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 3l2r_1_B DATA FIRST_RESID 116 DATA SEQUENCE DRPQKPFDKF FIDYIGPLPP SQGYLYVLVV VDGMTGFTWL YPTKAPSTSA DATA SEQUENCE TVKSLNVLTS IAIPKVIHSD QGAAFTSSTF AEWAKERGIH LEFSTPYHPQ DATA SEQUENCE SSGKVERKNS DIKRLLTKLL VGRPTKWYDL LPVVQLALNN TYSPVLKYTP DATA SEQUENCE HQLLFGIDSN TPF 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 116 D HA 0.000 nan 4.640 nan 0.000 0.175 116 D C 0.000 176.303 176.300 0.005 0.000 2.045 116 D CA 0.000 54.002 54.000 0.004 0.000 0.868 116 D CB 0.000 40.801 40.800 0.001 0.000 0.688 117 R N 3.353 123.855 120.500 0.003 0.000 2.584 117 R HA 0.217 4.556 4.340 -0.003 0.000 0.315 117 R C -2.143 174.161 176.300 0.008 0.000 0.863 117 R CA -0.039 56.063 56.100 0.004 0.000 1.139 117 R CB -1.917 28.383 30.300 0.001 0.000 0.880 117 R HN 0.101 nan 8.270 nan 0.000 0.413 118 P HA 0.082 nan 4.420 nan 0.000 0.269 118 P C -0.829 176.479 177.300 0.013 0.000 1.209 118 P CA -0.313 62.795 63.100 0.013 0.000 0.776 118 P CB 0.604 32.311 31.700 0.013 0.000 0.876 119 Q N 1.637 121.448 119.800 0.018 0.000 2.286 119 Q HA 0.238 4.576 4.340 -0.003 0.000 0.290 119 Q C 0.146 176.153 176.000 0.012 0.000 1.049 119 Q CA 0.653 56.469 55.803 0.022 0.000 0.923 119 Q CB 0.161 28.919 28.738 0.033 0.000 1.183 119 Q HN 0.194 nan 8.270 nan 0.000 0.383 120 K N 2.448 122.852 120.400 0.008 0.000 2.444 120 K HA 0.562 4.881 4.320 -0.003 0.000 0.252 120 K C -2.655 173.916 176.600 -0.048 0.000 0.993 120 K CA -2.434 53.843 56.287 -0.016 0.000 0.847 120 K CB 1.368 33.869 32.500 0.002 0.000 1.340 120 K HN 0.297 nan 8.250 nan 0.000 0.446 121 P HA 0.126 nan 4.420 nan 0.000 0.267 121 P C -0.404 176.717 177.300 -0.299 0.000 1.200 121 P CA 0.255 63.121 63.100 -0.388 0.000 0.772 121 P CB 0.052 31.295 31.700 -0.761 0.000 0.855 122 F N -1.408 118.622 119.950 0.134 0.000 2.748 122 F HA -0.274 4.251 4.527 -0.003 0.000 0.370 122 F C 1.242 176.930 175.800 -0.187 0.000 0.620 122 F CA 0.389 58.330 58.000 -0.099 0.000 1.233 122 F CB -1.848 37.084 39.000 -0.114 0.000 1.708 122 F HN 0.278 nan 8.300 nan 0.000 0.298 123 D N 0.666 121.094 120.400 0.048 0.000 2.144 123 D HA -0.011 4.628 4.640 -0.003 0.000 0.200 123 D C 0.890 177.159 176.300 -0.051 0.000 0.978 123 D CA 1.711 55.710 54.000 -0.001 0.000 0.833 123 D CB 0.123 40.935 40.800 0.020 0.000 0.961 123 D HN 0.394 nan 8.370 nan 0.000 0.470 124 K N -0.498 119.894 120.400 -0.014 0.000 2.571 124 K HA 0.182 4.500 4.320 -0.003 0.000 0.252 124 K C -1.833 174.860 176.600 0.155 0.000 0.956 124 K CA -0.513 55.724 56.287 -0.084 0.000 0.822 124 K CB 1.047 33.447 32.500 -0.167 0.000 1.286 124 K HN -0.309 nan 8.250 nan 0.000 0.439 125 F N 4.193 124.057 119.950 -0.143 0.000 2.426 125 F HA 0.458 4.984 4.527 -0.003 0.000 0.348 125 F C -0.402 175.312 175.800 -0.143 0.000 1.124 125 F CA -1.174 56.820 58.000 -0.010 0.000 1.008 125 F CB 0.729 39.759 39.000 0.051 0.000 1.139 125 F HN 0.320 nan 8.300 nan 0.000 0.452 126 F N 4.904 124.988 119.950 0.222 0.000 2.411 126 F HA 0.515 5.041 4.527 -0.003 0.000 0.350 126 F C 0.548 176.379 175.800 0.051 0.000 1.114 126 F CA -0.783 57.293 58.000 0.125 0.000 1.135 126 F CB 0.890 39.938 39.000 0.081 0.000 1.120 126 F HN 0.283 nan 8.300 nan 0.000 0.495 127 I N -0.118 120.502 120.570 0.084 0.000 2.603 127 I HA 0.836 5.004 4.170 -0.003 0.000 0.300 127 I C -1.345 174.670 176.117 -0.171 0.000 1.017 127 I CA -0.615 60.639 61.300 -0.076 0.000 1.098 127 I CB 2.237 40.121 38.000 -0.193 0.000 1.279 127 I HN 0.404 nan 8.210 nan 0.000 0.437 128 D N 2.506 122.845 120.400 -0.101 0.000 2.622 128 D HA 0.437 5.075 4.640 -0.003 0.000 0.255 128 D C -2.008 174.296 176.300 0.006 0.000 1.246 128 D CA -0.398 53.611 54.000 0.015 0.000 0.795 128 D CB 1.831 42.677 40.800 0.076 0.000 1.369 128 D HN 0.558 nan 8.370 nan 0.000 0.425 129 Y N 0.549 120.988 120.300 0.232 0.000 2.360 129 Y HA 0.573 5.121 4.550 -0.002 0.000 0.337 129 Y C 0.068 176.061 175.900 0.156 0.000 1.039 129 Y CA -0.664 57.554 58.100 0.197 0.000 1.109 129 Y CB 1.492 40.051 38.460 0.166 0.000 1.201 129 Y HN 0.193 nan 8.280 nan 0.000 0.458 130 I N 3.206 123.968 120.570 0.320 0.000 2.354 130 I HA 0.714 4.882 4.170 -0.003 0.000 0.292 130 I C 0.307 176.530 176.117 0.177 0.000 0.989 130 I CA 0.098 61.498 61.300 0.167 0.000 1.188 130 I CB 1.252 39.264 38.000 0.020 0.000 1.342 130 I HN 0.792 nan 8.210 nan 0.000 0.457 131 G N 6.341 115.189 108.800 0.081 0.000 2.368 131 G HA2 0.192 4.151 3.960 -0.003 0.000 0.302 131 G HA3 0.192 4.151 3.960 -0.003 0.000 0.302 131 G C -3.274 171.558 174.900 -0.113 0.000 1.329 131 G CA -0.951 44.040 45.100 -0.182 0.000 0.935 131 G HN 0.349 nan 8.290 nan 0.000 0.590 132 P HA 0.619 nan 4.420 nan 0.000 0.279 132 P C -0.198 176.876 177.300 -0.378 0.000 1.239 132 P CA -0.406 62.235 63.100 -0.766 0.000 0.789 132 P CB 0.942 32.353 31.700 -0.482 0.000 0.933 133 L N 3.332 124.349 121.223 -0.343 0.000 2.332 133 L HA 0.540 4.878 4.340 -0.003 0.000 0.269 133 L C -2.184 174.703 176.870 0.029 0.000 1.016 133 L CA -2.740 51.983 54.840 -0.194 0.000 0.809 133 L CB 0.772 42.570 42.059 -0.435 0.000 1.280 133 L HN 0.162 nan 8.230 nan 0.000 0.447 134 P HA 0.074 nan 4.420 nan 0.000 0.265 134 P C -2.518 174.993 177.300 0.352 0.000 1.187 134 P CA -0.764 62.447 63.100 0.186 0.000 0.766 134 P CB -0.312 31.494 31.700 0.175 0.000 0.820 135 P HA 0.056 nan 4.420 nan 0.000 0.266 135 P C -0.343 176.991 177.300 0.058 0.000 1.215 135 P CA 0.492 63.687 63.100 0.158 0.000 0.763 135 P CB 0.367 32.105 31.700 0.064 0.000 0.806 136 S N 3.422 119.059 115.700 -0.105 0.000 2.498 136 S HA 0.146 4.615 4.470 -0.003 0.000 0.317 136 S C -0.051 174.374 174.600 -0.292 0.000 1.090 136 S CA -0.369 57.588 58.200 -0.407 0.000 1.089 136 S CB -0.019 62.460 63.200 -1.201 0.000 0.997 136 S HN 0.412 nan 8.310 nan 0.000 0.470 137 Q N 2.469 122.127 119.800 -0.236 0.000 2.434 137 Q HA -0.213 4.125 4.340 -0.003 0.000 0.299 137 Q C 0.870 176.762 176.000 -0.179 0.000 1.286 137 Q CA 1.025 56.685 55.803 -0.238 0.000 0.872 137 Q CB -2.337 26.107 28.738 -0.489 0.000 1.193 137 Q HN 1.623 nan 8.270 nan 0.000 0.466 138 G N -0.999 107.715 108.800 -0.144 0.000 2.258 138 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.274 138 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.274 138 G C -0.213 174.554 174.900 -0.221 0.000 1.021 138 G CA 0.962 45.964 45.100 -0.163 0.000 0.798 138 G HN 0.460 nan 8.290 nan 0.000 0.507 139 Y N -1.976 118.310 120.300 -0.023 0.000 2.534 139 Y HA 0.692 5.242 4.550 -0.001 0.000 0.329 139 Y C 1.383 177.451 175.900 0.280 0.000 1.154 139 Y CA -0.835 57.347 58.100 0.137 0.000 1.192 139 Y CB 1.539 40.102 38.460 0.172 0.000 1.275 139 Y HN -0.072 nan 8.280 nan 0.000 0.491 140 L N -0.468 121.086 121.223 0.551 0.000 3.154 140 L HA 0.281 4.619 4.340 -0.003 0.000 0.280 140 L C -1.093 175.785 176.870 0.014 0.000 1.134 140 L CA -0.050 54.965 54.840 0.292 0.000 1.037 140 L CB 0.597 42.699 42.059 0.071 0.000 1.571 140 L HN 0.515 nan 8.230 nan 0.000 0.576 141 Y N -0.770 119.747 120.300 0.361 0.000 2.602 141 Y HA 0.631 5.179 4.550 -0.003 0.000 0.342 141 Y C -0.339 175.758 175.900 0.328 0.000 1.029 141 Y CA -1.101 57.150 58.100 0.251 0.000 1.080 141 Y CB 2.212 40.779 38.460 0.177 0.000 1.284 141 Y HN -0.476 nan 8.280 nan 0.000 0.485 142 V N 3.177 123.338 119.914 0.412 0.000 2.409 142 V HA 0.244 4.362 4.120 -0.003 0.000 0.290 142 V C -0.829 175.431 176.094 0.277 0.000 1.017 142 V CA -0.733 61.742 62.300 0.293 0.000 0.841 142 V CB 1.418 33.279 31.823 0.063 0.000 1.003 142 V HN 0.519 nan 8.190 nan 0.000 0.426 143 L N 6.794 128.140 121.223 0.204 0.000 2.410 143 L HA 0.450 4.789 4.340 -0.003 0.000 0.273 143 L C -0.247 176.633 176.870 0.017 0.000 1.152 143 L CA 0.736 55.487 54.840 -0.148 0.000 0.855 143 L CB 1.177 43.147 42.059 -0.148 0.000 1.129 143 L HN 0.436 nan 8.230 nan 0.000 0.463 144 V N 6.374 126.267 119.914 -0.036 0.000 2.378 144 V HA 0.434 4.553 4.120 -0.003 0.000 0.288 144 V C -0.514 175.613 176.094 0.056 0.000 1.016 144 V CA -0.589 61.723 62.300 0.019 0.000 0.840 144 V CB 1.739 33.564 31.823 0.003 0.000 0.994 144 V HN 0.556 nan 8.190 nan 0.000 0.431 145 V N 6.049 126.043 119.914 0.133 0.000 2.417 145 V HA 0.590 4.708 4.120 -0.003 0.000 0.291 145 V C -0.311 175.902 176.094 0.198 0.000 1.024 145 V CA -0.604 61.792 62.300 0.160 0.000 0.861 145 V CB 1.921 33.839 31.823 0.159 0.000 0.985 145 V HN 0.562 nan 8.190 nan 0.000 0.436 146 V N 3.068 123.087 119.914 0.176 0.000 2.531 146 V HA 0.367 4.486 4.120 -0.003 0.000 0.301 146 V C -0.455 175.799 176.094 0.267 0.000 1.034 146 V CA -0.716 61.686 62.300 0.170 0.000 0.865 146 V CB 2.055 33.938 31.823 0.100 0.000 0.995 146 V HN 0.962 nan 8.190 nan 0.000 0.424 147 D N 3.452 124.008 120.400 0.260 0.000 2.343 147 D HA 0.338 4.977 4.640 -0.003 0.000 0.255 147 D C 1.383 177.878 176.300 0.325 0.000 1.187 147 D CA 0.699 54.920 54.000 0.367 0.000 0.875 147 D CB 1.777 42.786 40.800 0.349 0.000 1.136 147 D HN 0.620 nan 8.370 nan 0.000 0.469 148 G N 3.771 112.836 108.800 0.442 0.000 2.450 148 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.220 148 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.220 148 G C 1.225 176.251 174.900 0.210 0.000 1.130 148 G CA 0.433 45.801 45.100 0.446 0.000 0.760 148 G HN 0.527 nan 8.290 nan 0.000 0.557 149 M N 1.305 120.995 119.600 0.150 0.000 2.299 149 M HA -0.004 4.474 4.480 -0.003 0.000 0.264 149 M C 2.644 178.968 176.300 0.040 0.000 1.095 149 M CA 2.089 57.431 55.300 0.071 0.000 1.165 149 M CB -0.669 31.950 32.600 0.031 0.000 1.349 149 M HN 0.342 nan 8.290 nan 0.000 0.446 150 T N -3.250 111.320 114.554 0.028 0.000 3.044 150 T HA 0.264 4.613 4.350 -0.003 0.000 0.255 150 T C 1.477 176.193 174.700 0.027 0.000 1.073 150 T CA 1.063 63.166 62.100 0.006 0.000 1.125 150 T CB -0.093 68.744 68.868 -0.051 0.000 0.908 150 T HN 0.600 nan 8.240 nan 0.000 0.480 151 G N 0.864 109.687 108.800 0.039 0.000 2.176 151 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.253 151 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.253 151 G C -0.068 174.794 174.900 -0.063 0.000 0.979 151 G CA -0.042 45.053 45.100 -0.009 0.000 0.641 151 G HN 0.632 nan 8.290 nan 0.000 0.530 152 F N 1.996 121.817 119.950 -0.215 0.000 2.553 152 F HA 0.502 5.027 4.527 -0.003 0.000 0.356 152 F C 0.721 176.227 175.800 -0.489 0.000 1.142 152 F CA 1.387 59.133 58.000 -0.423 0.000 1.322 152 F CB 0.970 39.612 39.000 -0.597 0.000 1.126 152 F HN 0.013 nan 8.300 nan 0.000 0.599 153 T N 5.464 119.519 114.554 -0.832 0.000 2.928 153 T HA 0.237 4.585 4.350 -0.003 0.000 0.296 153 T C -1.220 173.151 174.700 -0.547 0.000 1.000 153 T CA -0.471 61.347 62.100 -0.470 0.000 0.989 153 T CB 0.653 69.282 68.868 -0.399 0.000 1.005 153 T HN 0.433 nan 8.240 nan 0.000 0.442 154 W N 3.771 125.004 121.300 -0.112 0.000 2.606 154 W HA 0.625 5.283 4.660 -0.003 0.000 0.332 154 W C -0.905 175.419 176.519 -0.324 0.000 1.052 154 W CA -0.979 56.248 57.345 -0.197 0.000 1.223 154 W CB 1.366 30.786 29.460 -0.067 0.000 1.383 154 W HN 0.326 nan 8.180 nan 0.000 0.524 155 L N 3.571 124.610 121.223 -0.306 0.000 2.349 155 L HA 0.437 4.775 4.340 -0.003 0.000 0.278 155 L C -1.306 175.268 176.870 -0.495 0.000 0.996 155 L CA -1.013 53.662 54.840 -0.276 0.000 0.825 155 L CB 1.041 43.000 42.059 -0.167 0.000 1.243 155 L HN 0.275 nan 8.230 nan 0.000 0.412 156 Y N 3.311 123.667 120.300 0.093 0.000 2.376 156 Y HA 0.442 4.990 4.550 -0.003 0.000 0.340 156 Y C -2.235 173.745 175.900 0.134 0.000 0.965 156 Y CA -2.709 55.445 58.100 0.091 0.000 1.078 156 Y CB 1.788 40.308 38.460 0.100 0.000 1.193 156 Y HN 0.355 nan 8.280 nan 0.000 0.452 157 P HA 0.156 nan 4.420 nan 0.000 0.287 157 P C -0.455 177.060 177.300 0.358 0.000 1.281 157 P CA -0.175 63.069 63.100 0.240 0.000 0.781 157 P CB 1.427 33.057 31.700 -0.116 0.000 0.903 158 T N -0.277 114.628 114.554 0.585 0.000 2.930 158 T HA 0.408 4.756 4.350 -0.003 0.000 0.290 158 T C 0.850 175.923 174.700 0.623 0.000 1.052 158 T CA -0.811 61.647 62.100 0.596 0.000 1.017 158 T CB 1.907 71.047 68.868 0.453 0.000 1.137 158 T HN 0.170 nan 8.240 nan 0.000 0.511 159 K N 0.052 120.679 120.400 0.378 0.000 2.361 159 K HA 0.509 4.827 4.320 -0.003 0.000 0.196 159 K C 0.587 177.311 176.600 0.206 0.000 1.039 159 K CA 0.254 56.681 56.287 0.234 0.000 1.001 159 K CB 0.412 32.930 32.500 0.031 0.000 0.795 159 K HN 0.769 nan 8.250 nan 0.000 0.495 160 A N 1.315 124.151 122.820 0.027 0.000 2.604 160 A HA 0.374 4.692 4.320 -0.003 0.000 0.295 160 A C -2.814 174.298 177.584 -0.788 0.000 1.067 160 A CA -1.188 50.639 52.037 -0.351 0.000 0.683 160 A CB 1.159 20.029 19.000 -0.216 0.000 1.281 160 A HN -0.170 nan 8.150 nan 0.000 0.407 161 P HA 0.203 nan 4.420 nan 0.000 0.220 161 P C -0.243 176.553 177.300 -0.839 0.000 1.806 161 P CA 0.252 62.428 63.100 -1.539 0.000 0.976 161 P CB -0.315 30.532 31.700 -1.422 0.000 1.952 162 S N -1.326 114.054 115.700 -0.532 0.000 2.568 162 S HA 0.391 4.860 4.470 -0.003 0.000 0.302 162 S C 1.248 175.708 174.600 -0.233 0.000 1.082 162 S CA -0.391 57.612 58.200 -0.328 0.000 1.009 162 S CB 0.885 63.950 63.200 -0.226 0.000 1.069 162 S HN 0.010 nan 8.310 nan 0.000 0.500 163 T N 2.164 116.594 114.554 -0.206 0.000 2.624 163 T HA -0.210 4.139 4.350 -0.003 0.000 0.268 163 T C 2.175 176.829 174.700 -0.078 0.000 1.041 163 T CA 2.400 64.418 62.100 -0.137 0.000 1.159 163 T CB -0.821 68.018 68.868 -0.048 0.000 0.863 163 T HN 0.865 nan 8.240 nan 0.000 0.434 164 S N 1.567 117.231 115.700 -0.061 0.000 2.356 164 S HA -0.087 4.381 4.470 -0.003 0.000 0.223 164 S C 2.434 177.019 174.600 -0.025 0.000 1.032 164 S CA 1.468 59.648 58.200 -0.034 0.000 1.005 164 S CB -0.641 62.546 63.200 -0.021 0.000 0.867 164 S HN 0.518 nan 8.310 nan 0.000 0.449 165 A N 0.852 123.661 122.820 -0.018 0.000 1.940 165 A HA -0.063 4.256 4.320 -0.003 0.000 0.219 165 A C 2.448 180.070 177.584 0.064 0.000 1.176 165 A CA 2.336 54.401 52.037 0.045 0.000 0.631 165 A CB -1.713 17.321 19.000 0.058 0.000 0.814 165 A HN 0.636 nan 8.150 nan 0.000 0.446 166 T N -0.659 113.914 114.554 0.032 0.000 2.777 166 T HA -0.088 4.260 4.350 -0.003 0.000 0.266 166 T C 1.867 176.483 174.700 -0.141 0.000 1.040 166 T CA 1.509 63.602 62.100 -0.012 0.000 1.141 166 T CB -0.322 68.479 68.868 -0.112 0.000 0.868 166 T HN 0.157 nan 8.240 nan 0.000 0.444 167 V N 1.562 121.364 119.914 -0.186 0.000 2.358 167 V HA -0.117 4.002 4.120 -0.003 0.000 0.246 167 V C 3.010 178.998 176.094 -0.177 0.000 1.047 167 V CA 2.167 64.246 62.300 -0.368 0.000 1.035 167 V CB -1.000 30.624 31.823 -0.330 0.000 0.658 167 V HN 0.603 nan 8.190 nan 0.000 0.452 168 K N -0.209 120.150 120.400 -0.068 0.000 2.026 168 K HA -0.244 4.074 4.320 -0.003 0.000 0.208 168 K C 2.296 178.860 176.600 -0.060 0.000 1.048 168 K CA 2.147 58.426 56.287 -0.013 0.000 0.929 168 K CB -1.309 31.211 32.500 0.033 0.000 0.713 168 K HN 0.514 nan 8.250 nan 0.000 0.439 169 S N 0.813 116.456 115.700 -0.095 0.000 2.353 169 S HA -0.045 4.423 4.470 -0.003 0.000 0.222 169 S C 2.070 176.414 174.600 -0.427 0.000 1.035 169 S CA 1.450 59.485 58.200 -0.275 0.000 1.025 169 S CB -0.286 62.817 63.200 -0.162 0.000 0.902 169 S HN 0.432 nan 8.310 nan 0.000 0.440 170 L N 1.615 122.689 121.223 -0.249 0.000 2.201 170 L HA -0.066 4.273 4.340 -0.003 0.000 0.212 170 L C 2.034 178.939 176.870 0.058 0.000 1.105 170 L CA 0.608 55.369 54.840 -0.131 0.000 0.775 170 L CB -0.626 41.361 42.059 -0.120 0.000 0.913 170 L HN 0.257 nan 8.230 nan 0.000 0.440 171 N N -0.187 118.561 118.700 0.079 0.000 2.205 171 N HA -0.150 4.588 4.740 -0.003 0.000 0.186 171 N C 1.814 177.349 175.510 0.042 0.000 1.015 171 N CA 1.063 54.208 53.050 0.158 0.000 0.862 171 N CB -0.214 38.361 38.487 0.148 0.000 0.986 171 N HN 0.121 nan 8.380 nan 0.000 0.429 172 V N 0.737 120.609 119.914 -0.070 0.000 2.323 172 V HA -0.128 3.990 4.120 -0.003 0.000 0.244 172 V C 2.266 178.329 176.094 -0.051 0.000 1.041 172 V CA 0.891 63.155 62.300 -0.061 0.000 1.025 172 V CB -0.445 31.319 31.823 -0.099 0.000 0.656 172 V HN 0.193 nan 8.190 nan 0.000 0.451 173 L N 1.089 122.220 121.223 -0.154 0.000 2.056 173 L HA -0.120 4.219 4.340 -0.003 0.000 0.207 173 L C 2.468 179.308 176.870 -0.050 0.000 1.078 173 L CA 2.674 57.448 54.840 -0.110 0.000 0.749 173 L CB -0.969 40.978 42.059 -0.187 0.000 0.901 173 L HN 0.559 nan 8.230 nan 0.000 0.433 174 T N -3.373 111.191 114.554 0.016 0.000 3.215 174 T HA -0.008 4.341 4.350 -0.003 0.000 0.254 174 T C 1.440 176.123 174.700 -0.028 0.000 1.149 174 T CA 0.645 62.750 62.100 0.009 0.000 1.042 174 T CB -0.777 68.130 68.868 0.065 0.000 0.966 174 T HN 0.500 nan 8.240 nan 0.000 0.534 175 S N 0.351 116.046 115.700 -0.009 0.000 2.572 175 S HA 0.292 4.761 4.470 -0.003 0.000 0.228 175 S C 1.288 175.883 174.600 -0.008 0.000 0.963 175 S CA -0.317 57.877 58.200 -0.011 0.000 0.939 175 S CB -0.508 62.701 63.200 0.014 0.000 0.804 175 S HN 0.672 nan 8.310 nan 0.000 0.480 176 I N -1.385 119.174 120.570 -0.017 0.000 4.530 176 I HA 0.736 4.905 4.170 -0.003 0.000 0.318 176 I C -0.009 176.062 176.117 -0.078 0.000 1.257 176 I CA 0.105 61.405 61.300 -0.000 0.000 1.301 176 I CB 1.049 39.101 38.000 0.086 0.000 1.297 176 I HN 0.258 nan 8.210 nan 0.000 0.451 177 A N 1.064 123.801 122.820 -0.138 0.000 2.555 177 A HA 0.702 5.021 4.320 -0.003 0.000 0.297 177 A C -1.394 176.018 177.584 -0.287 0.000 1.060 177 A CA -0.371 51.454 52.037 -0.353 0.000 0.710 177 A CB 0.646 19.313 19.000 -0.555 0.000 1.282 177 A HN 0.195 nan 8.150 nan 0.000 0.399 178 I N 3.628 123.963 120.570 -0.392 0.000 2.354 178 I HA 0.410 4.579 4.170 -0.003 0.000 0.292 178 I C -1.995 173.844 176.117 -0.464 0.000 0.989 178 I CA -2.003 59.092 61.300 -0.341 0.000 1.188 178 I CB 2.008 39.836 38.000 -0.288 0.000 1.342 178 I HN 0.466 nan 8.210 nan 0.000 0.457 179 P HA 0.201 nan 4.420 nan 0.000 0.274 179 P C -0.180 176.895 177.300 -0.374 0.000 1.231 179 P CA -0.467 62.179 63.100 -0.756 0.000 0.790 179 P CB 1.374 32.344 31.700 -1.216 0.000 0.951 180 K N 0.095 120.344 120.400 -0.252 0.000 2.148 180 K HA 0.076 4.395 4.320 -0.003 0.000 0.204 180 K C 0.334 176.857 176.600 -0.128 0.000 1.050 180 K CA 0.972 57.165 56.287 -0.157 0.000 0.942 180 K CB 0.063 32.504 32.500 -0.098 0.000 0.724 180 K HN 0.246 nan 8.250 nan 0.000 0.446 181 V N 1.609 121.430 119.914 -0.155 0.000 2.686 181 V HA 0.307 4.425 4.120 -0.003 0.000 0.306 181 V C -0.836 175.161 176.094 -0.161 0.000 1.065 181 V CA -0.777 61.452 62.300 -0.118 0.000 0.894 181 V CB 2.038 33.818 31.823 -0.073 0.000 1.004 181 V HN 0.053 nan 8.190 nan 0.000 0.424 182 I N 4.005 124.493 120.570 -0.136 0.000 2.336 182 I HA 0.435 4.604 4.170 -0.003 0.000 0.292 182 I C -0.326 175.669 176.117 -0.204 0.000 0.991 182 I CA -0.375 60.868 61.300 -0.094 0.000 1.227 182 I CB 1.188 39.218 38.000 0.051 0.000 1.366 182 I HN 0.739 nan 8.210 nan 0.000 0.466 183 H N 5.620 124.469 119.070 -0.368 0.000 2.469 183 H HA 0.702 5.256 4.556 -0.003 0.000 0.342 183 H C -0.611 174.579 175.328 -0.229 0.000 1.115 183 H CA -0.288 55.545 56.048 -0.358 0.000 1.204 183 H CB 1.307 30.786 29.762 -0.472 0.000 1.492 183 H HN 0.661 nan 8.280 nan 0.000 0.499 184 S N 2.642 118.013 115.700 -0.548 0.000 2.688 184 S HA 0.293 4.761 4.470 -0.003 0.000 0.275 184 S C -1.110 173.379 174.600 -0.185 0.000 1.175 184 S CA -0.903 57.092 58.200 -0.342 0.000 0.818 184 S CB 1.184 63.964 63.200 -0.700 0.000 1.157 184 S HN 0.778 nan 8.310 nan 0.000 0.482 185 D N -0.056 120.357 120.400 0.022 0.000 2.398 185 D HA 0.189 4.827 4.640 -0.003 0.000 0.247 185 D C 0.149 176.604 176.300 0.258 0.000 1.227 185 D CA -0.526 53.555 54.000 0.134 0.000 0.980 185 D CB 0.015 40.889 40.800 0.125 0.000 1.106 185 D HN 0.584 nan 8.370 nan 0.000 0.493 186 Q N -0.258 119.609 119.800 0.111 0.000 2.292 186 Q HA 0.208 4.547 4.340 -0.003 0.000 0.247 186 Q C 0.518 176.516 176.000 -0.003 0.000 0.911 186 Q CA -0.245 55.551 55.803 -0.011 0.000 0.948 186 Q CB -0.025 28.630 28.738 -0.138 0.000 1.093 186 Q HN 0.554 nan 8.270 nan 0.000 0.428 187 G N 0.186 109.075 108.800 0.149 0.000 2.414 187 G HA2 0.136 4.094 3.960 -0.003 0.000 0.236 187 G HA3 0.136 4.094 3.960 -0.003 0.000 0.236 187 G C 1.001 175.811 174.900 -0.149 0.000 1.293 187 G CA 0.228 45.329 45.100 0.001 0.000 0.869 187 G HN 0.373 nan 8.290 nan 0.000 0.556 188 A N 2.282 124.978 122.820 -0.206 0.000 1.978 188 A HA 0.072 4.391 4.320 -0.003 0.000 0.220 188 A C 2.731 180.156 177.584 -0.266 0.000 1.170 188 A CA 2.418 54.336 52.037 -0.200 0.000 0.636 188 A CB -0.533 18.361 19.000 -0.176 0.000 0.810 188 A HN 1.365 nan 8.150 nan 0.000 0.448 189 A N -1.245 121.285 122.820 -0.484 0.000 1.969 189 A HA 0.097 4.415 4.320 -0.003 0.000 0.218 189 A C 1.734 178.968 177.584 -0.584 0.000 1.169 189 A CA 1.459 53.134 52.037 -0.604 0.000 0.635 189 A CB -0.578 17.915 19.000 -0.846 0.000 0.810 189 A HN 0.500 nan 8.150 nan 0.000 0.445 190 F N 0.060 119.913 119.950 -0.163 0.000 2.619 190 F HA 0.057 4.583 4.527 -0.002 0.000 0.293 190 F C 2.382 178.333 175.800 0.253 0.000 1.119 190 F CA 1.249 59.176 58.000 -0.122 0.000 1.445 190 F CB -0.751 38.267 39.000 0.030 0.000 1.119 190 F HN 0.229 nan 8.300 nan 0.000 0.573 191 T N -2.459 112.180 114.554 0.140 0.000 3.107 191 T HA 0.100 4.448 4.350 -0.003 0.000 0.249 191 T C 0.952 175.673 174.700 0.035 0.000 1.096 191 T CA 0.202 62.271 62.100 -0.051 0.000 1.012 191 T CB -0.803 67.886 68.868 -0.299 0.000 0.977 191 T HN 0.143 nan 8.240 nan 0.000 0.527 192 S N 1.903 117.653 115.700 0.084 0.000 2.589 192 S HA 0.231 4.700 4.470 -0.003 0.000 0.265 192 S C 1.465 176.153 174.600 0.146 0.000 1.342 192 S CA -0.118 58.127 58.200 0.076 0.000 1.005 192 S CB 1.101 64.334 63.200 0.055 0.000 0.909 192 S HN 0.442 nan 8.310 nan 0.000 0.555 193 S N 0.058 115.819 115.700 0.102 0.000 2.528 193 S HA 0.003 4.471 4.470 -0.003 0.000 0.219 193 S C 1.494 176.167 174.600 0.122 0.000 0.985 193 S CA 0.477 58.741 58.200 0.108 0.000 0.914 193 S CB -0.923 62.317 63.200 0.067 0.000 0.776 193 S HN 0.751 nan 8.310 nan 0.000 0.526 194 T N 2.030 116.661 114.554 0.129 0.000 2.701 194 T HA 0.027 4.375 4.350 -0.003 0.000 0.263 194 T C 1.206 176.042 174.700 0.227 0.000 1.040 194 T CA 1.422 63.610 62.100 0.146 0.000 1.147 194 T CB -0.571 68.365 68.868 0.114 0.000 0.865 194 T HN 0.448 nan 8.240 nan 0.000 0.426 195 F N 2.100 122.115 119.950 0.107 0.000 2.171 195 F HA -0.006 4.519 4.527 -0.003 0.000 0.300 195 F C 2.382 178.341 175.800 0.265 0.000 1.090 195 F CA 0.778 58.873 58.000 0.159 0.000 1.293 195 F CB -0.653 38.422 39.000 0.126 0.000 1.013 195 F HN 0.136 nan 8.300 nan 0.000 0.486 196 A N 0.300 123.257 122.820 0.229 0.000 1.877 196 A HA -0.152 4.166 4.320 -0.003 0.000 0.216 196 A C 2.166 179.782 177.584 0.054 0.000 1.186 196 A CA 2.284 54.398 52.037 0.128 0.000 0.620 196 A CB -1.583 17.515 19.000 0.164 0.000 0.822 196 A HN 0.451 nan 8.150 nan 0.000 0.443 197 E N -1.536 118.712 120.200 0.081 0.000 2.153 197 E HA -0.257 4.092 4.350 -0.003 0.000 0.194 197 E C 1.804 178.427 176.600 0.038 0.000 0.988 197 E CA 1.447 57.876 56.400 0.049 0.000 0.811 197 E CB -1.224 28.511 29.700 0.058 0.000 0.746 197 E HN 0.878 nan 8.360 nan 0.000 0.466 198 W N 0.899 122.122 121.300 -0.128 0.000 2.333 198 W HA -0.100 4.559 4.660 -0.002 0.000 0.316 198 W C 2.641 179.015 176.519 -0.242 0.000 1.215 198 W CA 2.740 59.981 57.345 -0.173 0.000 1.278 198 W CB -0.190 29.155 29.460 -0.191 0.000 1.154 198 W HN 0.355 nan 8.180 nan 0.000 0.486 199 A N 0.119 122.835 122.820 -0.174 0.000 1.929 199 A HA -0.162 4.157 4.320 -0.003 0.000 0.216 199 A C 2.020 179.413 177.584 -0.319 0.000 1.176 199 A CA 1.742 53.549 52.037 -0.383 0.000 0.628 199 A CB -0.882 17.974 19.000 -0.240 0.000 0.816 199 A HN 0.391 nan 8.150 nan 0.000 0.444 200 K N -0.089 120.197 120.400 -0.189 0.000 2.097 200 K HA -0.180 4.139 4.320 -0.003 0.000 0.206 200 K C 1.828 178.317 176.600 -0.185 0.000 1.049 200 K CA 1.583 57.785 56.287 -0.141 0.000 0.933 200 K CB -0.151 32.307 32.500 -0.071 0.000 0.717 200 K HN 0.615 nan 8.250 nan 0.000 0.442 201 E N 0.017 120.077 120.200 -0.233 0.000 2.085 201 E HA -0.165 4.184 4.350 -0.003 0.000 0.194 201 E C 1.464 177.880 176.600 -0.307 0.000 0.994 201 E CA 1.150 57.402 56.400 -0.247 0.000 0.801 201 E CB 0.150 29.694 29.700 -0.259 0.000 0.743 201 E HN 0.280 nan 8.360 nan 0.000 0.453 202 R N -0.538 119.693 120.500 -0.448 0.000 2.359 202 R HA 0.157 4.496 4.340 -0.003 0.000 0.231 202 R C 0.878 176.986 176.300 -0.320 0.000 0.913 202 R CA 0.531 56.370 56.100 -0.435 0.000 1.075 202 R CB 0.635 30.544 30.300 -0.651 0.000 1.087 202 R HN 0.162 nan 8.270 nan 0.000 0.515 203 G N 2.376 111.022 108.800 -0.256 0.000 2.283 203 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.280 203 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.280 203 G C 0.144 174.939 174.900 -0.174 0.000 1.029 203 G CA 0.128 45.120 45.100 -0.180 0.000 0.840 203 G HN 0.325 nan 8.290 nan 0.000 0.505 204 I N 0.585 121.024 120.570 -0.218 0.000 2.395 204 I HA 0.226 4.394 4.170 -0.003 0.000 0.289 204 I C 0.969 177.031 176.117 -0.091 0.000 1.023 204 I CA -0.820 60.373 61.300 -0.178 0.000 1.350 204 I CB 0.984 38.844 38.000 -0.233 0.000 1.409 204 I HN 0.208 nan 8.210 nan 0.000 0.507 205 H N 7.153 126.137 119.070 -0.144 0.000 2.580 205 H HA 0.386 4.940 4.556 -0.002 0.000 0.322 205 H C -1.033 174.213 175.328 -0.137 0.000 1.082 205 H CA -0.681 55.296 56.048 -0.118 0.000 1.383 205 H CB 1.113 30.817 29.762 -0.097 0.000 1.450 205 H HN 0.453 nan 8.280 nan 0.000 0.505 206 L N 4.385 125.203 121.223 -0.675 0.000 2.312 206 L HA 0.265 4.604 4.340 -0.003 0.000 0.281 206 L C 0.239 176.524 176.870 -0.975 0.000 1.070 206 L CA -0.151 54.277 54.840 -0.687 0.000 0.805 206 L CB 1.343 43.127 42.059 -0.457 0.000 1.174 206 L HN 0.651 nan 8.230 nan 0.000 0.434 207 E N 2.845 122.548 120.200 -0.829 0.000 2.246 207 E HA 0.442 4.790 4.350 -0.003 0.000 0.266 207 E C -1.772 174.374 176.600 -0.756 0.000 0.880 207 E CA -0.607 55.466 56.400 -0.544 0.000 0.762 207 E CB 1.468 31.075 29.700 -0.155 0.000 1.180 207 E HN 0.271 nan 8.360 nan 0.000 0.416 208 F N 2.055 121.914 119.950 -0.151 0.000 2.458 208 F HA 0.294 4.819 4.527 -0.003 0.000 0.336 208 F C 0.613 176.324 175.800 -0.149 0.000 1.114 208 F CA -0.718 57.162 58.000 -0.200 0.000 0.987 208 F CB 1.946 40.898 39.000 -0.080 0.000 1.130 208 F HN 0.333 nan 8.300 nan 0.000 0.458 209 S N 0.208 115.882 115.700 -0.044 0.000 2.580 209 S HA 0.332 4.801 4.470 -0.003 0.000 0.274 209 S C 0.271 174.948 174.600 0.129 0.000 1.329 209 S CA -0.739 57.539 58.200 0.129 0.000 1.036 209 S CB 0.961 64.288 63.200 0.212 0.000 0.919 209 S HN 0.807 nan 8.310 nan 0.000 0.515 210 T N 0.317 114.949 114.554 0.130 0.000 2.855 210 T HA 0.302 4.650 4.350 -0.003 0.000 0.314 210 T C -2.760 171.985 174.700 0.075 0.000 1.077 210 T CA -1.192 60.970 62.100 0.103 0.000 1.095 210 T CB -0.553 68.381 68.868 0.110 0.000 0.987 210 T HN 0.490 nan 8.240 nan 0.000 0.546 211 P HA 0.258 nan 4.420 nan 0.000 0.276 211 P C -0.341 177.007 177.300 0.079 0.000 1.230 211 P CA -0.152 62.902 63.100 -0.077 0.000 0.776 211 P CB -0.164 31.476 31.700 -0.101 0.000 0.888 212 Y N -0.979 119.354 120.300 0.054 0.000 4.897 212 Y HA -0.334 4.215 4.550 -0.003 0.000 0.263 212 Y C 1.228 177.160 175.900 0.053 0.000 0.945 212 Y CA 1.934 60.063 58.100 0.048 0.000 1.858 212 Y CB -2.984 35.497 38.460 0.036 0.000 1.296 212 Y HN 0.686 nan 8.280 nan 0.000 0.490 213 H N -0.964 118.210 119.070 0.174 0.000 2.317 213 H HA 0.647 5.202 4.556 -0.003 0.000 0.231 213 H C -2.804 172.596 175.328 0.121 0.000 1.442 213 H CA -1.809 54.319 56.048 0.134 0.000 1.336 213 H CB 0.107 29.943 29.762 0.124 0.000 1.533 213 H HN 0.084 nan 8.280 nan 0.000 0.522 214 P HA 0.209 nan 4.420 nan 0.000 0.266 214 P C -0.471 176.912 177.300 0.139 0.000 1.586 214 P CA -0.329 62.850 63.100 0.133 0.000 1.088 214 P CB 0.515 32.280 31.700 0.108 0.000 1.584 215 Q N 1.749 121.651 119.800 0.171 0.000 2.243 215 Q HA 0.661 5.000 4.340 -0.003 0.000 0.252 215 Q C -0.347 175.719 176.000 0.110 0.000 0.909 215 Q CA -0.583 55.291 55.803 0.118 0.000 0.922 215 Q CB 1.143 29.938 28.738 0.095 0.000 1.215 215 Q HN 0.339 nan 8.270 nan 0.000 0.427 216 S N 0.555 116.220 115.700 -0.059 0.000 2.579 216 S HA 0.678 5.146 4.470 -0.003 0.000 0.272 216 S C -0.462 173.945 174.600 -0.322 0.000 1.141 216 S CA -0.507 57.508 58.200 -0.308 0.000 0.843 216 S CB 0.939 63.834 63.200 -0.509 0.000 1.122 216 S HN 1.102 nan 8.310 nan 0.000 0.468 217 S N 0.881 116.345 115.700 -0.394 0.000 2.560 217 S HA 0.346 4.814 4.470 -0.003 0.000 0.276 217 S C 1.593 176.076 174.600 -0.194 0.000 1.350 217 S CA 0.002 58.079 58.200 -0.205 0.000 1.024 217 S CB -0.263 62.864 63.200 -0.121 0.000 0.864 217 S HN 1.619 nan 8.310 nan 0.000 0.536 218 G N 1.557 110.291 108.800 -0.109 0.000 2.513 218 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.219 218 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.219 218 G C 1.270 176.110 174.900 -0.100 0.000 1.160 218 G CA 1.195 46.243 45.100 -0.087 0.000 0.767 218 G HN 0.868 nan 8.290 nan 0.000 0.571 219 K N -0.025 120.317 120.400 -0.097 0.000 2.103 219 K HA -0.052 4.267 4.320 -0.003 0.000 0.207 219 K C 2.529 179.052 176.600 -0.129 0.000 1.048 219 K CA 1.423 57.657 56.287 -0.088 0.000 0.930 219 K CB -0.217 32.249 32.500 -0.057 0.000 0.716 219 K HN 0.235 nan 8.250 nan 0.000 0.444 220 V N 1.586 121.372 119.914 -0.214 0.000 2.379 220 V HA -0.183 3.935 4.120 -0.003 0.000 0.245 220 V C 1.962 177.925 176.094 -0.218 0.000 1.044 220 V CA 1.787 63.918 62.300 -0.282 0.000 1.036 220 V CB -0.395 31.051 31.823 -0.629 0.000 0.664 220 V HN 0.383 nan 8.190 nan 0.000 0.453 221 E N 0.370 120.451 120.200 -0.198 0.000 2.038 221 E HA -0.277 4.071 4.350 -0.003 0.000 0.195 221 E C 2.608 179.150 176.600 -0.096 0.000 1.000 221 E CA 1.948 58.271 56.400 -0.128 0.000 0.803 221 E CB -0.334 29.306 29.700 -0.100 0.000 0.750 221 E HN 0.628 nan 8.360 nan 0.000 0.448 222 R N 1.565 122.011 120.500 -0.089 0.000 2.091 222 R HA -0.187 4.151 4.340 -0.003 0.000 0.238 222 R C 1.986 178.239 176.300 -0.080 0.000 1.136 222 R CA 2.057 58.114 56.100 -0.072 0.000 0.959 222 R CB -0.912 29.351 30.300 -0.061 0.000 0.856 222 R HN -0.043 nan 8.270 nan 0.000 0.437 223 K N 1.123 121.466 120.400 -0.094 0.000 1.985 223 K HA -0.047 4.272 4.320 -0.003 0.000 0.210 223 K C 1.975 178.517 176.600 -0.098 0.000 1.047 223 K CA 1.727 57.952 56.287 -0.102 0.000 0.932 223 K CB -0.450 31.984 32.500 -0.110 0.000 0.716 223 K HN 0.472 nan 8.250 nan 0.000 0.439 224 N N 0.196 118.841 118.700 -0.093 0.000 2.334 224 N HA -0.147 4.592 4.740 -0.003 0.000 0.187 224 N C 1.590 177.062 175.510 -0.063 0.000 1.016 224 N CA 1.188 54.195 53.050 -0.072 0.000 0.879 224 N CB -0.062 38.388 38.487 -0.062 0.000 0.965 224 N HN 0.252 nan 8.380 nan 0.000 0.438 225 S N 0.683 116.344 115.700 -0.066 0.000 2.348 225 S HA -0.067 4.401 4.470 -0.003 0.000 0.219 225 S C 1.211 175.771 174.600 -0.066 0.000 1.033 225 S CA 0.735 58.901 58.200 -0.057 0.000 0.974 225 S CB -0.062 63.107 63.200 -0.051 0.000 0.868 225 S HN 0.182 nan 8.310 nan 0.000 0.459 226 D N 1.816 122.170 120.400 -0.076 0.000 2.133 226 D HA -0.140 4.498 4.640 -0.003 0.000 0.192 226 D C 1.857 178.099 176.300 -0.098 0.000 1.001 226 D CA 1.463 55.411 54.000 -0.087 0.000 0.844 226 D CB -0.540 40.198 40.800 -0.103 0.000 0.944 226 D HN 0.473 nan 8.370 nan 0.000 0.447 227 I N 0.774 121.282 120.570 -0.103 0.000 2.099 227 I HA -0.291 3.878 4.170 -0.003 0.000 0.239 227 I C 2.381 178.439 176.117 -0.099 0.000 1.066 227 I CA 1.239 62.473 61.300 -0.110 0.000 1.324 227 I CB -0.376 37.561 38.000 -0.104 0.000 1.037 227 I HN -0.017 nan 8.210 nan 0.000 0.401 228 K N 0.641 120.992 120.400 -0.081 0.000 2.044 228 K HA -0.209 4.110 4.320 -0.003 0.000 0.210 228 K C 2.325 178.879 176.600 -0.078 0.000 1.049 228 K CA 1.609 57.850 56.287 -0.076 0.000 0.927 228 K CB -0.243 32.224 32.500 -0.055 0.000 0.713 228 K HN 0.344 nan 8.250 nan 0.000 0.443 229 R N 0.512 120.971 120.500 -0.069 0.000 2.062 229 R HA -0.118 4.220 4.340 -0.003 0.000 0.231 229 R C 2.420 178.677 176.300 -0.072 0.000 1.136 229 R CA 0.994 57.056 56.100 -0.063 0.000 0.948 229 R CB -0.728 29.539 30.300 -0.055 0.000 0.845 229 R HN 0.111 nan 8.270 nan 0.000 0.430 230 L N 1.719 122.891 121.223 -0.085 0.000 2.021 230 L HA -0.204 4.134 4.340 -0.003 0.000 0.215 230 L C 2.138 178.955 176.870 -0.089 0.000 1.074 230 L CA 1.652 56.435 54.840 -0.094 0.000 0.760 230 L CB -0.673 41.313 42.059 -0.123 0.000 0.889 230 L HN 0.181 nan 8.230 nan 0.000 0.433 231 L N -1.351 119.811 121.223 -0.101 0.000 1.955 231 L HA -0.286 4.052 4.340 -0.003 0.000 0.213 231 L C 2.358 179.172 176.870 -0.094 0.000 1.072 231 L CA 2.269 57.041 54.840 -0.113 0.000 0.755 231 L CB -1.215 40.748 42.059 -0.160 0.000 0.888 231 L HN 0.337 nan 8.230 nan 0.000 0.432 232 T N -0.537 113.964 114.554 -0.089 0.000 2.737 232 T HA -0.237 4.111 4.350 -0.003 0.000 0.269 232 T C 2.187 176.860 174.700 -0.045 0.000 1.040 232 T CA 1.924 63.982 62.100 -0.069 0.000 1.142 232 T CB -0.526 68.307 68.868 -0.059 0.000 0.861 232 T HN 0.460 nan 8.240 nan 0.000 0.456 233 K N 0.987 121.362 120.400 -0.043 0.000 2.280 233 K HA 0.187 4.506 4.320 -0.003 0.000 0.202 233 K C 1.989 178.580 176.600 -0.017 0.000 1.047 233 K CA 1.065 57.334 56.287 -0.029 0.000 0.942 233 K CB -0.823 31.657 32.500 -0.033 0.000 0.739 233 K HN 0.543 nan 8.250 nan 0.000 0.457 234 L N -0.655 120.558 121.223 -0.016 0.000 2.858 234 L HA 0.297 4.635 4.340 -0.003 0.000 0.251 234 L C 1.573 178.463 176.870 0.032 0.000 1.149 234 L CA -0.131 54.714 54.840 0.008 0.000 0.955 234 L CB 0.786 42.849 42.059 0.006 0.000 1.289 234 L HN 0.224 nan 8.230 nan 0.000 0.542 235 L N 0.577 121.804 121.223 0.007 0.000 2.653 235 L HA 0.311 4.649 4.340 -0.003 0.000 0.231 235 L C -0.007 176.875 176.870 0.019 0.000 1.153 235 L CA 0.528 55.378 54.840 0.017 0.000 0.933 235 L CB 0.531 42.539 42.059 -0.085 0.000 1.175 235 L HN -0.027 nan 8.230 nan 0.000 0.473 236 V N -0.834 119.089 119.914 0.015 0.000 3.019 236 V HA 0.764 4.882 4.120 -0.003 0.000 0.317 236 V C 1.295 177.405 176.094 0.026 0.000 1.094 236 V CA 0.500 62.810 62.300 0.017 0.000 1.000 236 V CB 1.668 33.493 31.823 0.003 0.000 1.060 236 V HN 0.533 nan 8.190 nan 0.000 0.443 237 G N 4.279 113.094 108.800 0.025 0.000 3.548 237 G HA2 -0.300 3.659 3.960 -0.003 0.000 0.224 237 G HA3 -0.300 3.659 3.960 -0.003 0.000 0.224 237 G C 0.481 175.404 174.900 0.038 0.000 1.351 237 G CA 0.660 45.776 45.100 0.027 0.000 0.905 237 G HN 1.349 nan 8.290 nan 0.000 0.561 238 R N 0.594 121.126 120.500 0.053 0.000 2.651 238 R HA 0.473 4.812 4.340 -0.003 0.000 0.282 238 R C -2.058 174.312 176.300 0.116 0.000 1.565 238 R CA -0.988 55.155 56.100 0.071 0.000 1.661 238 R CB 1.760 32.100 30.300 0.066 0.000 1.189 238 R HN 0.349 nan 8.270 nan 0.000 0.621 239 P HA -0.042 nan 4.420 nan 0.000 0.242 239 P C 0.622 178.098 177.300 0.293 0.000 1.197 239 P CA 0.891 64.089 63.100 0.164 0.000 0.765 239 P CB 0.551 32.311 31.700 0.100 0.000 0.936 240 T N -2.815 111.867 114.554 0.213 0.000 3.041 240 T HA 0.237 4.585 4.350 -0.003 0.000 0.276 240 T C 1.301 176.002 174.700 0.001 0.000 0.948 240 T CA 0.494 62.674 62.100 0.132 0.000 0.885 240 T CB -0.240 68.669 68.868 0.069 0.000 1.175 240 T HN 0.044 nan 8.240 nan 0.000 0.529 241 K N 1.404 121.839 120.400 0.058 0.000 2.440 241 K HA 0.322 4.640 4.320 -0.003 0.000 0.206 241 K C 1.421 178.053 176.600 0.053 0.000 1.025 241 K CA -0.045 56.251 56.287 0.014 0.000 1.135 241 K CB -1.263 31.263 32.500 0.042 0.000 0.856 241 K HN 0.768 nan 8.250 nan 0.000 0.502 242 W N -1.436 119.909 121.300 0.075 0.000 2.595 242 W HA -0.079 4.579 4.660 -0.002 0.000 0.257 242 W C 1.330 177.884 176.519 0.059 0.000 1.267 242 W CA 0.410 57.784 57.345 0.049 0.000 1.300 242 W CB -0.381 29.095 29.460 0.028 0.000 1.120 242 W HN 0.392 nan 8.180 nan 0.000 0.618 243 Y N 3.143 123.141 120.300 -0.503 0.000 2.145 243 Y HA -0.245 4.305 4.550 -0.001 0.000 0.286 243 Y C 2.170 177.991 175.900 -0.133 0.000 1.145 243 Y CA 2.567 60.403 58.100 -0.439 0.000 1.148 243 Y CB -0.616 37.504 38.460 -0.567 0.000 0.981 243 Y HN -0.190 nan 8.280 nan 0.000 0.507 244 D N 0.252 120.696 120.400 0.072 0.000 2.264 244 D HA -0.139 4.499 4.640 -0.003 0.000 0.208 244 D C 1.951 178.241 176.300 -0.017 0.000 0.966 244 D CA 1.191 55.215 54.000 0.040 0.000 0.864 244 D CB -0.094 40.755 40.800 0.082 0.000 0.933 244 D HN 0.452 nan 8.370 nan 0.000 0.499 245 L N 0.429 121.661 121.223 0.014 0.000 2.492 245 L HA 0.036 4.375 4.340 -0.003 0.000 0.223 245 L C 2.398 179.258 176.870 -0.017 0.000 1.132 245 L CA -0.008 54.845 54.840 0.021 0.000 0.850 245 L CB -0.117 41.983 42.059 0.069 0.000 0.966 245 L HN -0.017 nan 8.230 nan 0.000 0.454 246 L N 0.400 121.590 121.223 -0.054 0.000 2.043 246 L HA -0.184 4.155 4.340 -0.003 0.000 0.212 246 L C -0.105 176.694 176.870 -0.118 0.000 1.075 246 L CA 1.676 56.462 54.840 -0.089 0.000 0.752 246 L CB -1.739 40.228 42.059 -0.154 0.000 0.891 246 L HN 0.257 nan 8.230 nan 0.000 0.432 247 P HA -0.130 nan 4.420 nan 0.000 0.215 247 P C 1.867 179.126 177.300 -0.068 0.000 1.153 247 P CA 1.201 64.251 63.100 -0.083 0.000 0.853 247 P CB -0.008 31.660 31.700 -0.054 0.000 0.788 248 V N -0.823 119.061 119.914 -0.049 0.000 2.427 248 V HA -0.175 3.943 4.120 -0.003 0.000 0.248 248 V C 2.465 178.494 176.094 -0.109 0.000 1.051 248 V CA 1.571 63.850 62.300 -0.035 0.000 1.048 248 V CB -1.427 30.394 31.823 -0.002 0.000 0.666 248 V HN -0.032 nan 8.190 nan 0.000 0.456 249 V N -0.467 119.374 119.914 -0.121 0.000 2.307 249 V HA -0.315 3.804 4.120 -0.003 0.000 0.245 249 V C 2.531 178.485 176.094 -0.234 0.000 1.045 249 V CA 2.267 64.464 62.300 -0.171 0.000 1.024 249 V CB -0.561 31.185 31.823 -0.129 0.000 0.651 249 V HN 0.538 nan 8.190 nan 0.000 0.449 250 Q N -0.581 119.089 119.800 -0.217 0.000 2.030 250 Q HA -0.211 4.127 4.340 -0.003 0.000 0.204 250 Q C 2.305 178.113 176.000 -0.321 0.000 0.986 250 Q CA 1.929 57.562 55.803 -0.284 0.000 0.843 250 Q CB -0.211 28.376 28.738 -0.252 0.000 0.904 250 Q HN 0.571 nan 8.270 nan 0.000 0.420 251 L N -0.135 120.957 121.223 -0.218 0.000 2.012 251 L HA -0.260 4.079 4.340 -0.003 0.000 0.210 251 L C 2.519 179.209 176.870 -0.299 0.000 1.073 251 L CA 1.136 55.880 54.840 -0.161 0.000 0.748 251 L CB -0.709 41.356 42.059 0.010 0.000 0.891 251 L HN 0.290 nan 8.230 nan 0.000 0.431 252 A N 0.402 122.915 122.820 -0.512 0.000 1.851 252 A HA -0.215 4.103 4.320 -0.003 0.000 0.216 252 A C 2.243 179.485 177.584 -0.570 0.000 1.195 252 A CA 1.750 53.230 52.037 -0.927 0.000 0.622 252 A CB -0.926 17.564 19.000 -0.850 0.000 0.831 252 A HN 0.348 nan 8.150 nan 0.000 0.444 253 L N -0.222 120.744 121.223 -0.428 0.000 1.997 253 L HA -0.279 4.060 4.340 -0.003 0.000 0.216 253 L C 2.085 178.734 176.870 -0.368 0.000 1.074 253 L CA 1.722 56.347 54.840 -0.359 0.000 0.763 253 L CB -0.747 41.103 42.059 -0.348 0.000 0.890 253 L HN 0.421 nan 8.230 nan 0.000 0.434 254 N N -0.299 118.134 118.700 -0.443 0.000 2.494 254 N HA -0.073 4.665 4.740 -0.003 0.000 0.182 254 N C 0.625 176.014 175.510 -0.202 0.000 1.076 254 N CA 0.669 53.435 53.050 -0.474 0.000 0.908 254 N CB -0.125 37.827 38.487 -0.892 0.000 0.967 254 N HN 0.415 nan 8.380 nan 0.000 0.449 255 N N 0.362 118.951 118.700 -0.185 0.000 2.467 255 N HA 0.089 4.827 4.740 -0.003 0.000 0.278 255 N C -0.708 174.688 175.510 -0.190 0.000 1.306 255 N CA 0.116 53.090 53.050 -0.126 0.000 0.905 255 N CB 0.930 39.431 38.487 0.023 0.000 1.236 255 N HN -0.074 nan 8.380 nan 0.000 0.509 256 T N 0.825 115.245 114.554 -0.223 0.000 2.771 256 T HA 0.268 4.616 4.350 -0.003 0.000 0.281 256 T C -0.130 174.467 174.700 -0.172 0.000 0.982 256 T CA -0.310 61.681 62.100 -0.181 0.000 0.978 256 T CB 0.778 69.553 68.868 -0.156 0.000 0.930 256 T HN 0.024 nan 8.240 nan 0.000 0.447 257 Y N 2.196 122.506 120.300 0.015 0.000 2.729 257 Y HA 0.102 4.650 4.550 -0.002 0.000 0.331 257 Y C 1.367 177.262 175.900 -0.008 0.000 1.208 257 Y CA 0.205 58.314 58.100 0.015 0.000 1.521 257 Y CB 0.276 38.743 38.460 0.010 0.000 1.233 257 Y HN 0.502 nan 8.280 nan 0.000 0.539 258 S N 6.121 121.922 115.700 0.169 0.000 2.455 258 S HA 0.144 4.613 4.470 -0.003 0.000 0.278 258 S C -1.475 173.167 174.600 0.070 0.000 1.216 258 S CA -1.447 56.806 58.200 0.088 0.000 1.055 258 S CB 0.599 63.836 63.200 0.063 0.000 0.939 258 S HN 0.428 nan 8.310 nan 0.000 0.494 259 P HA -0.054 nan 4.420 nan 0.000 0.219 259 P C -0.197 177.091 177.300 -0.020 0.000 1.146 259 P CA 0.617 63.717 63.100 -0.001 0.000 0.808 259 P CB 0.049 31.745 31.700 -0.006 0.000 0.779 260 V N 0.943 120.850 119.914 -0.010 0.000 2.461 260 V HA 0.124 4.242 4.120 -0.003 0.000 0.275 260 V C 1.388 177.476 176.094 -0.011 0.000 1.047 260 V CA 0.176 62.467 62.300 -0.015 0.000 0.955 260 V CB 0.207 32.026 31.823 -0.006 0.000 0.988 260 V HN 0.107 nan 8.190 nan 0.000 0.471 261 L N 1.721 122.916 121.223 -0.047 0.000 2.756 261 L HA -0.239 4.099 4.340 -0.003 0.000 0.430 261 L C 1.208 177.913 176.870 -0.275 0.000 0.699 261 L CA 0.902 55.684 54.840 -0.096 0.000 3.148 261 L CB -1.073 41.016 42.059 0.051 0.000 0.671 261 L HN 0.733 nan 8.230 nan 0.000 0.752 262 K N 0.133 120.456 120.400 -0.130 0.000 3.264 262 K HA -0.197 4.121 4.320 -0.003 0.000 0.267 262 K C -0.790 175.775 176.600 -0.059 0.000 0.886 262 K CA 1.025 57.263 56.287 -0.081 0.000 0.665 262 K CB -1.052 31.301 32.500 -0.246 0.000 1.447 262 K HN 0.386 nan 8.250 nan 0.000 0.464 263 Y N -0.821 119.622 120.300 0.238 0.000 2.446 263 Y HA 0.333 4.881 4.550 -0.003 0.000 0.338 263 Y C 1.091 177.086 175.900 0.158 0.000 1.055 263 Y CA -1.559 56.683 58.100 0.236 0.000 1.101 263 Y CB 1.458 39.993 38.460 0.125 0.000 1.221 263 Y HN 0.118 nan 8.280 nan 0.000 0.460 264 T N -0.586 114.096 114.554 0.213 0.000 2.913 264 T HA 0.245 4.594 4.350 -0.003 0.000 0.287 264 T C -2.105 172.647 174.700 0.087 0.000 1.008 264 T CA -2.025 60.071 62.100 -0.007 0.000 1.067 264 T CB 1.545 70.285 68.868 -0.213 0.000 0.996 264 T HN 0.289 nan 8.240 nan 0.000 0.513 265 P HA -0.201 nan 4.420 nan 0.000 0.217 265 P C 1.278 178.699 177.300 0.203 0.000 1.151 265 P CA 1.509 64.658 63.100 0.081 0.000 0.849 265 P CB -0.151 31.530 31.700 -0.031 0.000 0.787 266 H N -0.264 118.903 119.070 0.161 0.000 2.319 266 H HA -0.136 4.418 4.556 -0.003 0.000 0.299 266 H C 2.039 177.477 175.328 0.182 0.000 1.092 266 H CA 1.921 58.153 56.048 0.306 0.000 1.302 266 H CB -0.346 29.582 29.762 0.277 0.000 1.373 266 H HN 0.117 nan 8.280 nan 0.000 0.497 267 Q N -0.157 119.781 119.800 0.230 0.000 2.119 267 Q HA -0.097 4.242 4.340 -0.003 0.000 0.201 267 Q C 2.453 178.400 176.000 -0.088 0.000 0.972 267 Q CA 1.486 57.348 55.803 0.099 0.000 0.847 267 Q CB 0.059 28.864 28.738 0.111 0.000 0.903 267 Q HN 0.507 nan 8.270 nan 0.000 0.433 268 L N -0.023 121.149 121.223 -0.086 0.000 2.217 268 L HA -0.140 4.198 4.340 -0.003 0.000 0.211 268 L C 2.115 178.839 176.870 -0.242 0.000 1.107 268 L CA 0.217 54.969 54.840 -0.147 0.000 0.783 268 L CB -0.162 41.863 42.059 -0.057 0.000 0.919 268 L HN 0.248 nan 8.230 nan 0.000 0.442 269 L N -1.063 119.934 121.223 -0.378 0.000 2.127 269 L HA -0.008 4.330 4.340 -0.003 0.000 0.203 269 L C 1.722 178.151 176.870 -0.735 0.000 1.080 269 L CA 1.875 56.280 54.840 -0.724 0.000 0.768 269 L CB -0.223 41.100 42.059 -1.228 0.000 0.924 269 L HN 0.057 nan 8.230 nan 0.000 0.444 270 F N -0.956 118.834 119.950 -0.266 0.000 2.724 270 F HA 0.403 4.928 4.527 -0.003 0.000 0.306 270 F C 1.684 177.398 175.800 -0.143 0.000 1.100 270 F CA 0.254 58.121 58.000 -0.222 0.000 1.255 270 F CB 0.015 38.807 39.000 -0.346 0.000 1.072 270 F HN 0.107 nan 8.300 nan 0.000 0.589 271 G N 2.273 111.067 108.800 -0.009 0.000 2.198 271 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.260 271 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.260 271 G C -0.075 174.837 174.900 0.020 0.000 1.025 271 G CA 0.685 45.766 45.100 -0.033 0.000 0.769 271 G HN 0.481 nan 8.290 nan 0.000 0.507 272 I N -4.761 115.861 120.570 0.086 0.000 3.279 272 I HA 0.761 4.929 4.170 -0.003 0.000 0.315 272 I C -0.606 175.635 176.117 0.206 0.000 1.187 272 I CA -1.730 59.642 61.300 0.120 0.000 0.953 272 I CB 1.242 39.314 38.000 0.121 0.000 1.279 272 I HN -0.173 nan 8.210 nan 0.000 0.465 273 D N 1.661 122.163 120.400 0.169 0.000 2.344 273 D HA 0.392 5.030 4.640 -0.003 0.000 0.244 273 D C -0.164 176.218 176.300 0.136 0.000 1.134 273 D CA 0.101 54.199 54.000 0.162 0.000 0.930 273 D CB 1.509 42.372 40.800 0.105 0.000 1.175 273 D HN 0.719 nan 8.370 nan 0.000 0.437 274 S N 0.540 116.204 115.700 -0.059 0.000 2.687 274 S HA 0.239 4.707 4.470 -0.003 0.000 0.283 274 S C 0.713 175.218 174.600 -0.159 0.000 1.170 274 S CA -0.695 57.314 58.200 -0.319 0.000 1.008 274 S CB 0.949 63.583 63.200 -0.943 0.000 1.026 274 S HN 0.311 nan 8.310 nan 0.000 0.541 275 N N 0.926 119.543 118.700 -0.138 0.000 2.467 275 N HA 0.028 4.766 4.740 -0.003 0.000 0.184 275 N C 0.123 175.563 175.510 -0.117 0.000 1.106 275 N CA 0.671 53.666 53.050 -0.093 0.000 0.892 275 N CB 0.079 38.530 38.487 -0.060 0.000 0.969 275 N HN 0.838 nan 8.380 nan 0.000 0.454 276 T N -0.305 114.160 114.554 -0.148 0.000 3.155 276 T HA 0.426 4.775 4.350 -0.003 0.000 0.384 276 T C -3.002 171.582 174.700 -0.193 0.000 1.351 276 T CA -2.001 59.993 62.100 -0.177 0.000 1.198 276 T CB 1.883 70.694 68.868 -0.095 0.000 1.106 276 T HN -0.150 nan 8.240 nan 0.000 0.564 277 P HA 0.659 nan 4.420 nan 0.000 0.279 277 P C -0.952 176.183 177.300 -0.276 0.000 1.252 277 P CA -0.639 62.371 63.100 -0.149 0.000 0.811 277 P CB 0.698 32.349 31.700 -0.082 0.000 1.035 278 F N 0.000 119.902 119.950 -0.080 0.000 2.286 278 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 278 F CA 0.000 57.970 58.000 -0.050 0.000 1.383 278 F CB 0.000 38.952 39.000 -0.080 0.000 1.145 278 F HN 0.000 nan 8.300 nan 0.000 0.574