 nan 8.360 nan 0.000 0.518 394 S N 0.693 116.518 115.700 0.207 0.000 3.324 394 S HA 0.196 4.666 4.470 -0.000 0.000 0.229 394 S C -0.186 174.702 174.600 0.481 0.000 1.417 394 S CA -0.661 57.753 58.200 0.357 0.000 1.211 394 S CB -1.765 61.627 63.200 0.320 0.000 1.157 394 S HN 0.214 nan 8.310 nan 0.000 0.491 395 F N -0.321 119.747 119.950 0.196 0.000 2.943 395 F HA -0.149 4.378 4.527 -0.000 0.000 0.258 395 F C 0.945 176.878 175.800 0.223 0.000 0.995 395 F CA 0.689 58.805 58.000 0.194 0.000 0.896 395 F CB -1.634 37.468 39.000 0.170 0.000 0.821 395 F HN 0.646 nan 8.300 nan 0.000 0.828 396 G N 0.434 109.428 108.800 0.323 0.000 2.707 396 G HA2 0.673 4.633 3.960 -0.000 0.000 0.299 396 G HA3 0.673 4.633 3.960 -0.000 0.000 0.299 396 G C -0.965 174.056 174.900 0.202 0.000 1.442 396 G CA -0.589 44.699 45.100 0.313 0.000 1.009 396 G HN 0.099 nan 8.290 nan 0.000 0.515 397 T N 0.358 115.017 114.554 0.175 0.000 2.916 397 T HA 0.847 5.197 4.350 -0.000 0.000 0.298 397 T C 0.097 174.820 174.700 0.039 0.000 1.031 397 T CA -0.395 61.795 62.100 0.150 0.000 0.993 397 T CB 2.155 71.219 68.868 0.327 0.000 1.045 397 T HN 1.077 nan 8.240 nan 0.000 0.454 398 G N 0.340 109.040 108.800 -0.167 0.000 2.682 398 G HA2 0.723 4.683 3.960 -0.000 0.000 0.290 398 G HA3 0.723 4.683 3.960 -0.000 0.000 0.290 398 G C -1.252 173.271 174.900 -0.629 0.000 1.425 398 G CA -0.538 44.298 45.100 -0.440 0.000 0.807 398 G HN 0.762 nan 8.290 nan 0.000 0.482 399 S N -1.749 113.498 115.700 -0.755 0.000 2.851 399 S HA 0.473 4.943 4.470 -0.000 0.000 0.313 399 S C 0.210 174.562 174.600 -0.413 0.000 1.163 399 S CA -0.108 57.788 58.200 -0.506 0.000 0.850 399 S CB 1.334 64.265 63.200 -0.448 0.000 1.245 399 S HN 0.844 nan 8.310 nan 0.000 0.558 400 N N 0.776 119.344 118.700 -0.221 0.000 2.268 400 N HA 0.019 4.759 4.740 -0.000 0.000 0.204 400 N C 1.024 176.422 175.510 -0.186 0.000 1.124 400 N CA 0.232 53.155 53.050 -0.211 0.000 0.838 400 N CB -0.770 37.641 38.487 -0.128 0.000 0.994 400 N HN 0.760 nan 8.380 nan 0.000 0.489 401 H N 0.095 119.071 119.070 -0.155 0.000 2.521 401 H HA 0.107 4.663 4.556 -0.000 0.000 0.286 401 H C 0.878 176.163 175.328 -0.071 0.000 1.034 401 H CA 0.724 56.707 56.048 -0.108 0.000 1.278 401 H CB 0.023 29.702 29.762 -0.137 0.000 1.386 401 H HN 0.509 nan 8.280 nan 0.000 0.567 402 I N -2.918 117.326 120.570 -0.544 0.000 3.464 402 I HA 0.533 4.703 4.170 -0.000 0.000 0.317 402 I C -0.857 175.087 176.117 -0.288 0.000 1.229 402 I CA -1.530 59.587 61.300 -0.305 0.000 0.926 402 I CB 2.176 40.028 38.000 -0.247 0.000 1.341 402 I HN -0.306 nan 8.210 nan 0.000 0.479 403 R N 2.223 122.623 120.500 -0.167 0.000 2.494 403 R HA 0.619 4.959 4.340 -0.000 0.000 0.284 403 R C -1.219 175.041 176.300 -0.067 0.000 1.525 403 R CA -0.323 55.709 56.100 -0.113 0.000 1.460 403 R CB 0.481 30.750 30.300 -0.052 0.000 1.134 403 R HN 0.698 nan 8.270 nan 0.000 0.592 404 E N 0.559 120.652 120.200 -0.178 0.000 2.377 404 E HA 0.159 4.509 4.350 -0.000 0.000 0.277 404 E C -0.887 175.406 176.600 -0.511 0.000 1.190 404 E CA -0.788 55.482 56.400 -0.217 0.000 0.917 404 E CB 1.185 30.878 29.700 -0.012 0.000 1.296 404 E HN -0.034 nan 8.360 nan 0.000 0.417 405 K N 0.996 120.889 120.400 -0.846 0.000 2.107 405 K HA 0.397 4.717 4.320 -0.000 0.000 0.251 405 K C -0.441 176.065 176.600 -0.157 0.000 1.012 405 K CA -0.235 55.695 56.287 -0.596 0.000 0.920 405 K CB 0.384 32.515 32.500 -0.614 0.000 1.033 405 K HN 0.366 nan 8.250 nan 0.000 0.478 406 D N -0.108 120.311 120.400 0.031 0.000 2.386 406 D HA 0.240 4.880 4.640 -0.000 0.000 0.247 406 D C 0.756 177.301 176.300 0.408 0.000 1.336 406 D CA -0.321 53.834 54.000 0.259 0.000 0.976 406 D CB 1.120 42.155 40.800 0.392 0.000 1.257 406 D HN 0.572 nan 8.370 nan 0.000 0.570 407 G N 3.406 112.415 108.800 0.350 0.000 2.433 407 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 407 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 407 G C 1.585 176.771 174.900 0.477 0.000 1.186 407 G CA 0.477 45.817 45.100 0.400 0.000 0.779 407 G HN 0.575 nan 8.290 nan 0.000 0.543 408 I N -0.373 120.467 120.570 0.449 0.000 2.264 408 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 408 I C 2.403 178.791 176.117 0.452 0.000 1.111 408 I CA 0.939 62.510 61.300 0.451 0.000 1.382 408 I CB -1.068 37.150 38.000 0.363 0.000 1.060 408 I HN 0.468 nan 8.210 nan 0.000 0.418 409 W N 2.223 123.735 121.300 0.354 0.000 2.338 409 W HA -0.204 4.456 4.660 -0.000 0.000 0.304 409 W C 2.674 179.355 176.519 0.271 0.000 1.212 409 W CA 2.482 60.026 57.345 0.332 0.000 1.264 409 W CB -0.103 29.547 29.460 0.317 0.000 1.142 409 W HN 0.115 nan 8.180 nan 0.000 0.512 410 A N -0.248 122.921 122.820 0.582 0.000 1.933 410 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 410 A C 1.968 179.694 177.584 0.236 0.000 1.175 410 A CA 2.204 54.476 52.037 0.393 0.000 0.628 410 A CB -1.126 18.206 19.000 0.553 0.000 0.814 410 A HN 0.216 nan 8.150 nan 0.000 0.444 411 V N 0.025 120.136 119.914 0.328 0.000 2.323 411 V HA -0.212 3.908 4.120 -0.000 0.000 0.244 411 V C 2.510 178.657 176.094 0.089 0.000 1.041 411 V CA 1.742 64.290 62.300 0.413 0.000 1.025 411 V CB -0.752 31.442 31.823 0.619 0.000 0.656 411 V HN 0.567 nan 8.190 nan 0.000 0.451 412 L N 0.152 121.261 121.223 -0.191 0.000 2.127 412 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 412 L C 2.696 178.879 176.870 -1.145 0.000 1.089 412 L CA 1.433 55.817 54.840 -0.760 0.000 0.757 412 L CB -0.758 40.614 42.059 -1.144 0.000 0.899 412 L HN 0.387 nan 8.230 nan 0.000 0.434 413 A N -0.633 121.600 122.820 -0.978 0.000 1.877 413 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 413 A C 1.944 179.237 177.584 -0.485 0.000 1.186 413 A CA 1.402 52.958 52.037 -0.802 0.000 0.620 413 A CB -0.964 17.508 19.000 -0.880 0.000 0.822 413 A HN 0.498 nan 8.150 nan 0.000 0.443 414 W N 0.082 121.208 121.300 -0.289 0.000 2.363 414 W HA -0.072 4.588 4.660 -0.000 0.000 0.296 414 W C 2.042 178.385 176.519 -0.292 0.000 1.212 414 W CA 1.221 58.476 57.345 -0.149 0.000 1.260 414 W CB -0.181 29.354 29.460 0.125 0.000 1.131 414 W HN 0.236 nan 8.180 nan 0.000 0.530 415 L N -0.891 120.211 121.223 -0.202 0.000 2.141 415 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 415 L C 2.278 178.940 176.870 -0.347 0.000 1.094 415 L CA 1.243 55.841 54.840 -0.403 0.000 0.763 415 L CB -1.087 40.719 42.059 -0.421 0.000 0.908 415 L HN -0.111 nan 8.230 nan 0.000 0.437 416 T N 0.103 114.449 114.554 -0.346 0.000 2.777 416 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 416 T C 1.904 176.520 174.700 -0.141 0.000 1.040 416 T CA 1.186 63.141 62.100 -0.243 0.000 1.141 416 T CB -0.100 68.632 68.868 -0.228 0.000 0.868 416 T HN 0.191 nan 8.240 nan 0.000 0.444 417 I N 0.513 120.962 120.570 -0.202 0.000 2.252 417 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 417 I C 2.299 178.345 176.117 -0.118 0.000 1.102 417 I CA 1.037 62.230 61.300 -0.179 0.000 1.385 417 I CB -0.354 37.449 38.000 -0.328 0.000 1.064 417 I HN 0.174 nan 8.210 nan 0.000 0.414 418 L N 0.570 121.718 121.223 -0.124 0.000 1.994 418 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 418 L C 2.877 179.586 176.870 -0.267 0.000 1.071 418 L CA 1.550 56.284 54.840 -0.177 0.000 0.745 418 L CB -0.565 41.378 42.059 -0.193 0.000 0.892 418 L HN 0.253 nan 8.230 nan 0.000 0.431 419 A N -1.260 121.381 122.820 -0.298 0.000 1.917 419 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 419 A C 2.165 179.599 177.584 -0.249 0.000 1.182 419 A CA 1.708 53.560 52.037 -0.309 0.000 0.633 419 A CB -0.888 17.922 19.000 -0.316 0.000 0.819 419 A HN 0.468 nan 8.150 nan 0.000 0.448 420 H N -0.395 118.555 119.070 -0.201 0.000 2.389 420 H HA -0.015 4.541 4.556 -0.000 0.000 0.299 420 H C 1.611 176.844 175.328 -0.158 0.000 1.081 420 H CA 1.538 57.491 56.048 -0.158 0.000 1.345 420 H CB 0.135 29.813 29.762 -0.141 0.000 1.393 420 H HN 0.341 nan 8.280 nan 0.000 0.520 421 K N 0.638 120.999 120.400 -0.065 0.000 2.296 421 K HA -0.023 4.297 4.320 -0.000 0.000 0.200 421 K C 1.051 177.529 176.600 -0.204 0.000 1.048 421 K CA 0.485 56.696 56.287 -0.126 0.000 0.966 421 K CB 0.083 32.489 32.500 -0.158 0.000 0.754 421 K HN 0.317 nan 8.250 nan 0.000 0.466 422 N N 0.446 118.995 118.700 -0.253 0.000 2.236 422 N HA 0.012 4.752 4.740 -0.000 0.000 0.196 422 N C 1.188 176.592 175.510 -0.176 0.000 1.114 422 N CA 0.001 52.885 53.050 -0.276 0.000 0.859 422 N CB 0.457 38.724 38.487 -0.365 0.000 0.982 422 N HN 0.056 nan 8.380 nan 0.000 0.493 423 K N 1.187 121.492 120.400 -0.158 0.000 2.049 423 K HA -0.140 4.180 4.320 -0.000 0.000 0.219 423 K C -0.391 176.154 176.600 -0.091 0.000 1.056 423 K CA 1.523 57.730 56.287 -0.134 0.000 0.946 423 K CB -0.043 32.377 32.500 -0.133 0.000 0.723 423 K HN 0.212 nan 8.250 nan 0.000 0.453 424 N N 0.085 118.741 118.700 -0.074 0.000 2.790 424 N HA 0.178 4.918 4.740 -0.000 0.000 0.256 424 N C -1.816 173.670 175.510 -0.040 0.000 1.409 424 N CA -0.402 52.619 53.050 -0.047 0.000 0.799 424 N CB 1.896 40.364 38.487 -0.032 0.000 1.170 424 N HN 0.020 nan 8.380 nan 0.000 0.507 425 T N -0.969 113.556 114.554 -0.048 0.000 2.896 425 T HA 0.140 4.490 4.350 -0.000 0.000 0.297 425 T C 0.653 175.357 174.700 0.006 0.000 1.108 425 T CA -0.761 61.319 62.100 -0.033 0.000 1.004 425 T CB 1.980 70.770 68.868 -0.131 0.000 1.159 425 T HN 0.333 nan 8.240 nan 0.000 0.499 426 D N 0.704 121.149 120.400 0.076 0.000 2.106 426 D HA -0.103 4.537 4.640 -0.000 0.000 0.203 426 D C 0.735 177.119 176.300 0.141 0.000 0.977 426 D CA 1.098 55.160 54.000 0.104 0.000 0.844 426 D CB -0.520 40.352 40.800 0.119 0.000 1.002 426 D HN 0.736 nan 8.370 nan 0.000 0.461 427 H N -0.604 118.488 119.070 0.037 0.000 2.488 427 H HA 0.329 4.885 4.556 -0.000 0.000 0.347 427 H C -0.999 174.386 175.328 0.095 0.000 1.174 427 H CA -1.170 54.919 56.048 0.069 0.000 1.307 427 H CB 0.750 30.540 29.762 0.048 0.000 1.517 427 H HN 0.017 nan 8.280 nan 0.000 0.554 428 F N 2.332 122.194 119.950 -0.146 0.000 2.467 428 F HA 0.200 4.727 4.527 -0.000 0.000 0.362 428 F C -0.323 175.299 175.800 -0.297 0.000 1.090 428 F CA -0.522 57.361 58.000 -0.194 0.000 1.202 428 F CB 0.550 39.523 39.000 -0.046 0.000 1.113 428 F HN 0.315 nan 8.300 nan 0.000 0.541 429 V N 6.521 125.889 119.914 -0.910 0.000 2.387 429 V HA 0.105 4.225 4.120 -0.000 0.000 0.260 429 V C 0.516 176.277 176.094 -0.554 0.000 1.054 429 V CA -0.326 61.610 62.300 -0.608 0.000 0.967 429 V CB 0.240 31.771 31.823 -0.488 0.000 1.036 429 V HN 0.898 nan 8.190 nan 0.000 0.481 430 T N 2.276 116.737 114.554 -0.156 0.000 2.766 430 T HA 0.246 4.596 4.350 -0.000 0.000 0.295 430 T C 1.330 176.012 174.700 -0.030 0.000 1.024 430 T CA -0.521 61.595 62.100 0.027 0.000 1.018 430 T CB 1.380 70.299 68.868 0.085 0.000 1.002 430 T HN 0.137 nan 8.240 nan 0.000 0.532 431 V N 0.905 120.843 119.914 0.040 0.000 2.343 431 V HA -0.136 3.984 4.120 -0.000 0.000 0.247 431 V C 2.831 178.788 176.094 -0.229 0.000 1.051 431 V CA 2.351 64.654 62.300 0.006 0.000 1.036 431 V CB -1.008 30.810 31.823 -0.009 0.000 0.654 431 V HN 1.076 nan 8.190 nan 0.000 0.451 432 E N -0.014 119.914 120.200 -0.454 0.000 2.110 432 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 432 E C 2.256 178.552 176.600 -0.506 0.000 0.988 432 E CA 1.595 57.418 56.400 -0.961 0.000 0.804 432 E CB -0.106 29.095 29.700 -0.832 0.000 0.745 432 E HN 0.711 nan 8.360 nan 0.000 0.458 433 E N 0.167 120.224 120.200 -0.239 0.000 2.107 433 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 433 E C 2.131 178.673 176.600 -0.095 0.000 0.982 433 E CA 0.810 57.140 56.400 -0.116 0.000 0.809 433 E CB -0.012 29.666 29.700 -0.037 0.000 0.756 433 E HN 0.364 nan 8.360 nan 0.000 0.459 434 I N 0.407 120.923 120.570 -0.090 0.000 2.226 434 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 434 I C 2.273 178.368 176.117 -0.037 0.000 1.100 434 I CA 0.772 62.056 61.300 -0.028 0.000 1.374 434 I CB -0.091 37.945 38.000 0.060 0.000 1.057 434 I HN 0.062 nan 8.210 nan 0.000 0.413 435 V N 0.180 120.008 119.914 -0.143 0.000 2.379 435 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 435 V C 2.460 178.333 176.094 -0.368 0.000 1.044 435 V CA 2.254 64.368 62.300 -0.310 0.000 1.036 435 V CB -0.956 30.588 31.823 -0.465 0.000 0.664 435 V HN 0.446 nan 8.190 nan 0.000 0.453 436 T N -0.224 114.188 114.554 -0.237 0.000 2.746 436 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 436 T C 1.916 176.690 174.700 0.123 0.000 1.039 436 T CA 1.633 63.761 62.100 0.047 0.000 1.142 436 T CB -0.281 68.631 68.868 0.073 0.000 0.866 436 T HN 0.547 nan 8.240 nan 0.000 0.444 437 Q N -0.484 119.350 119.800 0.057 0.000 2.224 437 Q HA -0.105 4.235 4.340 -0.000 0.000 0.203 437 Q C 2.002 178.061 176.000 0.098 0.000 0.970 437 Q CA 1.222 57.062 55.803 0.062 0.000 0.865 437 Q CB -0.286 28.471 28.738 0.033 0.000 0.922 437 Q HN 0.714 nan 8.270 nan 0.000 0.445 438 Y N -0.212 120.105 120.300 0.030 0.000 2.133 438 Y HA -0.235 4.315 4.550 -0.000 0.000 0.287 438 Y C 1.634 177.711 175.900 0.296 0.000 1.134 438 Y CA 1.338 59.531 58.100 0.155 0.000 1.133 438 Y CB -0.222 38.255 38.460 0.029 0.000 0.987 438 Y HN 0.112 nan 8.280 nan 0.000 0.502 439 W N 1.362 122.767 121.300 0.175 0.000 2.374 439 W HA -0.166 4.494 4.660 -0.000 0.000 0.288 439 W C 2.291 178.774 176.519 -0.061 0.000 1.218 439 W CA 1.543 58.918 57.345 0.050 0.000 1.245 439 W CB -1.048 28.502 29.460 0.150 0.000 1.126 439 W HN 0.358 nan 8.180 nan 0.000 0.545 440 Q N -0.541 119.362 119.800 0.172 0.000 2.224 440 Q HA -0.191 4.149 4.340 -0.000 0.000 0.203 440 Q C 2.179 178.132 176.000 -0.078 0.000 0.970 440 Q CA 1.247 57.076 55.803 0.044 0.000 0.865 440 Q CB -0.260 28.498 28.738 0.033 0.000 0.922 440 Q HN 0.414 nan 8.270 nan 0.000 0.445 441 Q N -0.759 118.924 119.800 -0.196 0.000 2.226 441 Q HA -0.018 4.322 4.340 -0.000 0.000 0.199 441 Q C 0.796 176.420 176.000 -0.626 0.000 0.945 441 Q CA 0.754 56.273 55.803 -0.474 0.000 0.861 441 Q CB 0.427 28.730 28.738 -0.726 0.000 0.953 441 Q HN 0.333 nan 8.270 nan 0.000 0.490 442 F N -0.648 119.169 119.950 -0.222 0.000 2.704 442 F HA 0.377 4.904 4.527 -0.000 0.000 0.304 442 F C 0.936 176.778 175.800 0.070 0.000 1.094 442 F CA 0.496 58.406 58.000 -0.151 0.000 1.275 442 F CB 1.082 39.857 39.000 -0.374 0.000 1.073 442 F HN 0.149 nan 8.300 nan 0.000 0.586 443 G N 1.293 110.195 108.800 0.169 0.000 2.712 443 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.683 443 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.683 443 G C -0.940 174.073 174.900 0.188 0.000 1.320 443 G CA -0.935 44.242 45.100 0.128 0.000 0.847 443 G HN 0.359 nan 8.290 nan 0.000 0.553 444 R N 0.040 120.435 120.500 -0.175 0.000 2.599 444 R HA 0.571 4.911 4.340 -0.000 0.000 0.295 444 R C -0.800 175.351 176.300 -0.249 0.000 0.963 444 R CA -0.823 55.062 56.100 -0.358 0.000 0.883 444 R CB 0.825 30.382 30.300 -1.239 0.000 1.171 444 R HN 0.525 nan 8.270 nan 0.000 0.450 445 N N 2.966 121.666 118.700 -0.000 0.000 2.609 445 N HA 0.182 4.922 4.740 -0.000 0.000 0.234 445 N C -1.494 174.036 175.510 0.033 0.000 1.001 445 N CA -0.320 52.817 53.050 0.145 0.000 0.926 445 N CB 0.642 39.283 38.487 0.258 0.000 1.130 445 N HN 0.385 nan 8.380 nan 0.000 0.510 446 Y N 1.563 121.951 120.300 0.146 0.000 2.442 446 Y HA 0.179 4.729 4.550 -0.000 0.000 0.330 446 Y C -0.150 175.907 175.900 0.262 0.000 1.129 446 Y CA 0.049 58.230 58.100 0.135 0.000 1.365 446 Y CB 0.394 38.883 38.460 0.048 0.000 1.233 446 Y HN 0.444 nan 8.280 nan 0.000 0.529 447 Y N 1.995 122.444 120.300 0.250 0.000 2.470 447 Y HA 0.574 5.124 4.550 -0.000 0.000 0.341 447 Y C -0.886 175.129 175.900 0.192 0.000 1.021 447 Y CA -0.624 57.601 58.100 0.209 0.000 1.025 447 Y CB 1.963 40.531 38.460 0.181 0.000 1.266 447 Y HN 0.604 nan 8.280 nan 0.000 0.448 448 S N 5.215 120.757 115.700 -0.264 0.000 2.565 448 S HA 0.646 5.116 4.470 -0.000 0.000 0.269 448 S C -2.131 172.234 174.600 -0.392 0.000 1.153 448 S CA -0.876 57.215 58.200 -0.181 0.000 0.835 448 S CB 1.639 64.847 63.200 0.013 0.000 1.122 448 S HN 0.850 nan 8.310 nan 0.000 0.462 449 R N 2.353 122.714 120.500 -0.233 0.000 2.574 449 R HA 0.424 4.764 4.340 -0.000 0.000 0.288 449 R C -1.827 174.454 176.300 -0.031 0.000 1.004 449 R CA -0.517 55.365 56.100 -0.363 0.000 0.895 449 R CB 1.194 31.199 30.300 -0.491 0.000 1.191 449 R HN 0.807 nan 8.270 nan 0.000 0.444 450 Y N 2.844 122.990 120.300 -0.257 0.000 2.335 450 Y HA 0.210 4.760 4.550 -0.000 0.000 0.339 450 Y C -0.242 175.504 175.900 -0.257 0.000 0.987 450 Y CA -1.186 56.791 58.100 -0.206 0.000 1.140 450 Y CB 1.819 40.249 38.460 -0.050 0.000 1.173 450 Y HN 0.434 nan 8.280 nan 0.000 0.486 451 D N 3.471 123.781 120.400 -0.151 0.000 2.233 451 D HA 0.169 4.809 4.640 -0.000 0.000 0.240 451 D C -1.159 174.995 176.300 -0.244 0.000 1.074 451 D CA -0.156 53.771 54.000 -0.121 0.000 0.838 451 D CB 1.107 41.856 40.800 -0.086 0.000 1.124 451 D HN 0.407 nan 8.370 nan 0.000 0.475 452 Y N 1.381 121.690 120.300 0.015 0.000 2.587 452 Y HA 0.205 4.755 4.550 -0.000 0.000 0.328 452 Y C 0.605 176.519 175.900 0.024 0.000 0.980 452 Y CA -0.614 57.501 58.100 0.024 0.000 1.272 452 Y CB 0.863 39.355 38.460 0.053 0.000 1.094 452 Y HN 0.121 nan 8.280 nan 0.000 0.503 453 E N 2.514 122.769 120.200 0.092 0.000 2.266 453 E HA 0.242 4.592 4.350 -0.000 0.000 0.277 453 E C -0.488 176.157 176.600 0.074 0.000 1.018 453 E CA -0.669 55.774 56.400 0.072 0.000 0.840 453 E CB 0.715 30.431 29.700 0.028 0.000 1.082 453 E HN 0.488 nan 8.360 nan 0.000 0.395 454 Q N -0.345 119.497 119.800 0.069 0.000 2.459 454 Q HA -0.177 4.163 4.340 -0.000 0.000 0.322 454 Q C -0.910 175.130 176.000 0.068 0.000 1.427 454 Q CA -0.116 55.723 55.803 0.059 0.000 0.861 454 Q CB -1.438 27.326 28.738 0.044 0.000 1.137 454 Q HN 0.239 nan 8.270 nan 0.000 0.394 455 V N 0.487 120.449 119.914 0.080 0.000 2.863 455 V HA 0.172 4.292 4.120 -0.000 0.000 0.307 455 V C 0.577 176.708 176.094 0.062 0.000 1.061 455 V CA -0.372 61.977 62.300 0.080 0.000 1.024 455 V CB 1.703 33.583 31.823 0.094 0.000 1.049 455 V HN 0.361 nan 8.190 nan 0.000 0.471 456 D N 2.179 122.614 120.400 0.057 0.000 2.389 456 D HA -0.018 4.622 4.640 -0.000 0.000 0.263 456 D C 1.355 177.684 176.300 0.048 0.000 1.255 456 D CA 0.990 55.019 54.000 0.048 0.000 0.914 456 D CB 1.142 41.970 40.800 0.047 0.000 1.116 456 D HN 0.567 nan 8.370 nan 0.000 0.502 457 S N 3.834 119.560 115.700 0.043 0.000 2.389 457 S HA -0.330 4.140 4.470 -0.000 0.000 0.229 457 S C 1.986 176.608 174.600 0.036 0.000 1.048 457 S CA 2.153 60.376 58.200 0.039 0.000 1.117 457 S CB -0.464 62.757 63.200 0.035 0.000 1.020 457 S HN 0.657 nan 8.310 nan 0.000 0.430 458 A N 0.876 123.719 122.820 0.037 0.000 1.892 458 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 458 A C 2.489 180.104 177.584 0.052 0.000 1.188 458 A CA 2.143 54.204 52.037 0.039 0.000 0.631 458 A CB -1.852 17.171 19.000 0.039 0.000 0.822 458 A HN 0.766 nan 8.150 nan 0.000 0.447 459 G N -0.762 108.077 108.800 0.066 0.000 2.450 459 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.220 459 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.220 459 G C 1.685 176.630 174.900 0.075 0.000 1.130 459 G CA 1.622 46.784 45.100 0.104 0.000 0.760 459 G HN 0.839 nan 8.290 nan 0.000 0.557 460 A N 1.463 124.302 122.820 0.032 0.000 1.855 460 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 460 A C 2.180 179.730 177.584 -0.057 0.000 1.191 460 A CA 1.782 53.813 52.037 -0.010 0.000 0.613 460 A CB -0.611 18.402 19.000 0.021 0.000 0.829 460 A HN 0.390 nan 8.150 nan 0.000 0.442 461 N N -0.358 118.327 118.700 -0.024 0.000 2.348 461 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 461 N C 1.487 176.950 175.510 -0.079 0.000 1.019 461 N CA 1.513 54.541 53.050 -0.037 0.000 0.880 461 N CB -0.136 38.347 38.487 -0.006 0.000 0.965 461 N HN 0.384 nan 8.380 nan 0.000 0.437 462 K N 0.170 120.522 120.400 -0.080 0.000 2.116 462 K HA 0.092 4.412 4.320 -0.000 0.000 0.203 462 K C 1.861 178.168 176.600 -0.488 0.000 1.052 462 K CA 0.606 56.833 56.287 -0.100 0.000 0.952 462 K CB -0.108 32.480 32.500 0.146 0.000 0.729 462 K HN 0.192 nan 8.250 nan 0.000 0.446 463 M N -0.274 118.882 119.600 -0.741 0.000 2.099 463 M HA -0.178 4.302 4.480 -0.000 0.000 0.262 463 M C 1.500 177.483 176.300 -0.529 0.000 1.067 463 M CA 1.505 56.153 55.300 -1.086 0.000 1.124 463 M CB -0.003 32.194 32.600 -0.672 0.000 1.353 463 M HN 0.098 nan 8.290 nan 0.000 0.410 464 M N 0.460 119.877 119.600 -0.305 0.000 2.149 464 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 464 M C 1.812 177.997 176.300 -0.191 0.000 1.064 464 M CA 1.611 56.795 55.300 -0.193 0.000 1.102 464 M CB -1.550 30.997 32.600 -0.088 0.000 1.369 464 M HN 0.243 nan 8.290 nan 0.000 0.408 465 E N -1.029 119.061 120.200 -0.183 0.000 2.072 465 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 465 E C 1.993 178.495 176.600 -0.164 0.000 0.985 465 E CA 0.951 57.261 56.400 -0.149 0.000 0.801 465 E CB -0.830 28.817 29.700 -0.089 0.000 0.750 465 E HN 0.593 nan 8.360 nan 0.000 0.452 466 H N 0.678 119.586 119.070 -0.271 0.000 2.489 466 H HA -0.013 4.543 4.556 -0.000 0.000 0.293 466 H C 2.016 177.241 175.328 -0.172 0.000 1.066 466 H CA 0.745 56.681 56.048 -0.187 0.000 1.305 466 H CB 0.133 29.777 29.762 -0.197 0.000 1.386 466 H HN 0.106 nan 8.280 nan 0.000 0.551 467 L N 0.341 121.416 121.223 -0.246 0.000 2.109 467 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 467 L C 2.563 179.263 176.870 -0.284 0.000 1.086 467 L CA 1.010 55.758 54.840 -0.153 0.000 0.760 467 L CB -0.191 41.796 42.059 -0.120 0.000 0.910 467 L HN 0.122 nan 8.230 nan 0.000 0.437 468 K N -0.404 119.645 120.400 -0.585 0.000 2.360 468 K HA -0.133 4.187 4.320 -0.000 0.000 0.201 468 K C 1.959 178.047 176.600 -0.853 0.000 1.046 468 K CA 1.668 57.228 56.287 -1.211 0.000 0.945 468 K CB -0.193 31.876 32.500 -0.719 0.000 0.750 468 K HN 0.455 nan 8.250 nan 0.000 0.464 469 T N -1.801 112.474 114.554 -0.466 0.000 3.057 469 T HA 0.094 4.444 4.350 -0.000 0.000 0.254 469 T C 1.509 176.123 174.700 -0.143 0.000 1.094 469 T CA 0.212 62.145 62.100 -0.279 0.000 1.088 469 T CB 0.229 68.944 68.868 -0.255 0.000 0.934 469 T HN -0.121 nan 8.240 nan 0.000 0.497 470 K N 0.372 120.724 120.400 -0.080 0.000 2.404 470 K HA 0.333 4.653 4.320 -0.000 0.000 0.194 470 K C 1.363 178.268 176.600 0.508 0.000 1.023 470 K CA -0.223 56.190 56.287 0.210 0.000 1.094 470 K CB -0.376 32.260 32.500 0.226 0.000 0.841 470 K HN 0.499 nan 8.250 nan 0.000 0.523 471 F N 2.783 122.816 119.950 0.138 0.000 2.025 471 F HA -0.369 4.158 4.527 -0.000 0.000 0.297 471 F C 2.700 178.589 175.800 0.148 0.000 1.132 471 F CA 1.400 59.443 58.000 0.070 0.000 1.191 471 F CB -0.166 38.801 39.000 -0.054 0.000 0.963 471 F HN 0.196 nan 8.300 nan 0.000 0.481 472 Q N 0.026 120.025 119.800 0.331 0.000 2.096 472 Q HA -0.309 4.031 4.340 -0.000 0.000 0.204 472 Q C 2.000 178.133 176.000 0.222 0.000 0.982 472 Q CA 2.047 57.976 55.803 0.211 0.000 0.850 472 Q CB -1.398 27.433 28.738 0.155 0.000 0.901 472 Q HN 0.628 nan 8.270 nan 0.000 0.422 473 Y N 1.257 121.662 120.300 0.175 0.000 2.151 473 Y HA -0.284 4.266 4.550 -0.000 0.000 0.284 473 Y C 1.917 177.940 175.900 0.205 0.000 1.166 473 Y CA 1.574 59.774 58.100 0.165 0.000 1.163 473 Y CB -0.536 38.027 38.460 0.172 0.000 0.974 473 Y HN 0.181 nan 8.280 nan 0.000 0.511 474 F N 1.265 121.195 119.950 -0.035 0.000 2.146 474 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 474 F C 2.092 177.794 175.800 -0.164 0.000 1.096 474 F CA 2.093 60.012 58.000 -0.135 0.000 1.275 474 F CB -0.392 38.705 39.000 0.161 0.000 1.008 474 F HN 0.167 nan 8.300 nan 0.000 0.480 475 E N -0.618 119.489 120.200 -0.154 0.000 2.285 475 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 475 E C 1.999 178.473 176.600 -0.209 0.000 0.997 475 E CA 0.802 57.054 56.400 -0.246 0.000 0.845 475 E CB -0.172 29.471 29.700 -0.095 0.000 0.782 475 E HN 0.597 nan 8.360 nan 0.000 0.491 476 Q N 0.377 120.090 119.800 -0.145 0.000 2.311 476 Q HA -0.029 4.311 4.340 -0.000 0.000 0.203 476 Q C 2.050 177.968 176.000 -0.138 0.000 0.954 476 Q CA 0.372 56.117 55.803 -0.098 0.000 0.885 476 Q CB 0.121 28.847 28.738 -0.019 0.000 0.963 476 Q HN 0.275 nan 8.270 nan 0.000 0.471 477 L N 0.375 121.451 121.223 -0.245 0.000 1.915 477 L HA -0.164 4.176 4.340 -0.000 0.000 0.225 477 L C 0.991 177.775 176.870 -0.143 0.000 1.084 477 L CA 1.107 55.817 54.840 -0.217 0.000 0.788 477 L CB -0.337 41.534 42.059 -0.314 0.000 0.892 477 L HN -0.025 nan 8.230 nan 0.000 0.434 478 K N -0.126 120.165 120.400 -0.182 0.000 2.156 478 K HA 0.180 4.500 4.320 -0.000 0.000 0.254 478 K C -0.796 175.734 176.600 -0.117 0.000 0.950 478 K CA -0.533 55.698 56.287 -0.093 0.000 0.849 478 K CB 1.089 33.589 32.500 -0.000 0.000 1.100 478 K HN -0.030 nan 8.250 nan 0.000 0.434 479 Q N 1.288 121.053 119.800 -0.059 0.000 2.313 479 Q HA 0.272 4.612 4.340 -0.000 0.000 0.266 479 Q C 0.739 176.713 176.000 -0.043 0.000 0.989 479 Q CA 0.911 56.682 55.803 -0.053 0.000 0.890 479 Q CB 1.040 29.762 28.738 -0.025 0.000 1.200 479 Q HN 0.934 nan 8.270 nan 0.000 0.396 480 G N 2.815 111.580 108.800 -0.058 0.000 2.238 480 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 480 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 480 G C 0.088 174.945 174.900 -0.073 0.000 0.996 480 G CA -0.347 44.731 45.100 -0.036 0.000 0.632 480 G HN 0.528 nan 8.290 nan 0.000 0.503 481 N N 1.317 119.908 118.700 -0.181 0.000 2.483 481 N HA 0.471 5.211 4.740 -0.000 0.000 0.264 481 N C -0.075 175.311 175.510 -0.206 0.000 1.197 481 N CA 0.458 53.295 53.050 -0.356 0.000 0.927 481 N CB 1.050 39.036 38.487 -0.835 0.000 1.065 481 N HN 0.381 nan 8.380 nan 0.000 0.461 482 K N 1.420 121.777 120.400 -0.071 0.000 2.507 482 K HA 0.655 4.975 4.320 -0.000 0.000 0.251 482 K C -1.834 174.731 176.600 -0.058 0.000 0.943 482 K CA -0.647 55.607 56.287 -0.055 0.000 0.794 482 K CB 1.578 34.044 32.500 -0.056 0.000 1.188 482 K HN 0.526 nan 8.250 nan 0.000 0.428 483 A N 3.958 126.621 122.820 -0.261 0.000 2.355 483 A HA 0.732 5.052 4.320 -0.000 0.000 0.317 483 A C -0.949 175.944 177.584 -1.152 0.000 1.094 483 A CA -0.425 51.123 52.037 -0.815 0.000 0.764 483 A CB 0.897 19.287 19.000 -1.017 0.000 1.230 483 A HN 0.926 nan 8.150 nan 0.000 0.448 484 D N 0.564 120.273 120.400 -1.153 0.000 2.851 484 D HA 0.284 4.924 4.640 -0.000 0.000 0.339 484 D C -1.421 174.717 176.300 -0.269 0.000 1.347 484 D CA -0.375 53.198 54.000 -0.712 0.000 0.888 484 D CB 0.600 41.236 40.800 -0.274 0.000 1.431 484 D HN 0.360 nan 8.370 nan 0.000 0.509 485 I N 0.990 121.579 120.570 0.031 0.000 2.355 485 I HA 0.164 4.334 4.170 -0.000 0.000 0.288 485 I C -0.761 175.434 176.117 0.131 0.000 0.999 485 I CA -0.970 60.409 61.300 0.133 0.000 1.163 485 I CB 1.215 39.309 38.000 0.157 0.000 1.316 485 I HN 0.288 nan 8.210 nan 0.000 0.454 486 Y N 6.684 126.989 120.300 0.008 0.000 2.650 486 Y HA 0.052 4.602 4.550 -0.000 0.000 0.342 486 Y C -0.290 175.628 175.900 0.029 0.000 1.110 486 Y CA -0.042 58.063 58.100 0.008 0.000 1.438 486 Y CB -0.003 38.457 38.460 -0.001 0.000 1.181 486 Y HN 0.444 nan 8.280 nan 0.000 0.526 487 D N 6.401 126.633 120.400 -0.280 0.000 2.492 487 D HA 0.068 4.708 4.640 -0.000 0.000 0.248 487 D C -1.453 174.600 176.300 -0.411 0.000 1.101 487 D CA -0.312 53.524 54.000 -0.274 0.000 0.840 487 D CB 1.232 41.964 40.800 -0.114 0.000 1.209 487 D HN 0.532 nan 8.370 nan 0.000 0.524 488 Y N 1.984 121.940 120.300 -0.573 0.000 2.328 488 Y HA 0.389 4.939 4.550 -0.000 0.000 0.337 488 Y C -0.945 174.826 175.900 -0.215 0.000 1.008 488 Y CA -0.570 57.240 58.100 -0.484 0.000 1.129 488 Y CB 1.118 39.218 38.460 -0.600 0.000 1.185 488 Y HN 0.075 nan 8.280 nan 0.000 0.476 489 V N 6.834 126.319 119.914 -0.716 0.000 2.313 489 V HA 0.110 4.230 4.120 -0.000 0.000 0.278 489 V C -0.277 175.315 176.094 -0.836 0.000 1.017 489 V CA -1.111 60.858 62.300 -0.552 0.000 0.823 489 V CB 1.095 32.749 31.823 -0.282 0.000 1.010 489 V HN 0.759 nan 8.190 nan 0.000 0.443 490 D N 8.227 128.230 120.400 -0.662 0.000 2.520 490 D HA 0.018 4.657 4.640 -0.000 0.000 0.243 490 D C -1.279 174.906 176.300 -0.191 0.000 1.160 490 D CA -0.835 52.948 54.000 -0.363 0.000 0.877 490 D CB 1.841 42.657 40.800 0.027 0.000 1.150 490 D HN 0.310 nan 8.370 nan 0.000 0.494 491 P HA -0.058 nan 4.420 nan 0.000 0.242 491 P C 1.039 178.333 177.300 -0.009 0.000 1.197 491 P CA 0.263 63.348 63.100 -0.025 0.000 0.765 491 P CB 0.661 32.404 31.700 0.072 0.000 0.936 492 V N 1.175 121.083 119.914 -0.011 0.000 2.721 492 V HA -0.003 4.117 4.120 -0.000 0.000 0.236 492 V C 1.860 177.954 176.094 -0.001 0.000 1.116 492 V CA 1.865 64.163 62.300 -0.004 0.000 1.148 492 V CB -0.469 31.352 31.823 -0.003 0.000 0.886 492 V HN 0.180 nan 8.190 nan 0.000 0.490 493 D N -1.559 118.845 120.400 0.005 0.000 2.398 493 D HA 0.094 4.734 4.640 -0.000 0.000 0.210 493 D C 1.027 177.325 176.300 -0.004 0.000 1.094 493 D CA 0.069 54.072 54.000 0.007 0.000 0.839 493 D CB 0.427 41.239 40.800 0.019 0.000 0.963 493 D HN 0.219 nan 8.370 nan 0.000 0.506 494 Q N -0.459 119.325 119.800 -0.026 0.000 2.416 494 Q HA -0.205 4.135 4.340 -0.000 0.000 0.235 494 Q C -0.012 175.963 176.000 -0.040 0.000 0.773 494 Q CA 0.948 56.722 55.803 -0.049 0.000 1.286 494 Q CB -2.627 26.090 28.738 -0.034 0.000 1.556 494 Q HN 0.377 nan 8.270 nan 0.000 0.650 495 S N -0.656 115.042 115.700 -0.003 0.000 2.558 495 S HA 0.322 4.792 4.470 -0.000 0.000 0.288 495 S C 0.063 174.677 174.600 0.023 0.000 1.318 495 S CA -0.049 58.172 58.200 0.036 0.000 1.056 495 S CB 0.533 63.789 63.200 0.093 0.000 0.853 495 S HN 0.218 nan 8.310 nan 0.000 0.505 496 V N 4.918 124.851 119.914 0.033 0.000 2.448 496 V HA 0.456 4.576 4.120 -0.000 0.000 0.295 496 V C -0.193 175.943 176.094 0.070 0.000 1.025 496 V CA -0.598 61.711 62.300 0.015 0.000 0.859 496 V CB 1.877 33.688 31.823 -0.019 0.000 0.988 496 V HN 0.908 nan 8.190 nan 0.000 0.431 497 S N 4.898 120.651 115.700 0.089 0.000 2.456 497 S HA 0.575 5.045 4.470 -0.000 0.000 0.316 497 S C -0.410 174.194 174.600 0.007 0.000 1.089 497 S CA -0.795 57.465 58.200 0.101 0.000 1.101 497 S CB 1.128 64.438 63.200 0.183 0.000 0.995 497 S HN 0.659 nan 8.310 nan 0.000 0.468 498 K N 2.020 122.430 120.400 0.017 0.000 2.166 498 K HA 0.428 4.748 4.320 -0.000 0.000 0.245 498 K C -0.264 176.348 176.600 0.020 0.000 0.967 498 K CA -0.983 55.302 56.287 -0.003 0.000 0.863 498 K CB 0.607 33.111 32.500 0.007 0.000 1.107 498 K HN 0.534 nan 8.250 nan 0.000 0.436 499 N N 2.289 121.004 118.700 0.025 0.000 2.714 499 N HA -0.167 4.573 4.740 -0.000 0.000 0.253 499 N C -0.529 175.035 175.510 0.090 0.000 1.024 499 N CA 0.550 53.637 53.050 0.062 0.000 0.726 499 N CB -0.536 37.984 38.487 0.055 0.000 0.908 499 N HN 0.579 nan 8.380 nan 0.000 0.542 500 Q N -0.111 119.757 119.800 0.113 0.000 2.225 500 Q HA 0.352 4.692 4.340 -0.000 0.000 0.222 500 Q C 1.283 177.423 176.000 0.233 0.000 0.887 500 Q CA 0.578 56.485 55.803 0.173 0.000 0.958 500 Q CB 0.284 29.135 28.738 0.189 0.000 1.058 500 Q HN 0.685 nan 8.270 nan 0.000 0.459 501 G N -1.032 107.885 108.800 0.196 0.000 2.428 501 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.681 501 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.681 501 G C -1.416 173.604 174.900 0.199 0.000 1.340 501 G CA -0.994 44.218 45.100 0.188 0.000 0.915 501 G HN -0.014 nan 8.290 nan 0.000 0.645 502 V N 1.694 121.745 119.914 0.229 0.000 2.398 502 V HA 0.705 4.825 4.120 -0.000 0.000 0.286 502 V C 0.537 176.774 176.094 0.239 0.000 1.026 502 V CA -0.566 61.873 62.300 0.232 0.000 0.868 502 V CB 1.478 33.473 31.823 0.285 0.000 0.982 502 V HN 0.760 nan 8.190 nan 0.000 0.443 503 R N 4.239 124.755 120.500 0.025 0.000 2.562 503 R HA 0.647 4.987 4.340 -0.000 0.000 0.298 503 R C -1.700 174.423 176.300 -0.295 0.000 0.961 503 R CA -0.520 55.571 56.100 -0.014 0.000 0.881 503 R CB 2.041 32.299 30.300 -0.071 0.000 1.159 503 R HN 0.523 nan 8.270 nan 0.000 0.450 504 F N 2.202 122.031 119.950 -0.202 0.000 2.646 504 F HA 0.228 4.755 4.527 -0.000 0.000 0.364 504 F C -0.112 175.588 175.800 -0.167 0.000 1.137 504 F CA -0.943 56.743 58.000 -0.523 0.000 1.085 504 F CB 1.861 40.232 39.000 -1.047 0.000 1.331 504 F HN 0.199 nan 8.300 nan 0.000 0.472 505 V N 0.688 120.709 119.914 0.177 0.000 2.513 505 V HA 0.665 4.785 4.120 -0.000 0.000 0.299 505 V C -0.618 175.612 176.094 0.226 0.000 1.035 505 V CA -0.816 61.629 62.300 0.243 0.000 0.889 505 V CB 1.336 33.240 31.823 0.136 0.000 0.988 505 V HN 0.365 nan 8.190 nan 0.000 0.440 506 F N 3.183 123.300 119.950 0.278 0.000 2.370 506 F HA 0.652 5.179 4.527 -0.000 0.000 0.324 506 F C 1.743 177.592 175.800 0.081 0.000 1.116 506 F CA 0.352 58.442 58.000 0.151 0.000 1.123 506 F CB 1.301 40.393 39.000 0.153 0.000 1.238 506 F HN 0.684 nan 8.300 nan 0.000 0.536 507 G N -0.073 108.854 108.800 0.212 0.000 2.776 507 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.209 507 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.209 507 G C 0.869 175.841 174.900 0.119 0.000 1.145 507 G CA 0.631 45.801 45.100 0.117 0.000 0.791 507 G HN 0.697 nan 8.290 nan 0.000 0.530 508 D N -1.274 119.235 120.400 0.182 0.000 2.360 508 D HA 0.223 4.863 4.640 -0.000 0.000 0.210 508 D C 1.611 177.966 176.300 0.093 0.000 1.047 508 D CA 0.860 54.950 54.000 0.149 0.000 0.854 508 D CB -0.034 40.884 40.800 0.197 0.000 0.936 508 D HN 0.383 nan 8.370 nan 0.000 0.514 509 G N -0.066 108.802 108.800 0.113 0.000 2.391 509 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.204 509 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.204 509 G C 0.359 175.375 174.900 0.194 0.000 1.012 509 G CA 0.071 45.198 45.100 0.045 0.000 0.651 509 G HN 0.359 nan 8.290 nan 0.000 0.494 510 S N 1.999 117.863 115.700 0.274 0.000 2.573 510 S HA 0.590 5.060 4.470 -0.000 0.000 0.277 510 S C 0.478 175.385 174.600 0.512 0.000 1.346 510 S CA 0.740 59.118 58.200 0.298 0.000 1.034 510 S CB 0.731 63.944 63.200 0.022 0.000 0.879 510 S HN 0.961 nan 8.310 nan 0.000 0.528 511 R N 0.433 121.208 120.500 0.459 0.000 2.712 511 R HA 0.605 4.945 4.340 -0.000 0.000 0.272 511 R C -2.015 174.486 176.300 0.335 0.000 1.032 511 R CA -0.895 55.466 56.100 0.436 0.000 0.874 511 R CB 0.898 31.355 30.300 0.261 0.000 1.256 511 R HN 0.512 nan 8.270 nan 0.000 0.468 512 I N 2.292 123.011 120.570 0.250 0.000 2.468 512 I HA 0.366 4.536 4.170 -0.000 0.000 0.284 512 I C -0.780 175.373 176.117 0.060 0.000 1.038 512 I CA -1.072 60.275 61.300 0.078 0.000 1.083 512 I CB 1.889 39.946 38.000 0.095 0.000 1.223 512 I HN 0.392 nan 8.210 nan 0.000 0.443 513 I N 5.838 126.346 120.570 -0.103 0.000 2.441 513 I HA 0.460 4.630 4.170 -0.000 0.000 0.295 513 I C -0.527 175.535 176.117 -0.091 0.000 0.994 513 I CA -0.696 60.623 61.300 0.033 0.000 1.144 513 I CB 1.193 39.201 38.000 0.013 0.000 1.314 513 I HN 0.273 nan 8.210 nan 0.000 0.445 514 F N 5.050 125.066 119.950 0.109 0.000 2.495 514 F HA 0.636 5.163 4.527 -0.000 0.000 0.327 514 F C 0.505 176.387 175.800 0.137 0.000 1.103 514 F CA -0.584 57.477 58.000 0.101 0.000 0.949 514 F CB 1.629 40.681 39.000 0.088 0.000 1.142 514 F HN 0.239 nan 8.300 nan 0.000 0.457 515 R N 3.003 123.684 120.500 0.301 0.000 2.651 515 R HA 0.570 4.910 4.340 -0.000 0.000 0.278 515 R C -1.770 174.646 176.300 0.193 0.000 1.010 515 R CA -0.988 55.256 56.100 0.241 0.000 0.896 515 R CB 3.047 33.507 30.300 0.268 0.000 1.211 515 R HN 0.631 nan 8.270 nan 0.000 0.456 516 L N 1.412 122.727 121.223 0.154 0.000 2.333 516 L HA 0.427 4.767 4.340 -0.000 0.000 0.280 516 L C -0.637 176.297 176.870 0.107 0.000 1.004 516 L CA -0.383 54.529 54.840 0.120 0.000 0.820 516 L CB 2.163 44.277 42.059 0.092 0.000 1.247 516 L HN 0.613 nan 8.230 nan 0.000 0.416 517 S N 2.886 118.646 115.700 0.100 0.000 2.328 517 S HA 0.259 4.729 4.470 -0.000 0.000 0.204 517 S C 0.512 175.155 174.600 0.072 0.000 1.475 517 S CA -0.479 57.774 58.200 0.088 0.000 1.148 517 S CB 0.988 64.245 63.200 0.095 0.000 1.077 517 S HN 0.805 nan 8.310 nan 0.000 0.479 518 G N 2.300 111.137 108.800 0.063 0.000 3.213 518 G HA2 0.288 4.248 3.960 -0.000 0.000 0.263 518 G HA3 0.288 4.248 3.960 -0.000 0.000 0.263 518 G C 0.509 175.436 174.900 0.045 0.000 0.829 518 G CA -0.489 44.642 45.100 0.052 0.000 1.983 518 G HN 0.568 nan 8.290 nan 0.000 0.616 519 T N -1.616 112.966 114.554 0.047 0.000 3.377 519 T HA 0.660 5.010 4.350 -0.000 0.000 0.270 519 T C 0.719 175.442 174.700 0.038 0.000 1.586 519 T CA -0.027 62.097 62.100 0.039 0.000 1.487 519 T CB 1.289 70.182 68.868 0.041 0.000 0.994 519 T HN 0.468 nan 8.240 nan 0.000 0.689 520 G N 1.000 109.821 108.800 0.036 0.000 3.008 520 G HA2 0.586 4.546 3.960 -0.000 0.000 0.148 520 G HA3 0.586 4.546 3.960 -0.000 0.000 0.148 520 G C -1.020 173.899 174.900 0.031 0.000 1.184 520 G CA -0.317 44.804 45.100 0.034 0.000 1.087 520 G HN 0.893 nan 8.290 nan 0.000 0.602 521 S N -0.312 115.407 115.700 0.031 0.000 2.524 521 S HA 0.470 4.940 4.470 -0.000 0.000 0.227 521 S C 0.159 174.777 174.600 0.029 0.000 1.304 521 S CA 0.220 58.437 58.200 0.029 0.000 1.185 521 S CB 1.004 64.220 63.200 0.027 0.000 1.104 521 S HN 1.823 nan 8.310 nan 0.000 0.475 522 V N 0.252 120.184 119.914 0.030 0.000 4.112 522 V HA -0.170 3.950 4.120 -0.000 0.000 0.233 522 V C 0.851 176.965 176.094 0.034 0.000 0.458 522 V CA 1.401 63.719 62.300 0.030 0.000 0.909 522 V CB -1.914 29.925 31.823 0.027 0.000 0.963 522 V HN 1.359 nan 8.190 nan 0.000 1.260 523 G N -1.206 107.616 108.800 0.037 0.000 2.618 523 G HA2 0.809 4.769 3.960 -0.000 0.000 0.289 523 G HA3 0.809 4.769 3.960 -0.000 0.000 0.289 523 G C -0.415 174.514 174.900 0.048 0.000 1.493 523 G CA 0.470 45.595 45.100 0.042 0.000 1.133 523 G HN 1.037 nan 8.290 nan 0.000 0.578 524 A N 1.661 124.513 122.820 0.054 0.000 2.298 524 A HA 0.967 5.287 4.320 -0.000 0.000 0.302 524 A C 0.214 177.844 177.584 0.076 0.000 1.177 524 A CA -0.571 51.503 52.037 0.062 0.000 0.912 524 A CB 1.283 20.319 19.000 0.061 0.000 1.331 524 A HN 0.576 nan 8.150 nan 0.000 0.504 525 T N 0.665 115.270 114.554 0.085 0.000 2.824 525 T HA 0.551 4.901 4.350 -0.000 0.000 0.282 525 T C -0.667 174.106 174.700 0.122 0.000 0.993 525 T CA 0.063 62.224 62.100 0.103 0.000 0.967 525 T CB 0.631 69.552 68.868 0.089 0.000 0.960 525 T HN 0.396 nan 8.240 nan 0.000 0.441 526 I N 3.547 124.214 120.570 0.163 0.000 2.339 526 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 526 I C 0.211 176.444 176.117 0.194 0.000 0.994 526 I CA -0.713 60.696 61.300 0.182 0.000 1.191 526 I CB 1.199 39.304 38.000 0.175 0.000 1.343 526 I HN 0.319 nan 8.210 nan 0.000 0.458 527 R N 7.250 127.817 120.500 0.112 0.000 2.393 527 R HA 0.633 4.973 4.340 -0.000 0.000 0.315 527 R C -1.024 175.154 176.300 -0.203 0.000 0.952 527 R CA -0.666 55.404 56.100 -0.050 0.000 0.842 527 R CB 1.933 32.186 30.300 -0.079 0.000 1.163 527 R HN 0.534 nan 8.270 nan 0.000 0.450 528 I N 3.289 123.627 120.570 -0.386 0.000 2.354 528 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 528 I C -0.708 174.816 176.117 -0.987 0.000 0.989 528 I CA -0.877 59.956 61.300 -0.778 0.000 1.188 528 I CB 1.006 38.475 38.000 -0.885 0.000 1.342 528 I HN 0.443 nan 8.210 nan 0.000 0.457 529 Y N 5.798 125.617 120.300 -0.803 0.000 2.417 529 Y HA 0.437 4.987 4.550 -0.000 0.000 0.336 529 Y C -0.498 174.987 175.900 -0.692 0.000 0.961 529 Y CA -0.527 57.192 58.100 -0.634 0.000 1.215 529 Y CB 0.816 39.085 38.460 -0.318 0.000 1.120 529 Y HN 0.329 nan 8.280 nan 0.000 0.499 530 F N 2.169 121.950 119.950 -0.282 0.000 2.415 530 F HA 0.421 4.948 4.527 -0.000 0.000 0.348 530 F C 0.192 175.951 175.800 -0.068 0.000 1.119 530 F CA -1.045 56.843 58.000 -0.186 0.000 1.069 530 F CB 1.371 40.195 39.000 -0.293 0.000 1.124 530 F HN 0.385 nan 8.300 nan 0.000 0.472 531 E N 2.509 122.865 120.200 0.260 0.000 2.275 531 E HA 0.407 4.757 4.350 -0.000 0.000 0.270 531 E C -1.652 175.111 176.600 0.271 0.000 0.882 531 E CA -0.927 55.656 56.400 0.306 0.000 0.758 531 E CB 1.720 31.631 29.700 0.352 0.000 1.195 531 E HN 0.544 nan 8.360 nan 0.000 0.419 532 Q N 4.198 124.164 119.800 0.277 0.000 2.310 532 Q HA 0.340 4.680 4.340 -0.000 0.000 0.270 532 Q C -2.079 174.107 176.000 0.310 0.000 1.025 532 Q CA -0.622 55.314 55.803 0.221 0.000 0.772 532 Q CB 0.988 29.804 28.738 0.129 0.000 1.253 532 Q HN 0.493 nan 8.270 nan 0.000 0.450 533 F N 3.041 123.055 119.950 0.106 0.000 2.385 533 F HA 0.606 5.133 4.527 -0.000 0.000 0.336 533 F C -0.572 175.283 175.800 0.092 0.000 1.100 533 F CA -0.292 57.761 58.000 0.088 0.000 1.116 533 F CB 1.167 40.209 39.000 0.070 0.000 1.166 533 F HN 0.481 nan 8.300 nan 0.000 0.511 534 E N 4.651 124.262 120.200 -0.980 0.000 2.265 534 E HA 0.072 4.422 4.350 -0.000 0.000 0.262 534 E C -0.201 175.779 176.600 -1.033 0.000 0.889 534 E CA -0.345 55.635 56.400 -0.700 0.000 0.789 534 E CB 1.820 31.447 29.700 -0.122 0.000 1.221 534 E HN 0.724 nan 8.360 nan 0.000 0.414 535 Q N 1.941 121.290 119.800 -0.751 0.000 2.245 535 Q HA -0.147 4.193 4.340 -0.000 0.000 0.201 535 Q C 0.898 176.786 176.000 -0.187 0.000 0.955 535 Q CA 1.943 57.520 55.803 -0.378 0.000 0.870 535 Q CB 0.462 29.167 28.738 -0.056 0.000 0.945 535 Q HN 0.401 nan 8.270 nan 0.000 0.461 536 Q N -1.434 118.268 119.800 -0.163 0.000 2.471 536 Q HA 0.214 4.554 4.340 -0.000 0.000 0.259 536 Q C -0.038 175.906 176.000 -0.094 0.000 0.850 536 Q CA 0.223 55.968 55.803 -0.096 0.000 0.981 536 Q CB -0.000 28.701 28.738 -0.060 0.000 1.180 536 Q HN 0.167 nan 8.270 nan 0.000 0.571 537 Q N 1.854 121.600 119.800 -0.090 0.000 2.664 537 Q HA 0.234 4.574 4.340 -0.000 0.000 0.223 537 Q C 0.403 176.354 176.000 -0.081 0.000 1.298 537 Q CA -0.090 55.646 55.803 -0.111 0.000 0.965 537 Q CB -0.004 28.707 28.738 -0.043 0.000 1.510 537 Q HN 0.577 nan 8.270 nan 0.000 0.567 538 I N -1.601 118.897 120.570 -0.120 0.000 3.793 538 I HA -0.023 4.147 4.170 -0.000 0.000 0.315 538 I C 0.610 176.661 176.117 -0.111 0.000 1.275 538 I CA 0.206 61.407 61.300 -0.165 0.000 1.214 538 I CB 0.200 38.126 38.000 -0.123 0.000 1.018 538 I HN 0.307 nan 8.210 nan 0.000 0.439 539 Q N 0.453 120.189 119.800 -0.105 0.000 2.204 539 Q HA 0.256 4.596 4.340 -0.000 0.000 0.209 539 Q C -0.265 175.705 176.000 -0.049 0.000 0.861 539 Q CA -0.248 55.528 55.803 -0.046 0.000 0.971 539 Q CB 0.133 28.841 28.738 -0.049 0.000 1.095 539 Q HN 0.516 nan 8.270 nan 0.000 0.486 540 H N 1.403 120.503 119.070 0.050 0.000 2.607 540 H HA 0.141 4.697 4.556 -0.000 0.000 0.367 540 H C -0.228 175.049 175.328 -0.085 0.000 1.181 540 H CA 0.035 56.017 56.048 -0.110 0.000 1.402 540 H CB 0.818 30.340 29.762 -0.400 0.000 1.474 540 H HN 0.215 nan 8.280 nan 0.000 0.596 541 E N 0.575 120.806 120.200 0.051 0.000 2.283 541 E HA 0.057 4.407 4.350 -0.000 0.000 0.278 541 E C 0.454 177.008 176.600 -0.077 0.000 1.027 541 E CA -0.403 56.014 56.400 0.027 0.000 0.843 541 E CB 0.930 30.644 29.700 0.024 0.000 1.062 541 E HN 0.547 nan 8.360 nan 0.000 0.401 542 T N 3.744 118.302 114.554 0.007 0.000 2.592 542 T HA -0.320 4.030 4.350 -0.000 0.000 0.267 542 T C 1.667 176.310 174.700 -0.096 0.000 1.060 542 T CA 2.108 64.205 62.100 -0.005 0.000 1.167 542 T CB -0.396 68.546 68.868 0.125 0.000 0.863 542 T HN 0.692 nan 8.240 nan 0.000 0.431 543 A N 1.025 123.813 122.820 -0.054 0.000 1.884 543 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 543 A C 2.578 180.074 177.584 -0.148 0.000 1.197 543 A CA 2.670 54.663 52.037 -0.073 0.000 0.637 543 A CB -1.503 17.474 19.000 -0.038 0.000 0.827 543 A HN 0.536 nan 8.150 nan 0.000 0.450 544 T N 0.154 114.600 114.554 -0.181 0.000 2.652 544 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 544 T C 2.254 176.725 174.700 -0.382 0.000 1.039 544 T CA 2.092 64.037 62.100 -0.258 0.000 1.153 544 T CB -0.642 68.065 68.868 -0.269 0.000 0.863 544 T HN 0.678 nan 8.240 nan 0.000 0.428 545 A N 1.189 123.696 122.820 -0.520 0.000 1.883 545 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 545 A C 2.227 179.609 177.584 -0.337 0.000 1.186 545 A CA 1.415 53.083 52.037 -0.614 0.000 0.624 545 A CB -0.869 17.420 19.000 -1.185 0.000 0.822 545 A HN 0.521 nan 8.150 nan 0.000 0.444 546 L N -0.845 120.228 121.223 -0.250 0.000 2.478 546 L HA 0.004 4.344 4.340 -0.000 0.000 0.223 546 L C 2.833 179.558 176.870 -0.242 0.000 1.140 546 L CA 0.316 55.041 54.840 -0.191 0.000 0.842 546 L CB -0.649 41.308 42.059 -0.170 0.000 0.953 546 L HN 0.445 nan 8.230 nan 0.000 0.452 547 A N 1.534 124.222 122.820 -0.221 0.000 1.863 547 A HA -0.346 3.974 4.320 -0.000 0.000 0.218 547 A C 1.995 179.479 177.584 -0.167 0.000 1.233 547 A CA 2.701 54.626 52.037 -0.187 0.000 0.655 547 A CB -1.012 17.892 19.000 -0.160 0.000 0.839 547 A HN 0.544 nan 8.150 nan 0.000 0.454 548 N N -0.688 117.929 118.700 -0.138 0.000 2.000 548 N HA -0.182 4.558 4.740 -0.000 0.000 0.198 548 N C 1.855 177.330 175.510 -0.058 0.000 1.057 548 N CA 1.536 54.535 53.050 -0.085 0.000 0.858 548 N CB -0.330 38.109 38.487 -0.080 0.000 1.057 548 N HN 0.560 nan 8.380 nan 0.000 0.423 549 I N 1.305 121.839 120.570 -0.061 0.000 2.399 549 I HA -0.257 3.913 4.170 -0.000 0.000 0.254 549 I C 1.740 177.840 176.117 -0.028 0.000 1.146 549 I CA 1.248 62.570 61.300 0.038 0.000 1.412 549 I CB -0.017 38.024 38.000 0.067 0.000 1.076 549 I HN 0.250 nan 8.210 nan 0.000 0.432 550 I N 0.500 120.869 120.570 -0.335 0.000 2.353 550 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 550 I C 2.479 178.441 176.117 -0.259 0.000 1.119 550 I CA 0.975 61.816 61.300 -0.765 0.000 1.417 550 I CB -0.341 37.064 38.000 -0.991 0.000 1.078 550 I HN 0.182 nan 8.210 nan 0.000 0.421 551 K N 1.080 121.409 120.400 -0.117 0.000 2.057 551 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 551 K C 2.186 178.830 176.600 0.074 0.000 1.049 551 K CA 1.314 57.597 56.287 -0.007 0.000 0.931 551 K CB -0.043 32.457 32.500 -0.000 0.000 0.714 551 K HN 0.094 nan 8.250 nan 0.000 0.440 552 L N 0.718 122.004 121.223 0.106 0.000 1.994 552 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 552 L C 2.186 179.178 176.870 0.203 0.000 1.071 552 L CA 2.403 57.357 54.840 0.190 0.000 0.745 552 L CB -1.185 41.032 42.059 0.262 0.000 0.892 552 L HN 0.269 nan 8.230 nan 0.000 0.431 553 G N -0.494 108.451 108.800 0.242 0.000 2.450 553 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 553 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 553 G C 1.608 176.718 174.900 0.350 0.000 1.130 553 G CA 1.182 46.477 45.100 0.324 0.000 0.760 553 G HN 0.451 nan 8.290 nan 0.000 0.557 554 L N -0.303 121.088 121.223 0.281 0.000 2.095 554 L HA 0.033 4.373 4.340 -0.000 0.000 0.204 554 L C 2.871 179.855 176.870 0.190 0.000 1.080 554 L CA 0.997 55.988 54.840 0.251 0.000 0.759 554 L CB -0.319 41.862 42.059 0.204 0.000 0.914 554 L HN 0.271 nan 8.230 nan 0.000 0.439 555 E N 0.331 120.630 120.200 0.165 0.000 2.106 555 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 555 E C 2.257 178.956 176.600 0.164 0.000 0.984 555 E CA 1.054 57.541 56.400 0.145 0.000 0.806 555 E CB -0.017 29.767 29.700 0.141 0.000 0.750 555 E HN 0.453 nan 8.360 nan 0.000 0.458 556 I N 1.218 121.888 120.570 0.167 0.000 2.179 556 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 556 I C 2.636 178.839 176.117 0.143 0.000 1.088 556 I CA 1.436 62.818 61.300 0.135 0.000 1.357 556 I CB -0.335 37.654 38.000 -0.019 0.000 1.051 556 I HN 0.142 nan 8.210 nan 0.000 0.409 557 S N -0.849 114.903 115.700 0.087 0.000 2.446 557 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 557 S C 1.107 175.823 174.600 0.192 0.000 1.016 557 S CA 0.709 58.933 58.200 0.041 0.000 0.943 557 S CB -0.038 63.131 63.200 -0.053 0.000 0.786 557 S HN 0.488 nan 8.310 nan 0.000 0.508 558 D N 0.198 120.720 120.400 0.203 0.000 2.837 558 D HA -0.175 4.465 4.640 -0.000 0.000 0.230 558 D C 0.323 176.797 176.300 0.289 0.000 1.152 558 D CA 0.695 54.808 54.000 0.188 0.000 0.736 558 D CB -2.024 38.839 40.800 0.105 0.000 1.084 558 D HN 0.592 nan 8.370 nan 0.000 0.429 559 I N -0.482 120.204 120.570 0.193 0.000 2.315 559 I HA -0.321 3.849 4.170 -0.000 0.000 0.251 559 I C 2.213 178.364 176.117 0.057 0.000 1.125 559 I CA 1.891 63.247 61.300 0.094 0.000 1.392 559 I CB -0.149 37.788 38.000 -0.104 0.000 1.065 559 I HN 0.332 nan 8.210 nan 0.000 0.424 560 A N 0.739 123.590 122.820 0.052 0.000 1.883 560 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 560 A C 2.074 179.659 177.584 0.002 0.000 1.186 560 A CA 2.207 54.265 52.037 0.034 0.000 0.624 560 A CB -0.684 18.341 19.000 0.042 0.000 0.822 560 A HN 0.715 nan 8.150 nan 0.000 0.444 561 Q N -2.148 117.621 119.800 -0.052 0.000 2.398 561 Q HA 0.197 4.537 4.340 -0.000 0.000 0.204 561 Q C 1.357 177.239 176.000 -0.198 0.000 0.932 561 Q CA 1.108 56.817 55.803 -0.157 0.000 0.916 561 Q CB -0.645 27.934 28.738 -0.265 0.000 1.024 561 Q HN 0.530 nan 8.270 nan 0.000 0.504 562 F N 0.415 120.315 119.950 -0.082 0.000 2.367 562 F HA 0.078 4.605 4.527 -0.000 0.000 0.298 562 F C 1.598 177.369 175.800 -0.050 0.000 1.094 562 F CA 1.365 59.320 58.000 -0.074 0.000 1.409 562 F CB 0.327 39.275 39.000 -0.087 0.000 1.064 562 F HN 0.100 nan 8.300 nan 0.000 0.528 563 T N -2.193 112.435 114.554 0.124 0.000 3.018 563 T HA 0.285 4.635 4.350 -0.000 0.000 0.246 563 T C 1.719 176.450 174.700 0.051 0.000 1.026 563 T CA 0.777 62.920 62.100 0.072 0.000 1.081 563 T CB 0.378 69.267 68.868 0.035 0.000 0.970 563 T HN 0.329 nan 8.240 nan 0.000 0.475 564 G N 2.078 110.899 108.800 0.035 0.000 2.176 564 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.232 564 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.232 564 G C 0.062 174.990 174.900 0.047 0.000 0.986 564 G CA -0.597 44.519 45.100 0.027 0.000 0.643 564 G HN 0.337 nan 8.290 nan 0.000 0.522 565 R N 0.722 121.267 120.500 0.076 0.000 2.255 565 R HA 0.400 4.740 4.340 -0.000 0.000 0.326 565 R C 0.547 176.930 176.300 0.138 0.000 0.986 565 R CA -0.142 56.035 56.100 0.129 0.000 0.847 565 R CB 0.716 31.164 30.300 0.246 0.000 1.111 565 R HN 0.547 nan 8.270 nan 0.000 0.452 566 N N 0.117 118.881 118.700 0.105 0.000 2.251 566 N HA 0.059 4.799 4.740 -0.000 0.000 0.217 566 N C -0.585 174.987 175.510 0.104 0.000 1.124 566 N CA -0.157 52.950 53.050 0.095 0.000 0.843 566 N CB 0.663 39.178 38.487 0.048 0.000 1.024 566 N HN 0.339 nan 8.380 nan 0.000 0.501 567 E N -0.041 120.243 120.200 0.140 0.000 2.380 567 E HA 0.297 4.647 4.350 -0.000 0.000 0.281 567 E C -3.006 173.558 176.600 -0.061 0.000 0.999 567 E CA -1.326 55.087 56.400 0.023 0.000 0.800 567 E CB 2.319 31.982 29.700 -0.063 0.000 1.228 567 E HN 0.035 nan 8.360 nan 0.000 0.436 568 P HA 0.218 nan 4.420 nan 0.000 0.276 568 P C 0.352 177.333 177.300 -0.530 0.000 1.252 568 P CA -0.184 62.300 63.100 -1.027 0.000 0.802 568 P CB 0.914 31.868 31.700 -1.243 0.000 1.035 569 T N -0.942 113.343 114.554 -0.448 0.000 2.942 569 T HA 0.098 4.448 4.350 -0.000 0.000 0.265 569 T C 0.759 175.323 174.700 -0.227 0.000 1.062 569 T CA 0.847 62.807 62.100 -0.233 0.000 1.139 569 T CB -0.054 68.733 68.868 -0.135 0.000 0.883 569 T HN 0.252 nan 8.240 nan 0.000 0.468 570 V N 1.046 120.799 119.914 -0.269 0.000 2.932 570 V HA 0.480 4.600 4.120 -0.000 0.000 0.307 570 V C -1.180 174.792 176.094 -0.205 0.000 1.147 570 V CA -1.066 61.113 62.300 -0.201 0.000 0.951 570 V CB 2.609 34.355 31.823 -0.128 0.000 1.031 570 V HN 0.206 nan 8.190 nan 0.000 0.426 571 I N 2.934 123.412 120.570 -0.153 0.000 2.418 571 I HA 0.646 4.816 4.170 -0.000 0.000 0.287 571 I C -0.009 176.119 176.117 0.019 0.000 1.008 571 I CA 0.005 61.279 61.300 -0.043 0.000 1.104 571 I CB 2.237 40.176 38.000 -0.101 0.000 1.264 571 I HN 0.648 nan 8.210 nan 0.000 0.438 572 T N 0.000 114.599 114.554 0.075 0.000 3.816 572 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 572 T CA 0.000 62.151 62.100 0.086 0.000 1.349 572 T CB 0.000 68.921 68.868 0.089 0.000 0.612 572 T HN 0.000 nan 8.240 nan 0.000 0.658