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 2hoy_1_B DATA FIRST_RESID 7 DATA SEQUENCE FKTIKSDEIF AAAQKLMPGG VSSPVRAFKS VGGQPIVFDR VKDAYAWDVD DATA SEQUENCE GNRYIDYVGT WGPAICGHAH PEVIEALKVA MEKGTSFGAP CALENVLAEM DATA SEQUENCE VNDAVPSIEM VRFVNSGTEA CMAVLRIMRA YTGRDKIIKF EGXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXNTLT TPYNDLEAVK ALFAENPGEI DATA SEQUENCE AGVILEPIVG NSGFIVPDAG FLEGLREITL EHDALLVFDE VMTGFRIAYG DATA SEQUENCE GVQEKFGVTP DLTTLGKIIG GGLPVGAYGG KREIMQLVAP AGPMYQAGTL DATA SEQUENCE SGNPLAMTAG IKTLELLRQP GTYEYLDQIT KRLSDGLLAI AQETGHAACG DATA SEQUENCE GQVSGMFGFF FTEGPVHNYE DAKKSDLQKF SRFHRGMLEQ GIYLAPSQFE DATA SEQUENCE AGFTSLAHTE EDIDATLAAA RTVMSAL 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.817 175.800 0.028 0.000 0.967 7 F CA 0.000 58.006 58.000 0.010 0.000 1.383 7 F CB 0.000 39.014 39.000 0.023 0.000 1.145 8 K N 1.519 121.754 120.400 -0.276 0.000 2.156 8 K HA 0.762 6.441 4.320 2.265 0.000 0.271 8 K C -0.075 176.283 176.600 -0.403 0.000 0.995 8 K CA -0.164 55.969 56.287 -0.256 0.000 0.890 8 K CB 1.689 34.116 32.500 -0.122 0.000 1.073 8 K HN 0.432 nan 8.250 nan 0.000 0.454 9 T N 0.101 114.481 114.554 -0.290 0.000 3.393 9 T HA 0.177 5.886 4.350 2.265 0.000 0.298 9 T C 1.140 175.784 174.700 -0.093 0.000 1.004 9 T CA -0.519 61.444 62.100 -0.228 0.000 0.956 9 T CB -0.223 68.508 68.868 -0.229 0.000 1.182 9 T HN 0.490 nan 8.240 nan 0.000 0.497 10 I N 1.724 122.251 120.570 -0.071 0.000 2.151 10 I HA -0.131 5.399 4.170 2.265 0.000 0.243 10 I C 2.369 178.481 176.117 -0.009 0.000 1.080 10 I CA 1.366 62.650 61.300 -0.028 0.000 1.339 10 I CB -0.863 37.123 38.000 -0.024 0.000 1.039 10 I HN 0.260 nan 8.210 nan 0.000 0.409 11 K N 0.688 121.081 120.400 -0.012 0.000 2.057 11 K HA -0.030 5.649 4.320 2.265 0.000 0.206 11 K C 2.306 178.920 176.600 0.024 0.000 1.050 11 K CA 1.063 57.355 56.287 0.007 0.000 0.935 11 K CB -0.697 31.807 32.500 0.007 0.000 0.715 11 K HN 0.233 nan 8.250 nan 0.000 0.439 12 S N 1.797 117.506 115.700 0.015 0.000 2.368 12 S HA -0.137 5.692 4.470 2.265 0.000 0.225 12 S C 1.396 176.036 174.600 0.067 0.000 1.030 12 S CA 1.476 59.693 58.200 0.028 0.000 0.999 12 S CB -0.225 62.970 63.200 -0.009 0.000 0.844 12 S HN 0.287 nan 8.310 nan 0.000 0.459 13 D N 1.179 121.613 120.400 0.057 0.000 2.117 13 D HA -0.086 5.913 4.640 2.265 0.000 0.197 13 D C 1.977 178.336 176.300 0.099 0.000 0.987 13 D CA 0.964 55.025 54.000 0.101 0.000 0.829 13 D CB -0.323 40.516 40.800 0.065 0.000 0.961 13 D HN 0.520 nan 8.370 nan 0.000 0.460 14 E N 0.355 120.590 120.200 0.059 0.000 2.031 14 E HA -0.109 5.600 4.350 2.265 0.000 0.193 14 E C 2.414 179.042 176.600 0.047 0.000 0.994 14 E CA 0.543 56.967 56.400 0.040 0.000 0.800 14 E CB -0.044 29.671 29.700 0.025 0.000 0.752 14 E HN 0.277 nan 8.360 nan 0.000 0.447 15 I N 0.453 121.062 120.570 0.066 0.000 2.179 15 I HA -0.254 5.275 4.170 2.265 0.000 0.242 15 I C 2.348 178.535 176.117 0.117 0.000 1.088 15 I CA 0.897 62.242 61.300 0.075 0.000 1.357 15 I CB -0.235 37.811 38.000 0.077 0.000 1.051 15 I HN 0.094 nan 8.210 nan 0.000 0.409 16 F N 1.918 121.859 119.950 -0.015 0.000 2.186 16 F HA -0.151 5.741 4.527 2.275 0.000 0.299 16 F C 2.422 178.218 175.800 -0.008 0.000 1.090 16 F CA 1.039 59.028 58.000 -0.019 0.000 1.307 16 F CB -0.496 38.482 39.000 -0.037 0.000 1.019 16 F HN -0.007 nan 8.300 nan 0.000 0.489 17 A N 0.433 123.200 122.820 -0.089 0.000 1.877 17 A HA -0.056 5.623 4.320 2.265 0.000 0.216 17 A C 2.462 179.947 177.584 -0.165 0.000 1.186 17 A CA 1.925 53.856 52.037 -0.177 0.000 0.620 17 A CB -1.563 17.404 19.000 -0.054 0.000 0.822 17 A HN 0.457 nan 8.150 nan 0.000 0.443 18 A N -0.267 122.503 122.820 -0.083 0.000 1.930 18 A HA 0.199 5.878 4.320 2.265 0.000 0.217 18 A C 2.465 180.002 177.584 -0.078 0.000 1.175 18 A CA 1.905 53.905 52.037 -0.061 0.000 0.627 18 A CB -0.936 18.051 19.000 -0.022 0.000 0.815 18 A HN 1.073 nan 8.150 nan 0.000 0.443 19 A N -0.477 122.289 122.820 -0.090 0.000 1.940 19 A HA -0.237 5.442 4.320 2.265 0.000 0.219 19 A C 2.025 179.532 177.584 -0.129 0.000 1.176 19 A CA 1.674 53.667 52.037 -0.073 0.000 0.631 19 A CB -0.567 18.435 19.000 0.003 0.000 0.814 19 A HN 0.655 nan 8.150 nan 0.000 0.446 20 Q N -0.701 118.947 119.800 -0.254 0.000 2.437 20 Q HA -0.082 5.618 4.340 2.265 0.000 0.210 20 Q C 1.229 177.157 176.000 -0.121 0.000 0.972 20 Q CA 1.217 56.885 55.803 -0.225 0.000 0.903 20 Q CB -0.064 28.473 28.738 -0.336 0.000 0.967 20 Q HN 0.647 nan 8.270 nan 0.000 0.486 21 K N -0.546 119.797 120.400 -0.095 0.000 2.358 21 K HA 0.145 5.824 4.320 2.265 0.000 0.197 21 K C 1.116 177.693 176.600 -0.039 0.000 1.025 21 K CA 0.134 56.386 56.287 -0.059 0.000 1.104 21 K CB 0.702 33.171 32.500 -0.052 0.000 0.855 21 K HN 0.112 nan 8.250 nan 0.000 0.531 22 L N -0.651 120.549 121.223 -0.038 0.000 2.624 22 L HA 0.322 6.022 4.340 2.265 0.000 0.222 22 L C 0.510 177.373 176.870 -0.012 0.000 1.046 22 L CA 0.086 54.914 54.840 -0.020 0.000 0.872 22 L CB 0.320 42.371 42.059 -0.014 0.000 1.190 22 L HN 0.049 nan 8.230 nan 0.000 0.487 23 M N -0.332 119.260 119.600 -0.013 0.000 2.572 23 M HA 0.424 6.263 4.480 2.265 0.000 0.299 23 M C -2.585 173.716 176.300 0.000 0.000 1.205 23 M CA -1.796 53.505 55.300 0.002 0.000 0.876 23 M CB 2.048 34.659 32.600 0.018 0.000 1.728 23 M HN -0.375 nan 8.290 nan 0.000 0.458 24 P HA 0.065 nan 4.420 nan 0.000 0.256 24 P C 0.707 178.026 177.300 0.033 0.000 1.189 24 P CA 1.219 64.328 63.100 0.015 0.000 0.808 24 P CB -0.005 31.706 31.700 0.018 0.000 0.793 25 G N 3.635 112.448 108.800 0.022 0.000 2.155 25 G HA2 -0.186 5.133 3.960 2.265 0.000 0.257 25 G HA3 -0.186 5.133 3.960 2.265 0.000 0.257 25 G C 0.881 175.828 174.900 0.078 0.000 0.983 25 G CA 0.360 45.494 45.100 0.057 0.000 0.676 25 G HN 0.961 nan 8.290 nan 0.000 0.528 26 G N -2.434 106.368 108.800 0.004 0.000 2.203 26 G HA2 0.131 5.450 3.960 2.265 0.000 0.263 26 G HA3 0.131 5.450 3.960 2.265 0.000 0.263 26 G C 0.878 175.893 174.900 0.191 0.000 1.012 26 G CA 1.663 46.769 45.100 0.010 0.000 0.749 26 G HN 2.447 nan 8.290 nan 0.000 0.512 27 V N -5.323 114.683 119.914 0.153 0.000 3.181 27 V HA 0.900 6.380 4.120 2.265 0.000 0.308 27 V C 0.724 176.866 176.094 0.081 0.000 1.214 27 V CA 0.329 62.713 62.300 0.140 0.000 1.053 27 V CB 1.429 33.351 31.823 0.165 0.000 1.069 27 V HN 0.247 nan 8.190 nan 0.000 0.441 28 S N 0.273 116.011 115.700 0.064 0.000 2.503 28 S HA 0.322 6.151 4.470 2.265 0.000 0.215 28 S C 0.656 175.271 174.600 0.025 0.000 1.003 28 S CA 0.801 59.025 58.200 0.039 0.000 0.910 28 S CB 0.146 63.366 63.200 0.034 0.000 0.790 28 S HN 0.966 nan 8.310 nan 0.000 0.514 29 S N 0.415 116.133 115.700 0.030 0.000 2.614 29 S HA 0.417 6.246 4.470 2.265 0.000 0.275 29 S C -2.372 172.242 174.600 0.024 0.000 1.161 29 S CA -1.458 56.742 58.200 -0.001 0.000 0.969 29 S CB 1.399 64.570 63.200 -0.047 0.000 1.059 29 S HN -0.164 nan 8.310 nan 0.000 0.482 30 P HA -0.175 nan 4.420 nan 0.000 0.219 30 P C 1.510 178.851 177.300 0.068 0.000 1.161 30 P CA 0.993 64.119 63.100 0.043 0.000 0.909 30 P CB 0.089 31.800 31.700 0.017 0.000 0.793 31 V N -0.236 119.695 119.914 0.028 0.000 2.546 31 V HA -0.273 5.206 4.120 2.265 0.000 0.254 31 V C 2.148 178.357 176.094 0.191 0.000 1.076 31 V CA 1.808 64.149 62.300 0.068 0.000 1.087 31 V CB -0.808 30.989 31.823 -0.042 0.000 0.674 31 V HN 0.094 nan 8.190 nan 0.000 0.470 32 R N -0.026 120.588 120.500 0.189 0.000 2.280 32 R HA 0.050 5.749 4.340 2.265 0.000 0.207 32 R C 2.103 178.530 176.300 0.212 0.000 1.043 32 R CA 0.959 57.209 56.100 0.250 0.000 1.006 32 R CB -0.395 29.994 30.300 0.149 0.000 0.885 32 R HN 0.562 nan 8.270 nan 0.000 0.467 33 A N 0.355 123.296 122.820 0.201 0.000 2.209 33 A HA -0.044 5.635 4.320 2.265 0.000 0.212 33 A C 0.343 178.070 177.584 0.238 0.000 1.158 33 A CA 0.271 52.412 52.037 0.173 0.000 0.742 33 A CB -0.326 18.820 19.000 0.243 0.000 0.790 33 A HN 0.380 nan 8.150 nan 0.000 0.472 34 F N -1.915 118.023 119.950 -0.020 0.000 2.973 34 F HA -0.288 5.650 4.527 2.352 0.000 0.299 34 F C 1.552 177.360 175.800 0.013 0.000 0.737 34 F CA 0.793 58.774 58.000 -0.033 0.000 1.151 34 F CB -1.622 37.325 39.000 -0.087 0.000 1.440 34 F HN 0.226 nan 8.300 nan 0.000 0.367 35 K N 0.069 120.587 120.400 0.197 0.000 2.089 35 K HA -0.195 5.484 4.320 2.265 0.000 0.210 35 K C 1.945 178.614 176.600 0.115 0.000 1.048 35 K CA 1.838 58.216 56.287 0.152 0.000 0.926 35 K CB -0.684 31.897 32.500 0.134 0.000 0.714 35 K HN 0.541 nan 8.250 nan 0.000 0.448 36 S N -0.141 115.613 115.700 0.090 0.000 2.754 36 S HA 0.091 5.920 4.470 2.265 0.000 0.223 36 S C 0.947 175.585 174.600 0.064 0.000 0.951 36 S CA -0.122 58.133 58.200 0.093 0.000 0.954 36 S CB 0.416 63.687 63.200 0.118 0.000 0.780 36 S HN 0.027 nan 8.310 nan 0.000 0.509 37 V N -0.450 119.469 119.914 0.008 0.000 3.590 37 V HA 0.530 6.009 4.120 2.265 0.000 0.389 37 V C 0.948 177.050 176.094 0.014 0.000 1.545 37 V CA 0.376 62.635 62.300 -0.069 0.000 1.448 37 V CB 0.279 31.842 31.823 -0.433 0.000 1.105 37 V HN 0.675 nan 8.190 nan 0.000 0.537 38 G N -0.036 108.826 108.800 0.103 0.000 2.796 38 G HA2 0.141 5.460 3.960 2.265 0.000 0.198 38 G HA3 0.141 5.460 3.960 2.265 0.000 0.198 38 G C 1.337 176.347 174.900 0.183 0.000 1.062 38 G CA 0.578 45.768 45.100 0.150 0.000 0.752 38 G HN 1.758 nan 8.290 nan 0.000 0.487 39 G N -0.688 108.256 108.800 0.239 0.000 2.157 39 G HA2 -0.173 5.146 3.960 2.265 0.000 0.239 39 G HA3 -0.173 5.146 3.960 2.265 0.000 0.239 39 G C 0.238 175.223 174.900 0.142 0.000 0.982 39 G CA 0.964 46.196 45.100 0.221 0.000 0.650 39 G HN 1.144 nan 8.290 nan 0.000 0.527 40 Q N 1.030 120.897 119.800 0.113 0.000 2.788 40 Q HA 0.276 5.975 4.340 2.265 0.000 0.278 40 Q C -2.333 173.424 176.000 -0.405 0.000 1.126 40 Q CA -1.401 54.373 55.803 -0.048 0.000 1.017 40 Q CB 1.940 30.733 28.738 0.090 0.000 1.219 40 Q HN 0.497 nan 8.270 nan 0.000 0.503 41 P HA 0.124 nan 4.420 nan 0.000 0.270 41 P C 0.126 176.925 177.300 -0.834 0.000 1.223 41 P CA -0.210 61.845 63.100 -1.742 0.000 0.785 41 P CB 1.029 31.852 31.700 -1.462 0.000 0.923 42 I N -0.986 119.235 120.570 -0.581 0.000 2.412 42 I HA 0.431 5.961 4.170 2.265 0.000 0.296 42 I C -0.702 175.387 176.117 -0.045 0.000 0.987 42 I CA -1.275 59.945 61.300 -0.133 0.000 1.180 42 I CB 1.891 39.947 38.000 0.094 0.000 1.340 42 I HN -0.076 nan 8.210 nan 0.000 0.455 43 V N 7.077 127.011 119.914 0.033 0.000 2.385 43 V HA 0.311 5.790 4.120 2.265 0.000 0.269 43 V C 0.158 176.409 176.094 0.261 0.000 1.043 43 V CA -0.144 62.208 62.300 0.087 0.000 0.906 43 V CB 0.452 32.314 31.823 0.065 0.000 0.995 43 V HN 0.570 nan 8.190 nan 0.000 0.467 44 F N 3.019 122.933 119.950 -0.060 0.000 2.410 44 F HA 0.162 6.045 4.527 2.260 0.000 0.334 44 F C 1.395 177.195 175.800 0.000 0.000 1.134 44 F CA -0.145 57.827 58.000 -0.048 0.000 1.227 44 F CB 1.207 40.150 39.000 -0.095 0.000 1.194 44 F HN 0.599 nan 8.300 nan 0.000 0.571 45 D N 0.964 121.471 120.400 0.179 0.000 2.626 45 D HA 0.060 6.060 4.640 2.265 0.000 0.274 45 D C -0.010 176.339 176.300 0.082 0.000 1.045 45 D CA 0.470 54.534 54.000 0.107 0.000 0.925 45 D CB 0.823 41.665 40.800 0.069 0.000 1.260 45 D HN 0.680 nan 8.370 nan 0.000 0.490 46 R N -0.221 120.333 120.500 0.091 0.000 2.690 46 R HA 0.508 6.207 4.340 2.265 0.000 0.269 46 R C -1.340 175.037 176.300 0.129 0.000 1.037 46 R CA -0.948 55.192 56.100 0.066 0.000 0.877 46 R CB 1.551 31.835 30.300 -0.027 0.000 1.255 46 R HN -0.124 nan 8.270 nan 0.000 0.467 47 V N -1.643 118.310 119.914 0.065 0.000 2.876 47 V HA 0.841 6.320 4.120 2.265 0.000 0.312 47 V C -0.857 175.337 176.094 0.167 0.000 1.085 47 V CA -0.863 61.438 62.300 0.002 0.000 0.945 47 V CB 2.000 33.444 31.823 -0.632 0.000 1.017 47 V HN 0.987 nan 8.190 nan 0.000 0.428 48 K N 2.170 122.796 120.400 0.376 0.000 2.561 48 K HA 0.446 6.125 4.320 2.265 0.000 0.254 48 K C -0.613 176.164 176.600 0.294 0.000 0.942 48 K CA -0.143 56.355 56.287 0.351 0.000 0.818 48 K CB 1.801 34.499 32.500 0.330 0.000 1.306 48 K HN 0.994 nan 8.250 nan 0.000 0.435 49 D N 1.346 121.834 120.400 0.148 0.000 3.996 49 D HA -0.298 5.701 4.640 2.265 0.000 0.140 49 D C 0.418 176.591 176.300 -0.212 0.000 0.829 49 D CA 2.225 56.199 54.000 -0.044 0.000 1.111 49 D CB -1.054 39.705 40.800 -0.068 0.000 0.516 49 D HN 0.634 nan 8.370 nan 0.000 0.517 50 A N 0.216 122.633 122.820 -0.673 0.000 2.465 50 A HA 0.385 6.064 4.320 2.265 0.000 0.255 50 A C -0.127 176.895 177.584 -0.937 0.000 1.274 50 A CA 0.039 51.483 52.037 -0.987 0.000 0.920 50 A CB -0.008 18.056 19.000 -1.559 0.000 1.033 50 A HN 0.351 nan 8.150 nan 0.000 0.516 51 Y N -1.461 118.720 120.300 -0.199 0.000 2.587 51 Y HA 0.712 6.620 4.550 2.263 0.000 0.337 51 Y C 0.373 176.011 175.900 -0.437 0.000 1.065 51 Y CA -0.935 56.902 58.100 -0.439 0.000 1.126 51 Y CB 1.649 39.608 38.460 -0.834 0.000 1.279 51 Y HN 0.107 nan 8.280 nan 0.000 0.489 52 A N 1.084 123.608 122.820 -0.492 0.000 2.449 52 A HA 0.663 6.342 4.320 2.265 0.000 0.302 52 A C -1.928 175.302 177.584 -0.589 0.000 1.048 52 A CA -0.637 51.054 52.037 -0.576 0.000 0.708 52 A CB 1.220 19.615 19.000 -1.009 0.000 1.274 52 A HN 0.747 nan 8.150 nan 0.000 0.410 53 W N 1.614 122.707 121.300 -0.344 0.000 2.587 53 W HA 0.278 6.300 4.660 2.271 0.000 0.324 53 W C -0.792 175.625 176.519 -0.169 0.000 1.040 53 W CA -0.506 56.729 57.345 -0.184 0.000 1.222 53 W CB 1.850 31.230 29.460 -0.132 0.000 1.381 53 W HN 0.735 nan 8.180 nan 0.000 0.483 54 D N 0.587 121.084 120.400 0.162 0.000 2.354 54 D HA 0.001 6.000 4.640 2.265 0.000 0.238 54 D C 1.322 177.693 176.300 0.118 0.000 1.250 54 D CA 0.287 54.379 54.000 0.153 0.000 0.911 54 D CB 1.547 42.454 40.800 0.179 0.000 1.163 54 D HN 0.184 nan 8.370 nan 0.000 0.456 55 V N -1.673 118.297 119.914 0.092 0.000 3.573 55 V HA 0.045 5.524 4.120 2.265 0.000 0.270 55 V C 0.873 176.987 176.094 0.035 0.000 1.221 55 V CA 0.822 63.159 62.300 0.061 0.000 1.163 55 V CB -0.093 31.763 31.823 0.054 0.000 0.847 55 V HN 0.301 nan 8.190 nan 0.000 0.468 56 D N 0.823 121.242 120.400 0.031 0.000 2.369 56 D HA 0.271 6.270 4.640 2.265 0.000 0.211 56 D C 1.835 178.139 176.300 0.007 0.000 1.077 56 D CA 1.050 55.048 54.000 -0.004 0.000 0.842 56 D CB 1.108 41.877 40.800 -0.051 0.000 0.947 56 D HN 0.655 nan 8.370 nan 0.000 0.509 57 G N 1.523 110.353 108.800 0.050 0.000 2.175 57 G HA2 -0.262 5.057 3.960 2.265 0.000 0.244 57 G HA3 -0.262 5.057 3.960 2.265 0.000 0.244 57 G C 0.148 175.105 174.900 0.096 0.000 0.982 57 G CA -0.329 44.820 45.100 0.082 0.000 0.641 57 G HN 0.306 nan 8.290 nan 0.000 0.527 58 N N 0.614 119.323 118.700 0.015 0.000 2.492 58 N HA 0.434 6.533 4.740 2.265 0.000 0.262 58 N C 0.359 175.675 175.510 -0.323 0.000 1.202 58 N CA -0.084 52.873 53.050 -0.155 0.000 0.926 58 N CB 0.515 38.886 38.487 -0.192 0.000 1.078 58 N HN 0.280 nan 8.380 nan 0.000 0.454 59 R N 2.489 122.655 120.500 -0.556 0.000 2.460 59 R HA 0.345 6.044 4.340 2.265 0.000 0.303 59 R C -1.516 174.275 176.300 -0.847 0.000 0.968 59 R CA -0.324 55.256 56.100 -0.867 0.000 0.889 59 R CB 0.560 30.367 30.300 -0.821 0.000 1.123 59 R HN 0.564 nan 8.270 nan 0.000 0.455 60 Y N 2.623 122.615 120.300 -0.513 0.000 2.536 60 Y HA 0.462 6.374 4.550 2.270 0.000 0.347 60 Y C 0.333 176.125 175.900 -0.180 0.000 1.000 60 Y CA -0.940 57.009 58.100 -0.252 0.000 1.051 60 Y CB 1.807 40.185 38.460 -0.136 0.000 1.259 60 Y HN 0.350 nan 8.280 nan 0.000 0.468 61 I N 2.512 123.146 120.570 0.106 0.000 2.301 61 I HA 0.098 5.628 4.170 2.265 0.000 0.292 61 I C -0.426 175.634 176.117 -0.096 0.000 1.046 61 I CA -0.285 61.015 61.300 -0.001 0.000 1.282 61 I CB 0.463 38.491 38.000 0.047 0.000 1.409 61 I HN 0.548 nan 8.210 nan 0.000 0.484 62 D N 6.206 126.490 120.400 -0.192 0.000 2.317 62 D HA 0.058 6.057 4.640 2.265 0.000 0.252 62 D C -0.375 175.836 176.300 -0.147 0.000 1.174 62 D CA 0.225 54.211 54.000 -0.023 0.000 0.866 62 D CB 0.647 41.509 40.800 0.103 0.000 1.127 62 D HN 0.303 nan 8.370 nan 0.000 0.467 63 Y N 2.472 122.946 120.300 0.290 0.000 2.696 63 Y HA 0.181 6.089 4.550 2.263 0.000 0.260 63 Y C 1.306 177.292 175.900 0.144 0.000 1.165 63 Y CA -0.246 57.989 58.100 0.225 0.000 1.189 63 Y CB 0.768 39.349 38.460 0.203 0.000 1.180 63 Y HN 0.278 nan 8.280 nan 0.000 0.538 64 V N -1.643 118.399 119.914 0.214 0.000 3.307 64 V HA 0.220 5.699 4.120 2.265 0.000 0.244 64 V C 1.578 177.666 176.094 -0.011 0.000 1.196 64 V CA 0.669 62.975 62.300 0.010 0.000 1.132 64 V CB -0.009 31.685 31.823 -0.215 0.000 0.875 64 V HN 0.443 nan 8.190 nan 0.000 0.468 65 G N 1.727 110.570 108.800 0.071 0.000 2.412 65 G HA2 -0.372 4.947 3.960 2.265 0.000 0.297 65 G HA3 -0.372 4.947 3.960 2.265 0.000 0.297 65 G C 0.612 175.503 174.900 -0.015 0.000 0.965 65 G CA 1.423 46.496 45.100 -0.044 0.000 1.134 65 G HN 0.880 nan 8.290 nan 0.000 0.511 66 T N -1.673 112.926 114.554 0.076 0.000 3.799 66 T HA -0.312 5.398 4.350 2.265 0.000 0.358 66 T C 1.115 175.875 174.700 0.099 0.000 0.759 66 T CA 2.266 64.404 62.100 0.063 0.000 1.869 66 T CB -1.768 67.226 68.868 0.210 0.000 1.837 66 T HN 2.082 nan 8.240 nan 0.000 0.762 67 W N -2.944 118.363 121.300 0.011 0.000 3.653 67 W HA -0.136 5.869 4.660 2.241 0.000 0.339 67 W C 1.309 177.487 176.519 -0.568 0.000 1.296 67 W CA 0.655 57.909 57.345 -0.151 0.000 0.693 67 W CB -1.986 27.475 29.460 0.001 0.000 2.388 67 W HN 1.291 nan 8.180 nan 0.000 1.300 68 G N -4.072 104.362 108.800 -0.610 0.000 2.436 68 G HA2 -0.260 5.059 3.960 2.265 0.000 0.204 68 G HA3 -0.260 5.059 3.960 2.265 0.000 0.204 68 G C -0.555 174.212 174.900 -0.223 0.000 1.026 68 G CA 0.008 44.742 45.100 -0.610 0.000 0.658 68 G HN 0.204 nan 8.290 nan 0.000 0.499 69 P HA 0.136 nan 4.420 nan 0.000 0.216 69 P C 1.613 178.884 177.300 -0.048 0.000 1.150 69 P CA 2.143 65.219 63.100 -0.041 0.000 0.837 69 P CB -0.101 31.603 31.700 0.008 0.000 0.786 70 A N -0.803 121.970 122.820 -0.078 0.000 2.305 70 A HA 0.016 5.695 4.320 2.265 0.000 0.236 70 A C 1.629 179.143 177.584 -0.116 0.000 1.392 70 A CA -0.022 51.938 52.037 -0.129 0.000 1.205 70 A CB -1.984 16.791 19.000 -0.375 0.000 0.881 70 A HN 0.197 nan 8.150 nan 0.000 0.558 71 I N -1.487 119.049 120.570 -0.056 0.000 2.454 71 I HA -0.231 5.298 4.170 2.265 0.000 0.254 71 I C 1.211 177.327 176.117 -0.001 0.000 1.156 71 I CA 1.356 62.646 61.300 -0.017 0.000 1.433 71 I CB 0.119 38.129 38.000 0.016 0.000 1.082 71 I HN 0.459 nan 8.210 nan 0.000 0.432 72 C N 1.971 121.273 119.300 0.004 0.000 2.693 72 C HA 0.555 6.374 4.460 2.265 0.000 0.286 72 C C 0.902 175.961 174.990 0.115 0.000 1.277 72 C CA 0.218 59.270 59.018 0.056 0.000 1.705 72 C CB -1.720 26.032 27.740 0.019 0.000 1.879 72 C HN 0.771 nan 8.230 nan 0.000 0.607 73 G N -0.015 108.796 108.800 0.018 0.000 2.587 73 G HA2 -0.058 5.261 3.960 2.265 0.000 0.686 73 G HA3 -0.058 5.261 3.960 2.265 0.000 0.686 73 G C -1.024 173.866 174.900 -0.017 0.000 1.236 73 G CA -0.922 44.160 45.100 -0.031 0.000 0.820 73 G HN 0.546 nan 8.290 nan 0.000 0.645 74 H N 0.205 119.289 119.070 0.023 0.000 2.652 74 H HA 0.491 6.405 4.556 2.263 0.000 0.349 74 H C 1.234 176.599 175.328 0.061 0.000 1.099 74 H CA 0.925 57.002 56.048 0.048 0.000 1.417 74 H CB 1.351 31.144 29.762 0.051 0.000 1.457 74 H HN 2.079 nan 8.280 nan 0.000 0.568 75 A N 2.278 125.226 122.820 0.215 0.000 2.560 75 A HA -0.256 5.423 4.320 2.265 0.000 0.299 75 A C 0.277 177.933 177.584 0.120 0.000 1.484 75 A CA 0.584 52.703 52.037 0.136 0.000 0.749 75 A CB -2.223 16.836 19.000 0.099 0.000 1.072 75 A HN 0.814 nan 8.150 nan 0.000 0.426 76 H N 0.320 119.416 119.070 0.042 0.000 3.034 76 H HA 0.132 6.047 4.556 2.264 0.000 0.324 76 H C -1.091 174.245 175.328 0.013 0.000 1.015 76 H CA -0.499 55.561 56.048 0.020 0.000 1.429 76 H CB 0.704 30.469 29.762 0.004 0.000 1.429 76 H HN 0.222 nan 8.280 nan 0.000 0.585 77 P HA -0.180 nan 4.420 nan 0.000 0.216 77 P C 1.047 178.450 177.300 0.172 0.000 1.157 77 P CA 1.698 64.847 63.100 0.081 0.000 0.880 77 P CB 0.290 31.980 31.700 -0.018 0.000 0.791 78 E N -0.881 119.531 120.200 0.353 0.000 2.150 78 E HA -0.087 5.622 4.350 2.265 0.000 0.193 78 E C 1.962 178.600 176.600 0.063 0.000 0.985 78 E CA 0.843 57.338 56.400 0.158 0.000 0.814 78 E CB -0.447 29.311 29.700 0.096 0.000 0.752 78 E HN 0.078 nan 8.360 nan 0.000 0.466 79 V N 1.485 121.439 119.914 0.065 0.000 2.307 79 V HA -0.230 5.249 4.120 2.265 0.000 0.245 79 V C 2.251 178.361 176.094 0.027 0.000 1.045 79 V CA 1.368 63.673 62.300 0.008 0.000 1.024 79 V CB -0.311 31.515 31.823 0.006 0.000 0.651 79 V HN 0.253 nan 8.190 nan 0.000 0.449 80 I N -0.385 120.219 120.570 0.055 0.000 2.226 80 I HA -0.197 5.332 4.170 2.265 0.000 0.245 80 I C 2.734 178.864 176.117 0.022 0.000 1.100 80 I CA 1.334 62.655 61.300 0.035 0.000 1.374 80 I CB -0.332 37.692 38.000 0.040 0.000 1.057 80 I HN 0.323 nan 8.210 nan 0.000 0.413 81 E N 0.951 121.169 120.200 0.030 0.000 2.077 81 E HA -0.215 5.494 4.350 2.265 0.000 0.193 81 E C 2.273 178.879 176.600 0.010 0.000 0.989 81 E CA 1.531 57.943 56.400 0.019 0.000 0.800 81 E CB -0.102 29.613 29.700 0.026 0.000 0.746 81 E HN 0.481 nan 8.360 nan 0.000 0.452 82 A N 0.853 123.677 122.820 0.007 0.000 1.902 82 A HA -0.137 5.543 4.320 2.265 0.000 0.217 82 A C 2.413 179.991 177.584 -0.010 0.000 1.181 82 A CA 1.050 53.085 52.037 -0.005 0.000 0.623 82 A CB -0.635 18.356 19.000 -0.015 0.000 0.818 82 A HN 0.223 nan 8.150 nan 0.000 0.443 83 L N -0.814 120.402 121.223 -0.011 0.000 2.056 83 L HA -0.187 5.512 4.340 2.265 0.000 0.207 83 L C 2.618 179.480 176.870 -0.013 0.000 1.078 83 L CA 1.602 56.432 54.840 -0.018 0.000 0.749 83 L CB -0.420 41.630 42.059 -0.016 0.000 0.901 83 L HN 0.360 nan 8.230 nan 0.000 0.433 84 K N -0.338 120.059 120.400 -0.005 0.000 2.032 84 K HA -0.168 5.511 4.320 2.265 0.000 0.209 84 K C 2.011 178.610 176.600 -0.001 0.000 1.048 84 K CA 1.449 57.735 56.287 -0.003 0.000 0.927 84 K CB -0.307 32.193 32.500 0.000 0.000 0.712 84 K HN 0.108 nan 8.250 nan 0.000 0.441 85 V N 1.260 121.175 119.914 0.002 0.000 2.343 85 V HA -0.263 5.216 4.120 2.265 0.000 0.247 85 V C 2.342 178.441 176.094 0.009 0.000 1.051 85 V CA 2.072 64.376 62.300 0.006 0.000 1.036 85 V CB -0.690 31.137 31.823 0.007 0.000 0.654 85 V HN 0.375 nan 8.190 nan 0.000 0.451 86 A N 0.984 123.805 122.820 0.002 0.000 1.898 86 A HA -0.195 5.484 4.320 2.265 0.000 0.216 86 A C 2.244 179.828 177.584 0.001 0.000 1.181 86 A CA 1.974 54.013 52.037 0.003 0.000 0.620 86 A CB -0.504 18.484 19.000 -0.020 0.000 0.819 86 A HN 0.664 nan 8.150 nan 0.000 0.442 87 M N -1.445 118.147 119.600 -0.013 0.000 2.549 87 M HA -0.018 5.821 4.480 2.265 0.000 0.260 87 M C 0.941 177.244 176.300 0.007 0.000 1.076 87 M CA 1.480 56.770 55.300 -0.017 0.000 1.090 87 M CB -0.508 32.078 32.600 -0.023 0.000 1.418 87 M HN 0.142 nan 8.290 nan 0.000 0.486 88 E N 2.203 122.414 120.200 0.018 0.000 2.268 88 E HA -0.061 5.649 4.350 2.265 0.000 0.195 88 E C 1.254 177.883 176.600 0.048 0.000 0.995 88 E CA 0.987 57.402 56.400 0.026 0.000 0.836 88 E CB -0.175 29.538 29.700 0.022 0.000 0.763 88 E HN 0.694 nan 8.360 nan 0.000 0.491 89 K N 0.052 120.495 120.400 0.072 0.000 2.404 89 K HA 0.206 5.886 4.320 2.265 0.000 0.194 89 K C 0.411 177.140 176.600 0.214 0.000 1.023 89 K CA 0.388 56.759 56.287 0.139 0.000 1.094 89 K CB 0.765 33.377 32.500 0.186 0.000 0.841 89 K HN 0.099 nan 8.250 nan 0.000 0.523 90 G N 0.652 109.515 108.800 0.105 0.000 2.640 90 G HA2 -0.201 5.118 3.960 2.265 0.000 0.686 90 G HA3 -0.201 5.118 3.960 2.265 0.000 0.686 90 G C 0.378 175.217 174.900 -0.102 0.000 1.229 90 G CA -0.303 44.841 45.100 0.072 0.000 0.796 90 G HN 0.059 nan 8.290 nan 0.000 0.654 91 T N -2.463 112.020 114.554 -0.118 0.000 3.067 91 T HA 0.570 6.279 4.350 2.265 0.000 0.257 91 T C 1.087 175.614 174.700 -0.288 0.000 1.105 91 T CA 1.423 63.417 62.100 -0.176 0.000 1.104 91 T CB 0.335 69.144 68.868 -0.097 0.000 0.925 91 T HN 1.924 nan 8.240 nan 0.000 0.498 92 S N -1.006 114.509 115.700 -0.309 0.000 2.535 92 S HA 0.606 6.435 4.470 2.265 0.000 0.272 92 S C -1.018 173.483 174.600 -0.163 0.000 1.149 92 S CA -0.795 57.217 58.200 -0.314 0.000 0.888 92 S CB 0.842 63.967 63.200 -0.125 0.000 1.110 92 S HN 0.052 nan 8.310 nan 0.000 0.463 93 F N 2.154 122.102 119.950 -0.003 0.000 2.514 93 F HA 0.440 6.327 4.527 2.266 0.000 0.281 93 F C 2.207 178.010 175.800 0.005 0.000 1.060 93 F CA 0.491 58.491 58.000 0.000 0.000 1.397 93 F CB -0.686 38.313 39.000 -0.001 0.000 1.129 93 F HN 0.956 nan 8.300 nan 0.000 0.620 94 G N 0.654 109.569 108.800 0.191 0.000 2.143 94 G HA2 0.076 5.395 3.960 2.265 0.000 0.248 94 G HA3 0.076 5.395 3.960 2.265 0.000 0.248 94 G C 0.107 175.077 174.900 0.117 0.000 0.991 94 G CA 0.250 45.420 45.100 0.117 0.000 0.689 94 G HN 0.831 nan 8.290 nan 0.000 0.522 95 A N -1.061 121.855 122.820 0.160 0.000 2.593 95 A HA 0.909 6.588 4.320 2.265 0.000 0.290 95 A C -2.838 174.822 177.584 0.127 0.000 1.126 95 A CA -1.005 51.097 52.037 0.107 0.000 0.695 95 A CB 0.876 19.910 19.000 0.058 0.000 1.290 95 A HN 0.147 nan 8.150 nan 0.000 0.414 96 P HA 0.423 nan 4.420 nan 0.000 0.269 96 P C -0.440 176.907 177.300 0.078 0.000 1.209 96 P CA -0.007 63.140 63.100 0.080 0.000 0.776 96 P CB 0.234 31.962 31.700 0.047 0.000 0.876 97 C N -0.179 119.190 119.300 0.116 0.000 3.090 97 C HA 0.813 6.632 4.460 2.265 0.000 0.305 97 C C 1.603 176.646 174.990 0.088 0.000 1.292 97 C CA -0.137 58.951 59.018 0.116 0.000 1.482 97 C CB 1.068 29.005 27.740 0.329 0.000 1.897 97 C HN 0.630 nan 8.230 nan 0.000 0.469 98 A N 0.993 123.851 122.820 0.063 0.000 1.908 98 A HA -0.031 5.648 4.320 2.265 0.000 0.218 98 A C 1.966 179.583 177.584 0.055 0.000 1.181 98 A CA 1.981 54.048 52.037 0.050 0.000 0.627 98 A CB -0.812 18.209 19.000 0.035 0.000 0.818 98 A HN 0.970 nan 8.150 nan 0.000 0.445 99 L N -0.738 120.520 121.223 0.059 0.000 2.089 99 L HA -0.293 5.406 4.340 2.265 0.000 0.213 99 L C 2.566 179.442 176.870 0.011 0.000 1.079 99 L CA 1.938 56.792 54.840 0.024 0.000 0.758 99 L CB -0.721 41.342 42.059 0.007 0.000 0.891 99 L HN 0.496 nan 8.230 nan 0.000 0.433 100 E N 0.015 120.237 120.200 0.036 0.000 2.058 100 E HA -0.227 5.482 4.350 2.265 0.000 0.194 100 E C 1.964 178.669 176.600 0.174 0.000 0.997 100 E CA 1.521 57.973 56.400 0.088 0.000 0.801 100 E CB -0.108 29.674 29.700 0.135 0.000 0.746 100 E HN 0.462 nan 8.360 nan 0.000 0.450 101 N N 0.114 118.883 118.700 0.115 0.000 2.104 101 N HA -0.145 5.954 4.740 2.265 0.000 0.190 101 N C 1.816 177.384 175.510 0.097 0.000 1.024 101 N CA 0.955 54.064 53.050 0.099 0.000 0.853 101 N CB -0.420 38.104 38.487 0.063 0.000 1.008 101 N HN -0.015 nan 8.380 nan 0.000 0.424 102 V N 1.182 121.141 119.914 0.075 0.000 2.255 102 V HA -0.183 5.296 4.120 2.265 0.000 0.247 102 V C 2.341 178.486 176.094 0.084 0.000 1.051 102 V CA 1.314 63.652 62.300 0.063 0.000 1.018 102 V CB -0.574 31.271 31.823 0.037 0.000 0.641 102 V HN 0.329 nan 8.190 nan 0.000 0.445 103 L N -0.281 120.995 121.223 0.089 0.000 2.027 103 L HA -0.142 5.557 4.340 2.265 0.000 0.206 103 L C 2.665 179.711 176.870 0.293 0.000 1.074 103 L CA 1.775 56.690 54.840 0.125 0.000 0.745 103 L CB -0.642 41.399 42.059 -0.030 0.000 0.898 103 L HN 0.392 nan 8.230 nan 0.000 0.433 104 A N -0.270 122.783 122.820 0.388 0.000 1.883 104 A HA -0.318 5.361 4.320 2.265 0.000 0.217 104 A C 2.163 179.808 177.584 0.101 0.000 1.186 104 A CA 2.147 54.312 52.037 0.212 0.000 0.624 104 A CB -0.649 18.419 19.000 0.114 0.000 0.822 104 A HN 0.580 nan 8.150 nan 0.000 0.444 105 E N -0.748 119.513 120.200 0.101 0.000 2.077 105 E HA -0.186 5.523 4.350 2.265 0.000 0.193 105 E C 2.067 178.726 176.600 0.099 0.000 0.989 105 E CA 1.385 57.831 56.400 0.076 0.000 0.800 105 E CB -0.204 29.537 29.700 0.068 0.000 0.746 105 E HN 0.667 nan 8.360 nan 0.000 0.452 106 M N -0.026 119.647 119.600 0.123 0.000 2.159 106 M HA -0.151 5.688 4.480 2.265 0.000 0.263 106 M C 2.260 178.672 176.300 0.187 0.000 1.063 106 M CA 0.930 56.325 55.300 0.158 0.000 1.110 106 M CB 0.065 32.752 32.600 0.145 0.000 1.374 106 M HN 0.071 nan 8.290 nan 0.000 0.411 107 V N 0.749 120.768 119.914 0.175 0.000 2.358 107 V HA -0.234 5.246 4.120 2.265 0.000 0.246 107 V C 2.015 178.179 176.094 0.117 0.000 1.047 107 V CA 1.551 63.977 62.300 0.209 0.000 1.035 107 V CB -0.781 31.152 31.823 0.184 0.000 0.658 107 V HN 0.469 nan 8.190 nan 0.000 0.452 108 N N 0.452 119.193 118.700 0.068 0.000 2.084 108 N HA -0.159 5.940 4.740 2.265 0.000 0.190 108 N C 1.553 177.091 175.510 0.047 0.000 1.030 108 N CA 1.693 54.760 53.050 0.028 0.000 0.849 108 N CB -0.460 38.033 38.487 0.011 0.000 1.012 108 N HN 0.457 nan 8.380 nan 0.000 0.423 109 D N 0.853 121.303 120.400 0.083 0.000 2.144 109 D HA -0.068 5.931 4.640 2.265 0.000 0.199 109 D C 1.760 178.134 176.300 0.123 0.000 0.984 109 D CA 0.999 55.060 54.000 0.103 0.000 0.834 109 D CB -0.192 40.689 40.800 0.136 0.000 0.955 109 D HN 0.256 nan 8.370 nan 0.000 0.465 110 A N 0.404 123.304 122.820 0.134 0.000 1.898 110 A HA 0.027 5.706 4.320 2.265 0.000 0.214 110 A C 1.225 178.745 177.584 -0.108 0.000 1.183 110 A CA 0.415 52.480 52.037 0.046 0.000 0.622 110 A CB 0.051 18.955 19.000 -0.160 0.000 0.824 110 A HN 0.091 nan 8.150 nan 0.000 0.444 111 V N 1.188 121.041 119.914 -0.102 0.000 2.364 111 V HA 0.184 5.663 4.120 2.265 0.000 0.272 111 V C -1.596 174.460 176.094 -0.063 0.000 1.036 111 V CA -1.111 61.114 62.300 -0.124 0.000 0.880 111 V CB 1.115 32.867 31.823 -0.117 0.000 0.991 111 V HN 0.210 nan 8.190 nan 0.000 0.460 112 P HA -0.236 nan 4.420 nan 0.000 0.217 112 P C 1.800 179.070 177.300 -0.051 0.000 1.162 112 P CA 2.133 65.208 63.100 -0.042 0.000 0.901 112 P CB 0.142 31.819 31.700 -0.037 0.000 0.793 113 S N -1.788 113.871 115.700 -0.068 0.000 2.489 113 S HA 0.012 5.841 4.470 2.265 0.000 0.228 113 S C 0.914 175.472 174.600 -0.071 0.000 0.995 113 S CA 0.190 58.340 58.200 -0.083 0.000 0.934 113 S CB -1.001 62.126 63.200 -0.122 0.000 0.771 113 S HN 0.020 nan 8.310 nan 0.000 0.522 114 I N 2.206 122.740 120.570 -0.059 0.000 2.379 114 I HA 0.226 5.755 4.170 2.265 0.000 0.290 114 I C 0.781 176.866 176.117 -0.053 0.000 1.063 114 I CA -0.017 61.247 61.300 -0.059 0.000 1.351 114 I CB 1.018 38.987 38.000 -0.053 0.000 1.410 114 I HN 0.289 nan 8.210 nan 0.000 0.505 115 E N 5.477 125.639 120.200 -0.062 0.000 2.514 115 E HA 0.277 5.986 4.350 2.265 0.000 0.215 115 E C -0.045 176.516 176.600 -0.065 0.000 0.946 115 E CA 0.074 56.443 56.400 -0.051 0.000 1.038 115 E CB 1.227 30.899 29.700 -0.046 0.000 1.069 115 E HN 0.555 nan 8.360 nan 0.000 0.503 116 M N 1.681 121.224 119.600 -0.095 0.000 2.322 116 M HA 0.271 6.110 4.480 2.265 0.000 0.285 116 M C -2.014 174.164 176.300 -0.203 0.000 1.119 116 M CA -0.705 54.519 55.300 -0.128 0.000 0.953 116 M CB 1.993 34.529 32.600 -0.107 0.000 1.701 116 M HN -0.183 nan 8.290 nan 0.000 0.479 117 V N 1.743 121.484 119.914 -0.289 0.000 2.864 117 V HA 0.851 6.330 4.120 2.265 0.000 0.314 117 V C -0.969 174.758 176.094 -0.611 0.000 1.073 117 V CA -0.857 61.158 62.300 -0.475 0.000 0.956 117 V CB 1.812 33.274 31.823 -0.602 0.000 1.023 117 V HN 0.905 nan 8.190 nan 0.000 0.435 118 R N 1.685 121.714 120.500 -0.785 0.000 2.502 118 R HA 0.600 6.299 4.340 2.265 0.000 0.300 118 R C -1.775 174.164 176.300 -0.602 0.000 0.984 118 R CA -0.792 54.892 56.100 -0.693 0.000 0.882 118 R CB 0.951 30.747 30.300 -0.840 0.000 1.180 118 R HN 0.613 nan 8.270 nan 0.000 0.444 119 F N 4.502 124.357 119.950 -0.159 0.000 2.385 119 F HA 0.512 6.398 4.527 2.264 0.000 0.336 119 F C 0.918 176.705 175.800 -0.022 0.000 1.100 119 F CA -0.248 57.707 58.000 -0.074 0.000 1.116 119 F CB 1.436 40.406 39.000 -0.050 0.000 1.166 119 F HN 0.402 nan 8.300 nan 0.000 0.511 120 V N -0.226 119.829 119.914 0.235 0.000 3.204 120 V HA 0.517 5.996 4.120 2.265 0.000 0.308 120 V C -0.533 175.631 176.094 0.117 0.000 1.324 120 V CA -0.907 61.489 62.300 0.161 0.000 1.042 120 V CB 1.828 33.760 31.823 0.182 0.000 1.167 120 V HN 0.672 nan 8.190 nan 0.000 0.478 121 N N 0.591 119.340 118.700 0.082 0.000 2.187 121 N HA 0.437 6.536 4.740 2.265 0.000 0.212 121 N C -0.232 175.306 175.510 0.046 0.000 1.152 121 N CA 0.571 53.651 53.050 0.051 0.000 0.872 121 N CB 0.662 39.168 38.487 0.032 0.000 1.025 121 N HN 0.984 nan 8.380 nan 0.000 0.514 122 S N -3.055 112.682 115.700 0.061 0.000 2.611 122 S HA 0.424 6.253 4.470 2.265 0.000 0.270 122 S C 0.756 175.393 174.600 0.061 0.000 1.131 122 S CA -0.622 57.608 58.200 0.049 0.000 0.826 122 S CB 0.713 63.932 63.200 0.031 0.000 1.095 122 S HN -0.020 nan 8.310 nan 0.000 0.461 123 G N 0.641 109.472 108.800 0.051 0.000 2.443 123 G HA2 0.007 5.327 3.960 2.265 0.000 0.219 123 G HA3 0.007 5.327 3.960 2.265 0.000 0.219 123 G C 0.998 175.921 174.900 0.038 0.000 1.131 123 G CA 1.436 46.569 45.100 0.056 0.000 0.775 123 G HN 0.782 nan 8.290 nan 0.000 0.547 124 T N 0.661 115.229 114.554 0.022 0.000 2.777 124 T HA -0.043 5.666 4.350 2.265 0.000 0.266 124 T C 2.197 176.901 174.700 0.006 0.000 1.040 124 T CA 1.400 63.505 62.100 0.007 0.000 1.141 124 T CB -0.095 68.773 68.868 -0.001 0.000 0.868 124 T HN 0.446 nan 8.240 nan 0.000 0.444 125 E N 0.842 121.055 120.200 0.022 0.000 2.072 125 E HA -0.020 5.689 4.350 2.265 0.000 0.191 125 E C 2.541 179.145 176.600 0.006 0.000 0.985 125 E CA 0.868 57.280 56.400 0.020 0.000 0.801 125 E CB -0.167 29.562 29.700 0.049 0.000 0.750 125 E HN 0.443 nan 8.360 nan 0.000 0.452 126 A N 0.736 123.589 122.820 0.056 0.000 1.877 126 A HA -0.202 5.477 4.320 2.265 0.000 0.216 126 A C 2.407 179.952 177.584 -0.065 0.000 1.186 126 A CA 1.263 53.345 52.037 0.075 0.000 0.620 126 A CB -0.861 18.242 19.000 0.172 0.000 0.822 126 A HN 0.367 nan 8.150 nan 0.000 0.443 127 C N -1.222 118.064 119.300 -0.023 0.000 2.435 127 C HA -0.048 5.771 4.460 2.265 0.000 0.279 127 C C 2.760 177.701 174.990 -0.083 0.000 1.321 127 C CA 1.291 60.287 59.018 -0.037 0.000 1.752 127 C CB -1.186 26.553 27.740 -0.001 0.000 1.959 127 C HN 0.748 nan 8.230 nan 0.000 0.500 128 M N 1.040 120.590 119.600 -0.082 0.000 2.175 128 M HA -0.096 5.743 4.480 2.265 0.000 0.264 128 M C 2.200 178.409 176.300 -0.153 0.000 1.063 128 M CA 2.019 57.267 55.300 -0.086 0.000 1.119 128 M CB -0.197 32.371 32.600 -0.054 0.000 1.377 128 M HN 0.340 nan 8.290 nan 0.000 0.415 129 A N -0.894 121.762 122.820 -0.273 0.000 1.930 129 A HA -0.060 5.619 4.320 2.265 0.000 0.215 129 A C 2.044 179.312 177.584 -0.526 0.000 1.176 129 A CA 1.265 53.020 52.037 -0.470 0.000 0.632 129 A CB -0.983 17.497 19.000 -0.865 0.000 0.819 129 A HN 0.381 nan 8.150 nan 0.000 0.445 130 V N 0.132 119.755 119.914 -0.485 0.000 2.427 130 V HA -0.180 5.299 4.120 2.265 0.000 0.248 130 V C 2.415 178.426 176.094 -0.139 0.000 1.051 130 V CA 1.797 63.926 62.300 -0.285 0.000 1.048 130 V CB -0.411 31.327 31.823 -0.142 0.000 0.666 130 V HN 0.596 nan 8.190 nan 0.000 0.456 131 L N -0.762 120.393 121.223 -0.113 0.000 2.131 131 L HA -0.172 5.528 4.340 2.265 0.000 0.210 131 L C 2.664 179.501 176.870 -0.054 0.000 1.092 131 L CA 1.650 56.452 54.840 -0.062 0.000 0.759 131 L CB -0.458 41.570 42.059 -0.052 0.000 0.903 131 L HN 0.230 nan 8.230 nan 0.000 0.435 132 R N 0.211 120.663 120.500 -0.080 0.000 2.073 132 R HA -0.040 5.659 4.340 2.265 0.000 0.229 132 R C 2.240 178.527 176.300 -0.021 0.000 1.120 132 R CA 1.078 57.149 56.100 -0.048 0.000 0.967 132 R CB -0.104 30.162 30.300 -0.058 0.000 0.862 132 R HN 0.294 nan 8.270 nan 0.000 0.436 133 I N -0.126 120.417 120.570 -0.046 0.000 2.394 133 I HA -0.260 5.269 4.170 2.265 0.000 0.251 133 I C 2.165 178.320 176.117 0.063 0.000 1.136 133 I CA 1.102 62.412 61.300 0.016 0.000 1.425 133 I CB -0.354 37.647 38.000 0.001 0.000 1.079 133 I HN 0.184 nan 8.210 nan 0.000 0.425 134 M N 0.599 120.216 119.600 0.028 0.000 2.080 134 M HA -0.184 5.655 4.480 2.265 0.000 0.260 134 M C 2.626 178.978 176.300 0.086 0.000 1.068 134 M CA 2.003 57.339 55.300 0.060 0.000 1.109 134 M CB -0.451 32.164 32.600 0.024 0.000 1.342 134 M HN 0.160 nan 8.290 nan 0.000 0.405 135 R N 0.072 120.600 120.500 0.046 0.000 2.066 135 R HA -0.024 5.675 4.340 2.265 0.000 0.232 135 R C 2.404 178.736 176.300 0.052 0.000 1.131 135 R CA 1.381 57.503 56.100 0.037 0.000 0.955 135 R CB -0.649 29.659 30.300 0.012 0.000 0.851 135 R HN 0.362 nan 8.270 nan 0.000 0.432 136 A N 0.729 123.587 122.820 0.063 0.000 1.883 136 A HA -0.246 5.433 4.320 2.265 0.000 0.217 136 A C 2.038 179.681 177.584 0.097 0.000 1.186 136 A CA 1.458 53.538 52.037 0.071 0.000 0.624 136 A CB -0.767 18.280 19.000 0.079 0.000 0.822 136 A HN 0.471 nan 8.150 nan 0.000 0.444 137 Y N 1.275 121.581 120.300 0.010 0.000 2.314 137 Y HA -0.131 5.778 4.550 2.265 0.000 0.293 137 Y C 2.786 178.695 175.900 0.014 0.000 1.129 137 Y CA 2.214 60.322 58.100 0.013 0.000 1.201 137 Y CB -0.188 38.280 38.460 0.014 0.000 0.999 137 Y HN 0.444 nan 8.280 nan 0.000 0.541 138 T N -4.223 110.368 114.554 0.061 0.000 3.051 138 T HA 0.257 5.966 4.350 2.265 0.000 0.255 138 T C 1.781 176.457 174.700 -0.040 0.000 1.085 138 T CA 0.648 62.742 62.100 -0.011 0.000 1.109 138 T CB -0.294 68.625 68.868 0.085 0.000 0.921 138 T HN 0.553 nan 8.240 nan 0.000 0.488 139 G N 1.818 110.607 108.800 -0.019 0.000 2.179 139 G HA2 -0.248 5.072 3.960 2.265 0.000 0.260 139 G HA3 -0.248 5.072 3.960 2.265 0.000 0.260 139 G C 0.141 175.037 174.900 -0.007 0.000 0.977 139 G CA 0.074 45.162 45.100 -0.020 0.000 0.641 139 G HN 0.726 nan 8.290 nan 0.000 0.533 140 R N -0.154 120.348 120.500 0.004 0.000 2.643 140 R HA 0.552 6.251 4.340 2.265 0.000 0.272 140 R C 0.114 176.410 176.300 -0.006 0.000 0.995 140 R CA -0.605 55.495 56.100 0.000 0.000 1.032 140 R CB 0.974 31.279 30.300 0.008 0.000 1.126 140 R HN 0.043 nan 8.270 nan 0.000 0.505 141 D N 0.830 121.220 120.400 -0.018 0.000 2.388 141 D HA 0.020 6.019 4.640 2.265 0.000 0.208 141 D C -0.241 176.034 176.300 -0.041 0.000 1.035 141 D CA 0.742 54.728 54.000 -0.024 0.000 0.875 141 D CB 0.660 41.447 40.800 -0.023 0.000 0.984 141 D HN 0.260 nan 8.370 nan 0.000 0.508 142 K N 1.186 121.550 120.400 -0.060 0.000 2.249 142 K HA 0.462 6.141 4.320 2.265 0.000 0.280 142 K C -0.011 176.523 176.600 -0.111 0.000 1.033 142 K CA 0.013 56.246 56.287 -0.090 0.000 0.946 142 K CB 2.036 34.466 32.500 -0.117 0.000 1.005 142 K HN -0.080 nan 8.250 nan 0.000 0.469 143 I N 3.703 124.205 120.570 -0.114 0.000 2.608 143 I HA 0.348 5.877 4.170 2.265 0.000 0.295 143 I C -0.349 175.672 176.117 -0.160 0.000 1.049 143 I CA -0.936 60.293 61.300 -0.119 0.000 1.063 143 I CB 1.935 39.892 38.000 -0.073 0.000 1.248 143 I HN 0.414 nan 8.210 nan 0.000 0.424 144 I N 5.936 126.389 120.570 -0.196 0.000 2.321 144 I HA 0.275 5.804 4.170 2.265 0.000 0.291 144 I C -0.131 175.798 176.117 -0.313 0.000 0.998 144 I CA -0.375 60.758 61.300 -0.278 0.000 1.227 144 I CB 1.191 38.993 38.000 -0.330 0.000 1.368 144 I HN 0.610 nan 8.210 nan 0.000 0.466 145 K N 5.362 125.551 120.400 -0.353 0.000 2.378 145 K HA 0.698 6.377 4.320 2.265 0.000 0.244 145 K C -1.465 174.850 176.600 -0.475 0.000 1.039 145 K CA -0.752 55.361 56.287 -0.289 0.000 0.863 145 K CB 1.666 34.117 32.500 -0.081 0.000 1.326 145 K HN 0.161 nan 8.250 nan 0.000 0.460 146 F N 0.625 120.640 119.950 0.108 0.000 2.508 146 F HA 0.286 6.172 4.527 2.264 0.000 0.325 146 F C 0.369 176.215 175.800 0.076 0.000 1.090 146 F CA -0.824 57.262 58.000 0.143 0.000 0.945 146 F CB 1.931 41.115 39.000 0.307 0.000 1.156 146 F HN 0.622 nan 8.300 nan 0.000 0.463 147 E N 1.921 122.262 120.200 0.235 0.000 2.529 147 E HA 0.359 6.068 4.350 2.265 0.000 0.259 147 E C 0.510 177.128 176.600 0.030 0.000 0.966 147 E CA 0.894 57.368 56.400 0.122 0.000 0.937 147 E CB 0.297 30.101 29.700 0.173 0.000 0.923 147 E HN 0.916 nan 8.360 nan 0.000 0.468 184 T N 1.889 116.406 114.554 -0.063 0.000 2.770 184 T HA 0.525 6.234 4.350 2.265 0.000 0.283 184 T C -0.420 174.227 174.700 -0.089 0.000 0.988 184 T CA -0.282 61.773 62.100 -0.075 0.000 0.957 184 T CB 1.720 70.552 68.868 -0.061 0.000 0.930 184 T HN -0.114 nan 8.240 nan 0.000 0.443 185 L N 4.132 125.283 121.223 -0.121 0.000 2.307 185 L HA 0.636 6.335 4.340 2.265 0.000 0.284 185 L C 0.852 177.626 176.870 -0.160 0.000 1.023 185 L CA -0.357 54.402 54.840 -0.136 0.000 0.810 185 L CB 1.467 43.422 42.059 -0.173 0.000 1.231 185 L HN 0.804 nan 8.230 nan 0.000 0.423 186 T N -1.087 113.392 114.554 -0.125 0.000 2.908 186 T HA 0.879 6.588 4.350 2.265 0.000 0.290 186 T C -0.196 174.449 174.700 -0.092 0.000 1.034 186 T CA -0.626 61.399 62.100 -0.125 0.000 1.010 186 T CB 2.127 70.962 68.868 -0.055 0.000 1.068 186 T HN 0.673 nan 8.240 nan 0.000 0.481 187 T N 0.205 114.716 114.554 -0.071 0.000 2.843 187 T HA 0.660 6.369 4.350 2.265 0.000 0.302 187 T C -3.239 171.618 174.700 0.261 0.000 1.232 187 T CA -1.709 60.429 62.100 0.064 0.000 1.009 187 T CB 1.426 70.329 68.868 0.058 0.000 1.254 187 T HN 0.459 nan 8.240 nan 0.000 0.504 188 P HA 0.240 nan 4.420 nan 0.000 0.276 188 P C -1.222 176.277 177.300 0.331 0.000 1.230 188 P CA -0.257 62.993 63.100 0.249 0.000 0.776 188 P CB -0.020 31.755 31.700 0.125 0.000 0.888 189 Y N 3.470 123.841 120.300 0.119 0.000 2.497 189 Y HA -0.032 5.880 4.550 2.271 0.000 0.334 189 Y C 1.220 176.841 175.900 -0.465 0.000 1.199 189 Y CA 0.987 58.968 58.100 -0.199 0.000 1.425 189 Y CB -0.269 38.078 38.460 -0.188 0.000 1.291 189 Y HN 0.590 nan 8.280 nan 0.000 0.562 190 N N 2.300 119.964 118.700 -1.727 0.000 2.818 190 N HA -0.245 5.854 4.740 2.265 0.000 0.250 190 N C -1.667 173.398 175.510 -0.742 0.000 1.108 190 N CA 0.812 52.803 53.050 -1.766 0.000 0.745 190 N CB -0.719 37.302 38.487 -0.778 0.000 1.104 190 N HN 0.526 nan 8.380 nan 0.000 0.557 191 D N 0.729 120.934 120.400 -0.325 0.000 2.404 191 D HA 0.243 6.242 4.640 2.265 0.000 0.267 191 D C 0.963 177.393 176.300 0.217 0.000 1.194 191 D CA -0.405 53.597 54.000 0.004 0.000 0.910 191 D CB 0.404 41.236 40.800 0.054 0.000 1.090 191 D HN 0.155 nan 8.370 nan 0.000 0.511 192 L N 1.419 122.786 121.223 0.240 0.000 2.131 192 L HA -0.116 5.583 4.340 2.265 0.000 0.210 192 L C 2.054 179.017 176.870 0.154 0.000 1.092 192 L CA 0.842 55.827 54.840 0.241 0.000 0.759 192 L CB 0.052 42.219 42.059 0.180 0.000 0.903 192 L HN 0.285 nan 8.230 nan 0.000 0.435 193 E N 0.208 120.472 120.200 0.107 0.000 2.106 193 E HA -0.156 5.553 4.350 2.265 0.000 0.192 193 E C 2.292 178.945 176.600 0.088 0.000 0.984 193 E CA 1.299 57.746 56.400 0.078 0.000 0.806 193 E CB -0.160 29.569 29.700 0.048 0.000 0.750 193 E HN 0.447 nan 8.360 nan 0.000 0.458 194 A N 0.862 123.744 122.820 0.103 0.000 2.015 194 A HA -0.092 5.587 4.320 2.265 0.000 0.219 194 A C 2.534 180.185 177.584 0.111 0.000 1.163 194 A CA 1.080 53.175 52.037 0.096 0.000 0.646 194 A CB -0.350 18.713 19.000 0.105 0.000 0.806 194 A HN 0.125 nan 8.150 nan 0.000 0.448 195 V N -0.039 119.976 119.914 0.168 0.000 2.346 195 V HA -0.211 5.268 4.120 2.265 0.000 0.244 195 V C 2.347 178.568 176.094 0.211 0.000 1.037 195 V CA 2.124 64.537 62.300 0.187 0.000 1.029 195 V CB -0.646 31.341 31.823 0.275 0.000 0.663 195 V HN 0.518 nan 8.190 nan 0.000 0.454 196 K N 0.674 121.170 120.400 0.160 0.000 2.063 196 K HA -0.181 5.498 4.320 2.265 0.000 0.208 196 K C 2.303 178.987 176.600 0.140 0.000 1.048 196 K CA 1.579 57.943 56.287 0.128 0.000 0.928 196 K CB -0.483 32.061 32.500 0.073 0.000 0.713 196 K HN 0.469 nan 8.250 nan 0.000 0.442 197 A N 1.449 124.330 122.820 0.101 0.000 1.908 197 A HA -0.159 5.520 4.320 2.265 0.000 0.218 197 A C 2.121 179.740 177.584 0.058 0.000 1.181 197 A CA 1.358 53.438 52.037 0.072 0.000 0.627 197 A CB -0.672 18.358 19.000 0.050 0.000 0.818 197 A HN 0.177 nan 8.150 nan 0.000 0.445 198 L N -2.340 118.905 121.223 0.035 0.000 2.083 198 L HA -0.156 5.543 4.340 2.265 0.000 0.209 198 L C 2.471 179.287 176.870 -0.091 0.000 1.083 198 L CA 1.204 56.009 54.840 -0.057 0.000 0.752 198 L CB -0.527 41.449 42.059 -0.138 0.000 0.899 198 L HN 0.384 nan 8.230 nan 0.000 0.433 199 F N -0.005 119.893 119.950 -0.086 0.000 2.146 199 F HA -0.173 5.713 4.527 2.265 0.000 0.298 199 F C 2.603 178.401 175.800 -0.004 0.000 1.096 199 F CA 1.251 59.181 58.000 -0.115 0.000 1.275 199 F CB -0.433 38.343 39.000 -0.374 0.000 1.008 199 F HN -0.005 nan 8.300 nan 0.000 0.480 200 A N -0.201 122.742 122.820 0.205 0.000 1.930 200 A HA -0.184 5.496 4.320 2.265 0.000 0.217 200 A C 1.950 179.586 177.584 0.088 0.000 1.175 200 A CA 1.687 53.815 52.037 0.152 0.000 0.627 200 A CB -0.685 18.385 19.000 0.116 0.000 0.815 200 A HN 0.438 nan 8.150 nan 0.000 0.443 201 E N -0.100 120.131 120.200 0.051 0.000 2.427 201 E HA -0.015 5.694 4.350 2.265 0.000 0.196 201 E C -0.232 176.369 176.600 0.001 0.000 1.028 201 E CA 0.419 56.830 56.400 0.017 0.000 0.864 201 E CB 0.050 29.749 29.700 -0.002 0.000 0.813 201 E HN 0.528 nan 8.360 nan 0.000 0.514 202 N N 1.295 119.994 118.700 -0.002 0.000 2.672 202 N HA 0.125 6.225 4.740 2.265 0.000 0.295 202 N C -2.792 172.731 175.510 0.022 0.000 1.924 202 N CA -0.903 52.135 53.050 -0.022 0.000 0.851 202 N CB 1.275 39.707 38.487 -0.091 0.000 1.281 202 N HN 0.031 nan 8.380 nan 0.000 0.494 203 P HA -0.032 nan 4.420 nan 0.000 0.262 203 P C 0.974 178.325 177.300 0.085 0.000 1.182 203 P CA 1.021 64.190 63.100 0.114 0.000 0.761 203 P CB 0.493 32.245 31.700 0.087 0.000 0.795 204 G N 3.196 112.069 108.800 0.122 0.000 2.233 204 G HA2 -0.288 5.031 3.960 2.265 0.000 0.270 204 G HA3 -0.288 5.031 3.960 2.265 0.000 0.270 204 G C 0.570 175.496 174.900 0.044 0.000 1.011 204 G CA 0.547 45.697 45.100 0.083 0.000 0.762 204 G HN 0.637 nan 8.290 nan 0.000 0.511 205 E N -1.194 119.019 120.200 0.021 0.000 2.485 205 E HA 0.199 5.909 4.350 2.265 0.000 0.213 205 E C 0.611 177.175 176.600 -0.060 0.000 0.923 205 E CA -0.469 55.918 56.400 -0.022 0.000 1.054 205 E CB 0.687 30.364 29.700 -0.038 0.000 1.077 205 E HN 0.418 nan 8.360 nan 0.000 0.509 206 I N 1.780 122.294 120.570 -0.093 0.000 2.322 206 I HA 0.127 5.656 4.170 2.265 0.000 0.292 206 I C 1.217 177.314 176.117 -0.034 0.000 1.060 206 I CA -0.026 61.166 61.300 -0.180 0.000 1.309 206 I CB 0.537 38.193 38.000 -0.573 0.000 1.415 206 I HN 0.002 nan 8.210 nan 0.000 0.492 207 A N 5.215 128.019 122.820 -0.026 0.000 1.968 207 A HA 0.406 6.085 4.320 2.265 0.000 0.217 207 A C 1.138 178.762 177.584 0.067 0.000 1.169 207 A CA 1.249 53.307 52.037 0.035 0.000 0.638 207 A CB -0.154 18.860 19.000 0.023 0.000 0.812 207 A HN 0.890 nan 8.150 nan 0.000 0.446 208 G N -3.157 105.659 108.800 0.026 0.000 2.317 208 G HA2 0.424 5.743 3.960 2.265 0.000 0.293 208 G HA3 0.424 5.743 3.960 2.265 0.000 0.293 208 G C -1.711 173.208 174.900 0.032 0.000 1.287 208 G CA -0.012 45.134 45.100 0.077 0.000 0.850 208 G HN 0.521 nan 8.290 nan 0.000 0.515 209 V N 0.805 120.774 119.914 0.091 0.000 2.487 209 V HA 0.707 6.186 4.120 2.265 0.000 0.298 209 V C -0.263 175.918 176.094 0.144 0.000 1.028 209 V CA -0.650 61.704 62.300 0.091 0.000 0.860 209 V CB 1.470 33.399 31.823 0.177 0.000 0.991 209 V HN 0.792 nan 8.190 nan 0.000 0.427 210 I N 7.035 127.688 120.570 0.138 0.000 2.509 210 I HA 0.817 6.346 4.170 2.265 0.000 0.293 210 I C -1.133 175.170 176.117 0.309 0.000 1.020 210 I CA -0.614 60.805 61.300 0.197 0.000 1.088 210 I CB 1.555 39.621 38.000 0.111 0.000 1.267 210 I HN 0.763 nan 8.210 nan 0.000 0.430 211 L N 3.337 124.768 121.223 0.347 0.000 2.838 211 L HA 0.569 6.268 4.340 2.265 0.000 0.266 211 L C -1.682 175.302 176.870 0.191 0.000 1.040 211 L CA -0.979 54.082 54.840 0.369 0.000 0.906 211 L CB 1.933 44.307 42.059 0.525 0.000 1.501 211 L HN 0.488 nan 8.230 nan 0.000 0.407 212 E N 2.487 122.767 120.200 0.133 0.000 2.052 212 E HA 0.221 5.930 4.350 2.265 0.000 0.283 212 E C -1.816 174.748 176.600 -0.061 0.000 1.071 212 E CA -1.714 54.693 56.400 0.012 0.000 0.851 212 E CB 1.072 30.764 29.700 -0.015 0.000 1.066 212 E HN 0.461 nan 8.360 nan 0.000 0.396 213 P HA -0.186 nan 4.420 nan 0.000 0.218 213 P C 0.176 177.424 177.300 -0.085 0.000 1.146 213 P CA 1.409 64.232 63.100 -0.462 0.000 0.820 213 P CB 0.520 31.680 31.700 -0.901 0.000 0.778 214 I N -0.740 119.782 120.570 -0.079 0.000 2.534 214 I HA 0.158 5.687 4.170 2.265 0.000 0.288 214 I C -0.218 175.807 176.117 -0.154 0.000 1.077 214 I CA -1.197 60.056 61.300 -0.079 0.000 1.051 214 I CB 3.187 41.156 38.000 -0.052 0.000 1.234 214 I HN -0.399 nan 8.210 nan 0.000 0.425 215 V N 5.239 124.956 119.914 -0.328 0.000 2.686 215 V HA 0.366 5.845 4.120 2.265 0.000 0.295 215 V C 1.026 177.032 176.094 -0.147 0.000 1.055 215 V CA 0.478 62.584 62.300 -0.323 0.000 1.050 215 V CB 1.284 32.771 31.823 -0.559 0.000 0.984 215 V HN 1.054 nan 8.190 nan 0.000 0.482 216 G N 1.897 110.683 108.800 -0.023 0.000 3.102 216 G HA2 0.001 5.320 3.960 2.265 0.000 0.204 216 G HA3 0.001 5.320 3.960 2.265 0.000 0.204 216 G C 0.712 175.663 174.900 0.084 0.000 1.155 216 G CA -0.149 45.006 45.100 0.091 0.000 0.931 216 G HN 0.562 nan 8.290 nan 0.000 0.691 217 N N 1.106 119.824 118.700 0.029 0.000 2.422 217 N HA -0.002 6.098 4.740 2.265 0.000 0.181 217 N C 1.121 176.632 175.510 0.003 0.000 1.080 217 N CA 1.051 54.108 53.050 0.012 0.000 0.893 217 N CB 0.540 39.005 38.487 -0.037 0.000 0.973 217 N HN 0.372 nan 8.380 nan 0.000 0.456 218 S N -0.737 114.978 115.700 0.025 0.000 2.740 218 S HA 0.544 6.373 4.470 2.265 0.000 0.244 218 S C 0.461 175.279 174.600 0.364 0.000 1.101 218 S CA -0.122 58.158 58.200 0.134 0.000 1.123 218 S CB 0.676 63.806 63.200 -0.118 0.000 1.012 218 S HN 0.341 nan 8.310 nan 0.000 0.491 219 G N 1.366 110.328 108.800 0.270 0.000 2.712 219 G HA2 -0.040 5.280 3.960 2.265 0.000 0.683 219 G HA3 -0.040 5.280 3.960 2.265 0.000 0.683 219 G C -0.818 174.225 174.900 0.238 0.000 1.320 219 G CA -0.754 44.489 45.100 0.238 0.000 0.847 219 G HN 0.771 nan 8.290 nan 0.000 0.553 220 F N 0.744 120.723 119.950 0.050 0.000 2.438 220 F HA 0.741 6.623 4.527 2.259 0.000 0.356 220 F C 0.681 176.585 175.800 0.174 0.000 1.099 220 F CA -0.813 57.206 58.000 0.032 0.000 1.185 220 F CB 0.366 39.319 39.000 -0.078 0.000 1.115 220 F HN 0.445 nan 8.300 nan 0.000 0.526 221 I N 7.195 127.421 120.570 -0.573 0.000 2.571 221 I HA 0.215 5.744 4.170 2.265 0.000 0.286 221 I C -1.018 174.767 176.117 -0.554 0.000 1.134 221 I CA -0.896 60.128 61.300 -0.461 0.000 1.052 221 I CB 1.756 39.559 38.000 -0.329 0.000 1.237 221 I HN 0.168 nan 8.210 nan 0.000 0.435 222 V N 7.305 126.954 119.914 -0.441 0.000 2.834 222 V HA 0.332 5.811 4.120 2.265 0.000 0.301 222 V C -1.865 174.235 176.094 0.010 0.000 1.066 222 V CA -1.317 60.865 62.300 -0.196 0.000 1.052 222 V CB 1.325 33.094 31.823 -0.090 0.000 1.021 222 V HN 0.568 nan 8.190 nan 0.000 0.480 223 P HA 0.207 nan 4.420 nan 0.000 0.280 223 P C -0.897 176.415 177.300 0.021 0.000 1.244 223 P CA -0.483 62.710 63.100 0.155 0.000 0.784 223 P CB 0.797 32.672 31.700 0.292 0.000 0.913 224 D N 1.132 121.506 120.400 -0.043 0.000 2.368 224 D HA 0.171 6.170 4.640 2.265 0.000 0.240 224 D C 0.626 176.929 176.300 0.004 0.000 1.169 224 D CA 0.223 54.210 54.000 -0.021 0.000 0.906 224 D CB 0.558 41.352 40.800 -0.009 0.000 1.187 224 D HN 0.378 nan 8.370 nan 0.000 0.435 225 A N 0.521 123.324 122.820 -0.028 0.000 2.567 225 A HA 0.400 6.079 4.320 2.265 0.000 0.240 225 A C 1.468 179.058 177.584 0.011 0.000 1.053 225 A CA 0.730 52.744 52.037 -0.039 0.000 0.755 225 A CB -0.344 18.628 19.000 -0.046 0.000 0.978 225 A HN 0.829 nan 8.150 nan 0.000 0.507 226 G N 1.309 110.117 108.800 0.013 0.000 2.225 226 G HA2 -0.338 4.981 3.960 2.265 0.000 0.254 226 G HA3 -0.338 4.981 3.960 2.265 0.000 0.254 226 G C 0.821 175.769 174.900 0.080 0.000 0.988 226 G CA 0.971 46.091 45.100 0.034 0.000 0.625 226 G HN 1.286 nan 8.290 nan 0.000 0.527 227 F N 1.452 121.357 119.950 -0.076 0.000 2.031 227 F HA 0.186 6.073 4.527 2.266 0.000 0.295 227 F C 2.637 178.397 175.800 -0.066 0.000 1.133 227 F CA 2.191 60.128 58.000 -0.106 0.000 1.188 227 F CB -0.707 38.175 39.000 -0.196 0.000 0.974 227 F HN 0.160 nan 8.300 nan 0.000 0.473 228 L N -0.089 121.021 121.223 -0.188 0.000 2.079 228 L HA -0.230 5.469 4.340 2.265 0.000 0.210 228 L C 2.332 179.155 176.870 -0.078 0.000 1.081 228 L CA 1.699 56.424 54.840 -0.191 0.000 0.752 228 L CB -0.850 41.245 42.059 0.061 0.000 0.896 228 L HN 0.168 nan 8.230 nan 0.000 0.433 229 E N 0.342 120.527 120.200 -0.027 0.000 2.051 229 E HA -0.156 5.553 4.350 2.265 0.000 0.192 229 E C 2.215 178.788 176.600 -0.046 0.000 0.991 229 E CA 1.279 57.672 56.400 -0.011 0.000 0.799 229 E CB -0.604 29.097 29.700 0.002 0.000 0.748 229 E HN 0.461 nan 8.360 nan 0.000 0.449 230 G N 0.888 109.649 108.800 -0.065 0.000 2.446 230 G HA2 -0.271 5.048 3.960 2.265 0.000 0.217 230 G HA3 -0.271 5.048 3.960 2.265 0.000 0.217 230 G C 1.528 176.368 174.900 -0.100 0.000 1.168 230 G CA 0.923 45.985 45.100 -0.063 0.000 0.771 230 G HN 0.160 nan 8.290 nan 0.000 0.551 231 L N -0.335 120.773 121.223 -0.191 0.000 2.079 231 L HA -0.093 5.606 4.340 2.265 0.000 0.210 231 L C 3.008 179.839 176.870 -0.065 0.000 1.081 231 L CA 1.029 55.785 54.840 -0.139 0.000 0.752 231 L CB -0.432 41.499 42.059 -0.213 0.000 0.896 231 L HN 0.119 nan 8.230 nan 0.000 0.433 232 R N 0.786 121.253 120.500 -0.056 0.000 2.070 232 R HA -0.175 5.524 4.340 2.265 0.000 0.233 232 R C 2.032 178.302 176.300 -0.050 0.000 1.137 232 R CA 1.653 57.725 56.100 -0.045 0.000 0.945 232 R CB -0.549 29.730 30.300 -0.034 0.000 0.845 232 R HN 0.376 nan 8.270 nan 0.000 0.430 233 E N -0.028 120.142 120.200 -0.050 0.000 2.038 233 E HA -0.190 5.519 4.350 2.265 0.000 0.195 233 E C 2.001 178.559 176.600 -0.070 0.000 1.000 233 E CA 1.813 58.184 56.400 -0.049 0.000 0.803 233 E CB -0.292 29.385 29.700 -0.039 0.000 0.750 233 E HN 0.529 nan 8.360 nan 0.000 0.448 234 I N -0.350 120.154 120.570 -0.111 0.000 2.315 234 I HA -0.192 5.337 4.170 2.265 0.000 0.248 234 I C 2.439 178.362 176.117 -0.323 0.000 1.117 234 I CA 1.769 62.934 61.300 -0.224 0.000 1.404 234 I CB -0.590 37.217 38.000 -0.321 0.000 1.071 234 I HN 0.054 nan 8.210 nan 0.000 0.419 235 T N 0.461 114.902 114.554 -0.189 0.000 2.737 235 T HA -0.104 5.605 4.350 2.265 0.000 0.265 235 T C 1.977 176.663 174.700 -0.024 0.000 1.038 235 T CA 1.567 63.618 62.100 -0.082 0.000 1.144 235 T CB -1.032 67.854 68.868 0.030 0.000 0.866 235 T HN 0.438 nan 8.240 nan 0.000 0.434 236 L N 1.135 122.342 121.223 -0.027 0.000 2.042 236 L HA -0.109 5.590 4.340 2.265 0.000 0.210 236 L C 3.098 179.964 176.870 -0.006 0.000 1.076 236 L CA 2.016 56.850 54.840 -0.009 0.000 0.749 236 L CB -0.626 41.421 42.059 -0.021 0.000 0.893 236 L HN 0.442 nan 8.230 nan 0.000 0.432 237 E N -0.295 119.897 120.200 -0.013 0.000 2.118 237 E HA -0.255 5.454 4.350 2.265 0.000 0.195 237 E C 1.052 177.606 176.600 -0.078 0.000 0.992 237 E CA 1.501 57.884 56.400 -0.028 0.000 0.804 237 E CB 0.083 29.789 29.700 0.010 0.000 0.741 237 E HN 0.586 nan 8.360 nan 0.000 0.458 238 H N 0.159 119.133 119.070 -0.159 0.000 2.487 238 H HA 0.157 6.073 4.556 2.266 0.000 0.290 238 H C -0.601 174.748 175.328 0.034 0.000 1.081 238 H CA 0.201 56.209 56.048 -0.067 0.000 1.116 238 H CB 0.436 30.131 29.762 -0.112 0.000 1.560 238 H HN 0.124 nan 8.280 nan 0.000 0.548 239 D N 0.008 120.472 120.400 0.106 0.000 2.737 239 D HA -0.180 5.819 4.640 2.265 0.000 0.233 239 D C 0.082 176.473 176.300 0.153 0.000 1.155 239 D CA 1.038 55.099 54.000 0.102 0.000 0.667 239 D CB -1.073 39.770 40.800 0.071 0.000 1.060 239 D HN 0.563 nan 8.370 nan 0.000 0.427 240 A N -0.249 122.682 122.820 0.185 0.000 2.311 240 A HA 0.645 6.324 4.320 2.265 0.000 0.334 240 A C -0.023 177.653 177.584 0.153 0.000 1.139 240 A CA -0.590 51.579 52.037 0.221 0.000 0.830 240 A CB 1.143 20.381 19.000 0.397 0.000 1.234 240 A HN 0.082 nan 8.150 nan 0.000 0.483 241 L N 0.696 122.000 121.223 0.135 0.000 2.375 241 L HA 0.456 6.155 4.340 2.265 0.000 0.271 241 L C -0.289 176.618 176.870 0.061 0.000 1.107 241 L CA -0.239 54.646 54.840 0.076 0.000 0.806 241 L CB 1.133 43.228 42.059 0.059 0.000 1.146 241 L HN 0.628 nan 8.230 nan 0.000 0.447 242 L N 4.022 125.246 121.223 0.002 0.000 2.298 242 L HA 0.614 6.313 4.340 2.265 0.000 0.284 242 L C -0.898 175.936 176.870 -0.060 0.000 1.013 242 L CA -0.145 54.688 54.840 -0.011 0.000 0.824 242 L CB 1.462 43.468 42.059 -0.090 0.000 1.221 242 L HN 0.270 nan 8.230 nan 0.000 0.418 243 V N 5.796 125.748 119.914 0.064 0.000 2.487 243 V HA 0.487 5.966 4.120 2.265 0.000 0.298 243 V C -0.679 175.621 176.094 0.344 0.000 1.028 243 V CA -0.489 61.869 62.300 0.096 0.000 0.860 243 V CB 1.547 33.422 31.823 0.086 0.000 0.991 243 V HN 0.448 nan 8.190 nan 0.000 0.427 244 F N 2.777 122.754 119.950 0.046 0.000 2.415 244 F HA 0.399 6.287 4.527 2.268 0.000 0.348 244 F C 0.426 176.260 175.800 0.056 0.000 1.119 244 F CA -1.682 56.350 58.000 0.054 0.000 1.069 244 F CB 1.420 40.438 39.000 0.029 0.000 1.124 244 F HN 0.497 nan 8.300 nan 0.000 0.472 245 D N 3.776 124.310 120.400 0.224 0.000 2.441 245 D HA 0.077 6.077 4.640 2.265 0.000 0.221 245 D C 0.091 176.458 176.300 0.112 0.000 1.156 245 D CA 0.139 54.225 54.000 0.144 0.000 0.896 245 D CB 0.376 41.243 40.800 0.112 0.000 1.028 245 D HN 0.581 nan 8.370 nan 0.000 0.509 246 E N 2.824 123.098 120.200 0.124 0.000 2.499 246 E HA 0.056 5.765 4.350 2.265 0.000 0.207 246 E C 1.576 178.245 176.600 0.115 0.000 1.034 246 E CA -0.164 56.295 56.400 0.098 0.000 1.098 246 E CB 1.067 30.818 29.700 0.084 0.000 1.148 246 E HN 0.329 nan 8.360 nan 0.000 0.447 247 V N 0.861 120.843 119.914 0.114 0.000 2.332 247 V HA -0.285 5.194 4.120 2.265 0.000 0.248 247 V C 2.241 178.405 176.094 0.117 0.000 1.055 247 V CA 1.897 64.266 62.300 0.115 0.000 1.038 247 V CB -0.276 31.603 31.823 0.093 0.000 0.651 247 V HN 0.387 nan 8.190 nan 0.000 0.450 248 M N -0.091 119.584 119.600 0.124 0.000 2.447 248 M HA -0.079 5.760 4.480 2.265 0.000 0.266 248 M C 2.186 178.594 176.300 0.181 0.000 1.120 248 M CA 1.689 57.081 55.300 0.153 0.000 1.166 248 M CB 0.041 32.772 32.600 0.219 0.000 1.349 248 M HN 0.553 nan 8.290 nan 0.000 0.463 249 T N -1.895 112.749 114.554 0.149 0.000 3.014 249 T HA 0.172 5.881 4.350 2.265 0.000 0.263 249 T C 1.222 175.978 174.700 0.092 0.000 1.078 249 T CA 0.370 62.544 62.100 0.124 0.000 1.135 249 T CB -1.137 67.758 68.868 0.046 0.000 0.895 249 T HN 0.417 nan 8.240 nan 0.000 0.480 250 G N 0.659 109.516 108.800 0.094 0.000 2.225 250 G HA2 0.306 5.625 3.960 2.265 0.000 0.245 250 G HA3 0.306 5.625 3.960 2.265 0.000 0.245 250 G C -0.016 175.016 174.900 0.221 0.000 1.249 250 G CA -0.410 44.726 45.100 0.060 0.000 0.919 250 G HN 0.390 nan 8.290 nan 0.000 0.486 251 F N -0.692 119.269 119.950 0.018 0.000 2.890 251 F HA -0.280 5.605 4.527 2.264 0.000 0.346 251 F C 1.970 177.946 175.800 0.293 0.000 0.660 251 F CA 1.682 59.739 58.000 0.095 0.000 1.091 251 F CB -1.032 37.984 39.000 0.026 0.000 1.535 251 F HN 0.599 nan 8.300 nan 0.000 0.314 252 R N 0.367 121.074 120.500 0.344 0.000 2.098 252 R HA 0.202 5.902 4.340 2.265 0.000 0.203 252 R C 2.044 178.563 176.300 0.365 0.000 1.166 252 R CA 0.571 56.888 56.100 0.363 0.000 1.090 252 R CB 0.008 30.468 30.300 0.265 0.000 0.992 252 R HN 0.192 nan 8.270 nan 0.000 0.477 253 I N 1.442 122.125 120.570 0.188 0.000 2.454 253 I HA 0.004 5.533 4.170 2.265 0.000 0.254 253 I C 0.822 176.935 176.117 -0.007 0.000 1.156 253 I CA 1.170 62.525 61.300 0.092 0.000 1.433 253 I CB -0.789 37.187 38.000 -0.040 0.000 1.082 253 I HN 0.351 nan 8.210 nan 0.000 0.432 254 A N -2.100 120.638 122.820 -0.138 0.000 2.567 254 A HA 0.277 5.956 4.320 2.265 0.000 0.291 254 A C 0.088 177.358 177.584 -0.524 0.000 1.048 254 A CA -0.582 51.108 52.037 -0.578 0.000 0.661 254 A CB -0.219 18.560 19.000 -0.367 0.000 1.288 254 A HN 0.025 nan 8.150 nan 0.000 0.424 255 Y N 0.935 120.747 120.300 -0.813 0.000 2.207 255 Y HA -0.022 5.887 4.550 2.265 0.000 0.287 255 Y C 2.075 177.700 175.900 -0.458 0.000 1.156 255 Y CA 3.198 61.123 58.100 -0.291 0.000 1.182 255 Y CB -0.007 38.394 38.460 -0.099 0.000 0.979 255 Y HN 0.764 nan 8.280 nan 0.000 0.521 256 G N -0.909 107.697 108.800 -0.323 0.000 3.141 256 G HA2 0.399 5.718 3.960 2.265 0.000 0.218 256 G HA3 0.399 5.718 3.960 2.265 0.000 0.218 256 G C 0.674 175.366 174.900 -0.346 0.000 1.170 256 G CA 0.367 45.253 45.100 -0.357 0.000 0.769 256 G HN 0.818 nan 8.290 nan 0.000 0.546 257 G N -0.772 107.811 108.800 -0.361 0.000 2.693 257 G HA2 -0.219 5.100 3.960 2.265 0.000 0.226 257 G HA3 -0.219 5.100 3.960 2.265 0.000 0.226 257 G C 0.942 175.711 174.900 -0.218 0.000 1.354 257 G CA -0.209 44.743 45.100 -0.247 0.000 0.873 257 G HN 0.569 nan 8.290 nan 0.000 0.562 258 V N 1.445 121.233 119.914 -0.211 0.000 2.358 258 V HA -0.229 5.250 4.120 2.265 0.000 0.246 258 V C 3.077 179.059 176.094 -0.186 0.000 1.047 258 V CA 3.188 65.272 62.300 -0.361 0.000 1.035 258 V CB -0.912 30.692 31.823 -0.366 0.000 0.658 258 V HN 0.881 nan 8.190 nan 0.000 0.452 259 Q N 0.876 120.704 119.800 0.046 0.000 2.197 259 Q HA -0.314 5.385 4.340 2.265 0.000 0.207 259 Q C 2.095 178.139 176.000 0.074 0.000 0.984 259 Q CA 2.349 58.277 55.803 0.208 0.000 0.869 259 Q CB -0.479 28.408 28.738 0.249 0.000 0.906 259 Q HN 0.819 nan 8.270 nan 0.000 0.426 260 E N 1.162 121.350 120.200 -0.020 0.000 2.060 260 E HA -0.169 5.540 4.350 2.265 0.000 0.189 260 E C 1.966 178.558 176.600 -0.013 0.000 0.974 260 E CA 0.771 57.154 56.400 -0.027 0.000 0.808 260 E CB 0.086 29.741 29.700 -0.076 0.000 0.768 260 E HN 0.166 nan 8.360 nan 0.000 0.453 261 K N 0.534 120.879 120.400 -0.092 0.000 2.032 261 K HA -0.128 5.551 4.320 2.265 0.000 0.209 261 K C 1.395 178.115 176.600 0.199 0.000 1.048 261 K CA 1.797 58.037 56.287 -0.078 0.000 0.927 261 K CB -0.386 31.899 32.500 -0.359 0.000 0.712 261 K HN 0.271 nan 8.250 nan 0.000 0.441 262 F N -0.562 119.409 119.950 0.036 0.000 2.693 262 F HA 0.226 6.111 4.527 2.263 0.000 0.303 262 F C 1.011 176.839 175.800 0.048 0.000 1.097 262 F CA -0.298 57.728 58.000 0.043 0.000 1.330 262 F CB 0.450 39.478 39.000 0.047 0.000 1.067 262 F HN 0.294 nan 8.300 nan 0.000 0.565 263 G N 1.870 110.796 108.800 0.209 0.000 2.305 263 G HA2 -0.274 5.046 3.960 2.265 0.000 0.287 263 G HA3 -0.274 5.046 3.960 2.265 0.000 0.287 263 G C -0.503 174.470 174.900 0.122 0.000 1.036 263 G CA 0.061 45.239 45.100 0.129 0.000 0.887 263 G HN 0.200 nan 8.290 nan 0.000 0.505 264 V N 0.332 120.344 119.914 0.162 0.000 2.482 264 V HA 0.537 6.016 4.120 2.265 0.000 0.295 264 V C 0.271 176.410 176.094 0.074 0.000 1.026 264 V CA -0.445 61.940 62.300 0.142 0.000 0.856 264 V CB 2.001 33.973 31.823 0.248 0.000 1.001 264 V HN 0.335 nan 8.190 nan 0.000 0.424 265 T N 7.988 122.511 114.554 -0.051 0.000 2.744 265 T HA 0.444 6.153 4.350 2.265 0.000 0.291 265 T C -2.253 172.255 174.700 -0.321 0.000 0.957 265 T CA -0.907 61.098 62.100 -0.158 0.000 1.002 265 T CB 1.700 70.510 68.868 -0.097 0.000 0.919 265 T HN 0.508 nan 8.240 nan 0.000 0.468 266 P HA 0.397 nan 4.420 nan 0.000 0.284 266 P C -0.110 177.004 177.300 -0.311 0.000 1.292 266 P CA -0.476 62.250 63.100 -0.623 0.000 0.800 266 P CB 1.386 32.431 31.700 -1.091 0.000 1.188 267 D N -1.145 119.117 120.400 -0.231 0.000 2.301 267 D HA 0.150 6.149 4.640 2.265 0.000 0.206 267 D C 0.235 176.451 176.300 -0.141 0.000 0.979 267 D CA 0.986 54.891 54.000 -0.158 0.000 0.874 267 D CB 0.305 41.028 40.800 -0.129 0.000 0.968 267 D HN 0.072 nan 8.370 nan 0.000 0.510 268 L N 0.017 121.164 121.223 -0.125 0.000 2.466 268 L HA 0.362 6.061 4.340 2.265 0.000 0.258 268 L C -0.575 176.282 176.870 -0.021 0.000 0.973 268 L CA -0.510 54.293 54.840 -0.061 0.000 0.826 268 L CB 2.293 44.331 42.059 -0.036 0.000 1.372 268 L HN -0.138 nan 8.230 nan 0.000 0.409 269 T N -0.963 113.609 114.554 0.030 0.000 2.923 269 T HA 0.759 6.469 4.350 2.265 0.000 0.311 269 T C -0.605 174.164 174.700 0.116 0.000 1.183 269 T CA -0.154 61.999 62.100 0.088 0.000 1.020 269 T CB 1.649 70.571 68.868 0.090 0.000 1.165 269 T HN 0.742 nan 8.240 nan 0.000 0.482 270 T N 2.207 116.843 114.554 0.137 0.000 2.867 270 T HA 0.788 6.498 4.350 2.265 0.000 0.282 270 T C -0.209 174.576 174.700 0.142 0.000 1.000 270 T CA -0.801 61.388 62.100 0.148 0.000 1.042 270 T CB 0.857 69.801 68.868 0.128 0.000 0.973 270 T HN 0.677 nan 8.240 nan 0.000 0.465 271 L N 1.081 122.396 121.223 0.154 0.000 2.283 271 L HA 0.930 6.629 4.340 2.265 0.000 0.259 271 L C 0.641 177.605 176.870 0.156 0.000 1.027 271 L CA -0.958 53.985 54.840 0.172 0.000 0.828 271 L CB 2.251 44.442 42.059 0.220 0.000 1.380 271 L HN 1.092 nan 8.230 nan 0.000 0.425 272 G N -0.909 107.979 108.800 0.147 0.000 2.348 272 G HA2 0.324 5.643 3.960 2.265 0.000 0.296 272 G HA3 0.324 5.643 3.960 2.265 0.000 0.296 272 G C -0.809 174.136 174.900 0.075 0.000 1.258 272 G CA -0.035 45.128 45.100 0.105 0.000 0.868 272 G HN 0.525 nan 8.290 nan 0.000 0.488 273 K N -1.192 119.238 120.400 0.050 0.000 5.335 273 K HA -0.340 5.339 4.320 2.265 0.000 0.272 273 K C 2.102 178.700 176.600 -0.003 0.000 0.665 273 K CA 2.386 58.689 56.287 0.027 0.000 0.885 273 K CB -1.386 31.129 32.500 0.025 0.000 0.784 273 K HN 0.394 nan 8.250 nan 0.000 0.859 274 I N 1.541 122.109 120.570 -0.003 0.000 2.236 274 I HA -0.277 5.253 4.170 2.265 0.000 0.249 274 I C 2.267 178.295 176.117 -0.147 0.000 1.102 274 I CA 2.050 63.318 61.300 -0.052 0.000 1.365 274 I CB -0.537 37.462 38.000 -0.002 0.000 1.051 274 I HN 0.413 nan 8.210 nan 0.000 0.420 275 I N -1.727 118.741 120.570 -0.170 0.000 3.241 275 I HA 0.001 5.531 4.170 2.265 0.000 0.280 275 I C 1.817 177.841 176.117 -0.154 0.000 1.320 275 I CA 1.220 62.382 61.300 -0.230 0.000 1.413 275 I CB -0.709 37.208 38.000 -0.139 0.000 1.060 275 I HN 0.106 nan 8.210 nan 0.000 0.500 276 G N 0.381 109.121 108.800 -0.102 0.000 3.062 276 G HA2 0.324 5.644 3.960 2.265 0.000 0.228 276 G HA3 0.324 5.644 3.960 2.265 0.000 0.228 276 G C 1.276 176.133 174.900 -0.073 0.000 1.094 276 G CA 0.226 45.273 45.100 -0.088 0.000 0.782 276 G HN 0.624 nan 8.290 nan 0.000 0.541 277 G N -0.348 108.410 108.800 -0.069 0.000 2.233 277 G HA2 0.159 5.478 3.960 2.265 0.000 0.270 277 G HA3 0.159 5.478 3.960 2.265 0.000 0.270 277 G C 1.293 176.187 174.900 -0.009 0.000 1.011 277 G CA 1.363 46.436 45.100 -0.046 0.000 0.762 277 G HN 1.860 nan 8.290 nan 0.000 0.511 278 G N -2.433 106.368 108.800 0.002 0.000 2.307 278 G HA2 -0.040 5.279 3.960 2.265 0.000 0.210 278 G HA3 -0.040 5.279 3.960 2.265 0.000 0.210 278 G C 0.305 175.219 174.900 0.025 0.000 1.005 278 G CA 0.260 45.381 45.100 0.034 0.000 0.634 278 G HN 1.150 nan 8.290 nan 0.000 0.496 279 L N 2.439 123.661 121.223 -0.003 0.000 2.418 279 L HA 0.539 6.238 4.340 2.265 0.000 0.265 279 L C -1.872 174.992 176.870 -0.010 0.000 1.143 279 L CA -1.691 53.142 54.840 -0.011 0.000 0.809 279 L CB 0.177 42.213 42.059 -0.038 0.000 1.124 279 L HN -0.090 nan 8.230 nan 0.000 0.456 280 P HA 0.188 nan 4.420 nan 0.000 0.262 280 P C -1.077 176.219 177.300 -0.007 0.000 1.199 280 P CA 0.266 63.368 63.100 0.003 0.000 0.763 280 P CB 0.560 32.262 31.700 0.004 0.000 0.790 281 V N 2.301 122.220 119.914 0.009 0.000 3.258 281 V HA 0.918 6.397 4.120 2.265 0.000 0.299 281 V C 0.123 176.254 176.094 0.062 0.000 1.376 281 V CA -0.586 61.723 62.300 0.015 0.000 1.063 281 V CB 2.254 34.062 31.823 -0.024 0.000 1.103 281 V HN 0.712 nan 8.190 nan 0.000 0.451 282 G N -0.333 108.535 108.800 0.113 0.000 2.523 282 G HA2 0.941 6.260 3.960 2.265 0.000 0.291 282 G HA3 0.941 6.260 3.960 2.265 0.000 0.291 282 G C -1.490 173.545 174.900 0.226 0.000 1.450 282 G CA 0.181 45.370 45.100 0.149 0.000 0.790 282 G HN 1.774 nan 8.290 nan 0.000 0.496 283 A N -0.617 122.327 122.820 0.207 0.000 2.599 283 A HA 0.862 6.542 4.320 2.265 0.000 0.294 283 A C -1.653 176.026 177.584 0.159 0.000 1.055 283 A CA -0.527 51.595 52.037 0.142 0.000 0.683 283 A CB 1.134 20.206 19.000 0.120 0.000 1.278 283 A HN 2.289 nan 8.150 nan 0.000 0.412 284 Y N -0.718 119.553 120.300 -0.049 0.000 2.470 284 Y HA 0.870 6.778 4.550 2.265 0.000 0.341 284 Y C 0.038 175.882 175.900 -0.093 0.000 1.021 284 Y CA -0.369 57.703 58.100 -0.046 0.000 1.025 284 Y CB 1.246 39.688 38.460 -0.030 0.000 1.266 284 Y HN 1.506 nan 8.280 nan 0.000 0.448 285 G N 0.155 108.948 108.800 -0.012 0.000 2.682 285 G HA2 0.770 6.089 3.960 2.265 0.000 0.303 285 G HA3 0.770 6.089 3.960 2.265 0.000 0.303 285 G C -0.695 174.182 174.900 -0.038 0.000 1.341 285 G CA -0.499 44.541 45.100 -0.101 0.000 0.784 285 G HN 1.664 nan 8.290 nan 0.000 0.497 286 G N -1.065 107.691 108.800 -0.073 0.000 2.398 286 G HA2 0.356 5.675 3.960 2.265 0.000 0.251 286 G HA3 0.356 5.675 3.960 2.265 0.000 0.251 286 G C -1.153 173.691 174.900 -0.093 0.000 1.277 286 G CA -0.756 44.297 45.100 -0.079 0.000 0.927 286 G HN 0.645 nan 8.290 nan 0.000 0.477 287 K N 0.771 121.105 120.400 -0.111 0.000 2.511 287 K HA 0.156 5.835 4.320 2.265 0.000 0.280 287 K C 1.643 178.183 176.600 -0.099 0.000 1.008 287 K CA 0.160 56.384 56.287 -0.105 0.000 1.050 287 K CB 0.806 33.230 32.500 -0.127 0.000 0.889 287 K HN 0.529 nan 8.250 nan 0.000 0.484 288 R N 2.494 122.953 120.500 -0.068 0.000 2.112 288 R HA -0.228 5.472 4.340 2.265 0.000 0.242 288 R C 1.871 178.146 176.300 -0.041 0.000 1.137 288 R CA 2.175 58.244 56.100 -0.051 0.000 0.944 288 R CB -0.015 30.266 30.300 -0.032 0.000 0.857 288 R HN 0.790 nan 8.270 nan 0.000 0.435 289 E N 0.543 120.726 120.200 -0.027 0.000 2.204 289 E HA -0.202 5.507 4.350 2.265 0.000 0.195 289 E C 1.940 178.542 176.600 0.003 0.000 0.990 289 E CA 1.320 57.733 56.400 0.020 0.000 0.821 289 E CB -0.380 29.365 29.700 0.074 0.000 0.750 289 E HN 0.501 nan 8.360 nan 0.000 0.477 290 I N 0.490 120.955 120.570 -0.175 0.000 2.286 290 I HA -0.163 5.366 4.170 2.265 0.000 0.245 290 I C 2.506 178.554 176.117 -0.115 0.000 1.104 290 I CA 0.775 61.852 61.300 -0.370 0.000 1.397 290 I CB -0.314 37.322 38.000 -0.606 0.000 1.072 290 I HN 0.011 nan 8.210 nan 0.000 0.417 291 M N 0.237 119.791 119.600 -0.078 0.000 2.460 291 M HA -0.114 5.725 4.480 2.265 0.000 0.263 291 M C 2.073 178.373 176.300 -0.000 0.000 1.071 291 M CA 1.170 56.454 55.300 -0.027 0.000 1.096 291 M CB -0.953 31.607 32.600 -0.068 0.000 1.408 291 M HN 0.268 nan 8.290 nan 0.000 0.463 292 Q N 0.186 119.992 119.800 0.009 0.000 2.291 292 Q HA -0.049 5.650 4.340 2.265 0.000 0.206 292 Q C 1.925 177.957 176.000 0.052 0.000 0.976 292 Q CA 1.050 56.870 55.803 0.028 0.000 0.875 292 Q CB -0.546 28.215 28.738 0.038 0.000 0.927 292 Q HN 0.406 nan 8.270 nan 0.000 0.450 293 L N -0.386 120.883 121.223 0.077 0.000 2.478 293 L HA -0.025 5.674 4.340 2.265 0.000 0.223 293 L C 0.523 177.443 176.870 0.082 0.000 1.140 293 L CA 0.436 55.333 54.840 0.094 0.000 0.842 293 L CB -0.168 41.973 42.059 0.137 0.000 0.953 293 L HN -0.146 nan 8.230 nan 0.000 0.452 294 V N 0.648 120.606 119.914 0.072 0.000 2.555 294 V HA 0.375 5.854 4.120 2.265 0.000 0.286 294 V C 0.913 177.034 176.094 0.044 0.000 1.044 294 V CA -0.884 61.459 62.300 0.071 0.000 1.026 294 V CB 0.558 32.429 31.823 0.080 0.000 0.981 294 V HN 0.245 nan 8.190 nan 0.000 0.480 295 A N 7.941 130.785 122.820 0.041 0.000 2.483 295 A HA 0.396 6.075 4.320 2.265 0.000 0.238 295 A C -0.683 176.905 177.584 0.007 0.000 1.070 295 A CA -0.788 51.275 52.037 0.044 0.000 0.770 295 A CB -0.073 18.976 19.000 0.082 0.000 1.008 295 A HN 0.785 nan 8.150 nan 0.000 0.497 296 P HA 0.090 nan 4.420 nan 0.000 0.249 296 P C 1.014 178.340 177.300 0.043 0.000 1.229 296 P CA 0.947 64.078 63.100 0.051 0.000 0.788 296 P CB 0.292 32.021 31.700 0.050 0.000 1.072 297 A N 0.303 123.141 122.820 0.030 0.000 1.898 297 A HA 0.243 5.923 4.320 2.265 0.000 0.216 297 A C 1.478 179.086 177.584 0.040 0.000 1.181 297 A CA 1.545 53.598 52.037 0.028 0.000 0.620 297 A CB -1.061 17.948 19.000 0.015 0.000 0.819 297 A HN 0.371 nan 8.150 nan 0.000 0.442 298 G N -2.509 106.321 108.800 0.051 0.000 3.211 298 G HA2 0.489 5.808 3.960 2.265 0.000 0.262 298 G HA3 0.489 5.808 3.960 2.265 0.000 0.262 298 G C -2.076 172.869 174.900 0.075 0.000 1.352 298 G CA -0.047 45.089 45.100 0.061 0.000 1.004 298 G HN -0.005 nan 8.290 nan 0.000 0.559 299 P HA 0.059 nan 4.420 nan 0.000 0.230 299 P C 0.854 178.220 177.300 0.111 0.000 1.168 299 P CA 0.341 63.493 63.100 0.086 0.000 0.793 299 P CB 0.409 32.148 31.700 0.064 0.000 0.851 300 M N 0.878 120.540 119.600 0.103 0.000 2.292 300 M HA 0.072 5.912 4.480 2.265 0.000 0.342 300 M C -0.874 175.504 176.300 0.130 0.000 1.538 300 M CA -0.487 54.877 55.300 0.107 0.000 1.163 300 M CB -0.258 32.392 32.600 0.082 0.000 1.823 300 M HN -0.143 nan 8.290 nan 0.000 0.462 301 Y N 5.438 125.760 120.300 0.036 0.000 2.359 301 Y HA 0.220 6.129 4.550 2.265 0.000 0.334 301 Y C -0.305 175.620 175.900 0.042 0.000 1.058 301 Y CA 0.515 58.639 58.100 0.039 0.000 1.244 301 Y CB 0.425 38.903 38.460 0.029 0.000 1.187 301 Y HN 0.584 nan 8.280 nan 0.000 0.510 302 Q N 5.295 124.759 119.800 -0.561 0.000 2.280 302 Q HA 0.664 6.364 4.340 2.265 0.000 0.259 302 Q C -2.218 173.483 176.000 -0.498 0.000 0.964 302 Q CA -0.553 55.037 55.803 -0.355 0.000 0.844 302 Q CB 1.724 30.416 28.738 -0.077 0.000 1.334 302 Q HN 0.861 nan 8.270 nan 0.000 0.423 303 A N 1.542 124.136 122.820 -0.377 0.000 2.479 303 A HA 1.009 6.688 4.320 2.265 0.000 0.296 303 A C -0.698 176.858 177.584 -0.048 0.000 1.121 303 A CA -0.176 51.726 52.037 -0.226 0.000 0.743 303 A CB 2.081 20.966 19.000 -0.192 0.000 1.323 303 A HN 0.737 nan 8.150 nan 0.000 0.415 304 G N -0.346 108.450 108.800 -0.007 0.000 2.564 304 G HA2 0.440 5.759 3.960 2.265 0.000 0.282 304 G HA3 0.440 5.759 3.960 2.265 0.000 0.282 304 G C 0.212 175.132 174.900 0.033 0.000 1.469 304 G CA 0.619 45.735 45.100 0.026 0.000 1.185 304 G HN 0.653 nan 8.290 nan 0.000 0.585 305 T N 1.935 116.512 114.554 0.038 0.000 2.699 305 T HA -0.108 5.601 4.350 2.265 0.000 0.268 305 T C 2.001 176.721 174.700 0.033 0.000 1.036 305 T CA 1.244 63.368 62.100 0.040 0.000 1.147 305 T CB -0.169 68.724 68.868 0.041 0.000 0.862 305 T HN 0.342 nan 8.240 nan 0.000 0.446 306 L N 0.901 122.138 121.223 0.022 0.000 2.667 306 L HA 0.274 5.973 4.340 2.265 0.000 0.232 306 L C 0.670 177.540 176.870 0.000 0.000 1.138 306 L CA -0.357 54.486 54.840 0.005 0.000 0.921 306 L CB 0.186 42.241 42.059 -0.006 0.000 1.180 306 L HN 0.032 nan 8.230 nan 0.000 0.487 307 S N 0.470 116.184 115.700 0.023 0.000 2.568 307 S HA 0.301 6.130 4.470 2.265 0.000 0.282 307 S C 1.305 175.922 174.600 0.027 0.000 1.338 307 S CA 0.552 58.776 58.200 0.039 0.000 1.045 307 S CB 0.971 64.214 63.200 0.072 0.000 0.873 307 S HN 0.602 nan 8.310 nan 0.000 0.516 308 G N 2.117 110.916 108.800 -0.001 0.000 2.143 308 G HA2 -0.289 5.030 3.960 2.265 0.000 0.248 308 G HA3 -0.289 5.030 3.960 2.265 0.000 0.248 308 G C 0.105 174.939 174.900 -0.110 0.000 0.991 308 G CA 0.052 45.117 45.100 -0.060 0.000 0.689 308 G HN 0.842 nan 8.290 nan 0.000 0.522 309 N N 1.108 119.733 118.700 -0.125 0.000 2.217 309 N HA 0.006 6.105 4.740 2.265 0.000 0.268 309 N C 0.048 175.426 175.510 -0.220 0.000 1.290 309 N CA -0.035 52.912 53.050 -0.171 0.000 0.831 309 N CB 1.069 39.471 38.487 -0.141 0.000 1.057 309 N HN 0.232 nan 8.380 nan 0.000 0.481 310 P HA -0.167 nan 4.420 nan 0.000 0.218 310 P C 1.606 178.785 177.300 -0.201 0.000 1.148 310 P CA 1.190 64.126 63.100 -0.272 0.000 0.822 310 P CB 0.291 31.681 31.700 -0.518 0.000 0.784 311 L N -0.698 120.403 121.223 -0.204 0.000 2.072 311 L HA -0.070 5.629 4.340 2.265 0.000 0.205 311 L C 2.846 179.640 176.870 -0.127 0.000 1.079 311 L CA 1.479 56.235 54.840 -0.140 0.000 0.752 311 L CB -1.225 40.762 42.059 -0.121 0.000 0.906 311 L HN -0.051 nan 8.230 nan 0.000 0.436 312 A N -0.121 122.612 122.820 -0.145 0.000 1.930 312 A HA -0.179 5.501 4.320 2.265 0.000 0.217 312 A C 2.331 179.801 177.584 -0.191 0.000 1.175 312 A CA 1.330 53.277 52.037 -0.149 0.000 0.627 312 A CB -0.289 18.619 19.000 -0.153 0.000 0.815 312 A HN 0.247 nan 8.150 nan 0.000 0.443 313 M N -0.416 119.049 119.600 -0.226 0.000 2.099 313 M HA -0.095 5.744 4.480 2.265 0.000 0.262 313 M C 2.213 178.417 176.300 -0.160 0.000 1.067 313 M CA 2.023 57.173 55.300 -0.250 0.000 1.124 313 M CB -2.094 30.365 32.600 -0.235 0.000 1.353 313 M HN 0.408 nan 8.290 nan 0.000 0.410 314 T N 1.573 116.055 114.554 -0.120 0.000 2.652 314 T HA -0.106 5.604 4.350 2.265 0.000 0.267 314 T C 1.929 176.580 174.700 -0.083 0.000 1.039 314 T CA 1.957 64.008 62.100 -0.082 0.000 1.153 314 T CB -0.412 68.417 68.868 -0.065 0.000 0.863 314 T HN 0.503 nan 8.240 nan 0.000 0.428 315 A N 1.145 123.912 122.820 -0.089 0.000 1.972 315 A HA 0.144 5.823 4.320 2.265 0.000 0.219 315 A C 2.584 180.108 177.584 -0.100 0.000 1.169 315 A CA 1.813 53.802 52.037 -0.079 0.000 0.635 315 A CB -1.224 17.737 19.000 -0.065 0.000 0.810 315 A HN 0.525 nan 8.150 nan 0.000 0.446 316 G N -0.051 108.671 108.800 -0.130 0.000 2.394 316 G HA2 -0.124 5.195 3.960 2.265 0.000 0.215 316 G HA3 -0.124 5.195 3.960 2.265 0.000 0.215 316 G C 1.517 176.328 174.900 -0.148 0.000 1.165 316 G CA 0.995 45.998 45.100 -0.161 0.000 0.784 316 G HN 0.459 nan 8.290 nan 0.000 0.535 317 I N 0.321 120.822 120.570 -0.116 0.000 2.226 317 I HA -0.134 5.395 4.170 2.265 0.000 0.245 317 I C 2.673 178.755 176.117 -0.058 0.000 1.100 317 I CA 1.377 62.633 61.300 -0.073 0.000 1.374 317 I CB -0.062 37.908 38.000 -0.051 0.000 1.057 317 I HN 0.100 nan 8.210 nan 0.000 0.413 318 K N 0.828 121.185 120.400 -0.070 0.000 2.097 318 K HA -0.112 5.567 4.320 2.265 0.000 0.205 318 K C 1.945 178.484 176.600 -0.101 0.000 1.050 318 K CA 1.686 57.928 56.287 -0.076 0.000 0.938 318 K CB -0.401 32.053 32.500 -0.077 0.000 0.718 318 K HN 0.178 nan 8.250 nan 0.000 0.442 319 T N 1.024 115.515 114.554 -0.106 0.000 2.777 319 T HA -0.083 5.626 4.350 2.265 0.000 0.266 319 T C 1.493 176.161 174.700 -0.053 0.000 1.040 319 T CA 1.218 63.254 62.100 -0.107 0.000 1.141 319 T CB -0.180 68.623 68.868 -0.108 0.000 0.868 319 T HN 0.019 nan 8.240 nan 0.000 0.444 320 L N 1.245 122.440 121.223 -0.047 0.000 2.046 320 L HA -0.034 5.665 4.340 2.265 0.000 0.208 320 L C 2.480 179.448 176.870 0.164 0.000 1.077 320 L CA 1.602 56.497 54.840 0.091 0.000 0.747 320 L CB -0.751 41.323 42.059 0.024 0.000 0.896 320 L HN 0.330 nan 8.230 nan 0.000 0.432 321 E N -0.658 119.576 120.200 0.058 0.000 2.110 321 E HA -0.213 5.496 4.350 2.265 0.000 0.193 321 E C 2.303 178.903 176.600 0.001 0.000 0.988 321 E CA 1.023 57.442 56.400 0.031 0.000 0.804 321 E CB -0.240 29.459 29.700 -0.001 0.000 0.745 321 E HN 0.441 nan 8.360 nan 0.000 0.458 322 L N 0.602 121.801 121.223 -0.040 0.000 2.093 322 L HA -0.164 5.535 4.340 2.265 0.000 0.208 322 L C 2.397 179.252 176.870 -0.024 0.000 1.085 322 L CA 0.736 55.531 54.840 -0.074 0.000 0.755 322 L CB -0.250 41.692 42.059 -0.196 0.000 0.904 322 L HN 0.154 nan 8.230 nan 0.000 0.435 323 L N -0.702 120.543 121.223 0.037 0.000 2.275 323 L HA -0.147 5.552 4.340 2.265 0.000 0.215 323 L C 2.354 179.271 176.870 0.079 0.000 1.119 323 L CA 0.773 55.664 54.840 0.085 0.000 0.790 323 L CB -0.280 41.957 42.059 0.296 0.000 0.919 323 L HN 0.154 nan 8.230 nan 0.000 0.443 324 R N -0.671 119.840 120.500 0.018 0.000 2.323 324 R HA -0.007 5.692 4.340 2.265 0.000 0.198 324 R C 0.428 176.701 176.300 -0.044 0.000 0.988 324 R CA 0.065 56.109 56.100 -0.093 0.000 1.041 324 R CB 0.166 30.398 30.300 -0.114 0.000 0.926 324 R HN 0.253 nan 8.270 nan 0.000 0.476 325 Q N 0.372 120.161 119.800 -0.018 0.000 2.382 325 Q HA 0.201 5.900 4.340 2.265 0.000 0.229 325 Q C -2.212 173.788 176.000 -0.001 0.000 1.006 325 Q CA -2.312 53.483 55.803 -0.013 0.000 0.916 325 Q CB -0.069 28.659 28.738 -0.016 0.000 1.235 325 Q HN -0.068 nan 8.270 nan 0.000 0.512 326 P HA 0.022 nan 4.420 nan 0.000 0.265 326 P C 0.418 177.733 177.300 0.026 0.000 1.193 326 P CA 0.992 64.102 63.100 0.016 0.000 0.765 326 P CB 0.262 31.968 31.700 0.009 0.000 0.823 327 G N 2.150 110.985 108.800 0.058 0.000 2.180 327 G HA2 -0.339 4.980 3.960 2.265 0.000 0.263 327 G HA3 -0.339 4.980 3.960 2.265 0.000 0.263 327 G C 1.216 176.181 174.900 0.107 0.000 0.989 327 G CA 0.867 46.020 45.100 0.088 0.000 0.692 327 G HN 0.488 nan 8.290 nan 0.000 0.526 328 T N -0.374 114.218 114.554 0.063 0.000 2.555 328 T HA -0.181 5.528 4.350 2.265 0.000 0.264 328 T C 1.938 176.619 174.700 -0.032 0.000 1.083 328 T CA 2.135 64.221 62.100 -0.024 0.000 1.179 328 T CB -0.297 68.481 68.868 -0.151 0.000 0.863 328 T HN 0.493 nan 8.240 nan 0.000 0.412 329 Y N 1.320 121.698 120.300 0.129 0.000 2.352 329 Y HA -0.033 5.875 4.550 2.264 0.000 0.292 329 Y C 2.515 178.478 175.900 0.104 0.000 1.136 329 Y CA 0.774 58.946 58.100 0.120 0.000 1.227 329 Y CB -0.286 38.239 38.460 0.107 0.000 0.991 329 Y HN 0.285 nan 8.280 nan 0.000 0.545 330 E N -1.096 119.241 120.200 0.229 0.000 2.150 330 E HA -0.200 5.509 4.350 2.265 0.000 0.193 330 E C 1.692 178.373 176.600 0.134 0.000 0.985 330 E CA 1.032 57.528 56.400 0.160 0.000 0.814 330 E CB -0.457 29.326 29.700 0.139 0.000 0.752 330 E HN 0.540 nan 8.360 nan 0.000 0.466 331 Y N 0.799 121.123 120.300 0.041 0.000 2.163 331 Y HA -0.121 5.788 4.550 2.266 0.000 0.288 331 Y C 1.721 177.630 175.900 0.014 0.000 1.136 331 Y CA 1.334 59.445 58.100 0.018 0.000 1.147 331 Y CB -0.184 38.277 38.460 0.001 0.000 0.987 331 Y HN -0.029 nan 8.280 nan 0.000 0.509 332 L N -0.128 121.095 121.223 0.000 0.000 2.079 332 L HA -0.233 5.466 4.340 2.265 0.000 0.210 332 L C 2.107 178.928 176.870 -0.083 0.000 1.081 332 L CA 1.926 56.729 54.840 -0.062 0.000 0.752 332 L CB -0.571 41.511 42.059 0.039 0.000 0.896 332 L HN 0.210 nan 8.230 nan 0.000 0.433 333 D N -0.798 119.595 120.400 -0.012 0.000 2.183 333 D HA -0.214 5.785 4.640 2.265 0.000 0.203 333 D C 2.215 178.470 176.300 -0.076 0.000 0.969 333 D CA 0.790 54.785 54.000 -0.008 0.000 0.842 333 D CB 0.151 40.985 40.800 0.055 0.000 0.957 333 D HN 0.241 nan 8.370 nan 0.000 0.484 334 Q N 0.277 120.006 119.800 -0.119 0.000 1.993 334 Q HA -0.163 5.536 4.340 2.265 0.000 0.202 334 Q C 2.434 178.305 176.000 -0.215 0.000 0.984 334 Q CA 2.021 57.735 55.803 -0.149 0.000 0.837 334 Q CB -0.277 28.368 28.738 -0.156 0.000 0.902 334 Q HN 0.577 nan 8.270 nan 0.000 0.423 335 I N -1.847 118.511 120.570 -0.352 0.000 2.439 335 I HA -0.091 5.439 4.170 2.265 0.000 0.251 335 I C 1.804 177.764 176.117 -0.261 0.000 1.139 335 I CA 1.468 62.581 61.300 -0.312 0.000 1.438 335 I CB -0.584 37.176 38.000 -0.399 0.000 1.085 335 I HN 0.002 nan 8.210 nan 0.000 0.427 336 T N 1.071 115.476 114.554 -0.249 0.000 2.904 336 T HA -0.120 5.589 4.350 2.265 0.000 0.267 336 T C 1.833 176.373 174.700 -0.267 0.000 1.059 336 T CA 1.602 63.536 62.100 -0.277 0.000 1.137 336 T CB -0.175 68.590 68.868 -0.171 0.000 0.879 336 T HN 0.429 nan 8.240 nan 0.000 0.467 337 K N 1.129 121.424 120.400 -0.175 0.000 2.057 337 K HA -0.011 5.668 4.320 2.265 0.000 0.206 337 K C 2.530 179.039 176.600 -0.152 0.000 1.050 337 K CA 0.879 57.088 56.287 -0.130 0.000 0.935 337 K CB -0.040 32.416 32.500 -0.074 0.000 0.715 337 K HN 0.109 nan 8.250 nan 0.000 0.439 338 R N 0.727 121.131 120.500 -0.160 0.000 2.081 338 R HA -0.078 5.621 4.340 2.265 0.000 0.235 338 R C 2.445 178.623 176.300 -0.203 0.000 1.131 338 R CA 1.227 57.237 56.100 -0.149 0.000 0.960 338 R CB -0.286 29.936 30.300 -0.130 0.000 0.856 338 R HN 0.297 nan 8.270 nan 0.000 0.436 339 L N -0.054 120.993 121.223 -0.293 0.000 1.970 339 L HA -0.235 5.464 4.340 2.265 0.000 0.212 339 L C 2.426 179.028 176.870 -0.446 0.000 1.071 339 L CA 1.931 56.520 54.840 -0.418 0.000 0.751 339 L CB -0.575 41.103 42.059 -0.634 0.000 0.889 339 L HN 0.276 nan 8.230 nan 0.000 0.432 340 S N -0.337 115.087 115.700 -0.459 0.000 2.353 340 S HA -0.239 5.591 4.470 2.265 0.000 0.222 340 S C 1.574 176.077 174.600 -0.163 0.000 1.035 340 S CA 1.880 59.890 58.200 -0.316 0.000 1.025 340 S CB -0.305 62.768 63.200 -0.211 0.000 0.902 340 S HN 0.487 nan 8.310 nan 0.000 0.440 341 D N 0.689 121.013 120.400 -0.127 0.000 2.106 341 D HA -0.070 5.929 4.640 2.265 0.000 0.191 341 D C 2.142 178.397 176.300 -0.075 0.000 0.997 341 D CA 1.452 55.411 54.000 -0.069 0.000 0.834 341 D CB -1.205 39.559 40.800 -0.060 0.000 0.956 341 D HN 0.545 nan 8.370 nan 0.000 0.448 342 G N 0.578 109.307 108.800 -0.119 0.000 2.440 342 G HA2 -0.234 5.085 3.960 2.265 0.000 0.218 342 G HA3 -0.234 5.085 3.960 2.265 0.000 0.218 342 G C 1.589 176.411 174.900 -0.131 0.000 1.154 342 G CA 0.389 45.422 45.100 -0.113 0.000 0.767 342 G HN 0.168 nan 8.290 nan 0.000 0.552 343 L N 0.184 121.271 121.223 -0.226 0.000 2.083 343 L HA 0.089 5.788 4.340 2.265 0.000 0.209 343 L C 2.851 179.685 176.870 -0.060 0.000 1.083 343 L CA 1.087 55.704 54.840 -0.371 0.000 0.752 343 L CB -0.548 41.068 42.059 -0.738 0.000 0.899 343 L HN 0.209 nan 8.230 nan 0.000 0.433 344 L N -1.814 119.460 121.223 0.085 0.000 2.095 344 L HA -0.079 5.620 4.340 2.265 0.000 0.204 344 L C 2.583 179.518 176.870 0.108 0.000 1.080 344 L CA 0.925 55.881 54.840 0.194 0.000 0.759 344 L CB -0.726 41.409 42.059 0.127 0.000 0.914 344 L HN 0.213 nan 8.230 nan 0.000 0.439 345 A N 0.402 123.249 122.820 0.045 0.000 1.902 345 A HA -0.164 5.515 4.320 2.265 0.000 0.217 345 A C 2.213 179.824 177.584 0.045 0.000 1.181 345 A CA 1.420 53.476 52.037 0.032 0.000 0.623 345 A CB -0.614 18.389 19.000 0.004 0.000 0.818 345 A HN 0.335 nan 8.150 nan 0.000 0.443 346 I N -0.349 120.243 120.570 0.037 0.000 2.252 346 I HA -0.266 5.263 4.170 2.265 0.000 0.245 346 I C 2.987 179.178 176.117 0.123 0.000 1.102 346 I CA 0.955 62.287 61.300 0.053 0.000 1.385 346 I CB -0.368 37.639 38.000 0.012 0.000 1.064 346 I HN 0.367 nan 8.210 nan 0.000 0.414 347 A N 0.210 123.137 122.820 0.178 0.000 1.883 347 A HA -0.319 5.360 4.320 2.265 0.000 0.217 347 A C 2.223 179.927 177.584 0.200 0.000 1.186 347 A CA 2.120 54.322 52.037 0.274 0.000 0.624 347 A CB -0.720 18.475 19.000 0.326 0.000 0.822 347 A HN 0.421 nan 8.150 nan 0.000 0.444 348 Q N -0.090 119.786 119.800 0.127 0.000 1.975 348 Q HA -0.225 5.474 4.340 2.265 0.000 0.205 348 Q C 1.923 177.957 176.000 0.056 0.000 0.990 348 Q CA 2.385 58.233 55.803 0.075 0.000 0.845 348 Q CB -0.338 28.432 28.738 0.053 0.000 0.913 348 Q HN 0.758 nan 8.270 nan 0.000 0.420 349 E N -0.895 119.338 120.200 0.056 0.000 2.171 349 E HA -0.186 5.523 4.350 2.265 0.000 0.197 349 E C 1.650 178.276 176.600 0.042 0.000 0.997 349 E CA 1.572 57.996 56.400 0.040 0.000 0.810 349 E CB -0.175 29.548 29.700 0.038 0.000 0.738 349 E HN 0.616 nan 8.360 nan 0.000 0.467 350 T N -3.074 111.531 114.554 0.084 0.000 3.107 350 T HA 0.273 5.982 4.350 2.265 0.000 0.249 350 T C 1.387 176.041 174.700 -0.077 0.000 1.096 350 T CA 0.250 62.403 62.100 0.088 0.000 1.012 350 T CB 0.618 69.647 68.868 0.268 0.000 0.977 350 T HN 0.262 nan 8.240 nan 0.000 0.527 351 G N 1.228 109.984 108.800 -0.073 0.000 2.160 351 G HA2 -0.204 5.115 3.960 2.265 0.000 0.244 351 G HA3 -0.204 5.115 3.960 2.265 0.000 0.244 351 G C -0.364 174.362 174.900 -0.289 0.000 1.022 351 G CA -0.130 44.865 45.100 -0.174 0.000 0.741 351 G HN 0.770 nan 8.290 nan 0.000 0.508 352 H N 0.049 119.150 119.070 0.053 0.000 2.481 352 H HA 0.656 6.579 4.556 2.278 0.000 0.333 352 H C 0.654 176.030 175.328 0.081 0.000 1.066 352 H CA 0.080 56.168 56.048 0.067 0.000 1.209 352 H CB 1.688 31.523 29.762 0.120 0.000 1.445 352 H HN 0.572 nan 8.280 nan 0.000 0.488 353 A N 2.796 125.715 122.820 0.166 0.000 2.492 353 A HA 0.578 6.257 4.320 2.265 0.000 0.254 353 A C -0.038 177.606 177.584 0.100 0.000 1.091 353 A CA 0.546 52.642 52.037 0.098 0.000 0.768 353 A CB -0.405 18.632 19.000 0.061 0.000 1.028 353 A HN 0.835 nan 8.150 nan 0.000 0.498 354 A N 1.202 124.020 122.820 -0.002 0.000 2.601 354 A HA 0.711 6.390 4.320 2.265 0.000 0.291 354 A C -0.478 177.017 177.584 -0.148 0.000 1.075 354 A CA 0.021 51.951 52.037 -0.179 0.000 0.671 354 A CB 0.566 19.308 19.000 -0.431 0.000 1.277 354 A HN 2.527 nan 8.150 nan 0.000 0.417 355 C N -0.862 118.321 119.300 -0.195 0.000 3.241 355 C HA 1.082 6.901 4.460 2.265 0.000 0.312 355 C C 0.369 175.385 174.990 0.044 0.000 1.350 355 C CA 0.251 59.241 59.018 -0.047 0.000 1.415 355 C CB 1.194 28.915 27.740 -0.032 0.000 1.770 355 C HN 2.575 nan 8.230 nan 0.000 0.466 356 G N -0.420 108.468 108.800 0.148 0.000 2.529 356 G HA2 1.021 6.340 3.960 2.265 0.000 0.238 356 G HA3 1.021 6.340 3.960 2.265 0.000 0.238 356 G C -0.392 174.660 174.900 0.253 0.000 1.207 356 G CA 0.110 45.365 45.100 0.257 0.000 0.928 356 G HN 2.706 nan 8.290 nan 0.000 0.495 357 G N -1.449 107.498 108.800 0.244 0.000 2.350 357 G HA2 0.689 6.008 3.960 2.265 0.000 0.304 357 G HA3 0.689 6.008 3.960 2.265 0.000 0.304 357 G C -1.573 173.410 174.900 0.138 0.000 1.421 357 G CA 0.625 45.868 45.100 0.239 0.000 0.934 357 G HN 1.835 nan 8.290 nan 0.000 0.632 358 Q N -1.835 118.034 119.800 0.115 0.000 2.472 358 Q HA 0.759 6.458 4.340 2.265 0.000 0.281 358 Q C -1.616 174.454 176.000 0.116 0.000 0.997 358 Q CA -1.061 54.678 55.803 -0.108 0.000 0.828 358 Q CB 2.181 30.849 28.738 -0.116 0.000 1.443 358 Q HN 1.307 nan 8.270 nan 0.000 0.390 359 V N 1.592 121.584 119.914 0.129 0.000 2.567 359 V HA 0.717 6.196 4.120 2.265 0.000 0.298 359 V C 0.115 176.301 176.094 0.153 0.000 1.047 359 V CA 0.282 62.720 62.300 0.230 0.000 0.880 359 V CB 0.925 32.985 31.823 0.395 0.000 1.009 359 V HN 1.095 nan 8.190 nan 0.000 0.429 360 S N 4.026 119.804 115.700 0.131 0.000 3.330 360 S HA -0.179 5.650 4.470 2.265 0.000 0.630 360 S C 1.197 175.858 174.600 0.101 0.000 2.776 360 S CA 1.234 59.523 58.200 0.147 0.000 3.494 360 S CB -1.148 62.180 63.200 0.213 0.000 0.291 360 S HN 2.132 nan 8.310 nan 0.000 1.451 361 G N 0.940 109.822 108.800 0.136 0.000 3.530 361 G HA2 0.460 5.779 3.960 2.265 0.000 0.269 361 G HA3 0.460 5.779 3.960 2.265 0.000 0.269 361 G C -0.182 174.816 174.900 0.164 0.000 1.314 361 G CA 0.477 45.647 45.100 0.116 0.000 1.441 361 G HN 0.656 nan 8.290 nan 0.000 0.595 362 M N 0.874 120.512 119.600 0.063 0.000 2.326 362 M HA 0.674 6.513 4.480 2.265 0.000 0.292 362 M C -1.511 174.471 176.300 -0.529 0.000 1.081 362 M CA -1.097 54.118 55.300 -0.141 0.000 0.919 362 M CB 1.890 34.512 32.600 0.036 0.000 1.634 362 M HN 0.171 nan 8.290 nan 0.000 0.451 363 F N 1.772 121.184 119.950 -0.897 0.000 2.715 363 F HA 1.035 6.920 4.527 2.264 0.000 0.318 363 F C -0.842 174.482 175.800 -0.794 0.000 1.141 363 F CA -0.763 56.602 58.000 -1.058 0.000 0.950 363 F CB 1.302 39.967 39.000 -0.559 0.000 1.374 363 F HN 0.564 nan 8.300 nan 0.000 0.477 364 G N 0.140 108.745 108.800 -0.324 0.000 2.696 364 G HA2 0.617 5.936 3.960 2.265 0.000 0.295 364 G HA3 0.617 5.936 3.960 2.265 0.000 0.295 364 G C -2.765 172.116 174.900 -0.031 0.000 1.398 364 G CA -0.811 44.152 45.100 -0.228 0.000 0.920 364 G HN 0.879 nan 8.290 nan 0.000 0.492 365 F N 1.646 121.283 119.950 -0.522 0.000 2.831 365 F HA 0.665 6.536 4.527 2.239 0.000 0.346 365 F C -1.707 173.723 175.800 -0.616 0.000 1.224 365 F CA -1.561 56.204 58.000 -0.391 0.000 1.048 365 F CB 1.003 39.838 39.000 -0.274 0.000 1.339 365 F HN 0.324 nan 8.300 nan 0.000 0.514 366 F N 5.006 124.572 119.950 -0.639 0.000 2.458 366 F HA 0.436 6.326 4.527 2.270 0.000 0.330 366 F C -0.132 175.227 175.800 -0.735 0.000 1.082 366 F CA -0.736 56.922 58.000 -0.571 0.000 0.995 366 F CB 1.127 39.937 39.000 -0.317 0.000 1.170 366 F HN 0.288 nan 8.300 nan 0.000 0.478 367 F N 1.617 121.457 119.950 -0.183 0.000 2.660 367 F HA 0.329 6.171 4.527 2.192 0.000 0.342 367 F C 0.454 176.200 175.800 -0.091 0.000 1.195 367 F CA -0.061 57.828 58.000 -0.186 0.000 1.300 367 F CB 0.226 39.172 39.000 -0.091 0.000 1.616 367 F HN 0.429 nan 8.300 nan 0.000 0.592 368 T N -0.585 113.999 114.554 0.050 0.000 2.840 368 T HA 0.106 5.815 4.350 2.265 0.000 0.317 368 T C 0.664 175.347 174.700 -0.028 0.000 1.401 368 T CA -0.550 61.559 62.100 0.014 0.000 1.028 368 T CB 1.371 70.224 68.868 -0.025 0.000 1.317 368 T HN 0.569 nan 8.240 nan 0.000 0.495 369 E N 1.808 121.995 120.200 -0.022 0.000 2.285 369 E HA 0.335 6.044 4.350 2.265 0.000 0.194 369 E C 1.288 177.862 176.600 -0.044 0.000 0.997 369 E CA 0.654 57.038 56.400 -0.026 0.000 0.845 369 E CB -0.466 29.227 29.700 -0.012 0.000 0.782 369 E HN 1.099 nan 8.360 nan 0.000 0.491 370 G N 2.292 111.052 108.800 -0.067 0.000 2.581 370 G HA2 -0.316 5.003 3.960 2.265 0.000 0.291 370 G HA3 -0.316 5.003 3.960 2.265 0.000 0.291 370 G C -1.825 173.056 174.900 -0.033 0.000 1.277 370 G CA 0.314 45.363 45.100 -0.085 0.000 0.959 370 G HN 0.449 nan 8.290 nan 0.000 0.554 371 P HA 0.451 nan 4.420 nan 0.000 0.272 371 P C -0.359 176.880 177.300 -0.101 0.000 1.240 371 P CA -0.273 62.791 63.100 -0.060 0.000 0.791 371 P CB 0.964 32.650 31.700 -0.024 0.000 0.978 372 V N 2.597 122.342 119.914 -0.281 0.000 2.364 372 V HA 0.098 5.577 4.120 2.265 0.000 0.272 372 V C 0.840 176.728 176.094 -0.342 0.000 1.036 372 V CA 0.094 62.181 62.300 -0.355 0.000 0.880 372 V CB 0.105 31.475 31.823 -0.755 0.000 0.991 372 V HN 0.613 nan 8.190 nan 0.000 0.460 373 H N 2.728 121.703 119.070 -0.158 0.000 2.750 373 H HA 0.285 6.200 4.556 2.266 0.000 0.263 373 H C 0.781 176.076 175.328 -0.056 0.000 0.964 373 H CA 0.319 56.300 56.048 -0.110 0.000 1.205 373 H CB 0.503 30.195 29.762 -0.117 0.000 1.454 373 H HN 0.776 nan 8.280 nan 0.000 0.503 374 N N -2.062 116.664 118.700 0.043 0.000 3.106 374 N HA -0.069 6.030 4.740 2.265 0.000 0.253 374 N C -0.075 175.484 175.510 0.081 0.000 1.506 374 N CA -0.623 52.476 53.050 0.082 0.000 0.876 374 N CB 1.072 39.624 38.487 0.109 0.000 1.452 374 N HN -0.130 nan 8.380 nan 0.000 0.542 375 Y N 0.672 120.961 120.300 -0.019 0.000 2.165 375 Y HA -0.185 5.718 4.550 2.254 0.000 0.286 375 Y C 2.461 178.349 175.900 -0.020 0.000 1.155 375 Y CA 2.326 60.413 58.100 -0.022 0.000 1.164 375 Y CB -0.350 38.091 38.460 -0.032 0.000 0.978 375 Y HN 0.806 nan 8.280 nan 0.000 0.513 376 E N -0.239 119.916 120.200 -0.075 0.000 2.070 376 E HA -0.257 5.453 4.350 2.265 0.000 0.197 376 E C 1.649 178.160 176.600 -0.148 0.000 1.004 376 E CA 1.836 58.138 56.400 -0.163 0.000 0.805 376 E CB -0.158 29.501 29.700 -0.068 0.000 0.744 376 E HN 0.526 nan 8.360 nan 0.000 0.451 377 D N 0.308 120.648 120.400 -0.099 0.000 2.117 377 D HA -0.143 5.857 4.640 2.265 0.000 0.197 377 D C 1.908 178.108 176.300 -0.167 0.000 0.987 377 D CA 1.307 55.235 54.000 -0.120 0.000 0.829 377 D CB -0.428 40.305 40.800 -0.112 0.000 0.961 377 D HN 0.317 nan 8.370 nan 0.000 0.460 378 A N 1.190 123.911 122.820 -0.166 0.000 1.948 378 A HA -0.216 5.463 4.320 2.265 0.000 0.220 378 A C 2.002 179.664 177.584 0.130 0.000 1.177 378 A CA 1.420 53.396 52.037 -0.101 0.000 0.636 378 A CB -0.502 18.622 19.000 0.206 0.000 0.815 378 A HN 0.133 nan 8.150 nan 0.000 0.449 379 K N -0.470 119.937 120.400 0.012 0.000 2.555 379 K HA -0.001 5.678 4.320 2.265 0.000 0.193 379 K C 1.240 177.855 176.600 0.025 0.000 1.032 379 K CA 0.639 56.944 56.287 0.030 0.000 1.004 379 K CB -0.008 32.312 32.500 -0.299 0.000 0.804 379 K HN 0.434 nan 8.250 nan 0.000 0.496 380 K N 0.330 120.722 120.400 -0.013 0.000 2.459 380 K HA 0.072 5.751 4.320 2.265 0.000 0.193 380 K C 0.111 176.722 176.600 0.018 0.000 1.030 380 K CA -0.014 56.266 56.287 -0.013 0.000 1.026 380 K CB 0.459 32.934 32.500 -0.041 0.000 0.809 380 K HN -0.049 nan 8.250 nan 0.000 0.504 381 S N 1.986 117.709 115.700 0.040 0.000 2.560 381 S HA -0.065 5.765 4.470 2.265 0.000 0.284 381 S C 0.095 174.744 174.600 0.080 0.000 1.327 381 S CA -0.219 58.017 58.200 0.060 0.000 1.055 381 S CB 0.577 63.791 63.200 0.023 0.000 0.868 381 S HN 0.167 nan 8.310 nan 0.000 0.506 382 D N 2.425 122.894 120.400 0.114 0.000 2.498 382 D HA 0.092 6.091 4.640 2.265 0.000 0.229 382 D C 0.815 177.194 176.300 0.131 0.000 1.188 382 D CA -0.401 53.653 54.000 0.090 0.000 1.028 382 D CB -0.176 40.647 40.800 0.038 0.000 1.087 382 D HN 0.212 nan 8.370 nan 0.000 0.510 383 L N 2.686 123.981 121.223 0.121 0.000 2.129 383 L HA -0.191 5.508 4.340 2.265 0.000 0.212 383 L C 2.280 179.261 176.870 0.185 0.000 1.087 383 L CA 1.402 56.336 54.840 0.157 0.000 0.757 383 L CB -1.059 41.083 42.059 0.138 0.000 0.896 383 L HN 0.414 nan 8.230 nan 0.000 0.434 384 Q N 0.025 119.892 119.800 0.113 0.000 2.084 384 Q HA -0.226 5.473 4.340 2.265 0.000 0.202 384 Q C 2.336 178.370 176.000 0.055 0.000 0.978 384 Q CA 1.897 57.748 55.803 0.080 0.000 0.844 384 Q CB -0.149 28.617 28.738 0.046 0.000 0.898 384 Q HN 0.443 nan 8.270 nan 0.000 0.426 385 K N -1.091 119.306 120.400 -0.004 0.000 2.057 385 K HA -0.150 5.530 4.320 2.265 0.000 0.206 385 K C 1.967 178.539 176.600 -0.047 0.000 1.050 385 K CA 1.193 57.378 56.287 -0.169 0.000 0.935 385 K CB -0.415 31.795 32.500 -0.483 0.000 0.715 385 K HN 0.275 nan 8.250 nan 0.000 0.439 386 F N 1.449 121.449 119.950 0.084 0.000 2.091 386 F HA -0.271 4.252 4.527 -0.005 0.000 0.299 386 F C 2.535 178.516 175.800 0.302 0.000 1.103 386 F CA 1.988 60.227 58.000 0.397 0.000 1.228 386 F CB -0.784 38.394 39.000 0.297 0.000 0.984 386 F HN 0.064 nan 8.300 nan 0.000 0.477 387 S N 0.177 116.009 115.700 0.220 0.000 2.359 387 S HA -0.242 5.588 4.470 2.265 0.000 0.223 387 S C 2.235 176.846 174.600 0.018 0.000 1.039 387 S CA 1.695 59.943 58.200 0.079 0.000 1.042 387 S CB -0.339 62.927 63.200 0.110 0.000 0.915 387 S HN 0.469 nan 8.310 nan 0.000 0.439 388 R N -0.719 119.803 120.500 0.036 0.000 2.096 388 R HA -0.085 5.614 4.340 2.265 0.000 0.235 388 R C 2.147 178.454 176.300 0.011 0.000 1.127 388 R CA 1.654 57.764 56.100 0.017 0.000 0.968 388 R CB -0.618 29.684 30.300 0.003 0.000 0.861 388 R HN 0.553 nan 8.270 nan 0.000 0.440 389 F N 1.365 121.238 119.950 -0.128 0.000 2.102 389 F HA -0.230 5.613 4.527 2.193 0.000 0.298 389 F C 2.530 178.211 175.800 -0.198 0.000 1.105 389 F CA 1.703 59.634 58.000 -0.115 0.000 1.239 389 F CB -0.583 38.468 39.000 0.084 0.000 0.991 389 F HN 0.068 nan 8.300 nan 0.000 0.474 390 H N 0.246 118.980 119.070 -0.560 0.000 2.387 390 H HA -0.159 5.768 4.556 2.285 0.000 0.299 390 H C 2.311 177.387 175.328 -0.420 0.000 1.099 390 H CA 1.905 57.548 56.048 -0.675 0.000 1.315 390 H CB -0.102 29.250 29.762 -0.685 0.000 1.380 390 H HN 0.154 nan 8.280 nan 0.000 0.513 391 R N 0.362 120.815 120.500 -0.077 0.000 2.073 391 R HA 0.001 5.700 4.340 2.265 0.000 0.229 391 R C 2.737 178.933 176.300 -0.174 0.000 1.120 391 R CA 1.382 57.471 56.100 -0.018 0.000 0.967 391 R CB -1.170 29.163 30.300 0.056 0.000 0.862 391 R HN 0.411 nan 8.270 nan 0.000 0.436 392 G N 0.098 108.775 108.800 -0.205 0.000 2.432 392 G HA2 -0.220 5.099 3.960 2.265 0.000 0.219 392 G HA3 -0.220 5.099 3.960 2.265 0.000 0.219 392 G C 1.278 175.985 174.900 -0.322 0.000 1.135 392 G CA 0.808 45.775 45.100 -0.222 0.000 0.767 392 G HN 0.189 nan 8.290 nan 0.000 0.550 393 M N -0.317 118.999 119.600 -0.474 0.000 2.200 393 M HA 0.122 5.961 4.480 2.265 0.000 0.265 393 M C 2.454 178.552 176.300 -0.336 0.000 1.066 393 M CA 0.609 55.619 55.300 -0.483 0.000 1.127 393 M CB -0.949 31.192 32.600 -0.764 0.000 1.379 393 M HN 0.186 nan 8.290 nan 0.000 0.420 394 L N 0.850 121.872 121.223 -0.335 0.000 2.012 394 L HA -0.185 5.514 4.340 2.265 0.000 0.210 394 L C 2.166 178.766 176.870 -0.450 0.000 1.073 394 L CA 1.900 56.656 54.840 -0.140 0.000 0.748 394 L CB -0.794 41.262 42.059 -0.005 0.000 0.891 394 L HN 0.355 nan 8.230 nan 0.000 0.431 395 E N -1.329 118.423 120.200 -0.747 0.000 2.204 395 E HA -0.209 5.500 4.350 2.265 0.000 0.195 395 E C 1.647 177.961 176.600 -0.476 0.000 0.990 395 E CA 0.672 56.495 56.400 -0.960 0.000 0.821 395 E CB -0.023 29.333 29.700 -0.573 0.000 0.750 395 E HN 0.479 nan 8.360 nan 0.000 0.477 396 Q N -0.641 118.971 119.800 -0.313 0.000 2.360 396 Q HA 0.088 5.788 4.340 2.265 0.000 0.202 396 Q C 0.883 176.787 176.000 -0.159 0.000 0.915 396 Q CA 0.657 56.343 55.803 -0.195 0.000 0.943 396 Q CB 1.168 29.811 28.738 -0.158 0.000 1.064 396 Q HN 0.388 nan 8.270 nan 0.000 0.511 397 G N 1.082 109.780 108.800 -0.171 0.000 2.142 397 G HA2 -0.180 5.139 3.960 2.265 0.000 0.225 397 G HA3 -0.180 5.139 3.960 2.265 0.000 0.225 397 G C -0.126 174.803 174.900 0.048 0.000 1.015 397 G CA -0.246 44.758 45.100 -0.161 0.000 0.716 397 G HN 0.207 nan 8.290 nan 0.000 0.508 398 I N 0.071 120.721 120.570 0.134 0.000 2.436 398 I HA 0.387 5.916 4.170 2.265 0.000 0.289 398 I C -0.549 175.680 176.117 0.186 0.000 1.010 398 I CA -1.732 59.668 61.300 0.167 0.000 1.098 398 I CB 1.574 39.593 38.000 0.033 0.000 1.266 398 I HN 0.130 nan 8.210 nan 0.000 0.434 399 Y N 7.090 127.450 120.300 0.100 0.000 2.434 399 Y HA 0.572 6.502 4.550 2.299 0.000 0.341 399 Y C -0.774 175.149 175.900 0.040 0.000 0.965 399 Y CA -0.302 57.779 58.100 -0.032 0.000 1.205 399 Y CB 0.880 39.294 38.460 -0.076 0.000 1.121 399 Y HN 0.422 nan 8.280 nan 0.000 0.507 400 L N 4.611 125.557 121.223 -0.461 0.000 2.332 400 L HA 0.730 6.429 4.340 2.265 0.000 0.269 400 L C 0.184 176.871 176.870 -0.305 0.000 1.016 400 L CA -1.615 53.068 54.840 -0.262 0.000 0.809 400 L CB 1.398 43.310 42.059 -0.246 0.000 1.280 400 L HN 0.664 nan 8.230 nan 0.000 0.447 401 A N 2.370 125.129 122.820 -0.102 0.000 2.566 401 A HA 0.166 5.845 4.320 2.265 0.000 0.245 401 A C -1.853 175.799 177.584 0.113 0.000 1.056 401 A CA -0.692 51.328 52.037 -0.028 0.000 0.757 401 A CB -0.606 18.436 19.000 0.070 0.000 0.979 401 A HN 0.501 nan 8.150 nan 0.000 0.508 402 P HA 0.068 nan 4.420 nan 0.000 0.262 402 P C -0.267 176.923 177.300 -0.183 0.000 1.647 402 P CA 0.652 63.407 63.100 -0.574 0.000 0.865 402 P CB -0.282 30.777 31.700 -1.068 0.000 1.834 403 S N 0.017 115.791 115.700 0.123 0.000 2.578 403 S HA 0.154 5.983 4.470 2.265 0.000 0.285 403 S C 0.598 174.910 174.600 -0.480 0.000 1.126 403 S CA -0.441 57.753 58.200 -0.010 0.000 0.878 403 S CB 1.473 64.708 63.200 0.059 0.000 1.091 403 S HN -0.007 nan 8.310 nan 0.000 0.450 404 Q N 2.427 121.552 119.800 -1.124 0.000 2.230 404 Q HA 0.215 5.914 4.340 2.265 0.000 0.202 404 Q C -0.092 175.281 176.000 -1.046 0.000 0.963 404 Q CA 1.763 56.576 55.803 -1.650 0.000 0.866 404 Q CB -0.183 27.594 28.738 -1.602 0.000 0.931 404 Q HN 0.698 nan 8.270 nan 0.000 0.452 405 F N 1.403 121.228 119.950 -0.209 0.000 2.894 405 F HA 0.413 6.330 4.527 2.315 0.000 0.310 405 F C -0.259 175.519 175.800 -0.036 0.000 1.204 405 F CA -0.404 57.572 58.000 -0.039 0.000 1.290 405 F CB 0.351 39.389 39.000 0.063 0.000 1.317 405 F HN -0.159 nan 8.300 nan 0.000 0.545 406 E N 0.840 121.033 120.200 -0.013 0.000 2.304 406 E HA 0.522 6.231 4.350 2.265 0.000 0.277 406 E C -0.633 175.896 176.600 -0.118 0.000 0.898 406 E CA -0.625 55.813 56.400 0.063 0.000 0.764 406 E CB 2.233 32.080 29.700 0.246 0.000 1.216 406 E HN 0.177 nan 8.360 nan 0.000 0.419 407 A N 1.764 124.490 122.820 -0.156 0.000 2.346 407 A HA 0.677 6.356 4.320 2.265 0.000 0.252 407 A C 0.614 177.661 177.584 -0.895 0.000 1.089 407 A CA 0.445 52.191 52.037 -0.486 0.000 0.797 407 A CB 0.384 19.152 19.000 -0.387 0.000 1.047 407 A HN 0.499 nan 8.150 nan 0.000 0.494 408 G N -1.258 106.704 108.800 -1.398 0.000 2.471 408 G HA2 0.647 5.966 3.960 2.265 0.000 0.332 408 G HA3 0.647 5.966 3.960 2.265 0.000 0.332 408 G C -1.035 173.049 174.900 -1.361 0.000 1.176 408 G CA -0.543 43.675 45.100 -1.469 0.000 0.949 408 G HN 0.473 nan 8.290 nan 0.000 0.488 409 F N -0.577 119.302 119.950 -0.118 0.000 2.588 409 F HA 0.595 6.482 4.527 2.268 0.000 0.310 409 F C 0.577 176.459 175.800 0.136 0.000 1.082 409 F CA -0.782 57.246 58.000 0.045 0.000 0.929 409 F CB 2.763 41.765 39.000 0.003 0.000 1.254 409 F HN 0.658 nan 8.300 nan 0.000 0.455 410 T N -1.659 113.020 114.554 0.208 0.000 2.927 410 T HA 0.866 6.575 4.350 2.265 0.000 0.286 410 T C -0.427 174.213 174.700 -0.099 0.000 1.040 410 T CA -0.705 61.276 62.100 -0.197 0.000 1.010 410 T CB 1.785 70.541 68.868 -0.187 0.000 1.177 410 T HN 0.792 nan 8.240 nan 0.000 0.546 411 S N -0.328 115.311 115.700 -0.102 0.000 2.685 411 S HA 0.493 6.322 4.470 2.265 0.000 0.282 411 S C 0.749 175.468 174.600 0.199 0.000 1.159 411 S CA -1.143 57.121 58.200 0.106 0.000 0.833 411 S CB 0.739 64.013 63.200 0.123 0.000 1.151 411 S HN 0.645 nan 8.310 nan 0.000 0.485 412 L N 0.640 121.958 121.223 0.158 0.000 2.362 412 L HA 0.076 5.775 4.340 2.265 0.000 0.219 412 L C 2.685 179.636 176.870 0.135 0.000 1.134 412 L CA 1.248 56.199 54.840 0.185 0.000 0.807 412 L CB -0.829 41.262 42.059 0.054 0.000 0.927 412 L HN 0.909 nan 8.230 nan 0.000 0.447 413 A N -1.512 121.370 122.820 0.102 0.000 2.067 413 A HA -0.067 5.612 4.320 2.265 0.000 0.217 413 A C 0.478 178.043 177.584 -0.032 0.000 1.156 413 A CA 0.230 52.259 52.037 -0.013 0.000 0.683 413 A CB -0.564 18.372 19.000 -0.108 0.000 0.808 413 A HN 0.325 nan 8.150 nan 0.000 0.455 414 H N 1.352 120.405 119.070 -0.028 0.000 2.975 414 H HA 0.304 6.217 4.556 2.263 0.000 0.303 414 H C 0.980 176.375 175.328 0.111 0.000 1.023 414 H CA 0.961 56.988 56.048 -0.035 0.000 1.473 414 H CB 0.485 30.231 29.762 -0.026 0.000 1.498 414 H HN 0.386 nan 8.280 nan 0.000 0.549 415 T N -0.294 114.346 114.554 0.143 0.000 2.881 415 T HA 0.132 5.841 4.350 2.265 0.000 0.278 415 T C 1.375 176.169 174.700 0.158 0.000 0.982 415 T CA -0.924 61.283 62.100 0.179 0.000 0.989 415 T CB 1.408 70.340 68.868 0.106 0.000 1.058 415 T HN 0.524 nan 8.240 nan 0.000 0.529 416 E N 0.393 120.681 120.200 0.146 0.000 2.085 416 E HA -0.131 5.578 4.350 2.265 0.000 0.194 416 E C 1.922 178.561 176.600 0.064 0.000 0.994 416 E CA 1.541 57.992 56.400 0.085 0.000 0.801 416 E CB -0.308 29.438 29.700 0.076 0.000 0.743 416 E HN 0.802 nan 8.360 nan 0.000 0.453 417 E N 0.430 120.672 120.200 0.070 0.000 2.110 417 E HA -0.158 5.551 4.350 2.265 0.000 0.193 417 E C 1.614 178.256 176.600 0.070 0.000 0.988 417 E CA 1.315 57.749 56.400 0.057 0.000 0.804 417 E CB -0.155 29.578 29.700 0.054 0.000 0.745 417 E HN 0.299 nan 8.360 nan 0.000 0.458 418 D N 0.145 120.603 120.400 0.096 0.000 2.144 418 D HA -0.113 5.886 4.640 2.265 0.000 0.200 418 D C 1.806 178.190 176.300 0.139 0.000 0.978 418 D CA 0.729 54.801 54.000 0.120 0.000 0.833 418 D CB -0.029 40.819 40.800 0.079 0.000 0.961 418 D HN 0.138 nan 8.370 nan 0.000 0.470 419 I N 1.564 122.204 120.570 0.118 0.000 2.252 419 I HA -0.186 5.343 4.170 2.265 0.000 0.245 419 I C 1.834 177.961 176.117 0.017 0.000 1.102 419 I CA 1.105 62.447 61.300 0.069 0.000 1.385 419 I CB -0.894 37.110 38.000 0.007 0.000 1.064 419 I HN -0.061 nan 8.210 nan 0.000 0.414 420 D N 1.439 121.850 120.400 0.018 0.000 2.087 420 D HA -0.163 5.836 4.640 2.265 0.000 0.192 420 D C 2.250 178.551 176.300 0.001 0.000 0.993 420 D CA 1.870 55.870 54.000 0.000 0.000 0.828 420 D CB -0.139 40.665 40.800 0.007 0.000 0.968 420 D HN 0.299 nan 8.370 nan 0.000 0.448 421 A N 0.272 123.103 122.820 0.019 0.000 1.978 421 A HA -0.166 5.514 4.320 2.265 0.000 0.220 421 A C 2.352 179.944 177.584 0.013 0.000 1.170 421 A CA 2.089 54.134 52.037 0.014 0.000 0.636 421 A CB -0.765 18.248 19.000 0.023 0.000 0.810 421 A HN 0.240 nan 8.150 nan 0.000 0.448 422 T N 0.222 114.798 114.554 0.036 0.000 2.812 422 T HA -0.013 5.697 4.350 2.265 0.000 0.264 422 T C 1.785 176.449 174.700 -0.060 0.000 1.042 422 T CA 1.311 63.424 62.100 0.021 0.000 1.140 422 T CB -0.285 68.623 68.868 0.066 0.000 0.870 422 T HN 0.383 nan 8.240 nan 0.000 0.445 423 L N 0.747 121.927 121.223 -0.071 0.000 2.109 423 L HA 0.014 5.713 4.340 2.265 0.000 0.207 423 L C 3.063 179.901 176.870 -0.052 0.000 1.086 423 L CA 0.996 55.783 54.840 -0.088 0.000 0.760 423 L CB -0.666 41.339 42.059 -0.090 0.000 0.910 423 L HN 0.232 nan 8.230 nan 0.000 0.437 424 A N 0.178 122.976 122.820 -0.036 0.000 1.940 424 A HA -0.177 5.503 4.320 2.265 0.000 0.219 424 A C 2.491 180.058 177.584 -0.028 0.000 1.176 424 A CA 1.801 53.822 52.037 -0.026 0.000 0.631 424 A CB -0.562 18.426 19.000 -0.021 0.000 0.814 424 A HN 0.411 nan 8.150 nan 0.000 0.446 425 A N -0.368 122.429 122.820 -0.038 0.000 1.929 425 A HA 0.291 5.970 4.320 2.265 0.000 0.216 425 A C 2.466 180.024 177.584 -0.044 0.000 1.176 425 A CA 1.643 53.648 52.037 -0.053 0.000 0.628 425 A CB -0.890 18.068 19.000 -0.069 0.000 0.816 425 A HN 0.992 nan 8.150 nan 0.000 0.444 426 A N -0.076 122.724 122.820 -0.034 0.000 1.908 426 A HA -0.186 5.493 4.320 2.265 0.000 0.218 426 A C 2.230 179.850 177.584 0.061 0.000 1.181 426 A CA 1.872 53.925 52.037 0.028 0.000 0.627 426 A CB -0.453 18.521 19.000 -0.042 0.000 0.818 426 A HN 0.531 nan 8.150 nan 0.000 0.445 427 R N -1.072 119.441 120.500 0.021 0.000 2.066 427 R HA -0.089 5.610 4.340 2.265 0.000 0.232 427 R C 2.312 178.636 176.300 0.041 0.000 1.131 427 R CA 1.971 58.092 56.100 0.035 0.000 0.955 427 R CB -0.632 29.677 30.300 0.015 0.000 0.851 427 R HN 0.489 nan 8.270 nan 0.000 0.432 428 T N 0.230 114.794 114.554 0.016 0.000 2.635 428 T HA -0.160 5.549 4.350 2.265 0.000 0.267 428 T C 1.790 176.503 174.700 0.021 0.000 1.040 428 T CA 1.730 63.835 62.100 0.008 0.000 1.156 428 T CB -0.259 68.599 68.868 -0.018 0.000 0.863 428 T HN 0.029 nan 8.240 nan 0.000 0.430 429 V N 1.239 121.166 119.914 0.022 0.000 2.295 429 V HA -0.140 5.339 4.120 2.265 0.000 0.246 429 V C 2.471 178.629 176.094 0.107 0.000 1.049 429 V CA 1.684 64.009 62.300 0.041 0.000 1.024 429 V CB -0.517 31.309 31.823 0.006 0.000 0.648 429 V HN 0.488 nan 8.190 nan 0.000 0.447 430 M N -0.636 119.053 119.600 0.149 0.000 2.394 430 M HA -0.094 5.745 4.480 2.265 0.000 0.264 430 M C 2.261 178.662 176.300 0.169 0.000 1.073 430 M CA 1.001 56.374 55.300 0.121 0.000 1.111 430 M CB -0.275 32.408 32.600 0.138 0.000 1.401 430 M HN 0.297 nan 8.290 nan 0.000 0.448 431 S N 0.584 116.359 115.700 0.123 0.000 2.442 431 S HA -0.017 5.813 4.470 2.265 0.000 0.236 431 S C 1.441 176.104 174.600 0.105 0.000 1.007 431 S CA 0.965 59.230 58.200 0.108 0.000 0.965 431 S CB -0.147 63.091 63.200 0.063 0.000 0.773 431 S HN 0.534 nan 8.310 nan 0.000 0.504 432 A N 0.438 123.313 122.820 0.092 0.000 3.802 432 A HA 0.681 6.360 4.320 2.265 0.000 0.184 432 A C 0.585 178.231 177.584 0.103 0.000 1.893 432 A CA -0.261 51.820 52.037 0.073 0.000 1.357 432 A CB -0.747 18.278 19.000 0.042 0.000 1.178 432 A HN 0.304 nan 8.150 nan 0.000 0.371 433 L N 0.000 121.257 121.223 0.058 0.000 2.949 433 L HA 0.000 5.699 4.340 2.265 0.000 0.249 433 L CA 0.000 54.859 54.840 0.031 0.000 0.813 433 L CB 0.000 42.004 42.059 -0.092 0.000 0.961 433 L HN 0.000 nan 8.230 nan 0.000 0.502