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 2ai8_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRLKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.619 174.600 0.032 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.211 63.200 0.018 0.000 0.593 2 V N 2.965 122.895 119.914 0.027 0.000 2.427 2 V HA 0.518 4.639 4.120 0.001 0.000 0.286 2 V C -0.317 175.783 176.094 0.009 0.000 1.034 2 V CA -0.517 61.799 62.300 0.026 0.000 0.893 2 V CB 1.009 32.851 31.823 0.031 0.000 0.982 2 V HN 0.675 nan 8.190 nan 0.000 0.452 3 L N 3.722 124.945 121.223 -0.000 0.000 2.344 3 L HA 0.558 4.899 4.340 0.001 0.000 0.272 3 L C 0.144 177.001 176.870 -0.021 0.000 1.035 3 L CA -0.566 54.264 54.840 -0.016 0.000 0.807 3 L CB 1.238 43.280 42.059 -0.030 0.000 1.237 3 L HN 0.595 nan 8.230 nan 0.000 0.442 4 Q N 0.978 120.758 119.800 -0.032 0.000 2.314 4 Q HA 0.322 4.663 4.340 0.001 0.000 0.258 4 Q C -1.177 174.791 176.000 -0.053 0.000 0.954 4 Q CA -0.445 55.330 55.803 -0.047 0.000 0.890 4 Q CB 1.492 30.192 28.738 -0.064 0.000 1.210 4 Q HN 0.449 nan 8.270 nan 0.000 0.410 5 V N 5.724 125.610 119.914 -0.047 0.000 2.394 5 V HA 0.240 4.361 4.120 0.001 0.000 0.282 5 V C 0.155 176.226 176.094 -0.039 0.000 1.031 5 V CA -0.608 61.686 62.300 -0.010 0.000 0.881 5 V CB 1.101 32.968 31.823 0.074 0.000 0.982 5 V HN 0.753 nan 8.190 nan 0.000 0.451 6 L N 5.371 126.589 121.223 -0.009 0.000 2.456 6 L HA 0.290 4.630 4.340 0.001 0.000 0.272 6 L C -0.053 176.934 176.870 0.195 0.000 1.189 6 L CA 0.065 54.909 54.840 0.006 0.000 0.846 6 L CB -0.019 42.054 42.059 0.022 0.000 1.111 6 L HN 0.623 nan 8.230 nan 0.000 0.475 7 H N 1.809 120.881 119.070 0.005 0.000 2.621 7 H HA 0.457 5.014 4.556 0.001 0.000 0.360 7 H C -0.068 175.261 175.328 0.002 0.000 1.163 7 H CA -1.168 54.885 56.048 0.008 0.000 1.194 7 H CB 1.490 31.257 29.762 0.009 0.000 1.649 7 H HN 0.470 nan 8.280 nan 0.000 0.532 8 I N 0.650 121.285 120.570 0.108 0.000 2.892 8 I HA 0.201 4.372 4.170 0.001 0.000 0.287 8 I C -1.708 174.440 176.117 0.051 0.000 1.205 8 I CA -1.591 59.734 61.300 0.041 0.000 1.409 8 I CB 0.581 38.569 38.000 -0.021 0.000 1.367 8 I HN 0.362 nan 8.210 nan 0.000 0.597 9 P HA 0.137 nan 4.420 nan 0.000 0.221 9 P C -0.674 176.632 177.300 0.011 0.000 1.854 9 P CA -0.106 62.998 63.100 0.007 0.000 0.985 9 P CB -0.061 31.637 31.700 -0.004 0.000 1.711 10 D N 1.471 121.886 120.400 0.025 0.000 2.401 10 D HA -0.021 4.620 4.640 0.001 0.000 0.254 10 D C 1.135 177.444 176.300 0.015 0.000 1.192 10 D CA 0.162 54.175 54.000 0.022 0.000 0.885 10 D CB 0.960 41.780 40.800 0.033 0.000 1.147 10 D HN 0.036 nan 8.370 nan 0.000 0.478 11 E N 3.331 123.533 120.200 0.003 0.000 2.338 11 E HA -0.132 4.218 4.350 0.001 0.000 0.197 11 E C 1.654 178.249 176.600 -0.008 0.000 1.007 11 E CA 0.471 56.866 56.400 -0.008 0.000 0.849 11 E CB 0.124 29.813 29.700 -0.019 0.000 0.774 11 E HN 0.526 nan 8.360 nan 0.000 0.506 12 R N 0.041 120.549 120.500 0.012 0.000 2.189 12 R HA 0.013 4.353 4.340 0.001 0.000 0.223 12 R C 2.193 178.547 176.300 0.089 0.000 1.092 12 R CA 0.412 56.530 56.100 0.031 0.000 0.989 12 R CB -0.144 30.213 30.300 0.096 0.000 0.876 12 R HN 0.147 nan 8.270 nan 0.000 0.457 13 L N 0.341 121.609 121.223 0.075 0.000 2.551 13 L HA -0.049 4.291 4.340 0.001 0.000 0.228 13 L C 1.688 178.601 176.870 0.071 0.000 1.153 13 L CA 0.583 55.480 54.840 0.095 0.000 0.851 13 L CB -0.029 42.079 42.059 0.081 0.000 0.959 13 L HN 0.047 nan 8.230 nan 0.000 0.451 14 R N 0.029 120.542 120.500 0.022 0.000 2.334 14 R HA 0.153 4.494 4.340 0.001 0.000 0.216 14 R C 0.247 176.531 176.300 -0.026 0.000 0.905 14 R CA 0.053 56.149 56.100 -0.006 0.000 1.064 14 R CB -0.086 30.197 30.300 -0.028 0.000 1.046 14 R HN 0.272 nan 8.270 nan 0.000 0.508 15 K N 1.152 121.519 120.400 -0.055 0.000 2.326 15 K HA 0.161 4.481 4.320 0.001 0.000 0.275 15 K C -0.174 176.410 176.600 -0.026 0.000 1.018 15 K CA -0.099 56.109 56.287 -0.133 0.000 0.962 15 K CB 1.378 33.596 32.500 -0.470 0.000 0.953 15 K HN -0.247 nan 8.250 nan 0.000 0.475 16 V N 3.075 122.971 119.914 -0.031 0.000 2.432 16 V HA 0.163 4.283 4.120 0.001 0.000 0.271 16 V C 0.412 176.531 176.094 0.041 0.000 1.046 16 V CA -0.695 61.614 62.300 0.014 0.000 0.945 16 V CB 0.883 32.705 31.823 -0.002 0.000 0.992 16 V HN 0.886 nan 8.190 nan 0.000 0.471 17 A N 5.972 128.841 122.820 0.081 0.000 2.445 17 A HA 0.423 4.743 4.320 0.001 0.000 0.242 17 A C 0.413 178.031 177.584 0.057 0.000 1.075 17 A CA -0.317 51.778 52.037 0.096 0.000 0.777 17 A CB 0.150 19.202 19.000 0.086 0.000 1.013 17 A HN 0.942 nan 8.150 nan 0.000 0.493 18 K N 1.871 122.305 120.400 0.057 0.000 2.095 18 K HA 0.624 4.944 4.320 0.001 0.000 0.252 18 K C -3.033 173.584 176.600 0.029 0.000 0.977 18 K CA -1.847 54.461 56.287 0.035 0.000 0.900 18 K CB 0.659 33.179 32.500 0.033 0.000 1.060 18 K HN 0.280 nan 8.250 nan 0.000 0.449 19 P HA -0.014 nan 4.420 nan 0.000 0.272 19 P C -0.741 176.569 177.300 0.016 0.000 1.223 19 P CA -0.529 62.580 63.100 0.016 0.000 0.784 19 P CB 0.644 32.350 31.700 0.010 0.000 0.923 20 V N 2.924 122.847 119.914 0.016 0.000 2.508 20 V HA -0.019 4.102 4.120 0.001 0.000 0.281 20 V C 1.790 177.894 176.094 0.016 0.000 1.041 20 V CA 0.504 62.814 62.300 0.016 0.000 1.016 20 V CB 0.416 32.250 31.823 0.018 0.000 0.984 20 V HN 0.709 nan 8.190 nan 0.000 0.478 21 E N 3.668 123.877 120.200 0.015 0.000 2.107 21 E HA -0.058 4.293 4.350 0.001 0.000 0.191 21 E C 0.726 177.335 176.600 0.015 0.000 0.982 21 E CA 0.843 57.252 56.400 0.014 0.000 0.809 21 E CB 0.412 30.120 29.700 0.013 0.000 0.756 21 E HN 0.799 nan 8.360 nan 0.000 0.459 22 E N -0.565 119.645 120.200 0.017 0.000 2.354 22 E HA 0.169 4.520 4.350 0.001 0.000 0.283 22 E C -1.667 174.947 176.600 0.023 0.000 0.938 22 E CA -0.501 55.911 56.400 0.020 0.000 0.777 22 E CB 2.057 31.768 29.700 0.017 0.000 1.222 22 E HN -0.072 nan 8.360 nan 0.000 0.423 23 V N 5.372 125.304 119.914 0.029 0.000 2.313 23 V HA 0.160 4.281 4.120 0.001 0.000 0.252 23 V C 0.032 176.144 176.094 0.030 0.000 1.112 23 V CA -0.253 62.067 62.300 0.034 0.000 0.984 23 V CB -0.817 31.033 31.823 0.045 0.000 1.157 23 V HN 0.544 nan 8.190 nan 0.000 0.493 24 N N 4.136 122.852 118.700 0.026 0.000 2.906 24 N HA 0.612 5.353 4.740 0.001 0.000 0.327 24 N C 1.133 176.657 175.510 0.023 0.000 1.344 24 N CA -0.263 52.801 53.050 0.023 0.000 0.823 24 N CB 0.873 39.371 38.487 0.018 0.000 1.351 24 N HN 0.209 nan 8.380 nan 0.000 0.604 25 A N -0.555 122.277 122.820 0.020 0.000 1.940 25 A HA -0.231 4.089 4.320 0.001 0.000 0.219 25 A C 1.921 179.517 177.584 0.020 0.000 1.176 25 A CA 1.946 53.995 52.037 0.020 0.000 0.631 25 A CB -1.156 17.854 19.000 0.017 0.000 0.814 25 A HN 0.858 nan 8.150 nan 0.000 0.446 26 E N -0.369 119.842 120.200 0.017 0.000 2.051 26 E HA -0.182 4.169 4.350 0.001 0.000 0.192 26 E C 1.819 178.428 176.600 0.015 0.000 0.991 26 E CA 1.396 57.804 56.400 0.014 0.000 0.799 26 E CB -0.145 29.561 29.700 0.011 0.000 0.748 26 E HN 0.496 nan 8.360 nan 0.000 0.449 27 I N 1.290 121.870 120.570 0.017 0.000 2.286 27 I HA -0.245 3.926 4.170 0.001 0.000 0.248 27 I C 2.357 178.491 176.117 0.027 0.000 1.115 27 I CA 1.377 62.688 61.300 0.018 0.000 1.392 27 I CB -1.204 36.809 38.000 0.022 0.000 1.065 27 I HN 0.279 nan 8.210 nan 0.000 0.418 28 Q N -0.038 119.783 119.800 0.035 0.000 2.167 28 Q HA -0.183 4.157 4.340 0.001 0.000 0.202 28 Q C 2.338 178.369 176.000 0.052 0.000 0.970 28 Q CA 1.041 56.873 55.803 0.049 0.000 0.855 28 Q CB -0.170 28.596 28.738 0.045 0.000 0.911 28 Q HN 0.433 nan 8.270 nan 0.000 0.438 29 R N 0.904 121.426 120.500 0.037 0.000 2.075 29 R HA -0.099 4.242 4.340 0.001 0.000 0.232 29 R C 2.050 178.370 176.300 0.033 0.000 1.126 29 R CA 0.979 57.100 56.100 0.036 0.000 0.963 29 R CB -0.105 30.209 30.300 0.024 0.000 0.858 29 R HN 0.222 nan 8.270 nan 0.000 0.435 30 I N 0.399 120.981 120.570 0.019 0.000 2.179 30 I HA -0.264 3.907 4.170 0.001 0.000 0.242 30 I C 2.264 178.381 176.117 0.000 0.000 1.088 30 I CA 1.026 62.326 61.300 -0.000 0.000 1.357 30 I CB -0.166 37.824 38.000 -0.016 0.000 1.051 30 I HN 0.044 nan 8.210 nan 0.000 0.409 31 V N 0.906 120.833 119.914 0.021 0.000 2.287 31 V HA -0.314 3.807 4.120 0.001 0.000 0.248 31 V C 2.061 178.232 176.094 0.128 0.000 1.053 31 V CA 2.103 64.421 62.300 0.029 0.000 1.027 31 V CB -0.663 31.214 31.823 0.091 0.000 0.646 31 V HN 0.414 nan 8.190 nan 0.000 0.447 32 D N -0.159 120.341 120.400 0.166 0.000 2.117 32 D HA -0.144 4.497 4.640 0.001 0.000 0.197 32 D C 1.903 178.307 176.300 0.174 0.000 0.987 32 D CA 1.287 55.419 54.000 0.220 0.000 0.829 32 D CB -0.378 40.503 40.800 0.135 0.000 0.961 32 D HN 0.415 nan 8.370 nan 0.000 0.460 33 D N -0.105 120.349 120.400 0.090 0.000 2.178 33 D HA -0.061 4.579 4.640 0.001 0.000 0.202 33 D C 2.131 178.453 176.300 0.036 0.000 0.974 33 D CA 0.501 54.537 54.000 0.060 0.000 0.841 33 D CB -0.170 40.645 40.800 0.025 0.000 0.953 33 D HN 0.247 nan 8.370 nan 0.000 0.478 34 M N -0.672 118.919 119.600 -0.016 0.000 2.175 34 M HA -0.113 4.367 4.480 0.001 0.000 0.264 34 M C 1.802 178.025 176.300 -0.129 0.000 1.063 34 M CA 0.977 56.210 55.300 -0.112 0.000 1.119 34 M CB -0.143 32.331 32.600 -0.209 0.000 1.377 34 M HN -0.062 nan 8.290 nan 0.000 0.415 35 F N 0.621 120.544 119.950 -0.045 0.000 2.146 35 F HA -0.181 4.346 4.527 0.001 0.000 0.298 35 F C 2.485 178.291 175.800 0.010 0.000 1.096 35 F CA 1.545 59.492 58.000 -0.089 0.000 1.275 35 F CB -0.556 38.469 39.000 0.041 0.000 1.008 35 F HN 0.195 nan 8.300 nan 0.000 0.480 36 E N -0.525 119.847 120.200 0.288 0.000 2.077 36 E HA -0.186 4.165 4.350 0.001 0.000 0.193 36 E C 2.035 178.730 176.600 0.157 0.000 0.989 36 E CA 1.759 58.303 56.400 0.241 0.000 0.800 36 E CB -0.035 29.758 29.700 0.154 0.000 0.746 36 E HN 0.307 nan 8.360 nan 0.000 0.452 37 T N 1.031 115.631 114.554 0.077 0.000 2.737 37 T HA -0.173 4.178 4.350 0.001 0.000 0.265 37 T C 1.801 176.511 174.700 0.016 0.000 1.038 37 T CA 1.303 63.423 62.100 0.034 0.000 1.144 37 T CB -0.184 68.679 68.868 -0.007 0.000 0.866 37 T HN 0.228 nan 8.240 nan 0.000 0.434 38 M N -0.054 119.515 119.600 -0.053 0.000 2.080 38 M HA -0.165 4.316 4.480 0.001 0.000 0.260 38 M C 1.902 178.166 176.300 -0.060 0.000 1.068 38 M CA 1.862 57.089 55.300 -0.122 0.000 1.109 38 M CB -0.255 32.176 32.600 -0.280 0.000 1.342 38 M HN 0.247 nan 8.290 nan 0.000 0.405 39 Y N 0.074 120.425 120.300 0.087 0.000 2.242 39 Y HA -0.057 4.494 4.550 0.001 0.000 0.291 39 Y C 2.663 178.591 175.900 0.046 0.000 1.137 39 Y CA 1.331 59.473 58.100 0.070 0.000 1.181 39 Y CB -1.227 37.279 38.460 0.075 0.000 0.989 39 Y HN 0.369 nan 8.280 nan 0.000 0.527 40 A N -0.048 122.891 122.820 0.198 0.000 1.933 40 A HA -0.127 4.193 4.320 0.001 0.000 0.218 40 A C 1.839 179.477 177.584 0.089 0.000 1.175 40 A CA 1.664 53.773 52.037 0.120 0.000 0.628 40 A CB -0.311 18.745 19.000 0.092 0.000 0.814 40 A HN 0.284 nan 8.150 nan 0.000 0.444 41 E N -0.140 120.106 120.200 0.077 0.000 2.479 41 E HA 0.066 4.417 4.350 0.001 0.000 0.193 41 E C -0.445 176.189 176.600 0.056 0.000 1.049 41 E CA 0.271 56.707 56.400 0.060 0.000 0.870 41 E CB -0.247 29.482 29.700 0.049 0.000 0.944 41 E HN 0.715 nan 8.360 nan 0.000 0.492 42 E N -0.262 119.984 120.200 0.076 0.000 2.389 42 E HA -0.166 4.185 4.350 0.001 0.000 0.243 42 E C 0.388 177.014 176.600 0.043 0.000 1.154 42 E CA 0.522 56.968 56.400 0.076 0.000 0.723 42 E CB -1.721 28.015 29.700 0.061 0.000 1.261 42 E HN 0.268 nan 8.360 nan 0.000 0.390 43 G N 0.359 109.169 108.800 0.016 0.000 2.491 43 G HA2 0.611 4.571 3.960 0.001 0.000 0.327 43 G HA3 0.611 4.571 3.960 0.001 0.000 0.327 43 G C 0.800 175.675 174.900 -0.041 0.000 1.189 43 G CA -0.386 44.702 45.100 -0.020 0.000 0.956 43 G HN 0.259 nan 8.290 nan 0.000 0.491 44 I N -2.401 118.135 120.570 -0.056 0.000 4.018 44 I HA 0.543 4.713 4.170 0.001 0.000 0.337 44 I C 0.605 176.677 176.117 -0.075 0.000 1.327 44 I CA -0.280 60.991 61.300 -0.049 0.000 1.100 44 I CB 0.582 38.561 38.000 -0.035 0.000 1.025 44 I HN 0.530 nan 8.210 nan 0.000 0.396 45 G N 1.530 110.269 108.800 -0.101 0.000 2.673 45 G HA2 0.631 4.591 3.960 0.001 0.000 0.292 45 G HA3 0.631 4.591 3.960 0.001 0.000 0.292 45 G C -2.284 172.557 174.900 -0.099 0.000 1.450 45 G CA -0.543 44.498 45.100 -0.099 0.000 0.837 45 G HN 0.061 nan 8.290 nan 0.000 0.505 46 L N 0.518 121.670 121.223 -0.118 0.000 2.565 46 L HA 0.840 5.181 4.340 0.001 0.000 0.261 46 L C -0.400 176.396 176.870 -0.123 0.000 0.932 46 L CA -0.401 54.362 54.840 -0.127 0.000 0.878 46 L CB 1.895 43.848 42.059 -0.177 0.000 1.333 46 L HN 1.262 nan 8.230 nan 0.000 0.409 47 A N 3.088 125.833 122.820 -0.124 0.000 2.324 47 A HA 0.785 5.105 4.320 0.001 0.000 0.330 47 A C 0.983 178.488 177.584 -0.132 0.000 1.165 47 A CA -0.005 51.979 52.037 -0.088 0.000 0.813 47 A CB 1.412 20.410 19.000 -0.003 0.000 1.197 47 A HN 1.328 nan 8.150 nan 0.000 0.484 48 A N 1.464 124.220 122.820 -0.106 0.000 1.948 48 A HA -0.101 4.219 4.320 0.001 0.000 0.220 48 A C 2.009 179.484 177.584 -0.182 0.000 1.177 48 A CA 2.714 54.671 52.037 -0.133 0.000 0.636 48 A CB -1.217 17.717 19.000 -0.109 0.000 0.815 48 A HN 0.860 nan 8.150 nan 0.000 0.449 49 T N 0.205 114.678 114.554 -0.136 0.000 2.737 49 T HA -0.233 4.118 4.350 0.001 0.000 0.269 49 T C 1.885 176.510 174.700 -0.125 0.000 1.040 49 T CA 1.822 63.852 62.100 -0.117 0.000 1.142 49 T CB -0.327 68.583 68.868 0.069 0.000 0.861 49 T HN 0.688 nan 8.240 nan 0.000 0.456 50 Q N 0.534 120.232 119.800 -0.170 0.000 2.291 50 Q HA -0.024 4.316 4.340 0.001 0.000 0.205 50 Q C 1.994 177.929 176.000 -0.108 0.000 0.970 50 Q CA 0.962 56.670 55.803 -0.159 0.000 0.876 50 Q CB -0.137 28.452 28.738 -0.247 0.000 0.935 50 Q HN 0.599 nan 8.270 nan 0.000 0.455 51 V N -3.263 116.571 119.914 -0.134 0.000 3.121 51 V HA 0.222 4.342 4.120 0.001 0.000 0.344 51 V C -0.222 175.790 176.094 -0.138 0.000 1.390 51 V CA 0.161 62.394 62.300 -0.112 0.000 1.177 51 V CB 0.140 31.902 31.823 -0.101 0.000 1.163 51 V HN 0.167 nan 8.190 nan 0.000 0.484 52 D N 0.418 120.703 120.400 -0.191 0.000 2.907 52 D HA -0.202 4.439 4.640 0.001 0.000 0.226 52 D C -0.273 175.759 176.300 -0.446 0.000 1.141 52 D CA 1.013 54.861 54.000 -0.253 0.000 0.779 52 D CB -1.384 39.387 40.800 -0.049 0.000 1.095 52 D HN 0.700 nan 8.370 nan 0.000 0.430 53 I N 1.431 121.683 120.570 -0.530 0.000 2.390 53 I HA 0.149 4.320 4.170 0.001 0.000 0.283 53 I C 0.234 176.059 176.117 -0.488 0.000 1.016 53 I CA -0.762 60.313 61.300 -0.375 0.000 1.151 53 I CB 1.293 39.181 38.000 -0.186 0.000 1.293 53 I HN 0.027 nan 8.210 nan 0.000 0.458 54 H N 6.510 125.574 119.070 -0.009 0.000 2.680 54 H HA 0.377 4.933 4.556 0.001 0.000 0.224 54 H C -0.451 174.876 175.328 -0.002 0.000 1.866 54 H CA 0.015 56.060 56.048 -0.005 0.000 1.302 54 H CB 0.139 29.899 29.762 -0.003 0.000 1.709 54 H HN 0.574 nan 8.280 nan 0.000 0.537 55 Q N 0.639 120.452 119.800 0.020 0.000 2.421 55 Q HA 0.371 4.712 4.340 0.001 0.000 0.280 55 Q C -0.023 175.984 176.000 0.012 0.000 1.085 55 Q CA -1.013 54.802 55.803 0.021 0.000 0.807 55 Q CB 2.630 31.370 28.738 0.004 0.000 1.405 55 Q HN 0.392 nan 8.270 nan 0.000 0.419 56 R N 1.633 122.144 120.500 0.019 0.000 3.247 56 R HA 0.275 4.615 4.340 0.001 0.000 0.212 56 R C -0.525 175.780 176.300 0.009 0.000 1.604 56 R CA 0.356 56.467 56.100 0.018 0.000 1.279 56 R CB -0.640 29.672 30.300 0.019 0.000 1.277 56 R HN 0.348 nan 8.270 nan 0.000 0.669 57 I N 2.935 123.502 120.570 -0.005 0.000 2.466 57 I HA 0.436 4.606 4.170 0.001 0.000 0.289 57 I C -0.274 175.819 176.117 -0.040 0.000 1.026 57 I CA -0.755 60.534 61.300 -0.019 0.000 1.078 57 I CB 1.993 39.972 38.000 -0.036 0.000 1.249 57 I HN 0.240 nan 8.210 nan 0.000 0.429 58 I N 6.403 126.948 120.570 -0.042 0.000 2.619 58 I HA 0.477 4.648 4.170 0.001 0.000 0.292 58 I C -0.707 175.324 176.117 -0.142 0.000 1.100 58 I CA -1.025 60.234 61.300 -0.067 0.000 1.043 58 I CB 2.475 40.474 38.000 -0.001 0.000 1.239 58 I HN 0.277 nan 8.210 nan 0.000 0.420 59 V N 4.460 124.205 119.914 -0.281 0.000 2.680 59 V HA 0.747 4.867 4.120 0.001 0.000 0.309 59 V C -0.660 175.244 176.094 -0.316 0.000 1.052 59 V CA -0.477 61.500 62.300 -0.538 0.000 0.908 59 V CB 2.072 33.096 31.823 -1.332 0.000 1.001 59 V HN 0.619 nan 8.190 nan 0.000 0.431 60 I N 2.484 122.984 120.570 -0.117 0.000 2.827 60 I HA 0.620 4.791 4.170 0.001 0.000 0.298 60 I C -1.766 174.441 176.117 0.150 0.000 1.235 60 I CA -0.238 61.066 61.300 0.007 0.000 1.021 60 I CB 2.619 40.640 38.000 0.034 0.000 1.259 60 I HN 0.785 nan 8.210 nan 0.000 0.427 61 D N 3.827 124.283 120.400 0.094 0.000 2.470 61 D HA 0.242 4.882 4.640 0.001 0.000 0.233 61 D C -0.155 176.197 176.300 0.086 0.000 1.372 61 D CA -0.229 53.854 54.000 0.137 0.000 0.994 61 D CB 1.994 42.927 40.800 0.222 0.000 1.377 61 D HN 0.299 nan 8.370 nan 0.000 0.586 62 V N 1.503 121.458 119.914 0.068 0.000 3.542 62 V HA 0.291 4.411 4.120 0.001 0.000 0.296 62 V C 0.860 176.981 176.094 0.045 0.000 1.364 62 V CA 0.136 62.462 62.300 0.043 0.000 1.118 62 V CB -0.523 31.316 31.823 0.027 0.000 0.972 62 V HN 0.446 nan 8.190 nan 0.000 0.430 63 S N 0.104 115.841 115.700 0.061 0.000 2.585 63 S HA 0.258 4.729 4.470 0.001 0.000 0.273 63 S C 0.823 175.449 174.600 0.043 0.000 1.339 63 S CA 0.141 58.368 58.200 0.046 0.000 1.028 63 S CB 1.246 64.474 63.200 0.046 0.000 0.906 63 S HN 0.549 nan 8.310 nan 0.000 0.528 64 E N 1.494 121.710 120.200 0.026 0.000 2.106 64 E HA -0.123 4.227 4.350 0.001 0.000 0.192 64 E C 1.080 177.691 176.600 0.019 0.000 0.984 64 E CA 0.987 57.399 56.400 0.020 0.000 0.806 64 E CB -0.181 29.525 29.700 0.010 0.000 0.750 64 E HN 0.623 nan 8.360 nan 0.000 0.458 65 N N 0.563 119.270 118.700 0.012 0.000 2.398 65 N HA 0.010 4.751 4.740 0.001 0.000 0.188 65 N C -0.354 175.152 175.510 -0.006 0.000 1.122 65 N CA 0.198 53.247 53.050 -0.003 0.000 0.866 65 N CB 0.394 38.871 38.487 -0.015 0.000 0.970 65 N HN 0.034 nan 8.380 nan 0.000 0.462 66 R N 1.125 121.647 120.500 0.037 0.000 3.525 66 R HA -0.137 4.204 4.340 0.001 0.000 0.276 66 R C -0.829 175.463 176.300 -0.013 0.000 1.116 66 R CA 0.965 57.116 56.100 0.085 0.000 0.745 66 R CB -2.592 27.743 30.300 0.058 0.000 1.185 66 R HN 0.472 nan 8.270 nan 0.000 0.454 67 D N -1.119 119.279 120.400 -0.004 0.000 2.837 67 D HA 0.137 4.778 4.640 0.001 0.000 0.340 67 D C -0.345 175.941 176.300 -0.023 0.000 1.451 67 D CA -0.355 53.611 54.000 -0.056 0.000 0.798 67 D CB 0.311 41.063 40.800 -0.080 0.000 1.169 67 D HN 0.328 nan 8.370 nan 0.000 0.449 68 E N 0.940 121.160 120.200 0.033 0.000 2.675 68 E HA 0.284 4.634 4.350 0.001 0.000 0.236 68 E C -0.548 176.084 176.600 0.054 0.000 1.059 68 E CA -0.570 55.843 56.400 0.022 0.000 0.775 68 E CB 1.488 31.206 29.700 0.030 0.000 1.356 68 E HN 0.049 nan 8.360 nan 0.000 0.403 69 R N 1.900 122.384 120.500 -0.027 0.000 2.347 69 R HA 0.315 4.656 4.340 0.001 0.000 0.304 69 R C -0.472 175.905 176.300 0.128 0.000 1.072 69 R CA -0.540 55.538 56.100 -0.037 0.000 0.980 69 R CB 0.650 30.611 30.300 -0.565 0.000 0.986 69 R HN 0.212 nan 8.270 nan 0.000 0.448 70 L N 3.781 125.192 121.223 0.313 0.000 2.333 70 L HA 0.406 4.746 4.340 0.001 0.000 0.280 70 L C -1.124 175.910 176.870 0.273 0.000 1.004 70 L CA -0.647 54.318 54.840 0.208 0.000 0.820 70 L CB 2.120 44.265 42.059 0.144 0.000 1.247 70 L HN 0.294 nan 8.230 nan 0.000 0.416 71 V N 6.481 126.518 119.914 0.204 0.000 2.448 71 V HA 0.487 4.608 4.120 0.001 0.000 0.295 71 V C -0.354 175.882 176.094 0.237 0.000 1.025 71 V CA -0.500 61.908 62.300 0.180 0.000 0.859 71 V CB 1.700 33.638 31.823 0.191 0.000 0.988 71 V HN 0.591 nan 8.190 nan 0.000 0.431 72 L N 6.532 127.857 121.223 0.170 0.000 2.345 72 L HA 0.609 4.950 4.340 0.001 0.000 0.274 72 L C -0.705 176.222 176.870 0.095 0.000 0.999 72 L CA -0.196 54.752 54.840 0.180 0.000 0.849 72 L CB 1.439 43.569 42.059 0.119 0.000 1.220 72 L HN 0.465 nan 8.230 nan 0.000 0.422 73 I N 3.771 124.403 120.570 0.104 0.000 2.404 73 I HA 0.310 4.481 4.170 0.001 0.000 0.293 73 I C -0.119 176.012 176.117 0.024 0.000 0.992 73 I CA -0.621 60.713 61.300 0.057 0.000 1.149 73 I CB 1.522 39.564 38.000 0.071 0.000 1.315 73 I HN 0.620 nan 8.210 nan 0.000 0.446 74 N N 3.962 122.669 118.700 0.011 0.000 2.714 74 N HA -0.119 4.622 4.740 0.001 0.000 0.253 74 N C -2.396 173.096 175.510 -0.031 0.000 1.024 74 N CA 0.255 53.302 53.050 -0.005 0.000 0.726 74 N CB -1.267 37.217 38.487 -0.004 0.000 0.908 74 N HN 0.404 nan 8.380 nan 0.000 0.542 75 P HA 0.129 nan 4.420 nan 0.000 0.271 75 P C -0.370 176.902 177.300 -0.047 0.000 1.216 75 P CA 0.563 63.629 63.100 -0.056 0.000 0.776 75 P CB 0.980 32.666 31.700 -0.024 0.000 0.881 76 E N 1.455 121.615 120.200 -0.067 0.000 2.246 76 E HA 0.294 4.645 4.350 0.001 0.000 0.266 76 E C -0.881 175.692 176.600 -0.045 0.000 0.880 76 E CA -1.132 55.240 56.400 -0.047 0.000 0.762 76 E CB 1.913 31.583 29.700 -0.050 0.000 1.180 76 E HN 0.284 nan 8.360 nan 0.000 0.416 77 L N 4.503 125.711 121.223 -0.026 0.000 2.361 77 L HA 0.133 4.473 4.340 0.001 0.000 0.278 77 L C 0.065 176.922 176.870 -0.021 0.000 1.113 77 L CA 0.596 55.424 54.840 -0.020 0.000 0.849 77 L CB 0.173 42.227 42.059 -0.008 0.000 1.155 77 L HN 0.723 nan 8.230 nan 0.000 0.452 78 L N 3.928 125.137 121.223 -0.023 0.000 2.316 78 L HA 0.289 4.629 4.340 0.001 0.000 0.207 78 L C 0.422 177.285 176.870 -0.012 0.000 1.070 78 L CA 0.190 55.018 54.840 -0.020 0.000 0.820 78 L CB -0.043 42.001 42.059 -0.025 0.000 0.992 78 L HN 0.770 nan 8.230 nan 0.000 0.466 79 E N 0.601 120.796 120.200 -0.009 0.000 2.390 79 E HA 0.488 4.838 4.350 0.001 0.000 0.280 79 E C -1.469 175.129 176.600 -0.003 0.000 0.992 79 E CA -1.015 55.382 56.400 -0.005 0.000 0.790 79 E CB 2.231 31.929 29.700 -0.004 0.000 1.248 79 E HN 0.077 nan 8.360 nan 0.000 0.447 80 K N 0.105 120.503 120.400 -0.002 0.000 2.551 80 K HA 0.695 5.016 4.320 0.001 0.000 0.269 80 K C -1.434 175.164 176.600 -0.003 0.000 0.949 80 K CA -0.718 55.567 56.287 -0.002 0.000 0.849 80 K CB 2.118 34.617 32.500 -0.003 0.000 1.411 80 K HN 0.741 nan 8.250 nan 0.000 0.432 81 S N -0.076 115.622 115.700 -0.003 0.000 2.570 81 S HA 0.813 5.284 4.470 0.001 0.000 0.270 81 S C 0.176 174.772 174.600 -0.006 0.000 1.149 81 S CA -0.224 57.973 58.200 -0.004 0.000 0.837 81 S CB 1.128 64.326 63.200 -0.002 0.000 1.124 81 S HN 1.755 nan 8.310 nan 0.000 0.465 82 G N 1.162 109.958 108.800 -0.007 0.000 2.804 82 G HA2 0.156 4.116 3.960 0.001 0.000 0.230 82 G HA3 0.156 4.116 3.960 0.001 0.000 0.230 82 G C -1.201 173.690 174.900 -0.014 0.000 1.386 82 G CA 0.224 45.319 45.100 -0.009 0.000 0.875 82 G HN 1.204 nan 8.290 nan 0.000 0.557 83 E N -1.325 118.865 120.200 -0.017 0.000 2.383 83 E HA 0.826 5.176 4.350 0.001 0.000 0.275 83 E C 0.054 176.638 176.600 -0.027 0.000 0.918 83 E CA -0.151 56.235 56.400 -0.024 0.000 0.764 83 E CB 2.280 31.966 29.700 -0.023 0.000 1.252 83 E HN 0.837 nan 8.360 nan 0.000 0.449 84 T N -0.391 114.141 114.554 -0.037 0.000 2.661 84 T HA 0.829 5.180 4.350 0.001 0.000 0.305 84 T C -1.580 173.088 174.700 -0.052 0.000 1.441 84 T CA -0.274 61.803 62.100 -0.038 0.000 0.999 84 T CB 1.512 70.360 68.868 -0.033 0.000 1.650 84 T HN 0.835 nan 8.240 nan 0.000 0.489 85 G N 1.131 109.900 108.800 -0.051 0.000 2.658 85 G HA2 0.577 4.537 3.960 0.001 0.000 0.301 85 G HA3 0.577 4.537 3.960 0.001 0.000 0.301 85 G C -1.464 173.401 174.900 -0.059 0.000 1.481 85 G CA -0.257 44.805 45.100 -0.064 0.000 0.931 85 G HN 1.091 nan 8.290 nan 0.000 0.573 86 I N -2.275 118.251 120.570 -0.073 0.000 3.174 86 I HA 0.704 4.875 4.170 0.001 0.000 0.313 86 I C -0.548 175.507 176.117 -0.103 0.000 1.155 86 I CA -1.375 59.881 61.300 -0.074 0.000 0.977 86 I CB 2.519 40.478 38.000 -0.068 0.000 1.248 86 I HN 0.384 nan 8.210 nan 0.000 0.453 87 E N 2.676 122.815 120.200 -0.102 0.000 2.029 87 E HA 0.156 4.507 4.350 0.001 0.000 0.276 87 E C -0.859 175.622 176.600 -0.199 0.000 1.163 87 E CA -0.060 56.256 56.400 -0.139 0.000 0.909 87 E CB 0.475 30.119 29.700 -0.094 0.000 1.046 87 E HN 0.450 nan 8.360 nan 0.000 0.406 88 E N 1.322 121.328 120.200 -0.323 0.000 2.343 88 E HA 0.361 4.712 4.350 0.001 0.000 0.269 88 E C 0.194 176.461 176.600 -0.555 0.000 1.047 88 E CA -0.455 55.708 56.400 -0.395 0.000 0.874 88 E CB 1.330 30.805 29.700 -0.376 0.000 1.033 88 E HN 0.477 nan 8.360 nan 0.000 0.409 89 G N 0.200 108.826 108.800 -0.290 0.000 2.644 89 G HA2 0.554 4.515 3.960 0.001 0.000 0.307 89 G HA3 0.554 4.515 3.960 0.001 0.000 0.307 89 G C -1.471 173.517 174.900 0.147 0.000 1.250 89 G CA -0.396 44.653 45.100 -0.085 0.000 0.996 89 G HN 0.612 nan 8.290 nan 0.000 0.489 90 C N 0.515 120.008 119.300 0.321 0.000 3.046 90 C HA 0.378 4.838 4.460 0.001 0.000 0.388 90 C C 1.287 176.405 174.990 0.213 0.000 1.041 90 C CA -0.652 58.599 59.018 0.388 0.000 1.241 90 C CB 0.140 28.296 27.740 0.693 0.000 1.638 90 C HN 0.736 nan 8.230 nan 0.000 0.539 91 L N 3.140 124.448 121.223 0.141 0.000 2.362 91 L HA -0.010 4.331 4.340 0.001 0.000 0.219 91 L C 2.118 179.017 176.870 0.049 0.000 1.134 91 L CA 1.238 56.121 54.840 0.071 0.000 0.807 91 L CB -0.174 41.920 42.059 0.058 0.000 0.927 91 L HN 0.786 nan 8.230 nan 0.000 0.447 92 S N -0.504 115.253 115.700 0.095 0.000 2.548 92 S HA 0.259 4.730 4.470 0.001 0.000 0.215 92 S C 1.001 175.581 174.600 -0.033 0.000 0.976 92 S CA 0.246 58.499 58.200 0.089 0.000 0.908 92 S CB 0.254 63.532 63.200 0.130 0.000 0.781 92 S HN 0.265 nan 8.310 nan 0.000 0.519 93 I N 2.792 123.347 120.570 -0.025 0.000 2.956 93 I HA 0.217 4.388 4.170 0.001 0.000 0.311 93 I C -2.674 173.425 176.117 -0.029 0.000 1.436 93 I CA -2.154 59.113 61.300 -0.055 0.000 0.872 93 I CB 1.072 39.035 38.000 -0.062 0.000 2.099 93 I HN -0.119 nan 8.210 nan 0.000 0.624 94 P HA -0.100 nan 4.420 nan 0.000 0.259 94 P C 0.220 177.503 177.300 -0.027 0.000 1.163 94 P CA 1.033 64.059 63.100 -0.124 0.000 0.760 94 P CB 0.525 32.070 31.700 -0.259 0.000 0.762 95 E N -1.167 119.040 120.200 0.012 0.000 3.547 95 E HA -0.218 4.132 4.350 0.001 0.000 0.300 95 E C -0.118 176.514 176.600 0.053 0.000 0.857 95 E CA 0.901 57.318 56.400 0.028 0.000 1.039 95 E CB -0.834 28.876 29.700 0.016 0.000 1.524 95 E HN 0.606 nan 8.360 nan 0.000 0.457 96 Q N 0.357 120.216 119.800 0.099 0.000 2.282 96 Q HA 0.596 4.937 4.340 0.001 0.000 0.260 96 Q C -0.205 175.919 176.000 0.207 0.000 0.964 96 Q CA -0.169 55.725 55.803 0.152 0.000 0.880 96 Q CB 1.853 30.700 28.738 0.182 0.000 1.286 96 Q HN 0.129 nan 8.270 nan 0.000 0.445 97 R N 0.338 120.908 120.500 0.117 0.000 2.673 97 R HA 0.895 5.235 4.340 0.001 0.000 0.281 97 R C -1.274 175.003 176.300 -0.037 0.000 0.991 97 R CA -0.683 55.396 56.100 -0.035 0.000 0.896 97 R CB 2.277 32.538 30.300 -0.065 0.000 1.201 97 R HN 0.725 nan 8.270 nan 0.000 0.457 98 A N 2.521 125.211 122.820 -0.217 0.000 2.589 98 A HA 0.425 4.746 4.320 0.001 0.000 0.296 98 A C -1.639 175.845 177.584 -0.166 0.000 1.062 98 A CA -0.723 51.269 52.037 -0.075 0.000 0.686 98 A CB 1.467 20.570 19.000 0.171 0.000 1.282 98 A HN 0.702 nan 8.150 nan 0.000 0.404 99 L N 2.513 123.693 121.223 -0.071 0.000 2.349 99 L HA 0.736 5.076 4.340 0.001 0.000 0.275 99 L C -0.354 176.490 176.870 -0.044 0.000 1.115 99 L CA -0.388 54.406 54.840 -0.077 0.000 0.820 99 L CB 1.158 43.188 42.059 -0.048 0.000 1.135 99 L HN 0.982 nan 8.230 nan 0.000 0.445 100 V N 1.931 121.793 119.914 -0.087 0.000 3.049 100 V HA 0.661 4.782 4.120 0.001 0.000 0.309 100 V C -2.713 173.267 176.094 -0.189 0.000 1.148 100 V CA -2.211 60.018 62.300 -0.118 0.000 0.990 100 V CB 1.422 33.156 31.823 -0.148 0.000 1.039 100 V HN 0.667 nan 8.190 nan 0.000 0.430 101 P HA 0.493 nan 4.420 nan 0.000 0.271 101 P C -0.838 176.318 177.300 -0.240 0.000 1.216 101 P CA -0.032 62.956 63.100 -0.186 0.000 0.771 101 P CB 0.395 32.015 31.700 -0.133 0.000 0.864 102 R N 1.502 121.915 120.500 -0.145 0.000 2.799 102 R HA 0.713 5.053 4.340 0.001 0.000 0.270 102 R C -0.739 175.521 176.300 -0.067 0.000 1.010 102 R CA -1.152 54.878 56.100 -0.117 0.000 0.916 102 R CB 1.596 31.839 30.300 -0.095 0.000 1.228 102 R HN 0.447 nan 8.270 nan 0.000 0.469 103 A N 0.563 123.355 122.820 -0.047 0.000 2.407 103 A HA 0.121 4.442 4.320 0.001 0.000 0.248 103 A C 1.139 178.709 177.584 -0.024 0.000 1.082 103 A CA 0.001 52.021 52.037 -0.028 0.000 0.785 103 A CB 0.364 19.353 19.000 -0.017 0.000 1.020 103 A HN 0.876 nan 8.150 nan 0.000 0.489 104 E N 0.800 120.989 120.200 -0.018 0.000 2.112 104 E HA -0.049 4.301 4.350 0.001 0.000 0.190 104 E C -0.049 176.546 176.600 -0.008 0.000 0.979 104 E CA 0.943 57.334 56.400 -0.015 0.000 0.814 104 E CB 0.027 29.719 29.700 -0.013 0.000 0.762 104 E HN 0.645 nan 8.360 nan 0.000 0.460 105 K N 0.384 120.781 120.400 -0.005 0.000 2.426 105 K HA 0.425 4.746 4.320 0.001 0.000 0.251 105 K C -1.084 175.517 176.600 0.001 0.000 0.941 105 K CA -0.801 55.486 56.287 0.000 0.000 0.808 105 K CB 2.880 35.381 32.500 0.002 0.000 1.265 105 K HN -0.007 nan 8.250 nan 0.000 0.432 106 V N -1.751 118.167 119.914 0.006 0.000 3.049 106 V HA 0.626 4.747 4.120 0.001 0.000 0.309 106 V C -1.357 174.741 176.094 0.008 0.000 1.148 106 V CA -0.968 61.336 62.300 0.005 0.000 0.990 106 V CB 2.034 33.861 31.823 0.006 0.000 1.039 106 V HN 0.793 nan 8.190 nan 0.000 0.430 107 K N 3.333 123.734 120.400 0.001 0.000 2.426 107 K HA 0.807 5.128 4.320 0.001 0.000 0.254 107 K C -1.146 175.443 176.600 -0.018 0.000 0.936 107 K CA -0.719 55.567 56.287 -0.002 0.000 0.801 107 K CB 1.919 34.418 32.500 -0.002 0.000 1.139 107 K HN 1.007 nan 8.250 nan 0.000 0.424 108 I N 0.366 120.916 120.570 -0.033 0.000 3.145 108 I HA 0.648 4.819 4.170 0.001 0.000 0.313 108 I C -1.240 174.790 176.117 -0.144 0.000 1.122 108 I CA -1.374 59.883 61.300 -0.072 0.000 0.987 108 I CB 2.204 40.165 38.000 -0.066 0.000 1.236 108 I HN 0.638 nan 8.210 nan 0.000 0.453 109 R N 3.051 123.436 120.500 -0.193 0.000 2.750 109 R HA 0.983 5.323 4.340 0.001 0.000 0.281 109 R C -1.278 174.795 176.300 -0.380 0.000 0.972 109 R CA -0.655 55.263 56.100 -0.304 0.000 0.912 109 R CB 2.172 32.365 30.300 -0.178 0.000 1.187 109 R HN 1.060 nan 8.270 nan 0.000 0.464 110 A N 2.333 124.770 122.820 -0.639 0.000 2.506 110 A HA 0.580 4.901 4.320 0.001 0.000 0.305 110 A C -1.729 175.641 177.584 -0.357 0.000 1.166 110 A CA -1.013 50.752 52.037 -0.453 0.000 0.638 110 A CB 1.204 19.968 19.000 -0.393 0.000 1.336 110 A HN 0.558 nan 8.150 nan 0.000 0.493 111 L N 1.367 122.584 121.223 -0.010 0.000 2.334 111 L HA 0.486 4.827 4.340 0.001 0.000 0.276 111 L C -0.398 176.725 176.870 0.421 0.000 1.014 111 L CA -0.968 53.991 54.840 0.199 0.000 0.815 111 L CB 1.784 43.906 42.059 0.106 0.000 1.268 111 L HN 0.968 nan 8.230 nan 0.000 0.428 112 D N 0.941 121.595 120.400 0.423 0.000 2.478 112 D HA 0.091 4.732 4.640 0.001 0.000 0.274 112 D C 0.962 177.342 176.300 0.134 0.000 1.234 112 D CA -0.594 53.541 54.000 0.224 0.000 1.069 112 D CB 0.583 41.357 40.800 -0.043 0.000 1.113 112 D HN 0.394 nan 8.370 nan 0.000 0.571 113 R N -0.860 119.693 120.500 0.088 0.000 2.200 113 R HA -0.125 4.216 4.340 0.001 0.000 0.234 113 R C 0.297 176.636 176.300 0.064 0.000 1.127 113 R CA 1.308 57.459 56.100 0.086 0.000 0.989 113 R CB -0.090 30.264 30.300 0.090 0.000 0.869 113 R HN 0.433 nan 8.270 nan 0.000 0.459 114 D N -1.514 118.918 120.400 0.053 0.000 2.350 114 D HA 0.095 4.735 4.640 0.001 0.000 0.213 114 D C 0.935 177.267 176.300 0.054 0.000 1.031 114 D CA 0.976 55.002 54.000 0.043 0.000 0.861 114 D CB 0.921 41.738 40.800 0.029 0.000 0.926 114 D HN 0.483 nan 8.370 nan 0.000 0.520 115 G N 1.890 110.735 108.800 0.075 0.000 2.157 115 G HA2 -0.282 3.678 3.960 0.001 0.000 0.239 115 G HA3 -0.282 3.678 3.960 0.001 0.000 0.239 115 G C 0.392 175.346 174.900 0.089 0.000 0.982 115 G CA 0.026 45.172 45.100 0.077 0.000 0.650 115 G HN 0.336 nan 8.290 nan 0.000 0.527 116 K N 1.291 121.754 120.400 0.106 0.000 2.297 116 K HA 0.483 4.804 4.320 0.001 0.000 0.286 116 K C -2.365 174.358 176.600 0.206 0.000 1.053 116 K CA -1.866 54.492 56.287 0.119 0.000 0.940 116 K CB 0.986 33.540 32.500 0.090 0.000 1.019 116 K HN 0.036 nan 8.250 nan 0.000 0.475 117 P HA 0.105 nan 4.420 nan 0.000 0.271 117 P C -1.214 176.233 177.300 0.245 0.000 1.216 117 P CA -0.073 63.110 63.100 0.138 0.000 0.776 117 P CB 0.316 32.048 31.700 0.052 0.000 0.881 118 F N -1.286 118.674 119.950 0.017 0.000 2.668 118 F HA 0.621 5.149 4.527 0.001 0.000 0.309 118 F C -1.037 174.773 175.800 0.016 0.000 1.117 118 F CA -1.220 56.790 58.000 0.017 0.000 0.951 118 F CB 1.371 40.383 39.000 0.020 0.000 1.323 118 F HN 0.150 nan 8.300 nan 0.000 0.451 119 E N 1.477 121.726 120.200 0.081 0.000 2.207 119 E HA 0.678 5.028 4.350 0.001 0.000 0.270 119 E C -1.948 174.728 176.600 0.127 0.000 0.927 119 E CA -1.197 55.190 56.400 -0.021 0.000 0.799 119 E CB 2.853 32.556 29.700 0.005 0.000 1.172 119 E HN 0.666 nan 8.360 nan 0.000 0.404 120 L N 1.797 123.058 121.223 0.063 0.000 2.470 120 L HA 0.341 4.682 4.340 0.001 0.000 0.268 120 L C -1.383 175.526 176.870 0.066 0.000 0.964 120 L CA -0.198 54.721 54.840 0.132 0.000 0.839 120 L CB 1.894 44.093 42.059 0.232 0.000 1.276 120 L HN 0.462 nan 8.230 nan 0.000 0.403 121 E N 3.951 124.189 120.200 0.062 0.000 2.133 121 E HA 0.764 5.114 4.350 0.001 0.000 0.274 121 E C -1.021 175.604 176.600 0.042 0.000 0.930 121 E CA -0.662 55.761 56.400 0.039 0.000 0.770 121 E CB 1.778 31.497 29.700 0.031 0.000 1.104 121 E HN 0.750 nan 8.360 nan 0.000 0.403 122 A N 3.418 126.258 122.820 0.034 0.000 2.469 122 A HA 0.673 4.994 4.320 0.001 0.000 0.299 122 A C -1.192 176.404 177.584 0.020 0.000 1.098 122 A CA -0.764 51.292 52.037 0.032 0.000 0.737 122 A CB 1.476 20.501 19.000 0.041 0.000 1.312 122 A HN 0.683 nan 8.150 nan 0.000 0.414 123 D N -0.910 119.500 120.400 0.016 0.000 2.867 123 D HA 0.685 5.326 4.640 0.001 0.000 0.308 123 D C 0.713 177.016 176.300 0.005 0.000 1.202 123 D CA 0.263 54.268 54.000 0.008 0.000 1.035 123 D CB -0.006 40.798 40.800 0.006 0.000 1.427 123 D HN 1.811 nan 8.370 nan 0.000 0.570 124 G N -0.429 108.371 108.800 -0.001 0.000 2.594 124 G HA2 -0.308 3.653 3.960 0.001 0.000 0.297 124 G HA3 -0.308 3.653 3.960 0.001 0.000 0.297 124 G C 0.790 175.686 174.900 -0.007 0.000 1.273 124 G CA 0.814 45.911 45.100 -0.004 0.000 0.974 124 G HN 0.992 nan 8.290 nan 0.000 0.552 125 L N -0.391 120.828 121.223 -0.008 0.000 2.046 125 L HA 0.082 4.423 4.340 0.001 0.000 0.208 125 L C 2.696 179.563 176.870 -0.005 0.000 1.077 125 L CA 2.923 57.755 54.840 -0.013 0.000 0.747 125 L CB -0.745 41.306 42.059 -0.014 0.000 0.896 125 L HN 0.760 nan 8.230 nan 0.000 0.432 126 L N -0.020 121.208 121.223 0.007 0.000 2.042 126 L HA -0.126 4.215 4.340 0.001 0.000 0.210 126 L C 2.514 179.397 176.870 0.022 0.000 1.076 126 L CA 2.156 57.008 54.840 0.019 0.000 0.749 126 L CB -1.239 40.839 42.059 0.031 0.000 0.893 126 L HN 0.298 nan 8.230 nan 0.000 0.432 127 A N -0.373 122.456 122.820 0.016 0.000 1.902 127 A HA -0.189 4.131 4.320 0.001 0.000 0.217 127 A C 2.289 179.881 177.584 0.013 0.000 1.181 127 A CA 2.123 54.169 52.037 0.015 0.000 0.623 127 A CB -0.858 18.147 19.000 0.008 0.000 0.818 127 A HN 0.521 nan 8.150 nan 0.000 0.443 128 I N -0.815 119.757 120.570 0.002 0.000 2.179 128 I HA -0.316 3.855 4.170 0.001 0.000 0.242 128 I C 2.551 178.685 176.117 0.028 0.000 1.088 128 I CA 1.116 62.417 61.300 0.001 0.000 1.357 128 I CB -0.465 37.522 38.000 -0.021 0.000 1.051 128 I HN 0.384 nan 8.210 nan 0.000 0.409 129 C N 0.784 120.091 119.300 0.011 0.000 2.413 129 C HA -0.165 4.295 4.460 0.001 0.000 0.276 129 C C 2.746 177.776 174.990 0.068 0.000 1.236 129 C CA 0.704 59.729 59.018 0.011 0.000 1.735 129 C CB -0.811 26.920 27.740 -0.016 0.000 2.031 129 C HN 0.425 nan 8.230 nan 0.000 0.474 130 I N 0.408 121.012 120.570 0.057 0.000 2.163 130 I HA -0.310 3.861 4.170 0.001 0.000 0.243 130 I C 2.673 178.836 176.117 0.076 0.000 1.085 130 I CA 1.711 63.050 61.300 0.065 0.000 1.347 130 I CB -0.608 37.422 38.000 0.050 0.000 1.044 130 I HN 0.507 nan 8.210 nan 0.000 0.408 131 Q N -0.589 119.250 119.800 0.065 0.000 2.079 131 Q HA -0.269 4.072 4.340 0.001 0.000 0.200 131 Q C 2.110 178.161 176.000 0.085 0.000 0.974 131 Q CA 1.817 57.653 55.803 0.055 0.000 0.840 131 Q CB -0.360 28.391 28.738 0.021 0.000 0.898 131 Q HN 0.613 nan 8.270 nan 0.000 0.430 132 H N 0.693 119.766 119.070 0.005 0.000 2.319 132 H HA -0.128 4.429 4.556 0.001 0.000 0.299 132 H C 1.829 177.173 175.328 0.026 0.000 1.092 132 H CA 1.569 57.621 56.048 0.007 0.000 1.302 132 H CB 0.383 30.160 29.762 0.024 0.000 1.373 132 H HN 0.100 nan 8.280 nan 0.000 0.497 133 E N 0.399 120.799 120.200 0.334 0.000 2.072 133 E HA -0.160 4.190 4.350 0.001 0.000 0.191 133 E C 2.357 179.070 176.600 0.187 0.000 0.985 133 E CA 1.108 57.698 56.400 0.318 0.000 0.801 133 E CB -0.262 29.555 29.700 0.196 0.000 0.750 133 E HN 0.648 nan 8.360 nan 0.000 0.452 134 M N 0.617 120.283 119.600 0.111 0.000 2.229 134 M HA -0.147 4.334 4.480 0.001 0.000 0.264 134 M C 1.560 177.893 176.300 0.054 0.000 1.063 134 M CA 1.048 56.392 55.300 0.072 0.000 1.114 134 M CB -0.144 32.485 32.600 0.048 0.000 1.387 134 M HN -0.094 nan 8.290 nan 0.000 0.420 135 D N -0.316 120.093 120.400 0.015 0.000 2.117 135 D HA -0.170 4.470 4.640 0.001 0.000 0.197 135 D C 1.939 178.216 176.300 -0.038 0.000 0.987 135 D CA 1.188 55.166 54.000 -0.036 0.000 0.829 135 D CB -0.300 40.437 40.800 -0.104 0.000 0.961 135 D HN 0.348 nan 8.370 nan 0.000 0.460 136 H N 0.058 119.133 119.070 0.008 0.000 2.387 136 H HA -0.059 4.498 4.556 0.001 0.000 0.299 136 H C 2.221 177.567 175.328 0.030 0.000 1.099 136 H CA 0.731 56.789 56.048 0.016 0.000 1.315 136 H CB -0.311 29.476 29.762 0.042 0.000 1.380 136 H HN 0.229 nan 8.280 nan 0.000 0.513 137 L N 0.913 122.231 121.223 0.158 0.000 2.362 137 L HA -0.081 4.260 4.340 0.001 0.000 0.219 137 L C 1.725 178.639 176.870 0.074 0.000 1.134 137 L CA 0.649 55.551 54.840 0.104 0.000 0.807 137 L CB -0.065 42.039 42.059 0.075 0.000 0.927 137 L HN 0.122 nan 8.230 nan 0.000 0.447 138 V N -4.061 115.886 119.914 0.055 0.000 3.121 138 V HA 0.531 4.651 4.120 0.001 0.000 0.344 138 V C 1.104 177.206 176.094 0.014 0.000 1.390 138 V CA 0.066 62.382 62.300 0.027 0.000 1.177 138 V CB -0.268 31.563 31.823 0.014 0.000 1.163 138 V HN 0.379 nan 8.190 nan 0.000 0.484 139 G N 0.846 109.668 108.800 0.038 0.000 2.198 139 G HA2 -0.262 3.699 3.960 0.001 0.000 0.260 139 G HA3 -0.262 3.699 3.960 0.001 0.000 0.260 139 G C 0.011 174.899 174.900 -0.020 0.000 1.025 139 G CA 0.668 45.782 45.100 0.024 0.000 0.769 139 G HN 0.664 nan 8.290 nan 0.000 0.507 140 K N -0.597 119.774 120.400 -0.048 0.000 2.207 140 K HA 0.776 5.096 4.320 0.001 0.000 0.255 140 K C 0.172 176.653 176.600 -0.199 0.000 0.941 140 K CA -0.737 55.479 56.287 -0.119 0.000 0.825 140 K CB 1.811 34.248 32.500 -0.105 0.000 1.119 140 K HN 0.168 nan 8.250 nan 0.000 0.430 141 L N 2.557 123.656 121.223 -0.208 0.000 2.323 141 L HA 0.392 4.733 4.340 0.001 0.000 0.265 141 L C 1.057 177.840 176.870 -0.145 0.000 1.012 141 L CA -0.852 53.832 54.840 -0.261 0.000 0.820 141 L CB 0.916 42.839 42.059 -0.228 0.000 1.334 141 L HN 0.700 nan 8.230 nan 0.000 0.427 142 F N 0.797 120.684 119.950 -0.105 0.000 2.269 142 F HA -0.174 4.354 4.527 0.001 0.000 0.301 142 F C 2.087 177.981 175.800 0.158 0.000 1.082 142 F CA 1.188 59.246 58.000 0.096 0.000 1.360 142 F CB -0.611 38.416 39.000 0.046 0.000 1.041 142 F HN 0.527 nan 8.300 nan 0.000 0.512 143 M N -0.225 119.113 119.600 -0.438 0.000 2.460 143 M HA -0.057 4.424 4.480 0.001 0.000 0.263 143 M C 0.751 176.996 176.300 -0.092 0.000 1.071 143 M CA 1.712 56.867 55.300 -0.242 0.000 1.096 143 M CB -0.873 31.477 32.600 -0.417 0.000 1.408 143 M HN -0.038 nan 8.290 nan 0.000 0.463 144 D N 0.754 121.055 120.400 -0.165 0.000 2.309 144 D HA -0.112 4.529 4.640 0.001 0.000 0.212 144 D C 1.146 177.262 176.300 -0.307 0.000 0.968 144 D CA 1.343 55.176 54.000 -0.277 0.000 0.882 144 D CB -0.387 40.154 40.800 -0.431 0.000 0.918 144 D HN 0.619 nan 8.370 nan 0.000 0.503 145 Y N 0.054 120.357 120.300 0.005 0.000 2.466 145 Y HA 0.206 4.756 4.550 0.001 0.000 0.272 145 Y C 1.091 177.009 175.900 0.031 0.000 1.169 145 Y CA -0.139 57.974 58.100 0.022 0.000 1.285 145 Y CB 0.102 38.587 38.460 0.041 0.000 1.078 145 Y HN -0.165 nan 8.280 nan 0.000 0.523 146 L N -0.574 120.732 121.223 0.139 0.000 2.400 146 L HA 0.392 4.732 4.340 0.001 0.000 0.264 146 L C 0.758 177.656 176.870 0.047 0.000 1.061 146 L CA -1.208 53.694 54.840 0.103 0.000 0.799 146 L CB 0.936 43.062 42.059 0.112 0.000 1.240 146 L HN -0.026 nan 8.230 nan 0.000 0.461 147 S N -0.251 115.474 115.700 0.042 0.000 2.589 147 S HA 0.168 4.639 4.470 0.001 0.000 0.265 147 S C -1.978 172.628 174.600 0.009 0.000 1.342 147 S CA -0.887 57.326 58.200 0.022 0.000 1.005 147 S CB 0.842 64.056 63.200 0.023 0.000 0.909 147 S HN 0.401 nan 8.310 nan 0.000 0.555 148 P HA -0.091 nan 4.420 nan 0.000 0.216 148 P C 1.629 178.928 177.300 -0.002 0.000 1.150 148 P CA 0.505 63.600 63.100 -0.007 0.000 0.837 148 P CB -0.029 31.666 31.700 -0.009 0.000 0.786 149 L N -0.296 120.929 121.223 0.004 0.000 2.017 149 L HA -0.140 4.201 4.340 0.001 0.000 0.208 149 L C 1.950 178.827 176.870 0.012 0.000 1.073 149 L CA 2.067 56.911 54.840 0.007 0.000 0.745 149 L CB -1.057 41.008 42.059 0.010 0.000 0.894 149 L HN -0.220 nan 8.230 nan 0.000 0.432 150 K N -0.291 120.121 120.400 0.019 0.000 2.057 150 K HA -0.182 4.139 4.320 0.001 0.000 0.207 150 K C 2.084 178.697 176.600 0.022 0.000 1.049 150 K CA 1.765 58.070 56.287 0.031 0.000 0.931 150 K CB -0.463 32.066 32.500 0.049 0.000 0.714 150 K HN 0.577 nan 8.250 nan 0.000 0.440 151 Q N 0.474 120.277 119.800 0.005 0.000 2.084 151 Q HA -0.212 4.129 4.340 0.001 0.000 0.202 151 Q C 2.270 178.258 176.000 -0.019 0.000 0.978 151 Q CA 1.417 57.208 55.803 -0.019 0.000 0.844 151 Q CB -0.123 28.593 28.738 -0.035 0.000 0.898 151 Q HN 0.217 nan 8.270 nan 0.000 0.426 152 Q N 1.099 120.892 119.800 -0.011 0.000 2.084 152 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 152 Q C 1.800 177.798 176.000 -0.003 0.000 0.978 152 Q CA 1.612 57.410 55.803 -0.009 0.000 0.844 152 Q CB 0.036 28.771 28.738 -0.005 0.000 0.898 152 Q HN 0.210 nan 8.270 nan 0.000 0.426 153 R N -0.514 119.989 120.500 0.004 0.000 2.081 153 R HA -0.059 4.282 4.340 0.001 0.000 0.235 153 R C 2.355 178.661 176.300 0.011 0.000 1.131 153 R CA 1.583 57.690 56.100 0.011 0.000 0.960 153 R CB -0.380 29.931 30.300 0.018 0.000 0.856 153 R HN 0.336 nan 8.270 nan 0.000 0.436 154 I N 0.271 120.846 120.570 0.010 0.000 2.179 154 I HA -0.272 3.899 4.170 0.001 0.000 0.242 154 I C 2.619 178.729 176.117 -0.012 0.000 1.088 154 I CA 1.059 62.362 61.300 0.006 0.000 1.357 154 I CB -0.183 37.813 38.000 -0.008 0.000 1.051 154 I HN 0.076 nan 8.210 nan 0.000 0.409 155 R N 1.390 121.878 120.500 -0.021 0.000 2.094 155 R HA -0.228 4.112 4.340 0.001 0.000 0.239 155 R C 2.162 178.458 176.300 -0.007 0.000 1.137 155 R CA 1.918 58.005 56.100 -0.021 0.000 0.943 155 R CB -0.612 29.675 30.300 -0.022 0.000 0.850 155 R HN 0.379 nan 8.270 nan 0.000 0.433 156 Q N -0.229 119.570 119.800 -0.002 0.000 2.124 156 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 156 Q C 2.040 178.044 176.000 0.007 0.000 0.977 156 Q CA 1.762 57.567 55.803 0.004 0.000 0.850 156 Q CB -0.016 28.725 28.738 0.005 0.000 0.901 156 Q HN 0.366 nan 8.270 nan 0.000 0.429 157 K N -0.184 120.221 120.400 0.008 0.000 2.057 157 K HA -0.090 4.230 4.320 0.001 0.000 0.206 157 K C 2.059 178.664 176.600 0.008 0.000 1.050 157 K CA 1.105 57.399 56.287 0.011 0.000 0.935 157 K CB 0.041 32.550 32.500 0.016 0.000 0.715 157 K HN 0.025 nan 8.250 nan 0.000 0.439 158 V N 1.930 121.844 119.914 0.000 0.000 2.358 158 V HA -0.221 3.900 4.120 0.001 0.000 0.246 158 V C 1.929 178.035 176.094 0.019 0.000 1.047 158 V CA 1.740 64.036 62.300 -0.008 0.000 1.035 158 V CB -0.401 31.404 31.823 -0.030 0.000 0.658 158 V HN 0.331 nan 8.190 nan 0.000 0.452 159 E N 0.459 120.672 120.200 0.021 0.000 2.110 159 E HA -0.227 4.123 4.350 0.001 0.000 0.193 159 E C 2.479 179.096 176.600 0.029 0.000 0.988 159 E CA 1.665 58.083 56.400 0.029 0.000 0.804 159 E CB -0.269 29.442 29.700 0.019 0.000 0.745 159 E HN 0.698 nan 8.360 nan 0.000 0.458 160 K N 1.369 121.782 120.400 0.022 0.000 2.057 160 K HA -0.089 4.232 4.320 0.001 0.000 0.206 160 K C 1.962 178.578 176.600 0.026 0.000 1.050 160 K CA 1.173 57.472 56.287 0.021 0.000 0.935 160 K CB -1.083 31.427 32.500 0.016 0.000 0.715 160 K HN 0.045 nan 8.250 nan 0.000 0.439 161 L N 0.782 122.022 121.223 0.028 0.000 2.017 161 L HA -0.203 4.138 4.340 0.001 0.000 0.208 161 L C 2.164 179.065 176.870 0.052 0.000 1.073 161 L CA 1.551 56.412 54.840 0.034 0.000 0.745 161 L CB -0.426 41.648 42.059 0.025 0.000 0.894 161 L HN 0.405 nan 8.230 nan 0.000 0.432 162 D N -0.658 119.785 120.400 0.071 0.000 2.219 162 D HA -0.152 4.489 4.640 0.001 0.000 0.205 162 D C 2.189 178.520 176.300 0.051 0.000 0.970 162 D CA 0.736 54.789 54.000 0.087 0.000 0.851 162 D CB -0.083 40.790 40.800 0.123 0.000 0.943 162 D HN 0.202 nan 8.370 nan 0.000 0.488 163 R N 0.339 120.863 120.500 0.039 0.000 2.066 163 R HA -0.034 4.306 4.340 0.001 0.000 0.232 163 R C 2.345 178.660 176.300 0.024 0.000 1.131 163 R CA 0.747 56.863 56.100 0.027 0.000 0.955 163 R CB -0.186 30.127 30.300 0.022 0.000 0.851 163 R HN 0.149 nan 8.270 nan 0.000 0.432 164 L N 0.639 121.878 121.223 0.026 0.000 2.056 164 L HA -0.149 4.192 4.340 0.001 0.000 0.207 164 L C 3.056 179.941 176.870 0.025 0.000 1.078 164 L CA 1.847 56.701 54.840 0.023 0.000 0.749 164 L CB -0.728 41.345 42.059 0.023 0.000 0.901 164 L HN 0.295 nan 8.230 nan 0.000 0.433 165 K N 0.568 120.988 120.400 0.033 0.000 2.103 165 K HA 0.074 4.394 4.320 0.001 0.000 0.207 165 K C 1.244 177.858 176.600 0.024 0.000 1.048 165 K CA 1.304 57.611 56.287 0.033 0.000 0.930 165 K CB -0.956 31.574 32.500 0.049 0.000 0.716 165 K HN 0.457 nan 8.250 nan 0.000 0.444 166 A N 0.000 122.833 122.820 0.022 0.000 2.254 166 A HA 0.000 4.321 4.320 0.001 0.000 0.244 166 A CA 0.000 52.045 52.037 0.014 0.000 0.836 166 A CB 0.000 19.007 19.000 0.012 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486