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 2x1x_1_R DATA FIRST_RESID 122 DATA SEQUENCE RSPFIAXXSD QHGVVYITEN KNKTVVIPcL GSISNLNVSL CARYPEKRFV DATA SEQUENCE PDGNRISWDS KKGFTIPSYM ISYAGMVFcE AKINXXSYQS IMYIVVVVGY DATA SEQUENCE RIYDVVLSPS HGIELSVGEK LVLNcTARTE LNVGIDFNWE YPSSKHQHKK DATA SEQUENCE LVNRDLKTQS GSEMKKFLST LTIDGVTRSD QGLYTcAASS GLMTKKNSTF DATA SEQUENCE VRVHE 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 122 R HA 0.000 nan 4.340 nan 0.000 0.208 122 R C 0.000 176.314 176.300 0.024 0.000 0.893 122 R CA 0.000 56.127 56.100 0.044 0.000 0.921 122 R CB 0.000 30.340 30.300 0.066 0.000 0.687 123 S N 0.486 116.188 115.700 0.004 0.000 2.513 123 S HA 0.631 5.091 4.470 -0.016 0.000 0.299 123 S C -2.137 172.402 174.600 -0.102 0.000 1.087 123 S CA -1.070 57.104 58.200 -0.043 0.000 1.012 123 S CB 2.120 65.399 63.200 0.130 0.000 1.044 123 S HN 0.163 nan 8.310 nan 0.000 0.485 124 P HA 0.023 nan 4.420 nan 0.000 0.216 124 P C -0.301 176.891 177.300 -0.179 0.000 1.150 124 P CA 0.930 63.874 63.100 -0.260 0.000 0.837 124 P CB -0.010 31.428 31.700 -0.437 0.000 0.786 125 F N 0.533 120.497 119.950 0.024 0.000 2.495 125 F HA 0.194 4.711 4.527 -0.017 0.000 0.365 125 F C 1.116 176.964 175.800 0.080 0.000 1.090 125 F CA -0.258 57.798 58.000 0.093 0.000 1.235 125 F CB -0.120 38.947 39.000 0.110 0.000 1.119 125 F HN -0.164 nan 8.300 nan 0.000 0.562 126 I N 0.911 121.658 120.570 0.296 0.000 2.548 126 I HA 0.880 5.041 4.170 -0.016 0.000 0.287 126 I C -1.006 175.233 176.117 0.202 0.000 1.103 126 I CA -0.723 60.690 61.300 0.189 0.000 1.049 126 I CB 1.569 39.638 38.000 0.115 0.000 1.232 126 I HN 0.567 nan 8.210 nan 0.000 0.429 131 D N 0.642 120.942 120.400 -0.167 0.000 2.588 131 D HA 0.695 5.325 4.640 -0.016 0.000 0.268 131 D C 0.388 176.523 176.300 -0.276 0.000 1.176 131 D CA 0.295 54.129 54.000 -0.276 0.000 1.080 131 D CB 0.180 40.670 40.800 -0.517 0.000 1.186 131 D HN 0.460 nan 8.370 nan 0.000 0.619 132 Q N -1.201 118.413 119.800 -0.310 0.000 2.425 132 Q HA 0.111 4.441 4.340 -0.016 0.000 0.204 132 Q C -0.510 175.393 176.000 -0.162 0.000 0.933 132 Q CA 0.581 56.282 55.803 -0.170 0.000 0.939 132 Q CB -0.018 28.689 28.738 -0.052 0.000 1.044 132 Q HN 0.769 nan 8.270 nan 0.000 0.513 133 H N -3.196 115.778 119.070 -0.160 0.000 2.894 133 H HA 0.688 5.234 4.556 -0.017 0.000 0.367 133 H C -0.406 174.785 175.328 -0.228 0.000 1.144 133 H CA -0.921 54.995 56.048 -0.220 0.000 1.180 133 H CB 1.231 30.906 29.762 -0.145 0.000 1.758 133 H HN 0.015 nan 8.280 nan 0.000 0.541 134 G N 0.455 109.089 108.800 -0.275 0.000 2.820 134 G HA2 0.577 4.527 3.960 -0.016 0.000 0.291 134 G HA3 0.577 4.527 3.960 -0.016 0.000 0.291 134 G C -1.234 173.708 174.900 0.070 0.000 1.323 134 G CA -1.019 43.998 45.100 -0.138 0.000 1.055 134 G HN 0.586 nan 8.290 nan 0.000 0.520 135 V N -0.690 119.304 119.914 0.135 0.000 2.735 135 V HA 0.627 4.737 4.120 -0.016 0.000 0.310 135 V C -0.616 175.408 176.094 -0.118 0.000 1.061 135 V CA -0.720 61.547 62.300 -0.054 0.000 0.913 135 V CB 1.762 33.476 31.823 -0.181 0.000 1.005 135 V HN 0.507 nan 8.190 nan 0.000 0.428 136 V N 4.007 123.749 119.914 -0.287 0.000 2.531 136 V HA 0.530 4.640 4.120 -0.016 0.000 0.301 136 V C -1.491 174.382 176.094 -0.370 0.000 1.034 136 V CA -0.632 61.531 62.300 -0.228 0.000 0.865 136 V CB 1.940 33.698 31.823 -0.109 0.000 0.995 136 V HN 0.793 nan 8.190 nan 0.000 0.424 137 Y N 4.761 125.074 120.300 0.022 0.000 2.328 137 Y HA 0.594 5.137 4.550 -0.012 0.000 0.337 137 Y C 0.006 175.915 175.900 0.016 0.000 0.966 137 Y CA -0.811 57.302 58.100 0.020 0.000 1.136 137 Y CB 1.511 39.984 38.460 0.021 0.000 1.170 137 Y HN 0.458 nan 8.280 nan 0.000 0.470 138 I N 4.229 124.885 120.570 0.144 0.000 2.256 138 I HA 0.148 4.308 4.170 -0.016 0.000 0.294 138 I C 0.332 176.528 176.117 0.131 0.000 1.127 138 I CA -0.119 61.245 61.300 0.106 0.000 1.247 138 I CB -0.185 37.855 38.000 0.067 0.000 1.460 138 I HN 0.604 nan 8.210 nan 0.000 0.511 139 T N 1.870 116.499 114.554 0.125 0.000 2.847 139 T HA 0.283 4.624 4.350 -0.016 0.000 0.279 139 T C 0.257 175.038 174.700 0.134 0.000 0.984 139 T CA -0.940 61.234 62.100 0.123 0.000 0.988 139 T CB 1.130 70.028 68.868 0.049 0.000 1.040 139 T HN 0.362 nan 8.240 nan 0.000 0.528 140 E N 1.813 122.140 120.200 0.210 0.000 2.376 140 E HA 0.043 4.383 4.350 -0.016 0.000 0.266 140 E C 0.255 176.933 176.600 0.130 0.000 1.009 140 E CA -0.150 56.383 56.400 0.222 0.000 0.902 140 E CB 0.354 30.320 29.700 0.443 0.000 0.972 140 E HN 0.754 nan 8.360 nan 0.000 0.439 141 N N 2.554 121.316 118.700 0.103 0.000 2.399 141 N HA 0.068 4.799 4.740 -0.016 0.000 0.250 141 N C -0.239 175.307 175.510 0.060 0.000 1.272 141 N CA -0.347 52.745 53.050 0.071 0.000 0.928 141 N CB 1.069 39.597 38.487 0.067 0.000 1.158 141 N HN 0.193 nan 8.380 nan 0.000 0.463 142 K N -0.263 120.161 120.400 0.040 0.000 2.117 142 K HA 0.132 4.442 4.320 -0.016 0.000 0.240 142 K C 0.763 177.378 176.600 0.025 0.000 1.031 142 K CA -0.652 55.655 56.287 0.033 0.000 0.909 142 K CB 0.373 32.887 32.500 0.024 0.000 1.097 142 K HN 0.475 nan 8.250 nan 0.000 0.492 143 N N 1.432 120.145 118.700 0.022 0.000 2.443 143 N HA -0.200 4.531 4.740 -0.016 0.000 0.184 143 N C 0.727 176.262 175.510 0.041 0.000 1.037 143 N CA 1.501 54.566 53.050 0.025 0.000 0.896 143 N CB 0.054 38.551 38.487 0.017 0.000 0.959 143 N HN 0.650 nan 8.380 nan 0.000 0.442 144 K N -1.467 118.965 120.400 0.054 0.000 3.578 144 K HA -0.194 4.117 4.320 -0.016 0.000 0.270 144 K C 0.646 177.297 176.600 0.085 0.000 1.003 144 K CA 1.756 58.092 56.287 0.081 0.000 1.128 144 K CB -2.966 29.588 32.500 0.090 0.000 1.341 144 K HN 0.598 nan 8.250 nan 0.000 0.499 145 T N -1.295 113.294 114.554 0.057 0.000 2.845 145 T HA 0.669 5.009 4.350 -0.016 0.000 0.288 145 T C 0.257 174.974 174.700 0.028 0.000 0.980 145 T CA -0.044 62.079 62.100 0.038 0.000 1.071 145 T CB 1.775 70.658 68.868 0.025 0.000 0.941 145 T HN 1.258 nan 8.240 nan 0.000 0.487 146 V N 3.384 123.310 119.914 0.019 0.000 2.667 146 V HA 0.658 4.769 4.120 -0.016 0.000 0.308 146 V C -0.712 175.393 176.094 0.020 0.000 1.048 146 V CA -0.763 61.547 62.300 0.017 0.000 0.928 146 V CB 2.041 33.867 31.823 0.005 0.000 1.004 146 V HN 0.917 nan 8.190 nan 0.000 0.444 147 V N 7.212 127.135 119.914 0.014 0.000 2.357 147 V HA 0.466 4.576 4.120 -0.016 0.000 0.284 147 V C -0.269 175.811 176.094 -0.024 0.000 1.018 147 V CA -0.427 61.883 62.300 0.017 0.000 0.841 147 V CB 1.370 33.199 31.823 0.010 0.000 0.991 147 V HN 0.684 nan 8.190 nan 0.000 0.437 148 I N 8.359 128.915 120.570 -0.024 0.000 2.301 148 I HA 0.307 4.467 4.170 -0.016 0.000 0.292 148 I C -1.856 174.193 176.117 -0.113 0.000 1.046 148 I CA -1.820 59.352 61.300 -0.212 0.000 1.282 148 I CB 1.599 39.418 38.000 -0.301 0.000 1.409 148 I HN 0.439 nan 8.210 nan 0.000 0.484 149 P HA 0.024 nan 4.420 nan 0.000 0.244 149 P C -0.073 177.329 177.300 0.170 0.000 1.723 149 P CA -0.054 63.071 63.100 0.042 0.000 1.110 149 P CB -0.254 31.492 31.700 0.076 0.000 1.972 150 c N 3.851 122.634 118.600 0.304 0.000 2.439 150 c HA 0.199 4.759 4.570 -0.016 0.000 0.411 150 c C 1.274 175.839 174.090 0.791 0.000 1.337 150 c CA -0.583 56.082 56.329 0.560 0.000 1.716 150 c CB -2.046 40.831 42.510 0.611 0.000 2.332 150 c HN 0.408 nan 8.230 nan 0.000 0.594 151 L N 1.829 123.338 121.223 0.477 0.000 2.601 151 L HA 0.201 4.531 4.340 -0.016 0.000 0.277 151 L C 1.134 178.244 176.870 0.400 0.000 1.219 151 L CA 0.457 55.501 54.840 0.339 0.000 0.915 151 L CB -0.143 42.027 42.059 0.186 0.000 1.160 151 L HN 0.528 nan 8.230 nan 0.000 0.494 152 G N 1.659 110.689 108.800 0.382 0.000 2.434 152 G HA2 0.386 4.337 3.960 -0.016 0.000 0.330 152 G HA3 0.386 4.337 3.960 -0.016 0.000 0.330 152 G C 0.541 175.509 174.900 0.114 0.000 1.155 152 G CA -0.509 44.754 45.100 0.273 0.000 0.917 152 G HN 0.646 nan 8.290 nan 0.000 0.493 153 S N -0.091 115.624 115.700 0.026 0.000 2.470 153 S HA 0.133 4.593 4.470 -0.016 0.000 0.225 153 S C 0.641 175.243 174.600 0.004 0.000 1.006 153 S CA 0.454 58.657 58.200 0.004 0.000 0.934 153 S CB -0.105 63.076 63.200 -0.032 0.000 0.778 153 S HN 0.418 nan 8.310 nan 0.000 0.517 154 I N -0.409 120.174 120.570 0.023 0.000 2.957 154 I HA 0.340 4.501 4.170 -0.016 0.000 0.310 154 I C 0.914 177.093 176.117 0.105 0.000 1.063 154 I CA -0.198 61.122 61.300 0.033 0.000 1.033 154 I CB 1.989 39.987 38.000 -0.003 0.000 1.230 154 I HN -0.185 nan 8.210 nan 0.000 0.447 155 S N 0.927 116.670 115.700 0.071 0.000 2.452 155 S HA 0.005 4.466 4.470 -0.016 0.000 0.225 155 S C 0.963 175.655 174.600 0.154 0.000 1.057 155 S CA 0.279 58.527 58.200 0.080 0.000 0.949 155 S CB -0.140 63.066 63.200 0.009 0.000 0.836 155 S HN 0.789 nan 8.310 nan 0.000 0.518 156 N N 2.386 121.143 118.700 0.095 0.000 2.906 156 N HA 0.045 4.775 4.740 -0.016 0.000 0.282 156 N C -0.665 174.895 175.510 0.084 0.000 1.293 156 N CA 0.230 53.331 53.050 0.085 0.000 1.059 156 N CB -0.179 38.334 38.487 0.044 0.000 1.388 156 N HN 0.351 nan 8.380 nan 0.000 0.533 157 L N 0.884 122.193 121.223 0.144 0.000 2.341 157 L HA 0.295 4.625 4.340 -0.016 0.000 0.278 157 L C -0.373 176.500 176.870 0.006 0.000 1.005 157 L CA -0.875 53.977 54.840 0.019 0.000 0.818 157 L CB 1.482 43.457 42.059 -0.141 0.000 1.259 157 L HN 0.017 nan 8.230 nan 0.000 0.418 158 N N 2.677 121.364 118.700 -0.022 0.000 2.482 158 N HA 0.236 4.966 4.740 -0.016 0.000 0.242 158 N C -0.766 174.705 175.510 -0.066 0.000 1.100 158 N CA -0.044 53.006 53.050 0.001 0.000 0.946 158 N CB 0.983 39.486 38.487 0.027 0.000 1.227 158 N HN 0.147 nan 8.380 nan 0.000 0.508 159 V N 1.298 121.136 119.914 -0.127 0.000 2.472 159 V HA 0.541 4.651 4.120 -0.016 0.000 0.290 159 V C 0.358 176.524 176.094 0.121 0.000 1.037 159 V CA -0.710 61.487 62.300 -0.171 0.000 0.908 159 V CB 1.455 32.825 31.823 -0.756 0.000 0.985 159 V HN 0.656 nan 8.190 nan 0.000 0.454 160 S N 4.424 120.173 115.700 0.081 0.000 2.648 160 S HA 0.816 5.276 4.470 -0.016 0.000 0.305 160 S C -0.925 173.518 174.600 -0.262 0.000 1.094 160 S CA -0.814 57.431 58.200 0.074 0.000 0.983 160 S CB 1.979 65.185 63.200 0.011 0.000 1.101 160 S HN 0.575 nan 8.310 nan 0.000 0.514 161 L N 1.526 122.418 121.223 -0.552 0.000 2.276 161 L HA 0.546 4.876 4.340 -0.016 0.000 0.286 161 L C -1.021 175.603 176.870 -0.411 0.000 1.024 161 L CA -0.467 53.915 54.840 -0.765 0.000 0.826 161 L CB 0.114 41.380 42.059 -1.321 0.000 1.211 161 L HN 0.930 nan 8.230 nan 0.000 0.422 162 C N 5.149 124.082 119.300 -0.611 0.000 2.325 162 C HA 0.831 5.282 4.460 -0.016 0.000 0.347 162 C C 0.716 175.323 174.990 -0.639 0.000 1.263 162 C CA -0.502 58.090 59.018 -0.710 0.000 1.806 162 C CB -0.554 26.468 27.740 -1.198 0.000 2.405 162 C HN 0.948 nan 8.230 nan 0.000 0.537 163 A N 4.719 127.371 122.820 -0.281 0.000 2.374 163 A HA 1.011 5.321 4.320 -0.016 0.000 0.317 163 A C -0.400 177.108 177.584 -0.127 0.000 1.094 163 A CA -0.719 51.222 52.037 -0.159 0.000 0.765 163 A CB 1.120 20.161 19.000 0.069 0.000 1.268 163 A HN 0.981 nan 8.150 nan 0.000 0.438 164 R N 0.217 120.578 120.500 -0.233 0.000 2.692 164 R HA 0.629 4.960 4.340 -0.016 0.000 0.269 164 R C -2.077 174.052 176.300 -0.285 0.000 1.030 164 R CA -0.764 55.145 56.100 -0.319 0.000 0.882 164 R CB 0.832 30.634 30.300 -0.831 0.000 1.250 164 R HN 0.543 nan 8.270 nan 0.000 0.465 165 Y N 0.927 121.251 120.300 0.040 0.000 2.487 165 Y HA 0.517 5.057 4.550 -0.016 0.000 0.337 165 Y C -1.772 174.326 175.900 0.329 0.000 1.076 165 Y CA -2.027 56.164 58.100 0.152 0.000 1.115 165 Y CB 1.577 40.091 38.460 0.089 0.000 1.235 165 Y HN 0.517 nan 8.280 nan 0.000 0.468 166 P HA 0.097 nan 4.420 nan 0.000 0.275 166 P C -1.156 176.301 177.300 0.261 0.000 1.266 166 P CA -0.515 62.795 63.100 0.350 0.000 0.793 166 P CB 0.785 32.584 31.700 0.166 0.000 1.074 167 E N 0.388 120.689 120.200 0.167 0.000 2.417 167 E HA 0.116 4.456 4.350 -0.016 0.000 0.261 167 E C -0.122 176.456 176.600 -0.036 0.000 1.000 167 E CA 0.824 57.246 56.400 0.036 0.000 0.919 167 E CB 0.036 29.751 29.700 0.026 0.000 0.955 167 E HN 0.198 nan 8.360 nan 0.000 0.455 168 K N 2.704 123.045 120.400 -0.098 0.000 2.468 168 K HA 0.419 4.729 4.320 -0.016 0.000 0.252 168 K C -0.727 175.550 176.600 -0.538 0.000 0.932 168 K CA -0.855 55.230 56.287 -0.336 0.000 0.794 168 K CB 2.519 34.834 32.500 -0.307 0.000 1.241 168 K HN 0.267 nan 8.250 nan 0.000 0.428 169 R N 2.649 122.742 120.500 -0.678 0.000 2.514 169 R HA 0.491 4.821 4.340 -0.016 0.000 0.301 169 R C -1.414 174.432 176.300 -0.757 0.000 0.962 169 R CA -0.482 55.290 56.100 -0.547 0.000 0.882 169 R CB 0.739 30.865 30.300 -0.290 0.000 1.143 169 R HN 0.402 nan 8.270 nan 0.000 0.452 170 F N 3.078 122.967 119.950 -0.101 0.000 2.518 170 F HA 0.422 4.940 4.527 -0.015 0.000 0.323 170 F C -0.505 175.353 175.800 0.098 0.000 1.129 170 F CA -0.836 57.156 58.000 -0.014 0.000 0.920 170 F CB 2.183 41.169 39.000 -0.025 0.000 1.160 170 F HN 0.047 nan 8.300 nan 0.000 0.440 171 V N 3.594 123.683 119.914 0.291 0.000 2.540 171 V HA 0.475 4.585 4.120 -0.016 0.000 0.302 171 V C -2.252 173.982 176.094 0.233 0.000 1.035 171 V CA -2.306 60.139 62.300 0.242 0.000 0.873 171 V CB 1.913 33.809 31.823 0.122 0.000 0.992 171 V HN 0.490 nan 8.190 nan 0.000 0.428 172 P HA 0.128 nan 4.420 nan 0.000 0.262 172 P C -0.583 176.760 177.300 0.072 0.000 1.182 172 P CA 0.189 63.340 63.100 0.084 0.000 0.761 172 P CB 0.268 31.994 31.700 0.044 0.000 0.795 173 D N 1.100 121.531 120.400 0.052 0.000 2.891 173 D HA 0.173 4.803 4.640 -0.016 0.000 0.332 173 D C 0.606 176.922 176.300 0.026 0.000 1.369 173 D CA -0.713 53.315 54.000 0.047 0.000 0.827 173 D CB -0.634 40.203 40.800 0.061 0.000 1.141 173 D HN 0.318 nan 8.370 nan 0.000 0.464 174 G N 0.994 109.801 108.800 0.012 0.000 2.337 174 G HA2 -0.195 3.755 3.960 -0.016 0.000 0.265 174 G HA3 -0.195 3.755 3.960 -0.016 0.000 0.265 174 G C -0.172 174.731 174.900 0.007 0.000 0.745 174 G CA -0.009 45.091 45.100 -0.000 0.000 1.005 174 G HN 0.505 nan 8.290 nan 0.000 0.323 175 N N 1.937 120.640 118.700 0.004 0.000 2.392 175 N HA 0.603 5.333 4.740 -0.016 0.000 0.283 175 N C 0.710 176.222 175.510 0.003 0.000 1.003 175 N CA -0.868 52.179 53.050 -0.004 0.000 0.892 175 N CB 1.110 39.592 38.487 -0.009 0.000 1.193 175 N HN 0.586 nan 8.380 nan 0.000 0.487 176 R N 2.751 123.248 120.500 -0.005 0.000 2.797 176 R HA 0.202 4.533 4.340 -0.016 0.000 0.029 176 R C -1.262 175.030 176.300 -0.013 0.000 0.819 176 R CA 0.219 56.322 56.100 0.006 0.000 3.212 176 R CB -0.285 30.035 30.300 0.034 0.000 0.921 176 R HN 0.444 nan 8.270 nan 0.000 0.547 177 I N 2.756 123.319 120.570 -0.011 0.000 2.342 177 I HA 0.472 4.632 4.170 -0.016 0.000 0.291 177 I C -0.483 175.546 176.117 -0.146 0.000 1.010 177 I CA -0.218 61.053 61.300 -0.049 0.000 1.308 177 I CB 1.660 39.697 38.000 0.062 0.000 1.400 177 I HN 0.460 nan 8.210 nan 0.000 0.488 178 S N 4.647 120.145 115.700 -0.337 0.000 2.537 178 S HA 0.485 4.945 4.470 -0.016 0.000 0.271 178 S C -1.724 172.580 174.600 -0.494 0.000 1.148 178 S CA -0.926 57.084 58.200 -0.316 0.000 0.868 178 S CB 1.479 64.578 63.200 -0.168 0.000 1.115 178 S HN 0.624 nan 8.310 nan 0.000 0.461 179 W N 2.758 123.783 121.300 -0.458 0.000 2.475 179 W HA 0.617 5.268 4.660 -0.016 0.000 0.320 179 W C -1.348 175.102 176.519 -0.114 0.000 1.022 179 W CA -0.284 56.888 57.345 -0.287 0.000 1.240 179 W CB 1.343 30.744 29.460 -0.099 0.000 1.328 179 W HN 0.884 nan 8.180 nan 0.000 0.439 180 D N 2.788 122.743 120.400 -0.740 0.000 2.193 180 D HA 0.258 4.888 4.640 -0.016 0.000 0.244 180 D C 0.606 176.126 176.300 -1.300 0.000 1.064 180 D CA -0.295 53.232 54.000 -0.789 0.000 0.845 180 D CB 2.143 42.694 40.800 -0.414 0.000 1.148 180 D HN 0.248 nan 8.370 nan 0.000 0.464 181 S N 2.529 117.509 115.700 -1.201 0.000 2.537 181 S HA -0.078 4.382 4.470 -0.016 0.000 0.240 181 S C 1.181 175.530 174.600 -0.418 0.000 0.981 181 S CA 0.793 58.422 58.200 -0.951 0.000 0.948 181 S CB -0.020 62.905 63.200 -0.458 0.000 0.759 181 S HN 0.541 nan 8.310 nan 0.000 0.531 182 K N 0.093 120.276 120.400 -0.362 0.000 2.391 182 K HA 0.175 4.486 4.320 -0.016 0.000 0.197 182 K C 1.962 178.473 176.600 -0.149 0.000 1.087 182 K CA 0.509 56.684 56.287 -0.186 0.000 1.012 182 K CB 0.284 32.697 32.500 -0.145 0.000 0.925 182 K HN 0.251 nan 8.250 nan 0.000 0.547 183 K N 1.317 121.589 120.400 -0.214 0.000 2.425 183 K HA 0.288 4.598 4.320 -0.016 0.000 0.201 183 K C 0.716 177.265 176.600 -0.085 0.000 1.128 183 K CA 0.635 56.842 56.287 -0.133 0.000 1.000 183 K CB 0.287 32.702 32.500 -0.142 0.000 0.961 183 K HN 0.313 nan 8.250 nan 0.000 0.555 184 G N -0.474 108.238 108.800 -0.146 0.000 2.615 184 G HA2 -0.085 3.865 3.960 -0.016 0.000 0.218 184 G HA3 -0.085 3.865 3.960 -0.016 0.000 0.218 184 G C -0.360 174.663 174.900 0.205 0.000 1.339 184 G CA -0.196 44.982 45.100 0.130 0.000 0.884 184 G HN 0.783 nan 8.290 nan 0.000 0.559 185 F N 1.521 121.674 119.950 0.337 0.000 2.389 185 F HA 0.617 5.134 4.527 -0.017 0.000 0.337 185 F C 0.879 176.729 175.800 0.083 0.000 1.112 185 F CA 0.760 58.933 58.000 0.289 0.000 1.192 185 F CB 1.651 40.783 39.000 0.220 0.000 1.185 185 F HN 0.524 nan 8.300 nan 0.000 0.552 186 T N 6.930 121.438 114.554 -0.077 0.000 2.890 186 T HA 0.515 4.855 4.350 -0.016 0.000 0.295 186 T C -0.997 173.718 174.700 0.025 0.000 0.993 186 T CA -0.444 61.652 62.100 -0.007 0.000 0.979 186 T CB 1.033 69.849 68.868 -0.086 0.000 0.967 186 T HN 0.563 nan 8.240 nan 0.000 0.441 187 I N 4.047 124.681 120.570 0.107 0.000 2.619 187 I HA 0.457 4.618 4.170 -0.016 0.000 0.292 187 I C -2.493 173.606 176.117 -0.029 0.000 1.100 187 I CA -3.196 58.133 61.300 0.048 0.000 1.043 187 I CB 2.804 40.825 38.000 0.035 0.000 1.239 187 I HN 0.291 nan 8.210 nan 0.000 0.420 188 P HA -0.005 nan 4.420 nan 0.000 0.258 188 P C 0.525 177.772 177.300 -0.088 0.000 1.187 188 P CA 0.203 63.312 63.100 0.016 0.000 0.767 188 P CB 0.577 32.362 31.700 0.143 0.000 0.770 189 S N 3.009 118.718 115.700 0.015 0.000 2.500 189 S HA -0.223 4.238 4.470 -0.016 0.000 0.239 189 S C 1.752 176.352 174.600 -0.000 0.000 0.989 189 S CA 0.701 58.891 58.200 -0.018 0.000 0.951 189 S CB -1.415 61.806 63.200 0.034 0.000 0.759 189 S HN 0.561 nan 8.310 nan 0.000 0.523 190 Y N 0.856 121.148 120.300 -0.013 0.000 2.352 190 Y HA 0.180 4.720 4.550 -0.017 0.000 0.292 190 Y C 2.073 177.984 175.900 0.018 0.000 1.136 190 Y CA 0.713 58.821 58.100 0.013 0.000 1.227 190 Y CB -0.671 37.800 38.460 0.019 0.000 0.991 190 Y HN 0.192 nan 8.280 nan 0.000 0.545 191 M N 0.801 119.986 119.600 -0.692 0.000 2.419 191 M HA 0.080 4.550 4.480 -0.016 0.000 0.264 191 M C 1.400 177.552 176.300 -0.246 0.000 1.082 191 M CA 1.448 56.373 55.300 -0.625 0.000 1.119 191 M CB -0.189 31.799 32.600 -1.020 0.000 1.398 191 M HN 0.578 nan 8.290 nan 0.000 0.453 192 I N -3.269 117.175 120.570 -0.209 0.000 4.081 192 I HA 0.234 4.394 4.170 -0.016 0.000 0.333 192 I C 2.011 178.069 176.117 -0.099 0.000 1.413 192 I CA -0.025 61.206 61.300 -0.114 0.000 1.110 192 I CB -0.012 37.850 38.000 -0.229 0.000 1.082 192 I HN 0.030 nan 8.210 nan 0.000 0.402 193 S N 2.178 117.892 115.700 0.023 0.000 2.382 193 S HA -0.275 4.185 4.470 -0.016 0.000 0.228 193 S C 2.229 176.849 174.600 0.032 0.000 1.027 193 S CA 1.481 59.703 58.200 0.036 0.000 0.991 193 S CB -0.924 62.337 63.200 0.100 0.000 0.823 193 S HN 0.761 nan 8.310 nan 0.000 0.469 194 Y N 2.199 122.515 120.300 0.027 0.000 2.333 194 Y HA 0.397 4.937 4.550 -0.016 0.000 0.290 194 Y C 1.013 176.937 175.900 0.040 0.000 1.144 194 Y CA -0.317 57.809 58.100 0.043 0.000 1.228 194 Y CB -0.975 37.519 38.460 0.057 0.000 0.985 194 Y HN 0.420 nan 8.280 nan 0.000 0.542 195 A N 1.106 123.318 122.820 -1.014 0.000 2.386 195 A HA 0.480 4.790 4.320 -0.016 0.000 0.248 195 A C 1.691 179.055 177.584 -0.367 0.000 1.082 195 A CA 0.091 51.538 52.037 -0.984 0.000 0.789 195 A CB 0.181 18.629 19.000 -0.920 0.000 1.025 195 A HN 0.590 nan 8.150 nan 0.000 0.490 196 G N 0.427 109.086 108.800 -0.233 0.000 2.411 196 G HA2 0.323 4.273 3.960 -0.016 0.000 0.213 196 G HA3 0.323 4.273 3.960 -0.016 0.000 0.213 196 G C 0.517 175.353 174.900 -0.107 0.000 1.166 196 G CA 1.073 46.111 45.100 -0.102 0.000 0.802 196 G HN 1.051 nan 8.290 nan 0.000 0.533 197 M N -0.704 118.815 119.600 -0.135 0.000 2.520 197 M HA 0.684 5.155 4.480 -0.016 0.000 0.280 197 M C -1.287 174.963 176.300 -0.083 0.000 1.232 197 M CA -1.143 54.111 55.300 -0.077 0.000 0.892 197 M CB 2.742 35.328 32.600 -0.024 0.000 1.728 197 M HN 0.088 nan 8.290 nan 0.000 0.475 198 V N -0.119 119.791 119.914 -0.007 0.000 3.074 198 V HA 1.013 5.123 4.120 -0.016 0.000 0.314 198 V C -1.232 174.955 176.094 0.155 0.000 1.117 198 V CA -0.670 61.598 62.300 -0.054 0.000 1.014 198 V CB 2.017 33.757 31.823 -0.139 0.000 1.057 198 V HN 1.211 nan 8.190 nan 0.000 0.438 199 F N -0.710 119.190 119.950 -0.083 0.000 2.672 199 F HA 0.790 5.307 4.527 -0.017 0.000 0.311 199 F C -0.612 175.062 175.800 -0.211 0.000 1.113 199 F CA -1.115 56.836 58.000 -0.081 0.000 0.996 199 F CB -0.006 38.933 39.000 -0.102 0.000 1.286 199 F HN 0.696 nan 8.300 nan 0.000 0.441 200 c N 1.727 120.216 118.600 -0.184 0.000 2.539 200 c HA 0.620 5.180 4.570 -0.016 0.000 0.392 200 c C 0.052 174.031 174.090 -0.184 0.000 1.269 200 c CA -0.315 55.831 56.329 -0.305 0.000 2.250 200 c CB 0.753 43.113 42.510 -0.249 0.000 2.584 200 c HN 0.883 nan 8.230 nan 0.000 0.589 201 E N 0.690 120.879 120.200 -0.017 0.000 2.241 201 E HA 0.590 4.930 4.350 -0.016 0.000 0.263 201 E C -1.112 175.618 176.600 0.216 0.000 0.882 201 E CA -0.201 56.302 56.400 0.171 0.000 0.769 201 E CB 1.435 31.207 29.700 0.121 0.000 1.185 201 E HN 0.876 nan 8.360 nan 0.000 0.415 202 A N 4.519 127.555 122.820 0.360 0.000 2.342 202 A HA 0.637 4.947 4.320 -0.016 0.000 0.323 202 A C -1.081 176.601 177.584 0.164 0.000 1.125 202 A CA -0.832 51.285 52.037 0.133 0.000 0.785 202 A CB 0.972 19.903 19.000 -0.116 0.000 1.221 202 A HN 0.573 nan 8.150 nan 0.000 0.463 203 K N 1.755 122.213 120.400 0.096 0.000 2.427 203 K HA 0.655 4.966 4.320 -0.016 0.000 0.252 203 K C -0.753 175.903 176.600 0.094 0.000 0.931 203 K CA -0.664 55.697 56.287 0.123 0.000 0.793 203 K CB 1.848 34.396 32.500 0.079 0.000 1.211 203 K HN 0.356 nan 8.250 nan 0.000 0.426 204 I N 0.843 121.495 120.570 0.137 0.000 3.718 204 I HA 0.247 4.407 4.170 -0.016 0.000 0.297 204 I C -0.647 175.518 176.117 0.079 0.000 1.220 204 I CA 0.375 61.730 61.300 0.092 0.000 1.381 204 I CB 0.384 38.436 38.000 0.087 0.000 1.238 204 I HN 0.835 nan 8.210 nan 0.000 0.448 209 Y N 2.943 123.291 120.300 0.080 0.000 2.354 209 Y HA 0.636 5.176 4.550 -0.016 0.000 0.322 209 Y C 0.839 176.857 175.900 0.196 0.000 1.253 209 Y CA -0.264 57.908 58.100 0.119 0.000 1.272 209 Y CB 0.847 39.383 38.460 0.126 0.000 1.255 209 Y HN 0.559 nan 8.280 nan 0.000 0.500 210 Q N 0.095 120.097 119.800 0.336 0.000 2.511 210 Q HA 0.499 4.829 4.340 -0.016 0.000 0.289 210 Q C -0.954 175.043 176.000 -0.004 0.000 1.021 210 Q CA -1.040 54.873 55.803 0.182 0.000 0.785 210 Q CB 1.581 30.365 28.738 0.077 0.000 1.472 210 Q HN 0.702 nan 8.270 nan 0.000 0.411 211 S N 0.638 116.082 115.700 -0.426 0.000 2.625 211 S HA 0.583 5.044 4.470 -0.016 0.000 0.262 211 S C 1.003 175.487 174.600 -0.195 0.000 1.223 211 S CA -0.628 57.307 58.200 -0.441 0.000 0.993 211 S CB -0.158 62.629 63.200 -0.689 0.000 1.051 211 S HN 0.692 nan 8.310 nan 0.000 0.562 212 I N -1.787 118.675 120.570 -0.180 0.000 2.764 212 I HA 0.345 4.506 4.170 -0.016 0.000 0.294 212 I C 0.055 175.982 176.117 -0.316 0.000 1.045 212 I CA -1.033 60.104 61.300 -0.271 0.000 1.340 212 I CB 0.255 38.053 38.000 -0.338 0.000 1.436 212 I HN 0.383 nan 8.210 nan 0.000 0.567 213 M N 4.304 123.749 119.600 -0.259 0.000 2.217 213 M HA 0.242 4.712 4.480 -0.016 0.000 0.352 213 M C -0.985 175.180 176.300 -0.225 0.000 1.376 213 M CA 0.351 55.572 55.300 -0.131 0.000 1.107 213 M CB -0.770 31.771 32.600 -0.097 0.000 1.723 213 M HN 0.467 nan 8.290 nan 0.000 0.461 214 Y N 3.020 123.327 120.300 0.011 0.000 2.331 214 Y HA 0.478 5.018 4.550 -0.017 0.000 0.338 214 Y C 0.419 176.287 175.900 -0.054 0.000 0.976 214 Y CA -0.612 57.476 58.100 -0.020 0.000 1.137 214 Y CB 0.849 39.288 38.460 -0.036 0.000 1.172 214 Y HN 0.522 nan 8.280 nan 0.000 0.478 215 I N 4.066 124.662 120.570 0.044 0.000 2.533 215 I HA 0.065 4.226 4.170 -0.016 0.000 0.284 215 I C -0.267 175.803 176.117 -0.078 0.000 1.109 215 I CA -0.339 60.942 61.300 -0.032 0.000 1.412 215 I CB 0.484 38.447 38.000 -0.061 0.000 1.396 215 I HN 0.277 nan 8.210 nan 0.000 0.543 216 V N 8.016 127.878 119.914 -0.087 0.000 2.408 216 V HA 0.138 4.248 4.120 -0.016 0.000 0.267 216 V C 0.131 176.164 176.094 -0.103 0.000 1.047 216 V CA -0.320 61.913 62.300 -0.112 0.000 0.937 216 V CB 1.239 32.988 31.823 -0.124 0.000 0.999 216 V HN 0.400 nan 8.190 nan 0.000 0.472 217 V N 6.508 126.345 119.914 -0.128 0.000 2.350 217 V HA 0.351 4.462 4.120 -0.016 0.000 0.285 217 V C -0.050 176.064 176.094 0.033 0.000 1.014 217 V CA -0.681 61.589 62.300 -0.050 0.000 0.831 217 V CB 1.625 33.407 31.823 -0.067 0.000 1.000 217 V HN 0.577 nan 8.190 nan 0.000 0.433 218 V N 5.497 125.439 119.914 0.047 0.000 2.461 218 V HA 0.424 4.535 4.120 -0.016 0.000 0.275 218 V C 0.104 176.259 176.094 0.102 0.000 1.047 218 V CA -0.370 61.975 62.300 0.074 0.000 0.955 218 V CB 1.614 33.472 31.823 0.058 0.000 0.988 218 V HN 0.630 nan 8.190 nan 0.000 0.471 219 V N 5.312 125.303 119.914 0.128 0.000 2.409 219 V HA 0.855 4.965 4.120 -0.016 0.000 0.290 219 V C 0.465 176.641 176.094 0.136 0.000 1.017 219 V CA 0.125 62.505 62.300 0.133 0.000 0.841 219 V CB 1.247 33.166 31.823 0.162 0.000 1.003 219 V HN 0.955 nan 8.190 nan 0.000 0.426 220 G N 4.705 113.557 108.800 0.086 0.000 2.528 220 G HA2 0.469 4.419 3.960 -0.016 0.000 0.289 220 G HA3 0.469 4.419 3.960 -0.016 0.000 0.289 220 G C -0.359 174.584 174.900 0.072 0.000 1.192 220 G CA 0.319 45.431 45.100 0.021 0.000 0.921 220 G HN 1.298 nan 8.290 nan 0.000 0.512 221 Y N -2.518 117.746 120.300 -0.061 0.000 2.472 221 Y HA 0.437 4.979 4.550 -0.014 0.000 0.283 221 Y C 0.981 176.808 175.900 -0.122 0.000 1.038 221 Y CA -0.869 57.180 58.100 -0.085 0.000 1.126 221 Y CB 0.183 38.600 38.460 -0.070 0.000 1.374 221 Y HN 0.258 nan 8.280 nan 0.000 0.576 222 R N 2.332 122.506 120.500 -0.542 0.000 2.442 222 R HA 0.462 4.792 4.340 -0.016 0.000 0.291 222 R C -0.971 175.085 176.300 -0.407 0.000 1.069 222 R CA -0.033 55.785 56.100 -0.471 0.000 1.022 222 R CB 0.865 30.760 30.300 -0.675 0.000 0.976 222 R HN 0.267 nan 8.270 nan 0.000 0.443 223 I N 3.432 123.832 120.570 -0.284 0.000 2.362 223 I HA 0.119 4.279 4.170 -0.016 0.000 0.289 223 I C 0.432 176.437 176.117 -0.187 0.000 0.994 223 I CA -0.478 60.691 61.300 -0.218 0.000 1.158 223 I CB 1.241 39.183 38.000 -0.098 0.000 1.315 223 I HN 0.654 nan 8.210 nan 0.000 0.451 224 Y N 3.256 123.566 120.300 0.017 0.000 2.114 224 Y HA -0.112 4.429 4.550 -0.014 0.000 0.284 224 Y C 0.416 176.330 175.900 0.023 0.000 1.119 224 Y CA 0.475 58.584 58.100 0.015 0.000 1.108 224 Y CB 0.159 38.628 38.460 0.014 0.000 0.995 224 Y HN 0.582 nan 8.280 nan 0.000 0.491 225 D N -1.907 118.611 120.400 0.198 0.000 2.859 225 D HA 0.380 5.010 4.640 -0.016 0.000 0.223 225 D C -1.607 174.757 176.300 0.107 0.000 1.218 225 D CA -0.586 53.488 54.000 0.123 0.000 0.850 225 D CB 1.574 42.438 40.800 0.108 0.000 1.656 225 D HN -0.179 nan 8.370 nan 0.000 0.484 226 V N 1.355 121.316 119.914 0.077 0.000 2.328 226 V HA 0.539 4.649 4.120 -0.016 0.000 0.278 226 V C -0.307 175.824 176.094 0.062 0.000 1.021 226 V CA -0.638 61.708 62.300 0.076 0.000 0.838 226 V CB 1.285 33.133 31.823 0.042 0.000 0.999 226 V HN 0.573 nan 8.190 nan 0.000 0.447 227 V N 6.679 126.636 119.914 0.073 0.000 2.540 227 V HA 0.513 4.623 4.120 -0.016 0.000 0.302 227 V C -0.136 175.991 176.094 0.054 0.000 1.035 227 V CA -0.564 61.769 62.300 0.055 0.000 0.873 227 V CB 2.004 33.858 31.823 0.052 0.000 0.992 227 V HN 0.644 nan 8.190 nan 0.000 0.428 228 L N 2.936 124.185 121.223 0.044 0.000 2.360 228 L HA 0.711 5.042 4.340 -0.016 0.000 0.271 228 L C 0.221 177.109 176.870 0.030 0.000 1.057 228 L CA -0.086 54.789 54.840 0.058 0.000 0.803 228 L CB 1.881 43.985 42.059 0.074 0.000 1.207 228 L HN 0.678 nan 8.230 nan 0.000 0.445 229 S N 2.153 117.875 115.700 0.037 0.000 2.736 229 S HA 0.568 5.028 4.470 -0.016 0.000 0.285 229 S C -2.679 171.917 174.600 -0.006 0.000 1.163 229 S CA -1.237 56.962 58.200 -0.002 0.000 1.025 229 S CB 1.586 64.786 63.200 0.000 0.000 1.030 229 S HN 0.203 nan 8.310 nan 0.000 0.486 230 P HA 0.225 nan 4.420 nan 0.000 0.274 230 P C 0.602 177.850 177.300 -0.086 0.000 1.231 230 P CA -0.420 62.636 63.100 -0.073 0.000 0.790 230 P CB 0.783 32.445 31.700 -0.064 0.000 0.951 231 S N 0.878 116.459 115.700 -0.198 0.000 2.395 231 S HA -0.040 4.420 4.470 -0.016 0.000 0.225 231 S C 0.542 175.101 174.600 -0.069 0.000 1.027 231 S CA 0.776 58.880 58.200 -0.159 0.000 0.965 231 S CB -0.973 62.097 63.200 -0.216 0.000 0.812 231 S HN 0.737 nan 8.310 nan 0.000 0.482 232 H N -2.159 116.943 119.070 0.054 0.000 2.961 232 H HA 0.657 5.203 4.556 -0.017 0.000 0.371 232 H C 0.234 175.597 175.328 0.058 0.000 1.190 232 H CA -1.185 54.900 56.048 0.061 0.000 1.138 232 H CB 0.604 30.396 29.762 0.049 0.000 1.816 232 H HN 0.405 nan 8.280 nan 0.000 0.551 233 G N 1.416 110.380 108.800 0.273 0.000 2.354 233 G HA2 -0.234 3.716 3.960 -0.016 0.000 0.278 233 G HA3 -0.234 3.716 3.960 -0.016 0.000 0.278 233 G C -0.462 174.534 174.900 0.159 0.000 0.953 233 G CA 0.207 45.420 45.100 0.189 0.000 1.346 233 G HN 0.727 nan 8.290 nan 0.000 0.467 234 I N 1.355 122.011 120.570 0.143 0.000 2.291 234 I HA 0.239 4.399 4.170 -0.016 0.000 0.292 234 I C 0.044 176.220 176.117 0.098 0.000 1.064 234 I CA -0.328 61.023 61.300 0.084 0.000 1.269 234 I CB 0.799 38.812 38.000 0.022 0.000 1.418 234 I HN 0.156 nan 8.210 nan 0.000 0.485 235 E N 8.012 128.255 120.200 0.070 0.000 2.158 235 E HA 0.653 4.993 4.350 -0.016 0.000 0.271 235 E C -0.767 175.812 176.600 -0.034 0.000 0.911 235 E CA -0.542 55.897 56.400 0.065 0.000 0.767 235 E CB 2.828 32.594 29.700 0.109 0.000 1.120 235 E HN 0.472 nan 8.360 nan 0.000 0.405 236 L N 0.913 122.070 121.223 -0.111 0.000 2.359 236 L HA 0.486 4.817 4.340 -0.016 0.000 0.256 236 L C -0.165 176.555 176.870 -0.251 0.000 1.026 236 L CA -0.886 53.867 54.840 -0.146 0.000 0.828 236 L CB 2.212 44.209 42.059 -0.103 0.000 1.406 236 L HN 0.489 nan 8.230 nan 0.000 0.413 237 S N -0.144 115.448 115.700 -0.181 0.000 2.536 237 S HA 0.625 5.086 4.470 -0.016 0.000 0.298 237 S C -0.462 174.080 174.600 -0.096 0.000 1.083 237 S CA -0.797 57.302 58.200 -0.168 0.000 0.995 237 S CB 1.843 64.963 63.200 -0.133 0.000 1.058 237 S HN 0.258 nan 8.310 nan 0.000 0.488 238 V N 3.100 122.972 119.914 -0.069 0.000 2.678 238 V HA 0.331 4.441 4.120 -0.016 0.000 0.304 238 V C 1.787 177.855 176.094 -0.044 0.000 1.086 238 V CA 2.045 64.319 62.300 -0.044 0.000 1.246 238 V CB -0.295 31.515 31.823 -0.022 0.000 0.861 238 V HN 1.641 nan 8.190 nan 0.000 0.491 239 G N 3.290 112.063 108.800 -0.045 0.000 2.279 239 G HA2 -0.185 3.765 3.960 -0.016 0.000 0.223 239 G HA3 -0.185 3.765 3.960 -0.016 0.000 0.223 239 G C 0.186 175.054 174.900 -0.052 0.000 1.015 239 G CA 0.139 45.212 45.100 -0.044 0.000 0.621 239 G HN 0.643 nan 8.290 nan 0.000 0.506 240 E N 0.809 120.973 120.200 -0.060 0.000 2.425 240 E HA 0.325 4.665 4.350 -0.016 0.000 0.258 240 E C 0.233 176.788 176.600 -0.074 0.000 1.151 240 E CA -0.006 56.355 56.400 -0.065 0.000 0.958 240 E CB 0.590 30.247 29.700 -0.072 0.000 0.968 240 E HN 0.309 nan 8.360 nan 0.000 0.451 241 K N 1.883 122.239 120.400 -0.075 0.000 2.227 241 K HA 0.216 4.526 4.320 -0.016 0.000 0.280 241 K C -1.043 175.496 176.600 -0.102 0.000 1.041 241 K CA -0.544 55.691 56.287 -0.086 0.000 0.905 241 K CB 0.549 33.004 32.500 -0.075 0.000 1.068 241 K HN 0.192 nan 8.250 nan 0.000 0.470 242 L N 5.246 126.391 121.223 -0.130 0.000 2.282 242 L HA 0.404 4.734 4.340 -0.016 0.000 0.288 242 L C -1.464 175.307 176.870 -0.166 0.000 1.033 242 L CA -0.333 54.409 54.840 -0.163 0.000 0.807 242 L CB 1.676 43.603 42.059 -0.220 0.000 1.209 242 L HN 0.356 nan 8.230 nan 0.000 0.423 243 V N 6.676 126.502 119.914 -0.147 0.000 2.419 243 V HA 0.400 4.510 4.120 -0.016 0.000 0.287 243 V C -0.685 175.341 176.094 -0.115 0.000 1.017 243 V CA -0.459 61.761 62.300 -0.133 0.000 0.844 243 V CB 1.467 33.233 31.823 -0.094 0.000 1.011 243 V HN 0.535 nan 8.190 nan 0.000 0.429 244 L N 4.753 125.896 121.223 -0.133 0.000 2.282 244 L HA 0.563 4.893 4.340 -0.016 0.000 0.288 244 L C -0.042 176.854 176.870 0.043 0.000 1.033 244 L CA -0.052 54.772 54.840 -0.027 0.000 0.807 244 L CB 1.493 43.568 42.059 0.026 0.000 1.209 244 L HN 0.539 nan 8.230 nan 0.000 0.423 245 N N 2.005 120.760 118.700 0.092 0.000 2.469 245 N HA 0.323 5.053 4.740 -0.016 0.000 0.253 245 N C -1.085 174.520 175.510 0.159 0.000 0.970 245 N CA -0.204 52.907 53.050 0.102 0.000 0.940 245 N CB 1.127 39.641 38.487 0.043 0.000 1.128 245 N HN 0.504 nan 8.380 nan 0.000 0.503 246 c N 2.467 121.195 118.600 0.213 0.000 2.330 246 c HA 0.664 5.225 4.570 -0.016 0.000 0.344 246 c C -0.187 173.959 174.090 0.093 0.000 1.273 246 c CA 0.008 56.410 56.329 0.121 0.000 1.879 246 c CB -0.582 41.932 42.510 0.007 0.000 2.376 246 c HN 0.650 nan 8.230 nan 0.000 0.534 247 T N 4.803 119.440 114.554 0.139 0.000 2.841 247 T HA 0.666 5.006 4.350 -0.016 0.000 0.285 247 T C -0.492 174.355 174.700 0.245 0.000 0.991 247 T CA -0.187 62.031 62.100 0.198 0.000 0.966 247 T CB 1.379 70.326 68.868 0.131 0.000 0.962 247 T HN 0.953 nan 8.240 nan 0.000 0.438 248 A N 3.908 126.948 122.820 0.366 0.000 2.318 248 A HA 0.780 5.090 4.320 -0.016 0.000 0.324 248 A C -0.118 177.663 177.584 0.328 0.000 1.170 248 A CA -0.839 51.382 52.037 0.307 0.000 0.810 248 A CB 0.783 19.936 19.000 0.255 0.000 1.198 248 A HN 0.777 nan 8.150 nan 0.000 0.484 249 R N 1.312 121.957 120.500 0.240 0.000 2.445 249 R HA 0.664 4.994 4.340 -0.016 0.000 0.308 249 R C -0.590 175.869 176.300 0.265 0.000 0.961 249 R CA -0.315 55.929 56.100 0.240 0.000 0.862 249 R CB 2.061 32.481 30.300 0.201 0.000 1.144 249 R HN 0.863 nan 8.270 nan 0.000 0.447 250 T N -1.557 113.147 114.554 0.250 0.000 2.883 250 T HA 0.289 4.629 4.350 -0.016 0.000 0.296 250 T C -0.058 174.676 174.700 0.056 0.000 1.117 250 T CA -1.198 60.924 62.100 0.037 0.000 1.006 250 T CB 1.707 70.662 68.868 0.145 0.000 1.191 250 T HN 0.619 nan 8.240 nan 0.000 0.508 251 E N 1.154 121.215 120.200 -0.232 0.000 2.435 251 E HA 0.405 4.746 4.350 -0.016 0.000 0.254 251 E C -0.395 176.221 176.600 0.027 0.000 1.289 251 E CA -0.911 55.474 56.400 -0.024 0.000 0.983 251 E CB 0.314 29.908 29.700 -0.176 0.000 1.010 251 E HN 0.551 nan 8.360 nan 0.000 0.509 252 L N 0.759 122.008 121.223 0.043 0.000 2.476 252 L HA 0.052 4.382 4.340 -0.016 0.000 0.255 252 L C 0.545 177.441 176.870 0.043 0.000 1.218 252 L CA -0.296 54.576 54.840 0.053 0.000 0.819 252 L CB -0.109 41.981 42.059 0.051 0.000 1.119 252 L HN 0.683 nan 8.230 nan 0.000 0.485 253 N N -0.723 118.016 118.700 0.065 0.000 2.735 253 N HA -0.160 4.571 4.740 -0.016 0.000 0.248 253 N C -1.067 174.481 175.510 0.063 0.000 1.083 253 N CA 0.390 53.480 53.050 0.066 0.000 0.703 253 N CB -1.149 37.373 38.487 0.058 0.000 1.005 253 N HN 0.232 nan 8.380 nan 0.000 0.550 254 V N -0.507 119.461 119.914 0.090 0.000 2.555 254 V HA 0.844 4.954 4.120 -0.016 0.000 0.302 254 V C 0.868 177.007 176.094 0.076 0.000 1.038 254 V CA -0.433 61.901 62.300 0.058 0.000 0.887 254 V CB 2.167 34.013 31.823 0.039 0.000 0.991 254 V HN 0.283 nan 8.190 nan 0.000 0.434 255 G N 3.554 112.303 108.800 -0.085 0.000 2.481 255 G HA2 0.820 4.770 3.960 -0.016 0.000 0.315 255 G HA3 0.820 4.770 3.960 -0.016 0.000 0.315 255 G C -1.372 173.247 174.900 -0.469 0.000 1.231 255 G CA -0.584 44.366 45.100 -0.249 0.000 0.968 255 G HN 0.571 nan 8.290 nan 0.000 0.482 256 I N 0.771 120.896 120.570 -0.741 0.000 2.545 256 I HA 0.291 4.452 4.170 -0.016 0.000 0.292 256 I C -1.089 174.688 176.117 -0.567 0.000 1.040 256 I CA -0.784 60.075 61.300 -0.735 0.000 1.068 256 I CB 2.563 39.914 38.000 -1.081 0.000 1.251 256 I HN 0.407 nan 8.210 nan 0.000 0.424 257 D N 6.057 126.193 120.400 -0.439 0.000 2.217 257 D HA 0.336 4.966 4.640 -0.016 0.000 0.243 257 D C -1.287 174.813 176.300 -0.334 0.000 1.054 257 D CA -0.298 53.539 54.000 -0.272 0.000 0.838 257 D CB 1.212 41.934 40.800 -0.129 0.000 1.162 257 D HN 0.156 nan 8.370 nan 0.000 0.472 258 F N 2.258 122.204 119.950 -0.007 0.000 2.385 258 F HA 0.336 4.854 4.527 -0.015 0.000 0.336 258 F C 0.479 176.309 175.800 0.049 0.000 1.100 258 F CA -0.690 57.315 58.000 0.008 0.000 1.116 258 F CB 1.206 40.280 39.000 0.123 0.000 1.166 258 F HN 0.251 nan 8.300 nan 0.000 0.511 259 N N 2.218 121.017 118.700 0.166 0.000 2.480 259 N HA 0.286 5.016 4.740 -0.016 0.000 0.289 259 N C -1.683 173.861 175.510 0.057 0.000 1.073 259 N CA -0.552 52.580 53.050 0.137 0.000 0.885 259 N CB 1.059 39.574 38.487 0.046 0.000 1.421 259 N HN 0.413 nan 8.380 nan 0.000 0.503 260 W N 0.943 122.265 121.300 0.036 0.000 2.359 260 W HA 0.493 5.147 4.660 -0.011 0.000 0.344 260 W C 0.345 176.738 176.519 -0.210 0.000 1.170 260 W CA -0.236 57.108 57.345 -0.002 0.000 1.296 260 W CB 0.964 30.496 29.460 0.121 0.000 1.197 260 W HN 0.298 nan 8.180 nan 0.000 0.618 261 E N 2.101 122.321 120.200 0.034 0.000 2.260 261 E HA 0.398 4.739 4.350 -0.016 0.000 0.266 261 E C -1.707 174.776 176.600 -0.194 0.000 0.887 261 E CA -0.822 55.450 56.400 -0.214 0.000 0.777 261 E CB 0.705 30.331 29.700 -0.123 0.000 1.205 261 E HN 0.324 nan 8.360 nan 0.000 0.414 262 Y N 1.844 122.042 120.300 -0.169 0.000 2.588 262 Y HA 0.602 5.145 4.550 -0.013 0.000 0.343 262 Y C -2.084 173.586 175.900 -0.384 0.000 1.065 262 Y CA -2.541 55.239 58.100 -0.533 0.000 1.038 262 Y CB 0.991 38.995 38.460 -0.759 0.000 1.297 262 Y HN 0.249 nan 8.280 nan 0.000 0.467 263 P HA -0.179 nan 4.420 nan 0.000 0.214 263 P C 0.347 177.658 177.300 0.018 0.000 1.169 263 P CA 2.287 65.332 63.100 -0.092 0.000 0.908 263 P CB -0.096 31.541 31.700 -0.105 0.000 0.791 264 S N -1.259 114.477 115.700 0.060 0.000 3.483 264 S HA 0.250 4.710 4.470 -0.016 0.000 0.274 264 S C 0.974 175.703 174.600 0.214 0.000 1.289 264 S CA -0.435 57.812 58.200 0.080 0.000 0.938 264 S CB -0.253 62.949 63.200 0.003 0.000 1.453 264 S HN -0.108 nan 8.310 nan 0.000 0.494 265 S N 1.578 117.393 115.700 0.191 0.000 2.555 265 S HA 0.108 4.568 4.470 -0.016 0.000 0.230 265 S C 1.382 176.084 174.600 0.169 0.000 0.978 265 S CA 0.651 58.973 58.200 0.203 0.000 0.934 265 S CB -0.414 62.819 63.200 0.056 0.000 0.766 265 S HN 0.995 nan 8.310 nan 0.000 0.533 266 K N 2.176 122.645 120.400 0.116 0.000 2.382 266 K HA 0.048 4.358 4.320 -0.016 0.000 0.286 266 K C -0.263 176.405 176.600 0.113 0.000 1.062 266 K CA -0.027 56.319 56.287 0.099 0.000 1.000 266 K CB -0.727 31.808 32.500 0.057 0.000 0.954 266 K HN 0.502 nan 8.250 nan 0.000 0.470 267 H N 1.952 121.044 119.070 0.036 0.000 2.975 267 H HA 0.342 4.888 4.556 -0.017 0.000 0.303 267 H C 0.008 175.333 175.328 -0.006 0.000 1.023 267 H CA 1.422 57.483 56.048 0.022 0.000 1.473 267 H CB 0.636 30.413 29.762 0.024 0.000 1.498 267 H HN 0.836 nan 8.280 nan 0.000 0.549 268 Q N 2.311 121.963 119.800 -0.248 0.000 2.650 268 Q HA 0.366 4.696 4.340 -0.016 0.000 0.239 268 Q C 0.345 176.203 176.000 -0.237 0.000 0.893 268 Q CA 0.030 55.733 55.803 -0.166 0.000 0.755 268 Q CB -0.747 27.936 28.738 -0.092 0.000 1.349 268 Q HN 1.181 nan 8.270 nan 0.000 0.461 269 H N 0.101 119.046 119.070 -0.208 0.000 2.770 269 H HA -0.157 4.390 4.556 -0.016 0.000 0.309 269 H C 0.082 175.269 175.328 -0.236 0.000 1.206 269 H CA 1.402 57.347 56.048 -0.172 0.000 1.147 269 H CB -2.092 27.599 29.762 -0.117 0.000 1.422 269 H HN 0.820 nan 8.280 nan 0.000 0.420 270 K N 0.292 120.469 120.400 -0.372 0.000 2.098 270 K HA 0.720 5.031 4.320 -0.016 0.000 0.261 270 K C 0.243 176.728 176.600 -0.192 0.000 0.987 270 K CA -0.514 55.558 56.287 -0.358 0.000 0.916 270 K CB 2.101 34.292 32.500 -0.514 0.000 1.039 270 K HN 0.520 nan 8.250 nan 0.000 0.455 271 K N 1.979 122.269 120.400 -0.182 0.000 2.550 271 K HA 0.324 4.635 4.320 -0.016 0.000 0.252 271 K C -2.110 174.397 176.600 -0.154 0.000 0.943 271 K CA -0.709 55.508 56.287 -0.117 0.000 0.806 271 K CB 1.225 33.663 32.500 -0.104 0.000 1.289 271 K HN 0.325 nan 8.250 nan 0.000 0.435 272 L N 4.521 125.685 121.223 -0.098 0.000 2.406 272 L HA 0.550 4.880 4.340 -0.016 0.000 0.272 272 L C -1.710 175.132 176.870 -0.047 0.000 0.980 272 L CA -0.609 54.160 54.840 -0.118 0.000 0.831 272 L CB 2.041 44.050 42.059 -0.085 0.000 1.253 272 L HN 0.382 nan 8.230 nan 0.000 0.406 273 V N 4.648 124.529 119.914 -0.054 0.000 2.483 273 V HA 0.588 4.698 4.120 -0.016 0.000 0.297 273 V C -0.706 175.393 176.094 0.008 0.000 1.027 273 V CA -0.824 61.471 62.300 -0.009 0.000 0.855 273 V CB 1.872 33.686 31.823 -0.016 0.000 0.995 273 V HN 0.716 nan 8.190 nan 0.000 0.424 274 N N 4.190 122.929 118.700 0.064 0.000 2.400 274 N HA 0.644 5.375 4.740 -0.016 0.000 0.288 274 N C -0.491 175.107 175.510 0.147 0.000 1.024 274 N CA -0.552 52.570 53.050 0.119 0.000 0.894 274 N CB 2.343 40.972 38.487 0.237 0.000 1.173 274 N HN 0.592 nan 8.380 nan 0.000 0.487 275 R N 0.167 120.769 120.500 0.170 0.000 2.837 275 R HA 0.398 4.728 4.340 -0.016 0.000 0.271 275 R C -1.336 175.086 176.300 0.204 0.000 0.993 275 R CA -0.738 55.453 56.100 0.151 0.000 0.931 275 R CB 1.788 32.141 30.300 0.088 0.000 1.206 275 R HN 0.414 nan 8.270 nan 0.000 0.474 276 D N 2.299 122.783 120.400 0.140 0.000 2.303 276 D HA 0.319 4.949 4.640 -0.016 0.000 0.236 276 D C -0.621 175.687 176.300 0.014 0.000 1.068 276 D CA -0.213 53.836 54.000 0.083 0.000 0.830 276 D CB 1.304 42.151 40.800 0.080 0.000 1.109 276 D HN 0.228 nan 8.370 nan 0.000 0.496 277 L N 2.176 123.376 121.223 -0.038 0.000 2.334 277 L HA 0.418 4.748 4.340 -0.016 0.000 0.275 277 L C 0.579 177.399 176.870 -0.083 0.000 1.036 277 L CA -0.996 53.819 54.840 -0.041 0.000 0.807 277 L CB 1.317 43.361 42.059 -0.025 0.000 1.231 277 L HN -0.083 nan 8.230 nan 0.000 0.438 278 K N 1.622 121.991 120.400 -0.053 0.000 2.266 278 K HA 0.169 4.480 4.320 -0.016 0.000 0.274 278 K C 1.065 177.634 176.600 -0.052 0.000 1.090 278 K CA -0.137 56.117 56.287 -0.055 0.000 0.925 278 K CB 1.249 33.731 32.500 -0.029 0.000 1.225 278 K HN 0.774 nan 8.250 nan 0.000 0.458 279 T N -0.440 114.071 114.554 -0.071 0.000 2.665 279 T HA -0.216 4.124 4.350 -0.016 0.000 0.268 279 T C 0.837 175.519 174.700 -0.032 0.000 1.035 279 T CA 0.940 63.010 62.100 -0.051 0.000 1.151 279 T CB -0.288 68.549 68.868 -0.053 0.000 0.862 279 T HN 0.488 nan 8.240 nan 0.000 0.438 280 Q N 2.312 122.096 119.800 -0.027 0.000 2.264 280 Q HA 0.217 4.547 4.340 -0.016 0.000 0.296 280 Q C 1.104 177.096 176.000 -0.014 0.000 1.103 280 Q CA 0.809 56.603 55.803 -0.016 0.000 0.967 280 Q CB 0.528 29.260 28.738 -0.011 0.000 1.090 280 Q HN 0.558 nan 8.270 nan 0.000 0.379 281 S N 3.129 118.822 115.700 -0.011 0.000 1.988 281 S HA -0.357 4.104 4.470 -0.016 0.000 0.231 281 S C 1.238 175.833 174.600 -0.009 0.000 0.994 281 S CA 3.681 61.874 58.200 -0.012 0.000 1.876 281 S CB -1.578 61.612 63.200 -0.016 0.000 2.008 281 S HN 2.092 nan 8.310 nan 0.000 0.530 282 G N 0.400 109.195 108.800 -0.008 0.000 2.175 282 G HA2 -0.301 3.650 3.960 -0.016 0.000 0.244 282 G HA3 -0.301 3.650 3.960 -0.016 0.000 0.244 282 G C 1.425 176.324 174.900 -0.003 0.000 0.982 282 G CA 1.710 46.808 45.100 -0.003 0.000 0.641 282 G HN 1.910 nan 8.290 nan 0.000 0.527 283 S N 0.194 115.889 115.700 -0.009 0.000 2.519 283 S HA -0.199 4.261 4.470 -0.016 0.000 0.534 283 S C 1.099 175.696 174.600 -0.004 0.000 0.936 283 S CA 2.239 60.432 58.200 -0.012 0.000 3.342 283 S CB -0.212 62.976 63.200 -0.020 0.000 2.311 283 S HN 0.762 nan 8.310 nan 0.000 0.408 284 E N 0.581 120.782 120.200 0.003 0.000 3.625 284 E HA 0.253 4.593 4.350 -0.016 0.000 0.166 284 E C -0.402 176.236 176.600 0.062 0.000 0.978 284 E CA -0.096 56.321 56.400 0.027 0.000 1.429 284 E CB 0.737 30.451 29.700 0.024 0.000 1.100 284 E HN 0.662 nan 8.360 nan 0.000 0.428 285 M N -1.685 117.944 119.600 0.048 0.000 2.755 285 M HA 0.581 5.051 4.480 -0.016 0.000 0.273 285 M C -1.801 174.507 176.300 0.014 0.000 1.278 285 M CA -0.885 54.465 55.300 0.085 0.000 0.819 285 M CB 2.516 35.196 32.600 0.133 0.000 1.694 285 M HN -0.278 nan 8.290 nan 0.000 0.460 286 K N 1.391 121.789 120.400 -0.004 0.000 2.324 286 K HA 0.527 4.837 4.320 -0.016 0.000 0.253 286 K C -1.538 174.855 176.600 -0.345 0.000 0.932 286 K CA -0.680 55.480 56.287 -0.212 0.000 0.799 286 K CB 2.729 35.117 32.500 -0.186 0.000 1.154 286 K HN 0.658 nan 8.250 nan 0.000 0.425 287 K N 3.858 123.941 120.400 -0.528 0.000 2.413 287 K HA 0.373 4.683 4.320 -0.016 0.000 0.257 287 K C -1.540 174.768 176.600 -0.487 0.000 0.946 287 K CA -0.506 55.573 56.287 -0.346 0.000 0.823 287 K CB 0.678 33.103 32.500 -0.125 0.000 1.109 287 K HN 0.323 nan 8.250 nan 0.000 0.427 288 F N 3.911 123.949 119.950 0.148 0.000 2.508 288 F HA 0.485 5.003 4.527 -0.014 0.000 0.325 288 F C -0.542 175.428 175.800 0.283 0.000 1.090 288 F CA -1.199 56.939 58.000 0.230 0.000 0.945 288 F CB 1.572 40.737 39.000 0.275 0.000 1.156 288 F HN 0.274 nan 8.300 nan 0.000 0.463 289 L N 2.266 123.724 121.223 0.392 0.000 2.376 289 L HA 0.649 4.980 4.340 -0.016 0.000 0.275 289 L C -0.742 176.098 176.870 -0.049 0.000 0.987 289 L CA -0.161 54.773 54.840 0.158 0.000 0.828 289 L CB 1.735 43.852 42.059 0.096 0.000 1.249 289 L HN 0.534 nan 8.230 nan 0.000 0.409 290 S N 2.734 118.203 115.700 -0.384 0.000 2.454 290 S HA 0.810 5.271 4.470 -0.016 0.000 0.306 290 S C -0.747 173.816 174.600 -0.062 0.000 1.100 290 S CA -0.296 57.648 58.200 -0.426 0.000 1.087 290 S CB 0.967 63.533 63.200 -1.057 0.000 1.019 290 S HN 0.735 nan 8.310 nan 0.000 0.480 291 T N 5.260 119.763 114.554 -0.085 0.000 2.892 291 T HA 0.364 4.704 4.350 -0.016 0.000 0.311 291 T C -0.640 173.898 174.700 -0.270 0.000 1.033 291 T CA -0.389 61.643 62.100 -0.113 0.000 0.991 291 T CB 0.796 69.618 68.868 -0.077 0.000 0.981 291 T HN 0.534 nan 8.240 nan 0.000 0.457 292 L N 3.537 124.482 121.223 -0.463 0.000 2.371 292 L HA 0.657 4.987 4.340 -0.016 0.000 0.272 292 L C -0.136 176.526 176.870 -0.347 0.000 1.124 292 L CA 0.621 55.106 54.840 -0.591 0.000 0.816 292 L CB 1.047 42.529 42.059 -0.961 0.000 1.129 292 L HN 0.583 nan 8.230 nan 0.000 0.448 293 T N 6.024 120.397 114.554 -0.303 0.000 3.011 293 T HA 0.561 4.901 4.350 -0.016 0.000 0.303 293 T C -0.761 173.804 174.700 -0.225 0.000 0.997 293 T CA -0.198 61.768 62.100 -0.222 0.000 1.007 293 T CB 0.732 69.503 68.868 -0.163 0.000 1.017 293 T HN 0.387 nan 8.240 nan 0.000 0.443 294 I N 2.583 123.030 120.570 -0.205 0.000 2.418 294 I HA 0.311 4.471 4.170 -0.016 0.000 0.287 294 I C 0.901 176.935 176.117 -0.139 0.000 1.008 294 I CA -0.697 60.492 61.300 -0.187 0.000 1.104 294 I CB 1.947 39.830 38.000 -0.194 0.000 1.264 294 I HN 0.562 nan 8.210 nan 0.000 0.438 295 D N 4.581 124.909 120.400 -0.119 0.000 2.123 295 D HA -0.015 4.615 4.640 -0.016 0.000 0.200 295 D C 1.031 177.283 176.300 -0.079 0.000 0.976 295 D CA 0.983 54.928 54.000 -0.091 0.000 0.831 295 D CB 0.534 41.288 40.800 -0.076 0.000 0.974 295 D HN 0.688 nan 8.370 nan 0.000 0.469 296 G N 1.130 109.882 108.800 -0.079 0.000 4.160 296 G HA2 0.434 4.384 3.960 -0.016 0.000 0.341 296 G HA3 0.434 4.384 3.960 -0.016 0.000 0.341 296 G C 0.038 174.899 174.900 -0.066 0.000 1.510 296 G CA -0.368 44.693 45.100 -0.065 0.000 1.011 296 G HN 0.110 nan 8.290 nan 0.000 0.491 297 V N 0.895 120.765 119.914 -0.072 0.000 2.814 297 V HA 0.592 4.702 4.120 -0.016 0.000 0.307 297 V C 0.515 176.583 176.094 -0.043 0.000 1.089 297 V CA 0.292 62.554 62.300 -0.064 0.000 1.212 297 V CB 0.217 31.997 31.823 -0.072 0.000 0.912 297 V HN 0.673 nan 8.190 nan 0.000 0.497 298 T N 1.738 116.275 114.554 -0.029 0.000 2.907 298 T HA 0.526 4.867 4.350 -0.016 0.000 0.290 298 T C 0.680 175.384 174.700 0.007 0.000 1.066 298 T CA -0.891 61.201 62.100 -0.012 0.000 1.012 298 T CB 1.886 70.747 68.868 -0.012 0.000 1.184 298 T HN 0.566 nan 8.240 nan 0.000 0.522 299 R N 0.367 120.879 120.500 0.020 0.000 2.237 299 R HA -0.043 4.288 4.340 -0.016 0.000 0.219 299 R C 2.561 178.888 176.300 0.044 0.000 1.080 299 R CA 1.289 57.414 56.100 0.042 0.000 0.995 299 R CB -0.376 29.955 30.300 0.051 0.000 0.875 299 R HN 0.842 nan 8.270 nan 0.000 0.462 300 S N 0.803 116.521 115.700 0.030 0.000 2.402 300 S HA -0.115 4.345 4.470 -0.016 0.000 0.229 300 S C 1.065 175.682 174.600 0.027 0.000 1.021 300 S CA 1.226 59.442 58.200 0.027 0.000 0.974 300 S CB -0.071 63.139 63.200 0.017 0.000 0.800 300 S HN 0.204 nan 8.310 nan 0.000 0.484 301 D N 1.291 121.709 120.400 0.030 0.000 2.363 301 D HA 0.019 4.649 4.640 -0.016 0.000 0.220 301 D C 0.840 177.210 176.300 0.117 0.000 0.994 301 D CA 0.348 54.383 54.000 0.059 0.000 0.890 301 D CB -0.400 40.425 40.800 0.043 0.000 0.906 301 D HN 0.579 nan 8.370 nan 0.000 0.530 302 Q N 0.649 120.494 119.800 0.075 0.000 2.289 302 Q HA 0.371 4.702 4.340 -0.016 0.000 0.273 302 Q C 0.253 176.230 176.000 -0.039 0.000 1.029 302 Q CA 0.267 56.107 55.803 0.062 0.000 0.896 302 Q CB 0.456 29.263 28.738 0.114 0.000 1.182 302 Q HN 0.265 nan 8.270 nan 0.000 0.385 303 G N 2.531 111.166 108.800 -0.275 0.000 2.368 303 G HA2 0.052 4.003 3.960 -0.016 0.000 0.269 303 G HA3 0.052 4.003 3.960 -0.016 0.000 0.269 303 G C -2.079 172.435 174.900 -0.644 0.000 1.291 303 G CA -0.856 43.895 45.100 -0.581 0.000 0.903 303 G HN 0.596 nan 8.290 nan 0.000 0.483 304 L N 0.585 121.609 121.223 -0.331 0.000 2.290 304 L HA 0.742 5.072 4.340 -0.016 0.000 0.284 304 L C -1.178 175.695 176.870 0.005 0.000 1.078 304 L CA -0.679 54.116 54.840 -0.075 0.000 0.815 304 L CB 0.457 42.533 42.059 0.030 0.000 1.162 304 L HN 0.447 nan 8.230 nan 0.000 0.435 305 Y N 2.842 123.168 120.300 0.042 0.000 2.334 305 Y HA 0.490 5.030 4.550 -0.016 0.000 0.336 305 Y C 0.026 176.020 175.900 0.157 0.000 0.960 305 Y CA -0.764 57.446 58.100 0.184 0.000 1.164 305 Y CB 1.643 40.249 38.460 0.244 0.000 1.155 305 Y HN 0.512 nan 8.280 nan 0.000 0.478 306 T N 2.207 116.879 114.554 0.197 0.000 2.833 306 T HA 0.247 4.587 4.350 -0.016 0.000 0.297 306 T C -0.718 173.893 174.700 -0.149 0.000 1.015 306 T CA -0.564 61.553 62.100 0.029 0.000 0.963 306 T CB 0.427 69.293 68.868 -0.002 0.000 0.955 306 T HN 0.730 nan 8.240 nan 0.000 0.449 307 c N 4.216 122.557 118.600 -0.431 0.000 2.285 307 c HA 0.824 5.385 4.570 -0.016 0.000 0.335 307 c C 0.597 174.426 174.090 -0.435 0.000 1.267 307 c CA -0.424 55.338 56.329 -0.945 0.000 1.762 307 c CB -1.754 39.847 42.510 -1.516 0.000 2.365 307 c HN 1.014 nan 8.230 nan 0.000 0.527 308 A N 5.157 127.784 122.820 -0.322 0.000 2.304 308 A HA 0.818 5.129 4.320 -0.016 0.000 0.323 308 A C -0.063 177.460 177.584 -0.103 0.000 1.195 308 A CA -0.167 51.778 52.037 -0.153 0.000 0.826 308 A CB 0.838 19.770 19.000 -0.113 0.000 1.184 308 A HN 1.763 nan 8.150 nan 0.000 0.496 309 A N 2.051 124.794 122.820 -0.129 0.000 2.288 309 A HA 0.720 5.030 4.320 -0.016 0.000 0.320 309 A C -0.078 177.353 177.584 -0.255 0.000 1.217 309 A CA -0.390 51.478 52.037 -0.282 0.000 0.840 309 A CB 0.687 19.551 19.000 -0.226 0.000 1.179 309 A HN 0.871 nan 8.150 nan 0.000 0.504 310 S N 1.462 116.969 115.700 -0.322 0.000 2.605 310 S HA 0.594 5.054 4.470 -0.016 0.000 0.308 310 S C -0.336 174.117 174.600 -0.245 0.000 1.113 310 S CA -0.522 57.545 58.200 -0.223 0.000 1.049 310 S CB 1.351 64.451 63.200 -0.166 0.000 1.001 310 S HN 1.144 nan 8.310 nan 0.000 0.480 311 S N 1.966 117.558 115.700 -0.180 0.000 2.733 311 S HA 0.767 5.227 4.470 -0.016 0.000 0.307 311 S C 0.864 175.422 174.600 -0.070 0.000 1.127 311 S CA -0.065 58.040 58.200 -0.157 0.000 1.097 311 S CB 0.715 63.817 63.200 -0.165 0.000 1.003 311 S HN 1.392 nan 8.310 nan 0.000 0.477 312 G N 3.356 112.115 108.800 -0.068 0.000 2.846 312 G HA2 -0.348 3.602 3.960 -0.016 0.000 0.317 312 G HA3 -0.348 3.602 3.960 -0.016 0.000 0.317 312 G C 0.545 175.408 174.900 -0.062 0.000 1.210 312 G CA 0.650 45.724 45.100 -0.043 0.000 0.972 312 G HN 1.188 nan 8.290 nan 0.000 0.567 313 L N 0.061 121.251 121.223 -0.055 0.000 2.445 313 L HA 0.571 4.901 4.340 -0.016 0.000 0.207 313 L C 1.777 178.614 176.870 -0.056 0.000 1.053 313 L CA 0.572 55.369 54.840 -0.071 0.000 0.841 313 L CB 0.015 42.016 42.059 -0.097 0.000 1.074 313 L HN 0.657 nan 8.230 nan 0.000 0.479 314 M N 1.145 120.730 119.600 -0.025 0.000 2.251 314 M HA 0.032 4.503 4.480 -0.016 0.000 0.343 314 M C -0.997 175.276 176.300 -0.046 0.000 1.245 314 M CA 1.051 56.344 55.300 -0.011 0.000 1.061 314 M CB 0.256 32.892 32.600 0.060 0.000 1.723 314 M HN 0.108 nan 8.290 nan 0.000 0.449 315 T N 5.913 120.438 114.554 -0.048 0.000 2.991 315 T HA 0.423 4.763 4.350 -0.016 0.000 0.303 315 T C -1.168 173.501 174.700 -0.051 0.000 1.015 315 T CA -0.839 61.221 62.100 -0.066 0.000 1.007 315 T CB 1.473 70.300 68.868 -0.069 0.000 1.034 315 T HN 0.593 nan 8.240 nan 0.000 0.446 316 K N 2.535 122.900 120.400 -0.058 0.000 2.270 316 K HA 0.585 4.895 4.320 -0.016 0.000 0.255 316 K C -0.619 175.954 176.600 -0.045 0.000 0.936 316 K CA -0.897 55.367 56.287 -0.038 0.000 0.809 316 K CB 2.291 34.779 32.500 -0.021 0.000 1.131 316 K HN 0.358 nan 8.250 nan 0.000 0.427 317 K N 1.540 121.919 120.400 -0.036 0.000 2.208 317 K HA 0.389 4.699 4.320 -0.016 0.000 0.247 317 K C -0.806 175.776 176.600 -0.029 0.000 0.953 317 K CA -0.892 55.366 56.287 -0.048 0.000 0.837 317 K CB 1.407 33.881 32.500 -0.044 0.000 1.131 317 K HN 0.386 nan 8.250 nan 0.000 0.431 318 N N 0.085 118.758 118.700 -0.045 0.000 2.396 318 N HA 0.388 5.118 4.740 -0.016 0.000 0.275 318 N C -1.989 173.518 175.510 -0.006 0.000 1.218 318 N CA -0.500 52.542 53.050 -0.012 0.000 0.812 318 N CB 1.972 40.459 38.487 0.000 0.000 1.592 318 N HN 0.593 nan 8.380 nan 0.000 0.480 319 S N -0.090 115.638 115.700 0.046 0.000 2.588 319 S HA 0.808 5.268 4.470 -0.016 0.000 0.275 319 S C -0.940 173.739 174.600 0.132 0.000 1.130 319 S CA -0.632 57.624 58.200 0.093 0.000 0.855 319 S CB 1.915 65.174 63.200 0.098 0.000 1.116 319 S HN 0.569 nan 8.310 nan 0.000 0.472 320 T N 0.383 115.045 114.554 0.180 0.000 2.864 320 T HA 0.631 4.971 4.350 -0.016 0.000 0.299 320 T C -2.004 172.850 174.700 0.256 0.000 1.166 320 T CA -0.608 61.612 62.100 0.199 0.000 1.007 320 T CB 1.140 70.098 68.868 0.149 0.000 1.219 320 T HN 0.592 nan 8.240 nan 0.000 0.506 321 F N 3.279 123.310 119.950 0.135 0.000 2.404 321 F HA 0.670 5.186 4.527 -0.018 0.000 0.354 321 F C -0.453 175.412 175.800 0.109 0.000 1.122 321 F CA -0.455 57.635 58.000 0.149 0.000 1.080 321 F CB 1.053 40.123 39.000 0.118 0.000 1.131 321 F HN 0.289 nan 8.300 nan 0.000 0.471 322 V N 7.297 127.174 119.914 -0.061 0.000 2.350 322 V HA 0.403 4.513 4.120 -0.016 0.000 0.276 322 V C -0.099 176.047 176.094 0.088 0.000 1.028 322 V CA -0.627 61.651 62.300 -0.036 0.000 0.860 322 V CB 1.303 32.923 31.823 -0.339 0.000 0.990 322 V HN 0.655 nan 8.190 nan 0.000 0.453 323 R N 3.612 124.268 120.500 0.260 0.000 2.346 323 R HA 0.747 5.077 4.340 -0.016 0.000 0.311 323 R C -1.455 174.955 176.300 0.183 0.000 0.983 323 R CA -0.367 55.944 56.100 0.351 0.000 0.880 323 R CB 1.711 32.257 30.300 0.410 0.000 1.100 323 R HN 0.548 nan 8.270 nan 0.000 0.453 324 V N 5.700 125.725 119.914 0.185 0.000 2.483 324 V HA 0.456 4.566 4.120 -0.016 0.000 0.297 324 V C -0.411 175.761 176.094 0.130 0.000 1.027 324 V CA -0.698 61.634 62.300 0.054 0.000 0.855 324 V CB 1.333 33.174 31.823 0.031 0.000 0.995 324 V HN 0.954 nan 8.190 nan 0.000 0.424 325 H N 2.235 121.331 119.070 0.043 0.000 2.933 325 H HA 0.707 5.253 4.556 -0.017 0.000 0.310 325 H C -1.130 174.212 175.328 0.023 0.000 1.351 325 H CA -0.947 55.123 56.048 0.036 0.000 1.137 325 H CB 2.052 31.839 29.762 0.041 0.000 1.853 325 H HN 0.433 nan 8.280 nan 0.000 0.539 326 E N 0.000 120.297 120.200 0.161 0.000 2.725 326 E HA 0.000 4.340 4.350 -0.016 0.000 0.291 326 E CA 0.000 56.452 56.400 0.087 0.000 0.976 326 E CB 0.000 29.739 29.700 0.065 0.000 0.812 326 E HN 0.000 nan 8.360 nan 0.000 0.440