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 3bnv_1_B DATA FIRST_RESID 14 DATA SEQUENCE EEYASAEDIS RVRAELLTCP ELNTSLAGTI IEIDKNYAKS ILITTSEXVA DATA SEQUENCE DDQGLIFDAF IFAAANYVAQ ASINKEFSVI IGSKCFFYAP LKLGDVLELE DATA SEQUENCE AHALXXXXXK KRDVKVVGHV KEIKXFEGTI QVVSTDEHIF KL 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.644 176.600 0.073 0.000 1.382 14 E CA 0.000 56.476 56.400 0.126 0.000 0.976 14 E CB 0.000 29.746 29.700 0.077 0.000 0.812 15 E N 0.151 120.381 120.200 0.051 0.000 2.676 15 E HA 0.080 4.434 4.350 0.006 0.000 0.225 15 E C 0.164 176.637 176.600 -0.212 0.000 0.944 15 E CA -0.284 56.055 56.400 -0.101 0.000 1.156 15 E CB -0.130 29.463 29.700 -0.178 0.000 1.117 15 E HN 0.258 nan 8.360 nan 0.000 0.523 16 Y N 2.001 122.302 120.300 0.002 0.000 2.519 16 Y HA 0.385 4.939 4.550 0.006 0.000 0.287 16 Y C 1.074 176.973 175.900 -0.001 0.000 1.128 16 Y CA 0.707 58.808 58.100 0.001 0.000 1.282 16 Y CB 0.842 39.302 38.460 0.000 0.000 1.027 16 Y HN 0.195 nan 8.280 nan 0.000 0.551 17 A N -1.114 121.779 122.820 0.121 0.000 2.566 17 A HA 0.524 4.848 4.320 0.006 0.000 0.297 17 A C -0.568 177.041 177.584 0.041 0.000 1.059 17 A CA -0.723 51.354 52.037 0.067 0.000 0.691 17 A CB 0.800 19.839 19.000 0.065 0.000 1.282 17 A HN -0.106 nan 8.150 nan 0.000 0.401 18 S N 0.117 115.831 115.700 0.024 0.000 2.600 18 S HA 0.476 4.950 4.470 0.006 0.000 0.265 18 S C 1.699 176.310 174.600 0.018 0.000 1.325 18 S CA 0.284 58.493 58.200 0.015 0.000 1.002 18 S CB 0.930 64.135 63.200 0.008 0.000 0.921 18 S HN 1.810 nan 8.310 nan 0.000 0.554 19 A N 2.423 125.252 122.820 0.015 0.000 1.877 19 A HA -0.093 4.231 4.320 0.006 0.000 0.216 19 A C 1.970 179.562 177.584 0.013 0.000 1.186 19 A CA 1.513 53.559 52.037 0.015 0.000 0.620 19 A CB -0.586 18.422 19.000 0.012 0.000 0.822 19 A HN 0.880 nan 8.150 nan 0.000 0.443 20 E N -0.110 120.096 120.200 0.011 0.000 2.045 20 E HA -0.071 4.283 4.350 0.006 0.000 0.190 20 E C 0.200 176.806 176.600 0.010 0.000 0.968 20 E CA 0.177 56.583 56.400 0.009 0.000 0.813 20 E CB -0.798 28.907 29.700 0.007 0.000 0.780 20 E HN 0.589 nan 8.360 nan 0.000 0.455 21 D N 2.903 123.309 120.400 0.010 0.000 7.219 21 D HA -0.204 4.439 4.640 0.006 0.000 0.206 21 D C 0.743 177.050 176.300 0.013 0.000 1.487 21 D CA 0.196 54.202 54.000 0.011 0.000 0.905 21 D CB -0.236 40.572 40.800 0.013 0.000 1.584 21 D HN 0.115 nan 8.370 nan 0.000 0.920 22 I N 2.537 123.113 120.570 0.011 0.000 3.274 22 I HA -0.423 3.751 4.170 0.006 0.000 0.300 22 I C 2.027 178.148 176.117 0.007 0.000 0.816 22 I CA 1.308 62.614 61.300 0.010 0.000 1.677 22 I CB -2.222 35.787 38.000 0.014 0.000 1.197 22 I HN 0.380 nan 8.210 nan 0.000 0.480 23 S N 0.427 116.132 115.700 0.009 0.000 2.419 23 S HA -0.106 4.368 4.470 0.006 0.000 0.233 23 S C 1.255 175.858 174.600 0.005 0.000 1.016 23 S CA 0.675 58.880 58.200 0.007 0.000 0.974 23 S CB -0.077 63.131 63.200 0.014 0.000 0.786 23 S HN 0.396 nan 8.310 nan 0.000 0.492 24 R N 1.634 122.138 120.500 0.006 0.000 4.874 24 R HA 0.194 4.537 4.340 0.006 0.000 0.173 24 R C 0.718 177.019 176.300 0.002 0.000 2.034 24 R CA -0.056 56.047 56.100 0.006 0.000 1.630 24 R CB -1.188 29.116 30.300 0.006 0.000 1.372 24 R HN 0.268 nan 8.270 nan 0.000 0.843 25 V N -0.433 119.480 119.914 -0.002 0.000 3.125 25 V HA -0.015 4.108 4.120 0.006 0.000 0.249 25 V C 1.992 178.082 176.094 -0.006 0.000 1.113 25 V CA 0.718 63.012 62.300 -0.009 0.000 1.106 25 V CB -0.141 31.667 31.823 -0.024 0.000 0.768 25 V HN 0.372 nan 8.190 nan 0.000 0.468 26 R N 0.681 121.183 120.500 0.003 0.000 2.139 26 R HA -0.167 4.176 4.340 0.006 0.000 0.243 26 R C 2.290 178.594 176.300 0.007 0.000 1.145 26 R CA 1.572 57.679 56.100 0.011 0.000 0.976 26 R CB -0.503 29.808 30.300 0.019 0.000 0.866 26 R HN 0.540 nan 8.270 nan 0.000 0.449 27 A N 0.328 123.150 122.820 0.003 0.000 1.972 27 A HA -0.185 4.138 4.320 0.006 0.000 0.219 27 A C 1.676 179.258 177.584 -0.003 0.000 1.169 27 A CA 1.546 53.584 52.037 0.001 0.000 0.635 27 A CB -0.156 18.845 19.000 0.001 0.000 0.810 27 A HN 0.354 nan 8.150 nan 0.000 0.446 28 E N -1.178 119.019 120.200 -0.005 0.000 2.431 28 E HA 0.251 4.604 4.350 0.006 0.000 0.200 28 E C -0.148 176.443 176.600 -0.014 0.000 0.995 28 E CA -0.425 55.969 56.400 -0.010 0.000 0.915 28 E CB 0.164 29.858 29.700 -0.009 0.000 0.930 28 E HN 0.474 nan 8.360 nan 0.000 0.496 29 L N 2.218 123.435 121.223 -0.010 0.000 2.530 29 L HA 0.019 4.362 4.340 0.006 0.000 0.273 29 L C 0.792 177.658 176.870 -0.007 0.000 1.141 29 L CA 0.006 54.842 54.840 -0.006 0.000 0.905 29 L CB 0.504 42.571 42.059 0.013 0.000 1.202 29 L HN 0.214 nan 8.230 nan 0.000 0.473 30 L N 2.136 123.346 121.223 -0.022 0.000 2.200 30 L HA 0.065 4.408 4.340 0.006 0.000 0.200 30 L C 1.407 178.258 176.870 -0.031 0.000 1.072 30 L CA 0.337 55.150 54.840 -0.045 0.000 0.787 30 L CB -0.179 41.831 42.059 -0.082 0.000 0.957 30 L HN 0.541 nan 8.230 nan 0.000 0.459 31 T N -1.038 113.513 114.554 -0.006 0.000 2.918 31 T HA 0.076 4.430 4.350 0.006 0.000 0.302 31 T C 0.616 175.359 174.700 0.071 0.000 1.045 31 T CA -0.425 61.688 62.100 0.022 0.000 1.114 31 T CB 0.197 69.085 68.868 0.034 0.000 0.965 31 T HN 0.460 nan 8.240 nan 0.000 0.540 32 C N 5.875 125.201 119.300 0.042 0.000 3.899 32 C HA -0.072 4.392 4.460 0.006 0.000 0.297 32 C C -0.691 174.299 174.990 0.000 0.000 1.371 32 C CA -0.316 58.703 59.018 0.002 0.000 2.088 32 C CB -2.183 25.515 27.740 -0.070 0.000 1.346 32 C HN 0.799 nan 8.230 nan 0.000 0.658 33 P HA -0.088 nan 4.420 nan 0.000 0.222 33 P C 1.017 178.322 177.300 0.007 0.000 1.147 33 P CA 1.726 64.839 63.100 0.023 0.000 0.790 33 P CB 0.301 32.015 31.700 0.023 0.000 0.780 34 E N -1.265 118.930 120.200 -0.008 0.000 2.498 34 E HA 0.133 4.486 4.350 0.006 0.000 0.203 34 E C 0.376 176.950 176.600 -0.043 0.000 1.013 34 E CA -0.459 55.934 56.400 -0.011 0.000 0.927 34 E CB -0.518 29.186 29.700 0.007 0.000 1.012 34 E HN 0.033 nan 8.360 nan 0.000 0.482 35 L N 1.598 122.759 121.223 -0.102 0.000 2.485 35 L HA 0.151 4.494 4.340 0.006 0.000 0.275 35 L C -0.025 176.765 176.870 -0.133 0.000 1.207 35 L CA 0.092 54.829 54.840 -0.173 0.000 0.855 35 L CB 0.506 42.328 42.059 -0.394 0.000 1.114 35 L HN -0.065 nan 8.230 nan 0.000 0.485 36 N N 2.832 121.478 118.700 -0.091 0.000 2.406 36 N HA -0.034 4.710 4.740 0.006 0.000 0.274 36 N C 0.717 176.199 175.510 -0.046 0.000 1.249 36 N CA 0.574 53.597 53.050 -0.045 0.000 0.951 36 N CB 0.673 39.155 38.487 -0.008 0.000 1.241 36 N HN 0.820 nan 8.380 nan 0.000 0.485 37 T N 1.320 115.862 114.554 -0.020 0.000 2.977 37 T HA -0.053 4.301 4.350 0.006 0.000 0.271 37 T C 1.383 176.108 174.700 0.042 0.000 1.105 37 T CA 1.120 63.242 62.100 0.036 0.000 1.116 37 T CB 0.142 69.050 68.868 0.066 0.000 0.878 37 T HN 0.437 nan 8.240 nan 0.000 0.509 38 S N 0.313 116.025 115.700 0.020 0.000 2.527 38 S HA 0.259 4.733 4.470 0.006 0.000 0.222 38 S C 1.540 176.145 174.600 0.007 0.000 0.985 38 S CA 0.323 58.529 58.200 0.010 0.000 0.921 38 S CB 0.090 63.290 63.200 -0.001 0.000 0.772 38 S HN 0.422 nan 8.310 nan 0.000 0.529 39 L N -0.543 120.703 121.223 0.038 0.000 2.642 39 L HA 0.400 4.744 4.340 0.006 0.000 0.233 39 L C 1.877 178.839 176.870 0.154 0.000 1.077 39 L CA 0.418 55.317 54.840 0.099 0.000 0.879 39 L CB 0.017 42.182 42.059 0.177 0.000 1.151 39 L HN 0.229 nan 8.230 nan 0.000 0.495 40 A N -0.203 122.670 122.820 0.088 0.000 2.382 40 A HA 0.603 4.926 4.320 0.006 0.000 0.228 40 A C 1.035 178.728 177.584 0.182 0.000 1.217 40 A CA 0.420 52.519 52.037 0.103 0.000 0.923 40 A CB 0.225 19.204 19.000 -0.035 0.000 0.979 40 A HN 0.347 nan 8.150 nan 0.000 0.515 41 G N -1.427 107.456 108.800 0.137 0.000 2.685 41 G HA2 0.098 4.062 3.960 0.006 0.000 0.387 41 G HA3 0.098 4.062 3.960 0.006 0.000 0.387 41 G C -0.437 174.570 174.900 0.178 0.000 1.324 41 G CA -0.341 44.825 45.100 0.110 0.000 0.878 41 G HN 0.748 nan 8.290 nan 0.000 0.527 42 T N 0.966 115.555 114.554 0.058 0.000 2.848 42 T HA 0.561 4.914 4.350 0.006 0.000 0.285 42 T C 0.357 174.996 174.700 -0.103 0.000 0.995 42 T CA -0.587 61.535 62.100 0.036 0.000 0.970 42 T CB 1.258 70.144 68.868 0.029 0.000 0.976 42 T HN 0.660 nan 8.240 nan 0.000 0.441 43 I N 4.431 124.882 120.570 -0.198 0.000 2.496 43 I HA 0.219 4.393 4.170 0.006 0.000 0.285 43 I C 1.368 177.405 176.117 -0.135 0.000 1.080 43 I CA -0.407 60.735 61.300 -0.263 0.000 1.404 43 I CB 0.194 37.991 38.000 -0.339 0.000 1.403 43 I HN 0.752 nan 8.210 nan 0.000 0.539 44 I N 1.267 121.765 120.570 -0.120 0.000 4.227 44 I HA 0.467 4.640 4.170 0.006 0.000 0.334 44 I C 0.333 176.425 176.117 -0.041 0.000 1.341 44 I CA 0.019 61.286 61.300 -0.055 0.000 1.123 44 I CB 0.581 38.569 38.000 -0.020 0.000 1.097 44 I HN 0.600 nan 8.210 nan 0.000 0.399 45 E N 2.267 122.421 120.200 -0.076 0.000 2.381 45 E HA 0.605 4.958 4.350 0.006 0.000 0.286 45 E C -1.431 175.123 176.600 -0.076 0.000 0.960 45 E CA -0.717 55.666 56.400 -0.029 0.000 0.793 45 E CB 2.674 32.401 29.700 0.044 0.000 1.225 45 E HN 0.403 nan 8.360 nan 0.000 0.420 46 I N -0.291 120.275 120.570 -0.007 0.000 2.994 46 I HA 0.783 4.957 4.170 0.006 0.000 0.306 46 I C -1.101 175.074 176.117 0.096 0.000 1.195 46 I CA -0.731 60.567 61.300 -0.003 0.000 1.001 46 I CB 2.531 40.506 38.000 -0.043 0.000 1.244 46 I HN 0.370 nan 8.210 nan 0.000 0.437 47 D N 1.369 121.847 120.400 0.131 0.000 2.725 47 D HA 0.210 4.853 4.640 0.006 0.000 0.292 47 D C -1.469 174.899 176.300 0.113 0.000 1.288 47 D CA -0.698 53.379 54.000 0.129 0.000 0.784 47 D CB 2.175 43.074 40.800 0.166 0.000 1.308 47 D HN 0.664 nan 8.370 nan 0.000 0.429 48 K N 1.054 121.502 120.400 0.079 0.000 2.473 48 K HA -0.021 4.302 4.320 0.006 0.000 0.277 48 K C 0.167 176.832 176.600 0.109 0.000 1.052 48 K CA 0.558 56.886 56.287 0.068 0.000 1.114 48 K CB -0.164 32.362 32.500 0.044 0.000 0.869 48 K HN 0.360 nan 8.250 nan 0.000 0.481 49 N N 1.490 120.245 118.700 0.093 0.000 2.708 49 N HA -0.302 4.441 4.740 0.006 0.000 0.251 49 N C -1.450 174.185 175.510 0.208 0.000 1.123 49 N CA 1.522 54.642 53.050 0.116 0.000 0.739 49 N CB -1.607 36.944 38.487 0.106 0.000 1.113 49 N HN 0.682 nan 8.380 nan 0.000 0.561 50 Y N -0.787 119.518 120.300 0.009 0.000 2.519 50 Y HA 0.633 5.185 4.550 0.004 0.000 0.336 50 Y C -1.426 174.427 175.900 -0.077 0.000 1.089 50 Y CA -0.348 57.735 58.100 -0.028 0.000 1.025 50 Y CB 1.541 40.015 38.460 0.025 0.000 1.318 50 Y HN 0.168 nan 8.280 nan 0.000 0.452 51 A N 5.544 127.854 122.820 -0.849 0.000 2.594 51 A HA 0.699 5.022 4.320 0.006 0.000 0.295 51 A C -2.070 175.003 177.584 -0.852 0.000 1.071 51 A CA -0.969 50.642 52.037 -0.710 0.000 0.685 51 A CB 2.096 20.863 19.000 -0.389 0.000 1.285 51 A HN 0.636 nan 8.150 nan 0.000 0.405 52 K N 0.866 120.929 120.400 -0.561 0.000 2.443 52 K HA 0.720 5.044 4.320 0.006 0.000 0.252 52 K C -0.677 175.772 176.600 -0.252 0.000 0.933 52 K CA 0.005 56.069 56.287 -0.371 0.000 0.792 52 K CB 1.752 34.109 32.500 -0.238 0.000 1.185 52 K HN 1.165 nan 8.250 nan 0.000 0.425 53 S N 3.784 119.357 115.700 -0.211 0.000 2.661 53 S HA 0.725 5.198 4.470 0.006 0.000 0.285 53 S C -0.529 173.985 174.600 -0.143 0.000 1.138 53 S CA -0.968 57.119 58.200 -0.188 0.000 0.855 53 S CB 0.988 64.039 63.200 -0.248 0.000 1.136 53 S HN 0.602 nan 8.310 nan 0.000 0.484 54 I N -0.478 120.012 120.570 -0.133 0.000 2.582 54 I HA 0.736 4.910 4.170 0.006 0.000 0.292 54 I C -1.681 174.363 176.117 -0.122 0.000 1.066 54 I CA -1.197 60.001 61.300 -0.169 0.000 1.053 54 I CB 1.804 39.659 38.000 -0.243 0.000 1.241 54 I HN 0.573 nan 8.210 nan 0.000 0.421 55 L N 6.768 127.915 121.223 -0.126 0.000 2.316 55 L HA 0.582 4.926 4.340 0.006 0.000 0.280 55 L C -0.758 176.058 176.870 -0.091 0.000 1.006 55 L CA -0.290 54.505 54.840 -0.074 0.000 0.836 55 L CB 1.239 43.269 42.059 -0.049 0.000 1.221 55 L HN 0.532 nan 8.230 nan 0.000 0.418 56 I N 4.461 124.990 120.570 -0.069 0.000 2.312 56 I HA 0.219 4.393 4.170 0.006 0.000 0.291 56 I C 0.549 176.637 176.117 -0.048 0.000 1.031 56 I CA -0.501 60.766 61.300 -0.055 0.000 1.293 56 I CB 1.191 39.174 38.000 -0.028 0.000 1.403 56 I HN 0.660 nan 8.210 nan 0.000 0.484 57 T N 2.332 116.859 114.554 -0.045 0.000 2.930 57 T HA 0.351 4.705 4.350 0.006 0.000 0.306 57 T C 0.248 174.907 174.700 -0.070 0.000 1.045 57 T CA -0.650 61.413 62.100 -0.061 0.000 1.134 57 T CB 0.908 69.754 68.868 -0.037 0.000 0.961 57 T HN 0.733 nan 8.240 nan 0.000 0.545 58 T N -1.275 113.210 114.554 -0.115 0.000 2.907 58 T HA 0.485 4.839 4.350 0.006 0.000 0.290 58 T C 1.341 175.970 174.700 -0.119 0.000 1.066 58 T CA -0.401 61.639 62.100 -0.101 0.000 1.012 58 T CB 1.392 70.202 68.868 -0.098 0.000 1.184 58 T HN 0.605 nan 8.240 nan 0.000 0.522 59 S N -1.023 114.628 115.700 -0.083 0.000 2.493 59 S HA -0.033 4.441 4.470 0.006 0.000 0.243 59 S C 0.690 175.231 174.600 -0.099 0.000 0.991 59 S CA 0.588 58.744 58.200 -0.073 0.000 0.957 59 S CB -0.610 62.563 63.200 -0.046 0.000 0.756 59 S HN 0.837 nan 8.310 nan 0.000 0.521 63 A N 2.190 125.071 122.820 0.101 0.000 2.095 63 A HA 0.604 4.927 4.320 0.006 0.000 0.212 63 A C 0.572 178.173 177.584 0.028 0.000 1.162 63 A CA 1.639 53.721 52.037 0.075 0.000 0.753 63 A CB -0.503 18.612 19.000 0.192 0.000 0.840 63 A HN 1.548 nan 8.150 nan 0.000 0.468 64 D N -2.441 117.978 120.400 0.032 0.000 2.752 64 D HA 0.229 4.873 4.640 0.006 0.000 0.313 64 D C -0.513 175.794 176.300 0.012 0.000 1.225 64 D CA 0.042 54.053 54.000 0.018 0.000 0.976 64 D CB -0.008 40.807 40.800 0.025 0.000 1.443 64 D HN -0.050 nan 8.370 nan 0.000 0.515 65 D N -1.007 119.398 120.400 0.008 0.000 2.319 65 D HA -0.068 4.576 4.640 0.006 0.000 0.230 65 D C 0.248 176.554 176.300 0.009 0.000 1.094 65 D CA 0.151 54.154 54.000 0.005 0.000 0.856 65 D CB 0.114 40.915 40.800 0.002 0.000 0.915 65 D HN 0.271 nan 8.370 nan 0.000 0.517 66 Q N -0.216 119.593 119.800 0.015 0.000 2.282 66 Q HA 0.231 4.575 4.340 0.006 0.000 0.206 66 Q C 1.221 177.233 176.000 0.020 0.000 0.878 66 Q CA 0.567 56.381 55.803 0.017 0.000 0.944 66 Q CB 1.056 29.806 28.738 0.021 0.000 1.100 66 Q HN 0.521 nan 8.270 nan 0.000 0.509 67 G N 1.535 110.347 108.800 0.019 0.000 2.157 67 G HA2 -0.252 3.711 3.960 0.006 0.000 0.239 67 G HA3 -0.252 3.711 3.960 0.006 0.000 0.239 67 G C -0.141 174.777 174.900 0.031 0.000 0.982 67 G CA 0.121 45.233 45.100 0.019 0.000 0.650 67 G HN 0.310 nan 8.290 nan 0.000 0.527 68 L N 2.125 123.373 121.223 0.043 0.000 2.410 68 L HA 0.535 4.879 4.340 0.006 0.000 0.273 68 L C 0.492 177.413 176.870 0.085 0.000 1.152 68 L CA -0.487 54.389 54.840 0.061 0.000 0.855 68 L CB 0.274 42.372 42.059 0.066 0.000 1.129 68 L HN 0.137 nan 8.230 nan 0.000 0.463 69 I N 6.110 126.736 120.570 0.093 0.000 2.342 69 I HA 0.102 4.275 4.170 0.006 0.000 0.291 69 I C 0.170 176.421 176.117 0.222 0.000 1.010 69 I CA -0.308 61.071 61.300 0.131 0.000 1.308 69 I CB 0.566 38.620 38.000 0.090 0.000 1.400 69 I HN 0.578 nan 8.210 nan 0.000 0.488 70 F N 5.880 125.933 119.950 0.172 0.000 2.608 70 F HA -0.061 4.471 4.527 0.008 0.000 0.380 70 F C 1.568 177.454 175.800 0.143 0.000 1.083 70 F CA 0.117 58.220 58.000 0.170 0.000 1.266 70 F CB 0.607 39.772 39.000 0.275 0.000 1.076 70 F HN 0.537 nan 8.300 nan 0.000 0.574 71 D N 4.290 124.351 120.400 -0.564 0.000 2.218 71 D HA -0.172 4.471 4.640 0.006 0.000 0.204 71 D C 2.062 178.123 176.300 -0.398 0.000 0.976 71 D CA 1.354 55.047 54.000 -0.513 0.000 0.853 71 D CB -0.131 40.133 40.800 -0.893 0.000 0.939 71 D HN 0.657 nan 8.370 nan 0.000 0.481 72 A N 0.194 122.612 122.820 -0.670 0.000 2.070 72 A HA -0.128 4.195 4.320 0.006 0.000 0.220 72 A C 1.794 179.281 177.584 -0.162 0.000 1.159 72 A CA 0.694 52.507 52.037 -0.374 0.000 0.656 72 A CB -0.786 17.939 19.000 -0.459 0.000 0.800 72 A HN 0.120 nan 8.150 nan 0.000 0.453 73 F N -0.656 119.311 119.950 0.029 0.000 2.325 73 F HA -0.032 4.499 4.527 0.006 0.000 0.299 73 F C 1.835 177.628 175.800 -0.011 0.000 1.090 73 F CA 0.622 58.651 58.000 0.048 0.000 1.392 73 F CB -0.333 38.704 39.000 0.062 0.000 1.053 73 F HN 0.114 nan 8.300 nan 0.000 0.521 74 I N -0.901 119.737 120.570 0.113 0.000 2.286 74 I HA -0.250 3.923 4.170 0.006 0.000 0.245 74 I C 2.288 178.251 176.117 -0.256 0.000 1.104 74 I CA 1.088 62.336 61.300 -0.088 0.000 1.397 74 I CB -0.955 37.001 38.000 -0.074 0.000 1.072 74 I HN 0.061 nan 8.210 nan 0.000 0.417 75 F N 1.351 121.193 119.950 -0.180 0.000 2.134 75 F HA -0.246 4.283 4.527 0.004 0.000 0.299 75 F C 2.466 178.196 175.800 -0.116 0.000 1.097 75 F CA 1.538 59.445 58.000 -0.155 0.000 1.264 75 F CB -0.293 38.725 39.000 0.030 0.000 1.001 75 F HN 0.045 nan 8.300 nan 0.000 0.479 76 A N 0.491 123.322 122.820 0.019 0.000 1.883 76 A HA -0.181 4.142 4.320 0.006 0.000 0.217 76 A C 2.405 179.938 177.584 -0.084 0.000 1.186 76 A CA 2.061 54.081 52.037 -0.028 0.000 0.624 76 A CB -1.625 17.411 19.000 0.059 0.000 0.822 76 A HN 0.524 nan 8.150 nan 0.000 0.444 77 A N -0.280 122.494 122.820 -0.076 0.000 1.877 77 A HA 0.140 4.463 4.320 0.006 0.000 0.216 77 A C 2.526 180.018 177.584 -0.153 0.000 1.186 77 A CA 2.251 54.252 52.037 -0.061 0.000 0.620 77 A CB -1.064 17.884 19.000 -0.087 0.000 0.822 77 A HN 1.133 nan 8.150 nan 0.000 0.443 78 A N 0.133 122.756 122.820 -0.327 0.000 1.933 78 A HA -0.210 4.114 4.320 0.006 0.000 0.218 78 A C 2.030 179.431 177.584 -0.304 0.000 1.175 78 A CA 1.970 53.817 52.037 -0.317 0.000 0.628 78 A CB -0.682 18.081 19.000 -0.396 0.000 0.814 78 A HN 0.576 nan 8.150 nan 0.000 0.444 79 N N -0.969 117.459 118.700 -0.455 0.000 2.069 79 N HA -0.210 4.534 4.740 0.006 0.000 0.191 79 N C 1.604 177.065 175.510 -0.082 0.000 1.031 79 N CA 2.068 54.908 53.050 -0.350 0.000 0.852 79 N CB -0.575 37.682 38.487 -0.383 0.000 1.018 79 N HN 0.704 nan 8.380 nan 0.000 0.423 80 Y N 0.013 120.201 120.300 -0.187 0.000 2.133 80 Y HA -0.142 4.412 4.550 0.005 0.000 0.287 80 Y C 2.417 178.242 175.900 -0.125 0.000 1.134 80 Y CA 0.985 59.010 58.100 -0.125 0.000 1.133 80 Y CB -0.261 38.139 38.460 -0.100 0.000 0.987 80 Y HN -0.078 nan 8.280 nan 0.000 0.502 81 V N 0.668 120.491 119.914 -0.152 0.000 2.490 81 V HA -0.294 3.830 4.120 0.006 0.000 0.250 81 V C 2.433 178.413 176.094 -0.190 0.000 1.061 81 V CA 1.753 63.889 62.300 -0.274 0.000 1.064 81 V CB -0.914 30.754 31.823 -0.258 0.000 0.670 81 V HN 0.590 nan 8.190 nan 0.000 0.461 82 A N -1.051 121.692 122.820 -0.129 0.000 1.865 82 A HA -0.307 4.017 4.320 0.006 0.000 0.217 82 A C 2.076 179.618 177.584 -0.070 0.000 1.191 82 A CA 2.138 54.118 52.037 -0.095 0.000 0.623 82 A CB -0.581 18.369 19.000 -0.085 0.000 0.826 82 A HN 0.658 nan 8.150 nan 0.000 0.444 83 Q N -0.930 118.846 119.800 -0.040 0.000 2.170 83 Q HA -0.062 4.282 4.340 0.006 0.000 0.203 83 Q C 2.279 178.261 176.000 -0.030 0.000 0.976 83 Q CA 1.106 56.902 55.803 -0.012 0.000 0.858 83 Q CB -0.327 28.433 28.738 0.036 0.000 0.907 83 Q HN 0.700 nan 8.270 nan 0.000 0.433 84 A N 0.967 123.737 122.820 -0.082 0.000 2.066 84 A HA -0.133 4.190 4.320 0.006 0.000 0.218 84 A C 2.211 179.725 177.584 -0.116 0.000 1.157 84 A CA 1.389 53.350 52.037 -0.127 0.000 0.670 84 A CB -0.367 18.472 19.000 -0.269 0.000 0.804 84 A HN 0.422 nan 8.150 nan 0.000 0.453 85 S N -0.259 115.371 115.700 -0.116 0.000 2.428 85 S HA -0.049 4.425 4.470 0.006 0.000 0.230 85 S C 1.615 176.198 174.600 -0.028 0.000 1.014 85 S CA 1.205 59.354 58.200 -0.085 0.000 0.957 85 S CB -0.339 62.810 63.200 -0.084 0.000 0.784 85 S HN 0.369 nan 8.310 nan 0.000 0.499 86 I N 1.802 122.355 120.570 -0.028 0.000 2.731 86 I HA 0.145 4.319 4.170 0.006 0.000 0.260 86 I C 1.183 177.289 176.117 -0.018 0.000 1.138 86 I CA 0.431 61.724 61.300 -0.012 0.000 1.461 86 I CB -2.057 35.937 38.000 -0.010 0.000 1.128 86 I HN 0.462 nan 8.210 nan 0.000 0.438 87 N N 2.317 121.000 118.700 -0.028 0.000 2.705 87 N HA -0.171 4.573 4.740 0.006 0.000 0.255 87 N C -0.329 175.156 175.510 -0.042 0.000 1.008 87 N CA 0.224 53.255 53.050 -0.033 0.000 0.742 87 N CB -0.103 38.365 38.487 -0.032 0.000 0.906 87 N HN 0.211 nan 8.380 nan 0.000 0.541 88 K N 0.963 121.336 120.400 -0.045 0.000 2.118 88 K HA 0.093 4.416 4.320 0.006 0.000 0.254 88 K C 1.078 177.603 176.600 -0.125 0.000 0.961 88 K CA -0.434 55.809 56.287 -0.073 0.000 0.876 88 K CB 1.520 33.994 32.500 -0.042 0.000 1.077 88 K HN 0.335 nan 8.250 nan 0.000 0.440 89 E N 1.653 121.701 120.200 -0.254 0.000 2.072 89 E HA -0.091 4.263 4.350 0.006 0.000 0.191 89 E C -0.538 175.813 176.600 -0.416 0.000 0.985 89 E CA 1.193 57.331 56.400 -0.436 0.000 0.801 89 E CB 0.149 29.380 29.700 -0.782 0.000 0.750 89 E HN 0.429 nan 8.360 nan 0.000 0.452 90 F N 1.410 121.343 119.950 -0.028 0.000 2.359 90 F HA 0.326 4.856 4.527 0.005 0.000 0.369 90 F C -0.338 175.398 175.800 -0.107 0.000 1.084 90 F CA -0.999 56.950 58.000 -0.084 0.000 1.096 90 F CB 1.559 40.511 39.000 -0.080 0.000 1.335 90 F HN -0.050 nan 8.300 nan 0.000 0.457 91 S N 1.731 117.450 115.700 0.031 0.000 2.651 91 S HA 0.924 5.397 4.470 0.006 0.000 0.279 91 S C -1.407 173.159 174.600 -0.057 0.000 1.148 91 S CA -0.832 57.359 58.200 -0.015 0.000 0.837 91 S CB 2.417 65.613 63.200 -0.008 0.000 1.138 91 S HN 0.291 nan 8.310 nan 0.000 0.478 92 V N 1.005 120.888 119.914 -0.051 0.000 3.178 92 V HA 0.566 4.690 4.120 0.006 0.000 0.302 92 V C -1.177 174.903 176.094 -0.023 0.000 1.262 92 V CA -0.911 61.356 62.300 -0.055 0.000 1.030 92 V CB 2.105 33.872 31.823 -0.093 0.000 1.074 92 V HN 1.125 nan 8.190 nan 0.000 0.438 93 I N 1.958 122.525 120.570 -0.004 0.000 2.488 93 I HA 0.573 4.747 4.170 0.006 0.000 0.299 93 I C 0.186 176.319 176.117 0.026 0.000 0.984 93 I CA 0.051 61.360 61.300 0.016 0.000 1.250 93 I CB 1.606 39.626 38.000 0.033 0.000 1.389 93 I HN 0.668 nan 8.210 nan 0.000 0.488 94 I N 2.984 123.571 120.570 0.027 0.000 4.456 94 I HA 0.467 4.641 4.170 0.006 0.000 0.329 94 I C 0.463 176.598 176.117 0.030 0.000 1.313 94 I CA 0.150 61.464 61.300 0.023 0.000 1.205 94 I CB 0.852 38.859 38.000 0.011 0.000 1.179 94 I HN 0.905 nan 8.210 nan 0.000 0.419 95 G N 0.547 109.373 108.800 0.043 0.000 2.616 95 G HA2 0.460 4.423 3.960 0.006 0.000 0.294 95 G HA3 0.460 4.423 3.960 0.006 0.000 0.294 95 G C -1.466 173.473 174.900 0.065 0.000 1.489 95 G CA 0.060 45.184 45.100 0.041 0.000 0.836 95 G HN 0.165 nan 8.290 nan 0.000 0.527 96 S N -0.027 115.713 115.700 0.066 0.000 2.570 96 S HA 0.808 5.281 4.470 0.006 0.000 0.270 96 S C -1.402 173.196 174.600 -0.005 0.000 1.149 96 S CA -0.940 57.311 58.200 0.084 0.000 0.837 96 S CB 2.667 66.042 63.200 0.291 0.000 1.124 96 S HN 0.679 nan 8.310 nan 0.000 0.465 97 K N 1.380 121.735 120.400 -0.075 0.000 2.579 97 K HA 0.579 4.902 4.320 0.006 0.000 0.250 97 K C -1.600 174.751 176.600 -0.415 0.000 0.952 97 K CA -0.438 55.709 56.287 -0.235 0.000 0.857 97 K CB 1.084 33.447 32.500 -0.229 0.000 1.123 97 K HN 0.873 nan 8.250 nan 0.000 0.433 98 C N 3.502 122.492 119.300 -0.517 0.000 2.493 98 C HA 0.655 5.119 4.460 0.006 0.000 0.326 98 C C -0.875 173.484 174.990 -1.053 0.000 1.200 98 C CA -0.817 57.758 59.018 -0.737 0.000 1.739 98 C CB 0.269 27.757 27.740 -0.419 0.000 2.300 98 C HN 0.676 nan 8.230 nan 0.000 0.500 99 F N 1.270 120.734 119.950 -0.810 0.000 2.507 99 F HA 0.607 5.133 4.527 -0.002 0.000 0.325 99 F C -0.420 174.781 175.800 -0.998 0.000 1.116 99 F CA -0.753 56.829 58.000 -0.697 0.000 0.930 99 F CB 0.823 39.452 39.000 -0.618 0.000 1.146 99 F HN 0.381 nan 8.300 nan 0.000 0.447 100 F N 3.261 123.120 119.950 -0.151 0.000 2.325 100 F HA 0.342 4.874 4.527 0.008 0.000 0.369 100 F C 0.179 175.964 175.800 -0.025 0.000 1.095 100 F CA -0.874 57.099 58.000 -0.045 0.000 1.082 100 F CB 0.328 39.377 39.000 0.080 0.000 1.289 100 F HN 0.446 nan 8.300 nan 0.000 0.462 101 Y N 1.667 122.103 120.300 0.227 0.000 2.395 101 Y HA 0.390 4.942 4.550 0.003 0.000 0.293 101 Y C 1.179 177.155 175.900 0.127 0.000 1.123 101 Y CA -0.043 58.135 58.100 0.130 0.000 1.227 101 Y CB -0.110 38.382 38.460 0.054 0.000 1.012 101 Y HN 0.486 nan 8.280 nan 0.000 0.552 102 A N 0.051 123.045 122.820 0.290 0.000 2.594 102 A HA 0.590 4.913 4.320 0.006 0.000 0.296 102 A C -2.799 174.893 177.584 0.180 0.000 1.061 102 A CA -1.331 50.825 52.037 0.199 0.000 0.689 102 A CB 0.622 19.721 19.000 0.165 0.000 1.280 102 A HN -0.098 nan 8.150 nan 0.000 0.406 103 P HA 0.577 nan 4.420 nan 0.000 0.277 103 P C -0.784 176.575 177.300 0.098 0.000 1.240 103 P CA -0.321 62.842 63.100 0.105 0.000 0.798 103 P CB 0.650 32.391 31.700 0.069 0.000 0.979 104 L N 1.741 123.019 121.223 0.092 0.000 2.439 104 L HA 0.381 4.725 4.340 0.006 0.000 0.261 104 L C 0.972 177.879 176.870 0.061 0.000 1.153 104 L CA 0.231 55.116 54.840 0.076 0.000 0.808 104 L CB 0.018 42.117 42.059 0.067 0.000 1.126 104 L HN 0.456 nan 8.230 nan 0.000 0.460 105 K N 1.600 122.030 120.400 0.051 0.000 2.259 105 K HA 0.426 4.749 4.320 0.006 0.000 0.252 105 K C -0.792 175.825 176.600 0.028 0.000 0.936 105 K CA -0.714 55.598 56.287 0.041 0.000 0.810 105 K CB 1.150 33.675 32.500 0.040 0.000 1.143 105 K HN 0.498 nan 8.250 nan 0.000 0.427 106 L N 4.057 125.291 121.223 0.019 0.000 2.615 106 L HA -0.021 4.323 4.340 0.006 0.000 0.284 106 L C 0.846 177.722 176.870 0.011 0.000 1.237 106 L CA 2.366 57.209 54.840 0.005 0.000 0.905 106 L CB -0.090 41.968 42.059 -0.001 0.000 1.149 106 L HN 1.197 nan 8.230 nan 0.000 0.499 107 G N 2.828 111.632 108.800 0.007 0.000 2.259 107 G HA2 -0.240 3.724 3.960 0.006 0.000 0.217 107 G HA3 -0.240 3.724 3.960 0.006 0.000 0.217 107 G C -0.142 174.775 174.900 0.028 0.000 1.001 107 G CA 0.106 45.216 45.100 0.018 0.000 0.627 107 G HN 0.786 nan 8.290 nan 0.000 0.501 108 D N 0.457 120.873 120.400 0.026 0.000 2.339 108 D HA 0.519 5.162 4.640 0.006 0.000 0.245 108 D C 0.481 176.786 176.300 0.008 0.000 1.115 108 D CA -0.066 53.953 54.000 0.032 0.000 0.917 108 D CB 1.969 42.794 40.800 0.042 0.000 1.192 108 D HN 1.056 nan 8.370 nan 0.000 0.428 109 V N 0.517 120.430 119.914 -0.003 0.000 2.459 109 V HA 0.537 4.661 4.120 0.006 0.000 0.295 109 V C -0.993 175.038 176.094 -0.104 0.000 1.029 109 V CA -1.079 61.165 62.300 -0.094 0.000 0.874 109 V CB 1.126 32.818 31.823 -0.219 0.000 0.985 109 V HN 0.563 nan 8.190 nan 0.000 0.438 110 L N 5.365 126.525 121.223 -0.105 0.000 2.292 110 L HA 0.598 4.941 4.340 0.006 0.000 0.284 110 L C 0.113 176.915 176.870 -0.114 0.000 1.065 110 L CA 0.383 55.184 54.840 -0.065 0.000 0.806 110 L CB 1.214 43.247 42.059 -0.044 0.000 1.175 110 L HN 0.839 nan 8.230 nan 0.000 0.431 111 E N 5.480 125.653 120.200 -0.044 0.000 2.113 111 E HA 0.471 4.825 4.350 0.006 0.000 0.273 111 E C -1.385 175.233 176.600 0.030 0.000 0.924 111 E CA -0.617 55.757 56.400 -0.043 0.000 0.764 111 E CB 1.518 31.218 29.700 0.000 0.000 1.104 111 E HN 0.373 nan 8.360 nan 0.000 0.406 112 L N 2.270 123.476 121.223 -0.029 0.000 2.334 112 L HA 0.481 4.825 4.340 0.006 0.000 0.273 112 L C -0.146 176.683 176.870 -0.069 0.000 1.013 112 L CA -0.526 54.304 54.840 -0.017 0.000 0.816 112 L CB 1.568 43.588 42.059 -0.065 0.000 1.278 112 L HN 0.499 nan 8.230 nan 0.000 0.431 113 E N 1.169 121.339 120.200 -0.050 0.000 2.272 113 E HA 0.835 5.188 4.350 0.006 0.000 0.269 113 E C -1.666 174.801 176.600 -0.222 0.000 0.877 113 E CA -0.820 55.475 56.400 -0.174 0.000 0.755 113 E CB 1.994 31.665 29.700 -0.049 0.000 1.192 113 E HN 0.731 nan 8.360 nan 0.000 0.422 114 A N 4.246 126.820 122.820 -0.410 0.000 2.374 114 A HA 0.575 4.899 4.320 0.006 0.000 0.305 114 A C -1.531 175.856 177.584 -0.329 0.000 1.053 114 A CA -0.665 51.202 52.037 -0.282 0.000 0.726 114 A CB 1.119 19.995 19.000 -0.208 0.000 1.229 114 A HN 0.679 nan 8.150 nan 0.000 0.431 115 H N 1.243 120.344 119.070 0.052 0.000 2.658 115 H HA 0.566 5.126 4.556 0.006 0.000 0.337 115 H C -0.091 175.271 175.328 0.055 0.000 1.009 115 H CA -0.114 55.998 56.048 0.106 0.000 1.231 115 H CB 1.867 31.702 29.762 0.122 0.000 1.508 115 H HN 0.873 nan 8.280 nan 0.000 0.517 116 A N 5.175 128.099 122.820 0.173 0.000 2.362 116 A HA 0.421 4.745 4.320 0.006 0.000 0.276 116 A C 0.488 178.124 177.584 0.087 0.000 1.153 116 A CA -0.524 51.570 52.037 0.096 0.000 0.813 116 A CB 0.194 19.233 19.000 0.065 0.000 1.081 116 A HN 0.626 nan 8.150 nan 0.000 0.507 124 K N 2.254 122.659 120.400 0.008 0.000 2.248 124 K HA 0.300 4.623 4.320 0.006 0.000 0.281 124 K C -0.804 175.801 176.600 0.009 0.000 1.054 124 K CA -0.397 55.895 56.287 0.007 0.000 0.903 124 K CB 0.537 33.041 32.500 0.007 0.000 1.077 124 K HN -0.076 nan 8.250 nan 0.000 0.474 125 R N 2.770 123.275 120.500 0.009 0.000 2.750 125 R HA 0.313 4.657 4.340 0.006 0.000 0.281 125 R C -1.133 175.174 176.300 0.011 0.000 0.972 125 R CA -0.961 55.145 56.100 0.011 0.000 0.912 125 R CB 1.431 31.738 30.300 0.013 0.000 1.187 125 R HN 0.605 nan 8.270 nan 0.000 0.464 126 D N 1.160 121.569 120.400 0.015 0.000 2.232 126 D HA 0.344 4.987 4.640 0.006 0.000 0.242 126 D C -0.584 175.730 176.300 0.023 0.000 1.093 126 D CA -0.308 53.701 54.000 0.016 0.000 0.845 126 D CB 1.976 42.786 40.800 0.016 0.000 1.124 126 D HN 0.023 nan 8.370 nan 0.000 0.467 127 V N 3.002 122.926 119.914 0.017 0.000 2.409 127 V HA 0.243 4.366 4.120 0.006 0.000 0.291 127 V C 0.106 176.215 176.094 0.026 0.000 1.020 127 V CA -0.913 61.401 62.300 0.024 0.000 0.848 127 V CB 1.830 33.653 31.823 -0.001 0.000 0.990 127 V HN 0.267 nan 8.190 nan 0.000 0.430 128 K N 4.094 124.530 120.400 0.059 0.000 2.285 128 K HA 0.543 4.867 4.320 0.006 0.000 0.286 128 K C -0.943 175.689 176.600 0.054 0.000 1.072 128 K CA -0.005 56.319 56.287 0.062 0.000 0.913 128 K CB 0.998 33.564 32.500 0.111 0.000 1.067 128 K HN 0.459 nan 8.250 nan 0.000 0.479 129 V N 4.853 124.783 119.914 0.027 0.000 2.555 129 V HA 0.558 4.682 4.120 0.006 0.000 0.302 129 V C -0.702 175.434 176.094 0.070 0.000 1.038 129 V CA -0.941 61.388 62.300 0.049 0.000 0.887 129 V CB 1.929 33.807 31.823 0.092 0.000 0.991 129 V HN 0.476 nan 8.190 nan 0.000 0.434 130 V N 2.597 122.577 119.914 0.111 0.000 2.709 130 V HA 0.860 4.983 4.120 0.006 0.000 0.308 130 V C 0.310 176.509 176.094 0.174 0.000 1.062 130 V CA -0.375 61.998 62.300 0.123 0.000 0.901 130 V CB 2.075 33.989 31.823 0.151 0.000 1.003 130 V HN 1.001 nan 8.190 nan 0.000 0.425 131 G N 1.924 110.819 108.800 0.159 0.000 2.495 131 G HA2 0.729 4.693 3.960 0.006 0.000 0.318 131 G HA3 0.729 4.693 3.960 0.006 0.000 0.318 131 G C -1.184 173.697 174.900 -0.031 0.000 1.257 131 G CA -0.386 44.794 45.100 0.132 0.000 0.962 131 G HN 0.684 nan 8.290 nan 0.000 0.483 132 H N 0.359 119.485 119.070 0.093 0.000 2.690 132 H HA 0.471 5.031 4.556 0.006 0.000 0.368 132 H C -1.058 174.308 175.328 0.064 0.000 1.150 132 H CA -0.533 55.569 56.048 0.090 0.000 1.174 132 H CB 2.837 32.646 29.762 0.079 0.000 1.684 132 H HN 0.252 nan 8.280 nan 0.000 0.538 133 V N 3.938 123.962 119.914 0.183 0.000 2.334 133 V HA 0.125 4.249 4.120 0.006 0.000 0.281 133 V C 0.404 176.584 176.094 0.143 0.000 1.016 133 V CA -0.436 61.942 62.300 0.130 0.000 0.832 133 V CB 0.769 32.651 31.823 0.099 0.000 0.999 133 V HN 0.859 nan 8.190 nan 0.000 0.439 134 K N 3.067 123.551 120.400 0.140 0.000 1.751 134 K HA -0.244 4.079 4.320 0.006 0.000 0.134 134 K C 0.861 177.541 176.600 0.133 0.000 1.167 134 K CA 1.722 58.086 56.287 0.128 0.000 0.330 134 K CB -0.615 31.947 32.500 0.104 0.000 0.663 134 K HN 0.670 nan 8.250 nan 0.000 0.817 135 E N 0.519 120.790 120.200 0.119 0.000 2.479 135 E HA 0.176 4.529 4.350 0.006 0.000 0.193 135 E C 0.067 176.792 176.600 0.209 0.000 1.049 135 E CA 0.512 56.986 56.400 0.122 0.000 0.870 135 E CB 0.044 29.790 29.700 0.076 0.000 0.944 135 E HN 0.278 nan 8.360 nan 0.000 0.492 136 I N 1.509 122.201 120.570 0.203 0.000 2.331 136 I HA 0.118 4.291 4.170 0.006 0.000 0.292 136 I C 0.702 176.906 176.117 0.146 0.000 0.998 136 I CA -0.375 61.024 61.300 0.166 0.000 1.267 136 I CB 1.327 39.389 38.000 0.105 0.000 1.386 136 I HN -0.238 nan 8.210 nan 0.000 0.476 140 E N 3.409 122.886 120.200 -1.206 0.000 2.343 140 E HA 0.742 5.096 4.350 0.006 0.000 0.278 140 E C -1.352 174.638 176.600 -1.016 0.000 0.910 140 E CA -0.820 55.136 56.400 -0.740 0.000 0.757 140 E CB 2.442 32.047 29.700 -0.158 0.000 1.218 140 E HN 1.161 nan 8.360 nan 0.000 0.435 141 G N 1.203 109.640 108.800 -0.605 0.000 2.632 141 G HA2 0.438 4.401 3.960 0.006 0.000 0.292 141 G HA3 0.438 4.401 3.960 0.006 0.000 0.292 141 G C -1.342 173.456 174.900 -0.171 0.000 1.465 141 G CA -0.576 44.247 45.100 -0.461 0.000 0.824 141 G HN 0.334 nan 8.290 nan 0.000 0.509 142 T N 1.281 115.761 114.554 -0.124 0.000 2.779 142 T HA 0.639 4.992 4.350 0.006 0.000 0.280 142 T C -0.092 174.594 174.700 -0.024 0.000 0.987 142 T CA -0.170 61.901 62.100 -0.048 0.000 0.966 142 T CB 1.042 69.891 68.868 -0.031 0.000 0.933 142 T HN 0.391 nan 8.240 nan 0.000 0.442 143 I N 3.071 123.636 120.570 -0.008 0.000 2.465 143 I HA 0.295 4.469 4.170 0.006 0.000 0.291 143 I C -0.066 176.054 176.117 0.005 0.000 1.014 143 I CA -0.924 60.379 61.300 0.005 0.000 1.093 143 I CB 2.148 40.132 38.000 -0.027 0.000 1.267 143 I HN 0.467 nan 8.210 nan 0.000 0.431 144 Q N 5.421 125.230 119.800 0.016 0.000 2.322 144 Q HA 0.470 4.814 4.340 0.006 0.000 0.256 144 Q C -0.957 175.048 176.000 0.009 0.000 0.960 144 Q CA -0.543 55.267 55.803 0.011 0.000 0.934 144 Q CB 2.299 31.044 28.738 0.012 0.000 1.200 144 Q HN 0.376 nan 8.270 nan 0.000 0.435 145 V N 3.421 123.337 119.914 0.003 0.000 2.483 145 V HA 0.422 4.546 4.120 0.006 0.000 0.295 145 V C -0.154 175.940 176.094 -0.000 0.000 1.035 145 V CA -0.708 61.591 62.300 -0.001 0.000 0.896 145 V CB 1.846 33.665 31.823 -0.006 0.000 0.986 145 V HN 0.505 nan 8.190 nan 0.000 0.447 146 V N 3.957 123.869 119.914 -0.004 0.000 2.540 146 V HA 0.680 4.804 4.120 0.006 0.000 0.302 146 V C 0.005 176.097 176.094 -0.005 0.000 1.035 146 V CA -0.370 61.928 62.300 -0.003 0.000 0.873 146 V CB 2.162 33.982 31.823 -0.006 0.000 0.992 146 V HN 1.015 nan 8.190 nan 0.000 0.428 147 S N 2.614 118.318 115.700 0.006 0.000 2.638 147 S HA 0.965 5.439 4.470 0.006 0.000 0.302 147 S C -0.361 174.262 174.600 0.037 0.000 1.096 147 S CA -0.463 57.750 58.200 0.023 0.000 0.953 147 S CB 2.335 65.548 63.200 0.023 0.000 1.107 147 S HN 0.968 nan 8.310 nan 0.000 0.503 148 T N -1.809 112.794 114.554 0.081 0.000 2.864 148 T HA 0.524 4.878 4.350 0.006 0.000 0.299 148 T C -0.714 174.094 174.700 0.179 0.000 1.166 148 T CA -0.692 61.456 62.100 0.080 0.000 1.007 148 T CB 1.266 70.144 68.868 0.016 0.000 1.219 148 T HN 0.350 nan 8.240 nan 0.000 0.506 149 D N 0.197 120.679 120.400 0.137 0.000 2.355 149 D HA 0.200 4.843 4.640 0.006 0.000 0.218 149 D C 0.382 176.851 176.300 0.283 0.000 1.004 149 D CA 0.773 54.889 54.000 0.194 0.000 0.880 149 D CB 0.371 41.232 40.800 0.102 0.000 0.911 149 D HN 0.726 nan 8.370 nan 0.000 0.528 150 E N -0.791 119.445 120.200 0.060 0.000 2.390 150 E HA 0.081 4.434 4.350 0.006 0.000 0.277 150 E C -0.892 175.196 176.600 -0.854 0.000 0.939 150 E CA -0.761 55.392 56.400 -0.411 0.000 0.769 150 E CB 1.168 30.767 29.700 -0.169 0.000 1.251 150 E HN -0.019 nan 8.360 nan 0.000 0.450 151 H N 3.672 121.876 119.070 -1.442 0.000 3.064 151 H HA -0.015 4.545 4.556 0.007 0.000 0.329 151 H C 1.246 176.343 175.328 -0.386 0.000 1.020 151 H CA 1.135 56.656 56.048 -0.879 0.000 1.402 151 H CB 0.745 30.160 29.762 -0.578 0.000 1.379 151 H HN 0.526 nan 8.280 nan 0.000 0.594 152 I N 3.659 123.860 120.570 -0.616 0.000 2.248 152 I HA -0.324 3.849 4.170 0.006 0.000 0.248 152 I C 2.323 178.440 176.117 -0.000 0.000 1.107 152 I CA 1.417 62.535 61.300 -0.302 0.000 1.373 152 I CB -0.763 37.025 38.000 -0.352 0.000 1.055 152 I HN 0.471 nan 8.210 nan 0.000 0.418 153 F N 1.125 121.179 119.950 0.173 0.000 2.546 153 F HA -0.051 4.480 4.527 0.006 0.000 0.298 153 F C 1.954 177.786 175.800 0.053 0.000 1.120 153 F CA 0.520 58.612 58.000 0.153 0.000 1.456 153 F CB -0.174 38.956 39.000 0.217 0.000 1.088 153 F HN 0.076 nan 8.300 nan 0.000 0.572 154 K N 0.596 121.111 120.400 0.192 0.000 2.373 154 K HA 0.233 4.557 4.320 0.006 0.000 0.202 154 K C 0.173 176.793 176.600 0.033 0.000 1.025 154 K CA -0.071 56.259 56.287 0.072 0.000 1.115 154 K CB 0.315 32.822 32.500 0.011 0.000 0.858 154 K HN 0.101 nan 8.250 nan 0.000 0.525 155 L N 0.000 121.247 121.223 0.040 0.000 2.949 155 L HA 0.000 4.344 4.340 0.006 0.000 0.249 155 L CA 0.000 54.846 54.840 0.010 0.000 0.813 155 L CB 0.000 42.071 42.059 0.019 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502