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 3cch_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRWEP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.946 3.960 -0.024 0.000 0.244 1 G C 0.000 174.748 174.900 -0.254 0.000 0.946 1 G CA 0.000 45.020 45.100 -0.133 0.000 0.502 2 P HA 0.543 nan 4.420 nan 0.000 0.279 2 P C -1.054 175.954 177.300 -0.486 0.000 1.282 2 P CA -0.009 62.953 63.100 -0.231 0.000 0.788 2 P CB 0.965 32.612 31.700 -0.089 0.000 1.139 3 H N -2.042 116.987 119.070 -0.068 0.000 2.946 3 H HA 0.645 5.186 4.556 -0.024 0.000 0.365 3 H C -0.521 174.763 175.328 -0.073 0.000 1.197 3 H CA -0.462 55.520 56.048 -0.112 0.000 1.131 3 H CB 1.916 31.532 29.762 -0.243 0.000 1.849 3 H HN 0.467 nan 8.280 nan 0.000 0.555 4 S N 0.971 116.718 115.700 0.079 0.000 2.570 4 S HA 0.595 5.051 4.470 -0.024 0.000 0.270 4 S C -1.128 173.504 174.600 0.054 0.000 1.149 4 S CA -1.014 57.220 58.200 0.057 0.000 0.837 4 S CB 2.030 65.254 63.200 0.040 0.000 1.124 4 S HN 0.642 nan 8.310 nan 0.000 0.465 5 M N 1.745 121.400 119.600 0.093 0.000 2.393 5 M HA 0.688 5.154 4.480 -0.024 0.000 0.299 5 M C -1.733 174.685 176.300 0.197 0.000 1.103 5 M CA -0.294 55.089 55.300 0.137 0.000 0.910 5 M CB 1.692 34.412 32.600 0.199 0.000 1.659 5 M HN 0.788 nan 8.290 nan 0.000 0.445 6 R N 3.054 123.671 120.500 0.194 0.000 2.771 6 R HA 0.472 4.797 4.340 -0.024 0.000 0.274 6 R C -2.129 174.306 176.300 0.226 0.000 0.987 6 R CA -0.626 55.632 56.100 0.262 0.000 0.908 6 R CB 2.065 32.449 30.300 0.140 0.000 1.213 6 R HN 0.780 nan 8.270 nan 0.000 0.468 7 Y N 1.071 121.601 120.300 0.383 0.000 2.350 7 Y HA 0.453 4.988 4.550 -0.026 0.000 0.338 7 Y C -0.307 175.928 175.900 0.558 0.000 0.961 7 Y CA -0.376 57.937 58.100 0.355 0.000 1.100 7 Y CB 1.806 40.422 38.460 0.260 0.000 1.179 7 Y HN 0.394 nan 8.280 nan 0.000 0.454 8 F N 3.100 123.217 119.950 0.278 0.000 2.402 8 F HA 0.409 4.920 4.527 -0.026 0.000 0.355 8 F C -0.064 175.800 175.800 0.106 0.000 1.123 8 F CA -0.796 57.322 58.000 0.197 0.000 1.021 8 F CB 1.257 40.400 39.000 0.240 0.000 1.160 8 F HN 0.419 nan 8.300 nan 0.000 0.451 9 E N 1.853 122.177 120.200 0.206 0.000 2.212 9 E HA 0.535 4.870 4.350 -0.024 0.000 0.268 9 E C -1.075 175.489 176.600 -0.061 0.000 0.902 9 E CA -0.743 55.636 56.400 -0.035 0.000 0.779 9 E CB 2.588 32.291 29.700 0.004 0.000 1.172 9 E HN 0.386 nan 8.360 nan 0.000 0.409 10 T N 0.903 115.287 114.554 -0.282 0.000 2.952 10 T HA 0.673 5.008 4.350 -0.024 0.000 0.305 10 T C -1.284 173.331 174.700 -0.141 0.000 1.064 10 T CA -0.780 61.272 62.100 -0.081 0.000 1.008 10 T CB 1.597 70.449 68.868 -0.027 0.000 1.078 10 T HN 0.471 nan 8.240 nan 0.000 0.459 11 A N 2.202 125.114 122.820 0.155 0.000 2.343 11 A HA 0.809 5.115 4.320 -0.024 0.000 0.308 11 A C -0.933 176.788 177.584 0.230 0.000 1.092 11 A CA -0.661 51.523 52.037 0.244 0.000 0.751 11 A CB 1.183 20.495 19.000 0.521 0.000 1.203 11 A HN 0.674 nan 8.150 nan 0.000 0.452 12 V N 2.617 122.624 119.914 0.156 0.000 2.444 12 V HA 0.586 4.691 4.120 -0.024 0.000 0.294 12 V C 0.321 176.481 176.094 0.111 0.000 1.022 12 V CA -0.325 62.045 62.300 0.116 0.000 0.850 12 V CB 1.738 33.597 31.823 0.061 0.000 0.992 12 V HN 1.063 nan 8.190 nan 0.000 0.426 13 S N 6.057 121.826 115.700 0.116 0.000 2.462 13 S HA 0.818 5.274 4.470 -0.024 0.000 0.294 13 S C -0.516 174.103 174.600 0.032 0.000 1.144 13 S CA -0.823 57.437 58.200 0.100 0.000 1.088 13 S CB 1.363 64.658 63.200 0.158 0.000 1.009 13 S HN 0.700 nan 8.310 nan 0.000 0.484 14 R N 1.687 122.199 120.500 0.019 0.000 2.795 14 R HA 0.607 4.933 4.340 -0.024 0.000 0.275 14 R C -2.929 173.366 176.300 -0.008 0.000 0.981 14 R CA -2.152 53.938 56.100 -0.018 0.000 0.917 14 R CB 1.332 31.621 30.300 -0.018 0.000 1.202 14 R HN 0.463 nan 8.270 nan 0.000 0.469 15 P HA 0.281 nan 4.420 nan 0.000 0.268 15 P C -0.369 176.930 177.300 -0.001 0.000 1.204 15 P CA 0.009 63.103 63.100 -0.009 0.000 0.768 15 P CB 0.956 32.644 31.700 -0.021 0.000 0.842 16 G N 0.936 109.740 108.800 0.007 0.000 2.356 16 G HA2 -0.013 3.932 3.960 -0.024 0.000 0.288 16 G HA3 -0.013 3.932 3.960 -0.024 0.000 0.288 16 G C -0.680 174.226 174.900 0.011 0.000 1.302 16 G CA -0.850 44.254 45.100 0.007 0.000 0.887 16 G HN 0.503 nan 8.290 nan 0.000 0.521 17 L N 0.613 121.842 121.223 0.009 0.000 2.660 17 L HA 0.211 4.537 4.340 -0.024 0.000 0.238 17 L C 0.722 177.600 176.870 0.014 0.000 1.161 17 L CA 0.164 55.010 54.840 0.010 0.000 0.937 17 L CB -0.351 41.712 42.059 0.007 0.000 1.122 17 L HN 0.426 nan 8.230 nan 0.000 0.435 18 E N 0.913 121.123 120.200 0.016 0.000 2.392 18 E HA 0.072 4.407 4.350 -0.024 0.000 0.259 18 E C -0.142 176.476 176.600 0.031 0.000 1.108 18 E CA 0.111 56.523 56.400 0.021 0.000 0.916 18 E CB 0.823 30.535 29.700 0.019 0.000 0.989 18 E HN 0.098 nan 8.360 nan 0.000 0.432 19 E N 1.749 121.971 120.200 0.036 0.000 2.242 19 E HA 0.358 4.694 4.350 -0.024 0.000 0.275 19 E C -2.128 174.513 176.600 0.068 0.000 1.002 19 E CA -2.055 54.376 56.400 0.051 0.000 0.841 19 E CB 0.751 30.482 29.700 0.051 0.000 1.109 19 E HN 0.179 nan 8.360 nan 0.000 0.394 20 P HA 0.134 nan 4.420 nan 0.000 0.271 20 P C -0.272 177.106 177.300 0.130 0.000 1.218 20 P CA -0.154 63.016 63.100 0.117 0.000 0.780 20 P CB 0.575 32.370 31.700 0.158 0.000 0.901 21 R N 2.563 123.131 120.500 0.113 0.000 2.298 21 R HA 0.222 4.547 4.340 -0.024 0.000 0.310 21 R C -1.150 175.240 176.300 0.150 0.000 1.068 21 R CA -0.355 55.810 56.100 0.109 0.000 0.957 21 R CB -0.041 30.291 30.300 0.054 0.000 1.003 21 R HN 0.498 nan 8.270 nan 0.000 0.454 22 Y N 5.909 126.243 120.300 0.056 0.000 2.328 22 Y HA 0.463 4.997 4.550 -0.027 0.000 0.337 22 Y C -1.131 174.814 175.900 0.075 0.000 0.966 22 Y CA -0.805 57.307 58.100 0.021 0.000 1.136 22 Y CB 0.891 39.357 38.460 0.011 0.000 1.170 22 Y HN 0.482 nan 8.280 nan 0.000 0.470 23 I N 5.291 125.492 120.570 -0.615 0.000 2.466 23 I HA 0.361 4.517 4.170 -0.024 0.000 0.289 23 I C -0.768 174.997 176.117 -0.588 0.000 1.026 23 I CA -0.687 60.376 61.300 -0.394 0.000 1.078 23 I CB 2.046 39.940 38.000 -0.178 0.000 1.249 23 I HN 0.559 nan 8.210 nan 0.000 0.429 24 S N 5.726 121.219 115.700 -0.346 0.000 2.561 24 S HA 0.742 5.198 4.470 -0.024 0.000 0.303 24 S C -1.021 173.596 174.600 0.028 0.000 1.110 24 S CA -0.464 57.634 58.200 -0.170 0.000 1.034 24 S CB 1.294 64.441 63.200 -0.089 0.000 1.010 24 S HN 0.305 nan 8.310 nan 0.000 0.482 25 V N 4.093 124.034 119.914 0.046 0.000 2.487 25 V HA 0.732 4.838 4.120 -0.024 0.000 0.298 25 V C 0.863 176.724 176.094 -0.388 0.000 1.028 25 V CA -0.623 61.578 62.300 -0.165 0.000 0.860 25 V CB 1.526 33.214 31.823 -0.226 0.000 0.991 25 V HN 0.961 nan 8.190 nan 0.000 0.427 26 G N 2.926 111.315 108.800 -0.685 0.000 2.389 26 G HA2 0.640 4.586 3.960 -0.024 0.000 0.317 26 G HA3 0.640 4.586 3.960 -0.024 0.000 0.317 26 G C -1.577 172.916 174.900 -0.678 0.000 1.137 26 G CA -0.276 44.219 45.100 -1.009 0.000 0.870 26 G HN 0.537 nan 8.290 nan 0.000 0.496 27 Y N 0.211 120.515 120.300 0.007 0.000 2.421 27 Y HA 0.481 5.017 4.550 -0.023 0.000 0.339 27 Y C -0.217 175.702 175.900 0.032 0.000 0.996 27 Y CA -0.852 57.307 58.100 0.099 0.000 1.046 27 Y CB 2.841 41.195 38.460 -0.177 0.000 1.226 27 Y HN 0.377 nan 8.280 nan 0.000 0.445 28 V N 2.890 122.868 119.914 0.108 0.000 2.540 28 V HA 0.246 4.352 4.120 -0.024 0.000 0.302 28 V C -0.644 175.497 176.094 0.079 0.000 1.035 28 V CA -1.124 61.141 62.300 -0.059 0.000 0.873 28 V CB 1.611 33.261 31.823 -0.287 0.000 0.992 28 V HN 0.879 nan 8.190 nan 0.000 0.428 29 D N 4.545 124.980 120.400 0.058 0.000 2.706 29 D HA -0.208 4.418 4.640 -0.024 0.000 0.230 29 D C 0.866 177.212 176.300 0.077 0.000 1.184 29 D CA 1.249 55.289 54.000 0.068 0.000 0.628 29 D CB -0.846 40.013 40.800 0.099 0.000 1.019 29 D HN 0.825 nan 8.370 nan 0.000 0.415 30 N N -2.484 116.245 118.700 0.049 0.000 2.828 30 N HA -0.261 4.465 4.740 -0.024 0.000 0.248 30 N C 0.096 175.703 175.510 0.162 0.000 1.044 30 N CA 1.426 54.471 53.050 -0.008 0.000 0.851 30 N CB -0.674 37.769 38.487 -0.073 0.000 1.136 30 N HN 0.465 nan 8.380 nan 0.000 0.572 31 K N 2.114 122.695 120.400 0.302 0.000 2.358 31 K HA 0.293 4.598 4.320 -0.024 0.000 0.260 31 K C -0.375 176.454 176.600 0.381 0.000 0.956 31 K CA -0.551 55.949 56.287 0.355 0.000 0.834 31 K CB 1.090 33.789 32.500 0.332 0.000 1.102 31 K HN 0.166 nan 8.250 nan 0.000 0.431 32 E N 4.304 124.684 120.200 0.299 0.000 2.493 32 E HA -0.059 4.276 4.350 -0.024 0.000 0.255 32 E C -0.295 176.298 176.600 -0.011 0.000 0.999 32 E CA 0.205 56.554 56.400 -0.085 0.000 0.934 32 E CB 0.218 29.826 29.700 -0.155 0.000 0.940 32 E HN 0.660 nan 8.360 nan 0.000 0.473 33 F N 4.228 123.997 119.950 -0.301 0.000 2.778 33 F HA 0.247 4.762 4.527 -0.020 0.000 0.314 33 F C -0.422 175.202 175.800 -0.293 0.000 1.073 33 F CA -0.004 57.801 58.000 -0.325 0.000 1.218 33 F CB 0.261 39.051 39.000 -0.349 0.000 1.037 33 F HN 0.169 nan 8.300 nan 0.000 0.594 34 V N -0.395 118.962 119.914 -0.928 0.000 3.188 34 V HA 0.768 4.873 4.120 -0.024 0.000 0.305 34 V C -1.110 174.845 176.094 -0.232 0.000 1.232 34 V CA -1.123 60.865 62.300 -0.521 0.000 1.043 34 V CB 1.941 33.391 31.823 -0.622 0.000 1.068 34 V HN 0.522 nan 8.190 nan 0.000 0.439 35 R N 1.873 122.427 120.500 0.091 0.000 2.604 35 R HA 0.674 5.000 4.340 -0.024 0.000 0.261 35 R C -2.683 173.626 176.300 0.015 0.000 1.080 35 R CA -0.506 55.620 56.100 0.043 0.000 0.917 35 R CB 2.221 32.465 30.300 -0.093 0.000 1.252 35 R HN 1.053 nan 8.270 nan 0.000 0.456 36 F N 3.655 123.387 119.950 -0.363 0.000 2.557 36 F HA 0.499 5.019 4.527 -0.012 0.000 0.316 36 F C -1.689 173.930 175.800 -0.301 0.000 1.141 36 F CA -0.773 56.930 58.000 -0.494 0.000 0.922 36 F CB 1.943 40.295 39.000 -1.081 0.000 1.194 36 F HN 0.515 nan 8.300 nan 0.000 0.443 37 D N 2.869 122.899 120.400 -0.616 0.000 2.757 37 D HA 0.201 4.826 4.640 -0.024 0.000 0.249 37 D C 0.246 176.236 176.300 -0.516 0.000 1.168 37 D CA -0.098 53.690 54.000 -0.353 0.000 0.870 37 D CB 2.354 43.015 40.800 -0.232 0.000 1.411 37 D HN 0.544 nan 8.370 nan 0.000 0.525 38 S N 2.175 117.780 115.700 -0.159 0.000 2.607 38 S HA -0.030 4.425 4.470 -0.024 0.000 0.224 38 S C 0.537 175.084 174.600 -0.088 0.000 0.969 38 S CA 0.260 58.420 58.200 -0.066 0.000 0.927 38 S CB 0.120 63.461 63.200 0.235 0.000 0.772 38 S HN 0.314 nan 8.310 nan 0.000 0.533 39 D N 1.911 122.246 120.400 -0.108 0.000 2.427 39 D HA 0.495 5.121 4.640 -0.024 0.000 0.224 39 D C 0.209 176.440 176.300 -0.114 0.000 1.157 39 D CA -0.002 53.949 54.000 -0.082 0.000 0.828 39 D CB 0.676 41.443 40.800 -0.055 0.000 0.974 39 D HN 0.553 nan 8.370 nan 0.000 0.498 40 A N 0.956 123.671 122.820 -0.176 0.000 2.310 40 A HA 0.305 4.611 4.320 -0.024 0.000 0.299 40 A C 1.522 179.025 177.584 -0.135 0.000 1.147 40 A CA -0.577 51.354 52.037 -0.177 0.000 0.818 40 A CB 0.773 19.616 19.000 -0.261 0.000 1.096 40 A HN 0.101 nan 8.150 nan 0.000 0.495 41 E N 2.124 122.260 120.200 -0.107 0.000 2.237 41 E HA -0.296 4.040 4.350 -0.024 0.000 0.249 41 E C 0.168 176.714 176.600 -0.089 0.000 1.035 41 E CA 2.109 58.458 56.400 -0.086 0.000 0.992 41 E CB -0.481 29.169 29.700 -0.083 0.000 0.899 41 E HN 0.624 nan 8.360 nan 0.000 0.525 42 N N 2.214 120.851 118.700 -0.105 0.000 2.816 42 N HA 0.234 4.959 4.740 -0.024 0.000 0.236 42 N C -2.745 172.678 175.510 -0.145 0.000 1.076 42 N CA -2.205 50.788 53.050 -0.096 0.000 0.902 42 N CB 0.957 39.400 38.487 -0.074 0.000 1.149 42 N HN -0.115 nan 8.380 nan 0.000 0.506 43 P HA -0.014 nan 4.420 nan 0.000 0.253 43 P C -0.647 176.498 177.300 -0.258 0.000 1.170 43 P CA 0.580 63.468 63.100 -0.354 0.000 0.806 43 P CB 0.043 31.607 31.700 -0.226 0.000 0.775 44 R N 2.040 122.334 120.500 -0.343 0.000 2.712 44 R HA 0.377 4.703 4.340 -0.024 0.000 0.272 44 R C -1.480 174.863 176.300 0.070 0.000 1.032 44 R CA -0.931 55.179 56.100 0.017 0.000 0.874 44 R CB 0.454 30.789 30.300 0.058 0.000 1.256 44 R HN -0.017 nan 8.270 nan 0.000 0.468 45 Y N 1.802 122.303 120.300 0.334 0.000 2.537 45 Y HA 0.177 4.716 4.550 -0.018 0.000 0.339 45 Y C 0.007 175.987 175.900 0.132 0.000 1.066 45 Y CA 0.512 58.810 58.100 0.329 0.000 1.357 45 Y CB 0.850 39.582 38.460 0.454 0.000 1.175 45 Y HN 0.354 nan 8.280 nan 0.000 0.525 46 E N 6.550 126.827 120.200 0.128 0.000 2.191 46 E HA 0.303 4.639 4.350 -0.024 0.000 0.278 46 E C -2.535 173.987 176.600 -0.131 0.000 0.972 46 E CA -2.322 53.970 56.400 -0.181 0.000 0.804 46 E CB 1.076 30.672 29.700 -0.173 0.000 1.110 46 E HN 0.328 nan 8.360 nan 0.000 0.394 47 P HA 0.098 nan 4.420 nan 0.000 0.269 47 P C 0.235 177.438 177.300 -0.161 0.000 1.215 47 P CA -0.085 62.944 63.100 -0.118 0.000 0.780 47 P CB 0.967 32.575 31.700 -0.153 0.000 0.898 48 R N 0.108 120.498 120.500 -0.183 0.000 2.568 48 R HA 0.364 4.689 4.340 -0.024 0.000 0.254 48 R C 0.422 176.620 176.300 -0.171 0.000 0.925 48 R CA -0.051 55.950 56.100 -0.165 0.000 1.025 48 R CB 0.131 30.333 30.300 -0.163 0.000 1.428 48 R HN 0.510 nan 8.270 nan 0.000 0.573 49 A N 2.008 124.655 122.820 -0.288 0.000 2.337 49 A HA 0.614 4.919 4.320 -0.024 0.000 0.329 49 A C -1.958 175.382 177.584 -0.407 0.000 1.146 49 A CA -1.475 50.337 52.037 -0.374 0.000 0.800 49 A CB 1.470 20.074 19.000 -0.661 0.000 1.220 49 A HN -0.184 nan 8.150 nan 0.000 0.472 50 P HA -0.170 nan 4.420 nan 0.000 0.216 50 P C 1.310 178.591 177.300 -0.032 0.000 1.150 50 P CA 1.618 64.678 63.100 -0.067 0.000 0.843 50 P CB -0.080 31.647 31.700 0.044 0.000 0.787 51 W N -2.229 119.112 121.300 0.069 0.000 2.721 51 W HA 0.050 4.698 4.660 -0.020 0.000 0.245 51 W C 0.835 177.414 176.519 0.100 0.000 1.276 51 W CA 0.452 57.842 57.345 0.076 0.000 1.342 51 W CB -1.516 27.984 29.460 0.066 0.000 1.135 51 W HN -0.045 nan 8.180 nan 0.000 0.654 52 M N 1.403 120.840 119.600 -0.272 0.000 2.618 52 M HA -0.035 4.430 4.480 -0.024 0.000 0.240 52 M C 1.570 177.957 176.300 0.144 0.000 1.123 52 M CA 0.825 56.059 55.300 -0.109 0.000 1.060 52 M CB -0.489 31.960 32.600 -0.253 0.000 1.535 52 M HN -0.030 nan 8.290 nan 0.000 0.507 53 E N 0.543 120.806 120.200 0.104 0.000 2.110 53 E HA -0.191 4.144 4.350 -0.024 0.000 0.193 53 E C 1.732 178.445 176.600 0.187 0.000 0.988 53 E CA 0.909 57.392 56.400 0.137 0.000 0.804 53 E CB -0.402 29.342 29.700 0.073 0.000 0.745 53 E HN 0.584 nan 8.360 nan 0.000 0.458 54 Q N 0.573 120.475 119.800 0.170 0.000 2.197 54 Q HA -0.183 4.143 4.340 -0.024 0.000 0.211 54 Q C 0.413 176.499 176.000 0.142 0.000 0.993 54 Q CA 1.000 56.897 55.803 0.158 0.000 0.883 54 Q CB -0.130 28.717 28.738 0.181 0.000 0.916 54 Q HN 0.141 nan 8.270 nan 0.000 0.418 55 E N -0.095 120.173 120.200 0.113 0.000 2.344 55 E HA 0.174 4.510 4.350 -0.024 0.000 0.270 55 E C -0.193 176.533 176.600 0.210 0.000 1.021 55 E CA 0.130 56.524 56.400 -0.009 0.000 0.887 55 E CB 0.883 30.252 29.700 -0.551 0.000 0.997 55 E HN 0.264 nan 8.360 nan 0.000 0.429 56 G N 3.731 112.639 108.800 0.180 0.000 2.588 56 G HA2 0.180 4.126 3.960 -0.024 0.000 0.281 56 G HA3 0.180 4.126 3.960 -0.024 0.000 0.281 56 G C -1.640 173.494 174.900 0.389 0.000 1.236 56 G CA -0.977 44.281 45.100 0.263 0.000 0.969 56 G HN 0.479 nan 8.290 nan 0.000 0.504 57 P HA -0.004 nan 4.420 nan 0.000 0.221 57 P C 1.387 178.889 177.300 0.337 0.000 1.150 57 P CA 0.902 64.267 63.100 0.442 0.000 0.800 57 P CB 0.324 32.173 31.700 0.249 0.000 0.787 58 E N -1.298 119.037 120.200 0.224 0.000 2.051 58 E HA -0.238 4.097 4.350 -0.024 0.000 0.192 58 E C 1.897 178.562 176.600 0.108 0.000 0.991 58 E CA 0.869 57.361 56.400 0.153 0.000 0.799 58 E CB -0.525 29.254 29.700 0.132 0.000 0.748 58 E HN 0.184 nan 8.360 nan 0.000 0.449 59 Y N -0.220 120.031 120.300 -0.083 0.000 2.081 59 Y HA -0.297 4.238 4.550 -0.025 0.000 0.280 59 Y C 1.663 177.365 175.900 -0.331 0.000 1.163 59 Y CA 2.318 60.237 58.100 -0.302 0.000 1.135 59 Y CB -0.547 37.591 38.460 -0.537 0.000 0.970 59 Y HN 0.149 nan 8.280 nan 0.000 0.498 60 W N 0.740 122.170 121.300 0.215 0.000 2.402 60 W HA -0.121 4.526 4.660 -0.021 0.000 0.286 60 W C 2.297 178.853 176.519 0.062 0.000 1.221 60 W CA 0.845 58.271 57.345 0.136 0.000 1.257 60 W CB -0.291 29.278 29.460 0.182 0.000 1.120 60 W HN 0.045 nan 8.180 nan 0.000 0.551 61 E N 0.830 121.168 120.200 0.229 0.000 2.023 61 E HA -0.195 4.141 4.350 -0.024 0.000 0.196 61 E C 2.026 178.654 176.600 0.047 0.000 1.003 61 E CA 1.385 57.866 56.400 0.135 0.000 0.809 61 E CB -0.607 29.157 29.700 0.106 0.000 0.755 61 E HN 0.186 nan 8.360 nan 0.000 0.449 62 R N 0.997 121.468 120.500 -0.049 0.000 2.094 62 R HA -0.135 4.190 4.340 -0.024 0.000 0.239 62 R C 2.279 178.477 176.300 -0.170 0.000 1.137 62 R CA 1.406 57.428 56.100 -0.130 0.000 0.943 62 R CB -0.391 29.774 30.300 -0.226 0.000 0.850 62 R HN 0.181 nan 8.270 nan 0.000 0.433 63 E N -0.656 119.376 120.200 -0.281 0.000 2.072 63 E HA -0.147 4.189 4.350 -0.024 0.000 0.191 63 E C 2.025 178.714 176.600 0.149 0.000 0.985 63 E CA 1.798 58.028 56.400 -0.283 0.000 0.801 63 E CB -0.604 28.688 29.700 -0.680 0.000 0.750 63 E HN 0.440 nan 8.360 nan 0.000 0.452 64 T N -0.230 114.497 114.554 0.289 0.000 2.867 64 T HA -0.162 4.174 4.350 -0.024 0.000 0.268 64 T C 1.872 176.647 174.700 0.125 0.000 1.057 64 T CA 1.393 63.697 62.100 0.340 0.000 1.136 64 T CB 0.153 69.261 68.868 0.401 0.000 0.874 64 T HN -0.114 nan 8.240 nan 0.000 0.466 65 Q N 1.271 121.112 119.800 0.069 0.000 2.016 65 Q HA 0.055 4.381 4.340 -0.024 0.000 0.200 65 Q C 2.314 178.289 176.000 -0.042 0.000 0.978 65 Q CA 1.790 57.602 55.803 0.015 0.000 0.833 65 Q CB -0.463 28.280 28.738 0.008 0.000 0.895 65 Q HN 0.592 nan 8.270 nan 0.000 0.427 66 K N -0.708 119.653 120.400 -0.066 0.000 2.089 66 K HA -0.230 4.076 4.320 -0.024 0.000 0.210 66 K C 1.821 178.337 176.600 -0.139 0.000 1.048 66 K CA 1.417 57.640 56.287 -0.107 0.000 0.926 66 K CB -0.287 32.121 32.500 -0.154 0.000 0.714 66 K HN 0.266 nan 8.250 nan 0.000 0.448 67 A N 1.468 124.193 122.820 -0.158 0.000 1.902 67 A HA -0.177 4.129 4.320 -0.024 0.000 0.217 67 A C 1.854 179.120 177.584 -0.530 0.000 1.181 67 A CA 1.538 53.304 52.037 -0.452 0.000 0.623 67 A CB -0.303 18.081 19.000 -1.027 0.000 0.818 67 A HN 0.225 nan 8.150 nan 0.000 0.443 68 K N -0.621 119.604 120.400 -0.293 0.000 2.097 68 K HA -0.104 4.202 4.320 -0.024 0.000 0.206 68 K C 2.128 178.634 176.600 -0.156 0.000 1.049 68 K CA 1.202 57.387 56.287 -0.168 0.000 0.933 68 K CB -0.700 31.783 32.500 -0.029 0.000 0.717 68 K HN 0.477 nan 8.250 nan 0.000 0.442 69 G N 1.673 110.398 108.800 -0.125 0.000 2.421 69 G HA2 -0.251 3.695 3.960 -0.024 0.000 0.216 69 G HA3 -0.251 3.695 3.960 -0.024 0.000 0.216 69 G C 1.517 176.389 174.900 -0.048 0.000 1.171 69 G CA 0.304 45.367 45.100 -0.062 0.000 0.775 69 G HN 0.205 nan 8.290 nan 0.000 0.543 70 Q N 0.220 119.929 119.800 -0.152 0.000 2.096 70 Q HA -0.131 4.194 4.340 -0.024 0.000 0.204 70 Q C 2.354 178.239 176.000 -0.192 0.000 0.982 70 Q CA 1.579 57.323 55.803 -0.099 0.000 0.850 70 Q CB -0.463 28.159 28.738 -0.193 0.000 0.901 70 Q HN 0.758 nan 8.270 nan 0.000 0.422 71 E N 0.060 119.849 120.200 -0.687 0.000 2.070 71 E HA -0.246 4.090 4.350 -0.024 0.000 0.197 71 E C 1.948 178.512 176.600 -0.060 0.000 1.004 71 E CA 1.165 57.215 56.400 -0.583 0.000 0.805 71 E CB 0.245 29.690 29.700 -0.426 0.000 0.744 71 E HN 0.196 nan 8.360 nan 0.000 0.451 72 Q N -0.158 119.641 119.800 -0.002 0.000 1.993 72 Q HA -0.200 4.126 4.340 -0.024 0.000 0.202 72 Q C 1.744 177.831 176.000 0.145 0.000 0.984 72 Q CA 1.727 57.570 55.803 0.068 0.000 0.837 72 Q CB -1.005 27.761 28.738 0.045 0.000 0.902 72 Q HN 0.509 nan 8.270 nan 0.000 0.423 73 W N 0.355 121.672 121.300 0.028 0.000 2.290 73 W HA -0.279 4.365 4.660 -0.027 0.000 0.318 73 W C 1.870 178.432 176.519 0.072 0.000 1.248 73 W CA 1.762 59.136 57.345 0.049 0.000 1.263 73 W CB -0.479 29.027 29.460 0.076 0.000 1.147 73 W HN 0.122 nan 8.180 nan 0.000 0.494 74 F N -0.211 119.977 119.950 0.397 0.000 2.293 74 F HA -0.067 4.447 4.527 -0.020 0.000 0.300 74 F C 2.669 178.529 175.800 0.099 0.000 1.086 74 F CA 1.972 60.179 58.000 0.346 0.000 1.375 74 F CB -0.823 38.432 39.000 0.425 0.000 1.045 74 F HN -0.171 nan 8.300 nan 0.000 0.516 75 R N 0.015 120.642 120.500 0.212 0.000 2.062 75 R HA -0.090 4.235 4.340 -0.024 0.000 0.229 75 R C 2.123 178.405 176.300 -0.031 0.000 1.128 75 R CA 1.400 57.559 56.100 0.098 0.000 0.960 75 R CB -0.466 29.882 30.300 0.080 0.000 0.855 75 R HN 0.126 nan 8.270 nan 0.000 0.432 76 V N 0.612 120.460 119.914 -0.110 0.000 2.261 76 V HA -0.246 3.859 4.120 -0.024 0.000 0.246 76 V C 2.286 178.182 176.094 -0.330 0.000 1.047 76 V CA 2.153 64.325 62.300 -0.214 0.000 1.015 76 V CB -0.549 31.117 31.823 -0.261 0.000 0.642 76 V HN 0.378 nan 8.190 nan 0.000 0.446 77 S N 0.150 115.547 115.700 -0.505 0.000 2.372 77 S HA -0.241 4.215 4.470 -0.024 0.000 0.227 77 S C 1.915 176.274 174.600 -0.402 0.000 1.044 77 S CA 1.733 59.575 58.200 -0.597 0.000 1.050 77 S CB -0.551 62.113 63.200 -0.894 0.000 0.901 77 S HN 0.342 nan 8.310 nan 0.000 0.447 78 L N 1.486 122.580 121.223 -0.215 0.000 2.127 78 L HA -0.028 4.298 4.340 -0.024 0.000 0.211 78 L C 2.332 179.098 176.870 -0.173 0.000 1.089 78 L CA 1.603 56.380 54.840 -0.105 0.000 0.757 78 L CB -0.821 41.281 42.059 0.070 0.000 0.899 78 L HN 0.219 nan 8.230 nan 0.000 0.434 79 R N -0.940 119.442 120.500 -0.196 0.000 2.055 79 R HA -0.102 4.223 4.340 -0.024 0.000 0.226 79 R C 2.005 178.106 176.300 -0.332 0.000 1.135 79 R CA 1.113 57.094 56.100 -0.199 0.000 0.959 79 R CB -0.058 30.153 30.300 -0.149 0.000 0.854 79 R HN 0.390 nan 8.270 nan 0.000 0.431 80 N N 1.124 119.556 118.700 -0.447 0.000 2.069 80 N HA -0.248 4.478 4.740 -0.024 0.000 0.196 80 N C 1.815 176.662 175.510 -1.105 0.000 1.024 80 N CA 1.472 54.056 53.050 -0.778 0.000 0.869 80 N CB -0.538 37.476 38.487 -0.788 0.000 1.035 80 N HN 0.236 nan 8.380 nan 0.000 0.434 81 L N -0.219 120.513 121.223 -0.819 0.000 2.127 81 L HA -0.140 4.186 4.340 -0.024 0.000 0.211 81 L C 2.162 178.797 176.870 -0.392 0.000 1.089 81 L CA 0.492 54.911 54.840 -0.702 0.000 0.757 81 L CB -0.332 41.152 42.059 -0.959 0.000 0.899 81 L HN 0.127 nan 8.230 nan 0.000 0.434 82 L N -0.073 120.952 121.223 -0.329 0.000 2.017 82 L HA -0.095 4.230 4.340 -0.024 0.000 0.208 82 L C 2.411 179.206 176.870 -0.125 0.000 1.073 82 L CA 2.067 56.800 54.840 -0.179 0.000 0.745 82 L CB -1.279 40.694 42.059 -0.143 0.000 0.894 82 L HN 0.177 nan 8.230 nan 0.000 0.432 83 G N -1.490 107.180 108.800 -0.216 0.000 2.552 83 G HA2 -0.336 3.610 3.960 -0.024 0.000 0.216 83 G HA3 -0.336 3.610 3.960 -0.024 0.000 0.216 83 G C 1.403 176.270 174.900 -0.056 0.000 1.240 83 G CA 1.041 46.050 45.100 -0.152 0.000 0.796 83 G HN 0.357 nan 8.290 nan 0.000 0.568 84 Y N 0.065 120.261 120.300 -0.172 0.000 2.132 84 Y HA -0.173 4.364 4.550 -0.023 0.000 0.280 84 Y C 2.373 178.063 175.900 -0.350 0.000 1.193 84 Y CA 0.753 58.680 58.100 -0.289 0.000 1.157 84 Y CB -1.142 37.080 38.460 -0.396 0.000 0.966 84 Y HN 0.356 nan 8.280 nan 0.000 0.511 85 Y N -0.315 120.009 120.300 0.041 0.000 2.457 85 Y HA 0.127 4.663 4.550 -0.023 0.000 0.263 85 Y C 1.043 176.959 175.900 0.026 0.000 1.164 85 Y CA 0.002 58.128 58.100 0.044 0.000 1.274 85 Y CB -0.404 38.097 38.460 0.070 0.000 1.097 85 Y HN 0.210 nan 8.280 nan 0.000 0.523 86 N N 1.700 120.460 118.700 0.101 0.000 2.725 86 N HA -0.242 4.484 4.740 -0.024 0.000 0.251 86 N C -0.893 174.667 175.510 0.083 0.000 1.031 86 N CA 0.060 53.149 53.050 0.066 0.000 0.720 86 N CB -0.631 37.889 38.487 0.056 0.000 0.930 86 N HN 0.522 nan 8.380 nan 0.000 0.543 87 Q N 0.509 120.356 119.800 0.078 0.000 2.241 87 Q HA 0.410 4.736 4.340 -0.024 0.000 0.254 87 Q C -0.526 175.513 176.000 0.065 0.000 0.917 87 Q CA -0.395 55.454 55.803 0.076 0.000 0.919 87 Q CB 1.668 30.425 28.738 0.032 0.000 1.237 87 Q HN 0.165 nan 8.270 nan 0.000 0.434 88 S N 1.300 117.049 115.700 0.082 0.000 2.541 88 S HA 0.501 4.957 4.470 -0.024 0.000 0.283 88 S C -0.250 174.404 174.600 0.091 0.000 1.196 88 S CA -0.739 57.501 58.200 0.066 0.000 1.062 88 S CB 1.283 64.513 63.200 0.049 0.000 1.009 88 S HN 0.753 nan 8.310 nan 0.000 0.502 89 A N 1.650 124.512 122.820 0.069 0.000 2.642 89 A HA 0.358 4.663 4.320 -0.024 0.000 0.228 89 A C 1.471 179.091 177.584 0.061 0.000 1.045 89 A CA 0.769 52.848 52.037 0.069 0.000 0.760 89 A CB -0.926 18.098 19.000 0.039 0.000 0.958 89 A HN 2.042 nan 8.150 nan 0.000 0.505 90 G N 0.667 109.496 108.800 0.049 0.000 2.134 90 G HA2 0.174 4.119 3.960 -0.024 0.000 0.209 90 G HA3 0.174 4.119 3.960 -0.024 0.000 0.209 90 G C 0.775 175.658 174.900 -0.029 0.000 0.993 90 G CA 0.416 45.523 45.100 0.012 0.000 0.669 90 G HN 2.127 nan 8.290 nan 0.000 0.519 91 G N -0.597 108.173 108.800 -0.049 0.000 2.462 91 G HA2 0.578 4.524 3.960 -0.024 0.000 0.319 91 G HA3 0.578 4.524 3.960 -0.024 0.000 0.319 91 G C -0.094 174.464 174.900 -0.571 0.000 1.171 91 G CA 0.480 45.387 45.100 -0.323 0.000 0.920 91 G HN 0.784 nan 8.290 nan 0.000 0.499 92 S N 0.388 115.737 115.700 -0.585 0.000 2.422 92 S HA 0.473 4.929 4.470 -0.024 0.000 0.298 92 S C -0.728 173.525 174.600 -0.578 0.000 1.118 92 S CA -0.678 57.252 58.200 -0.451 0.000 1.083 92 S CB -0.182 62.890 63.200 -0.213 0.000 0.971 92 S HN 0.525 nan 8.310 nan 0.000 0.478 93 H N 1.643 120.691 119.070 -0.037 0.000 2.690 93 H HA 0.567 5.109 4.556 -0.023 0.000 0.368 93 H C 0.090 175.389 175.328 -0.048 0.000 1.150 93 H CA -0.613 55.380 56.048 -0.092 0.000 1.174 93 H CB 1.799 31.561 29.762 -0.000 0.000 1.684 93 H HN 0.585 nan 8.280 nan 0.000 0.538 94 T N 0.328 114.883 114.554 0.002 0.000 2.912 94 T HA 0.513 4.849 4.350 -0.024 0.000 0.299 94 T C -1.249 173.539 174.700 0.146 0.000 1.052 94 T CA -0.859 61.284 62.100 0.073 0.000 0.996 94 T CB 1.439 70.325 68.868 0.029 0.000 1.070 94 T HN 0.287 nan 8.240 nan 0.000 0.465 95 L N 2.722 124.128 121.223 0.304 0.000 2.381 95 L HA 0.668 4.993 4.340 -0.024 0.000 0.274 95 L C -0.772 176.400 176.870 0.503 0.000 0.988 95 L CA -0.145 54.952 54.840 0.428 0.000 0.824 95 L CB 1.915 44.262 42.059 0.481 0.000 1.263 95 L HN 0.902 nan 8.230 nan 0.000 0.410 96 Q N 3.374 123.429 119.800 0.425 0.000 2.399 96 Q HA 0.655 4.981 4.340 -0.024 0.000 0.276 96 Q C -1.569 174.621 176.000 0.316 0.000 1.098 96 Q CA -0.723 55.286 55.803 0.344 0.000 0.827 96 Q CB 2.770 31.594 28.738 0.144 0.000 1.386 96 Q HN 0.664 nan 8.270 nan 0.000 0.443 97 Q N 1.802 121.713 119.800 0.186 0.000 2.309 97 Q HA 0.546 4.872 4.340 -0.024 0.000 0.273 97 Q C -1.857 174.083 176.000 -0.101 0.000 1.040 97 Q CA -0.356 55.398 55.803 -0.081 0.000 0.834 97 Q CB 1.853 30.574 28.738 -0.028 0.000 1.345 97 Q HN 0.641 nan 8.270 nan 0.000 0.414 98 M N 2.392 121.877 119.600 -0.193 0.000 2.393 98 M HA 0.557 5.023 4.480 -0.024 0.000 0.316 98 M C -1.012 175.310 176.300 0.038 0.000 1.087 98 M CA -0.626 54.630 55.300 -0.074 0.000 0.937 98 M CB 2.399 34.837 32.600 -0.270 0.000 1.668 98 M HN 0.789 nan 8.290 nan 0.000 0.438 99 S N 1.397 117.229 115.700 0.220 0.000 2.579 99 S HA 1.041 5.497 4.470 -0.024 0.000 0.272 99 S C -0.570 174.262 174.600 0.386 0.000 1.141 99 S CA -0.126 58.229 58.200 0.258 0.000 0.843 99 S CB 2.518 65.832 63.200 0.190 0.000 1.122 99 S HN 1.184 nan 8.310 nan 0.000 0.468 100 G N -0.383 108.652 108.800 0.391 0.000 2.356 100 G HA2 0.395 4.340 3.960 -0.024 0.000 0.266 100 G HA3 0.395 4.340 3.960 -0.024 0.000 0.266 100 G C -1.633 173.451 174.900 0.307 0.000 1.312 100 G CA 0.002 45.321 45.100 0.364 0.000 0.922 100 G HN 1.296 nan 8.290 nan 0.000 0.480 101 c N 0.418 119.168 118.600 0.250 0.000 2.547 101 c HA 0.780 5.336 4.570 -0.024 0.000 0.313 101 c C -1.404 172.791 174.090 0.175 0.000 1.191 101 c CA -0.735 55.690 56.329 0.160 0.000 1.474 101 c CB 1.478 44.030 42.510 0.070 0.000 2.081 101 c HN 0.643 nan 8.230 nan 0.000 0.476 102 D N 2.738 123.234 120.400 0.160 0.000 2.375 102 D HA 0.651 5.276 4.640 -0.024 0.000 0.247 102 D C -0.821 175.520 176.300 0.067 0.000 1.061 102 D CA -0.047 54.029 54.000 0.127 0.000 0.834 102 D CB 1.466 42.374 40.800 0.179 0.000 1.247 102 D HN 0.360 nan 8.370 nan 0.000 0.489 103 L N 1.283 122.542 121.223 0.060 0.000 2.346 103 L HA 0.610 4.936 4.340 -0.024 0.000 0.276 103 L C 1.259 178.182 176.870 0.089 0.000 1.006 103 L CA -1.080 53.805 54.840 0.076 0.000 0.817 103 L CB 1.925 44.021 42.059 0.062 0.000 1.272 103 L HN 0.313 nan 8.230 nan 0.000 0.421 104 G N 0.496 109.358 108.800 0.103 0.000 2.631 104 G HA2 0.130 4.076 3.960 -0.024 0.000 0.271 104 G HA3 0.130 4.076 3.960 -0.024 0.000 0.271 104 G C 0.822 175.828 174.900 0.175 0.000 1.302 104 G CA 0.012 45.170 45.100 0.097 0.000 1.002 104 G HN 0.746 nan 8.290 nan 0.000 0.519 105 S N -0.976 114.818 115.700 0.157 0.000 2.701 105 S HA -0.005 4.451 4.470 -0.024 0.000 0.220 105 S C 0.869 175.671 174.600 0.336 0.000 0.954 105 S CA 0.800 59.157 58.200 0.262 0.000 0.936 105 S CB 0.088 63.371 63.200 0.139 0.000 0.777 105 S HN 0.656 nan 8.310 nan 0.000 0.518 106 D N -0.960 119.610 120.400 0.284 0.000 2.363 106 D HA 0.021 4.646 4.640 -0.024 0.000 0.214 106 D C -0.099 176.415 176.300 0.356 0.000 1.093 106 D CA -0.580 53.542 54.000 0.205 0.000 0.837 106 D CB -0.740 40.124 40.800 0.106 0.000 0.948 106 D HN 0.323 nan 8.370 nan 0.000 0.507 107 W N 0.227 121.582 121.300 0.091 0.000 3.904 107 W HA -0.249 4.398 4.660 -0.023 0.000 0.312 107 W C 0.198 176.850 176.519 0.223 0.000 1.159 107 W CA -0.373 57.069 57.345 0.162 0.000 0.704 107 W CB -2.369 27.081 29.460 -0.017 0.000 2.209 107 W HN 0.075 nan 8.180 nan 0.000 1.468 108 R N 1.422 122.110 120.500 0.313 0.000 2.357 108 R HA 0.543 4.868 4.340 -0.024 0.000 0.296 108 R C 0.083 176.461 176.300 0.130 0.000 1.052 108 R CA -0.797 55.419 56.100 0.193 0.000 0.988 108 R CB 0.403 30.777 30.300 0.123 0.000 1.025 108 R HN 0.026 nan 8.270 nan 0.000 0.469 109 L N 4.507 125.776 121.223 0.078 0.000 2.525 109 L HA 0.048 4.374 4.340 -0.024 0.000 0.278 109 L C -0.020 176.865 176.870 0.024 0.000 1.218 109 L CA 0.580 55.437 54.840 0.028 0.000 0.878 109 L CB 0.471 42.523 42.059 -0.011 0.000 1.127 109 L HN 0.796 nan 8.230 nan 0.000 0.492 110 L N 4.219 125.453 121.223 0.018 0.000 2.577 110 L HA 0.458 4.784 4.340 -0.024 0.000 0.225 110 L C 0.309 177.164 176.870 -0.025 0.000 1.053 110 L CA 0.591 55.438 54.840 0.011 0.000 0.866 110 L CB -0.235 41.843 42.059 0.031 0.000 1.132 110 L HN 0.830 nan 8.230 nan 0.000 0.486 111 R N -1.172 119.304 120.500 -0.040 0.000 0.000 111 R HA 0.442 4.768 4.340 -0.024 0.000 0.000 111 R C -0.994 175.225 176.300 -0.136 0.000 0.000 111 R CA 0.127 56.147 56.100 -0.134 0.000 0.000 111 R CB 0.492 30.671 30.300 -0.202 0.000 0.000 111 R HN 0.133 nan 8.270 nan 0.000 0.000 112 G N 2.269 110.961 108.800 -0.180 0.000 2.437 112 G HA2 0.603 4.548 3.960 -0.024 0.000 0.319 112 G HA3 0.603 4.548 3.960 -0.024 0.000 0.319 112 G C -1.543 173.217 174.900 -0.234 0.000 1.158 112 G CA -0.203 44.842 45.100 -0.091 0.000 0.899 112 G HN 0.361 nan 8.290 nan 0.000 0.502 113 Y N -0.124 120.209 120.300 0.055 0.000 2.462 113 Y HA 0.635 5.171 4.550 -0.023 0.000 0.346 113 Y C -0.211 175.722 175.900 0.055 0.000 0.976 113 Y CA -1.065 57.069 58.100 0.057 0.000 1.044 113 Y CB 2.766 41.273 38.460 0.078 0.000 1.230 113 Y HN 0.329 nan 8.280 nan 0.000 0.455 114 L N 4.814 126.153 121.223 0.194 0.000 2.596 114 L HA 0.399 4.724 4.340 -0.024 0.000 0.265 114 L C -1.731 175.221 176.870 0.136 0.000 0.962 114 L CA -0.303 54.587 54.840 0.083 0.000 0.891 114 L CB 1.671 43.724 42.059 -0.010 0.000 1.248 114 L HN 0.970 nan 8.230 nan 0.000 0.410 115 Q N 3.126 122.926 119.800 -0.000 0.000 2.418 115 Q HA 0.650 4.976 4.340 -0.024 0.000 0.282 115 Q C -1.931 173.972 176.000 -0.162 0.000 1.044 115 Q CA -0.833 55.023 55.803 0.087 0.000 0.813 115 Q CB 2.802 31.631 28.738 0.152 0.000 1.428 115 Q HN 0.366 nan 8.270 nan 0.000 0.402 116 F N 0.205 120.311 119.950 0.261 0.000 2.561 116 F HA 0.850 5.362 4.527 -0.025 0.000 0.321 116 F C -0.318 175.642 175.800 0.267 0.000 1.065 116 F CA -0.725 57.438 58.000 0.273 0.000 0.934 116 F CB 2.509 41.715 39.000 0.343 0.000 1.215 116 F HN 0.798 nan 8.300 nan 0.000 0.471 117 A N 1.790 124.855 122.820 0.409 0.000 2.414 117 A HA 0.706 5.012 4.320 -0.024 0.000 0.306 117 A C -2.345 175.431 177.584 0.320 0.000 1.054 117 A CA -0.601 51.628 52.037 0.321 0.000 0.724 117 A CB 1.131 20.241 19.000 0.183 0.000 1.267 117 A HN 0.670 nan 8.150 nan 0.000 0.418 118 Y N 1.297 121.652 120.300 0.092 0.000 2.393 118 Y HA 0.452 4.987 4.550 -0.024 0.000 0.341 118 Y C 0.443 176.322 175.900 -0.035 0.000 0.988 118 Y CA -0.696 57.385 58.100 -0.033 0.000 1.078 118 Y CB 1.275 39.610 38.460 -0.208 0.000 1.203 118 Y HN 0.912 nan 8.280 nan 0.000 0.453 119 E N 3.209 123.082 120.200 -0.544 0.000 2.660 119 E HA -0.248 4.088 4.350 -0.024 0.000 0.260 119 E C 0.948 177.464 176.600 -0.140 0.000 1.122 119 E CA 1.335 57.507 56.400 -0.380 0.000 0.755 119 E CB -1.799 27.631 29.700 -0.450 0.000 1.345 119 E HN 1.331 nan 8.360 nan 0.000 0.421 120 G N -0.092 108.677 108.800 -0.051 0.000 2.198 120 G HA2 -0.353 3.593 3.960 -0.024 0.000 0.257 120 G HA3 -0.353 3.593 3.960 -0.024 0.000 0.257 120 G C 0.070 174.984 174.900 0.024 0.000 1.042 120 G CA 0.601 45.700 45.100 -0.001 0.000 0.791 120 G HN 0.323 nan 8.290 nan 0.000 0.502 121 R N -0.139 120.397 120.500 0.060 0.000 2.673 121 R HA 0.363 4.689 4.340 -0.024 0.000 0.281 121 R C -0.860 175.539 176.300 0.166 0.000 0.991 121 R CA -1.138 55.017 56.100 0.092 0.000 0.896 121 R CB 1.262 31.611 30.300 0.082 0.000 1.201 121 R HN 0.124 nan 8.270 nan 0.000 0.457 122 D N 1.771 122.263 120.400 0.152 0.000 2.533 122 D HA -0.126 4.500 4.640 -0.024 0.000 0.236 122 D C -0.093 176.369 176.300 0.270 0.000 1.137 122 D CA 1.046 55.160 54.000 0.190 0.000 0.867 122 D CB 0.659 41.540 40.800 0.135 0.000 1.170 122 D HN 0.520 nan 8.370 nan 0.000 0.474 123 Y N 2.799 123.209 120.300 0.182 0.000 2.697 123 Y HA 0.370 4.907 4.550 -0.022 0.000 0.268 123 Y C 0.109 176.085 175.900 0.126 0.000 1.092 123 Y CA 0.030 58.233 58.100 0.171 0.000 1.304 123 Y CB 0.778 39.363 38.460 0.209 0.000 1.446 123 Y HN 0.415 nan 8.280 nan 0.000 0.491 124 I N 0.666 121.381 120.570 0.241 0.000 2.841 124 I HA 0.660 4.815 4.170 -0.024 0.000 0.298 124 I C -1.882 174.489 176.117 0.423 0.000 1.304 124 I CA -1.053 60.335 61.300 0.147 0.000 1.019 124 I CB 2.152 40.077 38.000 -0.125 0.000 1.282 124 I HN 0.127 nan 8.210 nan 0.000 0.432 125 A N 5.870 128.959 122.820 0.448 0.000 2.486 125 A HA 0.645 4.951 4.320 -0.024 0.000 0.300 125 A C -1.736 176.162 177.584 0.523 0.000 1.048 125 A CA -0.502 51.812 52.037 0.461 0.000 0.696 125 A CB 1.660 20.824 19.000 0.273 0.000 1.278 125 A HN 0.601 nan 8.150 nan 0.000 0.405 126 L N 2.290 123.731 121.223 0.363 0.000 2.410 126 L HA 0.247 4.573 4.340 -0.024 0.000 0.273 126 L C 0.136 176.964 176.870 -0.070 0.000 1.152 126 L CA 0.104 54.873 54.840 -0.118 0.000 0.855 126 L CB 0.106 42.001 42.059 -0.274 0.000 1.129 126 L HN 0.714 nan 8.230 nan 0.000 0.463 127 N N 3.303 121.921 118.700 -0.137 0.000 2.467 127 N HA -0.008 4.717 4.740 -0.024 0.000 0.262 127 N C 0.706 176.138 175.510 -0.130 0.000 1.234 127 N CA -0.176 52.821 53.050 -0.088 0.000 0.952 127 N CB 0.703 39.150 38.487 -0.067 0.000 1.158 127 N HN 0.708 nan 8.380 nan 0.000 0.463 128 E N 0.754 120.884 120.200 -0.115 0.000 2.130 128 E HA -0.268 4.068 4.350 -0.024 0.000 0.196 128 E C 0.420 176.948 176.600 -0.120 0.000 0.998 128 E CA 1.926 58.242 56.400 -0.141 0.000 0.806 128 E CB -0.022 29.606 29.700 -0.119 0.000 0.738 128 E HN 0.659 nan 8.360 nan 0.000 0.459 129 D N -0.495 119.845 120.400 -0.099 0.000 2.384 129 D HA -0.168 4.457 4.640 -0.024 0.000 0.222 129 D C 0.671 176.908 176.300 -0.104 0.000 0.976 129 D CA 0.459 54.407 54.000 -0.086 0.000 0.915 129 D CB -0.024 40.736 40.800 -0.068 0.000 0.896 129 D HN 0.197 nan 8.370 nan 0.000 0.523 130 L N -1.147 119.990 121.223 -0.143 0.000 4.040 130 L HA -0.284 4.042 4.340 -0.024 0.000 0.410 130 L C 1.123 177.888 176.870 -0.174 0.000 1.187 130 L CA 1.591 56.336 54.840 -0.158 0.000 0.956 130 L CB -1.868 40.133 42.059 -0.097 0.000 2.022 130 L HN 0.608 nan 8.230 nan 0.000 0.897 131 K N -2.992 117.287 120.400 -0.202 0.000 2.590 131 K HA 0.265 4.571 4.320 -0.024 0.000 0.218 131 K C 0.425 176.891 176.600 -0.225 0.000 1.536 131 K CA 0.559 56.739 56.287 -0.177 0.000 1.013 131 K CB 0.746 33.203 32.500 -0.072 0.000 1.265 131 K HN 0.314 nan 8.250 nan 0.000 0.603 132 T N -0.936 113.474 114.554 -0.239 0.000 2.918 132 T HA 0.599 4.935 4.350 -0.024 0.000 0.286 132 T C -1.052 173.493 174.700 -0.258 0.000 1.026 132 T CA -0.644 61.354 62.100 -0.169 0.000 1.031 132 T CB 1.063 69.912 68.868 -0.032 0.000 1.046 132 T HN 0.245 nan 8.240 nan 0.000 0.479 133 W N 0.538 121.897 121.300 0.099 0.000 2.573 133 W HA 0.522 5.167 4.660 -0.024 0.000 0.326 133 W C -0.135 176.415 176.519 0.050 0.000 1.049 133 W CA -0.766 56.644 57.345 0.107 0.000 1.220 133 W CB 1.897 31.439 29.460 0.137 0.000 1.373 133 W HN 0.560 nan 8.180 nan 0.000 0.507 134 T N 2.929 117.658 114.554 0.292 0.000 2.767 134 T HA 0.623 4.959 4.350 -0.024 0.000 0.288 134 T C -0.315 174.451 174.700 0.110 0.000 0.963 134 T CA -0.347 61.849 62.100 0.160 0.000 1.019 134 T CB 0.736 69.675 68.868 0.119 0.000 0.923 134 T HN 0.464 nan 8.240 nan 0.000 0.468 135 A N 2.318 125.146 122.820 0.013 0.000 2.319 135 A HA 0.803 5.109 4.320 -0.024 0.000 0.310 135 A C 0.872 178.395 177.584 -0.102 0.000 1.152 135 A CA -0.591 51.375 52.037 -0.118 0.000 0.783 135 A CB 0.892 19.761 19.000 -0.218 0.000 1.184 135 A HN 0.909 nan 8.150 nan 0.000 0.474 136 A N 2.366 125.125 122.820 -0.102 0.000 1.833 136 A HA 0.197 4.503 4.320 -0.024 0.000 0.215 136 A C 0.724 178.282 177.584 -0.043 0.000 1.275 136 A CA 1.061 53.079 52.037 -0.033 0.000 0.602 136 A CB -0.753 18.264 19.000 0.027 0.000 0.929 136 A HN 0.716 nan 8.150 nan 0.000 0.462 137 D N -0.660 119.727 120.400 -0.022 0.000 2.364 137 D HA 0.070 4.696 4.640 -0.024 0.000 0.236 137 D C 1.164 177.410 176.300 -0.089 0.000 1.221 137 D CA -0.119 53.886 54.000 0.009 0.000 0.891 137 D CB 0.147 41.041 40.800 0.157 0.000 1.190 137 D HN 0.131 nan 8.370 nan 0.000 0.449 138 M N 0.829 120.384 119.600 -0.075 0.000 2.213 138 M HA -0.109 4.357 4.480 -0.024 0.000 0.263 138 M C 1.731 177.898 176.300 -0.221 0.000 1.062 138 M CA 1.144 56.366 55.300 -0.130 0.000 1.105 138 M CB -0.873 31.669 32.600 -0.096 0.000 1.385 138 M HN 0.495 nan 8.290 nan 0.000 0.417 139 A N -0.513 122.150 122.820 -0.262 0.000 2.015 139 A HA 0.034 4.340 4.320 -0.024 0.000 0.219 139 A C 2.250 179.584 177.584 -0.416 0.000 1.163 139 A CA 1.659 53.442 52.037 -0.424 0.000 0.646 139 A CB -0.743 17.777 19.000 -0.801 0.000 0.806 139 A HN 0.526 nan 8.150 nan 0.000 0.448 140 A N -0.995 121.570 122.820 -0.424 0.000 2.014 140 A HA -0.090 4.216 4.320 -0.024 0.000 0.218 140 A C 2.000 179.243 177.584 -0.567 0.000 1.163 140 A CA 1.328 52.903 52.037 -0.769 0.000 0.652 140 A CB -0.344 18.061 19.000 -0.992 0.000 0.808 140 A HN 0.468 nan 8.150 nan 0.000 0.449 141 Q N 0.400 119.960 119.800 -0.400 0.000 2.096 141 Q HA -0.228 4.098 4.340 -0.024 0.000 0.208 141 Q C 2.141 177.926 176.000 -0.357 0.000 0.993 141 Q CA 1.832 57.446 55.803 -0.314 0.000 0.862 141 Q CB -0.881 27.720 28.738 -0.229 0.000 0.915 141 Q HN 0.866 nan 8.270 nan 0.000 0.416 142 I N -0.586 119.721 120.570 -0.439 0.000 2.394 142 I HA -0.144 4.011 4.170 -0.024 0.000 0.251 142 I C 1.442 177.273 176.117 -0.476 0.000 1.136 142 I CA 1.530 62.568 61.300 -0.437 0.000 1.425 142 I CB -1.319 36.376 38.000 -0.507 0.000 1.079 142 I HN -0.007 nan 8.210 nan 0.000 0.425 143 T N 1.911 116.095 114.554 -0.617 0.000 2.674 143 T HA -0.201 4.135 4.350 -0.024 0.000 0.265 143 T C 1.977 176.199 174.700 -0.796 0.000 1.039 143 T CA 2.165 63.800 62.100 -0.776 0.000 1.150 143 T CB -0.390 67.935 68.868 -0.904 0.000 0.864 143 T HN 0.430 nan 8.240 nan 0.000 0.427 144 R N 0.830 120.953 120.500 -0.628 0.000 2.094 144 R HA -0.152 4.174 4.340 -0.024 0.000 0.239 144 R C 2.594 178.775 176.300 -0.198 0.000 1.137 144 R CA 1.756 57.603 56.100 -0.421 0.000 0.943 144 R CB -0.189 29.968 30.300 -0.239 0.000 0.850 144 R HN 0.120 nan 8.270 nan 0.000 0.433 145 R N 0.771 121.168 120.500 -0.172 0.000 2.112 145 R HA -0.187 4.139 4.340 -0.024 0.000 0.242 145 R C 2.261 178.542 176.300 -0.032 0.000 1.137 145 R CA 2.347 58.400 56.100 -0.079 0.000 0.944 145 R CB -0.270 29.967 30.300 -0.106 0.000 0.857 145 R HN 0.217 nan 8.270 nan 0.000 0.435 146 K N -1.301 119.052 120.400 -0.079 0.000 2.057 146 K HA -0.174 4.132 4.320 -0.024 0.000 0.207 146 K C 1.529 178.251 176.600 0.204 0.000 1.049 146 K CA 1.622 57.925 56.287 0.027 0.000 0.931 146 K CB -0.142 32.350 32.500 -0.014 0.000 0.714 146 K HN 0.221 nan 8.250 nan 0.000 0.440 147 W N 1.364 122.595 121.300 -0.114 0.000 2.518 147 W HA 0.061 4.706 4.660 -0.025 0.000 0.273 147 W C 1.622 178.205 176.519 0.107 0.000 1.247 147 W CA 0.370 57.673 57.345 -0.071 0.000 1.288 147 W CB -0.274 28.964 29.460 -0.370 0.000 1.107 147 W HN 0.220 nan 8.180 nan 0.000 0.586 148 E N -0.280 120.109 120.200 0.315 0.000 2.152 148 E HA -0.221 4.115 4.350 -0.024 0.000 0.192 148 E C 1.919 178.638 176.600 0.198 0.000 0.983 148 E CA 1.020 57.601 56.400 0.301 0.000 0.818 148 E CB -0.012 29.828 29.700 0.233 0.000 0.758 148 E HN 0.097 nan 8.360 nan 0.000 0.467 149 Q N 0.268 120.159 119.800 0.151 0.000 2.079 149 Q HA -0.116 4.210 4.340 -0.024 0.000 0.200 149 Q C 2.056 178.119 176.000 0.105 0.000 0.974 149 Q CA 1.824 57.690 55.803 0.104 0.000 0.840 149 Q CB 0.004 28.787 28.738 0.075 0.000 0.898 149 Q HN 0.219 nan 8.270 nan 0.000 0.430 150 S N -1.594 114.182 115.700 0.128 0.000 2.593 150 S HA 0.187 4.643 4.470 -0.024 0.000 0.217 150 S C 1.057 175.712 174.600 0.092 0.000 0.966 150 S CA 0.327 58.579 58.200 0.087 0.000 0.914 150 S CB 0.003 63.239 63.200 0.060 0.000 0.776 150 S HN 0.548 nan 8.310 nan 0.000 0.523 151 G N 1.053 109.947 108.800 0.157 0.000 2.359 151 G HA2 -0.126 3.820 3.960 -0.024 0.000 0.298 151 G HA3 -0.126 3.820 3.960 -0.024 0.000 0.298 151 G C 0.809 175.808 174.900 0.164 0.000 1.030 151 G CA 0.191 45.393 45.100 0.170 0.000 1.149 151 G HN 1.087 nan 8.290 nan 0.000 0.512 152 A N 0.195 123.159 122.820 0.241 0.000 1.930 152 A HA 0.350 4.656 4.320 -0.024 0.000 0.217 152 A C 2.849 180.641 177.584 0.347 0.000 1.175 152 A CA 2.196 54.331 52.037 0.164 0.000 0.627 152 A CB -0.663 18.361 19.000 0.040 0.000 0.815 152 A HN 1.986 nan 8.150 nan 0.000 0.443 153 A N -0.040 123.094 122.820 0.522 0.000 1.948 153 A HA -0.215 4.090 4.320 -0.024 0.000 0.220 153 A C 1.832 179.506 177.584 0.150 0.000 1.177 153 A CA 2.073 54.268 52.037 0.262 0.000 0.636 153 A CB -0.495 18.478 19.000 -0.045 0.000 0.815 153 A HN 0.557 nan 8.150 nan 0.000 0.449 154 E N -1.601 118.671 120.200 0.121 0.000 2.204 154 E HA -0.137 4.199 4.350 -0.024 0.000 0.194 154 E C 1.784 178.416 176.600 0.054 0.000 0.989 154 E CA 1.231 57.673 56.400 0.070 0.000 0.824 154 E CB -0.298 29.438 29.700 0.061 0.000 0.756 154 E HN 0.899 nan 8.360 nan 0.000 0.477 155 H N -1.038 117.986 119.070 -0.076 0.000 2.363 155 H HA -0.073 4.468 4.556 -0.024 0.000 0.301 155 H C 1.308 176.554 175.328 -0.138 0.000 1.074 155 H CA 1.613 57.551 56.048 -0.183 0.000 1.354 155 H CB -0.060 29.475 29.762 -0.379 0.000 1.397 155 H HN 0.248 nan 8.280 nan 0.000 0.516 156 Y N 0.473 120.802 120.300 0.049 0.000 2.220 156 Y HA -0.102 4.433 4.550 -0.024 0.000 0.291 156 Y C 2.726 178.652 175.900 0.043 0.000 1.129 156 Y CA 1.161 59.296 58.100 0.059 0.000 1.161 156 Y CB -0.060 38.497 38.460 0.163 0.000 0.997 156 Y HN 0.155 nan 8.280 nan 0.000 0.522 157 K N 0.903 121.390 120.400 0.146 0.000 2.074 157 K HA -0.239 4.067 4.320 -0.024 0.000 0.209 157 K C 2.228 178.836 176.600 0.013 0.000 1.048 157 K CA 1.357 57.674 56.287 0.050 0.000 0.926 157 K CB -0.342 32.167 32.500 0.016 0.000 0.713 157 K HN 0.261 nan 8.250 nan 0.000 0.444 158 A N 0.315 123.134 122.820 -0.002 0.000 1.902 158 A HA -0.201 4.105 4.320 -0.024 0.000 0.217 158 A C 2.103 179.682 177.584 -0.009 0.000 1.181 158 A CA 1.585 53.610 52.037 -0.020 0.000 0.623 158 A CB -0.913 18.063 19.000 -0.040 0.000 0.818 158 A HN 0.645 nan 8.150 nan 0.000 0.443 159 Y N 0.350 120.586 120.300 -0.106 0.000 2.184 159 Y HA -0.047 4.489 4.550 -0.023 0.000 0.290 159 Y C 1.870 177.776 175.900 0.011 0.000 1.129 159 Y CA 1.635 59.697 58.100 -0.063 0.000 1.144 159 Y CB -0.366 38.034 38.460 -0.100 0.000 0.995 159 Y HN 0.177 nan 8.280 nan 0.000 0.513 160 L N -0.005 121.074 121.223 -0.241 0.000 2.141 160 L HA -0.159 4.167 4.340 -0.024 0.000 0.209 160 L C 2.255 178.987 176.870 -0.230 0.000 1.094 160 L CA 1.722 56.387 54.840 -0.292 0.000 0.763 160 L CB -0.398 41.642 42.059 -0.031 0.000 0.908 160 L HN 0.251 nan 8.230 nan 0.000 0.437 161 E N -0.691 119.423 120.200 -0.144 0.000 2.250 161 E HA -0.033 4.303 4.350 -0.024 0.000 0.192 161 E C 1.794 178.324 176.600 -0.116 0.000 0.986 161 E CA 0.616 56.952 56.400 -0.106 0.000 0.849 161 E CB 0.178 29.842 29.700 -0.061 0.000 0.797 161 E HN 0.483 nan 8.360 nan 0.000 0.482 162 G N 0.601 109.325 108.800 -0.127 0.000 2.543 162 G HA2 -0.102 3.844 3.960 -0.024 0.000 0.221 162 G HA3 -0.102 3.844 3.960 -0.024 0.000 0.221 162 G C 0.992 175.829 174.900 -0.105 0.000 1.902 162 G CA 0.005 45.051 45.100 -0.090 0.000 0.838 162 G HN 0.004 nan 8.290 nan 0.000 0.650 163 E N -0.023 120.155 120.200 -0.037 0.000 2.070 163 E HA -0.175 4.161 4.350 -0.024 0.000 0.197 163 E C 2.324 178.979 176.600 0.092 0.000 1.004 163 E CA 1.280 57.765 56.400 0.142 0.000 0.805 163 E CB -0.935 28.983 29.700 0.363 0.000 0.744 163 E HN 0.353 nan 8.360 nan 0.000 0.451 164 c N 0.247 118.666 118.600 -0.303 0.000 2.398 164 c HA -0.171 4.384 4.570 -0.024 0.000 0.276 164 c C 2.613 176.634 174.090 -0.114 0.000 1.222 164 c CA 1.102 57.286 56.329 -0.242 0.000 1.746 164 c CB -0.886 41.276 42.510 -0.580 0.000 2.039 164 c HN 0.284 nan 8.230 nan 0.000 0.470 165 V N 1.225 121.009 119.914 -0.216 0.000 2.261 165 V HA -0.212 3.894 4.120 -0.024 0.000 0.246 165 V C 2.466 178.271 176.094 -0.482 0.000 1.047 165 V CA 2.538 64.634 62.300 -0.339 0.000 1.015 165 V CB -0.902 30.727 31.823 -0.322 0.000 0.642 165 V HN 0.627 nan 8.190 nan 0.000 0.446 166 E N -0.976 119.037 120.200 -0.311 0.000 2.038 166 E HA -0.275 4.061 4.350 -0.024 0.000 0.195 166 E C 2.071 178.462 176.600 -0.348 0.000 1.000 166 E CA 1.905 58.125 56.400 -0.300 0.000 0.803 166 E CB -0.325 29.189 29.700 -0.310 0.000 0.750 166 E HN 0.710 nan 8.360 nan 0.000 0.448 167 W N 1.020 122.179 121.300 -0.236 0.000 2.358 167 W HA -0.141 4.506 4.660 -0.021 0.000 0.303 167 W C 2.308 178.441 176.519 -0.643 0.000 1.208 167 W CA 0.285 57.368 57.345 -0.437 0.000 1.274 167 W CB -0.437 28.865 29.460 -0.264 0.000 1.138 167 W HN 0.110 nan 8.180 nan 0.000 0.515 168 L N -0.118 121.040 121.223 -0.108 0.000 2.017 168 L HA -0.225 4.101 4.340 -0.024 0.000 0.208 168 L C 2.241 178.998 176.870 -0.188 0.000 1.073 168 L CA 2.190 56.975 54.840 -0.091 0.000 0.745 168 L CB -1.230 40.774 42.059 -0.092 0.000 0.894 168 L HN 0.124 nan 8.230 nan 0.000 0.432 169 H N -1.105 117.822 119.070 -0.239 0.000 2.353 169 H HA -0.237 4.305 4.556 -0.024 0.000 0.298 169 H C 2.387 177.622 175.328 -0.155 0.000 1.103 169 H CA 1.467 57.398 56.048 -0.195 0.000 1.293 169 H CB 0.016 29.782 29.762 0.008 0.000 1.372 169 H HN 0.335 nan 8.280 nan 0.000 0.501 170 R N 0.397 120.828 120.500 -0.115 0.000 2.070 170 R HA -0.180 4.146 4.340 -0.024 0.000 0.233 170 R C 1.780 178.058 176.300 -0.036 0.000 1.137 170 R CA 1.650 57.662 56.100 -0.147 0.000 0.945 170 R CB -0.250 29.853 30.300 -0.328 0.000 0.845 170 R HN 0.280 nan 8.270 nan 0.000 0.430 171 Y N 1.112 121.446 120.300 0.056 0.000 2.165 171 Y HA -0.184 4.352 4.550 -0.023 0.000 0.286 171 Y C 2.207 177.899 175.900 -0.347 0.000 1.155 171 Y CA 0.911 58.999 58.100 -0.019 0.000 1.164 171 Y CB -0.741 37.719 38.460 -0.001 0.000 0.978 171 Y HN 0.070 nan 8.280 nan 0.000 0.513 172 L N 0.439 121.536 121.223 -0.211 0.000 2.042 172 L HA -0.275 4.051 4.340 -0.024 0.000 0.210 172 L C 2.415 179.156 176.870 -0.215 0.000 1.076 172 L CA 2.056 56.666 54.840 -0.384 0.000 0.749 172 L CB -0.564 41.045 42.059 -0.749 0.000 0.893 172 L HN 0.325 nan 8.230 nan 0.000 0.432 173 K N -0.995 119.377 120.400 -0.046 0.000 2.167 173 K HA -0.064 4.242 4.320 -0.024 0.000 0.203 173 K C 1.545 178.113 176.600 -0.054 0.000 1.052 173 K CA 1.145 57.441 56.287 0.015 0.000 0.956 173 K CB -0.320 32.224 32.500 0.073 0.000 0.735 173 K HN 0.237 nan 8.250 nan 0.000 0.451 174 N N 1.240 119.900 118.700 -0.067 0.000 2.270 174 N HA -0.053 4.672 4.740 -0.024 0.000 0.181 174 N C 1.930 177.288 175.510 -0.254 0.000 1.016 174 N CA 1.401 54.440 53.050 -0.018 0.000 0.870 174 N CB -0.343 38.272 38.487 0.213 0.000 0.979 174 N HN 0.457 nan 8.380 nan 0.000 0.431 175 G N -0.157 108.179 108.800 -0.773 0.000 2.426 175 G HA2 -0.124 3.822 3.960 -0.024 0.000 0.214 175 G HA3 -0.124 3.822 3.960 -0.024 0.000 0.214 175 G C 0.839 175.408 174.900 -0.551 0.000 1.156 175 G CA 0.767 45.086 45.100 -1.302 0.000 0.802 175 G HN 0.374 nan 8.290 nan 0.000 0.534 176 N N -0.346 118.154 118.700 -0.333 0.000 1.293 176 N HA -0.341 4.384 4.740 -0.024 0.000 0.140 176 N C 1.676 177.136 175.510 -0.084 0.000 0.753 176 N CA 3.082 56.052 53.050 -0.134 0.000 0.979 176 N CB -1.410 37.028 38.487 -0.083 0.000 1.228 176 N HN 0.531 nan 8.380 nan 0.000 0.509 177 A N -1.837 120.961 122.820 -0.038 0.000 1.898 177 A HA 0.010 4.316 4.320 -0.024 0.000 0.214 177 A C 2.101 179.690 177.584 0.009 0.000 1.183 177 A CA 2.720 54.761 52.037 0.006 0.000 0.622 177 A CB -1.238 17.777 19.000 0.024 0.000 0.824 177 A HN 0.756 nan 8.150 nan 0.000 0.444 178 T N 1.330 115.876 114.554 -0.013 0.000 2.616 178 T HA -0.287 4.048 4.350 -0.024 0.000 0.261 178 T C 1.300 176.039 174.700 0.066 0.000 1.105 178 T CA 2.398 64.516 62.100 0.030 0.000 1.159 178 T CB -0.835 68.057 68.868 0.039 0.000 0.856 178 T HN 0.611 nan 8.240 nan 0.000 0.449 179 L N -0.843 120.393 121.223 0.022 0.000 2.653 179 L HA 0.433 4.759 4.340 -0.024 0.000 0.232 179 L C 1.298 178.249 176.870 0.135 0.000 1.169 179 L CA 0.487 55.396 54.840 0.114 0.000 0.951 179 L CB -0.488 41.627 42.059 0.094 0.000 1.181 179 L HN 0.009 nan 8.230 nan 0.000 0.460 180 L N -0.690 120.598 121.223 0.109 0.000 2.529 180 L HA 0.260 4.586 4.340 -0.024 0.000 0.223 180 L C 1.291 178.254 176.870 0.155 0.000 1.113 180 L CA 0.251 55.162 54.840 0.119 0.000 0.861 180 L CB -0.506 41.608 42.059 0.091 0.000 1.012 180 L HN 0.292 nan 8.230 nan 0.000 0.461 181 R N 0.971 121.581 120.500 0.182 0.000 2.478 181 R HA -0.040 4.285 4.340 -0.024 0.000 0.277 181 R C 0.119 176.615 176.300 0.327 0.000 0.913 181 R CA 1.183 57.419 56.100 0.225 0.000 1.125 181 R CB -0.182 30.237 30.300 0.199 0.000 0.863 181 R HN 0.316 nan 8.270 nan 0.000 0.426 182 T N 0.252 114.971 114.554 0.275 0.000 2.893 182 T HA 0.444 4.780 4.350 -0.024 0.000 0.293 182 T C -1.061 173.817 174.700 0.298 0.000 1.027 182 T CA -1.171 61.133 62.100 0.339 0.000 0.988 182 T CB 2.238 71.257 68.868 0.251 0.000 1.043 182 T HN 0.413 nan 8.240 nan 0.000 0.461 183 D N 1.624 122.233 120.400 0.349 0.000 2.502 183 D HA 0.537 5.162 4.640 -0.024 0.000 0.249 183 D C -0.274 176.152 176.300 0.209 0.000 1.092 183 D CA -0.525 53.616 54.000 0.234 0.000 0.839 183 D CB 1.692 42.615 40.800 0.206 0.000 1.264 183 D HN 0.600 nan 8.370 nan 0.000 0.511 184 S N 2.462 118.250 115.700 0.147 0.000 2.603 184 S HA 0.444 4.900 4.470 -0.024 0.000 0.268 184 S C -2.202 172.435 174.600 0.061 0.000 1.317 184 S CA -1.182 57.070 58.200 0.086 0.000 1.012 184 S CB 0.371 63.627 63.200 0.092 0.000 0.926 184 S HN 0.375 nan 8.310 nan 0.000 0.539 185 P HA 0.295 nan 4.420 nan 0.000 0.274 185 P C -1.072 176.294 177.300 0.110 0.000 1.237 185 P CA -0.462 62.700 63.100 0.104 0.000 0.793 185 P CB 0.534 32.188 31.700 -0.076 0.000 0.977 186 K N 0.734 121.237 120.400 0.171 0.000 2.270 186 K HA 0.716 5.022 4.320 -0.024 0.000 0.255 186 K C -0.709 176.022 176.600 0.218 0.000 0.936 186 K CA -0.732 55.647 56.287 0.153 0.000 0.809 186 K CB 2.051 34.631 32.500 0.134 0.000 1.131 186 K HN 0.499 nan 8.250 nan 0.000 0.427 187 A N 3.047 125.987 122.820 0.201 0.000 2.386 187 A HA 0.638 4.944 4.320 -0.024 0.000 0.311 187 A C -1.213 176.568 177.584 0.328 0.000 1.068 187 A CA -0.679 51.502 52.037 0.240 0.000 0.743 187 A CB 0.837 19.906 19.000 0.115 0.000 1.258 187 A HN 0.909 nan 8.150 nan 0.000 0.429 188 H N -0.537 118.672 119.070 0.232 0.000 2.990 188 H HA 0.758 5.300 4.556 -0.024 0.000 0.343 188 H C -1.756 173.803 175.328 0.385 0.000 1.270 188 H CA -0.849 55.340 56.048 0.235 0.000 1.118 188 H CB 1.055 30.918 29.762 0.168 0.000 1.861 188 H HN 1.061 nan 8.280 nan 0.000 0.544 189 V N 1.009 121.164 119.914 0.402 0.000 2.540 189 V HA 0.569 4.674 4.120 -0.024 0.000 0.302 189 V C -0.241 176.206 176.094 0.588 0.000 1.035 189 V CA 0.069 62.656 62.300 0.478 0.000 0.873 189 V CB 1.377 33.549 31.823 0.582 0.000 0.992 189 V HN 1.177 nan 8.190 nan 0.000 0.428 190 T N 2.664 117.545 114.554 0.545 0.000 2.902 190 T HA 0.554 4.890 4.350 -0.024 0.000 0.283 190 T C -0.580 174.403 174.700 0.472 0.000 1.009 190 T CA -0.318 62.104 62.100 0.537 0.000 1.051 190 T CB 1.070 70.325 68.868 0.644 0.000 0.999 190 T HN 1.013 nan 8.240 nan 0.000 0.474 191 H N 1.151 120.300 119.070 0.132 0.000 2.595 191 H HA 0.352 4.893 4.556 -0.024 0.000 0.313 191 H C -0.687 174.550 175.328 -0.151 0.000 1.023 191 H CA -0.663 55.252 56.048 -0.222 0.000 1.218 191 H CB 0.400 29.626 29.762 -0.893 0.000 1.403 191 H HN 0.764 nan 8.280 nan 0.000 0.477 192 H N 6.805 125.604 119.070 -0.451 0.000 2.736 192 H HA 0.199 4.741 4.556 -0.024 0.000 0.271 192 H C -2.460 172.645 175.328 -0.372 0.000 1.184 192 H CA -2.204 53.660 56.048 -0.306 0.000 1.378 192 H CB 1.021 30.662 29.762 -0.201 0.000 1.428 192 H HN 0.592 nan 8.280 nan 0.000 0.500 193 P HA -0.088 nan 4.420 nan 0.000 0.261 193 P C 0.335 177.554 177.300 -0.135 0.000 1.165 193 P CA 0.710 63.684 63.100 -0.210 0.000 0.759 193 P CB 0.879 32.499 31.700 -0.133 0.000 0.772 194 R N 1.335 121.752 120.500 -0.138 0.000 2.867 194 R HA 0.537 4.863 4.340 -0.024 0.000 0.227 194 R C 0.788 177.041 176.300 -0.077 0.000 1.372 194 R CA -0.700 55.340 56.100 -0.100 0.000 1.083 194 R CB 0.625 30.858 30.300 -0.112 0.000 1.596 194 R HN 0.487 nan 8.270 nan 0.000 0.522 195 S N 0.043 115.707 115.700 -0.062 0.000 2.661 195 S HA 0.186 4.642 4.470 -0.024 0.000 0.265 195 S C -0.202 174.367 174.600 -0.053 0.000 1.225 195 S CA -0.739 57.431 58.200 -0.049 0.000 0.986 195 S CB 0.445 63.623 63.200 -0.038 0.000 1.008 195 S HN 0.576 nan 8.310 nan 0.000 0.565 196 K N -0.287 120.088 120.400 -0.042 0.000 3.129 196 K HA -0.116 4.190 4.320 -0.024 0.000 0.273 196 K C 0.746 177.319 176.600 -0.045 0.000 1.123 196 K CA 0.524 56.788 56.287 -0.039 0.000 0.800 196 K CB -2.324 30.154 32.500 -0.038 0.000 1.238 196 K HN 1.630 nan 8.250 nan 0.000 0.492 197 G N -0.391 108.380 108.800 -0.048 0.000 2.153 197 G HA2 -0.337 3.609 3.960 -0.024 0.000 0.252 197 G HA3 -0.337 3.609 3.960 -0.024 0.000 0.252 197 G C -0.078 174.777 174.900 -0.076 0.000 0.994 197 G CA 0.795 45.865 45.100 -0.050 0.000 0.698 197 G HN 0.529 nan 8.290 nan 0.000 0.521 198 E N -1.272 118.869 120.200 -0.099 0.000 2.285 198 E HA 0.795 5.131 4.350 -0.024 0.000 0.254 198 E C -0.594 175.889 176.600 -0.194 0.000 1.011 198 E CA -0.885 55.430 56.400 -0.141 0.000 0.873 198 E CB 2.716 32.336 29.700 -0.133 0.000 1.229 198 E HN 0.591 nan 8.360 nan 0.000 0.422 199 V N -0.004 119.749 119.914 -0.268 0.000 2.969 199 V HA 0.270 4.376 4.120 -0.024 0.000 0.304 199 V C -1.388 174.483 176.094 -0.371 0.000 1.192 199 V CA -0.381 61.695 62.300 -0.374 0.000 0.962 199 V CB 2.478 33.953 31.823 -0.581 0.000 1.045 199 V HN 0.701 nan 8.190 nan 0.000 0.428 200 T N 7.132 121.486 114.554 -0.333 0.000 2.749 200 T HA 0.554 4.890 4.350 -0.024 0.000 0.287 200 T C -0.394 174.104 174.700 -0.337 0.000 0.970 200 T CA -0.158 61.750 62.100 -0.319 0.000 0.980 200 T CB 0.321 69.027 68.868 -0.269 0.000 0.924 200 T HN 0.504 nan 8.240 nan 0.000 0.456 201 L N 4.325 125.310 121.223 -0.397 0.000 2.276 201 L HA 0.580 4.905 4.340 -0.024 0.000 0.286 201 L C 0.361 177.162 176.870 -0.115 0.000 1.061 201 L CA -0.739 53.927 54.840 -0.290 0.000 0.807 201 L CB 1.072 42.783 42.059 -0.579 0.000 1.177 201 L HN 0.409 nan 8.230 nan 0.000 0.429 202 R N 2.633 123.179 120.500 0.077 0.000 2.393 202 R HA 0.392 4.718 4.340 -0.024 0.000 0.315 202 R C -1.245 175.199 176.300 0.239 0.000 0.952 202 R CA -0.258 55.855 56.100 0.022 0.000 0.842 202 R CB 1.455 31.552 30.300 -0.339 0.000 1.163 202 R HN 0.674 nan 8.270 nan 0.000 0.450 203 c N 6.465 125.241 118.600 0.293 0.000 2.273 203 c HA 0.594 5.150 4.570 -0.024 0.000 0.328 203 c C -1.104 172.979 174.090 -0.012 0.000 1.275 203 c CA -0.559 55.867 56.329 0.161 0.000 1.704 203 c CB -0.590 41.869 42.510 -0.084 0.000 2.326 203 c HN 0.897 nan 8.230 nan 0.000 0.517 204 W N 4.068 125.372 121.300 0.007 0.000 2.606 204 W HA 0.644 5.289 4.660 -0.025 0.000 0.332 204 W C -0.082 176.493 176.519 0.093 0.000 1.052 204 W CA -0.365 57.011 57.345 0.051 0.000 1.223 204 W CB 1.512 30.850 29.460 -0.202 0.000 1.383 204 W HN 0.887 nan 8.180 nan 0.000 0.524 205 A N 4.002 127.082 122.820 0.434 0.000 2.359 205 A HA 0.898 5.204 4.320 -0.024 0.000 0.303 205 A C -1.489 176.457 177.584 0.602 0.000 1.066 205 A CA -0.610 51.662 52.037 0.392 0.000 0.730 205 A CB 0.771 19.859 19.000 0.146 0.000 1.211 205 A HN 0.676 nan 8.150 nan 0.000 0.439 206 L N 1.092 122.613 121.223 0.497 0.000 2.333 206 L HA 0.738 5.063 4.340 -0.024 0.000 0.263 206 L C 1.219 178.250 176.870 0.269 0.000 1.014 206 L CA -0.332 54.729 54.840 0.369 0.000 0.820 206 L CB 2.035 44.261 42.059 0.278 0.000 1.352 206 L HN 1.291 nan 8.230 nan 0.000 0.421 207 G N 1.333 110.180 108.800 0.079 0.000 2.225 207 G HA2 -0.307 3.638 3.960 -0.024 0.000 0.267 207 G HA3 -0.307 3.638 3.960 -0.024 0.000 0.267 207 G C -0.180 174.774 174.900 0.090 0.000 1.024 207 G CA 0.750 45.872 45.100 0.037 0.000 0.784 207 G HN 0.544 nan 8.290 nan 0.000 0.507 208 F N -1.606 118.401 119.950 0.095 0.000 2.378 208 F HA 0.842 5.355 4.527 -0.023 0.000 0.325 208 F C -0.104 175.854 175.800 0.263 0.000 1.097 208 F CA -2.438 55.568 58.000 0.010 0.000 1.079 208 F CB 1.040 39.848 39.000 -0.320 0.000 1.240 208 F HN 0.183 nan 8.300 nan 0.000 0.519 209 Y N 1.862 122.371 120.300 0.348 0.000 2.436 209 Y HA 0.484 5.020 4.550 -0.024 0.000 0.327 209 Y C -3.059 173.129 175.900 0.480 0.000 1.138 209 Y CA -2.491 55.857 58.100 0.414 0.000 1.042 209 Y CB 2.072 40.700 38.460 0.281 0.000 1.302 209 Y HN 0.433 nan 8.280 nan 0.000 0.439 210 P HA 0.297 nan 4.420 nan 0.000 0.286 210 P C -0.107 177.157 177.300 -0.061 0.000 1.293 210 P CA 0.503 63.143 63.100 -0.766 0.000 0.770 210 P CB 0.789 32.120 31.700 -0.615 0.000 1.206 211 A N -0.912 121.672 122.820 -0.393 0.000 2.014 211 A HA -0.066 4.240 4.320 -0.024 0.000 0.218 211 A C 0.232 177.803 177.584 -0.021 0.000 1.163 211 A CA 1.086 52.847 52.037 -0.460 0.000 0.652 211 A CB -1.578 16.776 19.000 -1.078 0.000 0.808 211 A HN 0.567 nan 8.150 nan 0.000 0.449 212 D N -0.869 119.472 120.400 -0.097 0.000 2.488 212 D HA 0.471 5.096 4.640 -0.024 0.000 0.238 212 D C -0.316 175.971 176.300 -0.022 0.000 1.138 212 D CA 0.927 54.871 54.000 -0.092 0.000 0.873 212 D CB 0.896 41.600 40.800 -0.161 0.000 1.183 212 D HN 0.360 nan 8.370 nan 0.000 0.458 213 I N 0.326 120.860 120.570 -0.059 0.000 2.768 213 I HA 0.222 4.378 4.170 -0.024 0.000 0.298 213 I C -1.584 174.479 176.117 -0.089 0.000 1.672 213 I CA -0.251 60.997 61.300 -0.086 0.000 0.962 213 I CB 2.038 39.827 38.000 -0.352 0.000 1.409 213 I HN 0.294 nan 8.210 nan 0.000 0.549 214 T N 6.069 120.592 114.554 -0.051 0.000 2.971 214 T HA 0.636 4.971 4.350 -0.024 0.000 0.304 214 T C -1.197 173.519 174.700 0.026 0.000 1.038 214 T CA -0.476 61.587 62.100 -0.062 0.000 1.007 214 T CB 1.599 70.361 68.868 -0.178 0.000 1.055 214 T HN 0.329 nan 8.240 nan 0.000 0.451 215 L N 3.118 124.324 121.223 -0.028 0.000 2.386 215 L HA 0.835 5.161 4.340 -0.024 0.000 0.271 215 L C 0.111 176.948 176.870 -0.055 0.000 0.993 215 L CA -0.904 53.912 54.840 -0.040 0.000 0.819 215 L CB 2.300 44.303 42.059 -0.093 0.000 1.294 215 L HN 0.811 nan 8.230 nan 0.000 0.414 216 T N -2.614 111.891 114.554 -0.082 0.000 2.900 216 T HA 0.564 4.900 4.350 -0.024 0.000 0.303 216 T C -1.455 173.162 174.700 -0.138 0.000 1.142 216 T CA -0.721 61.360 62.100 -0.033 0.000 1.007 216 T CB 1.449 70.348 68.868 0.052 0.000 1.156 216 T HN 0.435 nan 8.240 nan 0.000 0.490 217 W N 0.880 122.234 121.300 0.091 0.000 2.573 217 W HA 0.608 5.254 4.660 -0.024 0.000 0.326 217 W C 0.014 176.588 176.519 0.091 0.000 1.049 217 W CA -0.586 56.827 57.345 0.113 0.000 1.220 217 W CB 2.051 31.591 29.460 0.134 0.000 1.373 217 W HN 0.628 nan 8.180 nan 0.000 0.507 218 Q N 2.982 123.023 119.800 0.402 0.000 2.310 218 Q HA 0.314 4.640 4.340 -0.024 0.000 0.270 218 Q C -1.164 174.872 176.000 0.059 0.000 1.025 218 Q CA -1.157 54.760 55.803 0.190 0.000 0.772 218 Q CB 2.043 30.849 28.738 0.114 0.000 1.253 218 Q HN 0.322 nan 8.270 nan 0.000 0.450 219 L N 4.264 125.436 121.223 -0.085 0.000 2.302 219 L HA 0.327 4.653 4.340 -0.024 0.000 0.285 219 L C -0.543 176.230 176.870 -0.161 0.000 1.090 219 L CA 0.403 55.043 54.840 -0.332 0.000 0.866 219 L CB -0.321 41.511 42.059 -0.379 0.000 1.244 219 L HN 0.787 nan 8.230 nan 0.000 0.435 220 N N 3.928 122.551 118.700 -0.128 0.000 2.771 220 N HA -0.144 4.582 4.740 -0.024 0.000 0.249 220 N C 0.996 176.491 175.510 -0.026 0.000 1.069 220 N CA 1.341 54.352 53.050 -0.064 0.000 0.688 220 N CB -1.017 37.430 38.487 -0.067 0.000 0.928 220 N HN 1.224 nan 8.380 nan 0.000 0.551 221 G N -0.597 108.199 108.800 -0.006 0.000 2.435 221 G HA2 -0.423 3.523 3.960 -0.024 0.000 0.245 221 G HA3 -0.423 3.523 3.960 -0.024 0.000 0.245 221 G C 0.076 174.984 174.900 0.014 0.000 1.073 221 G CA 0.900 46.005 45.100 0.010 0.000 0.638 221 G HN 0.847 nan 8.290 nan 0.000 0.521 222 E N 1.422 121.624 120.200 0.003 0.000 2.392 222 E HA 0.421 4.756 4.350 -0.024 0.000 0.264 222 E C 0.126 176.745 176.600 0.032 0.000 1.024 222 E CA 0.015 56.422 56.400 0.012 0.000 0.903 222 E CB 0.323 30.023 29.700 0.001 0.000 0.963 222 E HN 0.430 nan 8.360 nan 0.000 0.432 223 E N 4.216 124.440 120.200 0.041 0.000 2.046 223 E HA 0.156 4.491 4.350 -0.024 0.000 0.279 223 E C -0.910 175.734 176.600 0.074 0.000 0.989 223 E CA -0.688 55.750 56.400 0.064 0.000 0.798 223 E CB 0.467 30.194 29.700 0.045 0.000 1.086 223 E HN 0.453 nan 8.360 nan 0.000 0.399 224 L N 5.221 126.514 121.223 0.117 0.000 2.437 224 L HA 0.107 4.433 4.340 -0.024 0.000 0.243 224 L C 0.750 177.694 176.870 0.124 0.000 1.346 224 L CA 0.514 55.426 54.840 0.120 0.000 1.233 224 L CB -0.099 42.056 42.059 0.162 0.000 1.436 224 L HN 0.576 nan 8.230 nan 0.000 0.416 225 T N -0.891 113.711 114.554 0.079 0.000 3.361 225 T HA -0.004 4.331 4.350 -0.024 0.000 0.251 225 T C 0.746 175.475 174.700 0.049 0.000 1.131 225 T CA 0.127 62.263 62.100 0.061 0.000 1.001 225 T CB -0.460 68.424 68.868 0.027 0.000 1.003 225 T HN 0.304 nan 8.240 nan 0.000 0.558 226 Q N 2.037 121.872 119.800 0.057 0.000 2.462 226 Q HA 0.307 4.632 4.340 -0.024 0.000 0.247 226 Q C -0.778 175.244 176.000 0.037 0.000 1.044 226 Q CA -0.207 55.620 55.803 0.040 0.000 0.803 226 Q CB -0.146 28.614 28.738 0.037 0.000 1.190 226 Q HN 0.101 nan 8.270 nan 0.000 0.507 227 D N 1.919 122.336 120.400 0.028 0.000 2.775 227 D HA -0.186 4.440 4.640 -0.024 0.000 0.235 227 D C -0.696 175.618 176.300 0.024 0.000 1.120 227 D CA 1.484 55.496 54.000 0.020 0.000 0.708 227 D CB -0.953 39.853 40.800 0.010 0.000 1.084 227 D HN 0.769 nan 8.370 nan 0.000 0.434 228 M N -2.004 117.625 119.600 0.047 0.000 2.494 228 M HA 0.618 5.084 4.480 -0.024 0.000 0.300 228 M C 0.106 176.447 176.300 0.067 0.000 1.189 228 M CA -0.396 54.946 55.300 0.070 0.000 0.982 228 M CB 1.725 34.418 32.600 0.154 0.000 1.534 228 M HN -0.068 nan 8.290 nan 0.000 0.488 229 E N 0.913 121.176 120.200 0.105 0.000 2.195 229 E HA 0.604 4.940 4.350 -0.024 0.000 0.271 229 E C -1.956 174.633 176.600 -0.018 0.000 0.923 229 E CA -0.788 55.656 56.400 0.072 0.000 0.790 229 E CB 2.103 31.881 29.700 0.131 0.000 1.155 229 E HN 0.670 nan 8.360 nan 0.000 0.402 230 L N 2.664 123.773 121.223 -0.190 0.000 2.313 230 L HA 0.487 4.813 4.340 -0.024 0.000 0.268 230 L C -0.793 175.698 176.870 -0.632 0.000 1.010 230 L CA -0.819 53.804 54.840 -0.362 0.000 0.814 230 L CB 1.991 43.927 42.059 -0.205 0.000 1.304 230 L HN 0.381 nan 8.230 nan 0.000 0.441 231 V N -1.638 117.794 119.914 -0.804 0.000 2.769 231 V HA 0.624 4.730 4.120 -0.024 0.000 0.312 231 V C -0.432 175.471 176.094 -0.319 0.000 1.061 231 V CA -1.002 60.943 62.300 -0.592 0.000 0.931 231 V CB 1.622 32.986 31.823 -0.765 0.000 1.010 231 V HN 0.604 nan 8.190 nan 0.000 0.433 232 E N 1.702 121.792 120.200 -0.183 0.000 2.502 232 E HA 0.116 4.452 4.350 -0.024 0.000 0.261 232 E C 0.463 177.033 176.600 -0.049 0.000 0.974 232 E CA 0.350 56.694 56.400 -0.092 0.000 0.936 232 E CB 0.390 30.061 29.700 -0.048 0.000 0.926 232 E HN 0.855 nan 8.360 nan 0.000 0.459 233 T N 3.915 118.473 114.554 0.007 0.000 2.934 233 T HA 0.116 4.452 4.350 -0.024 0.000 0.306 233 T C 0.576 175.390 174.700 0.190 0.000 1.042 233 T CA 0.248 62.418 62.100 0.116 0.000 1.145 233 T CB 0.092 69.031 68.868 0.118 0.000 0.982 233 T HN 0.338 nan 8.240 nan 0.000 0.544 234 R N 3.511 124.169 120.500 0.264 0.000 2.670 234 R HA 0.631 4.957 4.340 -0.024 0.000 0.289 234 R C -3.113 173.321 176.300 0.222 0.000 0.965 234 R CA -2.436 53.809 56.100 0.242 0.000 0.899 234 R CB 1.203 31.586 30.300 0.139 0.000 1.173 234 R HN 0.266 nan 8.270 nan 0.000 0.456 235 P HA 0.076 nan 4.420 nan 0.000 0.278 235 P C -0.298 176.833 177.300 -0.282 0.000 1.238 235 P CA -0.305 62.498 63.100 -0.496 0.000 0.794 235 P CB 1.690 33.150 31.700 -0.400 0.000 0.955 236 A N 2.345 124.959 122.820 -0.344 0.000 2.081 236 A HA 0.364 4.669 4.320 -0.024 0.000 0.214 236 A C 1.638 179.136 177.584 -0.142 0.000 1.158 236 A CA 1.295 53.230 52.037 -0.171 0.000 0.724 236 A CB -1.094 17.814 19.000 -0.153 0.000 0.826 236 A HN 0.685 nan 8.150 nan 0.000 0.463 237 G N 0.303 108.985 108.800 -0.195 0.000 2.232 237 G HA2 -0.273 3.672 3.960 -0.024 0.000 0.226 237 G HA3 -0.273 3.672 3.960 -0.024 0.000 0.226 237 G C 0.414 175.236 174.900 -0.130 0.000 0.996 237 G CA 0.740 45.759 45.100 -0.135 0.000 0.626 237 G HN 0.796 nan 8.290 nan 0.000 0.509 238 D N 0.283 120.596 120.400 -0.146 0.000 2.388 238 D HA 0.447 5.072 4.640 -0.024 0.000 0.221 238 D C 1.754 177.972 176.300 -0.137 0.000 1.133 238 D CA 0.726 54.657 54.000 -0.116 0.000 0.831 238 D CB -0.259 40.488 40.800 -0.088 0.000 0.962 238 D HN 1.613 nan 8.370 nan 0.000 0.502 239 G N 0.071 108.757 108.800 -0.190 0.000 2.284 239 G HA2 -0.301 3.645 3.960 -0.024 0.000 0.230 239 G HA3 -0.301 3.645 3.960 -0.024 0.000 0.230 239 G C 0.678 175.463 174.900 -0.190 0.000 1.021 239 G CA 0.475 45.457 45.100 -0.198 0.000 0.619 239 G HN 0.801 nan 8.290 nan 0.000 0.510 240 T N -1.445 112.996 114.554 -0.189 0.000 2.852 240 T HA 0.772 5.108 4.350 -0.024 0.000 0.281 240 T C -0.038 174.395 174.700 -0.445 0.000 0.993 240 T CA -0.319 61.703 62.100 -0.130 0.000 0.933 240 T CB 1.896 70.713 68.868 -0.085 0.000 1.187 240 T HN 0.514 nan 8.240 nan 0.000 0.559 241 F N -0.403 119.271 119.950 -0.461 0.000 2.650 241 F HA 0.579 5.091 4.527 -0.024 0.000 0.320 241 F C -0.218 175.021 175.800 -0.935 0.000 1.091 241 F CA -0.927 56.707 58.000 -0.610 0.000 0.962 241 F CB 2.462 41.098 39.000 -0.607 0.000 1.363 241 F HN 0.697 nan 8.300 nan 0.000 0.482 242 Q N 0.934 120.654 119.800 -0.133 0.000 2.456 242 Q HA 0.701 5.026 4.340 -0.024 0.000 0.284 242 Q C -1.667 174.599 176.000 0.444 0.000 1.061 242 Q CA -1.368 54.574 55.803 0.231 0.000 0.799 242 Q CB 3.785 32.692 28.738 0.283 0.000 1.445 242 Q HN 0.547 nan 8.270 nan 0.000 0.411 243 K N 0.800 121.496 120.400 0.493 0.000 2.579 243 K HA 0.579 4.885 4.320 -0.024 0.000 0.284 243 K C -1.977 174.707 176.600 0.140 0.000 0.990 243 K CA -0.644 55.770 56.287 0.211 0.000 0.880 243 K CB 2.060 34.675 32.500 0.192 0.000 1.488 243 K HN 0.789 nan 8.250 nan 0.000 0.425 244 W N 0.470 121.682 121.300 -0.147 0.000 3.118 244 W HA 0.812 5.457 4.660 -0.024 0.000 0.328 244 W C -2.062 174.318 176.519 -0.232 0.000 1.239 244 W CA -1.059 56.064 57.345 -0.369 0.000 1.176 244 W CB 1.267 30.090 29.460 -1.062 0.000 1.433 244 W HN 0.714 nan 8.180 nan 0.000 0.562 245 A N 2.099 125.099 122.820 0.300 0.000 2.427 245 A HA 0.677 4.983 4.320 -0.024 0.000 0.298 245 A C -0.811 177.138 177.584 0.608 0.000 1.036 245 A CA -0.417 51.826 52.037 0.343 0.000 0.701 245 A CB 1.553 20.653 19.000 0.167 0.000 1.250 245 A HN 0.947 nan 8.150 nan 0.000 0.412 246 S N 0.815 116.825 115.700 0.517 0.000 2.532 246 S HA 0.868 5.323 4.470 -0.024 0.000 0.301 246 S C -0.246 174.343 174.600 -0.019 0.000 1.083 246 S CA -0.135 58.206 58.200 0.235 0.000 1.025 246 S CB 1.360 64.596 63.200 0.061 0.000 1.056 246 S HN 2.011 nan 8.310 nan 0.000 0.494 247 V N -0.537 119.116 119.914 -0.435 0.000 2.914 247 V HA 0.890 4.996 4.120 -0.024 0.000 0.314 247 V C -0.692 175.142 176.094 -0.434 0.000 1.084 247 V CA -1.024 61.006 62.300 -0.450 0.000 0.963 247 V CB 1.401 32.843 31.823 -0.634 0.000 1.025 247 V HN 0.864 nan 8.190 nan 0.000 0.432 248 V N 3.046 122.776 119.914 -0.307 0.000 2.384 248 V HA 0.857 4.963 4.120 -0.024 0.000 0.287 248 V C 0.169 176.075 176.094 -0.312 0.000 1.020 248 V CA -0.132 61.995 62.300 -0.288 0.000 0.850 248 V CB 0.751 32.465 31.823 -0.182 0.000 0.987 248 V HN 1.313 nan 8.190 nan 0.000 0.436 249 V N 2.177 121.853 119.914 -0.398 0.000 3.182 249 V HA 0.800 4.906 4.120 -0.024 0.000 0.308 249 V C -2.923 172.986 176.094 -0.308 0.000 1.240 249 V CA -2.546 59.490 62.300 -0.440 0.000 1.063 249 V CB 2.580 33.787 31.823 -1.027 0.000 1.076 249 V HN 0.624 nan 8.190 nan 0.000 0.446 250 P HA 0.284 nan 4.420 nan 0.000 0.282 250 P C -0.522 176.711 177.300 -0.111 0.000 1.262 250 P CA -0.121 62.908 63.100 -0.117 0.000 0.773 250 P CB 1.032 32.711 31.700 -0.036 0.000 0.879 251 L N 1.345 122.506 121.223 -0.103 0.000 2.453 251 L HA 0.580 4.905 4.340 -0.024 0.000 0.261 251 L C 1.158 178.036 176.870 0.014 0.000 1.179 251 L CA 0.572 55.381 54.840 -0.052 0.000 0.813 251 L CB -0.992 41.025 42.059 -0.071 0.000 1.110 251 L HN 0.772 nan 8.230 nan 0.000 0.466 252 G N 2.021 110.859 108.800 0.064 0.000 2.420 252 G HA2 -0.263 3.682 3.960 -0.024 0.000 0.221 252 G HA3 -0.263 3.682 3.960 -0.024 0.000 0.221 252 G C 0.689 175.654 174.900 0.109 0.000 1.117 252 G CA 0.288 45.438 45.100 0.083 0.000 0.657 252 G HN 0.661 nan 8.290 nan 0.000 0.512 253 K N 1.081 121.542 120.400 0.102 0.000 3.016 253 K HA 0.396 4.702 4.320 -0.024 0.000 0.226 253 K C 0.478 177.206 176.600 0.213 0.000 1.245 253 K CA -0.122 56.255 56.287 0.151 0.000 1.174 253 K CB 0.653 33.242 32.500 0.148 0.000 1.572 253 K HN 0.398 nan 8.250 nan 0.000 0.462 254 E N 0.124 120.461 120.200 0.229 0.000 2.447 254 E HA -0.079 4.256 4.350 -0.024 0.000 0.195 254 E C 1.111 177.929 176.600 0.364 0.000 1.028 254 E CA 0.508 57.082 56.400 0.290 0.000 0.876 254 E CB 0.378 30.305 29.700 0.379 0.000 0.885 254 E HN 0.259 nan 8.360 nan 0.000 0.500 255 Q N 0.292 120.266 119.800 0.290 0.000 2.230 255 Q HA -0.023 4.302 4.340 -0.024 0.000 0.202 255 Q C 1.333 177.470 176.000 0.229 0.000 0.963 255 Q CA 0.788 56.730 55.803 0.232 0.000 0.866 255 Q CB -0.081 28.750 28.738 0.156 0.000 0.931 255 Q HN 0.129 nan 8.270 nan 0.000 0.452 256 N N -0.463 118.393 118.700 0.260 0.000 2.348 256 N HA -0.111 4.615 4.740 -0.024 0.000 0.185 256 N C -0.603 174.909 175.510 0.003 0.000 1.019 256 N CA 0.905 54.038 53.050 0.138 0.000 0.880 256 N CB 0.061 38.645 38.487 0.161 0.000 0.965 256 N HN 0.275 nan 8.380 nan 0.000 0.437 257 Y N -1.209 119.194 120.300 0.172 0.000 2.409 257 Y HA 0.471 5.007 4.550 -0.024 0.000 0.339 257 Y C 0.550 176.691 175.900 0.401 0.000 1.033 257 Y CA -0.919 57.333 58.100 0.253 0.000 1.094 257 Y CB 2.058 40.604 38.460 0.144 0.000 1.210 257 Y HN -0.322 nan 8.280 nan 0.000 0.456 258 T N 1.600 116.515 114.554 0.601 0.000 2.993 258 T HA 0.417 4.753 4.350 -0.024 0.000 0.312 258 T C -1.579 173.195 174.700 0.123 0.000 1.115 258 T CA -0.557 61.772 62.100 0.382 0.000 1.027 258 T CB 0.643 69.618 68.868 0.178 0.000 1.116 258 T HN 0.873 nan 8.240 nan 0.000 0.464 259 c N 5.175 123.595 118.600 -0.299 0.000 2.341 259 c HA 0.860 5.416 4.570 -0.024 0.000 0.338 259 c C -0.124 173.758 174.090 -0.348 0.000 1.257 259 c CA -0.451 55.406 56.329 -0.786 0.000 1.883 259 c CB -0.167 41.607 42.510 -1.226 0.000 2.334 259 c HN 1.049 nan 8.230 nan 0.000 0.524 260 R N 3.514 123.849 120.500 -0.274 0.000 2.750 260 R HA 0.780 5.106 4.340 -0.024 0.000 0.281 260 R C -1.558 174.645 176.300 -0.162 0.000 0.972 260 R CA -0.614 55.367 56.100 -0.198 0.000 0.912 260 R CB 2.283 32.500 30.300 -0.138 0.000 1.187 260 R HN 0.603 nan 8.270 nan 0.000 0.464 261 V N 3.252 123.008 119.914 -0.262 0.000 2.531 261 V HA 0.394 4.500 4.120 -0.024 0.000 0.301 261 V C -1.374 174.576 176.094 -0.239 0.000 1.034 261 V CA -0.896 61.316 62.300 -0.146 0.000 0.865 261 V CB 1.435 33.180 31.823 -0.130 0.000 0.995 261 V HN 0.615 nan 8.190 nan 0.000 0.424 262 Y N 3.667 123.915 120.300 -0.087 0.000 2.328 262 Y HA 0.676 5.211 4.550 -0.024 0.000 0.333 262 Y C 0.105 175.992 175.900 -0.021 0.000 0.958 262 Y CA -0.466 57.601 58.100 -0.055 0.000 1.167 262 Y CB 1.168 39.586 38.460 -0.070 0.000 1.151 262 Y HN 0.676 nan 8.280 nan 0.000 0.470 263 H N 2.433 121.501 119.070 -0.004 0.000 3.026 263 H HA 0.180 4.722 4.556 -0.024 0.000 0.352 263 H C 0.317 175.635 175.328 -0.016 0.000 1.090 263 H CA -0.404 55.617 56.048 -0.046 0.000 1.268 263 H CB 1.737 31.437 29.762 -0.103 0.000 1.816 263 H HN 0.847 nan 8.280 nan 0.000 0.518 264 E N 2.573 122.524 120.200 -0.415 0.000 2.149 264 E HA -0.229 4.107 4.350 -0.024 0.000 0.215 264 E C 1.541 178.125 176.600 -0.026 0.000 1.055 264 E CA 2.016 58.279 56.400 -0.229 0.000 0.870 264 E CB -0.087 29.420 29.700 -0.323 0.000 0.764 264 E HN 0.737 nan 8.360 nan 0.000 0.463 265 G N -0.264 108.629 108.800 0.155 0.000 3.026 265 G HA2 0.089 4.035 3.960 -0.024 0.000 0.208 265 G HA3 0.089 4.035 3.960 -0.024 0.000 0.208 265 G C 0.035 175.032 174.900 0.161 0.000 1.169 265 G CA -0.291 44.932 45.100 0.206 0.000 0.788 265 G HN -0.072 nan 8.290 nan 0.000 0.533 266 L N 1.542 122.845 121.223 0.133 0.000 2.276 266 L HA 0.365 4.691 4.340 -0.024 0.000 0.286 266 L C -0.741 176.148 176.870 0.032 0.000 1.061 266 L CA -2.464 52.417 54.840 0.067 0.000 0.807 266 L CB 1.611 43.693 42.059 0.038 0.000 1.177 266 L HN -0.104 nan 8.230 nan 0.000 0.429 267 P HA -0.180 nan 4.420 nan 0.000 0.218 267 P C -0.455 176.842 177.300 -0.006 0.000 1.152 267 P CA 1.240 64.346 63.100 0.010 0.000 0.857 267 P CB 0.294 31.999 31.700 0.009 0.000 0.787 268 E N -3.235 116.952 120.200 -0.021 0.000 2.409 268 E HA 0.447 4.783 4.350 -0.024 0.000 0.280 268 E C -3.276 173.264 176.600 -0.099 0.000 1.079 268 E CA -2.510 53.860 56.400 -0.050 0.000 0.840 268 E CB 0.184 29.855 29.700 -0.047 0.000 1.309 268 E HN -0.265 nan 8.360 nan 0.000 0.447 269 P HA -0.034 nan 4.420 nan 0.000 0.269 269 P C -0.722 176.443 177.300 -0.225 0.000 1.205 269 P CA 0.233 63.128 63.100 -0.341 0.000 0.780 269 P CB 0.374 31.715 31.700 -0.597 0.000 0.858 270 L N 1.624 122.712 121.223 -0.225 0.000 2.289 270 L HA 0.344 4.670 4.340 -0.024 0.000 0.285 270 L C 0.292 177.069 176.870 -0.155 0.000 1.049 270 L CA -0.215 54.542 54.840 -0.139 0.000 0.804 270 L CB 1.048 43.052 42.059 -0.093 0.000 1.195 270 L HN 0.310 nan 8.230 nan 0.000 0.428 271 T N 4.826 119.319 114.554 -0.101 0.000 2.779 271 T HA 0.710 5.046 4.350 -0.024 0.000 0.280 271 T C -0.426 174.252 174.700 -0.037 0.000 0.987 271 T CA -0.558 61.494 62.100 -0.079 0.000 0.966 271 T CB 1.245 70.081 68.868 -0.053 0.000 0.933 271 T HN 0.466 nan 8.240 nan 0.000 0.442 272 L N 0.346 121.552 121.223 -0.027 0.000 2.472 272 L HA 0.806 5.132 4.340 -0.024 0.000 0.260 272 L C -0.924 176.002 176.870 0.094 0.000 0.963 272 L CA -1.352 53.506 54.840 0.029 0.000 0.829 272 L CB 2.191 44.275 42.059 0.042 0.000 1.348 272 L HN 0.371 nan 8.230 nan 0.000 0.408 273 R N 0.730 121.317 120.500 0.146 0.000 2.832 273 R HA 0.382 4.708 4.340 -0.024 0.000 0.271 273 R C -1.525 174.948 176.300 0.288 0.000 0.996 273 R CA -0.690 55.567 56.100 0.260 0.000 0.977 273 R CB 2.069 32.493 30.300 0.207 0.000 1.168 273 R HN 0.790 nan 8.270 nan 0.000 0.482 274 W N 3.068 124.520 121.300 0.253 0.000 2.397 274 W HA -0.019 4.626 4.660 -0.024 0.000 0.327 274 W C -0.575 176.014 176.519 0.117 0.000 1.421 274 W CA 0.135 57.606 57.345 0.209 0.000 1.288 274 W CB 0.448 30.048 29.460 0.234 0.000 1.312 274 W HN 0.389 nan 8.180 nan 0.000 0.559 275 E N 9.129 128.786 120.200 -0.904 0.000 2.081 275 E HA 0.145 4.481 4.350 -0.024 0.000 0.281 275 E C -1.594 174.096 176.600 -1.517 0.000 0.986 275 E CA -1.686 54.162 56.400 -0.920 0.000 0.796 275 E CB 0.403 29.869 29.700 -0.391 0.000 1.085 275 E HN 0.301 nan 8.360 nan 0.000 0.398 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.415 63.100 -1.141 0.000 0.800 276 P CB 0.000 31.359 31.700 -0.568 0.000 0.726