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 1nul_1_B DATA FIRST_RESID 3 DATA SEQUENCE EKYIVTWDML QIHARKLASR LMPSEQWKGI IAVSRGGLVP GALLARELGI DATA SEQUENCE RHVDTVCIXX XXXXXXXXXX VLKRAEGDGE GFIVIDDLVD TXXTAVAIRE DATA SEQUENCE MYPKAHFVTI FAKPAGRPLV DDYVVDIPQD TWIEQPWDMG VVFVPPISGR 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.554 176.600 -0.076 0.000 1.382 3 E CA 0.000 56.404 56.400 0.006 0.000 0.976 3 E CB 0.000 29.766 29.700 0.110 0.000 0.812 4 K N 0.425 120.632 120.400 -0.322 0.000 2.412 4 K HA 0.362 4.683 4.320 0.001 0.000 0.281 4 K C -0.924 175.477 176.600 -0.332 0.000 1.027 4 K CA -0.282 55.613 56.287 -0.653 0.000 0.989 4 K CB 0.303 32.235 32.500 -0.947 0.000 0.935 4 K HN 0.403 nan 8.250 nan 0.000 0.475 5 Y N 6.184 126.244 120.300 -0.399 0.000 2.594 5 Y HA 0.158 4.709 4.550 0.001 0.000 0.342 5 Y C -0.537 175.161 175.900 -0.337 0.000 1.010 5 Y CA -0.950 56.979 58.100 -0.286 0.000 1.270 5 Y CB 0.216 38.537 38.460 -0.231 0.000 1.125 5 Y HN 0.319 nan 8.280 nan 0.000 0.513 6 I N 7.308 127.537 120.570 -0.567 0.000 2.395 6 I HA 0.186 4.357 4.170 0.001 0.000 0.289 6 I C -0.358 175.406 176.117 -0.588 0.000 1.023 6 I CA -0.806 60.186 61.300 -0.514 0.000 1.350 6 I CB 0.973 38.742 38.000 -0.385 0.000 1.409 6 I HN 0.255 nan 8.210 nan 0.000 0.507 7 V N 5.985 125.605 119.914 -0.489 0.000 2.357 7 V HA 0.331 4.452 4.120 0.001 0.000 0.284 7 V C 0.603 176.484 176.094 -0.355 0.000 1.018 7 V CA -0.644 61.436 62.300 -0.367 0.000 0.841 7 V CB 1.415 33.083 31.823 -0.258 0.000 0.991 7 V HN 0.922 nan 8.190 nan 0.000 0.437 8 T N 0.069 114.471 114.554 -0.254 0.000 2.874 8 T HA 0.261 4.612 4.350 0.001 0.000 0.281 8 T C 0.813 175.429 174.700 -0.140 0.000 0.994 8 T CA -0.375 61.591 62.100 -0.223 0.000 1.015 8 T CB 0.978 69.784 68.868 -0.103 0.000 1.028 8 T HN 0.544 nan 8.240 nan 0.000 0.523 9 W N 0.337 121.618 121.300 -0.031 0.000 2.338 9 W HA -0.071 4.591 4.660 0.004 0.000 0.304 9 W C 2.048 178.566 176.519 -0.002 0.000 1.212 9 W CA 0.919 58.271 57.345 0.012 0.000 1.264 9 W CB -0.361 29.115 29.460 0.027 0.000 1.142 9 W HN 0.711 nan 8.180 nan 0.000 0.512 10 D N -0.387 120.136 120.400 0.205 0.000 2.123 10 D HA -0.186 4.455 4.640 0.001 0.000 0.196 10 D C 2.116 178.419 176.300 0.005 0.000 0.992 10 D CA 1.469 55.522 54.000 0.087 0.000 0.833 10 D CB -0.479 40.348 40.800 0.045 0.000 0.954 10 D HN 0.069 nan 8.370 nan 0.000 0.455 11 M N 0.041 119.616 119.600 -0.041 0.000 2.156 11 M HA -0.038 4.443 4.480 0.001 0.000 0.264 11 M C 2.262 178.438 176.300 -0.207 0.000 1.067 11 M CA 0.573 55.773 55.300 -0.167 0.000 1.131 11 M CB -1.096 31.427 32.600 -0.129 0.000 1.368 11 M HN 0.050 nan 8.290 nan 0.000 0.416 12 L N 0.758 121.987 121.223 0.010 0.000 2.046 12 L HA -0.202 4.139 4.340 0.001 0.000 0.208 12 L C 2.508 179.434 176.870 0.093 0.000 1.077 12 L CA 1.975 56.891 54.840 0.126 0.000 0.747 12 L CB -0.917 41.261 42.059 0.199 0.000 0.896 12 L HN 0.412 nan 8.230 nan 0.000 0.432 13 Q N -0.603 119.256 119.800 0.097 0.000 2.084 13 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 13 Q C 2.246 178.255 176.000 0.016 0.000 0.978 13 Q CA 2.230 58.082 55.803 0.082 0.000 0.844 13 Q CB -0.193 28.600 28.738 0.092 0.000 0.898 13 Q HN 0.670 nan 8.270 nan 0.000 0.426 14 I N 0.113 120.642 120.570 -0.067 0.000 2.286 14 I HA -0.294 3.876 4.170 0.001 0.000 0.248 14 I C 2.069 178.150 176.117 -0.059 0.000 1.115 14 I CA 0.927 62.167 61.300 -0.099 0.000 1.392 14 I CB -0.390 37.502 38.000 -0.181 0.000 1.065 14 I HN 0.323 nan 8.210 nan 0.000 0.418 15 H N 0.704 119.776 119.070 0.003 0.000 2.357 15 H HA 0.019 4.576 4.556 0.001 0.000 0.301 15 H C 2.375 177.677 175.328 -0.043 0.000 1.082 15 H CA 1.369 57.390 56.048 -0.045 0.000 1.342 15 H CB -0.422 29.263 29.762 -0.129 0.000 1.389 15 H HN 0.321 nan 8.280 nan 0.000 0.511 16 A N 1.304 124.185 122.820 0.100 0.000 1.933 16 A HA -0.173 4.148 4.320 0.001 0.000 0.218 16 A C 2.483 180.094 177.584 0.046 0.000 1.175 16 A CA 1.343 53.417 52.037 0.063 0.000 0.628 16 A CB -0.349 18.697 19.000 0.077 0.000 0.814 16 A HN 0.305 nan 8.150 nan 0.000 0.444 17 R N -0.602 119.925 120.500 0.045 0.000 2.115 17 R HA -0.070 4.271 4.340 0.001 0.000 0.230 17 R C 2.608 178.929 176.300 0.034 0.000 1.111 17 R CA 1.572 57.693 56.100 0.035 0.000 0.976 17 R CB -0.333 29.984 30.300 0.027 0.000 0.870 17 R HN 0.545 nan 8.270 nan 0.000 0.445 18 K N 1.003 121.429 120.400 0.043 0.000 2.057 18 K HA -0.097 4.224 4.320 0.001 0.000 0.207 18 K C 1.892 178.506 176.600 0.023 0.000 1.049 18 K CA 1.431 57.741 56.287 0.037 0.000 0.931 18 K CB -0.846 31.688 32.500 0.056 0.000 0.714 18 K HN 0.072 nan 8.250 nan 0.000 0.440 19 L N 0.319 121.553 121.223 0.018 0.000 2.093 19 L HA 0.114 4.455 4.340 0.001 0.000 0.208 19 L C 2.777 179.660 176.870 0.022 0.000 1.085 19 L CA 1.998 56.843 54.840 0.007 0.000 0.755 19 L CB -0.637 41.417 42.059 -0.007 0.000 0.904 19 L HN 0.412 nan 8.230 nan 0.000 0.435 20 A N -0.827 122.008 122.820 0.025 0.000 1.877 20 A HA -0.230 4.091 4.320 0.001 0.000 0.216 20 A C 2.429 180.044 177.584 0.052 0.000 1.186 20 A CA 2.130 54.187 52.037 0.032 0.000 0.620 20 A CB -1.164 17.854 19.000 0.031 0.000 0.822 20 A HN 0.633 nan 8.150 nan 0.000 0.443 21 S N -0.610 115.116 115.700 0.043 0.000 2.442 21 S HA -0.145 4.326 4.470 0.001 0.000 0.236 21 S C 1.898 176.529 174.600 0.052 0.000 1.007 21 S CA 1.245 59.471 58.200 0.044 0.000 0.965 21 S CB -0.360 62.859 63.200 0.032 0.000 0.773 21 S HN 0.585 nan 8.310 nan 0.000 0.504 22 R N 0.388 120.919 120.500 0.053 0.000 2.200 22 R HA 0.299 4.640 4.340 0.001 0.000 0.208 22 R C 1.426 177.790 176.300 0.108 0.000 1.033 22 R CA 0.496 56.633 56.100 0.062 0.000 1.000 22 R CB -0.168 30.159 30.300 0.045 0.000 0.906 22 R HN 0.436 nan 8.270 nan 0.000 0.462 23 L N 0.582 121.886 121.223 0.136 0.000 2.592 23 L HA 0.150 4.490 4.340 0.001 0.000 0.227 23 L C 0.333 177.406 176.870 0.339 0.000 1.127 23 L CA -0.270 54.726 54.840 0.261 0.000 0.884 23 L CB 0.091 42.245 42.059 0.159 0.000 1.065 23 L HN 0.094 nan 8.230 nan 0.000 0.457 24 M N 0.808 120.514 119.600 0.177 0.000 2.243 24 M HA 0.227 4.708 4.480 0.001 0.000 0.341 24 M C -2.074 174.259 176.300 0.054 0.000 1.130 24 M CA -1.565 53.807 55.300 0.119 0.000 1.162 24 M CB -0.251 32.389 32.600 0.067 0.000 1.497 24 M HN -0.247 nan 8.290 nan 0.000 0.456 25 P HA 0.156 nan 4.420 nan 0.000 0.279 25 P C 0.531 177.838 177.300 0.011 0.000 1.239 25 P CA -0.145 62.949 63.100 -0.010 0.000 0.789 25 P CB 0.710 32.370 31.700 -0.066 0.000 0.933 26 S N 1.809 117.562 115.700 0.087 0.000 2.382 26 S HA -0.187 4.284 4.470 0.001 0.000 0.228 26 S C 1.424 176.072 174.600 0.079 0.000 1.027 26 S CA 1.527 59.848 58.200 0.203 0.000 0.991 26 S CB -0.615 62.675 63.200 0.149 0.000 0.823 26 S HN 0.409 nan 8.310 nan 0.000 0.469 27 E N 1.442 121.622 120.200 -0.032 0.000 2.233 27 E HA -0.233 4.118 4.350 0.001 0.000 0.199 27 E C 2.106 178.586 176.600 -0.200 0.000 1.004 27 E CA 1.581 57.930 56.400 -0.086 0.000 0.819 27 E CB -0.346 29.306 29.700 -0.081 0.000 0.738 27 E HN 0.889 nan 8.360 nan 0.000 0.478 28 Q N -0.723 118.836 119.800 -0.402 0.000 2.500 28 Q HA -0.110 4.230 4.340 0.001 0.000 0.213 28 Q C -0.221 175.337 176.000 -0.737 0.000 0.974 28 Q CA 0.436 55.851 55.803 -0.647 0.000 0.918 28 Q CB -0.134 28.061 28.738 -0.905 0.000 0.980 28 Q HN 0.279 nan 8.270 nan 0.000 0.505 29 W N 0.682 121.912 121.300 -0.117 0.000 2.551 29 W HA 0.420 5.079 4.660 -0.002 0.000 0.330 29 W C 0.808 177.181 176.519 -0.244 0.000 1.063 29 W CA -1.126 56.117 57.345 -0.169 0.000 1.222 29 W CB 1.414 30.803 29.460 -0.118 0.000 1.349 29 W HN -0.229 nan 8.180 nan 0.000 0.536 30 K N 1.513 121.808 120.400 -0.175 0.000 2.166 30 K HA 0.336 4.657 4.320 0.001 0.000 0.201 30 K C 0.814 177.101 176.600 -0.522 0.000 1.052 30 K CA 0.616 56.631 56.287 -0.454 0.000 0.969 30 K CB 0.387 32.411 32.500 -0.793 0.000 0.761 30 K HN 0.642 nan 8.250 nan 0.000 0.459 31 G N 0.167 108.626 108.800 -0.567 0.000 2.430 31 G HA2 0.441 4.402 3.960 0.001 0.000 0.300 31 G HA3 0.441 4.402 3.960 0.001 0.000 0.300 31 G C -1.839 173.165 174.900 0.174 0.000 1.330 31 G CA -0.904 44.129 45.100 -0.110 0.000 0.813 31 G HN -0.029 nan 8.290 nan 0.000 0.487 32 I N 0.189 120.931 120.570 0.285 0.000 2.545 32 I HA 0.501 4.672 4.170 0.001 0.000 0.292 32 I C -0.682 175.517 176.117 0.137 0.000 1.040 32 I CA -0.815 60.583 61.300 0.163 0.000 1.068 32 I CB 2.373 40.399 38.000 0.042 0.000 1.251 32 I HN 0.239 nan 8.210 nan 0.000 0.424 33 I N 5.103 125.672 120.570 -0.002 0.000 2.382 33 I HA 0.465 4.635 4.170 0.001 0.000 0.285 33 I C 0.146 176.197 176.117 -0.110 0.000 1.007 33 I CA -0.430 60.783 61.300 -0.145 0.000 1.142 33 I CB 1.652 39.390 38.000 -0.436 0.000 1.289 33 I HN 0.589 nan 8.210 nan 0.000 0.453 34 A N 6.623 129.403 122.820 -0.067 0.000 2.301 34 A HA 0.604 4.925 4.320 0.001 0.000 0.298 34 A C -0.183 177.373 177.584 -0.046 0.000 1.185 34 A CA -0.430 51.582 52.037 -0.042 0.000 0.830 34 A CB 0.711 19.692 19.000 -0.031 0.000 1.112 34 A HN 0.469 nan 8.150 nan 0.000 0.508 35 V N 2.922 122.824 119.914 -0.020 0.000 2.455 35 V HA 0.212 4.333 4.120 0.001 0.000 0.273 35 V C 1.029 177.115 176.094 -0.012 0.000 1.045 35 V CA -0.009 62.287 62.300 -0.007 0.000 0.976 35 V CB 1.058 32.902 31.823 0.036 0.000 0.993 35 V HN 0.918 nan 8.190 nan 0.000 0.475 36 S N 4.667 120.355 115.700 -0.020 0.000 2.545 36 S HA 0.330 4.801 4.470 0.001 0.000 0.275 36 S C 1.054 175.643 174.600 -0.019 0.000 1.299 36 S CA -0.454 57.726 58.200 -0.035 0.000 1.048 36 S CB 0.485 63.667 63.200 -0.031 0.000 0.938 36 S HN 0.728 nan 8.310 nan 0.000 0.496 37 R N 3.065 123.542 120.500 -0.039 0.000 2.282 37 R HA 0.166 4.506 4.340 0.001 0.000 0.195 37 R C 2.382 178.560 176.300 -0.204 0.000 0.909 37 R CA 0.557 56.586 56.100 -0.117 0.000 1.039 37 R CB -0.415 29.805 30.300 -0.132 0.000 1.015 37 R HN 0.760 nan 8.270 nan 0.000 0.513 38 G N 0.856 109.602 108.800 -0.091 0.000 2.505 38 G HA2 -0.272 3.689 3.960 0.001 0.000 0.220 38 G HA3 -0.272 3.689 3.960 0.001 0.000 0.220 38 G C 1.326 176.180 174.900 -0.078 0.000 1.145 38 G CA 1.084 46.159 45.100 -0.041 0.000 0.761 38 G HN 0.444 nan 8.290 nan 0.000 0.571 39 G N 0.061 108.844 108.800 -0.028 0.000 2.920 39 G HA2 0.162 4.123 3.960 0.001 0.000 0.208 39 G HA3 0.162 4.123 3.960 0.001 0.000 0.208 39 G C 1.643 176.511 174.900 -0.053 0.000 1.159 39 G CA 0.148 45.248 45.100 0.000 0.000 0.784 39 G HN 0.428 nan 8.290 nan 0.000 0.535 40 L N 0.099 121.241 121.223 -0.135 0.000 1.994 40 L HA -0.111 4.230 4.340 0.001 0.000 0.208 40 L C 2.875 179.692 176.870 -0.087 0.000 1.071 40 L CA 0.780 55.547 54.840 -0.121 0.000 0.745 40 L CB -0.598 41.365 42.059 -0.160 0.000 0.892 40 L HN 0.090 nan 8.230 nan 0.000 0.431 41 V N -0.306 119.526 119.914 -0.136 0.000 2.323 41 V HA -0.119 4.002 4.120 0.001 0.000 0.244 41 V C -0.218 175.941 176.094 0.107 0.000 1.041 41 V CA 1.750 64.070 62.300 0.033 0.000 1.025 41 V CB -1.414 30.515 31.823 0.177 0.000 0.656 41 V HN 0.297 nan 8.190 nan 0.000 0.451 42 P HA -0.099 nan 4.420 nan 0.000 0.218 42 P C 1.708 179.046 177.300 0.063 0.000 1.149 42 P CA 1.745 64.917 63.100 0.121 0.000 0.817 42 P CB -0.269 31.506 31.700 0.126 0.000 0.785 43 G N 0.211 109.032 108.800 0.034 0.000 2.421 43 G HA2 -0.249 3.711 3.960 0.001 0.000 0.216 43 G HA3 -0.249 3.711 3.960 0.001 0.000 0.216 43 G C 1.653 176.564 174.900 0.018 0.000 1.171 43 G CA 0.908 46.017 45.100 0.015 0.000 0.775 43 G HN 0.299 nan 8.290 nan 0.000 0.543 44 A N 0.539 123.373 122.820 0.022 0.000 1.933 44 A HA 0.085 4.405 4.320 0.001 0.000 0.218 44 A C 2.442 180.045 177.584 0.032 0.000 1.175 44 A CA 1.288 53.339 52.037 0.022 0.000 0.628 44 A CB -0.369 18.642 19.000 0.019 0.000 0.814 44 A HN 0.365 nan 8.150 nan 0.000 0.444 45 L N -0.787 120.467 121.223 0.052 0.000 2.056 45 L HA -0.152 4.189 4.340 0.001 0.000 0.207 45 L C 2.571 179.463 176.870 0.036 0.000 1.078 45 L CA 0.954 55.827 54.840 0.055 0.000 0.749 45 L CB -0.559 41.552 42.059 0.086 0.000 0.901 45 L HN 0.360 nan 8.230 nan 0.000 0.433 46 L N -0.311 120.928 121.223 0.026 0.000 2.046 46 L HA -0.195 4.145 4.340 0.001 0.000 0.208 46 L C 2.919 179.793 176.870 0.007 0.000 1.077 46 L CA 1.139 55.982 54.840 0.006 0.000 0.747 46 L CB -0.687 41.358 42.059 -0.023 0.000 0.896 46 L HN 0.267 nan 8.230 nan 0.000 0.432 47 A N -0.110 122.718 122.820 0.013 0.000 1.908 47 A HA -0.259 4.062 4.320 0.001 0.000 0.218 47 A C 2.463 180.061 177.584 0.025 0.000 1.181 47 A CA 1.719 53.769 52.037 0.022 0.000 0.627 47 A CB -0.568 18.447 19.000 0.024 0.000 0.818 47 A HN 0.274 nan 8.150 nan 0.000 0.445 48 R N -0.313 120.201 120.500 0.023 0.000 2.066 48 R HA -0.104 4.237 4.340 0.001 0.000 0.232 48 R C 1.771 178.086 176.300 0.024 0.000 1.131 48 R CA 1.695 57.808 56.100 0.021 0.000 0.955 48 R CB -0.449 29.862 30.300 0.018 0.000 0.851 48 R HN 0.508 nan 8.270 nan 0.000 0.432 49 E N 0.722 120.938 120.200 0.026 0.000 2.150 49 E HA -0.115 4.236 4.350 0.001 0.000 0.193 49 E C 1.901 178.522 176.600 0.036 0.000 0.985 49 E CA 0.886 57.304 56.400 0.029 0.000 0.814 49 E CB -0.046 29.672 29.700 0.029 0.000 0.752 49 E HN 0.388 nan 8.360 nan 0.000 0.466 50 L N -0.509 120.738 121.223 0.040 0.000 2.607 50 L HA 0.235 4.576 4.340 0.001 0.000 0.228 50 L C 1.097 178.003 176.870 0.060 0.000 1.123 50 L CA 0.210 55.087 54.840 0.061 0.000 0.890 50 L CB 0.004 42.105 42.059 0.070 0.000 1.103 50 L HN 0.127 nan 8.230 nan 0.000 0.468 51 G N 1.605 110.432 108.800 0.044 0.000 2.249 51 G HA2 -0.299 3.662 3.960 0.001 0.000 0.273 51 G HA3 -0.299 3.662 3.960 0.001 0.000 0.273 51 G C 0.154 175.084 174.900 0.049 0.000 1.036 51 G CA 0.052 45.176 45.100 0.041 0.000 0.824 51 G HN 0.353 nan 8.290 nan 0.000 0.504 52 I N -0.301 120.301 120.570 0.054 0.000 2.325 52 I HA 0.283 4.454 4.170 0.001 0.000 0.291 52 I C 1.629 177.787 176.117 0.068 0.000 1.019 52 I CA -0.636 60.704 61.300 0.067 0.000 1.302 52 I CB 1.076 39.117 38.000 0.067 0.000 1.401 52 I HN 0.102 nan 8.210 nan 0.000 0.485 53 R N 2.591 123.139 120.500 0.079 0.000 2.223 53 R HA 0.029 4.369 4.340 0.001 0.000 0.198 53 R C 0.500 176.854 176.300 0.091 0.000 0.984 53 R CA 0.107 56.247 56.100 0.066 0.000 1.018 53 R CB 0.050 30.379 30.300 0.049 0.000 0.945 53 R HN 0.543 nan 8.270 nan 0.000 0.479 54 H N 1.159 120.257 119.070 0.046 0.000 2.969 54 H HA 0.224 4.780 4.556 0.000 0.000 0.269 54 H C -1.157 174.229 175.328 0.097 0.000 1.223 54 H CA -0.371 55.722 56.048 0.076 0.000 1.400 54 H CB 0.252 30.071 29.762 0.096 0.000 1.500 54 H HN -0.205 nan 8.280 nan 0.000 0.486 55 V N 5.455 125.437 119.914 0.114 0.000 2.487 55 V HA 0.218 4.339 4.120 0.001 0.000 0.298 55 V C -0.140 175.985 176.094 0.051 0.000 1.028 55 V CA -0.732 61.639 62.300 0.118 0.000 0.860 55 V CB 1.618 33.469 31.823 0.047 0.000 0.991 55 V HN 0.777 nan 8.190 nan 0.000 0.427 56 D N 2.013 122.462 120.400 0.081 0.000 2.585 56 D HA 0.798 5.439 4.640 0.001 0.000 0.254 56 D C -0.383 175.895 176.300 -0.035 0.000 1.067 56 D CA -0.015 53.988 54.000 0.006 0.000 1.090 56 D CB 2.729 43.542 40.800 0.022 0.000 1.408 56 D HN 0.711 nan 8.370 nan 0.000 0.554 57 T N -2.689 111.836 114.554 -0.048 0.000 2.883 57 T HA 0.625 4.976 4.350 0.001 0.000 0.296 57 T C -1.183 173.493 174.700 -0.041 0.000 1.117 57 T CA -0.854 61.215 62.100 -0.052 0.000 1.006 57 T CB 1.383 70.229 68.868 -0.036 0.000 1.191 57 T HN 0.159 nan 8.240 nan 0.000 0.508 58 V N 0.878 120.774 119.914 -0.030 0.000 2.525 58 V HA 0.574 4.695 4.120 0.001 0.000 0.299 58 V C -1.178 174.921 176.094 0.008 0.000 1.034 58 V CA -0.695 61.616 62.300 0.018 0.000 0.863 58 V CB 0.609 32.479 31.823 0.080 0.000 0.999 58 V HN 1.266 nan 8.190 nan 0.000 0.423 59 C N 8.469 127.774 119.300 0.009 0.000 2.258 59 C HA 0.685 5.146 4.460 0.001 0.000 0.321 59 C C 0.202 175.195 174.990 0.006 0.000 1.168 59 C CA -0.914 58.106 59.018 0.003 0.000 1.531 59 C CB -1.335 26.404 27.740 -0.002 0.000 2.095 59 C HN 0.820 nan 8.230 nan 0.000 0.449 74 L N 0.556 121.776 121.223 -0.004 0.000 2.093 74 L HA 0.203 4.544 4.340 0.001 0.000 0.208 74 L C 1.133 178.001 176.870 -0.003 0.000 1.085 74 L CA 1.519 56.357 54.840 -0.003 0.000 0.755 74 L CB 0.017 42.075 42.059 -0.002 0.000 0.904 74 L HN 0.555 nan 8.230 nan 0.000 0.435 75 K N 0.410 120.809 120.400 -0.001 0.000 2.572 75 K HA 0.406 4.726 4.320 0.001 0.000 0.263 75 K C -1.677 174.929 176.600 0.011 0.000 0.932 75 K CA -0.557 55.731 56.287 0.001 0.000 0.838 75 K CB 2.592 35.091 32.500 -0.001 0.000 1.366 75 K HN 0.162 nan 8.250 nan 0.000 0.425 76 R N 1.099 121.610 120.500 0.018 0.000 2.626 76 R HA 0.704 5.044 4.340 0.001 0.000 0.274 76 R C -1.062 175.279 176.300 0.068 0.000 1.031 76 R CA -0.899 55.234 56.100 0.056 0.000 0.898 76 R CB 1.526 31.851 30.300 0.040 0.000 1.222 76 R HN 0.487 nan 8.270 nan 0.000 0.455 77 A N 2.344 125.227 122.820 0.105 0.000 2.462 77 A HA 0.189 4.510 4.320 0.001 0.000 0.243 77 A C -0.043 177.606 177.584 0.109 0.000 1.076 77 A CA -0.302 51.759 52.037 0.040 0.000 0.773 77 A CB 0.146 19.073 19.000 -0.121 0.000 1.010 77 A HN 0.847 nan 8.150 nan 0.000 0.493 78 E N 0.195 120.418 120.200 0.039 0.000 2.428 78 E HA 0.387 4.738 4.350 0.001 0.000 0.257 78 E C 1.006 177.641 176.600 0.059 0.000 1.197 78 E CA 1.076 57.501 56.400 0.042 0.000 0.974 78 E CB 0.281 30.004 29.700 0.037 0.000 0.976 78 E HN 1.409 nan 8.360 nan 0.000 0.463 79 G N 1.239 110.070 108.800 0.052 0.000 2.741 79 G HA2 -0.240 3.721 3.960 0.001 0.000 0.222 79 G HA3 -0.240 3.721 3.960 0.001 0.000 0.222 79 G C -0.310 174.648 174.900 0.096 0.000 1.364 79 G CA 0.037 45.182 45.100 0.074 0.000 0.866 79 G HN 0.718 nan 8.290 nan 0.000 0.555 80 D N -0.965 119.516 120.400 0.135 0.000 2.462 80 D HA 0.458 5.099 4.640 0.001 0.000 0.221 80 D C 1.635 178.099 176.300 0.272 0.000 1.173 80 D CA 0.910 54.993 54.000 0.139 0.000 0.831 80 D CB -0.026 40.821 40.800 0.078 0.000 1.001 80 D HN 2.221 nan 8.370 nan 0.000 0.499 81 G N 0.731 109.726 108.800 0.324 0.000 2.162 81 G HA2 -0.363 3.597 3.960 0.001 0.000 0.260 81 G HA3 -0.363 3.597 3.960 0.001 0.000 0.260 81 G C 0.033 175.178 174.900 0.408 0.000 0.976 81 G CA 0.187 45.452 45.100 0.274 0.000 0.655 81 G HN 0.559 nan 8.290 nan 0.000 0.533 82 E N 0.207 120.619 120.200 0.353 0.000 2.415 82 E HA 0.389 4.739 4.350 0.001 0.000 0.260 82 E C 1.578 178.334 176.600 0.261 0.000 1.016 82 E CA 0.948 57.510 56.400 0.269 0.000 0.924 82 E CB -0.406 29.400 29.700 0.176 0.000 0.961 82 E HN 1.478 nan 8.360 nan 0.000 0.459 83 G N 3.816 112.732 108.800 0.193 0.000 2.179 83 G HA2 -0.297 3.664 3.960 0.001 0.000 0.260 83 G HA3 -0.297 3.664 3.960 0.001 0.000 0.260 83 G C -0.167 174.779 174.900 0.077 0.000 0.977 83 G CA 0.149 45.292 45.100 0.072 0.000 0.641 83 G HN 0.482 nan 8.290 nan 0.000 0.533 84 F N 0.113 120.192 119.950 0.214 0.000 2.470 84 F HA 0.741 5.269 4.527 0.001 0.000 0.329 84 F C 0.849 176.667 175.800 0.030 0.000 1.072 84 F CA -1.079 56.980 58.000 0.097 0.000 0.989 84 F CB 1.335 40.313 39.000 -0.038 0.000 1.193 84 F HN -0.069 nan 8.300 nan 0.000 0.481 85 I N 2.810 123.410 120.570 0.050 0.000 2.339 85 I HA 0.346 4.516 4.170 0.001 0.000 0.290 85 I C -0.949 175.150 176.117 -0.030 0.000 0.994 85 I CA -0.781 60.432 61.300 -0.145 0.000 1.191 85 I CB 1.445 39.181 38.000 -0.440 0.000 1.343 85 I HN 0.139 nan 8.210 nan 0.000 0.458 86 V N 7.688 127.602 119.914 0.000 0.000 2.394 86 V HA 0.467 4.588 4.120 0.001 0.000 0.282 86 V C -0.182 175.979 176.094 0.111 0.000 1.031 86 V CA -0.523 61.750 62.300 -0.044 0.000 0.881 86 V CB 2.023 33.730 31.823 -0.194 0.000 0.982 86 V HN 0.532 nan 8.190 nan 0.000 0.451 87 I N 3.680 124.297 120.570 0.078 0.000 2.582 87 I HA 0.633 4.804 4.170 0.001 0.000 0.292 87 I C -1.318 174.892 176.117 0.154 0.000 1.066 87 I CA -0.184 61.197 61.300 0.134 0.000 1.053 87 I CB 2.145 40.174 38.000 0.049 0.000 1.241 87 I HN 0.620 nan 8.210 nan 0.000 0.421 88 D N 3.692 124.217 120.400 0.208 0.000 2.531 88 D HA 0.237 4.878 4.640 0.001 0.000 0.244 88 D C 0.033 176.432 176.300 0.164 0.000 1.090 88 D CA -0.268 53.846 54.000 0.189 0.000 0.989 88 D CB 1.945 42.905 40.800 0.267 0.000 1.433 88 D HN 0.633 nan 8.370 nan 0.000 0.492 89 D N 0.462 120.987 120.400 0.208 0.000 2.183 89 D HA 0.020 4.660 4.640 0.001 0.000 0.205 89 D C 0.625 177.108 176.300 0.306 0.000 0.962 89 D CA 0.370 54.549 54.000 0.298 0.000 0.849 89 D CB 0.562 41.652 40.800 0.483 0.000 0.978 89 D HN 0.207 nan 8.370 nan 0.000 0.488 90 L N -0.353 121.013 121.223 0.238 0.000 2.424 90 L HA 0.561 4.901 4.340 0.001 0.000 0.258 90 L C -1.891 175.032 176.870 0.088 0.000 0.995 90 L CA -1.063 53.891 54.840 0.188 0.000 0.821 90 L CB 2.753 44.920 42.059 0.181 0.000 1.383 90 L HN -0.160 nan 8.230 nan 0.000 0.410 91 V N 4.129 124.047 119.914 0.007 0.000 2.398 91 V HA 0.519 4.640 4.120 0.001 0.000 0.282 91 V C -1.086 174.973 176.094 -0.057 0.000 1.014 91 V CA -0.159 62.118 62.300 -0.038 0.000 0.838 91 V CB 1.101 32.836 31.823 -0.147 0.000 1.018 91 V HN 0.968 nan 8.190 nan 0.000 0.432 92 D N 4.292 124.683 120.400 -0.015 0.000 2.482 92 D HA 0.768 5.409 4.640 0.001 0.000 0.223 92 D C 0.409 176.704 176.300 -0.007 0.000 1.262 92 D CA 0.879 54.864 54.000 -0.025 0.000 1.125 92 D CB 1.963 42.754 40.800 -0.015 0.000 1.196 92 D HN 0.740 nan 8.370 nan 0.000 0.594 97 A N 1.572 124.493 122.820 0.169 0.000 1.986 97 A HA 0.061 4.381 4.320 0.001 0.000 0.220 97 A C 2.331 180.031 177.584 0.193 0.000 1.171 97 A CA 2.231 54.466 52.037 0.330 0.000 0.640 97 A CB -1.036 18.169 19.000 0.342 0.000 0.811 97 A HN 0.517 nan 8.150 nan 0.000 0.451 98 V N -0.595 119.383 119.914 0.106 0.000 2.379 98 V HA -0.145 3.976 4.120 0.001 0.000 0.245 98 V C 3.012 179.116 176.094 0.016 0.000 1.044 98 V CA 1.649 63.986 62.300 0.062 0.000 1.036 98 V CB -1.184 30.665 31.823 0.043 0.000 0.664 98 V HN 0.609 nan 8.190 nan 0.000 0.453 99 A N 0.314 123.134 122.820 0.000 0.000 1.902 99 A HA -0.164 4.157 4.320 0.001 0.000 0.217 99 A C 2.160 179.703 177.584 -0.069 0.000 1.181 99 A CA 1.723 53.740 52.037 -0.033 0.000 0.623 99 A CB -0.479 18.506 19.000 -0.026 0.000 0.818 99 A HN 0.379 nan 8.150 nan 0.000 0.443 100 I N -0.604 119.912 120.570 -0.090 0.000 2.179 100 I HA -0.177 3.994 4.170 0.001 0.000 0.242 100 I C 2.479 178.525 176.117 -0.118 0.000 1.088 100 I CA 1.627 62.839 61.300 -0.148 0.000 1.357 100 I CB -1.274 36.439 38.000 -0.478 0.000 1.051 100 I HN 0.278 nan 8.210 nan 0.000 0.409 101 R N 1.335 121.782 120.500 -0.088 0.000 2.133 101 R HA -0.233 4.108 4.340 0.001 0.000 0.247 101 R C 2.131 178.428 176.300 -0.005 0.000 1.151 101 R CA 2.009 58.113 56.100 0.005 0.000 0.971 101 R CB -0.298 30.047 30.300 0.075 0.000 0.866 101 R HN 0.671 nan 8.270 nan 0.000 0.447 102 E N -1.638 118.538 120.200 -0.039 0.000 2.400 102 E HA -0.056 4.294 4.350 0.001 0.000 0.195 102 E C 1.873 178.398 176.600 -0.126 0.000 1.012 102 E CA 0.405 56.771 56.400 -0.057 0.000 0.875 102 E CB -0.081 29.591 29.700 -0.047 0.000 0.859 102 E HN 0.309 nan 8.360 nan 0.000 0.498 103 M N -0.045 119.428 119.600 -0.212 0.000 2.248 103 M HA 0.055 4.536 4.480 0.001 0.000 0.265 103 M C -0.043 175.866 176.300 -0.651 0.000 1.079 103 M CA 1.028 56.047 55.300 -0.468 0.000 1.150 103 M CB 0.535 32.763 32.600 -0.619 0.000 1.366 103 M HN 0.095 nan 8.290 nan 0.000 0.433 104 Y N -0.461 119.791 120.300 -0.080 0.000 2.638 104 Y HA 0.289 4.840 4.550 0.002 0.000 0.367 104 Y C -1.762 174.127 175.900 -0.018 0.000 1.001 104 Y CA -2.455 55.610 58.100 -0.058 0.000 1.133 104 Y CB -0.381 38.022 38.460 -0.096 0.000 1.199 104 Y HN 0.154 nan 8.280 nan 0.000 0.642 105 P HA -0.180 nan 4.420 nan 0.000 0.221 105 P C 0.351 177.721 177.300 0.118 0.000 1.145 105 P CA 1.442 64.588 63.100 0.077 0.000 0.795 105 P CB 0.442 32.166 31.700 0.041 0.000 0.775 106 K N -0.844 119.644 120.400 0.147 0.000 2.397 106 K HA 0.368 4.689 4.320 0.001 0.000 0.202 106 K C 0.840 177.573 176.600 0.221 0.000 1.022 106 K CA -0.319 56.068 56.287 0.166 0.000 1.141 106 K CB 0.657 33.246 32.500 0.149 0.000 0.857 106 K HN 0.058 nan 8.250 nan 0.000 0.514 107 A N 1.036 123.995 122.820 0.232 0.000 2.293 107 A HA 0.232 4.553 4.320 0.001 0.000 0.302 107 A C -0.969 176.790 177.584 0.292 0.000 1.119 107 A CA -0.386 51.804 52.037 0.255 0.000 0.823 107 A CB 0.232 19.331 19.000 0.165 0.000 1.097 107 A HN 0.317 nan 8.150 nan 0.000 0.491 108 H N 1.252 120.444 119.070 0.203 0.000 2.761 108 H HA 0.419 4.976 4.556 0.001 0.000 0.284 108 H C -1.239 174.203 175.328 0.190 0.000 1.105 108 H CA -0.579 55.585 56.048 0.193 0.000 1.352 108 H CB 0.044 29.913 29.762 0.179 0.000 1.423 108 H HN 0.401 nan 8.280 nan 0.000 0.464 109 F N 7.626 127.472 119.950 -0.174 0.000 2.421 109 F HA 0.370 4.897 4.527 0.000 0.000 0.358 109 F C -0.771 174.896 175.800 -0.222 0.000 1.115 109 F CA -0.939 56.976 58.000 -0.141 0.000 1.160 109 F CB -0.193 38.779 39.000 -0.047 0.000 1.123 109 F HN 0.354 nan 8.300 nan 0.000 0.508 110 V N 2.704 122.631 119.914 0.021 0.000 3.040 110 V HA 0.939 5.059 4.120 0.001 0.000 0.312 110 V C -0.588 175.432 176.094 -0.123 0.000 1.115 110 V CA -0.459 61.739 62.300 -0.171 0.000 0.998 110 V CB 1.507 33.267 31.823 -0.106 0.000 1.042 110 V HN 0.872 nan 8.190 nan 0.000 0.433 111 T N -0.139 114.340 114.554 -0.125 0.000 2.883 111 T HA 0.636 4.986 4.350 0.001 0.000 0.296 111 T C 0.476 175.155 174.700 -0.037 0.000 1.117 111 T CA -0.706 61.363 62.100 -0.053 0.000 1.006 111 T CB 1.838 70.653 68.868 -0.089 0.000 1.191 111 T HN 0.483 nan 8.240 nan 0.000 0.508 112 I N -0.580 119.950 120.570 -0.068 0.000 2.235 112 I HA 0.234 4.404 4.170 0.001 0.000 0.241 112 I C 0.484 176.348 176.117 -0.421 0.000 1.085 112 I CA 0.831 61.955 61.300 -0.293 0.000 1.378 112 I CB -0.732 37.003 38.000 -0.441 0.000 1.076 112 I HN 0.538 nan 8.210 nan 0.000 0.415 113 F N 0.264 120.230 119.950 0.027 0.000 2.483 113 F HA 0.672 5.200 4.527 0.002 0.000 0.329 113 F C 0.206 175.923 175.800 -0.139 0.000 1.064 113 F CA -0.926 57.055 58.000 -0.030 0.000 0.986 113 F CB 1.291 40.273 39.000 -0.029 0.000 1.218 113 F HN -0.096 nan 8.300 nan 0.000 0.484 114 A N 1.990 124.759 122.820 -0.085 0.000 2.437 114 A HA 0.608 4.929 4.320 0.001 0.000 0.293 114 A C -1.034 176.374 177.584 -0.293 0.000 1.038 114 A CA -0.953 50.857 52.037 -0.379 0.000 0.708 114 A CB 1.194 19.534 19.000 -1.101 0.000 1.251 114 A HN 0.739 nan 8.150 nan 0.000 0.409 115 K N 2.647 122.925 120.400 -0.205 0.000 2.098 115 K HA 0.380 4.701 4.320 0.001 0.000 0.261 115 K C -1.826 174.675 176.600 -0.164 0.000 0.987 115 K CA -1.994 54.200 56.287 -0.154 0.000 0.916 115 K CB 1.261 33.699 32.500 -0.104 0.000 1.039 115 K HN 0.279 nan 8.250 nan 0.000 0.455 116 P HA -0.312 nan 4.420 nan 0.000 0.219 116 P C 0.735 177.984 177.300 -0.086 0.000 1.158 116 P CA 1.792 64.835 63.100 -0.094 0.000 0.895 116 P CB 0.152 31.816 31.700 -0.061 0.000 0.792 117 A N -1.115 121.661 122.820 -0.073 0.000 2.067 117 A HA 0.012 4.333 4.320 0.001 0.000 0.219 117 A C 2.306 179.852 177.584 -0.064 0.000 1.158 117 A CA 1.812 53.816 52.037 -0.055 0.000 0.661 117 A CB -1.448 17.528 19.000 -0.040 0.000 0.801 117 A HN 0.333 nan 8.150 nan 0.000 0.452 118 G N -1.275 107.464 108.800 -0.102 0.000 2.744 118 G HA2 0.002 3.962 3.960 0.001 0.000 0.211 118 G HA3 0.002 3.962 3.960 0.001 0.000 0.211 118 G C 1.539 176.338 174.900 -0.169 0.000 1.146 118 G CA 0.299 45.328 45.100 -0.119 0.000 0.787 118 G HN 0.473 nan 8.290 nan 0.000 0.534 119 R N 0.802 121.176 120.500 -0.210 0.000 2.134 119 R HA -0.137 4.204 4.340 0.001 0.000 0.248 119 R C -0.194 176.068 176.300 -0.063 0.000 1.143 119 R CA 1.951 57.928 56.100 -0.205 0.000 0.957 119 R CB -1.112 29.113 30.300 -0.125 0.000 0.867 119 R HN 0.359 nan 8.270 nan 0.000 0.441 120 P HA -0.047 nan 4.420 nan 0.000 0.241 120 P C 0.949 178.251 177.300 0.004 0.000 1.191 120 P CA 0.986 64.087 63.100 0.002 0.000 0.771 120 P CB 0.047 31.752 31.700 0.008 0.000 0.929 121 L N -0.593 120.616 121.223 -0.023 0.000 2.418 121 L HA 0.062 4.403 4.340 0.001 0.000 0.218 121 L C 1.305 178.155 176.870 -0.034 0.000 1.125 121 L CA 0.213 55.062 54.840 0.014 0.000 0.835 121 L CB -0.342 41.737 42.059 0.033 0.000 0.953 121 L HN -0.140 nan 8.230 nan 0.000 0.454 122 V N -5.175 114.632 119.914 -0.178 0.000 2.881 122 V HA 0.375 4.495 4.120 0.001 0.000 0.316 122 V C 0.328 176.343 176.094 -0.131 0.000 1.070 122 V CA -0.789 61.297 62.300 -0.357 0.000 0.976 122 V CB 1.865 33.355 31.823 -0.554 0.000 1.038 122 V HN -0.050 nan 8.190 nan 0.000 0.446 123 D N 0.648 120.953 120.400 -0.158 0.000 2.289 123 D HA 0.153 4.794 4.640 0.001 0.000 0.207 123 D C 0.018 176.258 176.300 -0.100 0.000 0.966 123 D CA 1.384 55.318 54.000 -0.109 0.000 0.868 123 D CB 0.474 41.141 40.800 -0.223 0.000 0.943 123 D HN 0.816 nan 8.370 nan 0.000 0.514 124 D N -1.647 118.672 120.400 -0.134 0.000 2.685 124 D HA 0.219 4.860 4.640 0.001 0.000 0.236 124 D C -1.592 174.695 176.300 -0.021 0.000 1.233 124 D CA -0.668 53.281 54.000 -0.086 0.000 0.760 124 D CB 1.048 41.813 40.800 -0.058 0.000 1.410 124 D HN -0.057 nan 8.370 nan 0.000 0.439 125 Y N -0.886 119.338 120.300 -0.126 0.000 2.689 125 Y HA 0.595 5.146 4.550 0.001 0.000 0.333 125 Y C -0.665 175.158 175.900 -0.127 0.000 1.208 125 Y CA -0.897 57.116 58.100 -0.144 0.000 1.055 125 Y CB 0.370 38.741 38.460 -0.149 0.000 1.304 125 Y HN 0.056 nan 8.280 nan 0.000 0.455 126 V N 0.029 119.915 119.914 -0.046 0.000 2.690 126 V HA 0.183 4.303 4.120 0.001 0.000 0.240 126 V C 0.001 176.026 176.094 -0.116 0.000 1.078 126 V CA 0.436 62.638 62.300 -0.164 0.000 1.102 126 V CB 0.703 32.407 31.823 -0.199 0.000 0.800 126 V HN 0.568 nan 8.190 nan 0.000 0.479 127 V N 0.979 120.860 119.914 -0.056 0.000 2.459 127 V HA 0.441 4.562 4.120 0.001 0.000 0.295 127 V C -0.945 175.286 176.094 0.228 0.000 1.029 127 V CA -0.697 61.622 62.300 0.032 0.000 0.874 127 V CB 1.846 33.635 31.823 -0.057 0.000 0.985 127 V HN 0.287 nan 8.190 nan 0.000 0.438 128 D N 4.794 125.307 120.400 0.189 0.000 2.280 128 D HA 0.497 5.138 4.640 0.001 0.000 0.243 128 D C -0.425 175.868 176.300 -0.012 0.000 1.129 128 D CA 0.069 54.136 54.000 0.112 0.000 0.848 128 D CB 1.568 42.449 40.800 0.134 0.000 1.107 128 D HN 0.591 nan 8.370 nan 0.000 0.471 129 I N -0.254 120.260 120.570 -0.092 0.000 2.608 129 I HA 0.542 4.713 4.170 0.001 0.000 0.295 129 I C -2.842 173.179 176.117 -0.159 0.000 1.049 129 I CA -2.691 58.485 61.300 -0.206 0.000 1.063 129 I CB 2.251 40.023 38.000 -0.380 0.000 1.248 129 I HN -0.092 nan 8.210 nan 0.000 0.424 130 P HA 0.022 nan 4.420 nan 0.000 0.268 130 P C 0.104 177.348 177.300 -0.092 0.000 1.208 130 P CA 0.020 63.061 63.100 -0.098 0.000 0.777 130 P CB 0.632 32.282 31.700 -0.082 0.000 0.875 131 Q N 2.356 122.115 119.800 -0.068 0.000 2.181 131 Q HA -0.212 4.128 4.340 0.001 0.000 0.205 131 Q C 0.946 176.918 176.000 -0.047 0.000 0.980 131 Q CA 2.184 57.952 55.803 -0.058 0.000 0.862 131 Q CB -0.697 28.013 28.738 -0.047 0.000 0.905 131 Q HN 0.516 nan 8.270 nan 0.000 0.429 132 D N -2.153 118.224 120.400 -0.038 0.000 2.339 132 D HA 0.007 4.647 4.640 0.001 0.000 0.217 132 D C -0.230 176.073 176.300 0.004 0.000 1.050 132 D CA 0.009 53.997 54.000 -0.021 0.000 0.856 132 D CB -0.485 40.306 40.800 -0.015 0.000 0.922 132 D HN -0.104 nan 8.370 nan 0.000 0.518 133 T N 1.322 115.861 114.554 -0.026 0.000 2.866 133 T HA -0.069 4.281 4.350 0.001 0.000 0.293 133 T C -0.717 174.034 174.700 0.085 0.000 1.005 133 T CA -0.089 61.996 62.100 -0.024 0.000 1.162 133 T CB 0.167 68.926 68.868 -0.182 0.000 0.968 133 T HN 0.289 nan 8.240 nan 0.000 0.530 134 W N 7.446 128.700 121.300 -0.075 0.000 2.295 134 W HA 0.544 5.204 4.660 0.001 0.000 0.333 134 W C -0.996 175.499 176.519 -0.040 0.000 0.990 134 W CA -2.240 55.071 57.345 -0.056 0.000 1.453 134 W CB -0.465 28.972 29.460 -0.039 0.000 1.263 134 W HN 0.558 nan 8.180 nan 0.000 0.380 135 I N 4.933 125.579 120.570 0.128 0.000 2.385 135 I HA 0.316 4.486 4.170 0.001 0.000 0.294 135 I C -0.701 175.350 176.117 -0.111 0.000 0.988 135 I CA -0.397 60.885 61.300 -0.030 0.000 1.265 135 I CB 1.388 39.314 38.000 -0.123 0.000 1.388 135 I HN 0.342 nan 8.210 nan 0.000 0.480 136 E N 5.981 126.028 120.200 -0.255 0.000 2.191 136 E HA 0.282 4.633 4.350 0.001 0.000 0.263 136 E C -1.279 175.058 176.600 -0.439 0.000 0.881 136 E CA -0.611 55.607 56.400 -0.302 0.000 0.757 136 E CB 1.138 30.633 29.700 -0.340 0.000 1.147 136 E HN 0.452 nan 8.360 nan 0.000 0.414 137 Q N 4.689 124.144 119.800 -0.576 0.000 2.260 137 Q HA 0.216 4.557 4.340 0.001 0.000 0.242 137 Q C -1.715 173.632 176.000 -1.088 0.000 0.932 137 Q CA -1.956 53.242 55.803 -1.010 0.000 0.891 137 Q CB 0.934 28.684 28.738 -1.646 0.000 1.222 137 Q HN 0.487 nan 8.270 nan 0.000 0.453 138 P HA -0.137 nan 4.420 nan 0.000 0.225 138 P C 0.656 177.434 177.300 -0.869 0.000 1.148 138 P CA 1.311 63.706 63.100 -1.174 0.000 0.779 138 P CB -0.076 30.555 31.700 -1.782 0.000 0.780 139 W N 0.001 121.019 121.300 -0.469 0.000 2.800 139 W HA 0.154 4.815 4.660 0.001 0.000 0.249 139 W C 0.853 177.371 176.519 -0.002 0.000 1.294 139 W CA 0.364 57.675 57.345 -0.058 0.000 1.402 139 W CB -1.401 28.103 29.460 0.072 0.000 1.126 139 W HN -0.179 nan 8.180 nan 0.000 0.652 140 D N 0.452 120.787 120.400 -0.109 0.000 2.349 140 D HA 0.133 4.774 4.640 0.001 0.000 0.214 140 D C 0.810 177.081 176.300 -0.049 0.000 1.063 140 D CA 0.545 54.535 54.000 -0.016 0.000 0.847 140 D CB 0.096 40.854 40.800 -0.071 0.000 0.933 140 D HN 0.245 nan 8.370 nan 0.000 0.513 141 M N -0.699 118.844 119.600 -0.096 0.000 2.826 141 M HA 0.615 5.096 4.480 0.001 0.000 0.288 141 M C 0.294 176.602 176.300 0.014 0.000 1.141 141 M CA -0.726 54.528 55.300 -0.076 0.000 0.816 141 M CB 2.652 35.149 32.600 -0.172 0.000 1.704 141 M HN -0.127 nan 8.290 nan 0.000 0.497 142 G N -0.157 108.653 108.800 0.017 0.000 2.368 142 G HA2 0.467 4.428 3.960 0.001 0.000 0.293 142 G HA3 0.467 4.428 3.960 0.001 0.000 0.293 142 G C -1.673 173.253 174.900 0.043 0.000 1.467 142 G CA -0.824 44.318 45.100 0.069 0.000 0.804 142 G HN 0.776 nan 8.290 nan 0.000 0.535 143 V N -0.997 118.953 119.914 0.060 0.000 2.408 143 V HA 0.788 4.908 4.120 0.001 0.000 0.267 143 V C -0.054 176.069 176.094 0.049 0.000 1.047 143 V CA -0.629 61.697 62.300 0.042 0.000 0.937 143 V CB 0.450 32.301 31.823 0.048 0.000 0.999 143 V HN 0.744 nan 8.190 nan 0.000 0.472 144 V N 4.912 124.850 119.914 0.040 0.000 3.040 144 V HA 0.468 4.589 4.120 0.001 0.000 0.312 144 V C -0.280 175.863 176.094 0.080 0.000 1.115 144 V CA -0.846 61.498 62.300 0.073 0.000 0.998 144 V CB 2.162 34.025 31.823 0.066 0.000 1.042 144 V HN 0.875 nan 8.190 nan 0.000 0.433 145 F N 2.684 122.636 119.950 0.004 0.000 2.578 145 F HA 0.418 4.945 4.527 0.001 0.000 0.376 145 F C -0.157 175.643 175.800 -0.001 0.000 1.085 145 F CA 0.366 58.367 58.000 0.001 0.000 1.260 145 F CB 0.566 39.568 39.000 0.003 0.000 1.095 145 F HN 0.168 nan 8.300 nan 0.000 0.573 146 V N 8.070 127.462 119.914 -0.871 0.000 2.443 146 V HA 0.294 4.415 4.120 0.001 0.000 0.293 146 V C -2.039 173.493 176.094 -0.937 0.000 1.021 146 V CA -1.813 60.111 62.300 -0.627 0.000 0.848 146 V CB 1.324 32.955 31.823 -0.319 0.000 0.998 146 V HN 0.698 nan 8.190 nan 0.000 0.424 147 P HA 0.118 nan 4.420 nan 0.000 0.264 147 P C -2.251 174.931 177.300 -0.198 0.000 1.179 147 P CA -0.441 62.497 63.100 -0.270 0.000 0.763 147 P CB -0.137 31.574 31.700 0.018 0.000 0.806 148 P HA 0.122 nan 4.420 nan 0.000 0.272 148 P C 0.842 178.117 177.300 -0.040 0.000 1.230 148 P CA -0.086 62.973 63.100 -0.068 0.000 0.788 148 P CB 0.947 32.638 31.700 -0.015 0.000 0.949 149 I N -0.536 120.010 120.570 -0.040 0.000 2.286 149 I HA -0.158 4.012 4.170 0.001 0.000 0.248 149 I C 1.573 177.684 176.117 -0.011 0.000 1.115 149 I CA 1.467 62.751 61.300 -0.027 0.000 1.392 149 I CB -0.283 37.700 38.000 -0.028 0.000 1.065 149 I HN 0.367 nan 8.210 nan 0.000 0.418 150 S N -0.043 115.654 115.700 -0.006 0.000 2.509 150 S HA 0.500 4.970 4.470 0.001 0.000 0.297 150 S C 0.743 175.351 174.600 0.012 0.000 1.118 150 S CA -0.475 57.727 58.200 0.003 0.000 1.074 150 S CB 1.718 64.918 63.200 0.002 0.000 1.038 150 S HN 0.297 nan 8.310 nan 0.000 0.498 151 G N 2.894 111.704 108.800 0.016 0.000 3.042 151 G HA2 0.102 4.062 3.960 0.001 0.000 0.212 151 G HA3 0.102 4.062 3.960 0.001 0.000 0.212 151 G C 0.633 175.546 174.900 0.022 0.000 1.166 151 G CA -0.301 44.813 45.100 0.025 0.000 0.767 151 G HN 0.723 nan 8.290 nan 0.000 0.546 152 R N 0.000 120.510 120.500 0.016 0.000 2.786 152 R HA 0.000 4.341 4.340 0.001 0.000 0.208 152 R CA 0.000 56.108 56.100 0.013 0.000 0.921 152 R CB 0.000 30.305 30.300 0.009 0.000 0.687 152 R HN 0.000 nan 8.270 nan 0.000 0.535