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 2bp0_1_B DATA FIRST_RESID 2 DATA SEQUENCE DADKLPHTKV TLVAPPQVHP HEQATKSGPK VVEFTMTIEE KKMVIDDKGT DATA SEQUENCE TLQAMTFNGS MPGPTLVVHE GDYVQLTLVN PATNAMPHNV DFHGATGALG DATA SEQUENCE GAKLTNVNPG EQATLRFKAD RSGTFVYHCA PEGMVPWHVV SGLSGTLMVL DATA SEQUENCE PRDGLKDPEG KPLHYDRAYT IGEFDLYIPK GPDGKYKDYA TLAESYGDTV DATA SEQUENCE QVMRTLTPSH IVFNGKVGAL TGANALTAKV GETVLLIHSQ ANRDTRPHLI DATA SEQUENCE GGHGDWVWET GKFANPPQRD LETWFIRGGS AGAALYTFKQ PGVYAYLNHN DATA SEQUENCE LIEAFELGAA GHIKVEGKWN DDLMKQIKAP APIPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.214 176.300 -0.143 0.000 2.045 2 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 2 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 3 A N 1.510 124.123 122.820 -0.344 0.000 2.014 3 A HA -0.106 4.214 4.320 0.000 0.000 0.218 3 A C 1.481 178.898 177.584 -0.278 0.000 1.163 3 A CA 1.258 52.931 52.037 -0.606 0.000 0.652 3 A CB -0.161 18.138 19.000 -1.168 0.000 0.808 3 A HN 0.628 nan 8.150 nan 0.000 0.449 4 D N 0.376 120.675 120.400 -0.168 0.000 2.182 4 D HA -0.179 4.461 4.640 0.000 0.000 0.201 4 D C 1.697 177.972 176.300 -0.042 0.000 0.986 4 D CA 1.783 55.738 54.000 -0.075 0.000 0.847 4 D CB -0.109 40.656 40.800 -0.059 0.000 0.942 4 D HN 0.846 nan 8.370 nan 0.000 0.467 5 K N -0.030 120.339 120.400 -0.052 0.000 2.358 5 K HA 0.168 4.488 4.320 0.000 0.000 0.197 5 K C 0.789 177.379 176.600 -0.017 0.000 1.025 5 K CA -0.138 56.130 56.287 -0.032 0.000 1.104 5 K CB 0.316 32.798 32.500 -0.029 0.000 0.855 5 K HN 0.011 nan 8.250 nan 0.000 0.531 6 L N 2.940 124.155 121.223 -0.013 0.000 2.439 6 L HA 0.359 4.699 4.340 0.000 0.000 0.261 6 L C -1.995 174.927 176.870 0.087 0.000 1.153 6 L CA -2.561 52.287 54.840 0.013 0.000 0.808 6 L CB 0.104 42.152 42.059 -0.020 0.000 1.126 6 L HN 0.008 nan 8.230 nan 0.000 0.460 7 P HA 0.059 nan 4.420 nan 0.000 0.268 7 P C -1.064 176.347 177.300 0.185 0.000 1.205 7 P CA 0.137 63.292 63.100 0.091 0.000 0.771 7 P CB 0.336 32.056 31.700 0.033 0.000 0.858 8 H N -0.109 118.922 119.070 -0.064 0.000 2.458 8 H HA 0.394 4.950 4.556 0.000 0.000 0.330 8 H C 0.165 175.446 175.328 -0.079 0.000 1.111 8 H CA -0.480 55.521 56.048 -0.078 0.000 1.245 8 H CB 1.644 31.356 29.762 -0.083 0.000 1.456 8 H HN 0.326 nan 8.280 nan 0.000 0.488 9 T N 2.280 116.828 114.554 -0.009 0.000 2.908 9 T HA 0.322 4.672 4.350 0.000 0.000 0.290 9 T C -0.739 173.876 174.700 -0.141 0.000 1.034 9 T CA -0.894 61.171 62.100 -0.058 0.000 1.010 9 T CB 1.105 69.940 68.868 -0.055 0.000 1.068 9 T HN 0.519 nan 8.240 nan 0.000 0.481 10 K N 2.329 122.644 120.400 -0.142 0.000 2.221 10 K HA 0.713 5.034 4.320 0.000 0.000 0.258 10 K C -1.312 175.143 176.600 -0.243 0.000 0.944 10 K CA -0.787 55.378 56.287 -0.203 0.000 0.823 10 K CB 2.113 34.541 32.500 -0.119 0.000 1.113 10 K HN 0.333 nan 8.250 nan 0.000 0.431 11 V N 2.180 121.857 119.914 -0.395 0.000 2.555 11 V HA 0.281 4.401 4.120 0.000 0.000 0.302 11 V C -0.347 175.616 176.094 -0.219 0.000 1.038 11 V CA -0.762 61.323 62.300 -0.358 0.000 0.887 11 V CB 2.102 33.562 31.823 -0.605 0.000 0.991 11 V HN 0.768 nan 8.190 nan 0.000 0.434 12 T N 6.335 120.817 114.554 -0.121 0.000 2.743 12 T HA 0.546 4.896 4.350 0.000 0.000 0.293 12 T C -0.038 174.656 174.700 -0.010 0.000 0.945 12 T CA -0.167 61.911 62.100 -0.036 0.000 1.030 12 T CB 0.394 69.262 68.868 0.000 0.000 0.912 12 T HN 0.321 nan 8.240 nan 0.000 0.483 13 L N 3.555 124.803 121.223 0.041 0.000 2.436 13 L HA 0.606 4.946 4.340 0.000 0.000 0.265 13 L C 0.516 177.455 176.870 0.114 0.000 1.168 13 L CA -0.659 54.236 54.840 0.092 0.000 0.815 13 L CB 0.663 42.788 42.059 0.110 0.000 1.109 13 L HN 0.435 nan 8.230 nan 0.000 0.462 14 V N -0.613 119.394 119.914 0.155 0.000 2.960 14 V HA 0.875 4.995 4.120 0.000 0.000 0.315 14 V C -0.023 176.145 176.094 0.124 0.000 1.087 14 V CA -0.963 61.417 62.300 0.133 0.000 0.982 14 V CB 1.632 33.542 31.823 0.145 0.000 1.039 14 V HN 0.823 nan 8.190 nan 0.000 0.437 15 A N 3.109 125.991 122.820 0.103 0.000 2.388 15 A HA 0.767 5.087 4.320 0.000 0.000 0.257 15 A C -2.297 175.347 177.584 0.100 0.000 1.095 15 A CA -1.369 50.724 52.037 0.093 0.000 0.791 15 A CB -0.458 18.586 19.000 0.073 0.000 1.029 15 A HN 0.845 nan 8.150 nan 0.000 0.489 16 P HA 0.107 nan 4.420 nan 0.000 0.269 16 P C -1.833 175.521 177.300 0.091 0.000 1.217 16 P CA -0.748 62.409 63.100 0.095 0.000 0.783 16 P CB 0.150 31.897 31.700 0.078 0.000 0.898 17 P HA -0.002 nan 4.420 nan 0.000 0.249 17 P C -0.110 177.341 177.300 0.251 0.000 1.229 17 P CA 0.640 63.825 63.100 0.142 0.000 0.788 17 P CB 0.364 32.113 31.700 0.083 0.000 1.072 18 Q N 0.285 120.211 119.800 0.211 0.000 2.443 18 Q HA 0.297 4.638 4.340 0.000 0.000 0.232 18 Q C 0.118 176.194 176.000 0.127 0.000 1.026 18 Q CA -0.219 55.687 55.803 0.171 0.000 0.924 18 Q CB 0.776 29.598 28.738 0.140 0.000 1.256 18 Q HN -0.073 nan 8.270 nan 0.000 0.519 19 V N 0.973 120.942 119.914 0.092 0.000 2.735 19 V HA 0.189 4.309 4.120 0.000 0.000 0.310 19 V C 0.115 176.281 176.094 0.120 0.000 1.061 19 V CA -1.031 61.323 62.300 0.089 0.000 0.913 19 V CB 1.677 33.519 31.823 0.032 0.000 1.005 19 V HN 0.889 nan 8.190 nan 0.000 0.428 20 H N 2.814 121.979 119.070 0.158 0.000 2.871 20 H HA 0.240 4.796 4.556 0.000 0.000 0.355 20 H C -2.650 172.837 175.328 0.265 0.000 1.092 20 H CA -1.683 54.470 56.048 0.176 0.000 1.420 20 H CB 0.516 30.378 29.762 0.167 0.000 1.400 20 H HN 0.322 nan 8.280 nan 0.000 0.604 21 P HA 0.060 nan 4.420 nan 0.000 0.266 21 P C -0.320 177.102 177.300 0.204 0.000 1.195 21 P CA 0.708 63.884 63.100 0.128 0.000 0.768 21 P CB 0.345 32.105 31.700 0.100 0.000 0.838 22 H N -0.569 118.509 119.070 0.013 0.000 3.003 22 H HA 0.406 4.962 4.556 0.000 0.000 0.327 22 H C -1.276 174.080 175.328 0.047 0.000 1.353 22 H CA -0.878 55.196 56.048 0.043 0.000 1.142 22 H CB 0.930 30.663 29.762 -0.048 0.000 1.864 22 H HN 0.313 nan 8.280 nan 0.000 0.529 23 E N 0.946 121.233 120.200 0.145 0.000 2.266 23 E HA 0.142 4.492 4.350 0.000 0.000 0.277 23 E C 0.218 176.965 176.600 0.244 0.000 1.018 23 E CA -0.457 55.999 56.400 0.093 0.000 0.840 23 E CB 2.527 32.297 29.700 0.117 0.000 1.082 23 E HN 0.509 nan 8.360 nan 0.000 0.395 24 Q N 1.095 120.928 119.800 0.055 0.000 1.506 24 Q HA 0.121 4.461 4.340 0.000 0.000 0.553 24 Q C 0.259 176.334 176.000 0.126 0.000 0.912 24 Q CA 0.188 56.039 55.803 0.081 0.000 0.898 24 Q CB -0.176 28.472 28.738 -0.149 0.000 1.064 24 Q HN 0.598 nan 8.270 nan 0.000 0.369 25 A N 0.787 123.606 122.820 -0.002 0.000 2.511 25 A HA 0.289 4.609 4.320 0.000 0.000 0.242 25 A C -0.139 177.402 177.584 -0.071 0.000 1.069 25 A CA 0.499 52.518 52.037 -0.030 0.000 0.763 25 A CB 0.340 19.308 19.000 -0.053 0.000 1.001 25 A HN 0.287 nan 8.150 nan 0.000 0.498 26 T N 1.021 115.494 114.554 -0.134 0.000 2.916 26 T HA 0.455 4.805 4.350 0.000 0.000 0.305 26 T C 0.556 175.169 174.700 -0.145 0.000 1.119 26 T CA -0.606 61.383 62.100 -0.186 0.000 1.008 26 T CB 1.235 69.866 68.868 -0.395 0.000 1.129 26 T HN 0.647 nan 8.240 nan 0.000 0.480 27 K N 1.181 121.516 120.400 -0.109 0.000 2.352 27 K HA 0.195 4.515 4.320 0.000 0.000 0.194 27 K C 0.981 177.536 176.600 -0.075 0.000 1.038 27 K CA -0.018 56.222 56.287 -0.079 0.000 1.023 27 K CB 0.336 32.801 32.500 -0.058 0.000 0.840 27 K HN 0.700 nan 8.250 nan 0.000 0.519 28 S N 0.076 115.723 115.700 -0.089 0.000 2.584 28 S HA 0.262 4.732 4.470 0.000 0.000 0.270 28 S C 0.711 175.272 174.600 -0.066 0.000 1.346 28 S CA -0.674 57.486 58.200 -0.068 0.000 1.018 28 S CB 1.186 64.349 63.200 -0.061 0.000 0.899 28 S HN 0.203 nan 8.310 nan 0.000 0.542 29 G N 0.186 108.965 108.800 -0.035 0.000 2.537 29 G HA2 0.586 4.546 3.960 0.000 0.000 0.297 29 G HA3 0.586 4.546 3.960 0.000 0.000 0.297 29 G C -2.918 171.982 174.900 0.000 0.000 1.310 29 G CA -1.886 43.204 45.100 -0.017 0.000 1.027 29 G HN 0.611 nan 8.290 nan 0.000 0.505 30 P HA 0.270 nan 4.420 nan 0.000 0.268 30 P C -0.614 176.724 177.300 0.063 0.000 1.204 30 P CA 0.172 63.308 63.100 0.060 0.000 0.768 30 P CB 0.766 32.524 31.700 0.097 0.000 0.842 31 K N 0.919 121.360 120.400 0.068 0.000 2.350 31 K HA 0.561 4.881 4.320 0.000 0.000 0.241 31 K C -1.008 175.606 176.600 0.024 0.000 0.994 31 K CA -1.143 55.165 56.287 0.035 0.000 0.839 31 K CB 1.775 34.284 32.500 0.015 0.000 1.244 31 K HN 0.025 nan 8.250 nan 0.000 0.443 32 V N 2.541 122.395 119.914 -0.100 0.000 2.385 32 V HA 0.162 4.282 4.120 0.000 0.000 0.269 32 V C -0.456 175.492 176.094 -0.243 0.000 1.043 32 V CA -0.687 61.471 62.300 -0.237 0.000 0.906 32 V CB 1.022 32.469 31.823 -0.626 0.000 0.995 32 V HN 0.410 nan 8.190 nan 0.000 0.467 33 V N 5.179 124.974 119.914 -0.198 0.000 2.394 33 V HA 0.399 4.519 4.120 0.000 0.000 0.282 33 V C 0.124 175.962 176.094 -0.426 0.000 1.031 33 V CA -0.674 61.452 62.300 -0.290 0.000 0.881 33 V CB 1.438 33.133 31.823 -0.214 0.000 0.982 33 V HN 0.864 nan 8.190 nan 0.000 0.451 34 E N 4.006 123.895 120.200 -0.519 0.000 2.151 34 E HA 0.630 4.980 4.350 0.000 0.000 0.275 34 E C -1.497 174.753 176.600 -0.582 0.000 0.936 34 E CA -0.280 55.889 56.400 -0.386 0.000 0.777 34 E CB 1.761 31.337 29.700 -0.207 0.000 1.108 34 E HN 0.549 nan 8.360 nan 0.000 0.401 35 F N 0.330 120.217 119.950 -0.104 0.000 2.588 35 F HA 0.457 4.984 4.527 0.000 0.000 0.314 35 F C 0.203 175.969 175.800 -0.057 0.000 1.069 35 F CA -0.731 57.213 58.000 -0.093 0.000 0.931 35 F CB 2.351 41.285 39.000 -0.108 0.000 1.260 35 F HN 0.135 nan 8.300 nan 0.000 0.465 36 T N 2.982 117.630 114.554 0.158 0.000 2.861 36 T HA 0.693 5.043 4.350 0.000 0.000 0.287 36 T C -0.659 174.100 174.700 0.098 0.000 1.003 36 T CA -0.658 61.503 62.100 0.102 0.000 0.977 36 T CB 1.383 70.289 68.868 0.064 0.000 0.996 36 T HN 0.410 nan 8.240 nan 0.000 0.448 37 M N 1.881 121.536 119.600 0.092 0.000 2.501 37 M HA 0.470 4.950 4.480 0.000 0.000 0.293 37 M C -0.843 175.536 176.300 0.131 0.000 1.192 37 M CA -0.747 54.620 55.300 0.111 0.000 0.886 37 M CB 2.812 35.473 32.600 0.102 0.000 1.710 37 M HN 0.458 nan 8.290 nan 0.000 0.457 38 T N 2.763 117.389 114.554 0.121 0.000 2.812 38 T HA 0.572 4.922 4.350 0.000 0.000 0.282 38 T C -0.220 174.508 174.700 0.047 0.000 0.990 38 T CA -0.527 61.622 62.100 0.082 0.000 0.960 38 T CB 0.886 69.785 68.868 0.052 0.000 0.948 38 T HN 0.423 nan 8.240 nan 0.000 0.438 39 I N 2.984 123.544 120.570 -0.017 0.000 2.556 39 I HA 0.173 4.343 4.170 0.000 0.000 0.284 39 I C 0.792 176.824 176.117 -0.141 0.000 1.114 39 I CA 0.192 61.385 61.300 -0.179 0.000 1.418 39 I CB 0.475 38.264 38.000 -0.352 0.000 1.394 39 I HN 0.570 nan 8.210 nan 0.000 0.552 40 E N 6.750 126.850 120.200 -0.166 0.000 2.216 40 E HA 0.285 4.635 4.350 0.000 0.000 0.260 40 E C -1.072 175.428 176.600 -0.167 0.000 0.880 40 E CA -0.676 55.651 56.400 -0.122 0.000 0.765 40 E CB 1.014 30.669 29.700 -0.074 0.000 1.174 40 E HN 0.515 nan 8.360 nan 0.000 0.417 41 E N 4.418 124.535 120.200 -0.139 0.000 2.259 41 E HA 0.191 4.542 4.350 0.000 0.000 0.281 41 E C -0.544 176.003 176.600 -0.087 0.000 1.037 41 E CA -0.034 56.288 56.400 -0.131 0.000 0.854 41 E CB 0.953 30.600 29.700 -0.088 0.000 1.051 41 E HN 0.359 nan 8.360 nan 0.000 0.409 42 K N 1.861 122.206 120.400 -0.092 0.000 2.562 42 K HA 0.335 4.655 4.320 0.000 0.000 0.267 42 K C -1.206 175.358 176.600 -0.059 0.000 0.938 42 K CA -1.047 55.202 56.287 -0.063 0.000 0.840 42 K CB 1.610 34.072 32.500 -0.064 0.000 1.390 42 K HN 0.182 nan 8.250 nan 0.000 0.428 43 K N 3.318 123.699 120.400 -0.032 0.000 2.276 43 K HA 0.283 4.603 4.320 0.000 0.000 0.283 43 K C -0.809 175.767 176.600 -0.040 0.000 1.044 43 K CA -0.156 56.118 56.287 -0.022 0.000 0.944 43 K CB 0.620 33.123 32.500 0.005 0.000 1.012 43 K HN 0.623 nan 8.250 nan 0.000 0.472 44 M N 3.525 123.092 119.600 -0.055 0.000 2.464 44 M HA 0.251 4.732 4.480 0.000 0.000 0.308 44 M C -0.826 175.428 176.300 -0.077 0.000 1.127 44 M CA -1.218 54.039 55.300 -0.071 0.000 0.913 44 M CB 2.238 34.777 32.600 -0.101 0.000 1.689 44 M HN 0.163 nan 8.290 nan 0.000 0.445 45 V N 3.954 123.826 119.914 -0.069 0.000 2.488 45 V HA 0.184 4.304 4.120 0.000 0.000 0.277 45 V C 0.896 176.930 176.094 -0.101 0.000 1.046 45 V CA 0.045 62.300 62.300 -0.075 0.000 0.986 45 V CB 0.847 32.641 31.823 -0.048 0.000 0.989 45 V HN 0.897 nan 8.190 nan 0.000 0.475 46 I N 0.551 121.034 120.570 -0.146 0.000 4.139 46 I HA 0.451 4.621 4.170 0.000 0.000 0.335 46 I C 0.227 176.262 176.117 -0.137 0.000 1.327 46 I CA -0.140 61.053 61.300 -0.179 0.000 1.112 46 I CB 0.605 38.423 38.000 -0.304 0.000 1.058 46 I HN 0.656 nan 8.210 nan 0.000 0.396 47 D N -0.187 120.158 120.400 -0.092 0.000 2.752 47 D HA 0.122 4.762 4.640 0.000 0.000 0.313 47 D C 0.101 176.397 176.300 -0.007 0.000 1.225 47 D CA -0.147 53.841 54.000 -0.020 0.000 0.976 47 D CB 0.416 41.254 40.800 0.062 0.000 1.443 47 D HN 0.015 nan 8.370 nan 0.000 0.515 48 D N -1.128 119.279 120.400 0.012 0.000 2.323 48 D HA -0.063 4.577 4.640 0.000 0.000 0.209 48 D C 0.846 177.159 176.300 0.022 0.000 0.973 48 D CA 0.443 54.450 54.000 0.012 0.000 0.874 48 D CB -0.220 40.588 40.800 0.013 0.000 0.930 48 D HN 0.144 nan 8.370 nan 0.000 0.521 49 K N -0.477 119.947 120.400 0.039 0.000 2.458 49 K HA 0.400 4.721 4.320 0.000 0.000 0.194 49 K C 1.659 178.284 176.600 0.042 0.000 1.024 49 K CA 0.377 56.695 56.287 0.052 0.000 1.108 49 K CB -0.544 32.011 32.500 0.092 0.000 0.846 49 K HN 0.523 nan 8.250 nan 0.000 0.518 50 G N 0.913 109.725 108.800 0.019 0.000 2.148 50 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 50 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 50 G C 0.339 175.239 174.900 -0.001 0.000 0.981 50 G CA 0.468 45.572 45.100 0.007 0.000 0.670 50 G HN 0.473 nan 8.290 nan 0.000 0.528 51 T N 1.847 116.397 114.554 -0.007 0.000 2.928 51 T HA 0.462 4.812 4.350 0.000 0.000 0.305 51 T C 0.943 175.582 174.700 -0.102 0.000 1.035 51 T CA 1.025 63.095 62.100 -0.051 0.000 1.145 51 T CB 1.040 69.815 68.868 -0.155 0.000 0.963 51 T HN 0.978 nan 8.240 nan 0.000 0.545 52 T N 0.925 115.436 114.554 -0.071 0.000 2.940 52 T HA 0.699 5.049 4.350 0.000 0.000 0.288 52 T C -0.774 173.890 174.700 -0.061 0.000 1.033 52 T CA -1.096 60.965 62.100 -0.064 0.000 1.033 52 T CB 1.429 70.290 68.868 -0.013 0.000 1.079 52 T HN 0.345 nan 8.240 nan 0.000 0.496 53 L N 1.398 122.582 121.223 -0.065 0.000 2.362 53 L HA 0.461 4.801 4.340 0.000 0.000 0.275 53 L C -0.376 176.493 176.870 -0.001 0.000 0.998 53 L CA -0.519 54.299 54.840 -0.036 0.000 0.820 53 L CB 1.951 43.948 42.059 -0.103 0.000 1.270 53 L HN 0.627 nan 8.230 nan 0.000 0.415 54 Q N 4.342 124.176 119.800 0.057 0.000 2.431 54 Q HA 0.436 4.776 4.340 0.000 0.000 0.234 54 Q C -0.373 175.602 176.000 -0.042 0.000 1.203 54 Q CA 0.011 55.837 55.803 0.039 0.000 0.902 54 Q CB 0.880 29.681 28.738 0.105 0.000 1.455 54 Q HN 0.756 nan 8.270 nan 0.000 0.515 55 A N 3.559 126.321 122.820 -0.098 0.000 2.282 55 A HA 0.793 5.113 4.320 0.000 0.000 0.319 55 A C -0.158 177.288 177.584 -0.230 0.000 1.121 55 A CA -0.511 51.424 52.037 -0.171 0.000 0.836 55 A CB 0.850 19.746 19.000 -0.173 0.000 1.146 55 A HN 0.696 nan 8.150 nan 0.000 0.494 56 M N 1.682 121.100 119.600 -0.303 0.000 2.259 56 M HA 0.458 4.938 4.480 0.000 0.000 0.304 56 M C -0.476 175.609 176.300 -0.359 0.000 1.019 56 M CA -0.327 54.753 55.300 -0.367 0.000 0.922 56 M CB 2.375 34.680 32.600 -0.492 0.000 1.600 56 M HN 0.831 nan 8.290 nan 0.000 0.433 57 T N -0.744 113.598 114.554 -0.354 0.000 2.909 57 T HA 0.678 5.028 4.350 0.000 0.000 0.299 57 T C -0.877 173.643 174.700 -0.300 0.000 1.073 57 T CA -0.686 61.248 62.100 -0.277 0.000 0.999 57 T CB 1.108 69.879 68.868 -0.162 0.000 1.098 57 T HN 0.298 nan 8.240 nan 0.000 0.477 58 F N 2.709 122.628 119.950 -0.052 0.000 2.444 58 F HA 0.371 4.898 4.527 0.000 0.000 0.360 58 F C 1.258 177.061 175.800 0.004 0.000 1.106 58 F CA -0.226 57.774 58.000 0.000 0.000 1.170 58 F CB 0.085 39.148 39.000 0.105 0.000 1.113 58 F HN 0.714 nan 8.300 nan 0.000 0.521 59 N N 2.247 121.040 118.700 0.154 0.000 2.708 59 N HA -0.213 4.527 4.740 0.000 0.000 0.251 59 N C 1.093 176.631 175.510 0.048 0.000 1.123 59 N CA 1.339 54.445 53.050 0.094 0.000 0.739 59 N CB -1.256 37.299 38.487 0.114 0.000 1.113 59 N HN 1.070 nan 8.380 nan 0.000 0.561 60 G N -2.269 106.536 108.800 0.008 0.000 2.179 60 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 60 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 60 G C 0.028 174.912 174.900 -0.027 0.000 0.977 60 G CA 0.998 46.085 45.100 -0.021 0.000 0.641 60 G HN 1.447 nan 8.290 nan 0.000 0.533 61 S N -0.796 114.901 115.700 -0.005 0.000 2.532 61 S HA 0.850 5.320 4.470 0.000 0.000 0.301 61 S C -0.410 174.159 174.600 -0.052 0.000 1.083 61 S CA -0.800 57.392 58.200 -0.013 0.000 1.025 61 S CB 2.231 65.452 63.200 0.036 0.000 1.056 61 S HN 0.353 nan 8.310 nan 0.000 0.494 62 M N 3.381 122.908 119.600 -0.122 0.000 2.181 62 M HA 0.448 4.929 4.480 0.000 0.000 0.323 62 M C -2.452 173.836 176.300 -0.020 0.000 1.004 62 M CA -2.128 53.028 55.300 -0.240 0.000 0.941 62 M CB 2.279 34.474 32.600 -0.676 0.000 1.579 62 M HN 0.552 nan 8.290 nan 0.000 0.427 63 P HA 0.148 nan 4.420 nan 0.000 0.275 63 P C 0.129 177.514 177.300 0.142 0.000 1.266 63 P CA -0.204 63.054 63.100 0.263 0.000 0.793 63 P CB 0.315 32.145 31.700 0.218 0.000 1.074 64 G N 0.415 109.324 108.800 0.181 0.000 2.690 64 G HA2 0.217 4.177 3.960 0.000 0.000 0.239 64 G HA3 0.217 4.177 3.960 0.000 0.000 0.239 64 G C -2.196 172.804 174.900 0.166 0.000 1.233 64 G CA -0.753 44.483 45.100 0.226 0.000 0.847 64 G HN 0.438 nan 8.290 nan 0.000 0.588 65 P HA 0.121 nan 4.420 nan 0.000 0.269 65 P C -0.062 177.333 177.300 0.158 0.000 1.215 65 P CA -0.011 63.176 63.100 0.145 0.000 0.780 65 P CB 0.637 32.414 31.700 0.129 0.000 0.898 66 T N 3.178 117.811 114.554 0.131 0.000 2.794 66 T HA 0.289 4.639 4.350 0.000 0.000 0.296 66 T C 0.243 175.015 174.700 0.119 0.000 0.949 66 T CA -0.037 62.132 62.100 0.115 0.000 1.101 66 T CB -0.113 68.792 68.868 0.061 0.000 0.905 66 T HN 0.135 nan 8.240 nan 0.000 0.516 67 L N 4.395 125.629 121.223 0.018 0.000 2.292 67 L HA 0.487 4.827 4.340 0.000 0.000 0.284 67 L C -0.180 176.700 176.870 0.017 0.000 1.065 67 L CA -0.246 54.504 54.840 -0.151 0.000 0.806 67 L CB 1.363 43.025 42.059 -0.661 0.000 1.175 67 L HN 0.374 nan 8.230 nan 0.000 0.431 68 V N 4.354 124.418 119.914 0.251 0.000 2.487 68 V HA 0.785 4.905 4.120 0.000 0.000 0.298 68 V C -0.060 176.099 176.094 0.107 0.000 1.028 68 V CA -0.681 61.615 62.300 -0.006 0.000 0.860 68 V CB 1.815 33.334 31.823 -0.507 0.000 0.991 68 V HN 0.587 nan 8.190 nan 0.000 0.427 69 V N 1.737 121.640 119.914 -0.018 0.000 3.156 69 V HA 0.721 4.841 4.120 0.000 0.000 0.311 69 V C -0.957 175.002 176.094 -0.225 0.000 1.208 69 V CA -0.974 61.305 62.300 -0.035 0.000 1.063 69 V CB 2.196 34.048 31.823 0.049 0.000 1.098 69 V HN 0.829 nan 8.190 nan 0.000 0.452 70 H N -0.175 118.927 119.070 0.055 0.000 2.499 70 H HA 0.532 5.088 4.556 0.000 0.000 0.340 70 H C -0.159 175.179 175.328 0.016 0.000 1.148 70 H CA -0.228 55.845 56.048 0.043 0.000 1.215 70 H CB 1.421 31.204 29.762 0.036 0.000 1.529 70 H HN 0.907 nan 8.280 nan 0.000 0.510 71 E N 1.138 121.419 120.200 0.136 0.000 2.502 71 E HA 0.043 4.393 4.350 0.000 0.000 0.261 71 E C 0.707 177.327 176.600 0.034 0.000 0.974 71 E CA 1.132 57.572 56.400 0.066 0.000 0.936 71 E CB 0.127 29.874 29.700 0.078 0.000 0.926 71 E HN 0.947 nan 8.360 nan 0.000 0.459 72 G N 4.152 112.928 108.800 -0.040 0.000 2.284 72 G HA2 -0.240 3.720 3.960 0.000 0.000 0.230 72 G HA3 -0.240 3.720 3.960 0.000 0.000 0.230 72 G C 0.051 174.880 174.900 -0.119 0.000 1.021 72 G CA 0.142 45.200 45.100 -0.071 0.000 0.619 72 G HN 0.649 nan 8.290 nan 0.000 0.510 73 D N 0.090 120.452 120.400 -0.063 0.000 2.354 73 D HA 0.466 5.106 4.640 0.000 0.000 0.238 73 D C 0.044 176.196 176.300 -0.247 0.000 1.250 73 D CA 0.499 54.477 54.000 -0.036 0.000 0.911 73 D CB 0.182 40.992 40.800 0.018 0.000 1.163 73 D HN 0.272 nan 8.370 nan 0.000 0.456 74 Y N -0.754 119.441 120.300 -0.175 0.000 2.393 74 Y HA 0.374 4.924 4.550 0.000 0.000 0.341 74 Y C 0.156 175.825 175.900 -0.384 0.000 0.988 74 Y CA -0.937 56.989 58.100 -0.290 0.000 1.078 74 Y CB 1.484 39.795 38.460 -0.248 0.000 1.203 74 Y HN -0.065 nan 8.280 nan 0.000 0.453 75 V N 3.567 123.137 119.914 -0.573 0.000 2.407 75 V HA 0.316 4.436 4.120 0.000 0.000 0.278 75 V C -0.448 175.352 176.094 -0.489 0.000 1.037 75 V CA -0.694 61.244 62.300 -0.603 0.000 0.900 75 V CB 1.391 32.487 31.823 -1.212 0.000 0.983 75 V HN 0.748 nan 8.190 nan 0.000 0.459 76 Q N 4.204 123.877 119.800 -0.211 0.000 2.464 76 Q HA 0.520 4.860 4.340 0.000 0.000 0.256 76 Q C -1.464 174.521 176.000 -0.024 0.000 1.020 76 Q CA -0.619 55.102 55.803 -0.138 0.000 0.716 76 Q CB 1.541 30.185 28.738 -0.156 0.000 1.230 76 Q HN 0.710 nan 8.270 nan 0.000 0.494 77 L N 3.008 124.228 121.223 -0.006 0.000 2.282 77 L HA 0.542 4.883 4.340 0.000 0.000 0.288 77 L C -0.781 176.132 176.870 0.072 0.000 1.033 77 L CA 0.237 55.120 54.840 0.071 0.000 0.807 77 L CB 1.946 44.058 42.059 0.089 0.000 1.209 77 L HN 0.448 nan 8.230 nan 0.000 0.423 78 T N 6.380 120.979 114.554 0.075 0.000 2.728 78 T HA 0.417 4.767 4.350 0.000 0.000 0.296 78 T C -0.568 174.186 174.700 0.089 0.000 0.940 78 T CA -0.081 62.062 62.100 0.071 0.000 1.013 78 T CB 0.540 69.441 68.868 0.054 0.000 0.912 78 T HN 0.447 nan 8.240 nan 0.000 0.484 79 L N 6.192 127.476 121.223 0.101 0.000 2.272 79 L HA 0.598 4.938 4.340 0.000 0.000 0.289 79 L C -0.860 176.073 176.870 0.105 0.000 1.032 79 L CA -0.413 54.501 54.840 0.123 0.000 0.810 79 L CB 1.006 43.158 42.059 0.156 0.000 1.205 79 L HN 0.391 nan 8.230 nan 0.000 0.422 80 V N 4.858 124.831 119.914 0.099 0.000 2.384 80 V HA 0.462 4.582 4.120 0.000 0.000 0.287 80 V C -0.330 175.808 176.094 0.072 0.000 1.020 80 V CA -0.659 61.687 62.300 0.076 0.000 0.850 80 V CB 1.462 33.322 31.823 0.061 0.000 0.987 80 V HN 0.780 nan 8.190 nan 0.000 0.436 81 N N 6.670 125.415 118.700 0.074 0.000 2.706 81 N HA 0.448 5.188 4.740 0.000 0.000 0.240 81 N C -2.868 172.680 175.510 0.062 0.000 1.039 81 N CA -1.993 51.107 53.050 0.083 0.000 0.888 81 N CB 1.734 40.301 38.487 0.134 0.000 1.128 81 N HN 0.280 nan 8.380 nan 0.000 0.512 82 P HA 0.126 nan 4.420 nan 0.000 0.272 82 P C 0.254 177.573 177.300 0.032 0.000 1.230 82 P CA -0.209 62.911 63.100 0.033 0.000 0.788 82 P CB 0.712 32.426 31.700 0.023 0.000 0.949 83 A N 1.563 124.398 122.820 0.025 0.000 2.070 83 A HA -0.145 4.175 4.320 0.000 0.000 0.220 83 A C 1.727 179.323 177.584 0.020 0.000 1.159 83 A CA 2.113 54.163 52.037 0.022 0.000 0.656 83 A CB -1.830 17.181 19.000 0.018 0.000 0.800 83 A HN 0.649 nan 8.150 nan 0.000 0.453 84 T N -1.668 112.897 114.554 0.018 0.000 3.051 84 T HA -0.019 4.331 4.350 0.000 0.000 0.269 84 T C 0.676 175.386 174.700 0.016 0.000 1.127 84 T CA 0.468 62.576 62.100 0.014 0.000 1.107 84 T CB -0.409 68.465 68.868 0.009 0.000 0.898 84 T HN 0.333 nan 8.240 nan 0.000 0.517 85 N N 0.633 119.348 118.700 0.025 0.000 2.482 85 N HA 0.642 5.382 4.740 0.000 0.000 0.279 85 N C 0.881 176.413 175.510 0.036 0.000 1.182 85 N CA -0.000 53.073 53.050 0.038 0.000 0.969 85 N CB 1.577 40.110 38.487 0.076 0.000 1.201 85 N HN 0.235 nan 8.380 nan 0.000 0.523 86 A N 0.381 123.222 122.820 0.035 0.000 2.085 86 A HA 0.233 4.554 4.320 0.000 0.000 0.208 86 A C 0.376 177.956 177.584 -0.007 0.000 1.191 86 A CA 0.633 52.681 52.037 0.018 0.000 0.799 86 A CB 0.174 19.189 19.000 0.025 0.000 0.877 86 A HN 0.477 nan 8.150 nan 0.000 0.473 87 M N 0.533 120.109 119.600 -0.039 0.000 2.598 87 M HA 0.417 4.897 4.480 0.000 0.000 0.317 87 M C -2.860 173.223 176.300 -0.360 0.000 1.201 87 M CA -3.000 52.201 55.300 -0.165 0.000 0.971 87 M CB 0.698 33.178 32.600 -0.199 0.000 1.657 87 M HN -0.076 nan 8.290 nan 0.000 0.470 88 P HA 0.321 nan 4.420 nan 0.000 0.277 88 P C -1.073 175.879 177.300 -0.580 0.000 1.240 88 P CA 0.181 63.094 63.100 -0.312 0.000 0.798 88 P CB 0.970 32.575 31.700 -0.160 0.000 0.979 89 H N 0.779 119.860 119.070 0.018 0.000 2.960 89 H HA 0.472 5.029 4.556 0.000 0.000 0.338 89 H C 0.041 175.386 175.328 0.029 0.000 1.261 89 H CA -0.322 55.736 56.048 0.017 0.000 1.136 89 H CB 2.103 31.870 29.762 0.008 0.000 1.875 89 H HN 0.555 nan 8.280 nan 0.000 0.550 90 N N -0.947 117.873 118.700 0.199 0.000 3.449 90 N HA 0.421 5.161 4.740 0.000 0.000 0.312 90 N C -1.817 173.818 175.510 0.207 0.000 1.582 90 N CA -0.728 52.418 53.050 0.160 0.000 0.850 90 N CB 1.820 40.364 38.487 0.094 0.000 1.822 90 N HN 0.369 nan 8.380 nan 0.000 0.577 91 V N -0.417 119.588 119.914 0.151 0.000 2.808 91 V HA 0.549 4.669 4.120 0.000 0.000 0.308 91 V C -1.860 174.223 176.094 -0.019 0.000 1.099 91 V CA -0.549 61.800 62.300 0.082 0.000 0.920 91 V CB 1.742 33.572 31.823 0.011 0.000 1.014 91 V HN 0.943 nan 8.190 nan 0.000 0.425 92 D N 5.555 125.854 120.400 -0.170 0.000 2.440 92 D HA 0.366 5.006 4.640 0.000 0.000 0.239 92 D C -1.119 174.991 176.300 -0.317 0.000 1.084 92 D CA -0.177 53.700 54.000 -0.204 0.000 0.843 92 D CB 0.936 41.581 40.800 -0.258 0.000 1.097 92 D HN 0.299 nan 8.370 nan 0.000 0.531 93 F N 3.089 122.906 119.950 -0.223 0.000 2.390 93 F HA 0.243 4.770 4.527 0.000 0.000 0.361 93 F C 1.841 177.540 175.800 -0.168 0.000 1.124 93 F CA -0.424 57.429 58.000 -0.245 0.000 1.149 93 F CB 0.964 39.655 39.000 -0.516 0.000 1.160 93 F HN 0.534 nan 8.300 nan 0.000 0.501 94 H N 2.068 121.130 119.070 -0.014 0.000 2.489 94 H HA -0.108 4.448 4.556 0.000 0.000 0.293 94 H C 2.087 177.376 175.328 -0.064 0.000 1.066 94 H CA 0.480 56.553 56.048 0.042 0.000 1.305 94 H CB 0.315 30.194 29.762 0.195 0.000 1.386 94 H HN 0.899 nan 8.280 nan 0.000 0.551 95 G N 0.182 108.855 108.800 -0.210 0.000 2.744 95 G HA2 0.166 4.126 3.960 0.000 0.000 0.211 95 G HA3 0.166 4.126 3.960 0.000 0.000 0.211 95 G C 0.483 175.013 174.900 -0.617 0.000 1.143 95 G CA 0.394 44.891 45.100 -1.005 0.000 0.788 95 G HN 0.357 nan 8.290 nan 0.000 0.534 96 A N -0.543 121.929 122.820 -0.580 0.000 2.281 96 A HA 0.751 5.071 4.320 0.000 0.000 0.329 96 A C -0.219 177.178 177.584 -0.311 0.000 1.122 96 A CA -0.331 51.296 52.037 -0.683 0.000 0.850 96 A CB 1.138 19.335 19.000 -1.338 0.000 1.207 96 A HN 0.047 nan 8.150 nan 0.000 0.495 97 T N 0.732 115.168 114.554 -0.195 0.000 2.770 97 T HA 0.672 5.022 4.350 0.000 0.000 0.283 97 T C 0.174 174.835 174.700 -0.065 0.000 0.988 97 T CA 0.636 62.677 62.100 -0.098 0.000 0.957 97 T CB 0.878 69.715 68.868 -0.052 0.000 0.930 97 T HN 2.211 nan 8.240 nan 0.000 0.443 98 G N 1.968 110.736 108.800 -0.052 0.000 2.619 98 G HA2 0.378 4.338 3.960 0.000 0.000 0.686 98 G HA3 0.378 4.338 3.960 0.000 0.000 0.686 98 G C 0.234 175.118 174.900 -0.026 0.000 1.256 98 G CA -0.277 44.807 45.100 -0.027 0.000 0.826 98 G HN 1.841 nan 8.290 nan 0.000 0.619 99 A N -0.704 122.111 122.820 -0.008 0.000 2.745 99 A HA 0.097 4.417 4.320 0.000 0.000 0.296 99 A C 1.371 178.953 177.584 -0.002 0.000 1.500 99 A CA 1.577 53.614 52.037 0.000 0.000 0.766 99 A CB -1.963 17.042 19.000 0.009 0.000 1.030 99 A HN 2.576 nan 8.150 nan 0.000 0.489 100 L N -3.933 117.286 121.223 -0.007 0.000 3.660 100 L HA -0.250 4.090 4.340 0.000 0.000 0.440 100 L C 1.562 178.423 176.870 -0.015 0.000 1.262 100 L CA 0.778 55.617 54.840 -0.003 0.000 0.837 100 L CB -2.068 39.999 42.059 0.013 0.000 1.689 100 L HN 2.317 nan 8.230 nan 0.000 0.890 101 G N -1.290 107.485 108.800 -0.041 0.000 2.168 101 G HA2 0.004 3.964 3.960 0.000 0.000 0.257 101 G HA3 0.004 3.964 3.960 0.000 0.000 0.257 101 G C 1.152 176.015 174.900 -0.063 0.000 0.997 101 G CA 0.807 45.861 45.100 -0.077 0.000 0.708 101 G HN 1.932 nan 8.290 nan 0.000 0.520 102 G N -1.841 106.947 108.800 -0.021 0.000 2.201 102 G HA2 0.161 4.121 3.960 0.000 0.000 0.212 102 G HA3 0.161 4.121 3.960 0.000 0.000 0.212 102 G C 1.510 176.443 174.900 0.056 0.000 0.994 102 G CA 1.158 46.281 45.100 0.038 0.000 0.644 102 G HN 1.938 nan 8.290 nan 0.000 0.508 103 A N 0.580 123.419 122.820 0.032 0.000 1.930 103 A HA 0.139 4.459 4.320 0.000 0.000 0.217 103 A C 2.099 179.706 177.584 0.039 0.000 1.175 103 A CA 2.172 54.232 52.037 0.038 0.000 0.627 103 A CB -0.414 18.602 19.000 0.027 0.000 0.815 103 A HN 0.459 nan 8.150 nan 0.000 0.443 104 K N -0.533 119.885 120.400 0.030 0.000 2.280 104 K HA -0.002 4.318 4.320 0.000 0.000 0.202 104 K C 1.010 177.630 176.600 0.033 0.000 1.047 104 K CA 1.001 57.304 56.287 0.027 0.000 0.942 104 K CB -0.227 32.286 32.500 0.021 0.000 0.739 104 K HN 0.504 nan 8.250 nan 0.000 0.457 105 L N 0.022 121.271 121.223 0.043 0.000 2.693 105 L HA 0.074 4.414 4.340 0.000 0.000 0.235 105 L C 0.877 177.783 176.870 0.061 0.000 1.127 105 L CA 0.225 55.095 54.840 0.049 0.000 0.914 105 L CB 0.440 42.530 42.059 0.053 0.000 1.193 105 L HN 0.097 nan 8.230 nan 0.000 0.502 106 T N -5.076 109.519 114.554 0.068 0.000 3.288 106 T HA 0.208 4.558 4.350 0.000 0.000 0.293 106 T C 0.445 175.191 174.700 0.078 0.000 1.008 106 T CA -0.510 61.640 62.100 0.084 0.000 0.929 106 T CB -0.276 68.661 68.868 0.115 0.000 1.152 106 T HN -0.048 nan 8.240 nan 0.000 0.517 107 N N 3.355 122.088 118.700 0.055 0.000 2.406 107 N HA 0.221 4.961 4.740 0.000 0.000 0.274 107 N C -0.139 175.396 175.510 0.041 0.000 1.249 107 N CA 0.190 53.265 53.050 0.041 0.000 0.951 107 N CB 1.233 39.733 38.487 0.021 0.000 1.241 107 N HN 0.552 nan 8.380 nan 0.000 0.485 108 V N 0.657 120.603 119.914 0.054 0.000 2.350 108 V HA 0.447 4.567 4.120 0.000 0.000 0.285 108 V C 0.185 176.302 176.094 0.038 0.000 1.014 108 V CA -1.266 61.066 62.300 0.055 0.000 0.831 108 V CB 1.330 33.202 31.823 0.081 0.000 1.000 108 V HN 0.296 nan 8.190 nan 0.000 0.433 109 N N 4.790 123.502 118.700 0.019 0.000 2.399 109 N HA 0.391 5.132 4.740 0.000 0.000 0.250 109 N C -2.668 172.856 175.510 0.024 0.000 1.272 109 N CA -1.343 51.709 53.050 0.004 0.000 0.928 109 N CB 0.556 39.042 38.487 -0.002 0.000 1.158 109 N HN 0.441 nan 8.380 nan 0.000 0.463 110 P HA 0.056 nan 4.420 nan 0.000 0.265 110 P C 0.764 178.080 177.300 0.028 0.000 1.193 110 P CA 0.673 63.794 63.100 0.034 0.000 0.765 110 P CB 0.290 32.005 31.700 0.026 0.000 0.823 111 G N 1.104 109.923 108.800 0.031 0.000 2.176 111 G HA2 -0.210 3.750 3.960 0.000 0.000 0.253 111 G HA3 -0.210 3.750 3.960 0.000 0.000 0.253 111 G C -0.088 174.829 174.900 0.029 0.000 0.979 111 G CA -0.180 44.936 45.100 0.026 0.000 0.641 111 G HN 0.565 nan 8.290 nan 0.000 0.530 112 E N -0.244 119.977 120.200 0.036 0.000 2.320 112 E HA 0.638 4.988 4.350 0.000 0.000 0.264 112 E C 0.007 176.636 176.600 0.048 0.000 0.923 112 E CA -0.753 55.669 56.400 0.037 0.000 0.796 112 E CB 1.470 31.191 29.700 0.035 0.000 1.262 112 E HN 0.556 nan 8.360 nan 0.000 0.428 113 Q N -0.158 119.670 119.800 0.046 0.000 2.501 113 Q HA 0.858 5.198 4.340 0.000 0.000 0.288 113 Q C -1.704 174.327 176.000 0.053 0.000 1.051 113 Q CA -1.144 54.692 55.803 0.054 0.000 0.788 113 Q CB 2.285 31.053 28.738 0.050 0.000 1.469 113 Q HN 0.491 nan 8.270 nan 0.000 0.416 114 A N 0.568 123.425 122.820 0.062 0.000 2.609 114 A HA 0.830 5.150 4.320 0.000 0.000 0.291 114 A C -1.263 176.359 177.584 0.063 0.000 1.096 114 A CA -0.629 51.443 52.037 0.059 0.000 0.684 114 A CB 2.292 21.330 19.000 0.063 0.000 1.282 114 A HN 0.619 nan 8.150 nan 0.000 0.412 115 T N 1.137 115.724 114.554 0.055 0.000 2.881 115 T HA 0.562 4.912 4.350 0.000 0.000 0.291 115 T C -1.263 173.469 174.700 0.053 0.000 0.990 115 T CA -0.186 61.944 62.100 0.051 0.000 0.976 115 T CB 1.027 69.915 68.868 0.034 0.000 0.970 115 T HN 0.821 nan 8.240 nan 0.000 0.438 116 L N 2.980 124.241 121.223 0.064 0.000 2.365 116 L HA 0.751 5.091 4.340 0.000 0.000 0.273 116 L C -0.478 176.418 176.870 0.042 0.000 1.000 116 L CA -0.632 54.256 54.840 0.080 0.000 0.819 116 L CB 1.602 43.744 42.059 0.138 0.000 1.284 116 L HN 0.554 nan 8.230 nan 0.000 0.418 117 R N 4.177 124.704 120.500 0.045 0.000 2.534 117 R HA 0.694 5.034 4.340 0.000 0.000 0.301 117 R C -1.837 174.519 176.300 0.094 0.000 0.961 117 R CA -0.547 55.544 56.100 -0.015 0.000 0.871 117 R CB 1.319 31.600 30.300 -0.032 0.000 1.170 117 R HN 0.669 nan 8.270 nan 0.000 0.446 118 F N 0.451 120.371 119.950 -0.049 0.000 2.613 118 F HA 0.476 5.003 4.527 0.000 0.000 0.310 118 F C -1.241 174.487 175.800 -0.120 0.000 1.085 118 F CA -1.289 56.672 58.000 -0.064 0.000 0.945 118 F CB 1.220 40.128 39.000 -0.154 0.000 1.298 118 F HN 0.272 nan 8.300 nan 0.000 0.455 119 K N 2.147 122.527 120.400 -0.033 0.000 2.312 119 K HA 0.633 4.953 4.320 0.000 0.000 0.287 119 K C -0.256 176.231 176.600 -0.189 0.000 1.062 119 K CA -0.314 55.695 56.287 -0.463 0.000 0.934 119 K CB 0.965 33.200 32.500 -0.441 0.000 1.027 119 K HN 0.911 nan 8.250 nan 0.000 0.478 120 A N 4.872 127.507 122.820 -0.309 0.000 3.056 120 A HA 0.058 4.378 4.320 0.000 0.000 0.274 120 A C 0.101 177.601 177.584 -0.140 0.000 1.661 120 A CA -0.444 51.501 52.037 -0.153 0.000 1.363 120 A CB -0.369 18.531 19.000 -0.168 0.000 1.139 120 A HN 0.875 nan 8.150 nan 0.000 0.598 121 D N 0.264 120.594 120.400 -0.117 0.000 2.328 121 D HA 0.039 4.679 4.640 0.000 0.000 0.221 121 D C 0.357 176.651 176.300 -0.010 0.000 1.072 121 D CA 0.228 54.182 54.000 -0.075 0.000 0.850 121 D CB 0.094 40.848 40.800 -0.076 0.000 0.922 121 D HN 0.469 nan 8.370 nan 0.000 0.516 122 R N 0.150 120.658 120.500 0.013 0.000 2.538 122 R HA 0.383 4.723 4.340 0.000 0.000 0.292 122 R C -0.652 175.792 176.300 0.240 0.000 1.008 122 R CA -0.598 55.576 56.100 0.124 0.000 0.896 122 R CB 1.996 32.402 30.300 0.177 0.000 1.187 122 R HN 0.083 nan 8.270 nan 0.000 0.440 123 S N 1.057 116.886 115.700 0.216 0.000 2.584 123 S HA 0.843 5.313 4.470 0.000 0.000 0.273 123 S C 0.440 175.093 174.600 0.089 0.000 1.311 123 S CA 0.112 58.454 58.200 0.237 0.000 1.034 123 S CB 1.681 65.019 63.200 0.231 0.000 0.939 123 S HN 0.913 nan 8.310 nan 0.000 0.513 124 G N 1.057 109.790 108.800 -0.112 0.000 2.359 124 G HA2 0.352 4.312 3.960 0.000 0.000 0.314 124 G HA3 0.352 4.312 3.960 0.000 0.000 0.314 124 G C -0.641 173.876 174.900 -0.639 0.000 1.364 124 G CA -0.432 44.087 45.100 -0.969 0.000 0.978 124 G HN 1.398 nan 8.290 nan 0.000 0.615 125 T N -1.366 112.703 114.554 -0.808 0.000 2.806 125 T HA 0.730 5.080 4.350 0.000 0.000 0.290 125 T C -0.737 173.702 174.700 -0.436 0.000 0.966 125 T CA -0.335 61.554 62.100 -0.352 0.000 1.060 125 T CB 0.974 69.697 68.868 -0.243 0.000 0.927 125 T HN 0.655 nan 8.240 nan 0.000 0.485 126 F N 1.245 121.162 119.950 -0.055 0.000 2.556 126 F HA 0.497 5.024 4.527 0.000 0.000 0.314 126 F C -0.018 175.756 175.800 -0.044 0.000 1.106 126 F CA -1.376 56.625 58.000 0.001 0.000 0.911 126 F CB 1.896 40.937 39.000 0.069 0.000 1.190 126 F HN 0.374 nan 8.300 nan 0.000 0.448 127 V N 3.455 123.382 119.914 0.022 0.000 2.715 127 V HA 0.065 4.185 4.120 0.000 0.000 0.299 127 V C -0.569 175.325 176.094 -0.333 0.000 1.054 127 V CA -0.219 61.937 62.300 -0.241 0.000 1.077 127 V CB 0.376 31.987 31.823 -0.354 0.000 0.972 127 V HN 0.637 nan 8.190 nan 0.000 0.484 128 Y N 3.388 123.463 120.300 -0.374 0.000 2.446 128 Y HA 0.865 5.415 4.550 0.000 0.000 0.338 128 Y C -0.380 175.305 175.900 -0.360 0.000 1.055 128 Y CA -1.272 56.461 58.100 -0.612 0.000 1.101 128 Y CB 1.313 39.088 38.460 -1.142 0.000 1.221 128 Y HN 0.855 nan 8.280 nan 0.000 0.460 129 H N 0.048 119.033 119.070 -0.143 0.000 3.014 129 H HA 0.470 5.026 4.556 0.000 0.000 0.337 129 H C -1.457 173.987 175.328 0.194 0.000 1.320 129 H CA -1.591 54.495 56.048 0.065 0.000 1.128 129 H CB 0.669 30.428 29.762 -0.005 0.000 1.862 129 H HN 1.114 nan 8.280 nan 0.000 0.536 130 C N 1.724 121.299 119.300 0.458 0.000 2.644 130 C HA 0.730 5.190 4.460 0.000 0.000 0.417 130 C C 0.758 175.942 174.990 0.323 0.000 1.304 130 C CA 0.668 59.880 59.018 0.323 0.000 2.035 130 C CB -1.207 26.674 27.740 0.236 0.000 2.673 130 C HN 0.936 nan 8.230 nan 0.000 0.602 131 A N 7.095 130.025 122.820 0.183 0.000 3.300 131 A HA 0.526 4.846 4.320 0.000 0.000 0.300 131 A C -2.801 174.798 177.584 0.025 0.000 1.099 131 A CA -0.718 51.406 52.037 0.145 0.000 0.846 131 A CB 0.231 19.346 19.000 0.192 0.000 1.255 131 A HN 0.759 nan 8.150 nan 0.000 0.519 132 P HA 0.246 nan 4.420 nan 0.000 0.281 132 P C -0.133 177.117 177.300 -0.084 0.000 1.252 132 P CA -0.069 62.948 63.100 -0.139 0.000 0.778 132 P CB 0.752 32.243 31.700 -0.348 0.000 0.895 133 E N 2.034 122.208 120.200 -0.043 0.000 2.558 133 E HA 0.174 4.525 4.350 0.000 0.000 0.255 133 E C 1.254 177.844 176.600 -0.016 0.000 0.968 133 E CA 1.270 57.661 56.400 -0.015 0.000 0.939 133 E CB -0.604 29.090 29.700 -0.009 0.000 0.921 133 E HN 0.788 nan 8.360 nan 0.000 0.477 134 G N 3.957 112.763 108.800 0.011 0.000 2.205 134 G HA2 -0.312 3.648 3.960 0.000 0.000 0.261 134 G HA3 -0.312 3.648 3.960 0.000 0.000 0.261 134 G C 0.545 175.486 174.900 0.068 0.000 0.980 134 G CA 0.522 45.639 45.100 0.029 0.000 0.632 134 G HN 0.583 nan 8.290 nan 0.000 0.533 135 M N 0.410 120.050 119.600 0.065 0.000 2.848 135 M HA 0.347 4.827 4.480 0.000 0.000 0.420 135 M C 1.673 178.090 176.300 0.195 0.000 1.304 135 M CA -0.107 55.306 55.300 0.189 0.000 0.844 135 M CB 1.203 33.928 32.600 0.207 0.000 1.451 135 M HN 0.031 nan 8.290 nan 0.000 0.511 136 V N 1.454 121.442 119.914 0.123 0.000 2.233 136 V HA -0.168 3.952 4.120 0.000 0.000 0.247 136 V C -0.679 175.514 176.094 0.165 0.000 1.050 136 V CA 2.089 64.460 62.300 0.118 0.000 1.010 136 V CB -1.525 30.357 31.823 0.097 0.000 0.637 136 V HN 0.339 nan 8.190 nan 0.000 0.444 137 P HA -0.196 nan 4.420 nan 0.000 0.216 137 P C 1.408 178.858 177.300 0.251 0.000 1.150 137 P CA 1.680 64.865 63.100 0.141 0.000 0.837 137 P CB -0.220 31.528 31.700 0.079 0.000 0.786 138 W N 0.948 122.334 121.300 0.144 0.000 2.335 138 W HA -0.171 4.489 4.660 0.000 0.000 0.311 138 W C 2.422 179.052 176.519 0.186 0.000 1.213 138 W CA 1.587 59.040 57.345 0.180 0.000 1.274 138 W CB -1.385 28.262 29.460 0.312 0.000 1.148 138 W HN 0.126 nan 8.180 nan 0.000 0.498 139 H N -1.357 117.703 119.070 -0.016 0.000 2.389 139 H HA -0.128 4.428 4.556 0.000 0.000 0.299 139 H C 2.174 177.453 175.328 -0.082 0.000 1.081 139 H CA 1.893 57.830 56.048 -0.183 0.000 1.345 139 H CB -0.319 29.406 29.762 -0.061 0.000 1.393 139 H HN 0.007 nan 8.280 nan 0.000 0.520 140 V N 1.199 121.190 119.914 0.128 0.000 2.270 140 V HA -0.209 3.911 4.120 0.000 0.000 0.245 140 V C 2.845 179.012 176.094 0.121 0.000 1.043 140 V CA 1.670 64.022 62.300 0.086 0.000 1.014 140 V CB -0.534 31.276 31.823 -0.021 0.000 0.645 140 V HN 0.391 nan 8.190 nan 0.000 0.447 141 V N -2.200 117.800 119.914 0.143 0.000 2.970 141 V HA -0.086 4.034 4.120 0.000 0.000 0.260 141 V C 1.985 178.182 176.094 0.172 0.000 1.100 141 V CA 2.011 64.445 62.300 0.224 0.000 1.122 141 V CB -0.544 31.467 31.823 0.312 0.000 0.721 141 V HN 0.464 nan 8.190 nan 0.000 0.483 142 S N 0.564 116.276 115.700 0.020 0.000 2.607 142 S HA 0.413 4.883 4.470 0.000 0.000 0.224 142 S C 1.523 176.021 174.600 -0.170 0.000 0.969 142 S CA 0.935 59.068 58.200 -0.113 0.000 0.927 142 S CB 0.320 63.308 63.200 -0.354 0.000 0.772 142 S HN 1.279 nan 8.310 nan 0.000 0.533 143 G N 0.622 109.367 108.800 -0.091 0.000 2.273 143 G HA2 -0.127 3.833 3.960 0.000 0.000 0.162 143 G HA3 -0.127 3.833 3.960 0.000 0.000 0.162 143 G C 0.037 174.919 174.900 -0.029 0.000 1.006 143 G CA -0.715 44.269 45.100 -0.194 0.000 0.704 143 G HN 0.385 nan 8.290 nan 0.000 0.487 144 L N 3.266 124.487 121.223 -0.003 0.000 2.423 144 L HA 0.531 4.871 4.340 0.000 0.000 0.249 144 L C 0.683 177.763 176.870 0.349 0.000 1.276 144 L CA 0.473 55.327 54.840 0.024 0.000 1.199 144 L CB 0.028 41.975 42.059 -0.186 0.000 1.407 144 L HN 0.436 nan 8.230 nan 0.000 0.410 145 S N -0.509 115.404 115.700 0.355 0.000 2.550 145 S HA 0.944 5.414 4.470 0.000 0.000 0.270 145 S C -0.480 173.989 174.600 -0.218 0.000 1.145 145 S CA -0.279 57.958 58.200 0.061 0.000 0.852 145 S CB 2.465 65.662 63.200 -0.006 0.000 1.119 145 S HN 0.336 nan 8.310 nan 0.000 0.465 146 G N 0.132 108.364 108.800 -0.948 0.000 2.706 146 G HA2 0.677 4.637 3.960 0.000 0.000 0.307 146 G HA3 0.677 4.637 3.960 0.000 0.000 0.307 146 G C -1.594 172.775 174.900 -0.884 0.000 1.307 146 G CA -0.612 43.926 45.100 -0.937 0.000 0.790 146 G HN 0.875 nan 8.290 nan 0.000 0.503 147 T N 0.551 114.905 114.554 -0.334 0.000 2.824 147 T HA 0.505 4.855 4.350 0.000 0.000 0.282 147 T C -0.978 173.844 174.700 0.203 0.000 0.993 147 T CA -0.257 61.818 62.100 -0.042 0.000 0.967 147 T CB 1.642 70.489 68.868 -0.034 0.000 0.960 147 T HN 0.557 nan 8.240 nan 0.000 0.441 148 L N 4.240 125.633 121.223 0.283 0.000 2.265 148 L HA 0.666 5.006 4.340 0.000 0.000 0.288 148 L C -0.367 176.624 176.870 0.203 0.000 1.058 148 L CA -0.370 54.620 54.840 0.250 0.000 0.809 148 L CB 0.799 43.070 42.059 0.354 0.000 1.179 148 L HN 0.729 nan 8.230 nan 0.000 0.429 149 M N 5.869 125.531 119.600 0.103 0.000 2.149 149 M HA 0.497 4.977 4.480 0.000 0.000 0.342 149 M C -1.472 174.886 176.300 0.096 0.000 1.068 149 M CA -0.585 54.773 55.300 0.097 0.000 0.991 149 M CB 1.121 33.735 32.600 0.024 0.000 1.596 149 M HN 0.418 nan 8.290 nan 0.000 0.439 150 V N 7.108 127.135 119.914 0.188 0.000 2.311 150 V HA 0.350 4.470 4.120 0.000 0.000 0.275 150 V C -0.146 176.076 176.094 0.212 0.000 1.022 150 V CA -0.626 61.765 62.300 0.152 0.000 0.830 150 V CB 0.787 32.722 31.823 0.187 0.000 1.012 150 V HN 0.813 nan 8.190 nan 0.000 0.452 151 L N 7.413 128.681 121.223 0.074 0.000 2.350 151 L HA 0.445 4.785 4.340 0.000 0.000 0.275 151 L C -2.165 174.776 176.870 0.118 0.000 1.099 151 L CA -1.729 53.149 54.840 0.065 0.000 0.808 151 L CB 1.214 43.245 42.059 -0.046 0.000 1.149 151 L HN 0.384 nan 8.230 nan 0.000 0.442 152 P HA 0.109 nan 4.420 nan 0.000 0.271 152 P C 0.073 177.442 177.300 0.114 0.000 1.218 152 P CA -0.323 62.829 63.100 0.085 0.000 0.780 152 P CB 0.642 32.358 31.700 0.027 0.000 0.901 153 R N 1.318 121.874 120.500 0.094 0.000 2.159 153 R HA -0.167 4.173 4.340 0.000 0.000 0.237 153 R C 0.942 177.244 176.300 0.003 0.000 1.131 153 R CA 1.493 57.622 56.100 0.049 0.000 0.982 153 R CB -0.238 30.067 30.300 0.008 0.000 0.868 153 R HN 0.470 nan 8.270 nan 0.000 0.453 154 D N -0.590 119.813 120.400 0.005 0.000 2.358 154 D HA 0.154 4.794 4.640 0.000 0.000 0.224 154 D C 0.040 176.327 176.300 -0.022 0.000 1.123 154 D CA 0.744 54.734 54.000 -0.016 0.000 0.833 154 D CB 0.390 41.181 40.800 -0.016 0.000 0.946 154 D HN 0.389 nan 8.370 nan 0.000 0.505 155 G N -0.001 108.791 108.800 -0.013 0.000 2.782 155 G HA2 -0.239 3.722 3.960 0.000 0.000 0.228 155 G HA3 -0.239 3.722 3.960 0.000 0.000 0.228 155 G C -0.362 174.476 174.900 -0.103 0.000 1.372 155 G CA -0.402 44.667 45.100 -0.051 0.000 0.862 155 G HN 0.252 nan 8.290 nan 0.000 0.547 156 L N 0.395 121.524 121.223 -0.156 0.000 2.417 156 L HA 0.522 4.862 4.340 0.000 0.000 0.268 156 L C 0.574 177.414 176.870 -0.050 0.000 1.158 156 L CA -0.321 54.404 54.840 -0.191 0.000 0.819 156 L CB 0.695 42.609 42.059 -0.241 0.000 1.112 156 L HN 0.451 nan 8.230 nan 0.000 0.458 157 K N 1.311 121.721 120.400 0.016 0.000 2.426 157 K HA 0.327 4.647 4.320 0.000 0.000 0.251 157 K C -1.018 175.533 176.600 -0.081 0.000 0.941 157 K CA -0.853 55.419 56.287 -0.024 0.000 0.808 157 K CB 2.201 34.694 32.500 -0.013 0.000 1.265 157 K HN 0.600 nan 8.250 nan 0.000 0.432 158 D N 0.954 121.165 120.400 -0.314 0.000 2.414 158 D HA 0.174 4.815 4.640 0.000 0.000 0.251 158 D C -1.713 174.359 176.300 -0.380 0.000 1.252 158 D CA -1.500 52.102 54.000 -0.664 0.000 0.999 158 D CB 0.179 40.388 40.800 -0.986 0.000 1.093 158 D HN 0.069 nan 8.370 nan 0.000 0.515 159 P HA -0.057 nan 4.420 nan 0.000 0.220 159 P C 0.320 177.572 177.300 -0.079 0.000 1.148 159 P CA 1.196 64.206 63.100 -0.149 0.000 0.803 159 P CB 0.168 31.824 31.700 -0.073 0.000 0.782 160 E N -1.723 118.423 120.200 -0.090 0.000 2.463 160 E HA 0.288 4.638 4.350 0.000 0.000 0.193 160 E C 1.322 177.894 176.600 -0.047 0.000 1.041 160 E CA 0.444 56.817 56.400 -0.045 0.000 0.879 160 E CB -0.714 28.971 29.700 -0.025 0.000 0.997 160 E HN 0.117 nan 8.360 nan 0.000 0.478 161 G N 0.975 109.734 108.800 -0.068 0.000 2.143 161 G HA2 -0.344 3.617 3.960 0.000 0.000 0.249 161 G HA3 -0.344 3.617 3.960 0.000 0.000 0.249 161 G C 0.115 174.983 174.900 -0.054 0.000 0.981 161 G CA 0.174 45.245 45.100 -0.049 0.000 0.665 161 G HN 0.237 nan 8.290 nan 0.000 0.528 162 K N 1.397 121.751 120.400 -0.077 0.000 2.154 162 K HA 0.460 4.780 4.320 0.000 0.000 0.264 162 K C -2.053 174.504 176.600 -0.072 0.000 1.008 162 K CA -1.588 54.662 56.287 -0.062 0.000 0.937 162 K CB 1.071 33.541 32.500 -0.052 0.000 1.002 162 K HN 0.088 nan 8.250 nan 0.000 0.469 163 P HA 0.084 nan 4.420 nan 0.000 0.271 163 P C -0.889 176.409 177.300 -0.003 0.000 1.216 163 P CA 0.185 63.270 63.100 -0.025 0.000 0.771 163 P CB 0.663 32.352 31.700 -0.017 0.000 0.864 164 L N 3.444 124.672 121.223 0.008 0.000 2.333 164 L HA 0.620 4.960 4.340 0.000 0.000 0.263 164 L C 0.471 177.406 176.870 0.109 0.000 1.014 164 L CA -0.814 54.058 54.840 0.052 0.000 0.820 164 L CB 2.017 44.082 42.059 0.010 0.000 1.352 164 L HN 0.620 nan 8.230 nan 0.000 0.421 165 H N -0.075 118.999 119.070 0.006 0.000 2.981 165 H HA 0.409 4.965 4.556 0.000 0.000 0.327 165 H C -2.045 173.302 175.328 0.031 0.000 1.342 165 H CA -0.835 55.168 56.048 -0.076 0.000 1.123 165 H CB 1.534 31.205 29.762 -0.151 0.000 1.851 165 H HN 0.493 nan 8.280 nan 0.000 0.531 166 Y N -0.560 119.690 120.300 -0.083 0.000 2.485 166 Y HA 0.426 4.976 4.550 0.000 0.000 0.345 166 Y C 0.113 176.042 175.900 0.048 0.000 0.998 166 Y CA -1.133 56.900 58.100 -0.111 0.000 1.059 166 Y CB 1.175 39.604 38.460 -0.052 0.000 1.234 166 Y HN 0.443 nan 8.280 nan 0.000 0.461 167 D N 0.997 121.477 120.400 0.133 0.000 2.305 167 D HA 0.041 4.681 4.640 0.000 0.000 0.206 167 D C 0.152 176.499 176.300 0.078 0.000 0.974 167 D CA 0.814 54.873 54.000 0.098 0.000 0.871 167 D CB 0.570 41.430 40.800 0.101 0.000 0.947 167 D HN 0.626 nan 8.370 nan 0.000 0.516 168 R N -0.073 120.506 120.500 0.131 0.000 2.594 168 R HA 0.547 4.887 4.340 0.000 0.000 0.265 168 R C -2.033 174.237 176.300 -0.051 0.000 1.070 168 R CA -0.536 55.558 56.100 -0.010 0.000 0.909 168 R CB 1.795 32.027 30.300 -0.113 0.000 1.243 168 R HN -0.086 nan 8.270 nan 0.000 0.455 169 A N 3.096 125.801 122.820 -0.193 0.000 2.365 169 A HA 0.746 5.066 4.320 0.000 0.000 0.318 169 A C -1.862 175.493 177.584 -0.382 0.000 1.091 169 A CA -0.458 51.421 52.037 -0.264 0.000 0.763 169 A CB 1.018 19.908 19.000 -0.183 0.000 1.248 169 A HN 0.570 nan 8.150 nan 0.000 0.442 170 Y N -0.403 119.872 120.300 -0.042 0.000 2.536 170 Y HA 0.721 5.271 4.550 0.000 0.000 0.347 170 Y C 0.459 176.320 175.900 -0.066 0.000 1.000 170 Y CA -0.600 57.477 58.100 -0.038 0.000 1.051 170 Y CB 2.652 41.083 38.460 -0.048 0.000 1.259 170 Y HN 0.589 nan 8.280 nan 0.000 0.468 171 T N 3.334 117.969 114.554 0.135 0.000 2.840 171 T HA 0.720 5.070 4.350 0.000 0.000 0.287 171 T C -1.427 173.250 174.700 -0.039 0.000 0.991 171 T CA -0.362 61.753 62.100 0.025 0.000 0.964 171 T CB 0.019 68.902 68.868 0.026 0.000 0.954 171 T HN 0.411 nan 8.240 nan 0.000 0.438 172 I N 4.275 124.752 120.570 -0.154 0.000 2.418 172 I HA 0.553 4.723 4.170 0.000 0.000 0.287 172 I C 0.695 176.570 176.117 -0.403 0.000 1.008 172 I CA -0.398 60.707 61.300 -0.324 0.000 1.104 172 I CB 2.028 39.705 38.000 -0.537 0.000 1.264 172 I HN 0.722 nan 8.210 nan 0.000 0.438 173 G N 4.277 112.946 108.800 -0.218 0.000 2.343 173 G HA2 0.541 4.501 3.960 0.000 0.000 0.319 173 G HA3 0.541 4.501 3.960 0.000 0.000 0.319 173 G C -0.953 173.829 174.900 -0.196 0.000 1.126 173 G CA -0.369 44.600 45.100 -0.218 0.000 0.889 173 G HN 0.599 nan 8.290 nan 0.000 0.457 174 E N 1.755 121.734 120.200 -0.368 0.000 2.166 174 E HA 0.530 4.880 4.350 0.000 0.000 0.275 174 E C -1.343 175.029 176.600 -0.379 0.000 0.941 174 E CA -0.716 55.648 56.400 -0.059 0.000 0.784 174 E CB 0.992 30.803 29.700 0.185 0.000 1.115 174 E HN 0.257 nan 8.360 nan 0.000 0.399 175 F N 3.914 123.908 119.950 0.074 0.000 2.460 175 F HA 0.184 4.711 4.527 0.000 0.000 0.341 175 F C -0.264 175.538 175.800 0.003 0.000 1.130 175 F CA -1.096 56.921 58.000 0.029 0.000 0.962 175 F CB 1.238 40.242 39.000 0.006 0.000 1.171 175 F HN 0.355 nan 8.300 nan 0.000 0.436 176 D N 4.984 125.448 120.400 0.106 0.000 2.325 176 D HA 0.287 4.927 4.640 0.000 0.000 0.251 176 D C -0.480 175.783 176.300 -0.062 0.000 1.196 176 D CA -0.004 53.988 54.000 -0.013 0.000 0.866 176 D CB 1.301 42.103 40.800 0.004 0.000 1.101 176 D HN 0.385 nan 8.370 nan 0.000 0.476 177 L N 1.699 122.786 121.223 -0.226 0.000 2.334 177 L HA 0.379 4.719 4.340 0.000 0.000 0.273 177 L C -0.747 175.868 176.870 -0.425 0.000 1.013 177 L CA -1.195 53.553 54.840 -0.154 0.000 0.816 177 L CB 1.283 43.300 42.059 -0.070 0.000 1.278 177 L HN 0.348 nan 8.230 nan 0.000 0.431 178 Y N 2.471 122.835 120.300 0.107 0.000 2.584 178 Y HA 0.367 4.917 4.550 0.000 0.000 0.358 178 Y C -0.234 175.745 175.900 0.132 0.000 1.028 178 Y CA -0.715 57.455 58.100 0.117 0.000 1.148 178 Y CB 0.571 39.088 38.460 0.095 0.000 1.126 178 Y HN 0.255 nan 8.280 nan 0.000 0.658 179 I N 3.885 124.583 120.570 0.215 0.000 2.352 179 I HA 0.259 4.429 4.170 0.000 0.000 0.290 179 I C -2.303 174.039 176.117 0.376 0.000 1.036 179 I CA -2.693 58.748 61.300 0.236 0.000 1.336 179 I CB 0.503 38.527 38.000 0.039 0.000 1.407 179 I HN 0.195 nan 8.210 nan 0.000 0.497 180 P HA 0.241 nan 4.420 nan 0.000 0.272 180 P C -0.544 176.917 177.300 0.269 0.000 1.230 180 P CA -0.264 63.005 63.100 0.283 0.000 0.788 180 P CB 0.847 32.717 31.700 0.283 0.000 0.949 181 K N 0.449 120.920 120.400 0.119 0.000 2.281 181 K HA 0.666 4.986 4.320 0.000 0.000 0.242 181 K C 0.377 176.968 176.600 -0.015 0.000 0.971 181 K CA -0.888 55.389 56.287 -0.017 0.000 0.834 181 K CB 1.859 34.272 32.500 -0.144 0.000 1.181 181 K HN 0.526 nan 8.250 nan 0.000 0.435 182 G N 0.697 109.468 108.800 -0.049 0.000 2.535 182 G HA2 0.223 4.183 3.960 0.000 0.000 0.303 182 G HA3 0.223 4.183 3.960 0.000 0.000 0.303 182 G C -1.777 173.098 174.900 -0.042 0.000 1.237 182 G CA -1.216 43.861 45.100 -0.037 0.000 0.986 182 G HN 0.315 nan 8.290 nan 0.000 0.494 183 P HA -0.101 nan 4.420 nan 0.000 0.216 183 P C 1.233 178.510 177.300 -0.039 0.000 1.150 183 P CA 1.574 64.656 63.100 -0.030 0.000 0.843 183 P CB 0.113 31.800 31.700 -0.022 0.000 0.787 184 D N -1.715 118.659 120.400 -0.043 0.000 2.378 184 D HA 0.010 4.650 4.640 0.000 0.000 0.227 184 D C 1.445 177.705 176.300 -0.067 0.000 1.012 184 D CA 0.961 54.933 54.000 -0.048 0.000 0.905 184 D CB -1.085 39.690 40.800 -0.042 0.000 0.895 184 D HN 0.275 nan 8.370 nan 0.000 0.532 185 G N -0.031 108.716 108.800 -0.088 0.000 2.179 185 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 185 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 185 G C 0.135 174.911 174.900 -0.206 0.000 0.977 185 G CA 0.307 45.327 45.100 -0.133 0.000 0.641 185 G HN 0.502 nan 8.290 nan 0.000 0.533 186 K N -0.275 120.028 120.400 -0.162 0.000 2.118 186 K HA 0.515 4.835 4.320 0.000 0.000 0.264 186 K C -0.102 176.388 176.600 -0.183 0.000 1.000 186 K CA -0.820 55.369 56.287 -0.164 0.000 0.929 186 K CB 0.833 33.295 32.500 -0.062 0.000 1.021 186 K HN 0.132 nan 8.250 nan 0.000 0.463 187 Y N 1.759 122.065 120.300 0.009 0.000 2.497 187 Y HA -0.006 4.544 4.550 0.000 0.000 0.334 187 Y C 0.788 176.664 175.900 -0.039 0.000 1.199 187 Y CA 0.293 58.404 58.100 0.018 0.000 1.425 187 Y CB 0.359 38.855 38.460 0.059 0.000 1.291 187 Y HN 0.244 nan 8.280 nan 0.000 0.562 188 K N 2.449 122.904 120.400 0.092 0.000 2.185 188 K HA 0.113 4.433 4.320 0.000 0.000 0.271 188 K C -0.671 175.777 176.600 -0.253 0.000 1.013 188 K CA -0.586 55.599 56.287 -0.169 0.000 0.943 188 K CB 0.626 32.925 32.500 -0.336 0.000 0.998 188 K HN 0.615 nan 8.250 nan 0.000 0.468 189 D N 2.050 122.241 120.400 -0.348 0.000 2.308 189 D HA 0.198 4.838 4.640 0.000 0.000 0.242 189 D C -1.256 174.816 176.300 -0.379 0.000 1.059 189 D CA -0.424 53.435 54.000 -0.234 0.000 0.830 189 D CB 0.782 41.523 40.800 -0.099 0.000 1.161 189 D HN 0.289 nan 8.370 nan 0.000 0.494 190 Y N 0.847 121.174 120.300 0.045 0.000 2.409 190 Y HA 0.420 4.970 4.550 0.000 0.000 0.339 190 Y C 1.216 177.140 175.900 0.040 0.000 1.033 190 Y CA -0.803 57.326 58.100 0.048 0.000 1.094 190 Y CB 2.117 40.616 38.460 0.065 0.000 1.210 190 Y HN 0.489 nan 8.280 nan 0.000 0.456 191 A N 1.196 124.129 122.820 0.188 0.000 1.968 191 A HA 0.058 4.378 4.320 0.000 0.000 0.217 191 A C 0.948 178.601 177.584 0.116 0.000 1.169 191 A CA 1.641 53.747 52.037 0.115 0.000 0.638 191 A CB -0.509 18.542 19.000 0.085 0.000 0.812 191 A HN 0.720 nan 8.150 nan 0.000 0.446 192 T N -5.086 109.555 114.554 0.144 0.000 2.887 192 T HA 0.485 4.835 4.350 0.000 0.000 0.292 192 T C 0.641 175.414 174.700 0.122 0.000 1.087 192 T CA -0.154 62.013 62.100 0.111 0.000 1.009 192 T CB 0.984 69.904 68.868 0.087 0.000 1.203 192 T HN 0.150 nan 8.240 nan 0.000 0.518 193 L N 1.737 123.024 121.223 0.106 0.000 2.017 193 L HA 0.179 4.519 4.340 0.000 0.000 0.208 193 L C 2.783 179.795 176.870 0.236 0.000 1.073 193 L CA 2.638 57.566 54.840 0.146 0.000 0.745 193 L CB -1.461 40.648 42.059 0.082 0.000 0.894 193 L HN 0.948 nan 8.230 nan 0.000 0.432 194 A N -1.048 121.880 122.820 0.181 0.000 1.940 194 A HA -0.248 4.072 4.320 0.000 0.000 0.219 194 A C 2.250 179.862 177.584 0.047 0.000 1.176 194 A CA 1.854 53.978 52.037 0.146 0.000 0.631 194 A CB -0.685 18.364 19.000 0.082 0.000 0.814 194 A HN 0.617 nan 8.150 nan 0.000 0.446 195 E N 0.018 120.237 120.200 0.032 0.000 2.268 195 E HA -0.120 4.230 4.350 0.000 0.000 0.195 195 E C 2.160 178.590 176.600 -0.282 0.000 0.995 195 E CA 0.976 57.371 56.400 -0.009 0.000 0.836 195 E CB -0.071 29.705 29.700 0.126 0.000 0.763 195 E HN 0.822 nan 8.360 nan 0.000 0.491 196 S N -0.317 115.096 115.700 -0.477 0.000 2.453 196 S HA -0.179 4.291 4.470 0.000 0.000 0.231 196 S C 1.855 176.147 174.600 -0.513 0.000 1.005 196 S CA 0.409 58.027 58.200 -0.970 0.000 0.949 196 S CB -0.332 62.577 63.200 -0.484 0.000 0.774 196 S HN 0.403 nan 8.310 nan 0.000 0.510 197 Y N 2.835 122.824 120.300 -0.519 0.000 2.089 197 Y HA 0.075 4.625 4.550 0.000 0.000 0.282 197 Y C 2.520 178.087 175.900 -0.555 0.000 1.139 197 Y CA 1.436 59.050 58.100 -0.811 0.000 1.123 197 Y CB -1.125 36.740 38.460 -0.992 0.000 0.980 197 Y HN 0.263 nan 8.280 nan 0.000 0.493 198 G N -0.265 108.260 108.800 -0.457 0.000 2.418 198 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 198 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 198 G C 1.308 176.000 174.900 -0.346 0.000 1.158 198 G CA 1.189 46.035 45.100 -0.423 0.000 0.771 198 G HN 0.419 nan 8.290 nan 0.000 0.545 199 D N 0.106 120.370 120.400 -0.228 0.000 2.144 199 D HA -0.047 4.593 4.640 0.000 0.000 0.200 199 D C 2.703 178.928 176.300 -0.125 0.000 0.978 199 D CA 1.266 55.205 54.000 -0.101 0.000 0.833 199 D CB -0.482 40.354 40.800 0.060 0.000 0.961 199 D HN 0.212 nan 8.370 nan 0.000 0.470 200 T N 0.427 114.848 114.554 -0.223 0.000 2.821 200 T HA -0.067 4.283 4.350 0.000 0.000 0.267 200 T C 2.228 176.799 174.700 -0.215 0.000 1.046 200 T CA 0.488 62.503 62.100 -0.143 0.000 1.139 200 T CB -0.177 68.617 68.868 -0.123 0.000 0.871 200 T HN -0.029 nan 8.240 nan 0.000 0.454 201 V N 1.657 121.310 119.914 -0.434 0.000 2.407 201 V HA -0.165 3.955 4.120 0.000 0.000 0.248 201 V C 2.744 178.701 176.094 -0.229 0.000 1.055 201 V CA 1.439 63.503 62.300 -0.394 0.000 1.049 201 V CB -0.545 30.930 31.823 -0.580 0.000 0.662 201 V HN 0.388 nan 8.190 nan 0.000 0.455 202 Q N -0.353 119.338 119.800 -0.181 0.000 2.119 202 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 202 Q C 2.372 178.345 176.000 -0.046 0.000 0.972 202 Q CA 1.470 57.214 55.803 -0.099 0.000 0.847 202 Q CB -0.659 28.036 28.738 -0.071 0.000 0.903 202 Q HN 0.581 nan 8.270 nan 0.000 0.433 203 V N 0.889 120.799 119.914 -0.008 0.000 2.295 203 V HA -0.275 3.845 4.120 0.000 0.000 0.246 203 V C 2.381 178.504 176.094 0.049 0.000 1.049 203 V CA 1.708 64.059 62.300 0.086 0.000 1.024 203 V CB -0.654 31.285 31.823 0.194 0.000 0.648 203 V HN 0.300 nan 8.190 nan 0.000 0.447 204 M N -0.494 119.022 119.600 -0.141 0.000 2.089 204 M HA -0.251 4.229 4.480 0.000 0.000 0.257 204 M C 2.414 178.558 176.300 -0.261 0.000 1.071 204 M CA 2.011 57.026 55.300 -0.473 0.000 1.096 204 M CB -0.560 31.762 32.600 -0.463 0.000 1.330 204 M HN 0.174 nan 8.290 nan 0.000 0.403 205 R N -0.284 120.130 120.500 -0.143 0.000 2.193 205 R HA -0.113 4.227 4.340 0.000 0.000 0.229 205 R C 2.224 178.504 176.300 -0.033 0.000 1.110 205 R CA 1.779 57.829 56.100 -0.084 0.000 0.988 205 R CB -0.702 29.557 30.300 -0.069 0.000 0.871 205 R HN 0.573 nan 8.270 nan 0.000 0.458 206 T N -1.566 112.988 114.554 -0.000 0.000 3.072 206 T HA 0.013 4.363 4.350 0.000 0.000 0.266 206 T C 1.187 175.928 174.700 0.068 0.000 1.127 206 T CA 0.509 62.633 62.100 0.040 0.000 1.107 206 T CB -0.202 68.706 68.868 0.066 0.000 0.910 206 T HN 0.331 nan 8.240 nan 0.000 0.513 207 L N -0.049 121.222 121.223 0.079 0.000 4.429 207 L HA -0.143 4.197 4.340 0.000 0.000 0.422 207 L C -0.338 176.673 176.870 0.236 0.000 1.149 207 L CA 0.656 55.581 54.840 0.142 0.000 0.972 207 L CB -2.933 39.173 42.059 0.078 0.000 2.059 207 L HN 0.352 nan 8.230 nan 0.000 0.870 208 T N 0.684 115.398 114.554 0.266 0.000 2.874 208 T HA 0.481 4.831 4.350 0.000 0.000 0.321 208 T C -2.172 172.612 174.700 0.139 0.000 1.075 208 T CA -1.157 61.047 62.100 0.174 0.000 0.966 208 T CB 1.524 70.457 68.868 0.107 0.000 1.001 208 T HN -0.088 nan 8.240 nan 0.000 0.476 209 P HA 0.132 nan 4.420 nan 0.000 0.268 209 P C 0.889 178.079 177.300 -0.183 0.000 1.205 209 P CA -0.261 62.560 63.100 -0.465 0.000 0.771 209 P CB 0.693 32.110 31.700 -0.470 0.000 0.858 210 S N 1.122 116.745 115.700 -0.128 0.000 2.414 210 S HA -0.031 4.440 4.470 0.000 0.000 0.227 210 S C 0.533 174.985 174.600 -0.247 0.000 1.022 210 S CA 0.673 58.856 58.200 -0.028 0.000 0.958 210 S CB -0.591 62.730 63.200 0.200 0.000 0.797 210 S HN 0.557 nan 8.310 nan 0.000 0.493 211 H N -0.526 118.438 119.070 -0.177 0.000 2.996 211 H HA 0.569 5.126 4.556 0.000 0.000 0.368 211 H C -1.472 173.761 175.328 -0.157 0.000 1.185 211 H CA -0.934 55.019 56.048 -0.159 0.000 1.160 211 H CB 1.741 31.399 29.762 -0.174 0.000 1.820 211 H HN 0.136 nan 8.280 nan 0.000 0.547 212 I N 2.692 123.253 120.570 -0.015 0.000 2.500 212 I HA 0.263 4.433 4.170 0.000 0.000 0.286 212 I C -0.357 175.732 176.117 -0.047 0.000 1.063 212 I CA -0.991 60.291 61.300 -0.029 0.000 1.062 212 I CB 2.008 39.970 38.000 -0.063 0.000 1.223 212 I HN 0.231 nan 8.210 nan 0.000 0.435 213 V N 1.873 121.811 119.914 0.041 0.000 2.735 213 V HA 0.607 4.727 4.120 0.000 0.000 0.310 213 V C -0.787 175.451 176.094 0.241 0.000 1.061 213 V CA -0.723 61.594 62.300 0.029 0.000 0.913 213 V CB 2.085 33.926 31.823 0.030 0.000 1.005 213 V HN 0.347 nan 8.190 nan 0.000 0.428 214 F N 3.110 123.077 119.950 0.029 0.000 2.420 214 F HA 0.520 5.047 4.527 0.000 0.000 0.352 214 F C 1.137 176.972 175.800 0.057 0.000 1.108 214 F CA -0.599 57.426 58.000 0.042 0.000 1.162 214 F CB 0.152 39.150 39.000 -0.004 0.000 1.118 214 F HN 0.854 nan 8.300 nan 0.000 0.510 215 N N 1.598 120.479 118.700 0.302 0.000 2.725 215 N HA -0.177 4.563 4.740 0.000 0.000 0.249 215 N C 0.913 176.446 175.510 0.038 0.000 1.103 215 N CA 1.322 54.462 53.050 0.150 0.000 0.707 215 N CB -1.270 37.278 38.487 0.102 0.000 1.043 215 N HN 1.075 nan 8.380 nan 0.000 0.553 216 G N -1.437 107.357 108.800 -0.010 0.000 2.213 216 G HA2 -0.296 3.664 3.960 0.000 0.000 0.226 216 G HA3 -0.296 3.664 3.960 0.000 0.000 0.226 216 G C -0.136 174.708 174.900 -0.093 0.000 0.992 216 G CA 0.653 45.673 45.100 -0.134 0.000 0.632 216 G HN 0.930 nan 8.290 nan 0.000 0.511 217 K N -1.124 119.251 120.400 -0.041 0.000 2.625 217 K HA 0.626 4.946 4.320 0.000 0.000 0.284 217 K C -0.470 176.104 176.600 -0.045 0.000 0.984 217 K CA -0.901 55.352 56.287 -0.057 0.000 0.865 217 K CB 1.381 33.844 32.500 -0.062 0.000 1.468 217 K HN 0.413 nan 8.250 nan 0.000 0.407 218 V N 1.833 121.716 119.914 -0.052 0.000 2.584 218 V HA 0.185 4.305 4.120 0.000 0.000 0.303 218 V C 1.475 177.529 176.094 -0.067 0.000 1.035 218 V CA 1.743 64.004 62.300 -0.065 0.000 1.172 218 V CB -0.038 31.763 31.823 -0.036 0.000 0.896 218 V HN 1.099 nan 8.190 nan 0.000 0.486 219 G N 3.873 112.613 108.800 -0.100 0.000 2.143 219 G HA2 -0.227 3.733 3.960 0.000 0.000 0.248 219 G HA3 -0.227 3.733 3.960 0.000 0.000 0.248 219 G C 0.959 175.824 174.900 -0.059 0.000 0.991 219 G CA 0.456 45.497 45.100 -0.099 0.000 0.689 219 G HN 1.408 nan 8.290 nan 0.000 0.522 220 A N -0.512 122.290 122.820 -0.029 0.000 1.940 220 A HA 0.224 4.544 4.320 0.000 0.000 0.219 220 A C 1.840 179.430 177.584 0.009 0.000 1.176 220 A CA 1.619 53.657 52.037 0.001 0.000 0.631 220 A CB -0.152 18.866 19.000 0.030 0.000 0.814 220 A HN 0.979 nan 8.150 nan 0.000 0.446 221 L N 1.111 122.344 121.223 0.017 0.000 3.064 221 L HA 0.222 4.562 4.340 0.000 0.000 0.233 221 L C 0.335 177.192 176.870 -0.021 0.000 1.333 221 L CA -0.062 54.788 54.840 0.018 0.000 1.140 221 L CB -0.416 41.689 42.059 0.078 0.000 1.519 221 L HN 0.472 nan 8.230 nan 0.000 0.493 222 T N -4.393 110.138 114.554 -0.038 0.000 2.887 222 T HA 0.790 5.140 4.350 0.000 0.000 0.292 222 T C 0.652 175.384 174.700 0.052 0.000 1.087 222 T CA 0.057 62.146 62.100 -0.018 0.000 1.009 222 T CB 2.561 71.331 68.868 -0.162 0.000 1.203 222 T HN 0.326 nan 8.240 nan 0.000 0.518 223 G N 1.325 110.194 108.800 0.116 0.000 2.596 223 G HA2 -0.122 3.838 3.960 0.000 0.000 0.304 223 G HA3 -0.122 3.838 3.960 0.000 0.000 0.304 223 G C 1.272 176.210 174.900 0.063 0.000 1.189 223 G CA 1.148 46.298 45.100 0.084 0.000 0.986 223 G HN 1.915 nan 8.290 nan 0.000 0.548 224 A N -0.066 122.781 122.820 0.044 0.000 2.119 224 A HA 0.147 4.467 4.320 0.000 0.000 0.217 224 A C 1.774 179.379 177.584 0.035 0.000 1.153 224 A CA 1.946 54.006 52.037 0.038 0.000 0.692 224 A CB -0.266 18.753 19.000 0.031 0.000 0.799 224 A HN 0.593 nan 8.150 nan 0.000 0.458 225 N N 0.021 118.740 118.700 0.032 0.000 2.214 225 N HA 0.254 4.994 4.740 0.000 0.000 0.214 225 N C 0.361 175.879 175.510 0.013 0.000 1.132 225 N CA 0.509 53.572 53.050 0.022 0.000 0.856 225 N CB 0.394 38.891 38.487 0.017 0.000 1.020 225 N HN 0.414 nan 8.380 nan 0.000 0.509 226 A N 1.104 123.944 122.820 0.033 0.000 2.507 226 A HA 0.231 4.551 4.320 0.000 0.000 0.235 226 A C 0.762 178.323 177.584 -0.037 0.000 1.070 226 A CA -0.079 51.981 52.037 0.037 0.000 0.768 226 A CB 0.246 19.308 19.000 0.104 0.000 1.011 226 A HN 0.242 nan 8.150 nan 0.000 0.502 227 L N 1.002 122.150 121.223 -0.125 0.000 2.473 227 L HA 0.408 4.748 4.340 0.000 0.000 0.268 227 L C 0.995 177.788 176.870 -0.129 0.000 1.215 227 L CA 0.083 54.719 54.840 -0.340 0.000 0.823 227 L CB 0.431 42.099 42.059 -0.652 0.000 1.099 227 L HN 0.923 nan 8.230 nan 0.000 0.483 228 T N -1.067 113.475 114.554 -0.020 0.000 2.906 228 T HA 0.864 5.215 4.350 0.000 0.000 0.295 228 T C -0.666 174.114 174.700 0.132 0.000 1.061 228 T CA -0.569 61.570 62.100 0.065 0.000 1.000 228 T CB 2.355 71.274 68.868 0.086 0.000 1.103 228 T HN 0.890 nan 8.240 nan 0.000 0.486 229 A N 1.223 124.029 122.820 -0.022 0.000 2.557 229 A HA 0.884 5.204 4.320 0.000 0.000 0.292 229 A C -1.208 176.317 177.584 -0.097 0.000 1.139 229 A CA -1.045 50.964 52.037 -0.047 0.000 0.665 229 A CB 1.295 20.209 19.000 -0.142 0.000 1.285 229 A HN 0.870 nan 8.150 nan 0.000 0.433 230 K N -0.367 120.012 120.400 -0.035 0.000 2.426 230 K HA 0.629 4.949 4.320 0.000 0.000 0.251 230 K C -0.632 175.994 176.600 0.043 0.000 0.941 230 K CA -0.678 55.607 56.287 -0.002 0.000 0.808 230 K CB 1.902 34.421 32.500 0.031 0.000 1.265 230 K HN 0.988 nan 8.250 nan 0.000 0.432 231 V N 2.040 121.991 119.914 0.060 0.000 2.681 231 V HA 0.226 4.346 4.120 0.000 0.000 0.306 231 V C 1.687 177.827 176.094 0.077 0.000 1.077 231 V CA 2.248 64.608 62.300 0.100 0.000 1.224 231 V CB 0.151 32.028 31.823 0.090 0.000 0.879 231 V HN 1.245 nan 8.190 nan 0.000 0.494 232 G N 3.669 112.512 108.800 0.071 0.000 2.213 232 G HA2 -0.226 3.734 3.960 0.000 0.000 0.236 232 G HA3 -0.226 3.734 3.960 0.000 0.000 0.236 232 G C 0.138 175.069 174.900 0.051 0.000 0.991 232 G CA 0.250 45.375 45.100 0.042 0.000 0.629 232 G HN 0.717 nan 8.290 nan 0.000 0.517 233 E N 1.167 121.420 120.200 0.088 0.000 2.249 233 E HA 0.548 4.898 4.350 0.000 0.000 0.280 233 E C -0.260 176.388 176.600 0.081 0.000 1.016 233 E CA -0.196 56.264 56.400 0.099 0.000 0.830 233 E CB 0.656 30.432 29.700 0.127 0.000 1.081 233 E HN 0.104 nan 8.360 nan 0.000 0.395 234 T N 3.388 117.955 114.554 0.022 0.000 2.743 234 T HA 0.285 4.635 4.350 0.000 0.000 0.293 234 T C -0.374 174.362 174.700 0.060 0.000 0.945 234 T CA -0.667 61.410 62.100 -0.039 0.000 1.030 234 T CB 0.588 69.349 68.868 -0.178 0.000 0.912 234 T HN 0.344 nan 8.240 nan 0.000 0.483 235 V N 2.846 122.813 119.914 0.089 0.000 2.547 235 V HA 0.775 4.895 4.120 0.000 0.000 0.299 235 V C -0.462 175.677 176.094 0.075 0.000 1.040 235 V CA -1.216 61.164 62.300 0.134 0.000 0.913 235 V CB 1.405 33.396 31.823 0.280 0.000 0.992 235 V HN 0.681 nan 8.190 nan 0.000 0.449 236 L N 5.581 126.795 121.223 -0.016 0.000 2.272 236 L HA 0.609 4.949 4.340 0.000 0.000 0.289 236 L C -0.668 176.167 176.870 -0.058 0.000 1.032 236 L CA -0.146 54.617 54.840 -0.128 0.000 0.810 236 L CB 0.966 42.678 42.059 -0.580 0.000 1.205 236 L HN 0.751 nan 8.230 nan 0.000 0.422 237 L N 7.083 128.317 121.223 0.019 0.000 2.277 237 L HA 0.471 4.811 4.340 0.000 0.000 0.284 237 L C -0.450 176.479 176.870 0.099 0.000 1.028 237 L CA -0.355 54.508 54.840 0.038 0.000 0.835 237 L CB 1.058 43.102 42.059 -0.025 0.000 1.215 237 L HN 0.564 nan 8.230 nan 0.000 0.425 238 I N 2.507 123.111 120.570 0.055 0.000 2.342 238 I HA 0.205 4.375 4.170 0.000 0.000 0.291 238 I C -0.244 175.928 176.117 0.090 0.000 1.010 238 I CA -0.214 61.129 61.300 0.070 0.000 1.308 238 I CB 0.842 38.845 38.000 0.005 0.000 1.400 238 I HN 0.550 nan 8.210 nan 0.000 0.488 239 H N 4.559 123.661 119.070 0.054 0.000 2.727 239 H HA 0.430 4.986 4.556 0.000 0.000 0.330 239 H C -0.661 174.636 175.328 -0.052 0.000 0.986 239 H CA -0.486 55.571 56.048 0.014 0.000 1.251 239 H CB 1.201 31.026 29.762 0.105 0.000 1.493 239 H HN 0.649 nan 8.280 nan 0.000 0.515 240 S N 4.615 120.296 115.700 -0.032 0.000 2.501 240 S HA 0.430 4.900 4.470 0.000 0.000 0.301 240 S C -0.704 173.822 174.600 -0.124 0.000 1.096 240 S CA -0.969 57.181 58.200 -0.083 0.000 1.063 240 S CB 2.229 65.328 63.200 -0.168 0.000 1.042 240 S HN 0.627 nan 8.310 nan 0.000 0.494 241 Q N 1.090 120.814 119.800 -0.126 0.000 2.350 241 Q HA 0.490 4.830 4.340 0.000 0.000 0.255 241 Q C 0.043 175.947 176.000 -0.161 0.000 0.951 241 Q CA -0.409 55.288 55.803 -0.178 0.000 0.751 241 Q CB 1.600 30.273 28.738 -0.109 0.000 1.296 241 Q HN 0.955 nan 8.270 nan 0.000 0.453 242 A N 3.123 125.819 122.820 -0.207 0.000 2.169 242 A HA -0.017 4.304 4.320 0.000 0.000 0.212 242 A C 1.201 178.716 177.584 -0.114 0.000 1.153 242 A CA 1.404 53.351 52.037 -0.151 0.000 0.756 242 A CB 0.187 19.076 19.000 -0.185 0.000 0.813 242 A HN 0.611 nan 8.150 nan 0.000 0.471 243 N N -1.826 116.823 118.700 -0.086 0.000 2.272 243 N HA 0.155 4.895 4.740 0.000 0.000 0.228 243 N C 0.196 175.705 175.510 -0.002 0.000 1.206 243 N CA 0.057 53.087 53.050 -0.032 0.000 0.855 243 N CB 0.545 39.042 38.487 0.016 0.000 1.248 243 N HN 0.321 nan 8.380 nan 0.000 0.476 244 R N 0.224 120.712 120.500 -0.020 0.000 2.698 244 R HA 0.273 4.613 4.340 0.000 0.000 0.275 244 R C -1.466 174.793 176.300 -0.068 0.000 1.001 244 R CA -0.654 55.443 56.100 -0.006 0.000 0.896 244 R CB 1.004 31.327 30.300 0.039 0.000 1.218 244 R HN 0.036 nan 8.270 nan 0.000 0.462 245 D N 1.134 121.490 120.400 -0.074 0.000 2.423 245 D HA 0.110 4.750 4.640 0.000 0.000 0.238 245 D C -0.146 176.040 176.300 -0.191 0.000 1.142 245 D CA 0.758 54.627 54.000 -0.220 0.000 0.884 245 D CB 1.511 42.253 40.800 -0.097 0.000 1.199 245 D HN 0.404 nan 8.370 nan 0.000 0.438 246 T N -0.390 113.959 114.554 -0.341 0.000 2.864 246 T HA 0.554 4.904 4.350 0.000 0.000 0.299 246 T C -1.450 173.085 174.700 -0.276 0.000 1.166 246 T CA -1.006 60.960 62.100 -0.224 0.000 1.007 246 T CB 1.101 69.871 68.868 -0.164 0.000 1.219 246 T HN 0.501 nan 8.240 nan 0.000 0.506 247 R N 2.047 122.438 120.500 -0.182 0.000 2.547 247 R HA 0.414 4.755 4.340 0.000 0.000 0.280 247 R C -3.176 172.897 176.300 -0.379 0.000 1.630 247 R CA -1.826 54.183 56.100 -0.152 0.000 1.470 247 R CB 0.708 31.048 30.300 0.066 0.000 1.178 247 R HN 0.314 nan 8.270 nan 0.000 0.591 248 P HA 0.017 nan 4.420 nan 0.000 0.269 248 P C -1.032 175.611 177.300 -1.094 0.000 1.209 248 P CA 0.221 62.721 63.100 -0.999 0.000 0.776 248 P CB 0.435 31.433 31.700 -1.170 0.000 0.876 249 H N 1.489 120.076 119.070 -0.805 0.000 3.029 249 H HA 0.568 5.124 4.556 0.000 0.000 0.358 249 H C -1.898 173.360 175.328 -0.117 0.000 1.129 249 H CA -0.867 54.915 56.048 -0.444 0.000 1.230 249 H CB 0.847 30.534 29.762 -0.126 0.000 1.827 249 H HN 0.185 nan 8.280 nan 0.000 0.530 250 L N 6.404 127.344 121.223 -0.471 0.000 2.277 250 L HA 0.445 4.785 4.340 0.000 0.000 0.284 250 L C -0.996 175.676 176.870 -0.329 0.000 1.028 250 L CA -0.315 54.444 54.840 -0.134 0.000 0.835 250 L CB 0.330 42.391 42.059 0.005 0.000 1.215 250 L HN 0.634 nan 8.230 nan 0.000 0.425 251 I N 6.251 126.838 120.570 0.028 0.000 2.517 251 I HA 0.229 4.399 4.170 0.000 0.000 0.285 251 I C 1.448 177.645 176.117 0.133 0.000 1.106 251 I CA 0.721 62.112 61.300 0.151 0.000 1.402 251 I CB 0.252 38.401 38.000 0.248 0.000 1.399 251 I HN 0.930 nan 8.210 nan 0.000 0.535 252 G N 4.257 113.098 108.800 0.069 0.000 2.179 252 G HA2 -0.183 3.777 3.960 0.000 0.000 0.260 252 G HA3 -0.183 3.777 3.960 0.000 0.000 0.260 252 G C 0.343 175.346 174.900 0.171 0.000 0.977 252 G CA -0.021 45.126 45.100 0.079 0.000 0.641 252 G HN 1.006 nan 8.290 nan 0.000 0.533 253 G N -1.616 107.150 108.800 -0.056 0.000 3.251 253 G HA2 0.794 4.754 3.960 0.000 0.000 0.248 253 G HA3 0.794 4.754 3.960 0.000 0.000 0.248 253 G C -0.910 173.482 174.900 -0.847 0.000 1.320 253 G CA -0.280 44.576 45.100 -0.407 0.000 0.982 253 G HN 0.606 nan 8.290 nan 0.000 0.575 254 H N -2.554 116.122 119.070 -0.656 0.000 2.960 254 H HA 0.553 5.109 4.556 0.000 0.000 0.323 254 H C 0.015 175.194 175.328 -0.249 0.000 1.326 254 H CA -0.161 55.741 56.048 -0.243 0.000 1.124 254 H CB 1.685 31.401 29.762 -0.076 0.000 1.853 254 H HN 0.791 nan 8.280 nan 0.000 0.536 255 G N 0.289 109.093 108.800 0.006 0.000 2.475 255 G HA2 0.135 4.095 3.960 0.000 0.000 0.322 255 G HA3 0.135 4.095 3.960 0.000 0.000 0.322 255 G C -0.196 174.568 174.900 -0.227 0.000 1.044 255 G CA -0.343 44.552 45.100 -0.343 0.000 1.047 255 G HN 0.566 nan 8.290 nan 0.000 0.436 256 D N 2.050 122.378 120.400 -0.121 0.000 2.097 256 D HA -0.049 4.591 4.640 0.000 0.000 0.195 256 D C -0.030 175.886 176.300 -0.640 0.000 0.989 256 D CA 1.233 55.053 54.000 -0.301 0.000 0.827 256 D CB 0.220 40.912 40.800 -0.181 0.000 0.966 256 D HN 0.567 nan 8.370 nan 0.000 0.456 257 W N -0.365 120.807 121.300 -0.214 0.000 2.900 257 W HA 0.485 5.145 4.660 0.000 0.000 0.336 257 W C -1.214 175.031 176.519 -0.456 0.000 1.064 257 W CA -0.724 56.406 57.345 -0.360 0.000 1.237 257 W CB 1.714 30.954 29.460 -0.367 0.000 1.391 257 W HN -0.452 nan 8.180 nan 0.000 0.468 258 V N 2.770 122.494 119.914 -0.317 0.000 2.638 258 V HA 0.404 4.524 4.120 0.000 0.000 0.306 258 V C -0.862 175.045 176.094 -0.311 0.000 1.052 258 V CA -0.967 61.128 62.300 -0.343 0.000 0.885 258 V CB 1.933 33.433 31.823 -0.538 0.000 0.999 258 V HN 0.532 nan 8.190 nan 0.000 0.424 259 W N 4.058 125.357 121.300 -0.002 0.000 2.296 259 W HA 0.308 4.968 4.660 0.000 0.000 0.333 259 W C 1.220 177.735 176.519 -0.007 0.000 0.931 259 W CA -0.373 56.986 57.345 0.023 0.000 1.538 259 W CB 1.033 30.528 29.460 0.058 0.000 1.417 259 W HN 0.979 nan 8.180 nan 0.000 0.380 260 E N -0.126 120.170 120.200 0.161 0.000 2.150 260 E HA -0.179 4.171 4.350 0.000 0.000 0.193 260 E C 1.596 178.280 176.600 0.139 0.000 0.985 260 E CA 1.851 58.365 56.400 0.190 0.000 0.814 260 E CB -0.223 29.630 29.700 0.254 0.000 0.752 260 E HN 0.182 nan 8.360 nan 0.000 0.466 261 T N -3.009 111.612 114.554 0.110 0.000 3.113 261 T HA 0.284 4.634 4.350 0.000 0.000 0.256 261 T C 1.546 176.213 174.700 -0.055 0.000 1.131 261 T CA 0.250 62.374 62.100 0.040 0.000 1.074 261 T CB 0.244 69.140 68.868 0.046 0.000 0.944 261 T HN 0.480 nan 8.240 nan 0.000 0.516 262 G N 1.568 110.346 108.800 -0.037 0.000 2.136 262 G HA2 -0.200 3.760 3.960 0.000 0.000 0.242 262 G HA3 -0.200 3.760 3.960 0.000 0.000 0.242 262 G C -0.190 174.362 174.900 -0.580 0.000 0.989 262 G CA -0.173 44.772 45.100 -0.258 0.000 0.682 262 G HN 0.546 nan 8.290 nan 0.000 0.522 263 K N 0.070 120.254 120.400 -0.360 0.000 2.483 263 K HA 0.529 4.849 4.320 0.000 0.000 0.256 263 K C 0.417 176.884 176.600 -0.221 0.000 0.961 263 K CA -1.183 54.859 56.287 -0.409 0.000 0.873 263 K CB 0.786 33.160 32.500 -0.208 0.000 1.107 263 K HN -0.017 nan 8.250 nan 0.000 0.432 264 F N 0.916 120.683 119.950 -0.304 0.000 2.451 264 F HA -0.063 4.465 4.527 0.000 0.000 0.299 264 F C 1.997 177.764 175.800 -0.055 0.000 1.101 264 F CA 0.523 58.251 58.000 -0.453 0.000 1.436 264 F CB -0.622 38.075 39.000 -0.505 0.000 1.074 264 F HN 0.624 nan 8.300 nan 0.000 0.553 265 A N -0.691 122.227 122.820 0.164 0.000 2.168 265 A HA -0.044 4.276 4.320 0.000 0.000 0.215 265 A C 1.081 178.768 177.584 0.172 0.000 1.152 265 A CA 0.369 52.495 52.037 0.150 0.000 0.716 265 A CB -0.641 18.422 19.000 0.104 0.000 0.794 265 A HN 0.178 nan 8.150 nan 0.000 0.465 266 N N 1.118 119.957 118.700 0.231 0.000 2.509 266 N HA 0.319 5.059 4.740 0.000 0.000 0.287 266 N C -2.977 172.704 175.510 0.284 0.000 1.121 266 N CA -1.447 51.737 53.050 0.222 0.000 0.977 266 N CB 0.599 39.206 38.487 0.199 0.000 1.167 266 N HN 0.093 nan 8.380 nan 0.000 0.476 267 P HA 0.140 nan 4.420 nan 0.000 0.268 267 P C -2.407 174.827 177.300 -0.111 0.000 1.204 267 P CA -0.709 62.410 63.100 0.031 0.000 0.768 267 P CB -0.089 31.613 31.700 0.003 0.000 0.842 268 P HA 0.188 nan 4.420 nan 0.000 0.276 268 P C -0.439 176.783 177.300 -0.130 0.000 1.261 268 P CA -0.190 62.502 63.100 -0.680 0.000 0.800 268 P CB 0.982 31.850 31.700 -1.387 0.000 1.066 269 Q N 0.065 119.804 119.800 -0.102 0.000 2.257 269 Q HA 0.396 4.736 4.340 0.000 0.000 0.262 269 Q C 0.218 176.148 176.000 -0.117 0.000 0.997 269 Q CA -0.740 55.051 55.803 -0.019 0.000 0.873 269 Q CB 2.073 30.779 28.738 -0.053 0.000 1.312 269 Q HN 0.466 nan 8.270 nan 0.000 0.450 270 R N 0.285 120.618 120.500 -0.279 0.000 2.787 270 R HA 0.412 4.752 4.340 0.000 0.000 0.271 270 R C -0.735 175.333 176.300 -0.385 0.000 0.993 270 R CA -0.583 55.132 56.100 -0.643 0.000 0.993 270 R CB 1.005 30.620 30.300 -1.142 0.000 1.155 270 R HN 0.523 nan 8.270 nan 0.000 0.486 271 D N 0.155 120.316 120.400 -0.398 0.000 3.041 271 D HA -0.149 4.491 4.640 0.000 0.000 0.220 271 D C -0.282 175.983 176.300 -0.059 0.000 1.157 271 D CA 0.932 54.785 54.000 -0.245 0.000 0.876 271 D CB -1.012 39.645 40.800 -0.238 0.000 1.107 271 D HN 0.483 nan 8.370 nan 0.000 0.422 272 L N 1.139 122.345 121.223 -0.027 0.000 2.490 272 L HA 0.008 4.348 4.340 0.000 0.000 0.274 272 L C 2.248 179.295 176.870 0.295 0.000 1.201 272 L CA 0.372 55.289 54.840 0.128 0.000 0.869 272 L CB 0.424 42.570 42.059 0.144 0.000 1.123 272 L HN 0.141 nan 8.230 nan 0.000 0.484 273 E N 1.081 121.454 120.200 0.289 0.000 2.051 273 E HA -0.016 4.334 4.350 0.000 0.000 0.189 273 E C -0.142 176.690 176.600 0.387 0.000 0.979 273 E CA 0.632 57.211 56.400 0.298 0.000 0.803 273 E CB 0.198 30.022 29.700 0.207 0.000 0.761 273 E HN 0.605 nan 8.360 nan 0.000 0.451 274 T N 0.709 115.453 114.554 0.316 0.000 2.952 274 T HA 0.424 4.774 4.350 0.000 0.000 0.305 274 T C -1.426 173.451 174.700 0.295 0.000 1.064 274 T CA -0.873 61.313 62.100 0.143 0.000 1.008 274 T CB 1.056 69.903 68.868 -0.035 0.000 1.078 274 T HN 0.397 nan 8.240 nan 0.000 0.459 275 W N 1.705 123.057 121.300 0.086 0.000 3.075 275 W HA 0.888 5.548 4.660 0.000 0.000 0.334 275 W C -1.457 175.158 176.519 0.161 0.000 1.288 275 W CA -1.404 56.003 57.345 0.102 0.000 1.095 275 W CB 0.661 30.171 29.460 0.083 0.000 1.564 275 W HN 0.483 nan 8.180 nan 0.000 0.629 276 F N 2.423 122.483 119.950 0.185 0.000 2.579 276 F HA 0.485 5.012 4.527 0.000 0.000 0.325 276 F C -1.186 174.654 175.800 0.068 0.000 1.162 276 F CA -1.796 56.233 58.000 0.047 0.000 0.946 276 F CB 0.885 39.912 39.000 0.046 0.000 1.211 276 F HN 0.115 nan 8.300 nan 0.000 0.447 277 I N 6.189 126.480 120.570 -0.466 0.000 2.307 277 I HA 0.346 4.517 4.170 0.000 0.000 0.289 277 I C 0.240 175.976 176.117 -0.634 0.000 1.021 277 I CA -0.600 60.477 61.300 -0.371 0.000 1.224 277 I CB 1.100 38.949 38.000 -0.252 0.000 1.376 277 I HN 0.529 nan 8.210 nan 0.000 0.470 278 R N 3.394 123.635 120.500 -0.432 0.000 2.537 278 R HA 0.288 4.628 4.340 0.000 0.000 0.280 278 R C 0.860 177.051 176.300 -0.183 0.000 1.058 278 R CA -0.117 55.799 56.100 -0.307 0.000 1.057 278 R CB 0.348 30.613 30.300 -0.059 0.000 0.973 278 R HN 0.816 nan 8.270 nan 0.000 0.438 279 G N 0.665 109.381 108.800 -0.139 0.000 2.305 279 G HA2 0.309 4.269 3.960 0.000 0.000 0.243 279 G HA3 0.309 4.269 3.960 0.000 0.000 0.243 279 G C 0.832 175.722 174.900 -0.017 0.000 1.288 279 G CA 0.226 45.283 45.100 -0.072 0.000 0.901 279 G HN 0.818 nan 8.290 nan 0.000 0.516 280 G N 0.101 108.903 108.800 0.005 0.000 2.130 280 G HA2 0.122 4.082 3.960 0.000 0.000 0.216 280 G HA3 0.122 4.082 3.960 0.000 0.000 0.216 280 G C 0.361 175.366 174.900 0.175 0.000 0.999 280 G CA 0.754 45.928 45.100 0.123 0.000 0.686 280 G HN 2.212 nan 8.290 nan 0.000 0.515 281 S N -1.618 114.111 115.700 0.048 0.000 2.656 281 S HA 0.973 5.443 4.470 0.000 0.000 0.273 281 S C -0.473 174.107 174.600 -0.034 0.000 1.168 281 S CA 0.259 58.478 58.200 0.033 0.000 0.817 281 S CB 1.994 65.195 63.200 0.002 0.000 1.146 281 S HN 2.018 nan 8.310 nan 0.000 0.475 282 A N 0.055 122.841 122.820 -0.056 0.000 2.386 282 A HA 0.946 5.266 4.320 0.000 0.000 0.311 282 A C 0.155 177.702 177.584 -0.061 0.000 1.068 282 A CA -0.371 51.633 52.037 -0.054 0.000 0.743 282 A CB 1.200 20.155 19.000 -0.075 0.000 1.258 282 A HN 1.642 nan 8.150 nan 0.000 0.429 283 G N -0.498 108.320 108.800 0.029 0.000 2.685 283 G HA2 0.846 4.806 3.960 0.000 0.000 0.298 283 G HA3 0.846 4.806 3.960 0.000 0.000 0.298 283 G C -0.678 174.306 174.900 0.140 0.000 1.277 283 G CA -0.177 44.970 45.100 0.079 0.000 0.986 283 G HN 1.820 nan 8.290 nan 0.000 0.487 284 A N -1.094 121.842 122.820 0.193 0.000 2.455 284 A HA 0.895 5.215 4.320 0.000 0.000 0.300 284 A C -0.437 177.294 177.584 0.244 0.000 1.040 284 A CA 0.017 52.195 52.037 0.235 0.000 0.697 284 A CB 1.542 20.698 19.000 0.260 0.000 1.265 284 A HN 2.076 nan 8.150 nan 0.000 0.407 285 A N 1.887 124.785 122.820 0.130 0.000 2.386 285 A HA 0.804 5.124 4.320 0.000 0.000 0.311 285 A C -1.036 176.580 177.584 0.054 0.000 1.068 285 A CA -0.453 51.547 52.037 -0.061 0.000 0.743 285 A CB 0.974 19.706 19.000 -0.447 0.000 1.258 285 A HN 0.863 nan 8.150 nan 0.000 0.429 286 L N 1.860 123.126 121.223 0.071 0.000 2.317 286 L HA 0.575 4.915 4.340 0.000 0.000 0.281 286 L C -1.011 175.902 176.870 0.071 0.000 1.024 286 L CA -0.606 54.294 54.840 0.100 0.000 0.810 286 L CB 1.488 43.661 42.059 0.190 0.000 1.240 286 L HN 0.776 nan 8.230 nan 0.000 0.427 287 Y N 1.280 121.496 120.300 -0.139 0.000 2.504 287 Y HA 0.451 5.002 4.550 0.000 0.000 0.344 287 Y C -0.695 175.024 175.900 -0.302 0.000 1.023 287 Y CA -0.932 57.012 58.100 -0.261 0.000 1.020 287 Y CB 2.300 40.518 38.460 -0.402 0.000 1.282 287 Y HN 0.438 nan 8.280 nan 0.000 0.454 288 T N 6.990 120.949 114.554 -0.991 0.000 2.772 288 T HA 0.391 4.741 4.350 0.000 0.000 0.288 288 T C -0.817 173.264 174.700 -1.030 0.000 0.994 288 T CA -0.294 61.378 62.100 -0.713 0.000 0.951 288 T CB -0.264 68.380 68.868 -0.374 0.000 0.933 288 T HN 0.332 nan 8.240 nan 0.000 0.447 289 F N 2.571 122.223 119.950 -0.496 0.000 2.538 289 F HA 0.253 4.780 4.527 0.000 0.000 0.371 289 F C 1.631 177.334 175.800 -0.162 0.000 1.087 289 F CA 0.041 57.863 58.000 -0.297 0.000 1.250 289 F CB 0.834 39.763 39.000 -0.119 0.000 1.110 289 F HN 0.498 nan 8.300 nan 0.000 0.570 290 K N 0.904 121.374 120.400 0.116 0.000 2.425 290 K HA 0.162 4.482 4.320 0.000 0.000 0.201 290 K C -0.121 176.531 176.600 0.087 0.000 1.128 290 K CA 0.073 56.398 56.287 0.062 0.000 1.000 290 K CB 0.654 33.157 32.500 0.004 0.000 0.961 290 K HN 0.511 nan 8.250 nan 0.000 0.555 291 Q N 0.975 120.916 119.800 0.235 0.000 2.394 291 Q HA 0.373 4.713 4.340 0.000 0.000 0.273 291 Q C -2.697 173.547 176.000 0.407 0.000 1.089 291 Q CA -2.138 53.778 55.803 0.189 0.000 0.812 291 Q CB 2.251 31.031 28.738 0.070 0.000 1.353 291 Q HN -0.033 nan 8.270 nan 0.000 0.438 292 P HA 0.554 nan 4.420 nan 0.000 0.278 292 P C -0.095 177.426 177.300 0.368 0.000 1.266 292 P CA 0.174 63.477 63.100 0.337 0.000 0.807 292 P CB 1.233 33.091 31.700 0.263 0.000 1.094 293 G N -1.364 107.587 108.800 0.253 0.000 2.331 293 G HA2 0.069 4.029 3.960 0.000 0.000 0.402 293 G HA3 0.069 4.029 3.960 0.000 0.000 0.402 293 G C -1.664 173.314 174.900 0.131 0.000 1.275 293 G CA -0.670 44.507 45.100 0.127 0.000 1.003 293 G HN 0.404 nan 8.290 nan 0.000 0.500 294 V N 1.190 121.114 119.914 0.015 0.000 2.364 294 V HA 0.565 4.685 4.120 0.000 0.000 0.272 294 V C -0.473 175.629 176.094 0.012 0.000 1.036 294 V CA -0.462 61.856 62.300 0.029 0.000 0.880 294 V CB 0.512 32.277 31.823 -0.096 0.000 0.991 294 V HN 0.562 nan 8.190 nan 0.000 0.460 295 Y N 2.526 122.865 120.300 0.065 0.000 2.419 295 Y HA 0.720 5.270 4.550 0.000 0.000 0.328 295 Y C 0.552 176.553 175.900 0.169 0.000 1.162 295 Y CA -0.657 57.530 58.100 0.144 0.000 1.174 295 Y CB 1.532 40.141 38.460 0.248 0.000 1.228 295 Y HN 0.674 nan 8.280 nan 0.000 0.473 296 A N 2.057 125.085 122.820 0.348 0.000 2.324 296 A HA 0.599 4.919 4.320 0.000 0.000 0.330 296 A C -2.064 175.752 177.584 0.387 0.000 1.165 296 A CA -0.570 51.694 52.037 0.379 0.000 0.813 296 A CB 0.462 19.648 19.000 0.310 0.000 1.197 296 A HN 0.677 nan 8.150 nan 0.000 0.484 297 Y N 3.205 123.647 120.300 0.237 0.000 2.326 297 Y HA 0.586 5.136 4.550 0.000 0.000 0.331 297 Y C -1.121 174.943 175.900 0.272 0.000 0.962 297 Y CA -1.338 56.890 58.100 0.214 0.000 1.167 297 Y CB 1.295 39.880 38.460 0.208 0.000 1.148 297 Y HN 0.802 nan 8.280 nan 0.000 0.463 298 L N 3.022 124.125 121.223 -0.200 0.000 2.479 298 L HA 0.591 4.931 4.340 0.000 0.000 0.255 298 L C -1.268 175.484 176.870 -0.197 0.000 1.026 298 L CA -1.299 53.444 54.840 -0.160 0.000 0.842 298 L CB 1.266 43.172 42.059 -0.256 0.000 1.444 298 L HN 0.569 nan 8.230 nan 0.000 0.409 299 N N 0.500 119.120 118.700 -0.134 0.000 2.420 299 N HA 0.066 4.806 4.740 0.000 0.000 0.262 299 N C 0.047 175.486 175.510 -0.118 0.000 1.144 299 N CA 0.216 53.194 53.050 -0.121 0.000 0.952 299 N CB 0.195 38.642 38.487 -0.068 0.000 1.081 299 N HN 0.807 nan 8.380 nan 0.000 0.480 300 H N 3.215 122.191 119.070 -0.156 0.000 2.645 300 H HA 0.067 4.623 4.556 0.000 0.000 0.300 300 H C -0.367 174.910 175.328 -0.085 0.000 1.065 300 H CA -0.053 55.914 56.048 -0.136 0.000 1.173 300 H CB -0.148 29.491 29.762 -0.206 0.000 1.383 300 H HN 0.516 nan 8.280 nan 0.000 0.566 301 N N 1.575 120.291 118.700 0.027 0.000 2.439 301 N HA -0.015 4.725 4.740 0.000 0.000 0.243 301 N C 1.148 176.632 175.510 -0.044 0.000 1.088 301 N CA -0.149 52.910 53.050 0.014 0.000 0.940 301 N CB 0.325 38.818 38.487 0.011 0.000 1.180 301 N HN 0.364 nan 8.380 nan 0.000 0.505 302 L N 3.690 124.886 121.223 -0.044 0.000 2.191 302 L HA -0.135 4.205 4.340 0.000 0.000 0.212 302 L C 1.926 178.844 176.870 0.080 0.000 1.103 302 L CA 0.838 55.681 54.840 0.005 0.000 0.769 302 L CB -0.171 41.895 42.059 0.012 0.000 0.908 302 L HN 0.568 nan 8.230 nan 0.000 0.438 303 I N -0.182 120.403 120.570 0.025 0.000 2.142 303 I HA -0.260 3.910 4.170 0.000 0.000 0.240 303 I C 2.425 178.528 176.117 -0.023 0.000 1.078 303 I CA 1.382 62.690 61.300 0.014 0.000 1.343 303 I CB -0.412 37.587 38.000 -0.002 0.000 1.046 303 I HN 0.258 nan 8.210 nan 0.000 0.405 304 E N 1.195 121.364 120.200 -0.051 0.000 2.118 304 E HA -0.234 4.116 4.350 0.000 0.000 0.195 304 E C 2.314 178.814 176.600 -0.168 0.000 0.992 304 E CA 1.378 57.723 56.400 -0.091 0.000 0.804 304 E CB -0.209 29.446 29.700 -0.075 0.000 0.741 304 E HN 0.553 nan 8.360 nan 0.000 0.458 305 A N 0.828 123.518 122.820 -0.217 0.000 1.832 305 A HA -0.131 4.190 4.320 0.000 0.000 0.214 305 A C 1.853 179.177 177.584 -0.433 0.000 1.200 305 A CA 1.252 53.031 52.037 -0.430 0.000 0.610 305 A CB -0.691 17.956 19.000 -0.587 0.000 0.842 305 A HN 0.169 nan 8.150 nan 0.000 0.444 306 F N -0.433 119.430 119.950 -0.144 0.000 2.387 306 F HA 0.087 4.614 4.527 0.000 0.000 0.294 306 F C 2.507 178.248 175.800 -0.099 0.000 1.093 306 F CA 1.028 58.959 58.000 -0.114 0.000 1.420 306 F CB 0.101 39.044 39.000 -0.096 0.000 1.086 306 F HN 0.162 nan 8.300 nan 0.000 0.531 307 E N -0.015 120.224 120.200 0.066 0.000 2.102 307 E HA 0.092 4.442 4.350 0.000 0.000 0.190 307 E C 2.179 178.743 176.600 -0.060 0.000 0.971 307 E CA 0.813 57.215 56.400 0.003 0.000 0.821 307 E CB -0.073 29.624 29.700 -0.006 0.000 0.777 307 E HN 0.360 nan 8.360 nan 0.000 0.460 308 L N -1.119 120.049 121.223 -0.093 0.000 2.513 308 L HA 0.272 4.612 4.340 0.000 0.000 0.222 308 L C 1.381 178.173 176.870 -0.129 0.000 1.096 308 L CA 0.628 55.392 54.840 -0.127 0.000 0.857 308 L CB 0.419 42.406 42.059 -0.120 0.000 1.026 308 L HN 0.254 nan 8.230 nan 0.000 0.469 309 G N 0.032 108.724 108.800 -0.179 0.000 2.227 309 G HA2 -0.175 3.785 3.960 0.000 0.000 0.168 309 G HA3 -0.175 3.785 3.960 0.000 0.000 0.168 309 G C 0.458 175.106 174.900 -0.419 0.000 1.006 309 G CA -0.137 44.828 45.100 -0.225 0.000 0.684 309 G HN 0.289 nan 8.290 nan 0.000 0.489 310 A N 0.304 122.819 122.820 -0.509 0.000 3.091 310 A HA 0.877 5.197 4.320 0.000 0.000 0.264 310 A C 0.673 177.526 177.584 -1.220 0.000 1.673 310 A CA 1.243 52.739 52.037 -0.902 0.000 1.362 310 A CB -0.755 17.971 19.000 -0.456 0.000 1.137 310 A HN 2.073 nan 8.150 nan 0.000 0.617 311 A N -0.030 122.075 122.820 -1.192 0.000 2.574 311 A HA 0.838 5.158 4.320 0.000 0.000 0.297 311 A C -0.094 177.269 177.584 -0.368 0.000 1.062 311 A CA 0.048 51.657 52.037 -0.713 0.000 0.686 311 A CB 1.064 19.673 19.000 -0.651 0.000 1.285 311 A HN 1.476 nan 8.150 nan 0.000 0.403 312 G N -0.309 108.509 108.800 0.031 0.000 2.733 312 G HA2 0.690 4.650 3.960 0.000 0.000 0.288 312 G HA3 0.690 4.650 3.960 0.000 0.000 0.288 312 G C -1.369 173.635 174.900 0.174 0.000 1.373 312 G CA -0.526 44.643 45.100 0.115 0.000 0.895 312 G HN 0.838 nan 8.290 nan 0.000 0.479 313 H N -1.156 118.000 119.070 0.143 0.000 2.622 313 H HA 0.563 5.119 4.556 0.000 0.000 0.363 313 H C -0.696 174.690 175.328 0.097 0.000 1.151 313 H CA -0.752 55.374 56.048 0.129 0.000 1.184 313 H CB 2.734 32.549 29.762 0.089 0.000 1.643 313 H HN 0.181 nan 8.280 nan 0.000 0.531 314 I N 2.038 122.764 120.570 0.260 0.000 2.439 314 I HA 0.123 4.293 4.170 0.000 0.000 0.285 314 I C -0.468 175.714 176.117 0.108 0.000 1.021 314 I CA -0.706 60.667 61.300 0.123 0.000 1.091 314 I CB 1.666 39.736 38.000 0.116 0.000 1.242 314 I HN 0.214 nan 8.210 nan 0.000 0.439 315 K N 6.393 126.817 120.400 0.040 0.000 2.262 315 K HA 0.549 4.869 4.320 0.000 0.000 0.282 315 K C -0.989 175.592 176.600 -0.031 0.000 1.066 315 K CA -0.341 55.968 56.287 0.035 0.000 0.901 315 K CB 1.165 33.686 32.500 0.034 0.000 1.089 315 K HN 0.436 nan 8.250 nan 0.000 0.476 316 V N 4.915 124.824 119.914 -0.008 0.000 2.448 316 V HA 0.427 4.547 4.120 0.000 0.000 0.295 316 V C 0.010 176.116 176.094 0.020 0.000 1.025 316 V CA -0.884 61.355 62.300 -0.101 0.000 0.859 316 V CB 1.658 33.333 31.823 -0.247 0.000 0.988 316 V HN 0.867 nan 8.190 nan 0.000 0.431 317 E N 2.570 122.773 120.200 0.006 0.000 2.283 317 E HA 0.762 5.113 4.350 0.000 0.000 0.271 317 E C 0.428 177.067 176.600 0.065 0.000 1.031 317 E CA 0.195 56.621 56.400 0.045 0.000 0.868 317 E CB 2.237 31.957 29.700 0.034 0.000 1.094 317 E HN 0.999 nan 8.360 nan 0.000 0.401 318 G N 1.391 110.242 108.800 0.085 0.000 2.302 318 G HA2 -0.072 3.888 3.960 0.000 0.000 0.276 318 G HA3 -0.072 3.888 3.960 0.000 0.000 0.276 318 G C -1.274 173.700 174.900 0.124 0.000 1.316 318 G CA -0.858 44.298 45.100 0.092 0.000 0.988 318 G HN 0.354 nan 8.290 nan 0.000 0.479 319 K N 0.357 120.829 120.400 0.120 0.000 2.185 319 K HA 0.319 4.639 4.320 0.000 0.000 0.269 319 K C -0.128 176.582 176.600 0.184 0.000 0.987 319 K CA -0.810 55.564 56.287 0.145 0.000 0.865 319 K CB 1.032 33.590 32.500 0.097 0.000 1.090 319 K HN 0.602 nan 8.250 nan 0.000 0.450 320 W N 4.791 126.122 121.300 0.052 0.000 2.231 320 W HA -0.033 4.627 4.660 0.000 0.000 0.341 320 W C -0.344 176.207 176.519 0.053 0.000 1.298 320 W CA 0.397 57.775 57.345 0.056 0.000 1.266 320 W CB 0.574 30.059 29.460 0.042 0.000 1.172 320 W HN 0.560 nan 8.180 nan 0.000 0.568 321 N N 4.383 122.631 118.700 -0.752 0.000 2.518 321 N HA 0.035 4.775 4.740 0.000 0.000 0.254 321 N C 0.129 175.303 175.510 -0.561 0.000 0.979 321 N CA -0.155 52.609 53.050 -0.476 0.000 0.930 321 N CB 0.836 39.115 38.487 -0.347 0.000 1.152 321 N HN 0.324 nan 8.380 nan 0.000 0.505 322 D N 1.503 121.807 120.400 -0.160 0.000 2.269 322 D HA -0.113 4.527 4.640 0.000 0.000 0.208 322 D C 1.019 177.320 176.300 0.002 0.000 0.963 322 D CA 0.744 54.770 54.000 0.043 0.000 0.864 322 D CB 0.342 41.228 40.800 0.145 0.000 0.936 322 D HN 0.642 nan 8.370 nan 0.000 0.505 323 D N -0.593 119.780 120.400 -0.046 0.000 2.144 323 D HA -0.063 4.577 4.640 0.000 0.000 0.200 323 D C 2.030 178.306 176.300 -0.040 0.000 0.978 323 D CA 0.705 54.688 54.000 -0.029 0.000 0.833 323 D CB 0.052 40.833 40.800 -0.032 0.000 0.961 323 D HN 0.175 nan 8.370 nan 0.000 0.470 324 L N -1.056 120.110 121.223 -0.095 0.000 2.095 324 L HA 0.137 4.477 4.340 0.000 0.000 0.204 324 L C 1.190 178.042 176.870 -0.030 0.000 1.080 324 L CA 0.442 55.236 54.840 -0.077 0.000 0.759 324 L CB -0.039 41.943 42.059 -0.127 0.000 0.914 324 L HN 0.129 nan 8.230 nan 0.000 0.439 325 M N -0.554 119.026 119.600 -0.034 0.000 2.371 325 M HA 0.353 4.833 4.480 0.000 0.000 0.287 325 M C -1.665 174.794 176.300 0.266 0.000 1.149 325 M CA -0.528 54.846 55.300 0.124 0.000 0.929 325 M CB 2.490 35.214 32.600 0.207 0.000 1.683 325 M HN -0.216 nan 8.290 nan 0.000 0.470 326 K N 2.769 123.306 120.400 0.228 0.000 2.535 326 K HA 0.294 4.614 4.320 0.000 0.000 0.251 326 K C -1.603 175.084 176.600 0.146 0.000 0.942 326 K CA -0.528 55.894 56.287 0.226 0.000 0.798 326 K CB 2.477 35.071 32.500 0.157 0.000 1.267 326 K HN 0.807 nan 8.250 nan 0.000 0.434 327 Q N 5.698 125.566 119.800 0.114 0.000 2.344 327 Q HA 0.112 4.452 4.340 0.000 0.000 0.253 327 Q C 0.668 176.696 176.000 0.046 0.000 1.050 327 Q CA -0.345 55.491 55.803 0.056 0.000 0.912 327 Q CB 0.583 29.328 28.738 0.011 0.000 1.258 327 Q HN 0.614 nan 8.270 nan 0.000 0.443 328 I N 1.758 122.353 120.570 0.043 0.000 2.277 328 I HA -0.079 4.091 4.170 0.000 0.000 0.243 328 I C 0.357 176.487 176.117 0.021 0.000 1.094 328 I CA 0.948 62.268 61.300 0.034 0.000 1.393 328 I CB -0.285 37.735 38.000 0.033 0.000 1.078 328 I HN 0.213 nan 8.210 nan 0.000 0.417 329 K N 0.813 121.222 120.400 0.017 0.000 2.579 329 K HA 0.715 5.035 4.320 0.000 0.000 0.250 329 K C -0.193 176.409 176.600 0.003 0.000 0.952 329 K CA -0.567 55.726 56.287 0.009 0.000 0.857 329 K CB 1.772 34.277 32.500 0.008 0.000 1.123 329 K HN 0.295 nan 8.250 nan 0.000 0.433 330 A N 3.670 126.488 122.820 -0.003 0.000 2.448 330 A HA 0.441 4.761 4.320 0.000 0.000 0.239 330 A C -1.905 175.674 177.584 -0.009 0.000 1.080 330 A CA -0.717 51.314 52.037 -0.010 0.000 0.779 330 A CB -0.660 18.330 19.000 -0.017 0.000 1.026 330 A HN 0.593 nan 8.150 nan 0.000 0.499 331 P HA 0.425 nan 4.420 nan 0.000 0.264 331 P C -0.414 176.880 177.300 -0.010 0.000 1.193 331 P CA 0.826 63.920 63.100 -0.011 0.000 0.763 331 P CB 0.736 32.428 31.700 -0.015 0.000 0.810 332 A N 3.607 126.422 122.820 -0.008 0.000 2.586 332 A HA 0.613 4.933 4.320 0.000 0.000 0.291 332 A C -2.799 174.781 177.584 -0.006 0.000 1.062 332 A CA -1.115 50.918 52.037 -0.007 0.000 0.666 332 A CB -0.513 18.484 19.000 -0.006 0.000 1.281 332 A HN 0.365 nan 8.150 nan 0.000 0.421 333 P HA 0.315 nan 4.420 nan 0.000 0.265 333 P C -0.537 176.761 177.300 -0.004 0.000 1.187 333 P CA 0.143 63.240 63.100 -0.005 0.000 0.766 333 P CB 0.124 31.821 31.700 -0.005 0.000 0.820 334 I N 4.604 125.171 120.570 -0.004 0.000 2.587 334 I HA 0.039 4.210 4.170 0.000 0.000 0.284 334 I C -1.528 174.588 176.117 -0.002 0.000 1.134 334 I CA -1.463 59.835 61.300 -0.003 0.000 1.410 334 I CB -0.178 37.820 38.000 -0.003 0.000 1.392 334 I HN 0.300 nan 8.210 nan 0.000 0.545 335 P HA 0.175 nan 4.420 nan 0.000 0.267 335 P C -0.580 176.720 177.300 -0.001 0.000 1.200 335 P CA -0.082 63.018 63.100 -0.001 0.000 0.772 335 P CB 0.598 32.298 31.700 0.000 0.000 0.855 336 R N 0.000 120.499 120.500 -0.001 0.000 2.786 336 R HA 0.000 4.340 4.340 0.000 0.000 0.208 336 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 336 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 336 R HN 0.000 nan 8.270 nan 0.000 0.535