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 2uxc_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.402 176.300 0.170 0.000 2.045 5 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 5 D CB 0.000 40.712 40.800 -0.147 0.000 0.688 6 F N 1.386 121.340 119.950 0.006 0.000 2.394 6 F HA 0.438 4.965 4.527 0.000 0.000 0.340 6 F C 0.850 176.654 175.800 0.008 0.000 1.105 6 F CA -0.548 57.457 58.000 0.008 0.000 1.124 6 F CB 1.927 40.934 39.000 0.011 0.000 1.145 6 F HN 0.099 nan 8.300 nan 0.000 0.505 7 E N 2.646 122.943 120.200 0.161 0.000 2.207 7 E HA 0.265 4.615 4.350 0.000 0.000 0.270 7 E C -1.311 175.302 176.600 0.022 0.000 0.927 7 E CA -0.649 55.795 56.400 0.073 0.000 0.799 7 E CB 1.528 31.257 29.700 0.047 0.000 1.172 7 E HN 0.594 nan 8.360 nan 0.000 0.404 8 E N 2.766 122.981 120.200 0.025 0.000 2.176 8 E HA 0.331 4.681 4.350 0.000 0.000 0.267 8 E C -1.105 175.498 176.600 0.006 0.000 0.893 8 E CA -0.624 55.782 56.400 0.010 0.000 0.761 8 E CB 1.874 31.590 29.700 0.027 0.000 1.133 8 E HN 0.199 nan 8.360 nan 0.000 0.409 9 K N 2.756 123.154 120.400 -0.003 0.000 2.426 9 K HA 0.353 4.673 4.320 0.000 0.000 0.254 9 K C -0.750 175.852 176.600 0.004 0.000 0.936 9 K CA -0.569 55.717 56.287 -0.002 0.000 0.801 9 K CB 2.047 34.540 32.500 -0.012 0.000 1.139 9 K HN 0.349 nan 8.250 nan 0.000 0.424 10 M N 6.184 125.790 119.600 0.011 0.000 2.094 10 M HA 0.122 4.602 4.480 0.000 0.000 0.348 10 M C 0.378 176.686 176.300 0.014 0.000 1.267 10 M CA -0.455 54.858 55.300 0.021 0.000 1.125 10 M CB 0.435 33.051 32.600 0.027 0.000 1.527 10 M HN 0.660 nan 8.290 nan 0.000 0.447 11 I N 5.231 125.805 120.570 0.008 0.000 2.142 11 I HA -0.129 4.041 4.170 0.000 0.000 0.240 11 I C 0.754 176.871 176.117 -0.001 0.000 1.078 11 I CA 1.215 62.508 61.300 -0.012 0.000 1.343 11 I CB -0.927 37.047 38.000 -0.042 0.000 1.046 11 I HN 0.658 nan 8.210 nan 0.000 0.405 12 L N -0.498 120.741 121.223 0.026 0.000 2.866 12 L HA 0.495 4.835 4.340 0.000 0.000 0.262 12 L C -1.159 175.770 176.870 0.098 0.000 0.986 12 L CA -1.282 53.584 54.840 0.043 0.000 0.925 12 L CB 1.399 43.468 42.059 0.016 0.000 1.484 12 L HN 0.141 nan 8.230 nan 0.000 0.414 13 I N 0.069 120.700 120.570 0.102 0.000 2.582 13 I HA 0.877 5.047 4.170 0.000 0.000 0.292 13 I C -0.465 175.740 176.117 0.148 0.000 1.066 13 I CA -0.685 60.704 61.300 0.149 0.000 1.053 13 I CB 2.272 40.348 38.000 0.127 0.000 1.241 13 I HN 0.937 nan 8.210 nan 0.000 0.421 14 R N 3.745 124.354 120.500 0.181 0.000 2.837 14 R HA 0.635 4.975 4.340 0.000 0.000 0.271 14 R C -1.065 175.276 176.300 0.068 0.000 0.993 14 R CA -1.070 55.101 56.100 0.118 0.000 0.931 14 R CB 1.994 32.354 30.300 0.100 0.000 1.206 14 R HN 0.650 nan 8.270 nan 0.000 0.474 15 R N 2.318 122.775 120.500 -0.072 0.000 2.335 15 R HA 0.180 4.520 4.340 0.000 0.000 0.302 15 R C -0.849 175.314 176.300 -0.228 0.000 1.147 15 R CA -0.156 55.715 56.100 -0.381 0.000 1.111 15 R CB 0.925 30.924 30.300 -0.502 0.000 1.122 15 R HN 0.969 nan 8.270 nan 0.000 0.557 16 T N 0.067 114.532 114.554 -0.148 0.000 2.788 16 T HA 0.685 5.035 4.350 0.000 0.000 0.287 16 T C 0.156 174.884 174.700 0.045 0.000 1.007 16 T CA -0.529 61.556 62.100 -0.025 0.000 1.005 16 T CB 1.544 70.416 68.868 0.008 0.000 1.012 16 T HN 0.496 nan 8.240 nan 0.000 0.530 17 A N 1.052 123.920 122.820 0.080 0.000 2.498 17 A HA 0.792 5.112 4.320 0.000 0.000 0.298 17 A C -0.363 177.212 177.584 -0.016 0.000 1.075 17 A CA -1.173 50.915 52.037 0.086 0.000 0.714 17 A CB 1.633 20.729 19.000 0.161 0.000 1.299 17 A HN 1.086 nan 8.150 nan 0.000 0.407 18 R N 1.756 122.203 120.500 -0.089 0.000 2.795 18 R HA 0.689 5.029 4.340 0.000 0.000 0.275 18 R C -1.404 174.825 176.300 -0.118 0.000 0.981 18 R CA -0.788 55.266 56.100 -0.078 0.000 0.917 18 R CB 1.313 31.577 30.300 -0.060 0.000 1.202 18 R HN 0.662 nan 8.270 nan 0.000 0.469 19 M N 2.469 122.020 119.600 -0.081 0.000 2.363 19 M HA 0.425 4.905 4.480 0.000 0.000 0.343 19 M C -0.553 175.704 176.300 -0.071 0.000 1.165 19 M CA -0.476 54.773 55.300 -0.084 0.000 1.046 19 M CB 1.691 34.257 32.600 -0.057 0.000 1.648 19 M HN 0.602 nan 8.290 nan 0.000 0.452 20 Q N 0.330 120.085 119.800 -0.075 0.000 2.590 20 Q HA 0.675 5.015 4.340 0.000 0.000 0.295 20 Q C -1.014 174.955 176.000 -0.052 0.000 0.973 20 Q CA -0.707 55.062 55.803 -0.057 0.000 0.768 20 Q CB 2.026 30.728 28.738 -0.061 0.000 1.479 20 Q HN 0.840 nan 8.270 nan 0.000 0.419 21 A N -0.209 122.588 122.820 -0.038 0.000 2.448 21 A HA 0.490 4.810 4.320 0.000 0.000 0.239 21 A C 1.169 178.730 177.584 -0.038 0.000 1.080 21 A CA 1.489 53.507 52.037 -0.032 0.000 0.779 21 A CB -0.485 18.500 19.000 -0.024 0.000 1.026 21 A HN 1.172 nan 8.150 nan 0.000 0.499 22 G N -0.107 108.673 108.800 -0.033 0.000 3.206 22 G HA2 0.258 4.218 3.960 0.000 0.000 0.217 22 G HA3 0.258 4.218 3.960 0.000 0.000 0.217 22 G C 1.425 176.297 174.900 -0.046 0.000 1.350 22 G CA 0.921 46.000 45.100 -0.034 0.000 0.836 22 G HN 2.930 nan 8.290 nan 0.000 0.548 23 G N -0.724 108.034 108.800 -0.069 0.000 2.398 23 G HA2 0.495 4.455 3.960 0.000 0.000 0.251 23 G HA3 0.495 4.455 3.960 0.000 0.000 0.251 23 G C -0.964 173.840 174.900 -0.161 0.000 1.277 23 G CA -0.002 45.042 45.100 -0.094 0.000 0.927 23 G HN 0.881 nan 8.290 nan 0.000 0.477 24 R N 0.904 121.257 120.500 -0.245 0.000 2.267 24 R HA 0.489 4.829 4.340 0.000 0.000 0.319 24 R C -0.420 175.463 176.300 -0.696 0.000 1.067 24 R CA -0.416 55.413 56.100 -0.451 0.000 0.936 24 R CB 0.762 30.732 30.300 -0.550 0.000 1.006 24 R HN 0.187 nan 8.270 nan 0.000 0.452 25 R N 3.666 123.855 120.500 -0.519 0.000 2.255 25 R HA 0.297 4.637 4.340 0.000 0.000 0.326 25 R C -0.357 175.697 176.300 -0.410 0.000 0.986 25 R CA -0.443 55.416 56.100 -0.403 0.000 0.847 25 R CB 0.637 30.831 30.300 -0.177 0.000 1.111 25 R HN 0.460 nan 8.270 nan 0.000 0.452 26 F N 1.459 121.382 119.950 -0.045 0.000 2.380 26 F HA 0.570 5.097 4.527 0.000 0.000 0.319 26 F C 1.094 176.823 175.800 -0.119 0.000 1.113 26 F CA -0.602 57.324 58.000 -0.123 0.000 1.056 26 F CB 1.153 40.052 39.000 -0.168 0.000 1.289 26 F HN 0.199 nan 8.300 nan 0.000 0.515 27 R N 0.454 120.931 120.500 -0.038 0.000 2.692 27 R HA 0.525 4.865 4.340 0.000 0.000 0.269 27 R C -2.331 173.767 176.300 -0.336 0.000 1.030 27 R CA -0.687 55.389 56.100 -0.039 0.000 0.882 27 R CB 1.477 31.786 30.300 0.015 0.000 1.250 27 R HN 0.520 nan 8.270 nan 0.000 0.465 28 F N 0.035 120.006 119.950 0.035 0.000 2.532 28 F HA 0.637 5.164 4.527 0.000 0.000 0.321 28 F C 0.622 176.402 175.800 -0.034 0.000 1.089 28 F CA -0.648 57.360 58.000 0.013 0.000 0.926 28 F CB 2.618 41.622 39.000 0.006 0.000 1.168 28 F HN 0.581 nan 8.300 nan 0.000 0.459 29 G N 0.823 109.714 108.800 0.152 0.000 2.470 29 G HA2 0.704 4.664 3.960 0.000 0.000 0.320 29 G HA3 0.704 4.664 3.960 0.000 0.000 0.320 29 G C -1.759 173.241 174.900 0.167 0.000 1.245 29 G CA -0.893 44.202 45.100 -0.009 0.000 0.935 29 G HN 0.873 nan 8.290 nan 0.000 0.476 30 A N 2.707 125.565 122.820 0.064 0.000 2.359 30 A HA 0.714 5.034 4.320 0.000 0.000 0.303 30 A C -0.806 176.996 177.584 0.363 0.000 1.066 30 A CA -0.531 51.632 52.037 0.211 0.000 0.730 30 A CB 1.341 20.410 19.000 0.115 0.000 1.211 30 A HN 0.673 nan 8.150 nan 0.000 0.439 31 L N 3.411 124.856 121.223 0.369 0.000 2.272 31 L HA 0.625 4.965 4.340 0.000 0.000 0.289 31 L C -1.150 175.799 176.870 0.132 0.000 1.032 31 L CA -0.585 54.420 54.840 0.277 0.000 0.810 31 L CB 1.542 43.623 42.059 0.038 0.000 1.205 31 L HN 0.495 nan 8.230 nan 0.000 0.422 32 V N 5.005 124.988 119.914 0.116 0.000 2.577 32 V HA 0.383 4.503 4.120 0.000 0.000 0.303 32 V C -0.213 175.899 176.094 0.029 0.000 1.042 32 V CA -0.653 61.686 62.300 0.065 0.000 0.872 32 V CB 2.447 34.315 31.823 0.076 0.000 0.998 32 V HN 0.403 nan 8.190 nan 0.000 0.423 33 V N 5.309 125.221 119.914 -0.004 0.000 2.472 33 V HA 0.634 4.754 4.120 0.000 0.000 0.290 33 V C -0.247 175.811 176.094 -0.061 0.000 1.037 33 V CA -0.543 61.734 62.300 -0.037 0.000 0.908 33 V CB 1.754 33.549 31.823 -0.046 0.000 0.985 33 V HN 0.587 nan 8.190 nan 0.000 0.454 34 V N 3.169 123.011 119.914 -0.120 0.000 2.638 34 V HA 0.949 5.069 4.120 0.000 0.000 0.306 34 V C 0.371 176.258 176.094 -0.345 0.000 1.052 34 V CA -0.051 62.131 62.300 -0.197 0.000 0.885 34 V CB 1.707 33.400 31.823 -0.217 0.000 0.999 34 V HN 1.091 nan 8.190 nan 0.000 0.424 35 G N 2.210 110.831 108.800 -0.298 0.000 2.695 35 G HA2 0.604 4.564 3.960 0.000 0.000 0.290 35 G HA3 0.604 4.564 3.960 0.000 0.000 0.290 35 G C -0.542 174.305 174.900 -0.089 0.000 1.410 35 G CA -0.023 44.901 45.100 -0.294 0.000 0.844 35 G HN 0.672 nan 8.290 nan 0.000 0.478 36 D N -1.989 118.448 120.400 0.062 0.000 2.407 36 D HA 0.068 4.708 4.640 0.000 0.000 0.208 36 D C 1.196 177.562 176.300 0.110 0.000 1.083 36 D CA -0.337 53.806 54.000 0.239 0.000 0.844 36 D CB 0.203 41.238 40.800 0.391 0.000 0.967 36 D HN 0.541 nan 8.370 nan 0.000 0.506 37 R N -1.384 119.148 120.500 0.054 0.000 3.989 37 R HA -0.214 4.126 4.340 0.000 0.000 0.377 37 R C 0.440 176.761 176.300 0.035 0.000 1.158 37 R CA 1.138 57.256 56.100 0.031 0.000 1.035 37 R CB -2.057 28.261 30.300 0.029 0.000 1.557 37 R HN 0.192 nan 8.270 nan 0.000 0.551 38 Q N -0.304 119.528 119.800 0.053 0.000 2.219 38 Q HA 0.268 4.608 4.340 0.000 0.000 0.209 38 Q C 0.960 176.983 176.000 0.038 0.000 0.854 38 Q CA 0.980 56.810 55.803 0.045 0.000 0.960 38 Q CB 1.541 30.315 28.738 0.060 0.000 1.116 38 Q HN 0.502 nan 8.270 nan 0.000 0.500 39 G N 0.396 109.214 108.800 0.030 0.000 2.143 39 G HA2 -0.193 3.767 3.960 0.000 0.000 0.175 39 G HA3 -0.193 3.767 3.960 0.000 0.000 0.175 39 G C -0.268 174.644 174.900 0.020 0.000 1.004 39 G CA -0.581 44.529 45.100 0.016 0.000 0.671 39 G HN 0.144 nan 8.290 nan 0.000 0.512 40 R N -0.068 120.449 120.500 0.029 0.000 2.476 40 R HA 0.633 4.973 4.340 0.000 0.000 0.305 40 R C -0.229 176.010 176.300 -0.102 0.000 0.965 40 R CA -0.451 55.657 56.100 0.014 0.000 0.867 40 R CB 2.507 32.889 30.300 0.138 0.000 1.176 40 R HN 0.492 nan 8.270 nan 0.000 0.447 41 V N -0.893 118.950 119.914 -0.119 0.000 2.962 41 V HA 0.977 5.097 4.120 0.000 0.000 0.313 41 V C -0.057 175.941 176.094 -0.160 0.000 1.099 41 V CA -1.004 61.194 62.300 -0.171 0.000 0.971 41 V CB 2.185 33.944 31.823 -0.106 0.000 1.028 41 V HN 0.808 nan 8.190 nan 0.000 0.430 42 G N 1.297 109.989 108.800 -0.180 0.000 2.706 42 G HA2 0.676 4.636 3.960 0.000 0.000 0.297 42 G HA3 0.676 4.636 3.960 0.000 0.000 0.297 42 G C -1.948 172.909 174.900 -0.071 0.000 1.403 42 G CA -0.740 44.289 45.100 -0.118 0.000 0.954 42 G HN 0.859 nan 8.290 nan 0.000 0.500 43 L N 0.967 122.183 121.223 -0.013 0.000 2.362 43 L HA 0.874 5.214 4.340 0.000 0.000 0.271 43 L C 0.102 177.030 176.870 0.097 0.000 1.002 43 L CA -0.803 54.055 54.840 0.031 0.000 0.818 43 L CB 2.209 44.295 42.059 0.045 0.000 1.298 43 L HN 0.777 nan 8.230 nan 0.000 0.420 44 G N 2.464 111.344 108.800 0.133 0.000 2.701 44 G HA2 0.500 4.460 3.960 0.000 0.000 0.300 44 G HA3 0.500 4.460 3.960 0.000 0.000 0.300 44 G C -2.145 172.934 174.900 0.299 0.000 1.410 44 G CA -0.271 44.963 45.100 0.223 0.000 1.014 44 G HN 0.311 nan 8.290 nan 0.000 0.509 45 F N 2.819 122.833 119.950 0.107 0.000 2.430 45 F HA 0.703 5.230 4.527 0.000 0.000 0.362 45 F C 0.285 176.140 175.800 0.091 0.000 1.103 45 F CA -1.377 56.667 58.000 0.073 0.000 1.045 45 F CB 1.439 40.467 39.000 0.047 0.000 1.276 45 F HN 0.613 nan 8.300 nan 0.000 0.444 46 G N 4.401 113.143 108.800 -0.097 0.000 2.420 46 G HA2 0.631 4.591 3.960 0.000 0.000 0.331 46 G HA3 0.631 4.591 3.960 0.000 0.000 0.331 46 G C -1.483 173.271 174.900 -0.244 0.000 1.168 46 G CA -0.792 44.284 45.100 -0.040 0.000 0.936 46 G HN 0.465 nan 8.290 nan 0.000 0.479 47 K N -0.215 120.089 120.400 -0.161 0.000 2.375 47 K HA 0.857 5.177 4.320 0.000 0.000 0.249 47 K C -0.327 176.284 176.600 0.019 0.000 0.942 47 K CA -0.401 55.814 56.287 -0.120 0.000 0.806 47 K CB 2.643 35.034 32.500 -0.182 0.000 1.227 47 K HN 0.882 nan 8.250 nan 0.000 0.430 48 A N 1.147 124.016 122.820 0.082 0.000 2.566 48 A HA 0.513 4.833 4.320 0.000 0.000 0.290 48 A C -2.453 175.251 177.584 0.199 0.000 1.071 48 A CA -1.089 51.012 52.037 0.106 0.000 0.658 48 A CB 0.732 19.776 19.000 0.073 0.000 1.285 48 A HN 0.518 nan 8.150 nan 0.000 0.427 49 P HA 0.026 nan 4.420 nan 0.000 0.234 49 P C 0.039 177.493 177.300 0.257 0.000 1.167 49 P CA 1.110 64.362 63.100 0.253 0.000 0.763 49 P CB 0.351 32.141 31.700 0.151 0.000 0.835 50 E N -1.254 118.989 120.200 0.071 0.000 2.266 50 E HA 0.200 4.550 4.350 0.000 0.000 0.268 50 E C 0.806 177.222 176.600 -0.307 0.000 0.879 50 E CA -0.788 55.497 56.400 -0.192 0.000 0.762 50 E CB 2.778 32.410 29.700 -0.113 0.000 1.199 50 E HN -0.348 nan 8.360 nan 0.000 0.422 51 V N 4.023 123.559 119.914 -0.630 0.000 2.219 51 V HA -0.221 3.899 4.120 0.000 0.000 0.248 51 V C -1.163 174.831 176.094 -0.167 0.000 1.053 51 V CA 2.135 64.188 62.300 -0.410 0.000 1.009 51 V CB -1.169 30.403 31.823 -0.418 0.000 0.636 51 V HN 0.640 nan 8.190 nan 0.000 0.445 52 P HA -0.205 nan 4.420 nan 0.000 0.214 52 P C 2.012 179.282 177.300 -0.051 0.000 1.169 52 P CA 1.665 64.717 63.100 -0.081 0.000 0.908 52 P CB -0.110 31.542 31.700 -0.080 0.000 0.791 53 L N -1.435 119.757 121.223 -0.053 0.000 2.043 53 L HA -0.269 4.071 4.340 0.000 0.000 0.212 53 L C 2.403 179.276 176.870 0.005 0.000 1.075 53 L CA 1.796 56.622 54.840 -0.022 0.000 0.752 53 L CB -1.041 41.010 42.059 -0.013 0.000 0.891 53 L HN -0.033 nan 8.230 nan 0.000 0.432 54 A N -0.564 122.261 122.820 0.009 0.000 1.851 54 A HA -0.188 4.132 4.320 0.000 0.000 0.216 54 A C 2.258 179.869 177.584 0.045 0.000 1.195 54 A CA 2.039 54.099 52.037 0.037 0.000 0.622 54 A CB -1.001 18.033 19.000 0.058 0.000 0.831 54 A HN 0.192 nan 8.150 nan 0.000 0.444 55 V N -0.019 119.913 119.914 0.029 0.000 2.231 55 V HA -0.379 3.741 4.120 0.000 0.000 0.248 55 V C 2.741 178.862 176.094 0.045 0.000 1.054 55 V CA 2.649 64.972 62.300 0.040 0.000 1.015 55 V CB -1.088 30.744 31.823 0.015 0.000 0.638 55 V HN 0.730 nan 8.190 nan 0.000 0.444 56 Q N 0.491 120.303 119.800 0.021 0.000 2.047 56 Q HA -0.300 4.040 4.340 0.000 0.000 0.211 56 Q C 2.256 178.274 176.000 0.031 0.000 1.005 56 Q CA 2.595 58.405 55.803 0.012 0.000 0.866 56 Q CB -0.458 28.270 28.738 -0.017 0.000 0.938 56 Q HN 0.586 nan 8.270 nan 0.000 0.414 57 K N -1.062 119.361 120.400 0.040 0.000 2.063 57 K HA -0.183 4.137 4.320 0.000 0.000 0.208 57 K C 1.915 178.598 176.600 0.139 0.000 1.048 57 K CA 1.233 57.558 56.287 0.063 0.000 0.928 57 K CB -0.362 32.225 32.500 0.146 0.000 0.713 57 K HN 0.332 nan 8.250 nan 0.000 0.442 58 A N 0.679 123.613 122.820 0.190 0.000 1.851 58 A HA -0.128 4.192 4.320 0.000 0.000 0.216 58 A C 2.381 180.069 177.584 0.173 0.000 1.195 58 A CA 2.104 54.285 52.037 0.240 0.000 0.622 58 A CB -1.538 17.565 19.000 0.172 0.000 0.831 58 A HN 0.520 nan 8.150 nan 0.000 0.444 59 G N -1.485 107.383 108.800 0.113 0.000 2.505 59 G HA2 -0.365 3.595 3.960 0.000 0.000 0.220 59 G HA3 -0.365 3.595 3.960 0.000 0.000 0.220 59 G C 1.563 176.520 174.900 0.094 0.000 1.145 59 G CA 1.584 46.737 45.100 0.088 0.000 0.761 59 G HN 0.642 nan 8.290 nan 0.000 0.571 60 Y N 0.662 120.915 120.300 -0.078 0.000 2.145 60 Y HA -0.155 4.395 4.550 0.000 0.000 0.286 60 Y C 2.568 178.379 175.900 -0.147 0.000 1.145 60 Y CA 1.333 59.336 58.100 -0.162 0.000 1.148 60 Y CB -0.588 37.679 38.460 -0.321 0.000 0.981 60 Y HN 0.269 nan 8.280 nan 0.000 0.507 61 Y N -0.043 120.159 120.300 -0.164 0.000 2.242 61 Y HA -0.073 4.477 4.550 0.000 0.000 0.291 61 Y C 2.733 178.552 175.900 -0.135 0.000 1.137 61 Y CA 1.038 58.992 58.100 -0.243 0.000 1.181 61 Y CB -1.255 37.164 38.460 -0.068 0.000 0.989 61 Y HN 0.240 nan 8.280 nan 0.000 0.527 62 A N 0.160 123.032 122.820 0.085 0.000 1.940 62 A HA -0.233 4.087 4.320 0.000 0.000 0.219 62 A C 2.244 179.814 177.584 -0.022 0.000 1.176 62 A CA 1.819 53.877 52.037 0.036 0.000 0.631 62 A CB -0.568 18.448 19.000 0.026 0.000 0.814 62 A HN 0.350 nan 8.150 nan 0.000 0.446 63 R N -0.125 120.364 120.500 -0.018 0.000 2.120 63 R HA -0.049 4.291 4.340 0.000 0.000 0.234 63 R C 0.981 177.291 176.300 0.017 0.000 1.123 63 R CA 1.025 57.144 56.100 0.032 0.000 0.975 63 R CB -0.089 30.278 30.300 0.112 0.000 0.866 63 R HN 0.606 nan 8.270 nan 0.000 0.446 64 R N 0.244 120.712 120.500 -0.054 0.000 2.549 64 R HA 0.194 4.534 4.340 0.000 0.000 0.259 64 R C -0.130 176.161 176.300 -0.015 0.000 1.095 64 R CA -0.663 55.414 56.100 -0.039 0.000 1.148 64 R CB -0.072 30.173 30.300 -0.092 0.000 1.181 64 R HN 0.010 nan 8.270 nan 0.000 0.571 65 N N -0.263 118.434 118.700 -0.006 0.000 2.699 65 N HA -0.136 4.604 4.740 0.000 0.000 0.257 65 N C -1.268 174.233 175.510 -0.015 0.000 1.077 65 N CA 0.457 53.502 53.050 -0.008 0.000 0.702 65 N CB -0.302 38.186 38.487 0.001 0.000 0.886 65 N HN 0.502 nan 8.380 nan 0.000 0.549 66 M N 0.681 120.276 119.600 -0.009 0.000 2.537 66 M HA 0.575 5.055 4.480 0.000 0.000 0.324 66 M C -0.046 176.245 176.300 -0.014 0.000 1.187 66 M CA -0.958 54.331 55.300 -0.018 0.000 0.993 66 M CB 1.805 34.416 32.600 0.019 0.000 1.666 66 M HN 0.031 nan 8.290 nan 0.000 0.461 67 V N 1.155 121.054 119.914 -0.025 0.000 2.656 67 V HA 0.370 4.490 4.120 0.000 0.000 0.307 67 V C -0.516 175.572 176.094 -0.010 0.000 1.051 67 V CA -0.790 61.499 62.300 -0.019 0.000 0.893 67 V CB 1.973 33.779 31.823 -0.029 0.000 0.999 67 V HN 0.789 nan 8.190 nan 0.000 0.426 68 E N 2.979 123.178 120.200 -0.002 0.000 1.993 68 E HA 0.380 4.730 4.350 0.000 0.000 0.271 68 E C -0.778 175.818 176.600 -0.008 0.000 1.008 68 E CA -0.273 56.130 56.400 0.004 0.000 0.814 68 E CB 1.015 30.722 29.700 0.012 0.000 1.098 68 E HN 0.493 nan 8.360 nan 0.000 0.407 69 V N 7.250 127.156 119.914 -0.013 0.000 2.415 69 V HA 0.174 4.294 4.120 0.000 0.000 0.267 69 V C -1.887 174.191 176.094 -0.026 0.000 1.042 69 V CA -1.403 60.882 62.300 -0.024 0.000 1.000 69 V CB 0.696 32.503 31.823 -0.026 0.000 1.015 69 V HN 0.658 nan 8.190 nan 0.000 0.478 70 P HA 0.162 nan 4.420 nan 0.000 0.244 70 P C 0.069 177.343 177.300 -0.045 0.000 1.723 70 P CA 0.034 63.109 63.100 -0.041 0.000 1.110 70 P CB -0.083 31.582 31.700 -0.058 0.000 1.972 71 L N 1.573 122.778 121.223 -0.029 0.000 2.483 71 L HA 0.041 4.381 4.340 0.000 0.000 0.275 71 L C 1.099 177.954 176.870 -0.026 0.000 1.220 71 L CA 0.691 55.515 54.840 -0.027 0.000 0.833 71 L CB 0.212 42.262 42.059 -0.015 0.000 1.102 71 L HN 0.284 nan 8.230 nan 0.000 0.490 72 Q N 3.287 123.072 119.800 -0.025 0.000 3.557 72 Q HA 0.154 4.494 4.340 0.000 0.000 0.264 72 Q C -0.486 175.506 176.000 -0.013 0.000 0.850 72 Q CA -0.120 55.671 55.803 -0.019 0.000 0.833 72 Q CB 0.655 29.378 28.738 -0.025 0.000 1.505 72 Q HN 0.782 nan 8.270 nan 0.000 0.402 73 N N -0.010 118.685 118.700 -0.010 0.000 2.989 73 N HA -0.191 4.549 4.740 0.000 0.000 0.247 73 N C 0.511 176.017 175.510 -0.006 0.000 1.119 73 N CA 0.362 53.408 53.050 -0.006 0.000 0.755 73 N CB -0.661 37.823 38.487 -0.005 0.000 1.100 73 N HN 0.807 nan 8.380 nan 0.000 0.550 74 G N -1.667 107.128 108.800 -0.008 0.000 2.194 74 G HA2 -0.247 3.713 3.960 0.000 0.000 0.236 74 G HA3 -0.247 3.713 3.960 0.000 0.000 0.236 74 G C 0.108 175.002 174.900 -0.011 0.000 0.987 74 G CA 0.882 45.977 45.100 -0.008 0.000 0.635 74 G HN 0.625 nan 8.290 nan 0.000 0.520 75 T N 0.043 114.588 114.554 -0.015 0.000 2.724 75 T HA 0.731 5.081 4.350 0.000 0.000 0.274 75 T C 0.338 175.018 174.700 -0.033 0.000 0.984 75 T CA -0.110 61.979 62.100 -0.019 0.000 1.024 75 T CB 1.081 69.941 68.868 -0.013 0.000 1.320 75 T HN 0.990 nan 8.240 nan 0.000 0.555 76 I N 0.434 120.978 120.570 -0.042 0.000 2.664 76 I HA 0.555 4.725 4.170 0.000 0.000 0.308 76 I C -1.656 174.402 176.117 -0.098 0.000 0.984 76 I CA -2.603 58.648 61.300 -0.081 0.000 1.213 76 I CB 1.734 39.679 38.000 -0.091 0.000 1.379 76 I HN 0.405 nan 8.210 nan 0.000 0.501 77 P HA -0.120 nan 4.420 nan 0.000 0.218 77 P C -0.211 177.044 177.300 -0.075 0.000 1.149 77 P CA 1.727 64.737 63.100 -0.150 0.000 0.817 77 P CB -0.131 31.446 31.700 -0.205 0.000 0.785 78 H N -2.837 116.234 119.070 0.002 0.000 3.054 78 H HA 0.629 5.185 4.556 0.000 0.000 0.271 78 H C -1.202 174.127 175.328 0.002 0.000 1.551 78 H CA -1.167 54.882 56.048 0.002 0.000 1.196 78 H CB -0.370 29.394 29.762 0.002 0.000 1.867 78 H HN -0.297 nan 8.280 nan 0.000 0.637 79 E N 0.529 120.943 120.200 0.357 0.000 2.166 79 E HA 0.540 4.890 4.350 0.000 0.000 0.275 79 E C -0.733 175.970 176.600 0.173 0.000 0.941 79 E CA -0.713 55.812 56.400 0.208 0.000 0.784 79 E CB 1.607 31.356 29.700 0.080 0.000 1.115 79 E HN 0.587 nan 8.360 nan 0.000 0.399 80 I N -1.363 119.299 120.570 0.154 0.000 2.785 80 I HA 0.582 4.752 4.170 0.000 0.000 0.302 80 I C -0.489 175.661 176.117 0.055 0.000 1.069 80 I CA -1.192 60.164 61.300 0.093 0.000 1.045 80 I CB 1.851 39.934 38.000 0.138 0.000 1.236 80 I HN 0.424 nan 8.210 nan 0.000 0.429 81 E N 2.249 122.471 120.200 0.036 0.000 2.241 81 E HA 0.726 5.076 4.350 0.000 0.000 0.263 81 E C -1.865 174.758 176.600 0.038 0.000 0.882 81 E CA -0.609 55.810 56.400 0.032 0.000 0.769 81 E CB 2.183 31.895 29.700 0.020 0.000 1.185 81 E HN 0.563 nan 8.360 nan 0.000 0.415 82 V N 4.110 124.053 119.914 0.049 0.000 2.540 82 V HA 0.298 4.418 4.120 0.000 0.000 0.302 82 V C -0.670 175.476 176.094 0.086 0.000 1.035 82 V CA -0.702 61.638 62.300 0.066 0.000 0.873 82 V CB 1.982 33.847 31.823 0.069 0.000 0.992 82 V HN 0.679 nan 8.190 nan 0.000 0.428 83 E N 3.976 124.232 120.200 0.094 0.000 2.113 83 E HA 0.374 4.724 4.350 0.000 0.000 0.273 83 E C -1.486 175.210 176.600 0.161 0.000 0.924 83 E CA -0.412 56.045 56.400 0.096 0.000 0.764 83 E CB 1.814 31.541 29.700 0.045 0.000 1.104 83 E HN 0.493 nan 8.360 nan 0.000 0.406 84 F N 3.388 123.348 119.950 0.017 0.000 2.366 84 F HA 0.422 4.949 4.527 0.000 0.000 0.366 84 F C 0.812 176.627 175.800 0.024 0.000 1.096 84 F CA 0.201 58.217 58.000 0.026 0.000 1.060 84 F CB 0.448 39.482 39.000 0.056 0.000 1.282 84 F HN 0.700 nan 8.300 nan 0.000 0.450 85 G N 4.003 112.569 108.800 -0.391 0.000 2.557 85 G HA2 -0.245 3.715 3.960 0.000 0.000 0.292 85 G HA3 -0.245 3.715 3.960 0.000 0.000 0.292 85 G C 0.651 175.486 174.900 -0.108 0.000 1.162 85 G CA 0.253 45.184 45.100 -0.283 0.000 0.964 85 G HN 1.444 nan 8.290 nan 0.000 0.541 86 A N -0.281 122.506 122.820 -0.054 0.000 2.470 86 A HA 0.723 5.043 4.320 0.000 0.000 0.251 86 A C 0.896 178.486 177.584 0.011 0.000 1.245 86 A CA 1.478 53.503 52.037 -0.020 0.000 0.932 86 A CB 0.202 19.190 19.000 -0.021 0.000 1.037 86 A HN 1.286 nan 8.150 nan 0.000 0.522 87 S N 0.521 116.247 115.700 0.043 0.000 2.489 87 S HA 0.501 4.971 4.470 0.000 0.000 0.291 87 S C -0.286 174.364 174.600 0.082 0.000 1.151 87 S CA -0.493 57.748 58.200 0.069 0.000 1.082 87 S CB 1.447 64.711 63.200 0.107 0.000 1.019 87 S HN 0.440 nan 8.310 nan 0.000 0.492 88 K N 2.668 123.102 120.400 0.056 0.000 2.397 88 K HA 0.535 4.855 4.320 0.000 0.000 0.253 88 K C -1.573 175.053 176.600 0.042 0.000 0.932 88 K CA -0.636 55.682 56.287 0.052 0.000 0.795 88 K CB 0.978 33.498 32.500 0.033 0.000 1.159 88 K HN 0.401 nan 8.250 nan 0.000 0.424 89 I N 4.342 124.938 120.570 0.045 0.000 2.509 89 I HA 0.381 4.551 4.170 0.000 0.000 0.293 89 I C -1.201 174.933 176.117 0.028 0.000 1.020 89 I CA -1.002 60.316 61.300 0.030 0.000 1.088 89 I CB 2.051 40.067 38.000 0.026 0.000 1.267 89 I HN 0.339 nan 8.210 nan 0.000 0.430 90 V N 7.912 127.839 119.914 0.021 0.000 2.407 90 V HA 0.452 4.572 4.120 0.000 0.000 0.291 90 V C -0.251 175.856 176.094 0.021 0.000 1.018 90 V CA -0.569 61.744 62.300 0.023 0.000 0.842 90 V CB 1.887 33.721 31.823 0.018 0.000 0.996 90 V HN 0.439 nan 8.190 nan 0.000 0.426 91 L N 5.149 126.389 121.223 0.029 0.000 2.313 91 L HA 0.655 4.995 4.340 0.000 0.000 0.283 91 L C -0.194 176.699 176.870 0.038 0.000 1.013 91 L CA -0.429 54.428 54.840 0.027 0.000 0.816 91 L CB 1.764 43.839 42.059 0.026 0.000 1.236 91 L HN 0.504 nan 8.230 nan 0.000 0.419 92 K N 5.234 125.651 120.400 0.027 0.000 2.443 92 K HA 0.516 4.836 4.320 0.000 0.000 0.252 92 K C -2.643 173.970 176.600 0.022 0.000 0.933 92 K CA -1.801 54.505 56.287 0.031 0.000 0.792 92 K CB 2.601 35.115 32.500 0.024 0.000 1.185 92 K HN 0.172 nan 8.250 nan 0.000 0.425 93 P HA 0.136 nan 4.420 nan 0.000 0.271 93 P C -1.408 175.899 177.300 0.011 0.000 1.218 93 P CA -0.285 62.822 63.100 0.012 0.000 0.780 93 P CB 1.327 33.037 31.700 0.015 0.000 0.901 94 A N 1.853 124.676 122.820 0.005 0.000 2.486 94 A HA 0.671 4.991 4.320 0.000 0.000 0.300 94 A C -0.261 177.325 177.584 0.002 0.000 1.048 94 A CA -0.713 51.327 52.037 0.004 0.000 0.696 94 A CB 1.364 20.366 19.000 0.003 0.000 1.278 94 A HN 0.588 nan 8.150 nan 0.000 0.405 95 A N 2.392 125.214 122.820 0.003 0.000 2.429 95 A HA 0.605 4.925 4.320 0.000 0.000 0.242 95 A C -2.315 175.269 177.584 0.001 0.000 1.088 95 A CA -0.787 51.251 52.037 0.002 0.000 0.784 95 A CB -0.782 18.220 19.000 0.003 0.000 1.038 95 A HN 0.564 nan 8.150 nan 0.000 0.501 96 P HA 0.274 nan 4.420 nan 0.000 0.269 96 P C 1.113 178.413 177.300 0.000 0.000 1.217 96 P CA 1.689 64.789 63.100 -0.000 0.000 0.783 96 P CB 0.475 32.175 31.700 0.000 0.000 0.898 97 G N -0.093 108.707 108.800 0.000 0.000 2.336 97 G HA2 -0.312 3.648 3.960 0.000 0.000 0.233 97 G HA3 -0.312 3.648 3.960 0.000 0.000 0.233 97 G C 1.311 176.211 174.900 0.000 0.000 1.053 97 G CA 0.714 45.815 45.100 0.000 0.000 0.625 97 G HN 0.487 nan 8.290 nan 0.000 0.511 98 T N 0.838 115.392 114.554 0.000 0.000 2.595 98 T HA 0.327 4.677 4.350 0.000 0.000 0.264 98 T C 2.040 176.739 174.700 -0.001 0.000 1.058 98 T CA 2.789 64.889 62.100 0.000 0.000 1.166 98 T CB -0.765 68.103 68.868 0.001 0.000 0.863 98 T HN 2.411 nan 8.240 nan 0.000 0.415 99 G N -0.332 108.467 108.800 -0.001 0.000 2.549 99 G HA2 -0.089 3.871 3.960 0.000 0.000 0.404 99 G HA3 -0.089 3.871 3.960 0.000 0.000 0.404 99 G C -0.775 174.123 174.900 -0.003 0.000 1.292 99 G CA -0.566 44.533 45.100 -0.002 0.000 0.935 99 G HN 0.534 nan 8.290 nan 0.000 0.512 100 V N 1.040 120.952 119.914 -0.004 0.000 2.247 100 V HA 0.402 4.522 4.120 0.000 0.000 0.262 100 V C 0.689 176.780 176.094 -0.005 0.000 1.096 100 V CA -0.247 62.050 62.300 -0.005 0.000 0.895 100 V CB 0.529 32.347 31.823 -0.007 0.000 1.141 100 V HN 0.547 nan 8.190 nan 0.000 0.478 101 I N 4.554 125.122 120.570 -0.003 0.000 2.294 101 I HA 0.642 4.812 4.170 0.000 0.000 0.295 101 I C 0.559 176.674 176.117 -0.004 0.000 1.098 101 I CA 0.461 61.760 61.300 -0.003 0.000 1.277 101 I CB 0.294 38.293 38.000 -0.001 0.000 1.434 101 I HN 0.657 nan 8.210 nan 0.000 0.498 102 A N 4.459 127.276 122.820 -0.006 0.000 2.586 102 A HA 0.735 5.055 4.320 0.000 0.000 0.291 102 A C -0.260 177.319 177.584 -0.009 0.000 1.062 102 A CA -0.461 51.572 52.037 -0.007 0.000 0.666 102 A CB 0.411 19.406 19.000 -0.009 0.000 1.281 102 A HN 0.623 nan 8.150 nan 0.000 0.421 103 G N -0.536 108.258 108.800 -0.011 0.000 2.594 103 G HA2 0.567 4.527 3.960 0.000 0.000 0.243 103 G HA3 0.567 4.527 3.960 0.000 0.000 0.243 103 G C 1.186 176.076 174.900 -0.017 0.000 1.229 103 G CA 0.463 45.555 45.100 -0.013 0.000 0.843 103 G HN 1.968 nan 8.290 nan 0.000 0.578 104 A N 0.969 123.779 122.820 -0.018 0.000 1.948 104 A HA -0.090 4.230 4.320 0.000 0.000 0.220 104 A C 2.522 180.089 177.584 -0.027 0.000 1.177 104 A CA 2.130 54.156 52.037 -0.020 0.000 0.636 104 A CB -0.530 18.459 19.000 -0.017 0.000 0.815 104 A HN 0.569 nan 8.150 nan 0.000 0.449 105 V N 0.210 120.103 119.914 -0.035 0.000 2.244 105 V HA -0.146 3.974 4.120 0.000 0.000 0.244 105 V C -0.004 176.063 176.094 -0.045 0.000 1.042 105 V CA 2.383 64.654 62.300 -0.049 0.000 1.006 105 V CB -1.589 30.195 31.823 -0.065 0.000 0.641 105 V HN 0.368 nan 8.190 nan 0.000 0.446 106 P HA -0.188 nan 4.420 nan 0.000 0.215 106 P C 1.693 178.976 177.300 -0.027 0.000 1.153 106 P CA 1.612 64.694 63.100 -0.031 0.000 0.853 106 P CB -0.096 31.591 31.700 -0.021 0.000 0.788 107 R N 0.267 120.753 120.500 -0.023 0.000 2.096 107 R HA -0.177 4.163 4.340 0.000 0.000 0.229 107 R C 2.156 178.442 176.300 -0.023 0.000 1.134 107 R CA 2.215 58.303 56.100 -0.020 0.000 0.917 107 R CB -1.320 28.970 30.300 -0.016 0.000 0.832 107 R HN 0.022 nan 8.270 nan 0.000 0.430 108 A N 1.227 124.032 122.820 -0.025 0.000 1.915 108 A HA -0.252 4.068 4.320 0.000 0.000 0.220 108 A C 2.316 179.881 177.584 -0.033 0.000 1.198 108 A CA 2.223 54.245 52.037 -0.026 0.000 0.647 108 A CB -0.881 18.103 19.000 -0.027 0.000 0.825 108 A HN 0.519 nan 8.150 nan 0.000 0.456 109 I N -0.774 119.772 120.570 -0.039 0.000 2.113 109 I HA -0.278 3.892 4.170 0.000 0.000 0.238 109 I C 2.511 178.604 176.117 -0.040 0.000 1.070 109 I CA 1.503 62.776 61.300 -0.045 0.000 1.332 109 I CB -0.501 37.471 38.000 -0.048 0.000 1.044 109 I HN 0.318 nan 8.210 nan 0.000 0.402 110 L N 0.436 121.640 121.223 -0.032 0.000 2.013 110 L HA -0.252 4.088 4.340 0.000 0.000 0.212 110 L C 2.645 179.501 176.870 -0.023 0.000 1.073 110 L CA 1.609 56.433 54.840 -0.027 0.000 0.753 110 L CB -0.677 41.369 42.059 -0.021 0.000 0.890 110 L HN 0.303 nan 8.230 nan 0.000 0.432 111 E N 0.140 120.328 120.200 -0.021 0.000 2.031 111 E HA -0.228 4.122 4.350 0.000 0.000 0.193 111 E C 2.262 178.851 176.600 -0.017 0.000 0.994 111 E CA 1.141 57.531 56.400 -0.016 0.000 0.800 111 E CB -0.283 29.409 29.700 -0.013 0.000 0.752 111 E HN 0.473 nan 8.360 nan 0.000 0.447 112 L N 0.591 121.799 121.223 -0.026 0.000 2.450 112 L HA -0.113 4.227 4.340 0.000 0.000 0.224 112 L C 2.258 179.105 176.870 -0.038 0.000 1.149 112 L CA 0.464 55.285 54.840 -0.032 0.000 0.816 112 L CB -0.364 41.663 42.059 -0.052 0.000 0.932 112 L HN 0.128 nan 8.230 nan 0.000 0.449 113 A N -0.356 122.443 122.820 -0.035 0.000 2.238 113 A HA 0.285 4.605 4.320 0.000 0.000 0.208 113 A C 1.673 179.248 177.584 -0.015 0.000 1.177 113 A CA 0.685 52.703 52.037 -0.033 0.000 0.804 113 A CB -0.289 18.690 19.000 -0.035 0.000 0.823 113 A HN 0.483 nan 8.150 nan 0.000 0.482 114 G N -1.039 107.755 108.800 -0.010 0.000 2.182 114 G HA2 -0.149 3.811 3.960 0.000 0.000 0.248 114 G HA3 -0.149 3.811 3.960 0.000 0.000 0.248 114 G C -0.032 174.864 174.900 -0.007 0.000 1.042 114 G CA 0.145 45.244 45.100 -0.003 0.000 0.775 114 G HN 0.754 nan 8.290 nan 0.000 0.501 115 V N -0.295 119.612 119.914 -0.012 0.000 2.481 115 V HA 0.737 4.857 4.120 0.000 0.000 0.286 115 V C 1.113 177.201 176.094 -0.010 0.000 1.042 115 V CA 0.684 62.977 62.300 -0.013 0.000 0.928 115 V CB 1.654 33.467 31.823 -0.017 0.000 0.986 115 V HN 0.369 nan 8.190 nan 0.000 0.462 116 T N 1.135 115.685 114.554 -0.008 0.000 2.954 116 T HA 0.186 4.536 4.350 0.000 0.000 0.252 116 T C -0.040 174.657 174.700 -0.005 0.000 0.983 116 T CA 0.181 62.278 62.100 -0.005 0.000 0.941 116 T CB 0.136 69.002 68.868 -0.003 0.000 1.141 116 T HN 0.735 nan 8.240 nan 0.000 0.500 117 D N 1.150 121.547 120.400 -0.006 0.000 2.686 117 D HA 0.494 5.134 4.640 0.000 0.000 0.249 117 D C -1.223 175.074 176.300 -0.005 0.000 1.260 117 D CA -0.172 53.826 54.000 -0.004 0.000 0.910 117 D CB 2.217 43.015 40.800 -0.003 0.000 1.323 117 D HN 0.312 nan 8.370 nan 0.000 0.561 118 I N 1.512 122.080 120.570 -0.003 0.000 2.828 118 I HA 0.262 4.432 4.170 0.000 0.000 0.295 118 I C -1.750 174.367 176.117 0.000 0.000 1.459 118 I CA -0.612 60.687 61.300 -0.002 0.000 1.015 118 I CB 2.263 40.260 38.000 -0.005 0.000 1.345 118 I HN 0.163 nan 8.210 nan 0.000 0.449 119 L N 5.638 126.864 121.223 0.004 0.000 2.295 119 L HA 0.604 4.944 4.340 0.000 0.000 0.285 119 L C -0.225 176.648 176.870 0.006 0.000 1.035 119 L CA -0.203 54.640 54.840 0.005 0.000 0.806 119 L CB 1.806 43.869 42.059 0.008 0.000 1.214 119 L HN 0.542 nan 8.230 nan 0.000 0.426 120 T N 1.865 116.422 114.554 0.004 0.000 2.901 120 T HA 0.673 5.023 4.350 0.000 0.000 0.293 120 T C -1.337 173.366 174.700 0.005 0.000 1.084 120 T CA -0.667 61.436 62.100 0.005 0.000 1.008 120 T CB 2.045 70.913 68.868 0.000 0.000 1.170 120 T HN 0.351 nan 8.240 nan 0.000 0.509 121 K N 1.930 122.334 120.400 0.006 0.000 2.575 121 K HA 0.280 4.600 4.320 0.000 0.000 0.255 121 K C -1.583 175.021 176.600 0.007 0.000 0.953 121 K CA -0.322 55.968 56.287 0.006 0.000 0.840 121 K CB 1.306 33.810 32.500 0.007 0.000 1.303 121 K HN 0.572 nan 8.250 nan 0.000 0.438 122 E N 4.476 124.679 120.200 0.005 0.000 2.167 122 E HA 0.404 4.754 4.350 0.000 0.000 0.284 122 E C -0.391 176.214 176.600 0.008 0.000 1.016 122 E CA -0.585 55.818 56.400 0.006 0.000 0.817 122 E CB 1.081 30.782 29.700 0.001 0.000 1.080 122 E HN 0.382 nan 8.360 nan 0.000 0.397 123 L N 1.547 122.777 121.223 0.012 0.000 2.333 123 L HA 0.617 4.957 4.340 0.000 0.000 0.263 123 L C 0.806 177.684 176.870 0.013 0.000 1.014 123 L CA -0.694 54.153 54.840 0.011 0.000 0.820 123 L CB 1.778 43.844 42.059 0.012 0.000 1.352 123 L HN 0.851 nan 8.230 nan 0.000 0.421 124 G N 1.012 109.817 108.800 0.009 0.000 2.528 124 G HA2 -0.288 3.672 3.960 0.000 0.000 0.262 124 G HA3 -0.288 3.672 3.960 0.000 0.000 0.262 124 G C -0.063 174.841 174.900 0.007 0.000 1.200 124 G CA 0.075 45.180 45.100 0.008 0.000 0.951 124 G HN 0.757 nan 8.290 nan 0.000 0.566 125 S N 0.362 116.067 115.700 0.008 0.000 2.488 125 S HA 0.393 4.863 4.470 0.000 0.000 0.278 125 S C 1.319 175.924 174.600 0.009 0.000 1.259 125 S CA 0.354 58.558 58.200 0.006 0.000 1.061 125 S CB 0.269 63.472 63.200 0.006 0.000 0.910 125 S HN 0.585 nan 8.310 nan 0.000 0.491 126 R N 3.637 124.138 120.500 0.001 0.000 2.547 126 R HA 0.111 4.451 4.340 0.000 0.000 0.258 126 R C 0.486 176.778 176.300 -0.014 0.000 1.115 126 R CA -0.231 55.867 56.100 -0.004 0.000 1.152 126 R CB -0.295 30.001 30.300 -0.007 0.000 1.221 126 R HN 0.613 nan 8.270 nan 0.000 0.539 127 N N 2.563 121.257 118.700 -0.011 0.000 2.414 127 N HA -0.034 4.706 4.740 0.000 0.000 0.268 127 N C -1.538 173.939 175.510 -0.056 0.000 1.286 127 N CA -1.058 51.975 53.050 -0.029 0.000 0.896 127 N CB 1.145 39.622 38.487 -0.017 0.000 1.093 127 N HN 0.004 nan 8.380 nan 0.000 0.480 128 P HA -0.212 nan 4.420 nan 0.000 0.214 128 P C 1.573 178.746 177.300 -0.213 0.000 1.169 128 P CA 1.338 64.363 63.100 -0.124 0.000 0.908 128 P CB 0.191 31.820 31.700 -0.117 0.000 0.791 129 I N 0.407 120.798 120.570 -0.299 0.000 2.185 129 I HA -0.253 3.917 4.170 0.000 0.000 0.246 129 I C 2.247 178.101 176.117 -0.437 0.000 1.088 129 I CA 1.678 62.658 61.300 -0.533 0.000 1.347 129 I CB -1.270 36.366 38.000 -0.607 0.000 1.041 129 I HN -0.031 nan 8.210 nan 0.000 0.415 130 N N -0.033 118.604 118.700 -0.105 0.000 2.354 130 N HA -0.039 4.701 4.740 0.000 0.000 0.179 130 N C 1.871 177.457 175.510 0.126 0.000 1.021 130 N CA 0.936 54.098 53.050 0.185 0.000 0.887 130 N CB 0.002 38.638 38.487 0.248 0.000 0.974 130 N HN 0.243 nan 8.380 nan 0.000 0.437 131 I N 1.483 122.051 120.570 -0.004 0.000 2.286 131 I HA -0.083 4.087 4.170 0.000 0.000 0.245 131 I C 2.331 178.408 176.117 -0.067 0.000 1.104 131 I CA 0.472 61.766 61.300 -0.010 0.000 1.397 131 I CB -1.318 36.665 38.000 -0.029 0.000 1.072 131 I HN -0.027 nan 8.210 nan 0.000 0.417 132 A N -0.041 122.686 122.820 -0.155 0.000 1.908 132 A HA -0.248 4.072 4.320 0.000 0.000 0.218 132 A C 2.296 179.780 177.584 -0.167 0.000 1.181 132 A CA 1.511 53.433 52.037 -0.192 0.000 0.627 132 A CB -1.111 17.708 19.000 -0.302 0.000 0.818 132 A HN 0.475 nan 8.150 nan 0.000 0.445 133 Y N -0.747 119.379 120.300 -0.289 0.000 2.314 133 Y HA -0.067 4.483 4.550 0.000 0.000 0.293 133 Y C 2.893 178.447 175.900 -0.577 0.000 1.129 133 Y CA 0.230 57.990 58.100 -0.567 0.000 1.201 133 Y CB -0.072 37.748 38.460 -1.066 0.000 0.999 133 Y HN 0.407 nan 8.280 nan 0.000 0.541 134 A N -0.127 122.596 122.820 -0.162 0.000 1.873 134 A HA -0.160 4.160 4.320 0.000 0.000 0.215 134 A C 2.196 179.759 177.584 -0.034 0.000 1.186 134 A CA 2.042 54.061 52.037 -0.031 0.000 0.616 134 A CB -1.145 17.917 19.000 0.103 0.000 0.823 134 A HN 0.320 nan 8.150 nan 0.000 0.442 135 T N 0.373 114.904 114.554 -0.039 0.000 2.635 135 T HA -0.192 4.158 4.350 0.000 0.000 0.267 135 T C 2.002 176.679 174.700 -0.038 0.000 1.040 135 T CA 1.822 63.904 62.100 -0.031 0.000 1.156 135 T CB -0.308 68.537 68.868 -0.038 0.000 0.863 135 T HN 0.296 nan 8.240 nan 0.000 0.430 136 M N 0.946 120.513 119.600 -0.056 0.000 2.108 136 M HA -0.073 4.407 4.480 0.000 0.000 0.261 136 M C 2.325 178.593 176.300 -0.054 0.000 1.066 136 M CA 1.363 56.630 55.300 -0.053 0.000 1.107 136 M CB -1.036 31.533 32.600 -0.052 0.000 1.356 136 M HN 0.160 nan 8.290 nan 0.000 0.406 137 E N 0.241 120.398 120.200 -0.073 0.000 2.110 137 E HA -0.066 4.284 4.350 0.000 0.000 0.193 137 E C 2.054 178.652 176.600 -0.003 0.000 0.988 137 E CA 1.396 57.770 56.400 -0.042 0.000 0.804 137 E CB -0.157 29.525 29.700 -0.030 0.000 0.745 137 E HN 0.454 nan 8.360 nan 0.000 0.458 138 A N 0.965 123.787 122.820 0.004 0.000 1.877 138 A HA -0.156 4.164 4.320 0.000 0.000 0.216 138 A C 2.445 180.041 177.584 0.020 0.000 1.186 138 A CA 1.272 53.324 52.037 0.026 0.000 0.620 138 A CB -0.771 18.245 19.000 0.026 0.000 0.822 138 A HN 0.237 nan 8.150 nan 0.000 0.443 139 L N -1.107 120.114 121.223 -0.003 0.000 1.970 139 L HA -0.222 4.118 4.340 0.000 0.000 0.212 139 L C 2.781 179.645 176.870 -0.010 0.000 1.071 139 L CA 1.985 56.816 54.840 -0.014 0.000 0.751 139 L CB -0.595 41.449 42.059 -0.026 0.000 0.889 139 L HN 0.473 nan 8.230 nan 0.000 0.432 140 R N 0.151 120.644 120.500 -0.011 0.000 2.185 140 R HA -0.232 4.108 4.340 0.000 0.000 0.247 140 R C 2.054 178.360 176.300 0.010 0.000 1.159 140 R CA 1.615 57.711 56.100 -0.006 0.000 0.988 140 R CB -0.070 30.222 30.300 -0.013 0.000 0.871 140 R HN 0.514 nan 8.270 nan 0.000 0.458 141 Q N -0.110 119.705 119.800 0.025 0.000 2.392 141 Q HA 0.119 4.459 4.340 0.000 0.000 0.203 141 Q C -0.051 176.002 176.000 0.088 0.000 0.917 141 Q CA -0.157 55.678 55.803 0.052 0.000 0.939 141 Q CB 0.369 29.144 28.738 0.061 0.000 1.063 141 Q HN 0.338 nan 8.270 nan 0.000 0.516 142 L N 2.580 123.832 121.223 0.049 0.000 2.562 142 L HA -0.000 4.340 4.340 0.000 0.000 0.271 142 L C 0.468 177.342 176.870 0.008 0.000 1.167 142 L CA 0.226 55.056 54.840 -0.017 0.000 0.917 142 L CB -0.040 41.937 42.059 -0.136 0.000 1.187 142 L HN 0.022 nan 8.230 nan 0.000 0.482 143 R N 1.930 122.500 120.500 0.116 0.000 2.700 143 R HA 0.624 4.964 4.340 0.000 0.000 0.253 143 R C -0.210 176.111 176.300 0.034 0.000 1.091 143 R CA -0.620 55.534 56.100 0.089 0.000 1.104 143 R CB 1.699 32.081 30.300 0.136 0.000 1.202 143 R HN 0.433 nan 8.270 nan 0.000 0.532 144 T N -0.153 114.421 114.554 0.033 0.000 2.916 144 T HA 0.231 4.581 4.350 0.000 0.000 0.292 144 T C 1.067 175.788 174.700 0.035 0.000 1.064 144 T CA -0.636 61.474 62.100 0.017 0.000 1.011 144 T CB 1.980 70.846 68.868 -0.003 0.000 1.152 144 T HN 0.477 nan 8.240 nan 0.000 0.510 145 K N 1.129 121.547 120.400 0.029 0.000 2.034 145 K HA -0.163 4.157 4.320 0.000 0.000 0.214 145 K C 2.169 178.782 176.600 0.021 0.000 1.051 145 K CA 1.975 58.279 56.287 0.028 0.000 0.931 145 K CB -0.513 32.000 32.500 0.021 0.000 0.715 145 K HN 0.591 nan 8.250 nan 0.000 0.446 146 A N 1.670 124.499 122.820 0.015 0.000 1.883 146 A HA -0.237 4.083 4.320 0.000 0.000 0.217 146 A C 1.751 179.344 177.584 0.015 0.000 1.186 146 A CA 2.173 54.217 52.037 0.012 0.000 0.624 146 A CB -0.755 18.250 19.000 0.009 0.000 0.822 146 A HN 0.461 nan 8.150 nan 0.000 0.444 147 D N -0.049 120.362 120.400 0.017 0.000 2.106 147 D HA -0.146 4.494 4.640 0.000 0.000 0.191 147 D C 2.180 178.493 176.300 0.022 0.000 0.997 147 D CA 1.866 55.878 54.000 0.020 0.000 0.834 147 D CB -0.783 40.032 40.800 0.025 0.000 0.956 147 D HN 0.259 nan 8.370 nan 0.000 0.448 148 V N 1.077 121.008 119.914 0.029 0.000 2.233 148 V HA -0.265 3.855 4.120 0.000 0.000 0.247 148 V C 2.489 178.594 176.094 0.018 0.000 1.050 148 V CA 2.042 64.358 62.300 0.026 0.000 1.010 148 V CB -0.717 31.124 31.823 0.031 0.000 0.637 148 V HN 0.185 nan 8.190 nan 0.000 0.444 149 E N 0.140 120.350 120.200 0.017 0.000 2.065 149 E HA -0.323 4.027 4.350 0.000 0.000 0.201 149 E C 2.506 179.112 176.600 0.011 0.000 1.016 149 E CA 2.078 58.486 56.400 0.013 0.000 0.818 149 E CB -0.209 29.499 29.700 0.012 0.000 0.749 149 E HN 0.450 nan 8.360 nan 0.000 0.453 150 R N 0.211 120.718 120.500 0.011 0.000 2.091 150 R HA -0.153 4.187 4.340 0.000 0.000 0.238 150 R C 2.533 178.839 176.300 0.010 0.000 1.136 150 R CA 1.275 57.381 56.100 0.010 0.000 0.959 150 R CB -0.297 30.009 30.300 0.010 0.000 0.856 150 R HN 0.270 nan 8.270 nan 0.000 0.437 151 L N 0.399 121.629 121.223 0.011 0.000 2.093 151 L HA -0.123 4.217 4.340 0.000 0.000 0.208 151 L C 2.019 178.895 176.870 0.009 0.000 1.085 151 L CA 1.439 56.286 54.840 0.011 0.000 0.755 151 L CB -0.012 42.055 42.059 0.013 0.000 0.904 151 L HN 0.187 nan 8.230 nan 0.000 0.435 152 R N -1.114 119.391 120.500 0.009 0.000 2.317 152 R HA 0.012 4.352 4.340 0.000 0.000 0.208 152 R C 1.751 178.054 176.300 0.006 0.000 0.914 152 R CA -0.184 55.920 56.100 0.007 0.000 1.060 152 R CB 0.147 30.451 30.300 0.007 0.000 1.015 152 R HN 0.160 nan 8.270 nan 0.000 0.498 153 K N 0.529 120.933 120.400 0.006 0.000 2.025 153 K HA -0.031 4.289 4.320 0.000 0.000 0.207 153 K C 1.055 177.658 176.600 0.005 0.000 1.049 153 K CA 1.232 57.523 56.287 0.005 0.000 0.933 153 K CB -0.289 32.215 32.500 0.006 0.000 0.714 153 K HN 0.376 nan 8.250 nan 0.000 0.438 154 G N 1.379 110.182 108.800 0.005 0.000 2.417 154 G HA2 -0.080 3.880 3.960 0.000 0.000 0.291 154 G HA3 -0.080 3.880 3.960 0.000 0.000 0.291 154 G C -0.070 174.832 174.900 0.004 0.000 1.094 154 G CA 0.927 46.029 45.100 0.004 0.000 1.146 154 G HN 0.643 nan 8.290 nan 0.000 0.519 155 E N 0.000 120.202 120.200 0.004 0.000 2.725 155 E HA 0.000 4.350 4.350 0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440