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 3hln_1_1 DATA FIRST_RESID 18 DATA SEQUENCE DIYSRLLKER VIFLTGQVED HMANLIVAQM LFLEAENPEK DIYLYINSPG DATA SEQUENCE GVITAGMSIY DTMQFIKPDV STICMGQAAS MGAFLLTAGA KGKRFCLPNS DATA SEQUENCE RVMIHQXXXX XXXXXXXXXI HCREILKVKG RMNELMALHT GQSLEQIERD DATA SEQUENCE TERDRFLSAP EAVEYGLVDS ILTHRN 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.281 176.300 -0.032 0.000 2.045 18 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 18 D CB 0.000 40.825 40.800 0.042 0.000 0.688 19 I N 3.220 123.715 120.570 -0.125 0.000 2.394 19 I HA -0.051 4.120 4.170 0.001 0.000 0.251 19 I C 1.133 177.148 176.117 -0.169 0.000 1.136 19 I CA 1.446 62.623 61.300 -0.205 0.000 1.425 19 I CB -0.313 37.469 38.000 -0.364 0.000 1.079 19 I HN 0.540 nan 8.210 nan 0.000 0.425 20 Y N 0.149 120.468 120.300 0.031 0.000 2.314 20 Y HA -0.115 4.436 4.550 0.001 0.000 0.293 20 Y C 2.735 178.685 175.900 0.083 0.000 1.129 20 Y CA 1.298 59.453 58.100 0.091 0.000 1.201 20 Y CB -1.042 37.468 38.460 0.085 0.000 0.999 20 Y HN 0.113 nan 8.280 nan 0.000 0.541 21 S N -0.119 115.684 115.700 0.171 0.000 2.356 21 S HA -0.208 4.262 4.470 0.001 0.000 0.223 21 S C 2.040 176.694 174.600 0.089 0.000 1.032 21 S CA 1.421 59.677 58.200 0.094 0.000 1.005 21 S CB -0.296 62.931 63.200 0.046 0.000 0.867 21 S HN 0.243 nan 8.310 nan 0.000 0.449 22 R N 1.289 121.829 120.500 0.066 0.000 2.096 22 R HA 0.112 4.453 4.340 0.001 0.000 0.235 22 R C 2.008 178.356 176.300 0.079 0.000 1.127 22 R CA 0.959 57.092 56.100 0.054 0.000 0.968 22 R CB -0.785 29.526 30.300 0.018 0.000 0.861 22 R HN 0.285 nan 8.270 nan 0.000 0.440 23 L N 0.055 121.341 121.223 0.106 0.000 2.275 23 L HA -0.105 4.235 4.340 0.001 0.000 0.215 23 L C 1.857 178.821 176.870 0.157 0.000 1.119 23 L CA 1.025 55.952 54.840 0.146 0.000 0.790 23 L CB -0.771 41.443 42.059 0.258 0.000 0.919 23 L HN 0.267 nan 8.230 nan 0.000 0.443 24 L N 0.073 121.397 121.223 0.168 0.000 2.217 24 L HA -0.148 4.193 4.340 0.001 0.000 0.211 24 L C 2.429 179.412 176.870 0.190 0.000 1.107 24 L CA 1.494 56.441 54.840 0.178 0.000 0.783 24 L CB -0.502 41.654 42.059 0.161 0.000 0.919 24 L HN 0.110 nan 8.230 nan 0.000 0.442 25 K N -0.573 119.921 120.400 0.158 0.000 2.362 25 K HA -0.181 4.139 4.320 0.001 0.000 0.200 25 K C 1.654 178.321 176.600 0.112 0.000 1.046 25 K CA 1.024 57.395 56.287 0.140 0.000 0.952 25 K CB 0.108 32.672 32.500 0.108 0.000 0.753 25 K HN 0.376 nan 8.250 nan 0.000 0.466 26 E N 0.518 120.785 120.200 0.112 0.000 2.474 26 E HA 0.020 4.370 4.350 0.001 0.000 0.195 26 E C -0.742 175.951 176.600 0.154 0.000 1.039 26 E CA -0.071 56.391 56.400 0.103 0.000 0.881 26 E CB 0.225 29.967 29.700 0.070 0.000 0.970 26 E HN 0.145 nan 8.360 nan 0.000 0.486 27 R N -0.617 119.983 120.500 0.165 0.000 3.423 27 R HA -0.122 4.219 4.340 0.001 0.000 0.271 27 R C -1.150 175.287 176.300 0.228 0.000 1.093 27 R CA 0.473 56.684 56.100 0.185 0.000 0.730 27 R CB -2.525 27.880 30.300 0.175 0.000 1.190 27 R HN -0.039 nan 8.270 nan 0.000 0.437 28 V N 1.733 121.741 119.914 0.157 0.000 2.448 28 V HA 0.576 4.696 4.120 0.001 0.000 0.295 28 V C 0.526 176.588 176.094 -0.053 0.000 1.025 28 V CA -0.569 61.774 62.300 0.071 0.000 0.859 28 V CB 2.144 33.963 31.823 -0.007 0.000 0.988 28 V HN 0.188 nan 8.190 nan 0.000 0.431 29 I N 4.454 124.952 120.570 -0.120 0.000 2.509 29 I HA 0.533 4.703 4.170 0.001 0.000 0.293 29 I C -1.113 174.870 176.117 -0.224 0.000 1.020 29 I CA -0.370 60.880 61.300 -0.084 0.000 1.088 29 I CB 2.165 40.180 38.000 0.026 0.000 1.267 29 I HN 0.411 nan 8.210 nan 0.000 0.430 30 F N 5.945 125.974 119.950 0.131 0.000 2.436 30 F HA 0.501 5.028 4.527 0.000 0.000 0.340 30 F C -0.150 175.687 175.800 0.061 0.000 1.113 30 F CA -0.589 57.483 58.000 0.120 0.000 1.022 30 F CB 1.490 40.528 39.000 0.064 0.000 1.128 30 F HN 0.212 nan 8.300 nan 0.000 0.466 31 L N 3.409 124.786 121.223 0.257 0.000 2.295 31 L HA 0.553 4.894 4.340 0.001 0.000 0.281 31 L C -0.960 176.009 176.870 0.165 0.000 1.018 31 L CA 0.070 55.008 54.840 0.163 0.000 0.841 31 L CB 0.783 42.918 42.059 0.127 0.000 1.218 31 L HN 0.619 nan 8.230 nan 0.000 0.424 32 T N 3.975 118.597 114.554 0.114 0.000 2.864 32 T HA 0.721 5.071 4.350 0.001 0.000 0.299 32 T C 0.018 174.752 174.700 0.057 0.000 1.011 32 T CA 0.171 62.324 62.100 0.089 0.000 0.975 32 T CB 1.454 70.356 68.868 0.056 0.000 0.962 32 T HN 1.041 nan 8.240 nan 0.000 0.448 33 G N 2.908 111.745 108.800 0.062 0.000 2.660 33 G HA2 -0.145 3.816 3.960 0.001 0.000 0.247 33 G HA3 -0.145 3.816 3.960 0.001 0.000 0.247 33 G C -0.841 174.085 174.900 0.044 0.000 1.328 33 G CA -1.152 43.977 45.100 0.048 0.000 0.884 33 G HN 0.709 nan 8.290 nan 0.000 0.531 34 Q N -0.454 119.367 119.800 0.035 0.000 2.320 34 Q HA 0.192 4.532 4.340 0.001 0.000 0.311 34 Q C 0.787 176.799 176.000 0.021 0.000 1.083 34 Q CA 0.364 56.183 55.803 0.026 0.000 1.001 34 Q CB 0.729 29.479 28.738 0.020 0.000 1.074 34 Q HN 0.611 nan 8.270 nan 0.000 0.379 35 V N 4.042 123.965 119.914 0.016 0.000 2.446 35 V HA 0.052 4.172 4.120 0.001 0.000 0.276 35 V C 0.597 176.686 176.094 -0.009 0.000 1.030 35 V CA 0.473 62.779 62.300 0.010 0.000 1.033 35 V CB 0.667 32.496 31.823 0.009 0.000 0.993 35 V HN 0.667 nan 8.190 nan 0.000 0.477 36 E N 3.116 123.310 120.200 -0.009 0.000 2.423 36 E HA 0.263 4.614 4.350 0.001 0.000 0.269 36 E C -0.047 176.517 176.600 -0.059 0.000 0.948 36 E CA -0.632 55.749 56.400 -0.030 0.000 0.802 36 E CB 2.323 32.018 29.700 -0.008 0.000 1.339 36 E HN 0.524 nan 8.360 nan 0.000 0.445 37 D N 0.141 120.460 120.400 -0.136 0.000 2.084 37 D HA -0.115 4.525 4.640 0.001 0.000 0.194 37 D C 1.598 177.782 176.300 -0.192 0.000 0.990 37 D CA 1.555 55.421 54.000 -0.223 0.000 0.826 37 D CB -0.125 40.437 40.800 -0.396 0.000 0.971 37 D HN 0.464 nan 8.370 nan 0.000 0.453 38 H N -0.560 118.512 119.070 0.003 0.000 2.470 38 H HA 0.007 4.564 4.556 0.001 0.000 0.289 38 H C 2.121 177.450 175.328 0.002 0.000 1.033 38 H CA 1.149 57.199 56.048 0.003 0.000 1.331 38 H CB -0.018 29.744 29.762 -0.000 0.000 1.414 38 H HN 0.200 nan 8.280 nan 0.000 0.545 39 M N -0.401 119.256 119.600 0.096 0.000 2.175 39 M HA 0.095 4.575 4.480 0.001 0.000 0.264 39 M C 2.447 178.775 176.300 0.046 0.000 1.063 39 M CA 1.742 57.075 55.300 0.055 0.000 1.119 39 M CB -0.039 32.583 32.600 0.037 0.000 1.377 39 M HN 0.123 nan 8.290 nan 0.000 0.415 40 A N 1.046 123.887 122.820 0.035 0.000 1.898 40 A HA -0.160 4.160 4.320 0.001 0.000 0.216 40 A C 2.274 179.885 177.584 0.045 0.000 1.181 40 A CA 1.922 53.980 52.037 0.035 0.000 0.620 40 A CB -1.213 17.797 19.000 0.016 0.000 0.819 40 A HN 0.733 nan 8.150 nan 0.000 0.442 41 N N -0.273 118.457 118.700 0.049 0.000 2.104 41 N HA -0.172 4.568 4.740 0.001 0.000 0.190 41 N C 1.716 177.263 175.510 0.062 0.000 1.024 41 N CA 1.711 54.798 53.050 0.063 0.000 0.853 41 N CB -0.210 38.335 38.487 0.097 0.000 1.008 41 N HN 0.342 nan 8.380 nan 0.000 0.424 42 L N 1.588 122.846 121.223 0.058 0.000 2.083 42 L HA -0.019 4.322 4.340 0.001 0.000 0.209 42 L C 2.195 179.091 176.870 0.042 0.000 1.083 42 L CA 1.033 55.897 54.840 0.040 0.000 0.752 42 L CB -0.410 41.664 42.059 0.024 0.000 0.899 42 L HN 0.191 nan 8.230 nan 0.000 0.433 43 I N -2.024 118.576 120.570 0.049 0.000 2.163 43 I HA -0.283 3.888 4.170 0.001 0.000 0.240 43 I C 2.358 178.515 176.117 0.068 0.000 1.081 43 I CA 1.233 62.568 61.300 0.058 0.000 1.353 43 I CB -0.530 37.507 38.000 0.061 0.000 1.054 43 I HN 0.020 nan 8.210 nan 0.000 0.407 44 V N 1.458 121.413 119.914 0.068 0.000 2.278 44 V HA -0.379 3.741 4.120 0.001 0.000 0.251 44 V C 2.781 178.930 176.094 0.091 0.000 1.062 44 V CA 2.242 64.589 62.300 0.078 0.000 1.038 44 V CB -1.171 30.695 31.823 0.072 0.000 0.646 44 V HN 0.537 nan 8.190 nan 0.000 0.447 45 A N -0.856 122.014 122.820 0.082 0.000 1.851 45 A HA -0.347 3.973 4.320 0.001 0.000 0.216 45 A C 2.154 179.816 177.584 0.129 0.000 1.195 45 A CA 2.331 54.423 52.037 0.092 0.000 0.622 45 A CB -0.676 18.358 19.000 0.057 0.000 0.831 45 A HN 0.636 nan 8.150 nan 0.000 0.444 46 Q N -1.024 118.838 119.800 0.104 0.000 2.112 46 Q HA -0.223 4.118 4.340 0.001 0.000 0.206 46 Q C 2.280 178.403 176.000 0.205 0.000 0.987 46 Q CA 2.025 57.917 55.803 0.149 0.000 0.858 46 Q CB -0.342 28.457 28.738 0.102 0.000 0.905 46 Q HN 0.728 nan 8.270 nan 0.000 0.420 47 M N 0.007 119.686 119.600 0.133 0.000 2.086 47 M HA -0.182 4.299 4.480 0.001 0.000 0.261 47 M C 2.202 178.561 176.300 0.099 0.000 1.067 47 M CA 1.429 56.788 55.300 0.098 0.000 1.116 47 M CB -0.345 32.297 32.600 0.070 0.000 1.348 47 M HN 0.243 nan 8.290 nan 0.000 0.407 48 L N -0.848 120.450 121.223 0.125 0.000 2.046 48 L HA -0.220 4.120 4.340 0.001 0.000 0.208 48 L C 2.539 179.480 176.870 0.118 0.000 1.077 48 L CA 1.355 56.265 54.840 0.117 0.000 0.747 48 L CB -0.776 41.365 42.059 0.137 0.000 0.896 48 L HN 0.236 nan 8.230 nan 0.000 0.432 49 F N 0.624 120.594 119.950 0.033 0.000 2.102 49 F HA -0.221 4.306 4.527 0.001 0.000 0.298 49 F C 2.241 178.053 175.800 0.020 0.000 1.105 49 F CA 1.495 59.512 58.000 0.028 0.000 1.239 49 F CB -0.189 38.831 39.000 0.034 0.000 0.991 49 F HN -0.143 nan 8.300 nan 0.000 0.474 50 L N 0.377 121.624 121.223 0.041 0.000 2.012 50 L HA -0.238 4.102 4.340 0.001 0.000 0.210 50 L C 2.625 179.400 176.870 -0.159 0.000 1.073 50 L CA 2.060 56.846 54.840 -0.090 0.000 0.748 50 L CB -0.932 41.170 42.059 0.073 0.000 0.891 50 L HN 0.321 nan 8.230 nan 0.000 0.431 51 E N 0.404 120.548 120.200 -0.093 0.000 2.070 51 E HA -0.292 4.059 4.350 0.001 0.000 0.197 51 E C 2.154 178.671 176.600 -0.138 0.000 1.004 51 E CA 1.452 57.789 56.400 -0.105 0.000 0.805 51 E CB -0.016 29.635 29.700 -0.082 0.000 0.744 51 E HN 0.468 nan 8.360 nan 0.000 0.451 52 A N 1.241 123.965 122.820 -0.160 0.000 1.948 52 A HA -0.229 4.091 4.320 0.001 0.000 0.220 52 A C 2.002 179.445 177.584 -0.234 0.000 1.177 52 A CA 1.738 53.670 52.037 -0.175 0.000 0.636 52 A CB -0.460 18.442 19.000 -0.163 0.000 0.815 52 A HN 0.278 nan 8.150 nan 0.000 0.449 53 E N -0.328 119.655 120.200 -0.360 0.000 2.028 53 E HA -0.071 4.279 4.350 0.001 0.000 0.191 53 E C 0.301 176.802 176.600 -0.166 0.000 0.988 53 E CA 0.788 57.007 56.400 -0.302 0.000 0.799 53 E CB -0.154 29.317 29.700 -0.382 0.000 0.755 53 E HN 0.538 nan 8.360 nan 0.000 0.447 54 N N -0.641 117.973 118.700 -0.143 0.000 2.519 54 N HA 0.123 4.864 4.740 0.001 0.000 0.291 54 N C -2.549 172.905 175.510 -0.093 0.000 1.107 54 N CA -1.518 51.476 53.050 -0.094 0.000 0.904 54 N CB 1.958 40.405 38.487 -0.067 0.000 1.500 54 N HN -0.275 nan 8.380 nan 0.000 0.510 55 P HA 0.153 nan 4.420 nan 0.000 0.241 55 P C 0.213 177.460 177.300 -0.089 0.000 1.191 55 P CA 0.862 63.905 63.100 -0.095 0.000 0.771 55 P CB 0.722 32.367 31.700 -0.091 0.000 0.929 56 E N -0.613 119.544 120.200 -0.072 0.000 2.364 56 E HA 0.108 4.459 4.350 0.001 0.000 0.203 56 E C 0.405 176.970 176.600 -0.059 0.000 0.888 56 E CA -0.092 56.270 56.400 -0.063 0.000 0.989 56 E CB 0.158 29.829 29.700 -0.048 0.000 0.985 56 E HN 0.227 nan 8.360 nan 0.000 0.499 57 K N 2.700 123.069 120.400 -0.050 0.000 2.412 57 K HA 0.054 4.375 4.320 0.001 0.000 0.281 57 K C -0.357 176.193 176.600 -0.083 0.000 1.027 57 K CA -0.133 56.132 56.287 -0.037 0.000 0.989 57 K CB 0.501 32.998 32.500 -0.006 0.000 0.935 57 K HN 0.005 nan 8.250 nan 0.000 0.475 58 D N 2.394 122.719 120.400 -0.125 0.000 2.419 58 D HA 0.020 4.660 4.640 0.001 0.000 0.236 58 D C 0.423 176.455 176.300 -0.446 0.000 1.165 58 D CA 0.482 54.294 54.000 -0.313 0.000 0.882 58 D CB 0.613 41.143 40.800 -0.451 0.000 1.201 58 D HN 0.284 nan 8.370 nan 0.000 0.443 59 I N 1.090 121.382 120.570 -0.464 0.000 2.525 59 I HA 0.228 4.399 4.170 0.001 0.000 0.301 59 I C -0.670 175.118 176.117 -0.548 0.000 0.992 59 I CA -0.892 60.192 61.300 -0.360 0.000 1.162 59 I CB 0.991 38.904 38.000 -0.146 0.000 1.332 59 I HN 0.160 nan 8.210 nan 0.000 0.458 60 Y N 5.531 125.821 120.300 -0.017 0.000 2.345 60 Y HA 0.447 4.997 4.550 0.001 0.000 0.331 60 Y C -0.510 175.351 175.900 -0.064 0.000 0.959 60 Y CA -0.768 57.302 58.100 -0.050 0.000 1.204 60 Y CB 1.478 39.924 38.460 -0.023 0.000 1.135 60 Y HN 0.313 nan 8.280 nan 0.000 0.477 61 L N 5.004 126.229 121.223 0.004 0.000 2.276 61 L HA 0.481 4.822 4.340 0.001 0.000 0.286 61 L C -1.524 175.325 176.870 -0.035 0.000 1.024 61 L CA -0.982 53.857 54.840 -0.002 0.000 0.826 61 L CB -0.076 41.982 42.059 -0.002 0.000 1.211 61 L HN 0.426 nan 8.230 nan 0.000 0.422 62 Y N 5.669 125.919 120.300 -0.083 0.000 2.365 62 Y HA 0.449 4.999 4.550 0.001 0.000 0.340 62 Y C 0.261 176.234 175.900 0.122 0.000 1.016 62 Y CA -0.056 58.066 58.100 0.037 0.000 1.196 62 Y CB 0.869 39.375 38.460 0.077 0.000 1.167 62 Y HN 0.418 nan 8.280 nan 0.000 0.509 63 I N 3.891 124.589 120.570 0.214 0.000 2.354 63 I HA 0.250 4.421 4.170 0.001 0.000 0.292 63 I C -0.307 175.926 176.117 0.194 0.000 0.989 63 I CA -0.636 60.770 61.300 0.178 0.000 1.188 63 I CB 1.385 39.453 38.000 0.113 0.000 1.342 63 I HN 0.566 nan 8.210 nan 0.000 0.457 64 N N 4.330 123.139 118.700 0.181 0.000 2.722 64 N HA 0.194 4.935 4.740 0.001 0.000 0.242 64 N C -1.559 174.021 175.510 0.117 0.000 1.398 64 N CA -0.132 53.008 53.050 0.149 0.000 0.755 64 N CB 1.140 39.721 38.487 0.156 0.000 1.268 64 N HN 0.558 nan 8.380 nan 0.000 0.522 65 S N 1.528 117.292 115.700 0.107 0.000 2.536 65 S HA 0.646 5.116 4.470 0.001 0.000 0.287 65 S C -2.353 172.299 174.600 0.087 0.000 1.101 65 S CA -1.407 56.846 58.200 0.088 0.000 0.950 65 S CB 1.627 64.877 63.200 0.083 0.000 1.056 65 S HN 0.289 nan 8.310 nan 0.000 0.481 66 P HA 0.282 nan 4.420 nan 0.000 0.253 66 P C 0.715 178.054 177.300 0.065 0.000 1.260 66 P CA 0.603 63.753 63.100 0.085 0.000 0.800 66 P CB -0.513 31.235 31.700 0.080 0.000 1.162 67 G N -1.270 107.558 108.800 0.047 0.000 2.710 67 G HA2 0.226 4.186 3.960 0.001 0.000 0.668 67 G HA3 0.226 4.186 3.960 0.001 0.000 0.668 67 G C -0.286 174.614 174.900 0.000 0.000 1.320 67 G CA -0.662 44.446 45.100 0.013 0.000 0.860 67 G HN 0.583 nan 8.290 nan 0.000 0.538 68 G N -2.270 106.513 108.800 -0.029 0.000 2.635 68 G HA2 0.676 4.636 3.960 0.001 0.000 0.194 68 G HA3 0.676 4.636 3.960 0.001 0.000 0.194 68 G C -0.410 174.453 174.900 -0.061 0.000 1.198 68 G CA 0.445 45.525 45.100 -0.033 0.000 0.972 68 G HN 1.741 nan 8.290 nan 0.000 0.520 69 V N 1.524 121.405 119.914 -0.056 0.000 2.599 69 V HA 0.086 4.206 4.120 0.001 0.000 0.300 69 V C 1.664 177.703 176.094 -0.092 0.000 1.034 69 V CA 0.073 62.331 62.300 -0.070 0.000 1.115 69 V CB 1.144 32.930 31.823 -0.062 0.000 0.934 69 V HN 0.540 nan 8.190 nan 0.000 0.485 70 I N 4.508 125.009 120.570 -0.116 0.000 2.179 70 I HA -0.184 3.986 4.170 0.001 0.000 0.242 70 I C 2.682 178.719 176.117 -0.134 0.000 1.088 70 I CA 2.285 63.489 61.300 -0.160 0.000 1.357 70 I CB -0.627 37.265 38.000 -0.180 0.000 1.051 70 I HN 0.969 nan 8.210 nan 0.000 0.409 71 T N -1.085 113.410 114.554 -0.098 0.000 2.720 71 T HA -0.189 4.161 4.350 0.001 0.000 0.268 71 T C 2.030 176.696 174.700 -0.056 0.000 1.037 71 T CA 1.315 63.370 62.100 -0.074 0.000 1.144 71 T CB -0.763 68.068 68.868 -0.060 0.000 0.864 71 T HN 0.266 nan 8.240 nan 0.000 0.444 72 A N 1.528 124.313 122.820 -0.058 0.000 1.933 72 A HA 0.256 4.577 4.320 0.001 0.000 0.218 72 A C 2.742 180.319 177.584 -0.012 0.000 1.175 72 A CA 1.705 53.718 52.037 -0.040 0.000 0.628 72 A CB -1.563 17.407 19.000 -0.050 0.000 0.814 72 A HN 0.666 nan 8.150 nan 0.000 0.444 73 G N -1.162 107.623 108.800 -0.025 0.000 2.403 73 G HA2 -0.114 3.847 3.960 0.001 0.000 0.216 73 G HA3 -0.114 3.847 3.960 0.001 0.000 0.216 73 G C 1.408 176.342 174.900 0.057 0.000 1.154 73 G CA 1.101 46.206 45.100 0.008 0.000 0.784 73 G HN 0.319 nan 8.290 nan 0.000 0.538 74 M N 1.496 121.095 119.600 -0.003 0.000 2.279 74 M HA 0.034 4.514 4.480 0.001 0.000 0.264 74 M C 2.652 179.035 176.300 0.138 0.000 1.062 74 M CA 0.675 56.011 55.300 0.060 0.000 1.099 74 M CB -1.115 31.464 32.600 -0.036 0.000 1.394 74 M HN 0.150 nan 8.290 nan 0.000 0.426 75 S N 0.851 116.597 115.700 0.076 0.000 2.356 75 S HA -0.067 4.403 4.470 0.001 0.000 0.223 75 S C 1.954 176.618 174.600 0.107 0.000 1.032 75 S CA 0.961 59.206 58.200 0.075 0.000 1.005 75 S CB -0.134 63.088 63.200 0.037 0.000 0.867 75 S HN 0.317 nan 8.310 nan 0.000 0.449 76 I N 0.660 121.298 120.570 0.113 0.000 2.127 76 I HA -0.190 3.980 4.170 0.001 0.000 0.241 76 I C 2.131 178.341 176.117 0.154 0.000 1.075 76 I CA 1.589 62.960 61.300 0.119 0.000 1.334 76 I CB -1.554 36.515 38.000 0.115 0.000 1.040 76 I HN 0.322 nan 8.210 nan 0.000 0.405 77 Y N 2.278 122.639 120.300 0.102 0.000 2.053 77 Y HA -0.312 4.239 4.550 0.001 0.000 0.277 77 Y C 2.455 178.429 175.900 0.124 0.000 1.159 77 Y CA 2.156 60.340 58.100 0.140 0.000 1.125 77 Y CB -0.290 38.316 38.460 0.243 0.000 0.969 77 Y HN 0.183 nan 8.280 nan 0.000 0.492 78 D N -0.876 119.726 120.400 0.336 0.000 2.178 78 D HA -0.143 4.497 4.640 0.001 0.000 0.201 78 D C 2.087 178.463 176.300 0.126 0.000 0.980 78 D CA 1.826 55.956 54.000 0.216 0.000 0.842 78 D CB -0.314 40.605 40.800 0.197 0.000 0.948 78 D HN 0.433 nan 8.370 nan 0.000 0.472 79 T N 0.505 115.130 114.554 0.119 0.000 2.821 79 T HA -0.077 4.273 4.350 0.001 0.000 0.267 79 T C 2.136 176.894 174.700 0.097 0.000 1.046 79 T CA 0.710 62.900 62.100 0.149 0.000 1.139 79 T CB -0.033 68.907 68.868 0.120 0.000 0.871 79 T HN 0.147 nan 8.240 nan 0.000 0.454 80 M N 0.937 120.537 119.600 -0.000 0.000 2.086 80 M HA -0.126 4.354 4.480 0.001 0.000 0.261 80 M C 2.559 178.804 176.300 -0.092 0.000 1.067 80 M CA 1.383 56.636 55.300 -0.077 0.000 1.116 80 M CB -0.295 32.211 32.600 -0.157 0.000 1.348 80 M HN 0.096 nan 8.290 nan 0.000 0.407 81 Q N -0.773 118.955 119.800 -0.120 0.000 2.230 81 Q HA -0.081 4.260 4.340 0.001 0.000 0.202 81 Q C 1.845 177.868 176.000 0.039 0.000 0.963 81 Q CA 1.301 57.060 55.803 -0.073 0.000 0.866 81 Q CB -0.663 28.021 28.738 -0.090 0.000 0.931 81 Q HN 0.520 nan 8.270 nan 0.000 0.452 82 F N 2.416 122.335 119.950 -0.052 0.000 2.118 82 F HA 0.064 4.592 4.527 0.001 0.000 0.293 82 F C 1.177 176.960 175.800 -0.028 0.000 1.102 82 F CA -0.168 57.817 58.000 -0.025 0.000 1.247 82 F CB -0.133 38.864 39.000 -0.005 0.000 1.017 82 F HN -0.013 nan 8.300 nan 0.000 0.475 83 I N 0.536 120.958 120.570 -0.246 0.000 2.752 83 I HA 0.014 4.185 4.170 0.001 0.000 0.287 83 I C 1.491 177.437 176.117 -0.286 0.000 1.188 83 I CA -0.202 60.882 61.300 -0.360 0.000 1.427 83 I CB 0.771 38.692 38.000 -0.131 0.000 1.365 83 I HN 0.209 nan 8.210 nan 0.000 0.585 84 K N 4.802 125.029 120.400 -0.288 0.000 2.057 84 K HA 0.092 4.412 4.320 0.001 0.000 0.207 84 K C -1.514 174.999 176.600 -0.146 0.000 1.049 84 K CA 0.502 56.666 56.287 -0.204 0.000 0.931 84 K CB -1.043 31.348 32.500 -0.181 0.000 0.714 84 K HN 0.609 nan 8.250 nan 0.000 0.440 85 P HA -0.019 nan 4.420 nan 0.000 0.267 85 P C -1.137 176.087 177.300 -0.127 0.000 1.200 85 P CA 0.206 63.231 63.100 -0.124 0.000 0.772 85 P CB 0.426 32.052 31.700 -0.124 0.000 0.855 86 D N 0.750 121.074 120.400 -0.128 0.000 2.350 86 D HA 0.137 4.777 4.640 0.001 0.000 0.249 86 D C -0.288 175.910 176.300 -0.171 0.000 1.119 86 D CA 0.147 54.071 54.000 -0.127 0.000 0.886 86 D CB 0.468 41.206 40.800 -0.104 0.000 1.195 86 D HN -0.059 nan 8.370 nan 0.000 0.437 87 V N 2.265 122.091 119.914 -0.147 0.000 2.333 87 V HA 0.142 4.262 4.120 0.001 0.000 0.274 87 V C 0.531 176.546 176.094 -0.132 0.000 1.028 87 V CA -0.553 61.652 62.300 -0.158 0.000 0.851 87 V CB 1.328 33.082 31.823 -0.115 0.000 1.000 87 V HN 0.446 nan 8.190 nan 0.000 0.456 88 S N 4.037 119.644 115.700 -0.156 0.000 2.528 88 S HA 0.386 4.856 4.470 0.001 0.000 0.277 88 S C 0.419 175.023 174.600 0.007 0.000 1.297 88 S CA -0.383 57.812 58.200 -0.009 0.000 1.052 88 S CB 0.523 63.794 63.200 0.118 0.000 0.917 88 S HN 0.957 nan 8.310 nan 0.000 0.492 89 T N 3.729 118.297 114.554 0.024 0.000 2.788 89 T HA 0.568 4.919 4.350 0.001 0.000 0.296 89 T C -0.256 174.457 174.700 0.022 0.000 1.009 89 T CA -0.697 61.397 62.100 -0.011 0.000 0.949 89 T CB -0.068 68.779 68.868 -0.035 0.000 0.946 89 T HN 0.472 nan 8.240 nan 0.000 0.453 90 I N 3.362 123.866 120.570 -0.111 0.000 2.321 90 I HA 0.345 4.516 4.170 0.001 0.000 0.291 90 I C 0.498 176.585 176.117 -0.049 0.000 0.998 90 I CA -0.938 60.277 61.300 -0.143 0.000 1.227 90 I CB 1.165 38.802 38.000 -0.604 0.000 1.368 90 I HN 0.718 nan 8.210 nan 0.000 0.466 91 C N 9.415 128.745 119.300 0.050 0.000 2.307 91 C HA 0.732 5.192 4.460 0.001 0.000 0.340 91 C C 0.146 175.211 174.990 0.126 0.000 1.275 91 C CA -0.597 58.476 59.018 0.093 0.000 1.811 91 C CB -0.193 27.596 27.740 0.081 0.000 2.372 91 C HN 0.862 nan 8.230 nan 0.000 0.531 92 M N 6.382 126.082 119.600 0.166 0.000 2.393 92 M HA 0.662 5.143 4.480 0.001 0.000 0.299 92 M C 0.564 176.947 176.300 0.138 0.000 1.103 92 M CA 0.468 55.869 55.300 0.168 0.000 0.910 92 M CB 1.741 34.486 32.600 0.241 0.000 1.659 92 M HN 1.100 nan 8.290 nan 0.000 0.445 93 G N 2.869 111.733 108.800 0.106 0.000 5.306 93 G HA2 -0.302 3.658 3.960 0.001 0.000 0.318 93 G HA3 -0.302 3.658 3.960 0.001 0.000 0.318 93 G C -0.283 174.674 174.900 0.095 0.000 1.413 93 G CA 0.857 46.010 45.100 0.089 0.000 0.981 93 G HN 1.294 nan 8.290 nan 0.000 0.788 94 Q N -0.900 118.966 119.800 0.110 0.000 2.391 94 Q HA 0.739 5.080 4.340 0.001 0.000 0.279 94 Q C -0.983 175.088 176.000 0.119 0.000 1.028 94 Q CA -0.377 55.501 55.803 0.125 0.000 0.836 94 Q CB 1.996 30.820 28.738 0.143 0.000 1.414 94 Q HN 1.859 nan 8.270 nan 0.000 0.397 95 A N 1.356 124.245 122.820 0.114 0.000 2.409 95 A HA 0.839 5.160 4.320 0.001 0.000 0.300 95 A C -0.960 176.675 177.584 0.085 0.000 1.273 95 A CA -0.110 51.984 52.037 0.096 0.000 0.774 95 A CB 0.911 19.960 19.000 0.081 0.000 1.144 95 A HN 0.880 nan 8.150 nan 0.000 0.472 96 A N 2.432 125.303 122.820 0.085 0.000 2.365 96 A HA 0.847 5.167 4.320 0.001 0.000 0.318 96 A C 0.905 178.520 177.584 0.053 0.000 1.091 96 A CA 0.302 52.379 52.037 0.067 0.000 0.763 96 A CB 0.465 19.524 19.000 0.099 0.000 1.248 96 A HN 2.652 nan 8.150 nan 0.000 0.442 97 S N 2.086 117.806 115.700 0.034 0.000 4.137 97 S HA -0.428 4.042 4.470 0.001 0.000 0.541 97 S C 1.456 176.069 174.600 0.021 0.000 1.855 97 S CA 2.415 60.593 58.200 -0.037 0.000 4.197 97 S CB -1.459 61.609 63.200 -0.219 0.000 0.627 97 S HN 1.869 nan 8.310 nan 0.000 0.490 98 M N 3.302 122.883 119.600 -0.030 0.000 2.260 98 M HA 0.090 4.570 4.480 0.001 0.000 0.261 98 M C 2.037 178.401 176.300 0.108 0.000 1.066 98 M CA 2.409 57.709 55.300 0.000 0.000 1.082 98 M CB -1.428 31.128 32.600 -0.072 0.000 1.388 98 M HN 0.734 nan 8.290 nan 0.000 0.419 99 G N -0.981 107.871 108.800 0.085 0.000 2.464 99 G HA2 -0.120 3.840 3.960 0.001 0.000 0.214 99 G HA3 -0.120 3.840 3.960 0.001 0.000 0.214 99 G C 1.581 176.549 174.900 0.114 0.000 1.218 99 G CA 1.125 46.286 45.100 0.101 0.000 0.794 99 G HN 0.646 nan 8.290 nan 0.000 0.542 100 A N 0.374 123.252 122.820 0.098 0.000 1.915 100 A HA -0.153 4.168 4.320 0.001 0.000 0.220 100 A C 2.234 179.879 177.584 0.101 0.000 1.198 100 A CA 2.047 54.132 52.037 0.079 0.000 0.647 100 A CB -0.742 18.291 19.000 0.054 0.000 0.825 100 A HN 0.459 nan 8.150 nan 0.000 0.456 101 F N 0.128 120.078 119.950 -0.001 0.000 2.102 101 F HA -0.149 4.379 4.527 0.000 0.000 0.298 101 F C 2.004 177.819 175.800 0.025 0.000 1.105 101 F CA 1.999 60.002 58.000 0.006 0.000 1.239 101 F CB -0.190 38.802 39.000 -0.012 0.000 0.991 101 F HN 0.161 nan 8.300 nan 0.000 0.474 102 L N -0.573 120.818 121.223 0.280 0.000 2.056 102 L HA -0.181 4.159 4.340 0.001 0.000 0.207 102 L C 2.365 179.238 176.870 0.004 0.000 1.078 102 L CA 0.660 55.607 54.840 0.180 0.000 0.749 102 L CB -0.820 41.355 42.059 0.193 0.000 0.901 102 L HN 0.270 nan 8.230 nan 0.000 0.433 103 L N -0.389 120.842 121.223 0.012 0.000 1.990 103 L HA -0.266 4.074 4.340 0.001 0.000 0.213 103 L C 2.491 179.297 176.870 -0.107 0.000 1.072 103 L CA 2.424 57.248 54.840 -0.027 0.000 0.755 103 L CB -1.091 40.974 42.059 0.010 0.000 0.889 103 L HN 0.155 nan 8.230 nan 0.000 0.432 104 T N -1.059 113.408 114.554 -0.145 0.000 2.962 104 T HA -0.011 4.339 4.350 0.001 0.000 0.270 104 T C 1.590 176.001 174.700 -0.482 0.000 1.088 104 T CA 0.907 62.876 62.100 -0.218 0.000 1.127 104 T CB -0.331 68.441 68.868 -0.160 0.000 0.883 104 T HN 0.545 nan 8.240 nan 0.000 0.493 105 A N 0.379 122.848 122.820 -0.586 0.000 2.235 105 A HA 0.477 4.798 4.320 0.001 0.000 0.208 105 A C 1.328 178.580 177.584 -0.553 0.000 1.172 105 A CA 0.362 51.837 52.037 -0.936 0.000 0.786 105 A CB -0.670 18.096 19.000 -0.390 0.000 0.804 105 A HN 0.542 nan 8.150 nan 0.000 0.479 106 G N -1.040 107.570 108.800 -0.316 0.000 2.606 106 G HA2 0.467 4.427 3.960 0.001 0.000 0.252 106 G HA3 0.467 4.427 3.960 0.001 0.000 0.252 106 G C 0.400 175.225 174.900 -0.126 0.000 1.206 106 G CA 0.009 45.002 45.100 -0.180 0.000 0.861 106 G HN 0.821 nan 8.290 nan 0.000 0.561 107 A N 0.614 123.379 122.820 -0.092 0.000 2.566 107 A HA 0.356 4.677 4.320 0.001 0.000 0.245 107 A C 0.899 178.444 177.584 -0.065 0.000 1.056 107 A CA 0.104 52.105 52.037 -0.062 0.000 0.757 107 A CB -0.035 18.926 19.000 -0.066 0.000 0.979 107 A HN 0.790 nan 8.150 nan 0.000 0.508 108 K N 2.607 122.984 120.400 -0.037 0.000 2.550 108 K HA 0.248 4.568 4.320 0.001 0.000 0.280 108 K C 1.331 177.885 176.600 -0.077 0.000 0.987 108 K CA 1.626 57.883 56.287 -0.050 0.000 1.048 108 K CB -0.271 32.212 32.500 -0.028 0.000 0.879 108 K HN 1.899 nan 8.250 nan 0.000 0.491 109 G N 3.721 112.448 108.800 -0.121 0.000 2.212 109 G HA2 -0.327 3.633 3.960 0.001 0.000 0.266 109 G HA3 -0.327 3.633 3.960 0.001 0.000 0.266 109 G C 0.364 175.131 174.900 -0.221 0.000 0.978 109 G CA 0.766 45.782 45.100 -0.140 0.000 0.632 109 G HN 0.631 nan 8.290 nan 0.000 0.537 110 K N -0.156 120.105 120.400 -0.231 0.000 2.506 110 K HA 0.219 4.539 4.320 0.001 0.000 0.204 110 K C 0.514 176.936 176.600 -0.297 0.000 1.045 110 K CA -0.396 55.804 56.287 -0.144 0.000 1.074 110 K CB 0.887 33.423 32.500 0.060 0.000 0.842 110 K HN 0.259 nan 8.250 nan 0.000 0.514 111 R N 0.837 121.000 120.500 -0.560 0.000 2.229 111 R HA 0.397 4.737 4.340 0.001 0.000 0.332 111 R C -0.916 175.046 176.300 -0.562 0.000 0.989 111 R CA -0.336 55.543 56.100 -0.369 0.000 0.842 111 R CB 0.612 30.775 30.300 -0.228 0.000 1.119 111 R HN -0.109 nan 8.270 nan 0.000 0.456 112 F N 0.800 120.726 119.950 -0.040 0.000 2.577 112 F HA 0.487 5.014 4.527 0.001 0.000 0.318 112 F C 0.019 175.803 175.800 -0.026 0.000 1.065 112 F CA -0.825 57.156 58.000 -0.032 0.000 0.929 112 F CB 1.746 40.720 39.000 -0.043 0.000 1.237 112 F HN 0.337 nan 8.300 nan 0.000 0.468 113 C N 2.530 121.942 119.300 0.187 0.000 2.507 113 C HA 0.710 5.171 4.460 0.001 0.000 0.319 113 C C -0.256 174.797 174.990 0.106 0.000 1.208 113 C CA -0.971 58.117 59.018 0.116 0.000 1.619 113 C CB 1.287 29.074 27.740 0.079 0.000 2.230 113 C HN 0.610 nan 8.230 nan 0.000 0.492 114 L N 4.366 125.640 121.223 0.084 0.000 2.375 114 L HA 0.324 4.664 4.340 0.001 0.000 0.271 114 L C -1.444 175.451 176.870 0.042 0.000 1.107 114 L CA -1.248 53.627 54.840 0.058 0.000 0.806 114 L CB 0.930 43.031 42.059 0.070 0.000 1.146 114 L HN 0.455 nan 8.230 nan 0.000 0.447 115 P HA -0.129 nan 4.420 nan 0.000 0.216 115 P C 0.438 177.750 177.300 0.020 0.000 1.153 115 P CA 1.334 64.440 63.100 0.011 0.000 0.858 115 P CB 0.174 31.864 31.700 -0.016 0.000 0.789 116 N N -1.042 117.670 118.700 0.021 0.000 2.276 116 N HA 0.055 4.796 4.740 0.001 0.000 0.212 116 N C 0.282 175.811 175.510 0.031 0.000 1.127 116 N CA 0.181 53.243 53.050 0.020 0.000 0.834 116 N CB 0.040 38.536 38.487 0.014 0.000 1.014 116 N HN 0.238 nan 8.380 nan 0.000 0.491 117 S N 1.304 117.032 115.700 0.047 0.000 2.634 117 S HA 0.484 4.954 4.470 0.001 0.000 0.261 117 S C 0.374 175.015 174.600 0.068 0.000 1.271 117 S CA -0.676 57.562 58.200 0.064 0.000 0.985 117 S CB 1.475 64.723 63.200 0.081 0.000 0.968 117 S HN 0.399 nan 8.310 nan 0.000 0.568 118 R N -0.760 119.798 120.500 0.096 0.000 2.626 118 R HA 0.686 5.026 4.340 0.001 0.000 0.274 118 R C -2.072 174.339 176.300 0.185 0.000 1.031 118 R CA -0.944 55.239 56.100 0.139 0.000 0.898 118 R CB 1.136 31.517 30.300 0.134 0.000 1.222 118 R HN 0.458 nan 8.270 nan 0.000 0.455 119 V N 3.621 123.631 119.914 0.160 0.000 2.732 119 V HA 0.600 4.720 4.120 0.001 0.000 0.310 119 V C 0.028 176.129 176.094 0.013 0.000 1.053 119 V CA -0.854 61.498 62.300 0.086 0.000 0.957 119 V CB 1.776 33.615 31.823 0.028 0.000 1.018 119 V HN 0.793 nan 8.190 nan 0.000 0.452 120 M N 4.857 124.396 119.600 -0.101 0.000 2.484 120 M HA 0.635 5.115 4.480 0.001 0.000 0.289 120 M C -1.928 174.281 176.300 -0.152 0.000 1.206 120 M CA -0.643 54.460 55.300 -0.329 0.000 0.892 120 M CB 2.295 34.511 32.600 -0.640 0.000 1.712 120 M HN 0.710 nan 8.290 nan 0.000 0.462 121 I N 2.597 123.073 120.570 -0.157 0.000 2.448 121 I HA 0.552 4.723 4.170 0.001 0.000 0.281 121 I C -0.703 175.444 176.117 0.049 0.000 1.027 121 I CA -0.470 60.804 61.300 -0.044 0.000 1.111 121 I CB 1.150 39.101 38.000 -0.081 0.000 1.236 121 I HN 0.752 nan 8.210 nan 0.000 0.452 122 H N 3.757 122.771 119.070 -0.092 0.000 3.150 122 H HA 0.663 5.220 4.556 0.000 0.000 0.270 122 H C -1.874 173.422 175.328 -0.053 0.000 1.573 122 H CA -0.727 55.278 56.048 -0.072 0.000 1.195 122 H CB 1.820 31.526 29.762 -0.093 0.000 1.874 122 H HN 0.578 nan 8.280 nan 0.000 0.691 138 H N 0.545 119.606 119.070 -0.015 0.000 2.491 138 H HA 0.016 4.572 4.556 0.000 0.000 0.290 138 H C 2.001 177.318 175.328 -0.018 0.000 1.050 138 H CA 1.839 57.877 56.048 -0.017 0.000 1.309 138 H CB 0.493 30.246 29.762 -0.015 0.000 1.392 138 H HN 0.438 nan 8.280 nan 0.000 0.554 139 C N -0.222 119.134 119.300 0.094 0.000 2.820 139 C HA 0.150 4.610 4.460 0.001 0.000 0.323 139 C C 2.661 177.663 174.990 0.019 0.000 1.279 139 C CA -0.224 58.822 59.018 0.047 0.000 1.790 139 C CB -0.300 27.462 27.740 0.037 0.000 2.328 139 C HN 0.445 nan 8.230 nan 0.000 0.579 140 R N 0.863 121.368 120.500 0.008 0.000 2.062 140 R HA -0.112 4.229 4.340 0.001 0.000 0.231 140 R C 2.087 178.381 176.300 -0.010 0.000 1.136 140 R CA 1.749 57.846 56.100 -0.005 0.000 0.948 140 R CB -0.449 29.843 30.300 -0.013 0.000 0.845 140 R HN 0.426 nan 8.270 nan 0.000 0.430 141 E N 1.118 121.309 120.200 -0.014 0.000 2.160 141 E HA -0.190 4.160 4.350 0.001 0.000 0.195 141 E C 1.636 178.226 176.600 -0.016 0.000 0.991 141 E CA 1.019 57.407 56.400 -0.019 0.000 0.810 141 E CB -0.156 29.529 29.700 -0.025 0.000 0.742 141 E HN 0.129 nan 8.360 nan 0.000 0.466 142 I N 0.027 120.594 120.570 -0.005 0.000 2.179 142 I HA -0.219 3.951 4.170 0.001 0.000 0.242 142 I C 2.034 178.139 176.117 -0.020 0.000 1.088 142 I CA 1.172 62.464 61.300 -0.013 0.000 1.357 142 I CB -0.211 37.787 38.000 -0.004 0.000 1.051 142 I HN 0.204 nan 8.210 nan 0.000 0.409 143 L N -0.343 120.872 121.223 -0.013 0.000 2.201 143 L HA -0.193 4.147 4.340 0.001 0.000 0.212 143 L C 2.466 179.326 176.870 -0.016 0.000 1.105 143 L CA 1.019 55.852 54.840 -0.013 0.000 0.775 143 L CB -0.605 41.450 42.059 -0.007 0.000 0.913 143 L HN 0.214 nan 8.230 nan 0.000 0.440 144 K N 0.182 120.570 120.400 -0.019 0.000 2.007 144 K HA -0.127 4.194 4.320 0.001 0.000 0.206 144 K C 2.075 178.658 176.600 -0.030 0.000 1.047 144 K CA 1.224 57.498 56.287 -0.021 0.000 0.937 144 K CB 0.041 32.528 32.500 -0.022 0.000 0.718 144 K HN 0.049 nan 8.250 nan 0.000 0.438 145 V N 1.877 121.767 119.914 -0.040 0.000 2.231 145 V HA -0.313 3.807 4.120 0.001 0.000 0.248 145 V C 2.400 178.456 176.094 -0.063 0.000 1.054 145 V CA 2.177 64.441 62.300 -0.060 0.000 1.015 145 V CB -0.532 31.247 31.823 -0.072 0.000 0.638 145 V HN 0.425 nan 8.190 nan 0.000 0.444 146 K N 0.038 120.407 120.400 -0.052 0.000 2.071 146 K HA -0.265 4.055 4.320 0.001 0.000 0.217 146 K C 2.109 178.695 176.600 -0.023 0.000 1.054 146 K CA 2.211 58.472 56.287 -0.042 0.000 0.937 146 K CB -0.853 31.630 32.500 -0.028 0.000 0.719 146 K HN 0.532 nan 8.250 nan 0.000 0.454 147 G N 0.465 109.256 108.800 -0.016 0.000 2.421 147 G HA2 -0.307 3.653 3.960 0.001 0.000 0.216 147 G HA3 -0.307 3.653 3.960 0.001 0.000 0.216 147 G C 1.532 176.433 174.900 0.003 0.000 1.171 147 G CA 1.062 46.160 45.100 -0.003 0.000 0.775 147 G HN 0.262 nan 8.290 nan 0.000 0.543 148 R N 0.108 120.602 120.500 -0.010 0.000 2.105 148 R HA -0.000 4.340 4.340 0.001 0.000 0.239 148 R C 2.570 178.884 176.300 0.023 0.000 1.135 148 R CA 1.364 57.462 56.100 -0.003 0.000 0.967 148 R CB -0.525 29.760 30.300 -0.026 0.000 0.861 148 R HN 0.294 nan 8.270 nan 0.000 0.442 149 M N 0.667 120.270 119.600 0.006 0.000 2.059 149 M HA -0.148 4.332 4.480 0.001 0.000 0.259 149 M C 1.788 178.197 176.300 0.182 0.000 1.072 149 M CA 1.646 56.998 55.300 0.086 0.000 1.117 149 M CB -1.362 31.203 32.600 -0.059 0.000 1.320 149 M HN 0.190 nan 8.290 nan 0.000 0.408 150 N N 0.703 119.460 118.700 0.095 0.000 2.091 150 N HA -0.203 4.538 4.740 0.001 0.000 0.193 150 N C 1.662 177.219 175.510 0.079 0.000 1.021 150 N CA 1.575 54.678 53.050 0.088 0.000 0.862 150 N CB -0.359 38.159 38.487 0.051 0.000 1.018 150 N HN 0.514 nan 8.380 nan 0.000 0.429 151 E N 0.665 120.901 120.200 0.060 0.000 2.031 151 E HA -0.102 4.248 4.350 0.001 0.000 0.193 151 E C 2.214 178.843 176.600 0.049 0.000 0.994 151 E CA 0.746 57.171 56.400 0.041 0.000 0.800 151 E CB -0.163 29.553 29.700 0.027 0.000 0.752 151 E HN 0.287 nan 8.360 nan 0.000 0.447 152 L N 0.338 121.611 121.223 0.085 0.000 2.131 152 L HA -0.180 4.160 4.340 0.001 0.000 0.210 152 L C 2.594 179.507 176.870 0.072 0.000 1.092 152 L CA 0.591 55.486 54.840 0.091 0.000 0.759 152 L CB -0.250 41.889 42.059 0.134 0.000 0.903 152 L HN 0.267 nan 8.230 nan 0.000 0.435 153 M N -0.669 118.973 119.600 0.069 0.000 2.077 153 M HA -0.166 4.314 4.480 0.001 0.000 0.261 153 M C 2.592 178.926 176.300 0.058 0.000 1.070 153 M CA 1.995 57.316 55.300 0.035 0.000 1.125 153 M CB -0.821 31.848 32.600 0.115 0.000 1.339 153 M HN 0.317 nan 8.290 nan 0.000 0.409 154 A N 0.183 123.032 122.820 0.049 0.000 1.877 154 A HA -0.195 4.126 4.320 0.001 0.000 0.216 154 A C 2.207 179.786 177.584 -0.008 0.000 1.186 154 A CA 1.528 53.574 52.037 0.015 0.000 0.620 154 A CB -1.076 17.929 19.000 0.009 0.000 0.822 154 A HN 0.511 nan 8.150 nan 0.000 0.443 155 L N -1.743 119.469 121.223 -0.018 0.000 2.131 155 L HA -0.189 4.151 4.340 0.001 0.000 0.210 155 L C 2.478 179.281 176.870 -0.111 0.000 1.092 155 L CA 1.744 56.539 54.840 -0.075 0.000 0.759 155 L CB -0.296 41.701 42.059 -0.104 0.000 0.903 155 L HN 0.484 nan 8.230 nan 0.000 0.435 156 H N -1.162 117.881 119.070 -0.044 0.000 2.431 156 H HA -0.010 4.546 4.556 0.000 0.000 0.295 156 H C 2.243 177.535 175.328 -0.060 0.000 1.038 156 H CA 1.865 57.877 56.048 -0.060 0.000 1.360 156 H CB -0.019 29.684 29.762 -0.097 0.000 1.433 156 H HN 0.515 nan 8.280 nan 0.000 0.536 157 T N -3.091 111.507 114.554 0.073 0.000 2.937 157 T HA 0.147 4.497 4.350 0.001 0.000 0.260 157 T C 1.768 176.448 174.700 -0.034 0.000 1.051 157 T CA 1.168 63.281 62.100 0.020 0.000 1.141 157 T CB 0.045 68.929 68.868 0.026 0.000 0.879 157 T HN 0.440 nan 8.240 nan 0.000 0.459 158 G N 0.550 109.323 108.800 -0.046 0.000 2.184 158 G HA2 -0.153 3.807 3.960 0.001 0.000 0.206 158 G HA3 -0.153 3.807 3.960 0.001 0.000 0.206 158 G C -0.001 174.843 174.900 -0.092 0.000 0.995 158 G CA -0.231 44.830 45.100 -0.066 0.000 0.651 158 G HN 0.585 nan 8.290 nan 0.000 0.511 159 Q N 0.930 120.661 119.800 -0.116 0.000 2.396 159 Q HA 0.540 4.880 4.340 0.001 0.000 0.221 159 Q C 0.981 176.936 176.000 -0.076 0.000 1.025 159 Q CA 0.501 56.218 55.803 -0.143 0.000 0.946 159 Q CB 1.183 29.799 28.738 -0.203 0.000 1.224 159 Q HN 0.800 nan 8.270 nan 0.000 0.539 160 S N -0.334 115.326 115.700 -0.066 0.000 2.601 160 S HA 0.207 4.677 4.470 0.001 0.000 0.271 160 S C 1.206 175.798 174.600 -0.015 0.000 1.305 160 S CA -0.582 57.597 58.200 -0.035 0.000 1.022 160 S CB 0.606 63.788 63.200 -0.030 0.000 0.940 160 S HN 0.476 nan 8.310 nan 0.000 0.525 161 L N 1.656 122.877 121.223 -0.003 0.000 2.042 161 L HA -0.105 4.235 4.340 0.001 0.000 0.210 161 L C 2.728 179.607 176.870 0.016 0.000 1.076 161 L CA 1.681 56.528 54.840 0.012 0.000 0.749 161 L CB -0.850 41.216 42.059 0.010 0.000 0.893 161 L HN 0.692 nan 8.230 nan 0.000 0.432 162 E N -0.396 119.809 120.200 0.008 0.000 2.108 162 E HA -0.341 4.009 4.350 0.001 0.000 0.203 162 E C 2.171 178.783 176.600 0.020 0.000 1.022 162 E CA 1.844 58.251 56.400 0.011 0.000 0.823 162 E CB -0.370 29.332 29.700 0.004 0.000 0.744 162 E HN 0.516 nan 8.360 nan 0.000 0.456 163 Q N 0.452 120.262 119.800 0.017 0.000 2.062 163 Q HA 0.033 4.373 4.340 0.001 0.000 0.196 163 Q C 2.251 178.297 176.000 0.077 0.000 0.967 163 Q CA 0.842 56.664 55.803 0.033 0.000 0.832 163 Q CB -0.195 28.541 28.738 -0.002 0.000 0.899 163 Q HN 0.289 nan 8.270 nan 0.000 0.442 164 I N 0.429 121.045 120.570 0.077 0.000 2.226 164 I HA -0.285 3.886 4.170 0.001 0.000 0.245 164 I C 2.009 178.179 176.117 0.089 0.000 1.100 164 I CA 1.387 62.760 61.300 0.121 0.000 1.374 164 I CB -0.259 37.805 38.000 0.108 0.000 1.057 164 I HN 0.371 nan 8.210 nan 0.000 0.413 165 E N 0.454 120.690 120.200 0.059 0.000 2.023 165 E HA -0.299 4.051 4.350 0.001 0.000 0.196 165 E C 2.302 178.929 176.600 0.044 0.000 1.003 165 E CA 1.386 57.813 56.400 0.044 0.000 0.809 165 E CB -0.212 29.506 29.700 0.030 0.000 0.755 165 E HN 0.329 nan 8.360 nan 0.000 0.449 166 R N 0.762 121.289 120.500 0.045 0.000 2.080 166 R HA -0.200 4.140 4.340 0.001 0.000 0.236 166 R C 1.460 177.790 176.300 0.049 0.000 1.137 166 R CA 2.161 58.286 56.100 0.042 0.000 0.943 166 R CB -0.087 30.238 30.300 0.042 0.000 0.846 166 R HN 0.113 nan 8.270 nan 0.000 0.431 167 D N -0.810 119.634 120.400 0.074 0.000 2.234 167 D HA -0.083 4.557 4.640 0.001 0.000 0.205 167 D C 1.849 178.170 176.300 0.035 0.000 0.962 167 D CA 1.660 55.702 54.000 0.070 0.000 0.855 167 D CB -0.131 40.760 40.800 0.151 0.000 0.951 167 D HN 0.473 nan 8.370 nan 0.000 0.500 168 T N -1.291 113.293 114.554 0.051 0.000 2.812 168 T HA -0.049 4.302 4.350 0.001 0.000 0.264 168 T C 1.711 176.436 174.700 0.042 0.000 1.042 168 T CA 0.597 62.723 62.100 0.043 0.000 1.140 168 T CB -0.062 68.838 68.868 0.052 0.000 0.870 168 T HN -0.034 nan 8.240 nan 0.000 0.445 169 E N 1.368 121.589 120.200 0.035 0.000 2.106 169 E HA -0.022 4.328 4.350 0.001 0.000 0.192 169 E C 1.378 177.988 176.600 0.017 0.000 0.984 169 E CA 0.381 56.799 56.400 0.030 0.000 0.806 169 E CB -0.120 29.594 29.700 0.024 0.000 0.750 169 E HN 0.547 nan 8.360 nan 0.000 0.458 170 R N 2.111 122.616 120.500 0.009 0.000 2.401 170 R HA -0.016 4.324 4.340 0.001 0.000 0.299 170 R C -0.916 175.359 176.300 -0.042 0.000 1.064 170 R CA 0.010 56.104 56.100 -0.009 0.000 1.000 170 R CB 0.351 30.651 30.300 -0.000 0.000 0.973 170 R HN -0.272 nan 8.270 nan 0.000 0.438 171 D N 4.363 124.717 120.400 -0.076 0.000 2.564 171 D HA 0.142 4.783 4.640 0.001 0.000 0.226 171 D C 0.101 176.290 176.300 -0.185 0.000 1.149 171 D CA -0.051 53.845 54.000 -0.173 0.000 0.994 171 D CB 0.423 41.067 40.800 -0.261 0.000 1.029 171 D HN 0.372 nan 8.370 nan 0.000 0.517 172 R N 0.623 121.016 120.500 -0.178 0.000 2.517 172 R HA 0.602 4.943 4.340 0.001 0.000 0.250 172 R C -0.603 175.540 176.300 -0.262 0.000 1.213 172 R CA -0.323 55.706 56.100 -0.119 0.000 1.146 172 R CB 0.702 30.954 30.300 -0.080 0.000 1.279 172 R HN 0.069 nan 8.270 nan 0.000 0.597 173 F N -0.134 119.777 119.950 -0.065 0.000 2.613 173 F HA 0.501 5.028 4.527 0.001 0.000 0.314 173 F C -0.884 174.877 175.800 -0.065 0.000 1.075 173 F CA -0.650 57.315 58.000 -0.058 0.000 0.945 173 F CB 1.766 40.743 39.000 -0.038 0.000 1.310 173 F HN 0.117 nan 8.300 nan 0.000 0.467 174 L N 2.052 123.386 121.223 0.185 0.000 2.439 174 L HA 0.444 4.784 4.340 0.001 0.000 0.270 174 L C -0.308 176.626 176.870 0.106 0.000 0.972 174 L CA -0.815 54.075 54.840 0.082 0.000 0.836 174 L CB 2.097 44.144 42.059 -0.020 0.000 1.255 174 L HN 0.689 nan 8.230 nan 0.000 0.404 175 S N 1.445 117.191 115.700 0.076 0.000 2.596 175 S HA 0.346 4.816 4.470 0.001 0.000 0.260 175 S C 1.349 175.982 174.600 0.054 0.000 1.336 175 S CA 0.021 58.256 58.200 0.057 0.000 0.993 175 S CB 1.488 64.711 63.200 0.039 0.000 0.923 175 S HN 0.717 nan 8.310 nan 0.000 0.567 176 A N 2.022 124.871 122.820 0.049 0.000 1.884 176 A HA -0.047 4.273 4.320 0.001 0.000 0.219 176 A C 0.169 177.781 177.584 0.046 0.000 1.197 176 A CA 1.807 53.873 52.037 0.049 0.000 0.637 176 A CB -2.207 16.821 19.000 0.045 0.000 0.827 176 A HN 0.825 nan 8.150 nan 0.000 0.450 177 P HA -0.141 nan 4.420 nan 0.000 0.217 177 P C 1.072 178.402 177.300 0.051 0.000 1.150 177 P CA 1.400 64.525 63.100 0.042 0.000 0.832 177 P CB -0.192 31.529 31.700 0.035 0.000 0.787 178 E N 0.107 120.339 120.200 0.054 0.000 2.110 178 E HA -0.130 4.220 4.350 0.001 0.000 0.193 178 E C 2.163 178.815 176.600 0.086 0.000 0.988 178 E CA 1.234 57.674 56.400 0.067 0.000 0.804 178 E CB -0.434 29.300 29.700 0.056 0.000 0.745 178 E HN 0.202 nan 8.360 nan 0.000 0.458 179 A N 0.687 123.547 122.820 0.067 0.000 2.014 179 A HA -0.078 4.242 4.320 0.001 0.000 0.218 179 A C 2.368 180.007 177.584 0.090 0.000 1.163 179 A CA 0.739 52.820 52.037 0.073 0.000 0.652 179 A CB -0.156 18.872 19.000 0.047 0.000 0.808 179 A HN 0.089 nan 8.150 nan 0.000 0.449 180 V N -0.205 119.749 119.914 0.066 0.000 2.407 180 V HA -0.198 3.922 4.120 0.001 0.000 0.245 180 V C 2.445 178.572 176.094 0.055 0.000 1.041 180 V CA 2.004 64.330 62.300 0.043 0.000 1.040 180 V CB -0.552 31.287 31.823 0.026 0.000 0.671 180 V HN 0.803 nan 8.190 nan 0.000 0.455 181 E N -0.438 119.805 120.200 0.072 0.000 2.160 181 E HA -0.295 4.055 4.350 0.001 0.000 0.195 181 E C 2.072 178.725 176.600 0.088 0.000 0.991 181 E CA 1.653 58.094 56.400 0.069 0.000 0.810 181 E CB -0.251 29.495 29.700 0.076 0.000 0.742 181 E HN 0.693 nan 8.360 nan 0.000 0.466 182 Y N -0.531 119.770 120.300 0.002 0.000 2.457 182 Y HA 0.070 4.620 4.550 0.000 0.000 0.292 182 Y C 1.538 177.434 175.900 -0.006 0.000 1.125 182 Y CA 1.495 59.596 58.100 0.001 0.000 1.254 182 Y CB 0.448 38.912 38.460 0.006 0.000 1.012 182 Y HN 0.254 nan 8.280 nan 0.000 0.555 183 G N -0.465 108.384 108.800 0.083 0.000 2.195 183 G HA2 -0.327 3.633 3.960 0.001 0.000 0.246 183 G HA3 -0.327 3.633 3.960 0.001 0.000 0.246 183 G C 1.130 176.066 174.900 0.060 0.000 0.984 183 G CA 0.412 45.525 45.100 0.023 0.000 0.633 183 G HN 0.410 nan 8.290 nan 0.000 0.525 184 L N -0.015 121.297 121.223 0.148 0.000 2.043 184 L HA 0.049 4.389 4.340 0.001 0.000 0.212 184 L C 1.774 178.649 176.870 0.008 0.000 1.075 184 L CA 2.248 57.145 54.840 0.096 0.000 0.752 184 L CB -0.362 41.755 42.059 0.097 0.000 0.891 184 L HN 0.647 nan 8.230 nan 0.000 0.432 185 V N -6.424 113.487 119.914 -0.005 0.000 3.141 185 V HA 0.360 4.480 4.120 0.001 0.000 0.312 185 V C -0.012 176.024 176.094 -0.097 0.000 1.157 185 V CA -0.923 61.336 62.300 -0.070 0.000 1.041 185 V CB 1.681 33.472 31.823 -0.054 0.000 1.071 185 V HN -0.090 nan 8.190 nan 0.000 0.441 186 D N 0.730 121.009 120.400 -0.200 0.000 2.202 186 D HA 0.155 4.795 4.640 0.001 0.000 0.214 186 D C 0.876 177.090 176.300 -0.143 0.000 0.967 186 D CA 1.647 55.526 54.000 -0.203 0.000 0.871 186 D CB 0.612 41.211 40.800 -0.335 0.000 1.020 186 D HN 0.660 nan 8.370 nan 0.000 0.474 187 S N -0.748 114.849 115.700 -0.172 0.000 2.556 187 S HA 0.501 4.971 4.470 0.001 0.000 0.271 187 S C -1.317 173.358 174.600 0.126 0.000 1.135 187 S CA -0.800 57.401 58.200 0.002 0.000 0.858 187 S CB 1.100 64.347 63.200 0.078 0.000 1.114 187 S HN -0.013 nan 8.310 nan 0.000 0.468 188 I N 3.461 124.105 120.570 0.123 0.000 2.395 188 I HA 0.319 4.489 4.170 0.001 0.000 0.289 188 I C -0.349 175.850 176.117 0.137 0.000 1.023 188 I CA -0.586 60.785 61.300 0.119 0.000 1.350 188 I CB 0.939 38.975 38.000 0.060 0.000 1.409 188 I HN 0.476 nan 8.210 nan 0.000 0.507 189 L N 6.294 127.588 121.223 0.118 0.000 2.290 189 L HA 0.254 4.595 4.340 0.001 0.000 0.284 189 L C 0.778 177.620 176.870 -0.047 0.000 1.078 189 L CA 0.234 55.084 54.840 0.017 0.000 0.815 189 L CB 1.179 43.210 42.059 -0.046 0.000 1.162 189 L HN 0.747 nan 8.230 nan 0.000 0.435 190 T N 0.230 114.719 114.554 -0.109 0.000 3.075 190 T HA 0.231 4.581 4.350 0.001 0.000 0.251 190 T C -0.043 174.309 174.700 -0.581 0.000 0.979 190 T CA 0.136 62.053 62.100 -0.305 0.000 1.033 190 T CB 0.339 69.040 68.868 -0.279 0.000 1.104 190 T HN 0.422 nan 8.240 nan 0.000 0.473 191 H N 0.958 120.031 119.070 0.005 0.000 2.974 191 H HA 0.563 5.120 4.556 0.001 0.000 0.366 191 H C -0.643 174.674 175.328 -0.017 0.000 1.155 191 H CA -1.135 54.912 56.048 -0.003 0.000 1.186 191 H CB 1.725 31.488 29.762 0.001 0.000 1.799 191 H HN -0.019 nan 8.280 nan 0.000 0.541 192 R N 1.366 121.935 120.500 0.114 0.000 2.698 192 R HA 0.015 4.356 4.340 0.001 0.000 0.266 192 R C -0.297 176.025 176.300 0.036 0.000 1.026 192 R CA 0.145 56.267 56.100 0.038 0.000 1.102 192 R CB 0.086 30.398 30.300 0.020 0.000 0.978 192 R HN 0.619 nan 8.270 nan 0.000 0.436 193 N N 0.000 118.705 118.700 0.008 0.000 1.763 193 N HA 0.000 4.740 4.740 0.001 0.000 0.220 193 N CA 0.000 53.055 53.050 0.009 0.000 0.885 193 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667