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 1h88_1_C DATA FIRST_RESID 39 DATA SEQUENCE GKTRWTREED EKLKKLVEQN GTDDWKVIAN YLPNRTDVQC QHRWQKVLNP DATA SEQUENCE ELIKGPWTKE EDQRVIKLVQ KYGPKRWSVI AKHLKGRIGK QCRERWHNHL DATA SEQUENCE NPEVKKTSWT EEEDRIIYQA HKRLGNRWAE IAKLLPGRTD NAIKNHWNST DATA SEQUENCE MR 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 39 G HA2 0.000 nan 3.960 nan 0.000 0.244 39 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 39 G C 0.000 174.963 174.900 0.106 0.000 0.946 39 G CA 0.000 45.197 45.100 0.162 0.000 0.502 40 K N -0.780 119.669 120.400 0.082 0.000 1.965 40 K HA 0.016 4.336 4.320 -0.000 0.000 0.218 40 K C 0.864 177.472 176.600 0.014 0.000 1.048 40 K CA 2.188 58.487 56.287 0.020 0.000 0.960 40 K CB -0.388 32.093 32.500 -0.033 0.000 0.732 40 K HN 0.614 nan 8.250 nan 0.000 0.444 41 T N -1.018 113.531 114.554 -0.009 0.000 2.716 41 T HA 0.296 4.646 4.350 -0.000 0.000 0.286 41 T C -1.280 173.447 174.700 0.044 0.000 1.052 41 T CA -0.794 61.306 62.100 0.001 0.000 1.024 41 T CB 1.338 70.182 68.868 -0.040 0.000 1.349 41 T HN 0.235 nan 8.240 nan 0.000 0.525 42 R N 0.786 121.322 120.500 0.060 0.000 2.442 42 R HA 0.154 4.494 4.340 -0.000 0.000 0.291 42 R C -1.003 175.386 176.300 0.149 0.000 1.069 42 R CA -0.301 55.880 56.100 0.135 0.000 1.022 42 R CB 0.228 30.587 30.300 0.098 0.000 0.976 42 R HN 0.536 nan 8.270 nan 0.000 0.443 43 W N 3.767 125.082 121.300 0.026 0.000 2.303 43 W HA 0.044 4.704 4.660 -0.000 0.000 0.318 43 W C 0.905 177.442 176.519 0.030 0.000 1.362 43 W CA 0.033 57.398 57.345 0.032 0.000 1.234 43 W CB 0.761 30.245 29.460 0.039 0.000 1.248 43 W HN 0.539 nan 8.180 nan 0.000 0.546 44 T N 0.679 115.342 114.554 0.183 0.000 2.816 44 T HA 0.268 4.618 4.350 -0.000 0.000 0.282 44 T C 1.373 176.165 174.700 0.154 0.000 0.993 44 T CA -0.674 61.502 62.100 0.126 0.000 0.994 44 T CB 1.131 70.036 68.868 0.061 0.000 1.025 44 T HN 0.370 nan 8.240 nan 0.000 0.529 45 R N 0.408 120.972 120.500 0.107 0.000 2.120 45 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 45 R C 2.281 178.643 176.300 0.104 0.000 1.123 45 R CA 1.634 57.793 56.100 0.099 0.000 0.975 45 R CB -0.925 29.415 30.300 0.067 0.000 0.866 45 R HN 0.958 nan 8.270 nan 0.000 0.446 46 E N 1.401 121.654 120.200 0.089 0.000 2.001 46 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 46 E C 1.624 178.294 176.600 0.117 0.000 1.002 46 E CA 1.336 57.785 56.400 0.081 0.000 0.819 46 E CB 0.023 29.756 29.700 0.055 0.000 0.769 46 E HN 0.330 nan 8.360 nan 0.000 0.454 47 E N 0.402 120.680 120.200 0.129 0.000 2.068 47 E HA -0.281 4.069 4.350 -0.000 0.000 0.207 47 E C 1.970 178.771 176.600 0.336 0.000 1.032 47 E CA 1.958 58.473 56.400 0.192 0.000 0.839 47 E CB -0.232 29.538 29.700 0.116 0.000 0.758 47 E HN 0.347 nan 8.360 nan 0.000 0.457 48 D N -0.078 120.540 120.400 0.364 0.000 2.126 48 D HA -0.211 4.429 4.640 -0.000 0.000 0.190 48 D C 1.894 178.321 176.300 0.211 0.000 1.001 48 D CA 1.594 55.768 54.000 0.291 0.000 0.841 48 D CB -0.129 40.785 40.800 0.188 0.000 0.949 48 D HN 0.091 nan 8.370 nan 0.000 0.446 49 E N 0.692 120.987 120.200 0.158 0.000 2.017 49 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 49 E C 1.823 178.490 176.600 0.112 0.000 0.997 49 E CA 1.296 57.765 56.400 0.115 0.000 0.804 49 E CB -0.083 29.666 29.700 0.082 0.000 0.757 49 E HN 0.108 nan 8.360 nan 0.000 0.448 50 K N -0.393 120.073 120.400 0.111 0.000 2.160 50 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 50 K C 2.141 178.799 176.600 0.096 0.000 1.047 50 K CA 1.411 57.745 56.287 0.079 0.000 0.930 50 K CB -0.252 32.299 32.500 0.085 0.000 0.720 50 K HN 0.208 nan 8.250 nan 0.000 0.450 51 L N 1.055 122.393 121.223 0.192 0.000 2.109 51 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 51 L C 1.781 178.757 176.870 0.178 0.000 1.086 51 L CA 1.570 56.548 54.840 0.231 0.000 0.760 51 L CB -0.125 42.164 42.059 0.384 0.000 0.910 51 L HN 0.018 nan 8.230 nan 0.000 0.437 52 K N -0.265 120.256 120.400 0.202 0.000 2.032 52 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 52 K C 2.097 178.756 176.600 0.098 0.000 1.048 52 K CA 1.850 58.264 56.287 0.212 0.000 0.927 52 K CB -0.196 32.417 32.500 0.189 0.000 0.712 52 K HN 0.305 nan 8.250 nan 0.000 0.441 53 K N 0.902 121.330 120.400 0.047 0.000 2.026 53 K HA -0.094 4.225 4.320 -0.000 0.000 0.208 53 K C 2.227 178.782 176.600 -0.075 0.000 1.048 53 K CA 1.090 57.370 56.287 -0.013 0.000 0.929 53 K CB -0.234 32.248 32.500 -0.030 0.000 0.713 53 K HN 0.085 nan 8.250 nan 0.000 0.439 54 L N 0.888 122.051 121.223 -0.100 0.000 1.990 54 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 54 L C 2.447 179.203 176.870 -0.189 0.000 1.072 54 L CA 1.251 55.987 54.840 -0.173 0.000 0.755 54 L CB -0.596 41.381 42.059 -0.136 0.000 0.889 54 L HN 0.016 nan 8.230 nan 0.000 0.432 55 V N -0.494 119.299 119.914 -0.200 0.000 2.287 55 V HA -0.296 3.823 4.120 -0.000 0.000 0.248 55 V C 2.408 178.333 176.094 -0.281 0.000 1.053 55 V CA 1.845 63.913 62.300 -0.385 0.000 1.027 55 V CB -0.532 30.918 31.823 -0.622 0.000 0.646 55 V HN 0.388 nan 8.190 nan 0.000 0.447 56 E N 0.164 120.281 120.200 -0.137 0.000 2.086 56 E HA -0.271 4.079 4.350 -0.000 0.000 0.200 56 E C 2.301 178.838 176.600 -0.106 0.000 1.012 56 E CA 1.977 58.330 56.400 -0.077 0.000 0.812 56 E CB -0.293 29.394 29.700 -0.022 0.000 0.743 56 E HN 0.733 nan 8.360 nan 0.000 0.453 57 Q N -0.446 119.282 119.800 -0.121 0.000 1.969 57 Q HA -0.048 4.292 4.340 -0.000 0.000 0.198 57 Q C 2.013 177.928 176.000 -0.141 0.000 0.978 57 Q CA 1.431 57.165 55.803 -0.116 0.000 0.830 57 Q CB -0.204 28.466 28.738 -0.114 0.000 0.896 57 Q HN 0.203 nan 8.270 nan 0.000 0.431 58 N N -0.263 118.328 118.700 -0.181 0.000 2.244 58 N HA 0.050 4.789 4.740 -0.000 0.000 0.183 58 N C 0.458 175.804 175.510 -0.274 0.000 1.016 58 N CA 1.143 54.070 53.050 -0.206 0.000 0.866 58 N CB 0.209 38.569 38.487 -0.212 0.000 0.980 58 N HN 0.382 nan 8.380 nan 0.000 0.430 59 G N -1.473 107.117 108.800 -0.349 0.000 2.409 59 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.421 59 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.421 59 G C 0.039 174.543 174.900 -0.660 0.000 1.259 59 G CA -0.093 44.771 45.100 -0.394 0.000 1.011 59 G HN 0.040 nan 8.290 nan 0.000 0.497 60 T N -0.286 113.937 114.554 -0.551 0.000 3.107 60 T HA 0.230 4.580 4.350 -0.000 0.000 0.249 60 T C 1.249 175.589 174.700 -0.599 0.000 1.096 60 T CA 1.342 63.083 62.100 -0.599 0.000 1.012 60 T CB 0.127 68.906 68.868 -0.148 0.000 0.977 60 T HN 0.505 nan 8.240 nan 0.000 0.527 61 D N 1.098 121.136 120.400 -0.603 0.000 2.431 61 D HA -0.012 4.628 4.640 -0.000 0.000 0.227 61 D C 0.511 176.495 176.300 -0.527 0.000 1.030 61 D CA 0.241 53.993 54.000 -0.413 0.000 0.897 61 D CB 0.092 40.776 40.800 -0.193 0.000 1.058 61 D HN 0.075 nan 8.370 nan 0.000 0.500 62 D N 0.044 120.089 120.400 -0.591 0.000 2.551 62 D HA 0.013 4.653 4.640 -0.000 0.000 0.223 62 D C 0.256 176.318 176.300 -0.397 0.000 1.144 62 D CA -0.259 53.512 54.000 -0.381 0.000 1.025 62 D CB -0.610 40.035 40.800 -0.259 0.000 1.085 62 D HN 0.292 nan 8.370 nan 0.000 0.506 63 W N 1.657 122.942 121.300 -0.025 0.000 2.863 63 W HA 0.141 4.801 4.660 -0.000 0.000 0.258 63 W C 2.340 178.866 176.519 0.012 0.000 1.298 63 W CA -0.527 56.814 57.345 -0.008 0.000 1.451 63 W CB 0.401 29.853 29.460 -0.012 0.000 1.107 63 W HN 0.200 nan 8.180 nan 0.000 0.641 64 K N 0.594 121.096 120.400 0.169 0.000 2.155 64 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 64 K C 1.560 178.202 176.600 0.071 0.000 1.052 64 K CA 1.068 57.418 56.287 0.106 0.000 0.948 64 K CB -0.066 32.470 32.500 0.060 0.000 0.728 64 K HN 0.056 nan 8.250 nan 0.000 0.448 65 V N 1.645 121.594 119.914 0.057 0.000 2.273 65 V HA -0.192 3.928 4.120 -0.000 0.000 0.242 65 V C 2.303 178.487 176.094 0.149 0.000 1.035 65 V CA 1.343 63.676 62.300 0.055 0.000 1.013 65 V CB -0.261 31.599 31.823 0.061 0.000 0.652 65 V HN 0.285 nan 8.190 nan 0.000 0.452 66 I N 0.797 121.485 120.570 0.196 0.000 2.381 66 I HA -0.315 3.855 4.170 -0.000 0.000 0.255 66 I C 2.324 178.621 176.117 0.299 0.000 1.140 66 I CA 1.649 63.122 61.300 0.288 0.000 1.404 66 I CB -0.381 37.741 38.000 0.203 0.000 1.075 66 I HN 0.344 nan 8.210 nan 0.000 0.433 67 A N 0.015 122.966 122.820 0.218 0.000 2.208 67 A HA -0.040 4.280 4.320 -0.000 0.000 0.209 67 A C 1.795 179.422 177.584 0.071 0.000 1.161 67 A CA 0.598 52.731 52.037 0.160 0.000 0.782 67 A CB -0.332 18.753 19.000 0.140 0.000 0.816 67 A HN 0.372 nan 8.150 nan 0.000 0.477 68 N N -0.890 117.817 118.700 0.012 0.000 2.300 68 N HA -0.070 4.670 4.740 -0.000 0.000 0.179 68 N C 0.985 176.382 175.510 -0.189 0.000 1.016 68 N CA 1.177 54.143 53.050 -0.140 0.000 0.876 68 N CB -0.383 37.932 38.487 -0.287 0.000 0.979 68 N HN 0.639 nan 8.380 nan 0.000 0.432 69 Y N 0.506 120.817 120.300 0.019 0.000 2.420 69 Y HA 0.206 4.756 4.550 -0.000 0.000 0.292 69 Y C 0.773 176.678 175.900 0.008 0.000 1.119 69 Y CA 0.408 58.517 58.100 0.015 0.000 1.229 69 Y CB 0.210 38.685 38.460 0.025 0.000 1.026 69 Y HN -0.114 nan 8.280 nan 0.000 0.554 70 L N 3.367 124.679 121.223 0.147 0.000 2.426 70 L HA 0.316 4.656 4.340 -0.000 0.000 0.255 70 L C -2.309 174.544 176.870 -0.029 0.000 1.080 70 L CA -2.020 52.846 54.840 0.042 0.000 0.960 70 L CB 0.465 42.549 42.059 0.043 0.000 1.326 70 L HN -0.135 nan 8.230 nan 0.000 0.441 71 P HA -0.014 nan 4.420 nan 0.000 0.272 71 P C -0.053 177.187 177.300 -0.099 0.000 1.248 71 P CA 0.054 63.120 63.100 -0.056 0.000 0.799 71 P CB 0.404 32.075 31.700 -0.048 0.000 0.997 72 N N -2.787 115.862 118.700 -0.086 0.000 2.778 72 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 72 N C -0.506 174.915 175.510 -0.148 0.000 1.069 72 N CA 1.095 54.078 53.050 -0.112 0.000 0.831 72 N CB -1.030 37.371 38.487 -0.143 0.000 1.142 72 N HN 0.546 nan 8.380 nan 0.000 0.573 73 R N 0.676 121.110 120.500 -0.110 0.000 2.539 73 R HA 0.268 4.608 4.340 -0.000 0.000 0.295 73 R C 0.311 176.630 176.300 0.031 0.000 1.138 73 R CA -0.343 55.715 56.100 -0.070 0.000 0.936 73 R CB 0.924 31.125 30.300 -0.165 0.000 1.182 73 R HN 0.220 nan 8.270 nan 0.000 0.459 74 T N -1.749 112.836 114.554 0.052 0.000 2.856 74 T HA -0.026 4.324 4.350 -0.000 0.000 0.306 74 T C 1.346 176.093 174.700 0.078 0.000 1.062 74 T CA -0.274 61.857 62.100 0.052 0.000 1.083 74 T CB 0.840 69.729 68.868 0.035 0.000 0.984 74 T HN 0.588 nan 8.240 nan 0.000 0.542 75 D N 1.007 121.451 120.400 0.074 0.000 2.182 75 D HA -0.201 4.439 4.640 -0.000 0.000 0.201 75 D C 2.086 178.376 176.300 -0.016 0.000 0.986 75 D CA 1.692 55.757 54.000 0.109 0.000 0.847 75 D CB -0.662 40.217 40.800 0.132 0.000 0.942 75 D HN 0.547 nan 8.370 nan 0.000 0.467 76 V N -0.580 119.290 119.914 -0.074 0.000 2.307 76 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 76 V C 2.487 178.430 176.094 -0.251 0.000 1.045 76 V CA 1.658 63.821 62.300 -0.228 0.000 1.024 76 V CB -1.092 30.627 31.823 -0.172 0.000 0.651 76 V HN 0.053 nan 8.190 nan 0.000 0.449 77 Q N -0.396 119.388 119.800 -0.026 0.000 2.124 77 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 77 Q C 2.437 178.528 176.000 0.151 0.000 0.977 77 Q CA 2.262 58.145 55.803 0.135 0.000 0.850 77 Q CB -0.580 28.343 28.738 0.307 0.000 0.901 77 Q HN 0.776 nan 8.270 nan 0.000 0.429 78 C N 1.235 120.632 119.300 0.161 0.000 2.413 78 C HA -0.197 4.263 4.460 -0.000 0.000 0.277 78 C C 2.778 177.617 174.990 -0.251 0.000 1.228 78 C CA 1.490 60.621 59.018 0.188 0.000 1.731 78 C CB -1.095 26.843 27.740 0.330 0.000 2.042 78 C HN 0.647 nan 8.230 nan 0.000 0.468 79 Q N -0.298 118.985 119.800 -0.862 0.000 2.167 79 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 79 Q C 1.643 177.378 176.000 -0.441 0.000 0.970 79 Q CA 1.894 56.801 55.803 -1.493 0.000 0.855 79 Q CB -0.685 26.809 28.738 -2.073 0.000 0.911 79 Q HN 0.762 nan 8.270 nan 0.000 0.438 80 H N -0.335 118.524 119.070 -0.352 0.000 2.395 80 H HA 0.019 4.575 4.556 -0.000 0.000 0.299 80 H C 2.117 177.308 175.328 -0.227 0.000 1.070 80 H CA 0.742 56.660 56.048 -0.216 0.000 1.356 80 H CB 0.352 30.022 29.762 -0.154 0.000 1.401 80 H HN 0.108 nan 8.280 nan 0.000 0.524 81 R N 0.499 120.883 120.500 -0.193 0.000 2.092 81 R HA -0.147 4.193 4.340 -0.000 0.000 0.231 81 R C 1.867 178.031 176.300 -0.225 0.000 1.119 81 R CA 1.427 57.257 56.100 -0.449 0.000 0.970 81 R CB -0.682 28.935 30.300 -1.138 0.000 0.864 81 R HN 0.427 nan 8.270 nan 0.000 0.440 82 W N 0.785 121.945 121.300 -0.233 0.000 2.519 82 W HA -0.013 4.647 4.660 -0.000 0.000 0.313 82 W C 1.987 178.475 176.519 -0.052 0.000 1.156 82 W CA 1.414 58.711 57.345 -0.080 0.000 1.394 82 W CB -0.362 29.157 29.460 0.098 0.000 1.154 82 W HN 0.126 nan 8.180 nan 0.000 0.498 83 Q N 0.131 120.072 119.800 0.236 0.000 2.152 83 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 83 Q C 1.654 177.566 176.000 -0.147 0.000 0.985 83 Q CA 1.924 57.767 55.803 0.067 0.000 0.863 83 Q CB -0.331 28.528 28.738 0.202 0.000 0.904 83 Q HN 0.278 nan 8.270 nan 0.000 0.422 84 K N -0.961 119.353 120.400 -0.145 0.000 2.358 84 K HA 0.114 4.434 4.320 -0.000 0.000 0.197 84 K C 0.633 177.108 176.600 -0.208 0.000 1.025 84 K CA -0.021 56.158 56.287 -0.180 0.000 1.104 84 K CB 1.089 33.473 32.500 -0.193 0.000 0.855 84 K HN -0.036 nan 8.250 nan 0.000 0.531 85 V N -1.026 118.736 119.914 -0.254 0.000 4.732 85 V HA -0.045 4.075 4.120 -0.000 0.000 0.145 85 V C 1.381 177.305 176.094 -0.282 0.000 1.249 85 V CA -0.208 61.948 62.300 -0.240 0.000 1.164 85 V CB -0.195 31.493 31.823 -0.225 0.000 1.415 85 V HN 0.009 nan 8.190 nan 0.000 0.617 86 L N 1.299 122.340 121.223 -0.302 0.000 2.079 86 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 86 L C 1.280 177.837 176.870 -0.521 0.000 1.081 86 L CA 1.187 55.853 54.840 -0.291 0.000 0.752 86 L CB -0.637 41.371 42.059 -0.085 0.000 0.896 86 L HN 0.487 nan 8.230 nan 0.000 0.433 87 N N 2.067 120.137 118.700 -1.049 0.000 2.276 87 N HA -0.089 4.650 4.740 -0.000 0.000 0.279 87 N C -1.444 173.763 175.510 -0.505 0.000 1.379 87 N CA -0.709 51.617 53.050 -1.207 0.000 0.886 87 N CB 0.679 38.374 38.487 -1.320 0.000 1.199 87 N HN 0.078 nan 8.380 nan 0.000 0.493 88 P HA -0.115 nan 4.420 nan 0.000 0.231 88 P C 0.503 177.728 177.300 -0.125 0.000 1.158 88 P CA 0.921 63.937 63.100 -0.139 0.000 0.763 88 P CB 0.320 31.995 31.700 -0.042 0.000 0.805 89 E N -0.184 119.923 120.200 -0.154 0.000 2.474 89 E HA 0.078 4.428 4.350 -0.000 0.000 0.194 89 E C 0.588 177.108 176.600 -0.134 0.000 1.041 89 E CA -0.158 56.175 56.400 -0.111 0.000 0.874 89 E CB -0.253 29.403 29.700 -0.073 0.000 0.914 89 E HN 0.242 nan 8.360 nan 0.000 0.498 90 L N 2.881 123.998 121.223 -0.177 0.000 2.505 90 L HA 0.146 4.486 4.340 -0.000 0.000 0.279 90 L C 0.004 176.783 176.870 -0.152 0.000 1.211 90 L CA -0.142 54.597 54.840 -0.168 0.000 1.059 90 L CB -0.312 41.630 42.059 -0.194 0.000 1.340 90 L HN 0.135 nan 8.230 nan 0.000 0.447 91 I N 3.699 124.177 120.570 -0.153 0.000 2.668 91 I HA -0.088 4.082 4.170 -0.000 0.000 0.285 91 I C 1.031 177.032 176.117 -0.193 0.000 1.168 91 I CA 0.698 61.897 61.300 -0.169 0.000 1.424 91 I CB 0.237 38.118 38.000 -0.198 0.000 1.377 91 I HN 0.587 nan 8.210 nan 0.000 0.560 92 K N 4.460 124.763 120.400 -0.162 0.000 2.536 92 K HA 0.229 4.549 4.320 -0.000 0.000 0.203 92 K C 0.712 177.236 176.600 -0.127 0.000 1.063 92 K CA -0.288 55.913 56.287 -0.144 0.000 1.063 92 K CB 1.182 33.622 32.500 -0.100 0.000 0.843 92 K HN 0.847 nan 8.250 nan 0.000 0.521 93 G N 1.839 110.546 108.800 -0.156 0.000 2.666 93 G HA2 0.267 4.227 3.960 -0.000 0.000 0.207 93 G HA3 0.267 4.227 3.960 -0.000 0.000 0.207 93 G C -2.293 172.534 174.900 -0.122 0.000 1.481 93 G CA -0.558 44.475 45.100 -0.112 0.000 1.071 93 G HN -0.032 nan 8.290 nan 0.000 0.572 94 P HA 0.275 nan 4.420 nan 0.000 0.279 94 P C -1.342 175.946 177.300 -0.020 0.000 1.252 94 P CA -0.344 62.774 63.100 0.030 0.000 0.811 94 P CB 0.778 32.510 31.700 0.053 0.000 1.035 95 W N 1.235 122.551 121.300 0.028 0.000 2.332 95 W HA 0.319 4.979 4.660 -0.000 0.000 0.306 95 W C 0.883 177.422 176.519 0.032 0.000 1.149 95 W CA -0.144 57.221 57.345 0.033 0.000 1.271 95 W CB 0.162 29.651 29.460 0.048 0.000 1.243 95 W HN 0.283 nan 8.180 nan 0.000 0.459 96 T N -0.024 114.643 114.554 0.189 0.000 2.802 96 T HA 0.122 4.472 4.350 -0.000 0.000 0.305 96 T C 1.166 175.968 174.700 0.169 0.000 1.053 96 T CA -0.256 61.926 62.100 0.136 0.000 1.058 96 T CB 1.040 69.956 68.868 0.080 0.000 0.988 96 T HN 0.548 nan 8.240 nan 0.000 0.539 97 K N 0.476 120.947 120.400 0.118 0.000 2.152 97 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 97 K C 2.403 179.074 176.600 0.119 0.000 1.048 97 K CA 1.205 57.556 56.287 0.107 0.000 0.933 97 K CB -0.041 32.502 32.500 0.072 0.000 0.721 97 K HN 0.596 nan 8.250 nan 0.000 0.447 98 E N 1.429 121.695 120.200 0.111 0.000 2.013 98 E HA -0.221 4.128 4.350 -0.000 0.000 0.202 98 E C 1.930 178.623 176.600 0.155 0.000 1.018 98 E CA 1.486 57.952 56.400 0.110 0.000 0.834 98 E CB -0.103 29.649 29.700 0.086 0.000 0.770 98 E HN 0.355 nan 8.360 nan 0.000 0.459 99 E N 0.707 121.025 120.200 0.197 0.000 2.035 99 E HA -0.226 4.124 4.350 -0.000 0.000 0.204 99 E C 1.910 178.718 176.600 0.347 0.000 1.025 99 E CA 1.397 57.980 56.400 0.306 0.000 0.835 99 E CB -0.256 29.680 29.700 0.394 0.000 0.764 99 E HN 0.281 nan 8.360 nan 0.000 0.457 100 D N 0.373 120.976 120.400 0.337 0.000 2.157 100 D HA -0.227 4.413 4.640 -0.000 0.000 0.191 100 D C 2.084 178.477 176.300 0.155 0.000 1.004 100 D CA 1.577 55.687 54.000 0.183 0.000 0.854 100 D CB -0.267 40.605 40.800 0.119 0.000 0.936 100 D HN 0.083 nan 8.370 nan 0.000 0.446 101 Q N 0.716 120.603 119.800 0.144 0.000 2.084 101 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 101 Q C 2.094 178.176 176.000 0.137 0.000 0.978 101 Q CA 1.510 57.386 55.803 0.123 0.000 0.844 101 Q CB -0.199 28.598 28.738 0.099 0.000 0.898 101 Q HN 0.029 nan 8.270 nan 0.000 0.426 102 R N -0.947 119.644 120.500 0.152 0.000 2.091 102 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 102 R C 2.059 178.451 176.300 0.153 0.000 1.136 102 R CA 1.542 57.729 56.100 0.146 0.000 0.959 102 R CB -0.670 29.730 30.300 0.167 0.000 0.856 102 R HN 0.228 nan 8.270 nan 0.000 0.437 103 V N 0.852 120.886 119.914 0.200 0.000 2.343 103 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 103 V C 2.225 178.455 176.094 0.227 0.000 1.051 103 V CA 1.596 64.027 62.300 0.219 0.000 1.036 103 V CB -0.509 31.459 31.823 0.242 0.000 0.654 103 V HN 0.259 nan 8.190 nan 0.000 0.451 104 I N 0.100 120.828 120.570 0.264 0.000 2.091 104 I HA -0.266 3.904 4.170 -0.000 0.000 0.239 104 I C 2.450 178.682 176.117 0.191 0.000 1.061 104 I CA 1.809 63.303 61.300 0.324 0.000 1.317 104 I CB -1.398 36.741 38.000 0.231 0.000 1.031 104 I HN 0.354 nan 8.210 nan 0.000 0.401 105 K N 0.604 121.077 120.400 0.122 0.000 2.015 105 K HA -0.206 4.114 4.320 -0.000 0.000 0.216 105 K C 2.231 178.851 176.600 0.033 0.000 1.052 105 K CA 1.539 57.866 56.287 0.067 0.000 0.937 105 K CB -0.500 32.034 32.500 0.056 0.000 0.719 105 K HN 0.248 nan 8.250 nan 0.000 0.446 106 L N 0.738 121.980 121.223 0.031 0.000 2.013 106 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 106 L C 2.441 179.310 176.870 -0.002 0.000 1.073 106 L CA 1.211 56.075 54.840 0.040 0.000 0.753 106 L CB -0.630 41.387 42.059 -0.070 0.000 0.890 106 L HN 0.044 nan 8.230 nan 0.000 0.432 107 V N -0.983 118.846 119.914 -0.141 0.000 2.427 107 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 107 V C 2.406 178.354 176.094 -0.245 0.000 1.051 107 V CA 1.664 63.730 62.300 -0.390 0.000 1.048 107 V CB -0.549 30.711 31.823 -0.938 0.000 0.666 107 V HN 0.407 nan 8.190 nan 0.000 0.456 108 Q N 0.587 120.338 119.800 -0.082 0.000 2.045 108 Q HA -0.260 4.079 4.340 -0.000 0.000 0.206 108 Q C 2.299 178.241 176.000 -0.096 0.000 0.991 108 Q CA 2.406 58.200 55.803 -0.014 0.000 0.851 108 Q CB -0.274 28.487 28.738 0.037 0.000 0.911 108 Q HN 0.632 nan 8.270 nan 0.000 0.418 109 K N -1.596 118.709 120.400 -0.157 0.000 2.021 109 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 109 K C 1.490 177.819 176.600 -0.451 0.000 1.047 109 K CA 1.216 57.295 56.287 -0.348 0.000 0.943 109 K CB -0.033 32.147 32.500 -0.534 0.000 0.725 109 K HN 0.270 nan 8.250 nan 0.000 0.439 110 Y N -0.171 120.027 120.300 -0.170 0.000 2.478 110 Y HA 0.278 4.828 4.550 -0.000 0.000 0.261 110 Y C 0.819 176.573 175.900 -0.243 0.000 1.127 110 Y CA 0.252 58.237 58.100 -0.192 0.000 1.288 110 Y CB 0.892 39.226 38.460 -0.209 0.000 1.084 110 Y HN 0.299 nan 8.280 nan 0.000 0.530 111 G N 1.124 109.821 108.800 -0.171 0.000 2.663 111 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 111 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 111 G C -2.771 171.831 174.900 -0.497 0.000 1.246 111 G CA -0.964 43.977 45.100 -0.265 0.000 0.795 111 G HN -0.041 nan 8.290 nan 0.000 0.627 112 P HA 0.225 nan 4.420 nan 0.000 0.235 112 P C -0.092 176.736 177.300 -0.786 0.000 1.765 112 P CA 0.582 63.233 63.100 -0.749 0.000 1.034 112 P CB -0.722 30.830 31.700 -0.246 0.000 1.984 113 K N -0.162 119.556 120.400 -1.136 0.000 2.672 113 K HA 0.446 4.766 4.320 -0.000 0.000 0.295 113 K C -0.472 175.616 176.600 -0.854 0.000 1.042 113 K CA -1.201 54.535 56.287 -0.919 0.000 0.869 113 K CB 0.875 33.141 32.500 -0.390 0.000 1.541 113 K HN -0.161 nan 8.250 nan 0.000 0.396 114 R N -0.139 120.064 120.500 -0.495 0.000 3.423 114 R HA -0.172 4.168 4.340 -0.000 0.000 0.271 114 R C -0.087 176.067 176.300 -0.242 0.000 1.093 114 R CA 1.043 56.971 56.100 -0.285 0.000 0.730 114 R CB -2.314 27.825 30.300 -0.268 0.000 1.190 114 R HN 0.782 nan 8.270 nan 0.000 0.437 115 W N 0.526 121.778 121.300 -0.080 0.000 2.318 115 W HA -0.248 4.411 4.660 -0.000 0.000 0.313 115 W C 2.415 178.913 176.519 -0.037 0.000 1.221 115 W CA 1.357 58.660 57.345 -0.071 0.000 1.266 115 W CB -0.393 29.022 29.460 -0.074 0.000 1.150 115 W HN 0.192 nan 8.180 nan 0.000 0.496 116 S N 0.358 116.180 115.700 0.202 0.000 2.387 116 S HA -0.218 4.252 4.470 -0.000 0.000 0.230 116 S C 1.729 176.378 174.600 0.082 0.000 1.035 116 S CA 1.633 59.903 58.200 0.116 0.000 1.014 116 S CB -0.880 62.362 63.200 0.070 0.000 0.836 116 S HN 0.099 nan 8.310 nan 0.000 0.466 117 V N 1.825 121.763 119.914 0.041 0.000 2.453 117 V HA -0.084 4.036 4.120 -0.000 0.000 0.247 117 V C 2.043 178.184 176.094 0.078 0.000 1.048 117 V CA 1.264 63.574 62.300 0.016 0.000 1.049 117 V CB -0.624 31.161 31.823 -0.063 0.000 0.672 117 V HN 0.463 nan 8.190 nan 0.000 0.457 118 I N 0.700 121.312 120.570 0.070 0.000 2.315 118 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 118 I C 2.630 178.886 176.117 0.230 0.000 1.117 118 I CA 1.367 62.742 61.300 0.126 0.000 1.404 118 I CB -0.560 37.505 38.000 0.109 0.000 1.071 118 I HN 0.294 nan 8.210 nan 0.000 0.419 119 A N 0.565 123.509 122.820 0.206 0.000 2.070 119 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 119 A C 2.080 179.734 177.584 0.118 0.000 1.159 119 A CA 1.487 53.627 52.037 0.172 0.000 0.656 119 A CB -0.361 18.719 19.000 0.134 0.000 0.800 119 A HN 0.197 nan 8.150 nan 0.000 0.453 120 K N -0.644 119.810 120.400 0.091 0.000 2.442 120 K HA -0.085 4.235 4.320 -0.000 0.000 0.198 120 K C 1.118 177.665 176.600 -0.088 0.000 1.044 120 K CA 1.162 57.441 56.287 -0.013 0.000 0.948 120 K CB -0.393 32.064 32.500 -0.072 0.000 0.762 120 K HN 0.730 nan 8.250 nan 0.000 0.472 121 H N -1.335 117.757 119.070 0.036 0.000 2.575 121 H HA 0.193 4.749 4.556 -0.000 0.000 0.267 121 H C -0.439 174.927 175.328 0.064 0.000 0.966 121 H CA 0.170 56.245 56.048 0.045 0.000 1.165 121 H CB 0.511 30.302 29.762 0.048 0.000 1.433 121 H HN -0.129 nan 8.280 nan 0.000 0.544 122 L N 3.350 124.671 121.223 0.163 0.000 2.387 122 L HA 0.171 4.511 4.340 -0.000 0.000 0.259 122 L C -0.193 176.698 176.870 0.035 0.000 1.050 122 L CA -0.677 54.235 54.840 0.121 0.000 0.922 122 L CB 0.349 42.520 42.059 0.187 0.000 1.280 122 L HN 0.217 nan 8.230 nan 0.000 0.449 123 K N 1.225 121.631 120.400 0.010 0.000 2.504 123 K HA 0.125 4.445 4.320 -0.000 0.000 0.278 123 K C 0.938 177.503 176.600 -0.059 0.000 1.025 123 K CA 0.886 57.160 56.287 -0.022 0.000 1.093 123 K CB 0.306 32.794 32.500 -0.019 0.000 0.873 123 K HN 0.698 nan 8.250 nan 0.000 0.483 124 G N 2.479 111.239 108.800 -0.067 0.000 2.284 124 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.230 124 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.230 124 G C 0.077 174.900 174.900 -0.129 0.000 1.021 124 G CA 0.178 45.215 45.100 -0.106 0.000 0.619 124 G HN 0.622 nan 8.290 nan 0.000 0.510 125 R N 0.647 121.078 120.500 -0.115 0.000 2.596 125 R HA 0.806 5.146 4.340 -0.000 0.000 0.267 125 R C 0.823 177.112 176.300 -0.018 0.000 1.026 125 R CA -0.173 55.866 56.100 -0.102 0.000 1.087 125 R CB 0.917 31.145 30.300 -0.120 0.000 1.132 125 R HN 0.686 nan 8.270 nan 0.000 0.531 126 I N -2.022 118.549 120.570 0.002 0.000 3.023 126 I HA 0.611 4.781 4.170 -0.000 0.000 0.312 126 I C 1.105 177.256 176.117 0.056 0.000 1.056 126 I CA -0.856 60.455 61.300 0.018 0.000 1.033 126 I CB 1.863 39.851 38.000 -0.021 0.000 1.233 126 I HN 0.586 nan 8.210 nan 0.000 0.462 127 G N 1.734 110.574 108.800 0.068 0.000 2.672 127 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.218 127 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.218 127 G C 1.360 176.227 174.900 -0.055 0.000 1.238 127 G CA 1.497 46.659 45.100 0.103 0.000 0.791 127 G HN 0.860 nan 8.290 nan 0.000 0.606 128 K N -0.021 120.332 120.400 -0.080 0.000 2.097 128 K HA -0.282 4.038 4.320 -0.000 0.000 0.214 128 K C 2.797 179.283 176.600 -0.190 0.000 1.052 128 K CA 2.231 58.421 56.287 -0.161 0.000 0.932 128 K CB -0.219 32.227 32.500 -0.090 0.000 0.716 128 K HN 0.530 nan 8.250 nan 0.000 0.455 129 Q N -0.295 119.472 119.800 -0.054 0.000 1.975 129 Q HA -0.215 4.125 4.340 -0.000 0.000 0.205 129 Q C 2.432 178.424 176.000 -0.012 0.000 0.990 129 Q CA 2.030 57.875 55.803 0.071 0.000 0.845 129 Q CB -0.360 28.525 28.738 0.245 0.000 0.913 129 Q HN 0.447 nan 8.270 nan 0.000 0.420 130 C N 0.486 119.812 119.300 0.044 0.000 2.385 130 C HA -0.233 4.227 4.460 -0.000 0.000 0.275 130 C C 2.714 177.254 174.990 -0.749 0.000 1.207 130 C CA 1.291 60.238 59.018 -0.118 0.000 1.760 130 C CB -1.109 26.716 27.740 0.141 0.000 2.051 130 C HN 0.515 nan 8.230 nan 0.000 0.467 131 R N 1.045 120.739 120.500 -1.342 0.000 2.082 131 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 131 R C 2.221 177.960 176.300 -0.935 0.000 1.136 131 R CA 2.136 56.945 56.100 -2.152 0.000 0.935 131 R CB -0.547 28.458 30.300 -2.158 0.000 0.842 131 R HN 0.653 nan 8.270 nan 0.000 0.430 132 E N -0.127 119.734 120.200 -0.567 0.000 2.023 132 E HA -0.293 4.057 4.350 -0.000 0.000 0.196 132 E C 2.127 178.514 176.600 -0.355 0.000 1.003 132 E CA 1.550 57.754 56.400 -0.327 0.000 0.809 132 E CB -0.089 29.478 29.700 -0.221 0.000 0.755 132 E HN 0.131 nan 8.360 nan 0.000 0.449 133 R N 0.952 121.189 120.500 -0.438 0.000 2.115 133 R HA -0.217 4.123 4.340 -0.000 0.000 0.239 133 R C 2.158 178.212 176.300 -0.410 0.000 1.133 133 R CA 2.340 58.070 56.100 -0.616 0.000 0.935 133 R CB -1.313 28.323 30.300 -1.108 0.000 0.853 133 R HN 0.549 nan 8.270 nan 0.000 0.433 134 W N 1.035 122.071 121.300 -0.440 0.000 2.333 134 W HA -0.243 4.417 4.660 -0.000 0.000 0.316 134 W C 1.653 178.153 176.519 -0.032 0.000 1.215 134 W CA 2.201 59.436 57.345 -0.184 0.000 1.278 134 W CB -1.021 28.433 29.460 -0.010 0.000 1.154 134 W HN 0.402 nan 8.180 nan 0.000 0.486 135 H N -0.385 118.726 119.070 0.068 0.000 2.456 135 H HA -0.114 4.442 4.556 -0.000 0.000 0.296 135 H C 1.833 177.056 175.328 -0.176 0.000 1.079 135 H CA 1.551 57.595 56.048 -0.006 0.000 1.322 135 H CB 0.009 29.823 29.762 0.087 0.000 1.388 135 H HN 0.380 nan 8.280 nan 0.000 0.538 136 N N -1.301 117.309 118.700 -0.150 0.000 2.414 136 N HA -0.045 4.695 4.740 -0.000 0.000 0.177 136 N C 0.640 176.130 175.510 -0.033 0.000 1.062 136 N CA 0.229 53.156 53.050 -0.206 0.000 0.890 136 N CB 0.601 38.838 38.487 -0.416 0.000 1.070 136 N HN 0.329 nan 8.380 nan 0.000 0.454 137 H N -0.811 118.135 119.070 -0.207 0.000 3.583 137 H HA 0.243 4.799 4.556 -0.000 0.000 0.251 137 H C 1.559 176.726 175.328 -0.269 0.000 1.060 137 H CA -0.050 55.873 56.048 -0.209 0.000 1.159 137 H CB 0.535 30.186 29.762 -0.185 0.000 1.496 137 H HN 0.026 nan 8.280 nan 0.000 0.540 138 L N 0.384 121.445 121.223 -0.271 0.000 2.253 138 L HA 0.102 4.442 4.340 -0.000 0.000 0.205 138 L C 1.075 177.507 176.870 -0.730 0.000 1.078 138 L CA 0.178 54.793 54.840 -0.374 0.000 0.805 138 L CB -0.074 41.857 42.059 -0.212 0.000 0.963 138 L HN 0.118 nan 8.230 nan 0.000 0.459 139 N N 1.369 119.369 118.700 -1.167 0.000 2.411 139 N HA -0.043 4.697 4.740 -0.000 0.000 0.265 139 N C -1.770 173.432 175.510 -0.513 0.000 1.266 139 N CA -1.042 51.288 53.050 -1.200 0.000 0.889 139 N CB 1.291 39.231 38.487 -0.911 0.000 1.069 139 N HN -0.145 nan 8.380 nan 0.000 0.476 140 P HA -0.246 nan 4.420 nan 0.000 0.216 140 P C 0.822 178.034 177.300 -0.146 0.000 1.167 140 P CA 1.324 64.317 63.100 -0.178 0.000 0.914 140 P CB 0.151 31.795 31.700 -0.093 0.000 0.793 141 E N -0.473 119.654 120.200 -0.122 0.000 2.197 141 E HA -0.149 4.201 4.350 -0.000 0.000 0.205 141 E C 0.674 177.207 176.600 -0.112 0.000 1.029 141 E CA 0.806 57.150 56.400 -0.093 0.000 0.828 141 E CB -1.475 28.187 29.700 -0.064 0.000 0.737 141 E HN 0.145 nan 8.360 nan 0.000 0.464 142 V N 2.392 122.220 119.914 -0.143 0.000 2.493 142 V HA -0.019 4.101 4.120 -0.000 0.000 0.292 142 V C 0.492 176.511 176.094 -0.126 0.000 1.016 142 V CA 0.120 62.343 62.300 -0.128 0.000 1.097 142 V CB 0.264 32.010 31.823 -0.129 0.000 0.947 142 V HN 0.008 nan 8.190 nan 0.000 0.479 143 K N 4.319 124.639 120.400 -0.134 0.000 2.164 143 K HA 0.460 4.780 4.320 -0.000 0.000 0.258 143 K C 0.401 176.902 176.600 -0.164 0.000 0.951 143 K CA -0.557 55.643 56.287 -0.144 0.000 0.844 143 K CB 1.484 33.891 32.500 -0.154 0.000 1.099 143 K HN 0.407 nan 8.250 nan 0.000 0.435 144 K N 0.750 121.065 120.400 -0.142 0.000 2.426 144 K HA 0.124 4.444 4.320 -0.000 0.000 0.193 144 K C -0.151 176.351 176.600 -0.162 0.000 1.028 144 K CA 0.154 56.359 56.287 -0.135 0.000 1.047 144 K CB 0.027 32.465 32.500 -0.103 0.000 0.821 144 K HN 0.665 nan 8.250 nan 0.000 0.513 145 T N 1.508 115.947 114.554 -0.192 0.000 2.882 145 T HA -0.071 4.279 4.350 -0.000 0.000 0.330 145 T C 0.472 175.007 174.700 -0.275 0.000 1.075 145 T CA 0.392 62.368 62.100 -0.206 0.000 1.129 145 T CB 0.357 69.093 68.868 -0.222 0.000 1.071 145 T HN 0.140 nan 8.240 nan 0.000 0.531 146 S N 0.458 116.047 115.700 -0.185 0.000 2.608 146 S HA 0.192 4.662 4.470 -0.000 0.000 0.261 146 S C -0.276 174.178 174.600 -0.244 0.000 1.314 146 S CA -0.583 57.542 58.200 -0.124 0.000 0.992 146 S CB 0.204 63.399 63.200 -0.008 0.000 0.935 146 S HN 0.572 nan 8.310 nan 0.000 0.564 147 W N 2.042 123.306 121.300 -0.061 0.000 2.388 147 W HA 0.330 4.990 4.660 -0.000 0.000 0.308 147 W C 1.226 177.736 176.519 -0.015 0.000 1.263 147 W CA -0.504 56.787 57.345 -0.090 0.000 1.286 147 W CB -0.024 29.320 29.460 -0.194 0.000 1.294 147 W HN 0.675 nan 8.180 nan 0.000 0.493 148 T N -0.600 114.028 114.554 0.123 0.000 2.788 148 T HA 0.182 4.532 4.350 -0.000 0.000 0.280 148 T C 0.965 175.762 174.700 0.161 0.000 0.984 148 T CA -0.366 61.796 62.100 0.103 0.000 0.972 148 T CB 1.258 70.147 68.868 0.035 0.000 1.039 148 T HN 0.364 nan 8.240 nan 0.000 0.530 149 E N 0.046 120.317 120.200 0.117 0.000 2.152 149 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 149 E C 2.190 178.869 176.600 0.131 0.000 0.983 149 E CA 1.171 57.644 56.400 0.121 0.000 0.818 149 E CB -0.178 29.573 29.700 0.084 0.000 0.758 149 E HN 0.759 nan 8.360 nan 0.000 0.467 150 E N 0.699 120.963 120.200 0.107 0.000 2.015 150 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 150 E C 2.020 178.707 176.600 0.145 0.000 0.991 150 E CA 1.069 57.531 56.400 0.103 0.000 0.802 150 E CB -0.142 29.598 29.700 0.067 0.000 0.759 150 E HN 0.369 nan 8.360 nan 0.000 0.447 151 E N 0.919 121.214 120.200 0.158 0.000 2.049 151 E HA -0.241 4.109 4.350 -0.000 0.000 0.198 151 E C 1.894 178.696 176.600 0.337 0.000 1.007 151 E CA 1.496 58.037 56.400 0.234 0.000 0.809 151 E CB -0.197 29.632 29.700 0.214 0.000 0.749 151 E HN 0.192 nan 8.360 nan 0.000 0.450 152 D N -0.032 120.579 120.400 0.352 0.000 2.221 152 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 152 D C 1.987 178.463 176.300 0.293 0.000 0.982 152 D CA 0.923 55.125 54.000 0.337 0.000 0.857 152 D CB 0.179 41.150 40.800 0.285 0.000 0.934 152 D HN -0.010 nan 8.370 nan 0.000 0.475 153 R N -0.313 120.336 120.500 0.249 0.000 2.051 153 R HA -0.006 4.334 4.340 -0.000 0.000 0.225 153 R C 2.170 178.609 176.300 0.231 0.000 1.155 153 R CA 0.535 56.775 56.100 0.232 0.000 0.945 153 R CB -0.186 30.209 30.300 0.158 0.000 0.840 153 R HN 0.203 nan 8.270 nan 0.000 0.432 154 I N 1.481 122.167 120.570 0.193 0.000 2.300 154 I HA -0.312 3.858 4.170 -0.000 0.000 0.252 154 I C 2.243 178.497 176.117 0.228 0.000 1.119 154 I CA 1.561 62.964 61.300 0.171 0.000 1.384 154 I CB -0.772 37.316 38.000 0.147 0.000 1.062 154 I HN 0.283 nan 8.210 nan 0.000 0.426 155 I N -0.560 120.198 120.570 0.313 0.000 2.162 155 I HA -0.359 3.811 4.170 -0.000 0.000 0.238 155 I C 2.684 179.130 176.117 0.549 0.000 1.076 155 I CA 1.365 62.911 61.300 0.410 0.000 1.353 155 I CB -0.625 37.652 38.000 0.462 0.000 1.063 155 I HN 0.140 nan 8.210 nan 0.000 0.408 156 Y N 1.565 122.097 120.300 0.386 0.000 2.151 156 Y HA -0.429 4.121 4.550 -0.000 0.000 0.284 156 Y C 2.803 178.891 175.900 0.314 0.000 1.166 156 Y CA 1.660 60.002 58.100 0.403 0.000 1.163 156 Y CB 0.037 38.599 38.460 0.169 0.000 0.974 156 Y HN 0.237 nan 8.280 nan 0.000 0.511 157 Q N 1.163 121.090 119.800 0.213 0.000 1.927 157 Q HA -0.244 4.096 4.340 -0.000 0.000 0.210 157 Q C 2.338 178.391 176.000 0.088 0.000 1.001 157 Q CA 2.571 58.399 55.803 0.041 0.000 0.862 157 Q CB -1.069 27.705 28.738 0.059 0.000 0.934 157 Q HN 0.465 nan 8.270 nan 0.000 0.420 158 A N 0.366 123.261 122.820 0.124 0.000 1.917 158 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 158 A C 2.296 179.905 177.584 0.042 0.000 1.182 158 A CA 1.959 54.039 52.037 0.072 0.000 0.633 158 A CB -1.372 17.673 19.000 0.075 0.000 0.819 158 A HN 0.773 nan 8.150 nan 0.000 0.448 159 H N -0.015 119.046 119.070 -0.015 0.000 2.422 159 H HA -0.083 4.473 4.556 -0.000 0.000 0.298 159 H C 1.941 177.200 175.328 -0.115 0.000 1.098 159 H CA 1.939 57.854 56.048 -0.222 0.000 1.315 159 H CB -0.119 29.290 29.762 -0.588 0.000 1.382 159 H HN 0.509 nan 8.280 nan 0.000 0.523 160 K N 0.239 120.784 120.400 0.242 0.000 2.097 160 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 160 K C 2.526 179.145 176.600 0.031 0.000 1.050 160 K CA 0.710 57.101 56.287 0.174 0.000 0.938 160 K CB 0.144 32.701 32.500 0.095 0.000 0.718 160 K HN 0.222 nan 8.250 nan 0.000 0.442 161 R N 0.697 121.190 120.500 -0.011 0.000 2.054 161 R HA -0.020 4.320 4.340 -0.000 0.000 0.223 161 R C 2.236 178.472 176.300 -0.107 0.000 1.176 161 R CA 1.005 57.075 56.100 -0.049 0.000 0.934 161 R CB -0.364 29.914 30.300 -0.037 0.000 0.828 161 R HN 0.110 nan 8.270 nan 0.000 0.441 162 L N 0.320 121.452 121.223 -0.151 0.000 2.395 162 L HA 0.124 4.464 4.340 -0.000 0.000 0.218 162 L C 1.470 178.122 176.870 -0.363 0.000 1.130 162 L CA 0.598 55.307 54.840 -0.217 0.000 0.826 162 L CB -0.465 41.476 42.059 -0.198 0.000 0.941 162 L HN 0.727 nan 8.230 nan 0.000 0.451 163 G N 0.653 109.144 108.800 -0.516 0.000 2.498 163 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.245 163 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.245 163 G C -0.015 174.087 174.900 -1.329 0.000 1.204 163 G CA 0.164 44.765 45.100 -0.831 0.000 0.933 163 G HN 0.295 nan 8.290 nan 0.000 0.574 164 N N 1.613 119.623 118.700 -1.150 0.000 2.509 164 N HA 0.215 4.955 4.740 -0.000 0.000 0.239 164 N C 0.807 175.450 175.510 -1.445 0.000 1.215 164 N CA 0.046 52.157 53.050 -1.565 0.000 0.882 164 N CB 0.162 38.105 38.487 -0.907 0.000 1.189 164 N HN 0.340 nan 8.380 nan 0.000 0.490 165 R N 0.090 120.014 120.500 -0.960 0.000 4.496 165 R HA 0.043 4.383 4.340 -0.000 0.000 0.211 165 R C 0.397 176.462 176.300 -0.391 0.000 1.738 165 R CA -0.206 55.565 56.100 -0.548 0.000 1.528 165 R CB -0.773 29.329 30.300 -0.330 0.000 1.414 165 R HN 0.518 nan 8.270 nan 0.000 0.812 166 W N 1.050 122.296 121.300 -0.090 0.000 2.290 166 W HA -0.372 4.288 4.660 -0.000 0.000 0.328 166 W C 2.306 178.818 176.519 -0.012 0.000 1.272 166 W CA 1.201 58.522 57.345 -0.040 0.000 1.262 166 W CB -0.531 28.917 29.460 -0.019 0.000 1.151 166 W HN 0.411 nan 8.180 nan 0.000 0.473 167 A N 0.324 123.262 122.820 0.195 0.000 1.927 167 A HA -0.343 3.977 4.320 -0.000 0.000 0.220 167 A C 1.823 179.448 177.584 0.067 0.000 1.185 167 A CA 2.438 54.544 52.037 0.114 0.000 0.639 167 A CB -0.939 18.105 19.000 0.073 0.000 0.820 167 A HN 0.367 nan 8.150 nan 0.000 0.451 168 E N 0.049 120.260 120.200 0.018 0.000 2.028 168 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 168 E C 1.748 178.364 176.600 0.027 0.000 0.988 168 E CA 1.362 57.762 56.400 -0.001 0.000 0.799 168 E CB -0.421 29.247 29.700 -0.052 0.000 0.755 168 E HN 0.622 nan 8.360 nan 0.000 0.447 169 I N 0.655 121.249 120.570 0.040 0.000 2.194 169 I HA -0.329 3.841 4.170 -0.000 0.000 0.246 169 I C 2.276 178.469 176.117 0.126 0.000 1.093 169 I CA 1.257 62.613 61.300 0.092 0.000 1.355 169 I CB -0.436 37.659 38.000 0.157 0.000 1.046 169 I HN 0.178 nan 8.210 nan 0.000 0.413 170 A N 0.267 123.170 122.820 0.139 0.000 2.125 170 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 170 A C 2.191 179.820 177.584 0.076 0.000 1.156 170 A CA 1.173 53.284 52.037 0.123 0.000 0.671 170 A CB -0.335 18.736 19.000 0.119 0.000 0.794 170 A HN 0.239 nan 8.150 nan 0.000 0.459 171 K N -0.241 120.195 120.400 0.060 0.000 2.209 171 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 171 K C 0.961 177.584 176.600 0.038 0.000 1.048 171 K CA 0.946 57.255 56.287 0.038 0.000 0.940 171 K CB -0.323 32.193 32.500 0.026 0.000 0.729 171 K HN 0.593 nan 8.250 nan 0.000 0.451 172 L N 0.962 122.218 121.223 0.054 0.000 2.791 172 L HA 0.174 4.513 4.340 -0.000 0.000 0.239 172 L C -0.074 176.834 176.870 0.062 0.000 1.203 172 L CA -0.217 54.655 54.840 0.054 0.000 1.002 172 L CB 0.234 42.331 42.059 0.063 0.000 1.295 172 L HN -0.115 nan 8.230 nan 0.000 0.504 173 L N 0.709 121.967 121.223 0.058 0.000 2.427 173 L HA 0.355 4.694 4.340 -0.000 0.000 0.264 173 L C -1.445 175.427 176.870 0.003 0.000 0.989 173 L CA -1.244 53.622 54.840 0.044 0.000 0.865 173 L CB 1.528 43.639 42.059 0.087 0.000 1.209 173 L HN -0.152 nan 8.230 nan 0.000 0.430 174 P HA -0.197 nan 4.420 nan 0.000 0.226 174 P C 0.839 178.109 177.300 -0.049 0.000 1.154 174 P CA 1.524 64.605 63.100 -0.032 0.000 0.901 174 P CB 0.443 32.117 31.700 -0.042 0.000 0.788 175 G N -2.803 105.951 108.800 -0.076 0.000 5.077 175 G HA2 0.161 4.121 3.960 -0.000 0.000 0.230 175 G HA3 0.161 4.121 3.960 -0.000 0.000 0.230 175 G C -0.376 174.462 174.900 -0.102 0.000 0.924 175 G CA -0.322 44.723 45.100 -0.091 0.000 0.770 175 G HN -0.057 nan 8.290 nan 0.000 0.512 176 R N 1.096 121.564 120.500 -0.055 0.000 2.534 176 R HA 0.546 4.886 4.340 -0.000 0.000 0.301 176 R C 0.189 176.520 176.300 0.051 0.000 0.961 176 R CA -0.636 55.462 56.100 -0.003 0.000 0.871 176 R CB 1.050 31.385 30.300 0.059 0.000 1.170 176 R HN 0.336 nan 8.270 nan 0.000 0.446 177 T N -2.041 112.548 114.554 0.058 0.000 2.882 177 T HA 0.046 4.396 4.350 -0.000 0.000 0.287 177 T C 1.171 175.931 174.700 0.099 0.000 1.014 177 T CA -0.581 61.551 62.100 0.054 0.000 1.049 177 T CB 0.896 69.783 68.868 0.033 0.000 1.001 177 T HN 0.590 nan 8.240 nan 0.000 0.525 178 D N 1.340 121.799 120.400 0.099 0.000 2.182 178 D HA -0.225 4.415 4.640 -0.000 0.000 0.201 178 D C 1.520 177.841 176.300 0.036 0.000 0.986 178 D CA 1.208 55.292 54.000 0.140 0.000 0.847 178 D CB -0.460 40.454 40.800 0.190 0.000 0.942 178 D HN 0.575 nan 8.370 nan 0.000 0.467 179 N N 1.281 119.989 118.700 0.014 0.000 2.084 179 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 179 N C 1.891 177.381 175.510 -0.034 0.000 1.030 179 N CA 2.282 55.306 53.050 -0.044 0.000 0.849 179 N CB -0.369 38.115 38.487 -0.005 0.000 1.012 179 N HN 0.257 nan 8.380 nan 0.000 0.423 180 A N 0.945 123.808 122.820 0.072 0.000 1.841 180 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 180 A C 2.354 180.002 177.584 0.106 0.000 1.199 180 A CA 1.588 53.725 52.037 0.166 0.000 0.621 180 A CB -1.058 18.127 19.000 0.309 0.000 0.835 180 A HN 0.370 nan 8.150 nan 0.000 0.445 181 I N -0.338 120.325 120.570 0.156 0.000 2.118 181 I HA -0.342 3.828 4.170 -0.000 0.000 0.241 181 I C 2.643 178.660 176.117 -0.166 0.000 1.070 181 I CA 2.079 63.429 61.300 0.084 0.000 1.327 181 I CB -0.420 37.732 38.000 0.254 0.000 1.034 181 I HN 0.391 nan 8.210 nan 0.000 0.405 182 K N 0.984 121.093 120.400 -0.485 0.000 2.044 182 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 182 K C 1.929 178.151 176.600 -0.630 0.000 1.049 182 K CA 1.905 57.419 56.287 -1.289 0.000 0.927 182 K CB -0.205 31.398 32.500 -1.495 0.000 0.713 182 K HN 0.296 nan 8.250 nan 0.000 0.443 183 N N 0.426 118.933 118.700 -0.323 0.000 2.039 183 N HA -0.177 4.563 4.740 -0.000 0.000 0.193 183 N C 1.768 177.194 175.510 -0.141 0.000 1.044 183 N CA 1.360 54.306 53.050 -0.174 0.000 0.847 183 N CB -0.879 37.558 38.487 -0.083 0.000 1.030 183 N HN 0.336 nan 8.380 nan 0.000 0.422 184 H N 0.716 119.610 119.070 -0.293 0.000 2.260 184 H HA -0.227 4.329 4.556 -0.000 0.000 0.288 184 H C 1.999 177.155 175.328 -0.286 0.000 1.094 184 H CA 2.566 58.342 56.048 -0.453 0.000 1.197 184 H CB -0.689 28.514 29.762 -0.932 0.000 1.346 184 H HN 0.421 nan 8.280 nan 0.000 0.486 185 W N 1.840 122.924 121.300 -0.360 0.000 2.311 185 W HA -0.280 4.380 4.660 -0.000 0.000 0.326 185 W C 2.110 178.477 176.519 -0.254 0.000 1.239 185 W CA 2.075 59.249 57.345 -0.286 0.000 1.258 185 W CB -1.136 28.276 29.460 -0.081 0.000 1.165 185 W HN 0.414 nan 8.180 nan 0.000 0.466 186 N N -0.427 118.386 118.700 0.187 0.000 2.122 186 N HA -0.260 4.480 4.740 -0.000 0.000 0.199 186 N C 1.794 177.265 175.510 -0.065 0.000 1.007 186 N CA 2.531 55.644 53.050 0.105 0.000 0.892 186 N CB -0.614 37.879 38.487 0.010 0.000 1.050 186 N HN 0.025 nan 8.380 nan 0.000 0.468 187 S N -1.611 113.996 115.700 -0.156 0.000 2.514 187 S HA 0.095 4.565 4.470 -0.000 0.000 0.223 187 S C 1.730 176.165 174.600 -0.274 0.000 1.046 187 S CA 0.029 58.122 58.200 -0.178 0.000 0.914 187 S CB 0.431 63.551 63.200 -0.134 0.000 0.807 187 S HN 0.282 nan 8.310 nan 0.000 0.497 188 T N 2.135 116.448 114.554 -0.402 0.000 2.623 188 T HA 0.102 4.452 4.350 -0.000 0.000 0.254 188 T C 0.842 175.209 174.700 -0.554 0.000 1.075 188 T CA 1.006 62.801 62.100 -0.508 0.000 1.177 188 T CB -0.239 68.133 68.868 -0.826 0.000 0.869 188 T HN 0.163 nan 8.240 nan 0.000 0.403 189 M N 3.435 122.567 119.600 -0.780 0.000 3.722 189 M HA 0.185 4.665 4.480 -0.000 0.000 0.183 189 M C 0.534 176.337 176.300 -0.829 0.000 1.485 189 M CA -0.090 54.615 55.300 -0.991 0.000 1.685 189 M CB -1.155 30.406 32.600 -1.732 0.000 1.198 189 M HN 0.237 nan 8.290 nan 0.000 0.494 190 R N 0.000 120.203 120.500 -0.495 0.000 2.786 190 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 190 R CA 0.000 55.919 56.100 -0.301 0.000 0.921 190 R CB 0.000 30.162 30.300 -0.229 0.000 0.687 190 R HN 0.000 nan 8.270 nan 0.000 0.535