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 2dxc_1_K DATA FIRST_RESID 3 DATA SEQUENCE SSIREEVHRH LGTVALMQPA LHQQTHAPAP TEITHTLFRA YTRVPHDVGG DATA SEQUENCE EADVPIEYHE KEEEIWELNT FATCECLAWR GVWTAEERRR KQNCDVGQTV DATA SEQUENCE YLGMPYYGRW LLTAARILVD KQFVTLTELH NKIVEMRERV ASGQGLGEYL DATA SEQUENCE PP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.615 174.600 0.024 0.000 1.055 3 S CA 0.000 58.214 58.200 0.024 0.000 1.107 3 S CB 0.000 63.210 63.200 0.017 0.000 0.593 4 S N 0.875 116.583 115.700 0.014 0.000 2.402 4 S HA 0.019 4.489 4.470 -0.000 0.000 0.229 4 S C 1.636 176.240 174.600 0.006 0.000 1.021 4 S CA 1.707 59.914 58.200 0.012 0.000 0.974 4 S CB -0.468 62.735 63.200 0.006 0.000 0.800 4 S HN 0.475 nan 8.310 nan 0.000 0.484 5 I N 1.685 122.254 120.570 -0.003 0.000 2.233 5 I HA -0.012 4.158 4.170 -0.000 0.000 0.243 5 I C 2.596 178.695 176.117 -0.029 0.000 1.093 5 I CA 0.940 62.228 61.300 -0.020 0.000 1.380 5 I CB -0.465 37.519 38.000 -0.026 0.000 1.067 5 I HN 0.100 nan 8.210 nan 0.000 0.413 6 R N 0.926 121.420 120.500 -0.009 0.000 2.096 6 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 6 R C 2.103 178.433 176.300 0.050 0.000 1.127 6 R CA 1.230 57.325 56.100 -0.009 0.000 0.968 6 R CB -0.838 29.506 30.300 0.074 0.000 0.861 6 R HN 0.535 nan 8.270 nan 0.000 0.440 7 E N 0.413 120.662 120.200 0.082 0.000 2.077 7 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 7 E C 1.909 178.551 176.600 0.069 0.000 0.989 7 E CA 1.003 57.465 56.400 0.104 0.000 0.800 7 E CB -0.060 29.677 29.700 0.062 0.000 0.746 7 E HN 0.451 nan 8.360 nan 0.000 0.452 8 E N 0.598 120.813 120.200 0.024 0.000 2.106 8 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 8 E C 2.098 178.701 176.600 0.005 0.000 0.984 8 E CA 0.659 57.069 56.400 0.017 0.000 0.806 8 E CB 0.239 29.936 29.700 -0.005 0.000 0.750 8 E HN 0.020 nan 8.360 nan 0.000 0.458 9 V N 1.171 121.042 119.914 -0.072 0.000 2.295 9 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 9 V C 2.204 178.224 176.094 -0.124 0.000 1.049 9 V CA 2.019 64.230 62.300 -0.148 0.000 1.024 9 V CB -0.616 31.029 31.823 -0.296 0.000 0.648 9 V HN 0.445 nan 8.190 nan 0.000 0.447 10 H N -0.104 118.992 119.070 0.043 0.000 2.423 10 H HA -0.016 4.540 4.556 -0.000 0.000 0.297 10 H C 2.526 177.876 175.328 0.038 0.000 1.075 10 H CA 1.220 57.288 56.048 0.035 0.000 1.342 10 H CB -0.079 29.692 29.762 0.014 0.000 1.395 10 H HN 0.383 nan 8.280 nan 0.000 0.530 11 R N -0.246 120.336 120.500 0.136 0.000 2.092 11 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 11 R C 2.272 178.621 176.300 0.083 0.000 1.119 11 R CA 0.661 56.815 56.100 0.090 0.000 0.970 11 R CB -0.255 30.088 30.300 0.071 0.000 0.864 11 R HN 0.465 nan 8.270 nan 0.000 0.440 12 H N 1.121 120.192 119.070 0.003 0.000 2.326 12 H HA -0.058 4.498 4.556 -0.000 0.000 0.301 12 H C 2.045 177.372 175.328 -0.002 0.000 1.081 12 H CA 1.390 57.433 56.048 -0.008 0.000 1.334 12 H CB 0.064 29.810 29.762 -0.026 0.000 1.385 12 H HN 0.126 nan 8.280 nan 0.000 0.504 13 L N -0.115 121.145 121.223 0.062 0.000 2.127 13 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 13 L C 2.863 179.715 176.870 -0.030 0.000 1.089 13 L CA 1.130 55.979 54.840 0.015 0.000 0.757 13 L CB -0.483 41.625 42.059 0.081 0.000 0.899 13 L HN 0.349 nan 8.230 nan 0.000 0.434 14 G N -1.517 107.278 108.800 -0.008 0.000 2.453 14 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.215 14 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.215 14 G C 1.569 176.439 174.900 -0.050 0.000 1.147 14 G CA 0.795 45.885 45.100 -0.017 0.000 0.802 14 G HN 0.229 nan 8.290 nan 0.000 0.535 15 T N 1.388 115.892 114.554 -0.082 0.000 2.812 15 T HA -0.110 4.240 4.350 -0.000 0.000 0.264 15 T C 2.695 177.314 174.700 -0.135 0.000 1.042 15 T CA 1.528 63.569 62.100 -0.097 0.000 1.140 15 T CB -0.310 68.502 68.868 -0.093 0.000 0.870 15 T HN 0.273 nan 8.240 nan 0.000 0.445 16 V N 0.868 120.645 119.914 -0.228 0.000 2.720 16 V HA 0.003 4.123 4.120 -0.000 0.000 0.256 16 V C 2.596 178.629 176.094 -0.102 0.000 1.082 16 V CA 1.279 63.461 62.300 -0.197 0.000 1.101 16 V CB -1.598 30.065 31.823 -0.267 0.000 0.693 16 V HN 0.415 nan 8.190 nan 0.000 0.479 17 A N 0.844 123.617 122.820 -0.079 0.000 1.972 17 A HA 0.000 4.320 4.320 -0.000 0.000 0.219 17 A C 2.184 179.746 177.584 -0.036 0.000 1.169 17 A CA 1.925 53.936 52.037 -0.045 0.000 0.635 17 A CB -0.616 18.365 19.000 -0.032 0.000 0.810 17 A HN 0.595 nan 8.150 nan 0.000 0.446 18 L N -1.255 119.943 121.223 -0.042 0.000 2.191 18 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 18 L C 2.209 179.059 176.870 -0.034 0.000 1.103 18 L CA 1.076 55.896 54.840 -0.033 0.000 0.769 18 L CB -0.388 41.650 42.059 -0.034 0.000 0.908 18 L HN 0.429 nan 8.230 nan 0.000 0.438 19 M N -0.996 118.580 119.600 -0.040 0.000 2.431 19 M HA 0.057 4.537 4.480 -0.000 0.000 0.237 19 M C 0.487 176.772 176.300 -0.024 0.000 1.130 19 M CA -0.198 55.082 55.300 -0.034 0.000 1.002 19 M CB 0.032 32.610 32.600 -0.038 0.000 1.524 19 M HN 0.015 nan 8.290 nan 0.000 0.482 20 Q N 3.237 123.024 119.800 -0.021 0.000 2.262 20 Q HA 0.094 4.434 4.340 -0.000 0.000 0.298 20 Q C -2.273 173.726 176.000 -0.002 0.000 1.083 20 Q CA -0.623 55.174 55.803 -0.010 0.000 0.962 20 Q CB 0.104 28.838 28.738 -0.006 0.000 1.104 20 Q HN 0.072 nan 8.270 nan 0.000 0.376 21 P HA 0.370 nan 4.420 nan 0.000 0.269 21 P C -1.528 175.784 177.300 0.020 0.000 1.209 21 P CA 0.022 63.127 63.100 0.009 0.000 0.776 21 P CB 1.130 32.835 31.700 0.009 0.000 0.876 22 A N 1.811 124.650 122.820 0.032 0.000 2.601 22 A HA 0.551 4.871 4.320 -0.000 0.000 0.291 22 A C -1.656 175.967 177.584 0.067 0.000 1.075 22 A CA -0.672 51.395 52.037 0.050 0.000 0.671 22 A CB 0.755 19.797 19.000 0.070 0.000 1.277 22 A HN 0.409 nan 8.150 nan 0.000 0.417 23 L N 2.730 123.991 121.223 0.063 0.000 2.270 23 L HA 0.315 4.655 4.340 -0.000 0.000 0.286 23 L C -0.046 176.878 176.870 0.090 0.000 1.059 23 L CA -0.296 54.583 54.840 0.065 0.000 0.839 23 L CB 0.525 42.606 42.059 0.037 0.000 1.221 23 L HN 0.777 nan 8.230 nan 0.000 0.431 24 H N 5.142 124.221 119.070 0.014 0.000 2.741 24 H HA 0.128 4.684 4.556 -0.000 0.000 0.282 24 H C -0.723 174.618 175.328 0.021 0.000 1.122 24 H CA -0.235 55.822 56.048 0.015 0.000 1.293 24 H CB 1.015 30.786 29.762 0.015 0.000 1.415 24 H HN 0.585 nan 8.280 nan 0.000 0.472 25 Q N 5.621 125.313 119.800 -0.180 0.000 2.430 25 Q HA 0.151 4.491 4.340 -0.000 0.000 0.245 25 Q C -0.614 175.271 176.000 -0.192 0.000 1.021 25 Q CA -0.700 55.037 55.803 -0.109 0.000 0.867 25 Q CB 0.677 29.381 28.738 -0.057 0.000 1.210 25 Q HN 0.692 nan 8.270 nan 0.000 0.487 26 Q N 1.693 121.430 119.800 -0.105 0.000 2.364 26 Q HA 0.097 4.437 4.340 -0.000 0.000 0.267 26 Q C -0.306 175.579 176.000 -0.192 0.000 0.999 26 Q CA 0.461 56.177 55.803 -0.145 0.000 0.886 26 Q CB 0.849 29.607 28.738 0.035 0.000 1.243 26 Q HN 0.587 nan 8.270 nan 0.000 0.415 27 T N -0.509 113.852 114.554 -0.321 0.000 2.770 27 T HA 0.323 4.673 4.350 -0.000 0.000 0.283 27 T C -0.516 173.929 174.700 -0.426 0.000 0.988 27 T CA -0.876 61.081 62.100 -0.238 0.000 0.957 27 T CB 0.703 69.511 68.868 -0.099 0.000 0.930 27 T HN 0.507 nan 8.240 nan 0.000 0.443 28 H N 2.849 121.914 119.070 -0.008 0.000 2.418 28 H HA 0.512 5.068 4.556 0.000 0.000 0.238 28 H C 0.849 176.163 175.328 -0.023 0.000 1.403 28 H CA -0.179 55.862 56.048 -0.011 0.000 1.419 28 H CB 0.453 30.215 29.762 -0.000 0.000 1.463 28 H HN 1.165 nan 8.280 nan 0.000 0.515 29 A N 3.062 125.890 122.820 0.014 0.000 2.416 29 A HA -0.155 4.165 4.320 -0.000 0.000 0.293 29 A C -1.721 175.862 177.584 -0.002 0.000 1.452 29 A CA -0.324 51.704 52.037 -0.014 0.000 0.738 29 A CB -1.603 17.401 19.000 0.007 0.000 1.123 29 A HN 0.478 nan 8.150 nan 0.000 0.389 30 P HA 0.468 nan 4.420 nan 0.000 0.270 30 P C 0.410 177.711 177.300 0.002 0.000 1.223 30 P CA 0.389 63.492 63.100 0.005 0.000 0.785 30 P CB 0.631 32.335 31.700 0.007 0.000 0.923 31 A N 3.194 126.023 122.820 0.015 0.000 2.406 31 A HA 0.251 4.571 4.320 -0.000 0.000 0.243 31 A C -1.214 176.383 177.584 0.022 0.000 1.082 31 A CA -0.948 51.098 52.037 0.016 0.000 0.786 31 A CB -1.049 17.962 19.000 0.018 0.000 1.029 31 A HN 0.385 nan 8.150 nan 0.000 0.495 32 P HA -0.151 nan 4.420 nan 0.000 0.218 32 P C 1.398 178.724 177.300 0.043 0.000 1.146 32 P CA 2.079 65.203 63.100 0.039 0.000 0.813 32 P CB -0.105 31.615 31.700 0.033 0.000 0.778 33 T N -3.825 110.748 114.554 0.032 0.000 3.113 33 T HA -0.035 4.315 4.350 -0.000 0.000 0.263 33 T C 1.235 175.959 174.700 0.040 0.000 1.143 33 T CA 0.822 62.941 62.100 0.032 0.000 1.090 33 T CB -0.448 68.434 68.868 0.024 0.000 0.922 33 T HN 0.059 nan 8.240 nan 0.000 0.521 34 E N 0.469 120.697 120.200 0.045 0.000 2.481 34 E HA 0.245 4.595 4.350 -0.000 0.000 0.198 34 E C 0.071 176.717 176.600 0.077 0.000 1.027 34 E CA -0.078 56.353 56.400 0.052 0.000 0.900 34 E CB 0.372 30.099 29.700 0.045 0.000 0.993 34 E HN 0.501 nan 8.360 nan 0.000 0.482 35 I N 2.734 123.358 120.570 0.090 0.000 2.307 35 I HA 0.108 4.278 4.170 -0.000 0.000 0.289 35 I C 0.831 177.031 176.117 0.137 0.000 1.021 35 I CA -0.307 61.077 61.300 0.140 0.000 1.224 35 I CB 0.673 38.777 38.000 0.172 0.000 1.376 35 I HN -0.163 nan 8.210 nan 0.000 0.470 36 T N 1.322 115.956 114.554 0.134 0.000 2.847 36 T HA 0.177 4.527 4.350 -0.000 0.000 0.279 36 T C 1.254 176.052 174.700 0.163 0.000 0.984 36 T CA -0.169 62.003 62.100 0.121 0.000 0.988 36 T CB 1.233 70.155 68.868 0.090 0.000 1.040 36 T HN 0.632 nan 8.240 nan 0.000 0.528 37 H N 0.413 119.529 119.070 0.076 0.000 2.387 37 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 37 H C 1.935 177.347 175.328 0.142 0.000 1.090 37 H CA 2.528 58.629 56.048 0.089 0.000 1.332 37 H CB -0.841 28.935 29.762 0.023 0.000 1.386 37 H HN 0.691 nan 8.280 nan 0.000 0.516 38 T N 0.874 115.395 114.554 -0.054 0.000 2.684 38 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 38 T C 2.236 176.879 174.700 -0.095 0.000 1.036 38 T CA 1.561 63.596 62.100 -0.109 0.000 1.148 38 T CB -0.318 68.540 68.868 -0.017 0.000 0.863 38 T HN 0.260 nan 8.240 nan 0.000 0.436 39 L N -0.349 120.872 121.223 -0.004 0.000 2.093 39 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 39 L C 2.260 179.197 176.870 0.112 0.000 1.085 39 L CA 1.142 55.988 54.840 0.010 0.000 0.755 39 L CB -0.525 41.621 42.059 0.144 0.000 0.904 39 L HN 0.209 nan 8.230 nan 0.000 0.435 40 F N 0.975 120.941 119.950 0.026 0.000 2.095 40 F HA -0.287 4.240 4.527 -0.000 0.000 0.298 40 F C 2.858 178.644 175.800 -0.023 0.000 1.104 40 F CA 1.805 59.836 58.000 0.051 0.000 1.232 40 F CB -0.162 38.856 39.000 0.031 0.000 0.987 40 F HN -0.116 nan 8.300 nan 0.000 0.475 41 R N 0.208 120.721 120.500 0.022 0.000 2.096 41 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 41 R C 2.293 178.522 176.300 -0.118 0.000 1.127 41 R CA 1.240 57.302 56.100 -0.064 0.000 0.968 41 R CB -0.566 29.630 30.300 -0.173 0.000 0.861 41 R HN 0.373 nan 8.270 nan 0.000 0.440 42 A N -0.250 122.475 122.820 -0.158 0.000 1.930 42 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 42 A C 1.738 179.178 177.584 -0.240 0.000 1.175 42 A CA 0.987 52.895 52.037 -0.215 0.000 0.627 42 A CB -0.581 18.240 19.000 -0.298 0.000 0.815 42 A HN 0.437 nan 8.150 nan 0.000 0.443 43 Y N 0.808 121.010 120.300 -0.165 0.000 2.263 43 Y HA -0.086 4.464 4.550 0.000 0.000 0.292 43 Y C 2.780 178.539 175.900 -0.234 0.000 1.130 43 Y CA 1.632 59.619 58.100 -0.187 0.000 1.179 43 Y CB -0.480 37.855 38.460 -0.208 0.000 0.998 43 Y HN 0.450 nan 8.280 nan 0.000 0.532 44 T N -0.895 113.553 114.554 -0.177 0.000 3.144 44 T HA 0.121 4.471 4.350 -0.000 0.000 0.249 44 T C 0.691 175.316 174.700 -0.125 0.000 1.089 44 T CA -0.616 61.354 62.100 -0.218 0.000 0.989 44 T CB -0.524 68.095 68.868 -0.415 0.000 0.992 44 T HN 0.235 nan 8.240 nan 0.000 0.540 45 R N 0.779 121.219 120.500 -0.100 0.000 2.905 45 R HA 0.342 4.682 4.340 -0.000 0.000 0.273 45 R C -0.765 175.487 176.300 -0.080 0.000 1.033 45 R CA -0.615 55.443 56.100 -0.071 0.000 1.182 45 R CB 0.068 30.325 30.300 -0.070 0.000 1.097 45 R HN 0.059 nan 8.270 nan 0.000 0.504 46 V N 2.775 122.651 119.914 -0.062 0.000 2.348 46 V HA 0.139 4.259 4.120 -0.000 0.000 0.270 46 V C -1.588 174.435 176.094 -0.117 0.000 1.037 46 V CA -1.824 60.407 62.300 -0.115 0.000 0.872 46 V CB 1.103 32.889 31.823 -0.062 0.000 1.002 46 V HN 0.771 nan 8.190 nan 0.000 0.464 47 P HA -0.234 nan 4.420 nan 0.000 0.218 47 P C 1.384 178.386 177.300 -0.498 0.000 1.152 47 P CA 1.972 64.841 63.100 -0.385 0.000 0.857 47 P CB -0.101 31.258 31.700 -0.567 0.000 0.787 48 H N -2.984 115.726 119.070 -0.599 0.000 2.547 48 H HA 0.063 4.619 4.556 0.000 0.000 0.272 48 H C 0.456 175.733 175.328 -0.084 0.000 0.989 48 H CA -0.108 55.730 56.048 -0.350 0.000 1.214 48 H CB -0.361 29.271 29.762 -0.216 0.000 1.389 48 H HN -0.032 nan 8.280 nan 0.000 0.577 49 D N 2.290 122.756 120.400 0.110 0.000 2.551 49 D HA -0.004 4.636 4.640 -0.000 0.000 0.223 49 D C 1.251 177.557 176.300 0.008 0.000 1.144 49 D CA -0.200 53.787 54.000 -0.021 0.000 1.025 49 D CB 0.692 41.507 40.800 0.025 0.000 1.085 49 D HN 0.420 nan 8.370 nan 0.000 0.506 50 V N 0.866 120.795 119.914 0.026 0.000 3.621 50 V HA 0.454 4.574 4.120 -0.000 0.000 0.285 50 V C 1.163 177.271 176.094 0.024 0.000 1.346 50 V CA 0.042 62.371 62.300 0.048 0.000 1.104 50 V CB -0.226 31.660 31.823 0.105 0.000 0.913 50 V HN 0.318 nan 8.190 nan 0.000 0.432 51 G N 0.606 109.407 108.800 0.000 0.000 2.225 51 G HA2 0.415 4.375 3.960 -0.000 0.000 0.245 51 G HA3 0.415 4.375 3.960 -0.000 0.000 0.245 51 G C 1.192 176.092 174.900 -0.000 0.000 1.249 51 G CA 0.602 45.700 45.100 -0.004 0.000 0.919 51 G HN 1.630 nan 8.290 nan 0.000 0.486 52 G N 1.684 110.487 108.800 0.005 0.000 2.213 52 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.236 52 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.236 52 G C 0.317 175.222 174.900 0.008 0.000 0.991 52 G CA 0.304 45.407 45.100 0.005 0.000 0.629 52 G HN 0.778 nan 8.290 nan 0.000 0.517 53 E N 1.097 121.304 120.200 0.013 0.000 2.360 53 E HA 0.516 4.866 4.350 -0.000 0.000 0.269 53 E C 0.859 177.469 176.600 0.016 0.000 1.022 53 E CA 0.111 56.519 56.400 0.014 0.000 0.887 53 E CB 0.976 30.689 29.700 0.022 0.000 0.990 53 E HN 0.677 nan 8.360 nan 0.000 0.426 54 A N 3.540 126.367 122.820 0.012 0.000 2.462 54 A HA 0.145 4.465 4.320 -0.000 0.000 0.243 54 A C -0.086 177.507 177.584 0.015 0.000 1.076 54 A CA 0.131 52.175 52.037 0.012 0.000 0.773 54 A CB 0.452 19.456 19.000 0.007 0.000 1.010 54 A HN 0.624 nan 8.150 nan 0.000 0.493 55 D N -0.309 120.100 120.400 0.015 0.000 2.615 55 D HA 0.461 5.101 4.640 -0.000 0.000 0.267 55 D C -0.587 175.716 176.300 0.005 0.000 1.236 55 D CA 0.049 54.058 54.000 0.015 0.000 0.839 55 D CB 2.087 42.903 40.800 0.026 0.000 1.380 55 D HN 0.691 nan 8.370 nan 0.000 0.433 56 V N -0.870 119.041 119.914 -0.005 0.000 3.109 56 V HA 0.813 4.933 4.120 -0.000 0.000 0.317 56 V C -2.376 173.689 176.094 -0.048 0.000 1.074 56 V CA -1.341 60.947 62.300 -0.020 0.000 1.033 56 V CB 0.601 32.411 31.823 -0.022 0.000 1.111 56 V HN 0.436 nan 8.190 nan 0.000 0.458 57 P HA 0.605 nan 4.420 nan 0.000 0.280 57 P C -0.653 176.544 177.300 -0.173 0.000 1.244 57 P CA -0.182 62.847 63.100 -0.119 0.000 0.784 57 P CB 0.588 32.237 31.700 -0.085 0.000 0.913 58 I N -2.187 118.186 120.570 -0.328 0.000 2.730 58 I HA 0.503 4.673 4.170 -0.000 0.000 0.298 58 I C -0.344 175.494 176.117 -0.465 0.000 1.089 58 I CA -1.287 59.821 61.300 -0.321 0.000 1.041 58 I CB 2.696 40.540 38.000 -0.260 0.000 1.235 58 I HN 0.171 nan 8.210 nan 0.000 0.423 59 E N 4.493 124.547 120.200 -0.243 0.000 2.029 59 E HA 0.156 4.506 4.350 -0.000 0.000 0.276 59 E C -1.236 175.313 176.600 -0.085 0.000 1.163 59 E CA -0.498 55.801 56.400 -0.169 0.000 0.909 59 E CB 0.261 29.914 29.700 -0.079 0.000 1.046 59 E HN 0.509 nan 8.360 nan 0.000 0.406 60 Y N 4.396 124.694 120.300 -0.003 0.000 2.712 60 Y HA -0.025 4.525 4.550 -0.000 0.000 0.333 60 Y C 0.931 176.818 175.900 -0.022 0.000 1.225 60 Y CA 0.219 58.283 58.100 -0.059 0.000 1.499 60 Y CB 0.280 38.683 38.460 -0.095 0.000 1.288 60 Y HN 0.471 nan 8.280 nan 0.000 0.575 61 H N 0.448 119.598 119.070 0.132 0.000 2.834 61 H HA 0.561 5.117 4.556 -0.000 0.000 0.369 61 H C -0.941 174.394 175.328 0.011 0.000 1.174 61 H CA -1.156 54.919 56.048 0.046 0.000 1.165 61 H CB 1.526 31.299 29.762 0.017 0.000 1.820 61 H HN 0.476 nan 8.280 nan 0.000 0.558 62 E N 0.933 121.191 120.200 0.098 0.000 2.250 62 E HA 0.302 4.652 4.350 -0.000 0.000 0.269 62 E C -0.591 176.083 176.600 0.124 0.000 1.018 62 E CA -0.765 55.647 56.400 0.019 0.000 0.873 62 E CB 2.431 32.135 29.700 0.006 0.000 1.134 62 E HN 0.521 nan 8.360 nan 0.000 0.403 63 K N 1.381 121.810 120.400 0.047 0.000 2.482 63 K HA 0.156 4.476 4.320 -0.000 0.000 0.251 63 K C -0.722 175.877 176.600 -0.001 0.000 0.936 63 K CA -0.452 55.876 56.287 0.067 0.000 0.791 63 K CB 1.789 34.338 32.500 0.082 0.000 1.213 63 K HN 0.459 nan 8.250 nan 0.000 0.428 64 E N 2.860 123.059 120.200 -0.001 0.000 2.414 64 E HA -0.078 4.272 4.350 -0.000 0.000 0.263 64 E C -0.771 175.800 176.600 -0.049 0.000 1.000 64 E CA 0.056 56.441 56.400 -0.024 0.000 0.914 64 E CB 0.753 30.446 29.700 -0.013 0.000 0.948 64 E HN 0.498 nan 8.360 nan 0.000 0.444 65 E N 3.786 123.941 120.200 -0.074 0.000 2.316 65 E HA -0.001 4.349 4.350 -0.000 0.000 0.275 65 E C -0.615 175.898 176.600 -0.145 0.000 1.029 65 E CA -0.430 55.894 56.400 -0.126 0.000 0.871 65 E CB 0.705 30.323 29.700 -0.136 0.000 1.022 65 E HN 0.422 nan 8.360 nan 0.000 0.418 66 E N 4.198 124.245 120.200 -0.254 0.000 2.343 66 E HA 0.062 4.412 4.350 -0.000 0.000 0.269 66 E C 1.227 177.692 176.600 -0.224 0.000 1.047 66 E CA -0.150 56.100 56.400 -0.250 0.000 0.874 66 E CB 1.192 30.584 29.700 -0.513 0.000 1.033 66 E HN 0.650 nan 8.360 nan 0.000 0.409 67 I N 1.650 122.223 120.570 0.006 0.000 2.208 67 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 67 I C 2.396 178.625 176.117 0.187 0.000 1.097 67 I CA 1.243 62.606 61.300 0.105 0.000 1.363 67 I CB -0.321 37.815 38.000 0.227 0.000 1.051 67 I HN 0.694 nan 8.210 nan 0.000 0.413 68 W N 1.941 123.377 121.300 0.228 0.000 2.425 68 W HA -0.111 4.549 4.660 0.000 0.000 0.277 68 W C 1.617 178.112 176.519 -0.039 0.000 1.231 68 W CA 0.728 58.163 57.345 0.150 0.000 1.248 68 W CB -0.919 28.506 29.460 -0.059 0.000 1.117 68 W HN 0.230 nan 8.180 nan 0.000 0.568 69 E N 1.076 120.776 120.200 -0.834 0.000 2.072 69 E HA -0.201 4.149 4.350 -0.000 0.000 0.190 69 E C 2.259 178.370 176.600 -0.815 0.000 0.982 69 E CA 1.354 57.040 56.400 -1.191 0.000 0.803 69 E CB -0.451 28.476 29.700 -1.290 0.000 0.755 69 E HN 0.140 nan 8.360 nan 0.000 0.453 70 L N 1.889 122.853 121.223 -0.431 0.000 2.046 70 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 70 L C 1.580 178.420 176.870 -0.050 0.000 1.077 70 L CA 1.723 56.442 54.840 -0.202 0.000 0.747 70 L CB -0.460 41.536 42.059 -0.105 0.000 0.896 70 L HN -0.007 nan 8.230 nan 0.000 0.432 71 N N -0.927 117.775 118.700 0.004 0.000 2.244 71 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 71 N C 1.703 177.282 175.510 0.115 0.000 1.016 71 N CA 1.716 54.822 53.050 0.093 0.000 0.866 71 N CB -0.427 38.167 38.487 0.179 0.000 0.980 71 N HN 0.425 nan 8.380 nan 0.000 0.430 72 T N 0.767 115.377 114.554 0.094 0.000 2.777 72 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 72 T C 1.607 176.426 174.700 0.198 0.000 1.040 72 T CA 0.561 62.766 62.100 0.176 0.000 1.141 72 T CB -0.346 68.651 68.868 0.215 0.000 0.868 72 T HN 0.170 nan 8.240 nan 0.000 0.444 73 F N 2.369 122.233 119.950 -0.143 0.000 2.102 73 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 73 F C 2.426 178.307 175.800 0.136 0.000 1.105 73 F CA 0.960 58.930 58.000 -0.050 0.000 1.239 73 F CB -0.809 38.052 39.000 -0.231 0.000 0.991 73 F HN 0.138 nan 8.300 nan 0.000 0.474 74 A N -0.677 122.154 122.820 0.018 0.000 1.902 74 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 74 A C 2.223 179.832 177.584 0.043 0.000 1.181 74 A CA 2.256 54.282 52.037 -0.018 0.000 0.623 74 A CB -1.450 17.593 19.000 0.071 0.000 0.818 74 A HN 0.439 nan 8.150 nan 0.000 0.443 75 T N -0.754 113.862 114.554 0.105 0.000 2.708 75 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 75 T C 1.925 176.738 174.700 0.188 0.000 1.037 75 T CA 1.671 63.849 62.100 0.130 0.000 1.146 75 T CB -0.629 68.326 68.868 0.144 0.000 0.865 75 T HN 0.594 nan 8.240 nan 0.000 0.435 76 C N 1.432 120.909 119.300 0.295 0.000 2.429 76 C HA -0.002 4.458 4.460 -0.000 0.000 0.277 76 C C 2.819 178.043 174.990 0.391 0.000 1.262 76 C CA 0.317 59.631 59.018 0.493 0.000 1.733 76 C CB -0.841 27.307 27.740 0.681 0.000 2.010 76 C HN 0.522 nan 8.230 nan 0.000 0.483 77 E N -0.230 120.045 120.200 0.125 0.000 2.107 77 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 77 E C 2.174 178.915 176.600 0.234 0.000 0.982 77 E CA 0.957 57.401 56.400 0.073 0.000 0.809 77 E CB -0.459 29.121 29.700 -0.200 0.000 0.756 77 E HN 0.664 nan 8.360 nan 0.000 0.459 78 C N 0.616 120.057 119.300 0.235 0.000 2.440 78 C HA -0.034 4.426 4.460 -0.000 0.000 0.278 78 C C 2.805 177.901 174.990 0.177 0.000 1.295 78 C CA 0.264 59.463 59.018 0.301 0.000 1.738 78 C CB -1.040 26.810 27.740 0.183 0.000 1.987 78 C HN 0.364 nan 8.230 nan 0.000 0.492 79 L N 0.727 122.040 121.223 0.150 0.000 2.083 79 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 79 L C 2.797 179.787 176.870 0.199 0.000 1.083 79 L CA 1.558 56.407 54.840 0.014 0.000 0.752 79 L CB -0.604 41.333 42.059 -0.204 0.000 0.899 79 L HN 0.354 nan 8.230 nan 0.000 0.433 80 A N -0.699 122.412 122.820 0.485 0.000 1.898 80 A HA -0.233 4.087 4.320 -0.000 0.000 0.214 80 A C 1.981 179.768 177.584 0.338 0.000 1.183 80 A CA 0.973 53.302 52.037 0.487 0.000 0.622 80 A CB -0.942 18.248 19.000 0.317 0.000 0.824 80 A HN 0.602 nan 8.150 nan 0.000 0.444 81 W N 1.378 122.735 121.300 0.096 0.000 2.318 81 W HA -0.148 4.512 4.660 -0.000 0.000 0.313 81 W C 1.327 177.865 176.519 0.032 0.000 1.221 81 W CA 1.812 59.185 57.345 0.047 0.000 1.266 81 W CB -0.255 29.220 29.460 0.025 0.000 1.150 81 W HN 0.137 nan 8.180 nan 0.000 0.496 82 R N 0.437 120.931 120.500 -0.009 0.000 2.335 82 R HA 0.195 4.535 4.340 -0.000 0.000 0.223 82 R C 1.606 177.855 176.300 -0.085 0.000 0.940 82 R CA 0.600 56.576 56.100 -0.207 0.000 1.086 82 R CB -1.110 28.982 30.300 -0.348 0.000 1.073 82 R HN 0.365 nan 8.270 nan 0.000 0.504 83 G N -0.142 108.681 108.800 0.039 0.000 2.143 83 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.249 83 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.249 83 G C 0.883 175.816 174.900 0.054 0.000 0.981 83 G CA 0.405 45.542 45.100 0.062 0.000 0.665 83 G HN 0.247 nan 8.290 nan 0.000 0.528 84 V N -0.927 118.975 119.914 -0.019 0.000 2.548 84 V HA 0.231 4.351 4.120 -0.000 0.000 0.249 84 V C 1.167 177.342 176.094 0.136 0.000 1.055 84 V CA 2.425 64.666 62.300 -0.097 0.000 1.065 84 V CB -0.686 30.886 31.823 -0.418 0.000 0.681 84 V HN 1.076 nan 8.190 nan 0.000 0.462 85 W N -1.417 119.911 121.300 0.048 0.000 2.989 85 W HA 0.581 5.241 4.660 -0.000 0.000 0.344 85 W C -0.586 175.956 176.519 0.037 0.000 1.233 85 W CA -1.118 56.256 57.345 0.049 0.000 1.187 85 W CB -0.058 29.428 29.460 0.043 0.000 1.443 85 W HN -0.080 nan 8.180 nan 0.000 0.573 86 T N -1.701 112.960 114.554 0.178 0.000 2.944 86 T HA 0.607 4.957 4.350 -0.000 0.000 0.284 86 T C 1.049 175.596 174.700 -0.255 0.000 1.010 86 T CA 0.095 62.198 62.100 0.004 0.000 1.025 86 T CB 1.648 70.523 68.868 0.012 0.000 1.079 86 T HN 1.163 nan 8.240 nan 0.000 0.516 87 A N 0.393 123.070 122.820 -0.239 0.000 1.933 87 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 87 A C 2.274 179.654 177.584 -0.341 0.000 1.175 87 A CA 1.164 52.988 52.037 -0.354 0.000 0.628 87 A CB -0.860 18.029 19.000 -0.186 0.000 0.814 87 A HN 0.862 nan 8.150 nan 0.000 0.444 88 E N 0.087 120.167 120.200 -0.201 0.000 2.110 88 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 88 E C 1.911 178.405 176.600 -0.177 0.000 0.988 88 E CA 1.295 57.603 56.400 -0.153 0.000 0.804 88 E CB -0.294 29.360 29.700 -0.077 0.000 0.745 88 E HN 0.781 nan 8.360 nan 0.000 0.458 89 E N 0.238 120.334 120.200 -0.174 0.000 2.110 89 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 89 E C 2.218 178.674 176.600 -0.240 0.000 0.988 89 E CA 0.738 57.073 56.400 -0.108 0.000 0.804 89 E CB -0.078 29.650 29.700 0.047 0.000 0.745 89 E HN 0.082 nan 8.360 nan 0.000 0.458 90 R N 1.176 121.296 120.500 -0.634 0.000 2.073 90 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 90 R C 2.276 178.264 176.300 -0.520 0.000 1.134 90 R CA 1.333 56.857 56.100 -0.960 0.000 0.952 90 R CB 0.017 29.355 30.300 -1.604 0.000 0.850 90 R HN 0.028 nan 8.270 nan 0.000 0.433 91 R N 0.051 120.296 120.500 -0.425 0.000 2.083 91 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 91 R C 2.549 178.721 176.300 -0.213 0.000 1.137 91 R CA 1.530 57.461 56.100 -0.282 0.000 0.951 91 R CB -0.530 29.666 30.300 -0.173 0.000 0.851 91 R HN 0.215 nan 8.270 nan 0.000 0.434 92 R N 1.900 122.289 120.500 -0.184 0.000 2.091 92 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 92 R C 1.694 177.908 176.300 -0.145 0.000 1.136 92 R CA 1.800 57.800 56.100 -0.168 0.000 0.959 92 R CB -0.081 30.152 30.300 -0.112 0.000 0.856 92 R HN 0.218 nan 8.270 nan 0.000 0.437 93 K N 0.068 120.409 120.400 -0.098 0.000 2.062 93 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 93 K C 2.256 178.833 176.600 -0.037 0.000 1.051 93 K CA 1.381 57.651 56.287 -0.029 0.000 0.941 93 K CB -0.148 32.399 32.500 0.080 0.000 0.719 93 K HN 0.298 nan 8.250 nan 0.000 0.440 94 Q N 0.773 120.516 119.800 -0.094 0.000 2.096 94 Q HA -0.076 4.264 4.340 -0.000 0.000 0.197 94 Q C 1.100 177.077 176.000 -0.038 0.000 0.964 94 Q CA 1.205 56.954 55.803 -0.090 0.000 0.838 94 Q CB 0.267 28.844 28.738 -0.268 0.000 0.906 94 Q HN 0.242 nan 8.270 nan 0.000 0.444 95 N N -1.121 117.525 118.700 -0.089 0.000 2.299 95 N HA 0.073 4.813 4.740 -0.000 0.000 0.187 95 N C 0.697 176.011 175.510 -0.326 0.000 1.099 95 N CA 0.382 53.413 53.050 -0.032 0.000 0.867 95 N CB 0.681 39.197 38.487 0.048 0.000 0.974 95 N HN 0.264 nan 8.380 nan 0.000 0.477 96 C N -0.572 118.544 119.300 -0.307 0.000 2.646 96 C HA 0.191 4.651 4.460 -0.000 0.000 0.428 96 C C 1.865 176.738 174.990 -0.196 0.000 1.492 96 C CA -0.234 58.564 59.018 -0.367 0.000 2.538 96 C CB -0.160 27.306 27.740 -0.457 0.000 2.609 96 C HN 0.181 nan 8.230 nan 0.000 0.594 97 D N 2.456 122.778 120.400 -0.131 0.000 2.221 97 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 97 D C 2.112 178.396 176.300 -0.027 0.000 0.982 97 D CA 1.622 55.582 54.000 -0.066 0.000 0.857 97 D CB -0.396 40.383 40.800 -0.036 0.000 0.934 97 D HN 0.505 nan 8.370 nan 0.000 0.475 98 V N -2.428 117.484 119.914 -0.003 0.000 2.720 98 V HA 0.128 4.248 4.120 -0.000 0.000 0.256 98 V C 1.211 177.334 176.094 0.049 0.000 1.082 98 V CA 0.819 63.148 62.300 0.048 0.000 1.101 98 V CB -1.361 30.525 31.823 0.105 0.000 0.693 98 V HN 0.267 nan 8.190 nan 0.000 0.479 99 G N -0.327 108.482 108.800 0.015 0.000 2.712 99 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 99 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 99 G C -0.114 174.832 174.900 0.076 0.000 1.321 99 G CA 0.341 45.453 45.100 0.020 0.000 0.813 99 G HN 0.620 nan 8.290 nan 0.000 0.599 100 Q N -0.167 119.671 119.800 0.063 0.000 2.062 100 Q HA -0.131 4.209 4.340 -0.000 0.000 0.209 100 Q C 2.793 178.884 176.000 0.150 0.000 0.996 100 Q CA 3.631 59.502 55.803 0.112 0.000 0.859 100 Q CB -0.737 28.045 28.738 0.074 0.000 0.920 100 Q HN 0.881 nan 8.270 nan 0.000 0.415 101 T N -0.451 114.166 114.554 0.106 0.000 2.674 101 T HA -0.120 4.230 4.350 -0.000 0.000 0.265 101 T C 1.783 176.545 174.700 0.102 0.000 1.039 101 T CA 1.645 63.801 62.100 0.093 0.000 1.150 101 T CB -0.483 68.426 68.868 0.068 0.000 0.864 101 T HN 0.135 nan 8.240 nan 0.000 0.427 102 V N 0.409 120.389 119.914 0.110 0.000 2.427 102 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 102 V C 2.040 178.216 176.094 0.138 0.000 1.051 102 V CA 1.364 63.730 62.300 0.110 0.000 1.048 102 V CB -0.763 31.124 31.823 0.106 0.000 0.666 102 V HN 0.480 nan 8.190 nan 0.000 0.456 103 Y N 0.384 120.715 120.300 0.052 0.000 2.193 103 Y HA -0.218 4.332 4.550 -0.000 0.000 0.285 103 Y C 1.987 177.933 175.900 0.077 0.000 1.166 103 Y CA 1.788 59.923 58.100 0.059 0.000 1.181 103 Y CB 0.000 38.486 38.460 0.044 0.000 0.976 103 Y HN 0.188 nan 8.280 nan 0.000 0.520 104 L N -1.993 119.223 121.223 -0.012 0.000 2.638 104 L HA 0.243 4.583 4.340 -0.000 0.000 0.232 104 L C 2.311 179.176 176.870 -0.009 0.000 1.099 104 L CA 0.560 55.356 54.840 -0.074 0.000 0.883 104 L CB -0.085 41.985 42.059 0.018 0.000 1.136 104 L HN 0.206 nan 8.230 nan 0.000 0.492 105 G N -0.392 108.426 108.800 0.030 0.000 2.539 105 G HA2 0.062 4.022 3.960 -0.000 0.000 0.215 105 G HA3 0.062 4.022 3.960 -0.000 0.000 0.215 105 G C 0.879 175.809 174.900 0.049 0.000 1.141 105 G CA 0.057 45.182 45.100 0.042 0.000 0.806 105 G HN -0.059 nan 8.290 nan 0.000 0.533 106 M N 0.402 120.036 119.600 0.056 0.000 2.573 106 M HA 0.402 4.882 4.480 -0.000 0.000 0.309 106 M C -2.488 173.874 176.300 0.104 0.000 1.202 106 M CA -2.298 53.053 55.300 0.085 0.000 0.975 106 M CB 1.100 33.760 32.600 0.100 0.000 1.600 106 M HN -0.212 nan 8.290 nan 0.000 0.479 107 P HA 0.105 nan 4.420 nan 0.000 0.274 107 P C 0.319 177.778 177.300 0.265 0.000 1.231 107 P CA -0.196 63.035 63.100 0.218 0.000 0.790 107 P CB 0.471 32.349 31.700 0.296 0.000 0.951 108 Y N 2.031 122.382 120.300 0.084 0.000 2.002 108 Y HA -0.343 4.207 4.550 -0.000 0.000 0.268 108 Y C 1.828 177.855 175.900 0.211 0.000 1.177 108 Y CA 1.820 59.956 58.100 0.061 0.000 1.111 108 Y CB -1.185 37.212 38.460 -0.105 0.000 0.952 108 Y HN 0.378 nan 8.280 nan 0.000 0.491 109 Y N -0.005 120.445 120.300 0.251 0.000 2.497 109 Y HA -0.075 4.475 4.550 -0.000 0.000 0.292 109 Y C 2.541 178.718 175.900 0.462 0.000 1.137 109 Y CA 0.276 58.443 58.100 0.112 0.000 1.285 109 Y CB -0.471 37.879 38.460 -0.182 0.000 0.991 109 Y HN 0.344 nan 8.280 nan 0.000 0.556 110 G N 0.049 109.224 108.800 0.626 0.000 2.408 110 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 110 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 110 G C 1.682 176.793 174.900 0.352 0.000 1.150 110 G CA 0.454 45.840 45.100 0.478 0.000 0.776 110 G HN 0.302 nan 8.290 nan 0.000 0.542 111 R N -1.004 119.688 120.500 0.319 0.000 2.090 111 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 111 R C 2.343 178.821 176.300 0.296 0.000 1.110 111 R CA 1.028 57.274 56.100 0.243 0.000 0.973 111 R CB -0.303 30.101 30.300 0.172 0.000 0.869 111 R HN 0.448 nan 8.270 nan 0.000 0.440 112 W N 0.919 122.297 121.300 0.130 0.000 2.355 112 W HA -0.166 4.494 4.660 -0.000 0.000 0.309 112 W C 2.054 178.738 176.519 0.275 0.000 1.206 112 W CA 0.770 58.233 57.345 0.195 0.000 1.284 112 W CB -0.687 28.950 29.460 0.296 0.000 1.145 112 W HN 0.069 nan 8.180 nan 0.000 0.502 113 L N -0.047 121.512 121.223 0.561 0.000 2.027 113 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 113 L C 2.143 179.167 176.870 0.256 0.000 1.074 113 L CA 1.850 56.927 54.840 0.394 0.000 0.745 113 L CB -1.204 41.073 42.059 0.364 0.000 0.898 113 L HN -0.019 nan 8.230 nan 0.000 0.433 114 L N -0.978 120.377 121.223 0.220 0.000 2.042 114 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 114 L C 2.305 179.269 176.870 0.157 0.000 1.076 114 L CA 1.907 56.838 54.840 0.151 0.000 0.749 114 L CB -0.977 41.161 42.059 0.132 0.000 0.893 114 L HN 0.304 nan 8.230 nan 0.000 0.432 115 T N -0.465 114.212 114.554 0.204 0.000 2.867 115 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 115 T C 1.982 176.840 174.700 0.263 0.000 1.057 115 T CA 1.056 63.293 62.100 0.229 0.000 1.136 115 T CB -0.169 68.835 68.868 0.226 0.000 0.874 115 T HN 0.439 nan 8.240 nan 0.000 0.466 116 A N 1.508 124.494 122.820 0.276 0.000 1.902 116 A HA 0.184 4.504 4.320 -0.000 0.000 0.217 116 A C 2.626 180.208 177.584 -0.005 0.000 1.181 116 A CA 1.698 53.811 52.037 0.128 0.000 0.623 116 A CB -1.008 18.121 19.000 0.214 0.000 0.818 116 A HN 0.499 nan 8.150 nan 0.000 0.443 117 A N -0.427 122.429 122.820 0.060 0.000 1.930 117 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 117 A C 2.163 179.755 177.584 0.013 0.000 1.175 117 A CA 1.911 53.965 52.037 0.029 0.000 0.627 117 A CB -0.396 18.635 19.000 0.052 0.000 0.815 117 A HN 0.457 nan 8.150 nan 0.000 0.443 118 R N -0.108 120.417 120.500 0.041 0.000 2.081 118 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 118 R C 1.888 178.196 176.300 0.012 0.000 1.131 118 R CA 1.531 57.656 56.100 0.041 0.000 0.960 118 R CB -0.538 29.811 30.300 0.082 0.000 0.856 118 R HN 0.432 nan 8.270 nan 0.000 0.436 119 I N 0.649 121.200 120.570 -0.032 0.000 2.286 119 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 119 I C 1.586 177.677 176.117 -0.043 0.000 1.115 119 I CA 1.455 62.703 61.300 -0.088 0.000 1.392 119 I CB -0.535 37.196 38.000 -0.447 0.000 1.065 119 I HN 0.297 nan 8.210 nan 0.000 0.418 120 L N -0.400 120.793 121.223 -0.050 0.000 2.042 120 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 120 L C 2.538 179.431 176.870 0.039 0.000 1.076 120 L CA 1.023 55.895 54.840 0.053 0.000 0.749 120 L CB -0.776 41.283 42.059 0.000 0.000 0.893 120 L HN 0.060 nan 8.230 nan 0.000 0.432 121 V N -0.816 119.091 119.914 -0.012 0.000 2.379 121 V HA -0.188 3.932 4.120 -0.000 0.000 0.243 121 V C 2.043 178.099 176.094 -0.063 0.000 1.035 121 V CA 1.495 63.770 62.300 -0.042 0.000 1.035 121 V CB -0.411 31.385 31.823 -0.045 0.000 0.673 121 V HN 0.364 nan 8.190 nan 0.000 0.457 122 D N 0.400 120.774 120.400 -0.043 0.000 2.178 122 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 122 D C 1.886 178.125 176.300 -0.101 0.000 0.980 122 D CA 1.181 55.151 54.000 -0.049 0.000 0.842 122 D CB -0.083 40.712 40.800 -0.007 0.000 0.948 122 D HN 0.396 nan 8.370 nan 0.000 0.472 123 K N 0.337 120.646 120.400 -0.152 0.000 2.410 123 K HA 0.102 4.422 4.320 -0.000 0.000 0.200 123 K C -0.029 176.209 176.600 -0.603 0.000 1.023 123 K CA -0.059 56.020 56.287 -0.347 0.000 1.149 123 K CB 0.448 32.749 32.500 -0.331 0.000 0.859 123 K HN 0.055 nan 8.250 nan 0.000 0.514 124 Q N -0.953 118.639 119.800 -0.347 0.000 2.481 124 Q HA -0.216 4.124 4.340 -0.000 0.000 0.272 124 Q C 0.054 175.872 176.000 -0.303 0.000 1.157 124 Q CA 0.362 55.995 55.803 -0.284 0.000 0.935 124 Q CB -1.601 26.992 28.738 -0.242 0.000 1.338 124 Q HN 0.306 nan 8.270 nan 0.000 0.494 125 F N -0.626 119.283 119.950 -0.068 0.000 2.512 125 F HA 0.082 4.609 4.527 -0.000 0.000 0.296 125 F C 1.371 177.132 175.800 -0.066 0.000 1.110 125 F CA 0.833 58.790 58.000 -0.071 0.000 1.446 125 F CB 0.654 39.599 39.000 -0.092 0.000 1.092 125 F HN 0.167 nan 8.300 nan 0.000 0.554 126 V N -3.169 116.789 119.914 0.073 0.000 3.087 126 V HA 0.664 4.784 4.120 -0.000 0.000 0.306 126 V C -0.217 175.860 176.094 -0.030 0.000 1.187 126 V CA -0.843 61.468 62.300 0.019 0.000 0.999 126 V CB 1.214 33.046 31.823 0.014 0.000 1.049 126 V HN 0.041 nan 8.190 nan 0.000 0.431 127 T N 0.887 115.414 114.554 -0.045 0.000 2.874 127 T HA 0.471 4.821 4.350 -0.000 0.000 0.281 127 T C 0.876 175.510 174.700 -0.110 0.000 0.994 127 T CA 0.109 62.166 62.100 -0.072 0.000 1.015 127 T CB 1.473 70.303 68.868 -0.062 0.000 1.028 127 T HN 1.059 nan 8.240 nan 0.000 0.523 128 L N 1.515 122.643 121.223 -0.159 0.000 2.131 128 L HA 0.014 4.354 4.340 -0.000 0.000 0.210 128 L C 2.579 179.206 176.870 -0.406 0.000 1.092 128 L CA 2.014 56.674 54.840 -0.300 0.000 0.759 128 L CB -1.426 40.434 42.059 -0.332 0.000 0.903 128 L HN 0.968 nan 8.230 nan 0.000 0.435 129 T N -0.601 113.818 114.554 -0.225 0.000 2.746 129 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 129 T C 1.688 176.356 174.700 -0.053 0.000 1.039 129 T CA 1.765 63.797 62.100 -0.114 0.000 1.142 129 T CB -0.212 68.630 68.868 -0.044 0.000 0.866 129 T HN 0.479 nan 8.240 nan 0.000 0.444 130 E N 0.411 120.578 120.200 -0.056 0.000 2.110 130 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 130 E C 2.124 178.719 176.600 -0.009 0.000 0.988 130 E CA 0.722 57.109 56.400 -0.021 0.000 0.804 130 E CB -0.213 29.475 29.700 -0.020 0.000 0.745 130 E HN 0.224 nan 8.360 nan 0.000 0.458 131 L N 0.565 121.764 121.223 -0.040 0.000 2.056 131 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 131 L C 1.927 178.852 176.870 0.093 0.000 1.078 131 L CA 1.943 56.783 54.840 0.001 0.000 0.749 131 L CB -0.496 41.544 42.059 -0.032 0.000 0.901 131 L HN 0.168 nan 8.230 nan 0.000 0.433 132 H N -0.970 118.099 119.070 -0.003 0.000 2.353 132 H HA -0.117 4.439 4.556 0.000 0.000 0.300 132 H C 1.787 177.112 175.328 -0.005 0.000 1.090 132 H CA 1.074 57.120 56.048 -0.005 0.000 1.327 132 H CB 0.128 29.887 29.762 -0.004 0.000 1.383 132 H HN 0.404 nan 8.280 nan 0.000 0.508 133 N N 0.792 119.569 118.700 0.128 0.000 2.166 133 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 133 N C 1.884 177.421 175.510 0.045 0.000 1.019 133 N CA 0.903 53.992 53.050 0.065 0.000 0.856 133 N CB -0.155 38.357 38.487 0.042 0.000 0.993 133 N HN 0.201 nan 8.380 nan 0.000 0.426 134 K N 1.195 121.621 120.400 0.044 0.000 2.057 134 K HA 0.047 4.367 4.320 -0.000 0.000 0.207 134 K C 1.695 178.313 176.600 0.029 0.000 1.049 134 K CA 0.704 57.010 56.287 0.031 0.000 0.931 134 K CB -0.319 32.197 32.500 0.027 0.000 0.714 134 K HN 0.009 nan 8.250 nan 0.000 0.440 135 I N 0.568 121.162 120.570 0.039 0.000 2.226 135 I HA -0.207 3.962 4.170 -0.000 0.000 0.245 135 I C 2.138 178.260 176.117 0.007 0.000 1.100 135 I CA 0.922 62.234 61.300 0.020 0.000 1.374 135 I CB -0.920 37.094 38.000 0.023 0.000 1.057 135 I HN -0.030 nan 8.210 nan 0.000 0.413 136 V N 0.711 120.633 119.914 0.013 0.000 2.343 136 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 136 V C 2.571 178.669 176.094 0.006 0.000 1.051 136 V CA 1.876 64.178 62.300 0.004 0.000 1.036 136 V CB -0.647 31.181 31.823 0.008 0.000 0.654 136 V HN 0.452 nan 8.190 nan 0.000 0.451 137 E N -0.346 119.861 120.200 0.012 0.000 2.058 137 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 137 E C 2.328 178.935 176.600 0.012 0.000 0.997 137 E CA 1.518 57.925 56.400 0.012 0.000 0.801 137 E CB -0.062 29.647 29.700 0.015 0.000 0.746 137 E HN 0.368 nan 8.360 nan 0.000 0.450 138 M N 0.340 119.948 119.600 0.013 0.000 2.117 138 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 138 M C 2.231 178.535 176.300 0.007 0.000 1.065 138 M CA 1.532 56.841 55.300 0.015 0.000 1.114 138 M CB -1.020 31.588 32.600 0.013 0.000 1.361 138 M HN 0.101 nan 8.290 nan 0.000 0.408 139 R N 0.157 120.655 120.500 -0.002 0.000 2.081 139 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 139 R C 2.103 178.402 176.300 -0.002 0.000 1.131 139 R CA 1.357 57.452 56.100 -0.008 0.000 0.960 139 R CB -0.324 29.967 30.300 -0.015 0.000 0.856 139 R HN 0.549 nan 8.270 nan 0.000 0.436 140 E N 0.199 120.400 120.200 0.001 0.000 2.150 140 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 140 E C 2.061 178.665 176.600 0.007 0.000 0.985 140 E CA 0.640 57.042 56.400 0.003 0.000 0.814 140 E CB -0.078 29.624 29.700 0.004 0.000 0.752 140 E HN 0.235 nan 8.360 nan 0.000 0.466 141 R N 0.833 121.339 120.500 0.011 0.000 2.096 141 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 141 R C 2.182 178.492 176.300 0.017 0.000 1.127 141 R CA 0.938 57.047 56.100 0.015 0.000 0.968 141 R CB 0.023 30.336 30.300 0.021 0.000 0.861 141 R HN 0.033 nan 8.270 nan 0.000 0.440 142 V N 0.584 120.508 119.914 0.016 0.000 2.379 142 V HA -0.136 3.983 4.120 -0.000 0.000 0.245 142 V C 2.384 178.485 176.094 0.011 0.000 1.044 142 V CA 1.773 64.083 62.300 0.017 0.000 1.036 142 V CB -0.417 31.414 31.823 0.013 0.000 0.664 142 V HN 0.494 nan 8.190 nan 0.000 0.453 143 A N 0.705 123.528 122.820 0.006 0.000 1.933 143 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 143 A C 2.423 180.010 177.584 0.005 0.000 1.175 143 A CA 2.024 54.063 52.037 0.004 0.000 0.628 143 A CB -0.627 18.373 19.000 0.000 0.000 0.814 143 A HN 0.677 nan 8.150 nan 0.000 0.444 144 S N -1.811 113.893 115.700 0.007 0.000 2.561 144 S HA 0.339 4.809 4.470 -0.000 0.000 0.225 144 S C 1.436 176.041 174.600 0.008 0.000 0.977 144 S CA 1.084 59.288 58.200 0.007 0.000 0.926 144 S CB -0.412 62.792 63.200 0.007 0.000 0.769 144 S HN 1.935 nan 8.310 nan 0.000 0.533 145 G N 1.004 109.810 108.800 0.011 0.000 2.143 145 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.249 145 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.249 145 G C 0.510 175.418 174.900 0.014 0.000 0.981 145 G CA 0.387 45.494 45.100 0.012 0.000 0.665 145 G HN 0.574 nan 8.290 nan 0.000 0.528 146 Q N -0.113 119.695 119.800 0.014 0.000 2.482 146 Q HA 0.407 4.747 4.340 -0.000 0.000 0.209 146 Q C 1.638 177.650 176.000 0.019 0.000 0.961 146 Q CA 0.616 56.428 55.803 0.015 0.000 0.945 146 Q CB 0.193 28.939 28.738 0.013 0.000 1.012 146 Q HN 1.734 nan 8.270 nan 0.000 0.515 147 G N 1.109 109.924 108.800 0.025 0.000 2.828 147 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.463 147 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.463 147 G C -1.278 173.651 174.900 0.048 0.000 1.394 147 G CA -0.631 44.490 45.100 0.035 0.000 0.862 147 G HN 0.169 nan 8.290 nan 0.000 0.540 148 L N 1.428 122.694 121.223 0.072 0.000 2.573 148 L HA 0.652 4.992 4.340 -0.000 0.000 0.260 148 L C 1.148 178.086 176.870 0.112 0.000 0.997 148 L CA 1.706 56.612 54.840 0.110 0.000 0.890 148 L CB 0.875 43.026 42.059 0.154 0.000 1.179 148 L HN 2.833 nan 8.230 nan 0.000 0.439 149 G N 3.382 112.203 108.800 0.035 0.000 2.627 149 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.312 149 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.312 149 G C 0.594 175.417 174.900 -0.129 0.000 1.299 149 G CA 0.710 45.771 45.100 -0.064 0.000 0.989 149 G HN 0.927 nan 8.290 nan 0.000 0.547 150 E N 0.005 120.017 120.200 -0.314 0.000 2.489 150 E HA 0.158 4.508 4.350 -0.000 0.000 0.193 150 E C 1.621 178.089 176.600 -0.220 0.000 1.057 150 E CA 0.825 57.068 56.400 -0.262 0.000 0.866 150 E CB -0.020 29.511 29.700 -0.281 0.000 0.916 150 E HN 0.665 nan 8.360 nan 0.000 0.500 151 Y N 0.857 121.181 120.300 0.039 0.000 2.365 151 Y HA 0.246 4.796 4.550 0.000 0.000 0.293 151 Y C 0.777 176.696 175.900 0.032 0.000 1.119 151 Y CA 0.118 58.245 58.100 0.045 0.000 1.203 151 Y CB 0.391 38.881 38.460 0.050 0.000 1.026 151 Y HN 0.071 nan 8.280 nan 0.000 0.549 152 L N 1.786 123.104 121.223 0.158 0.000 2.580 152 L HA 0.511 4.851 4.340 -0.000 0.000 0.266 152 L C -3.005 173.898 176.870 0.056 0.000 0.955 152 L CA -2.169 52.729 54.840 0.097 0.000 0.886 152 L CB 1.774 43.891 42.059 0.097 0.000 1.263 152 L HN -0.278 nan 8.230 nan 0.000 0.406 153 P HA 0.368 nan 4.420 nan 0.000 0.274 153 P C -2.696 174.617 177.300 0.022 0.000 1.231 153 P CA -1.045 62.068 63.100 0.022 0.000 0.790 153 P CB 0.154 31.863 31.700 0.016 0.000 0.951 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.109 63.100 0.015 0.000 0.800 154 P CB 0.000 31.707 31.700 0.012 0.000 0.726