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 1dy0_1_A DATA FIRST_RESID 131 DATA SEQUENCE AHTHQDFQPV LHLVALNTPL SGGMRGIRGA DFQcFQQARA VGLSGTFRAF DATA SEQUENCE LSSRLQDLYS IVRRADRGSV PIVNLKDEVL SPSWDSLFSG SQGQLQPGAR DATA SEQUENCE IFSFDGRDVL RHPAWPQKSV WHGSDPSGRR LMESYcETWR TETTGATGQA DATA SEQUENCE SSLLSGRLLE QKAAScHNSY IVLcIENSFM 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 131 A HA 0.000 nan 4.320 nan 0.000 0.244 131 A C 0.000 177.666 177.584 0.137 0.000 1.274 131 A CA 0.000 52.092 52.037 0.092 0.000 0.836 131 A CB 0.000 19.059 19.000 0.099 0.000 0.831 132 H N -0.015 119.055 119.070 0.001 0.000 3.233 132 H HA 0.404 4.960 4.556 0.000 0.000 0.263 132 H C -0.285 175.040 175.328 -0.006 0.000 1.168 132 H CA 1.294 57.339 56.048 -0.004 0.000 1.159 132 H CB 0.397 30.155 29.762 -0.006 0.000 1.593 132 H HN 0.398 nan 8.280 nan 0.000 0.580 133 T N 0.464 114.837 114.554 -0.301 0.000 2.993 133 T HA 0.264 4.614 4.350 0.000 0.000 0.312 133 T C -1.804 172.828 174.700 -0.113 0.000 1.115 133 T CA -0.591 61.330 62.100 -0.299 0.000 1.027 133 T CB 1.609 70.193 68.868 -0.473 0.000 1.116 133 T HN 0.515 nan 8.240 nan 0.000 0.464 134 H N 3.064 122.045 119.070 -0.149 0.000 2.646 134 H HA 0.585 5.141 4.556 0.000 0.000 0.325 134 H C -0.164 175.092 175.328 -0.120 0.000 1.075 134 H CA 0.105 56.087 56.048 -0.111 0.000 1.421 134 H CB 0.656 30.337 29.762 -0.134 0.000 1.461 134 H HN 0.477 nan 8.280 nan 0.000 0.525 135 Q N 3.985 123.469 119.800 -0.527 0.000 2.375 135 Q HA 0.288 4.628 4.340 0.000 0.000 0.271 135 Q C -1.244 174.403 176.000 -0.588 0.000 1.074 135 Q CA -0.997 54.520 55.803 -0.477 0.000 0.808 135 Q CB 2.376 30.851 28.738 -0.439 0.000 1.327 135 Q HN 0.755 nan 8.270 nan 0.000 0.441 136 D N 0.849 120.942 120.400 -0.513 0.000 2.498 136 D HA 0.326 4.966 4.640 0.000 0.000 0.247 136 D C -0.795 175.206 176.300 -0.499 0.000 1.070 136 D CA -0.399 53.419 54.000 -0.304 0.000 0.842 136 D CB 1.118 41.932 40.800 0.024 0.000 1.361 136 D HN 0.390 nan 8.370 nan 0.000 0.484 137 F N 0.822 120.776 119.950 0.007 0.000 2.684 137 F HA 0.339 4.866 4.527 0.000 0.000 0.298 137 F C 0.385 176.180 175.800 -0.009 0.000 1.120 137 F CA -0.285 57.718 58.000 0.006 0.000 1.332 137 F CB 0.538 39.535 39.000 -0.006 0.000 0.986 137 F HN 0.166 nan 8.300 nan 0.000 0.524 138 Q N -0.144 119.689 119.800 0.054 0.000 2.377 138 Q HA 0.424 4.764 4.340 0.000 0.000 0.279 138 Q C -2.784 173.119 176.000 -0.162 0.000 1.049 138 Q CA -2.112 53.669 55.803 -0.037 0.000 0.825 138 Q CB 2.572 31.298 28.738 -0.020 0.000 1.401 138 Q HN -0.190 nan 8.270 nan 0.000 0.404 139 P HA 0.158 nan 4.420 nan 0.000 0.271 139 P C -1.468 175.579 177.300 -0.423 0.000 1.226 139 P CA -0.128 62.471 63.100 -0.836 0.000 0.765 139 P CB 0.503 31.322 31.700 -1.469 0.000 0.835 140 V N 1.277 121.050 119.914 -0.236 0.000 3.204 140 V HA 0.559 4.679 4.120 0.000 0.000 0.298 140 V C -1.545 174.496 176.094 -0.088 0.000 1.328 140 V CA -1.005 61.200 62.300 -0.159 0.000 1.035 140 V CB 2.034 33.734 31.823 -0.206 0.000 1.095 140 V HN 0.183 nan 8.190 nan 0.000 0.442 141 L N 2.302 123.458 121.223 -0.113 0.000 2.333 141 L HA 0.647 4.987 4.340 0.000 0.000 0.280 141 L C -0.807 175.998 176.870 -0.108 0.000 1.004 141 L CA -0.539 54.266 54.840 -0.058 0.000 0.820 141 L CB 1.740 43.788 42.059 -0.017 0.000 1.247 141 L HN 0.805 nan 8.230 nan 0.000 0.416 142 H N 3.067 122.174 119.070 0.063 0.000 2.502 142 H HA 0.404 4.960 4.556 0.000 0.000 0.327 142 H C -0.656 174.771 175.328 0.166 0.000 1.099 142 H CA -0.371 55.760 56.048 0.138 0.000 1.323 142 H CB 1.577 31.493 29.762 0.257 0.000 1.450 142 H HN 0.240 nan 8.280 nan 0.000 0.502 143 L N 4.902 126.230 121.223 0.175 0.000 2.294 143 L HA 0.448 4.788 4.340 0.000 0.000 0.283 143 L C -1.320 175.530 176.870 -0.034 0.000 1.015 143 L CA -0.452 54.431 54.840 0.073 0.000 0.831 143 L CB 0.602 42.639 42.059 -0.038 0.000 1.217 143 L HN 0.446 nan 8.230 nan 0.000 0.420 144 V N 3.740 123.587 119.914 -0.113 0.000 2.823 144 V HA 0.846 4.967 4.120 0.000 0.000 0.312 144 V C 0.131 175.934 176.094 -0.485 0.000 1.072 144 V CA -0.719 61.309 62.300 -0.454 0.000 0.937 144 V CB 1.649 32.869 31.823 -1.005 0.000 1.013 144 V HN 0.861 nan 8.190 nan 0.000 0.430 145 A N 3.727 126.271 122.820 -0.460 0.000 2.310 145 A HA 0.763 5.083 4.320 0.000 0.000 0.299 145 A C -0.259 177.269 177.584 -0.093 0.000 1.147 145 A CA -0.470 51.411 52.037 -0.259 0.000 0.818 145 A CB 0.331 19.134 19.000 -0.327 0.000 1.096 145 A HN 0.841 nan 8.150 nan 0.000 0.495 146 L N 1.742 123.061 121.223 0.161 0.000 2.483 146 L HA 0.011 4.351 4.340 0.000 0.000 0.275 146 L C 0.998 178.109 176.870 0.401 0.000 1.220 146 L CA -0.510 54.535 54.840 0.341 0.000 0.833 146 L CB 0.290 42.522 42.059 0.289 0.000 1.102 146 L HN 0.766 nan 8.230 nan 0.000 0.490 147 N N 0.287 119.209 118.700 0.370 0.000 2.520 147 N HA -0.055 4.685 4.740 0.000 0.000 0.185 147 N C 0.294 175.929 175.510 0.207 0.000 1.068 147 N CA 0.650 53.909 53.050 0.349 0.000 0.911 147 N CB -0.151 38.449 38.487 0.190 0.000 0.961 147 N HN 0.756 nan 8.380 nan 0.000 0.446 148 T N -2.211 112.462 114.554 0.199 0.000 2.916 148 T HA 0.433 4.783 4.350 0.000 0.000 0.305 148 T C -3.144 171.662 174.700 0.176 0.000 1.119 148 T CA -1.841 60.252 62.100 -0.011 0.000 1.008 148 T CB 3.222 72.072 68.868 -0.029 0.000 1.129 148 T HN -0.220 nan 8.240 nan 0.000 0.480 149 P HA 0.475 nan 4.420 nan 0.000 0.274 149 P C -0.896 176.527 177.300 0.206 0.000 1.237 149 P CA -0.594 62.674 63.100 0.280 0.000 0.793 149 P CB 0.887 32.727 31.700 0.233 0.000 0.977 150 L N 0.647 122.040 121.223 0.284 0.000 2.371 150 L HA 0.387 4.728 4.340 0.000 0.000 0.262 150 L C 1.028 178.121 176.870 0.371 0.000 1.006 150 L CA -0.840 54.147 54.840 0.245 0.000 0.818 150 L CB 2.120 44.300 42.059 0.202 0.000 1.354 150 L HN 0.439 nan 8.230 nan 0.000 0.415 151 S N 0.021 115.864 115.700 0.237 0.000 2.652 151 S HA 0.283 4.753 4.470 0.000 0.000 0.267 151 S C 1.136 175.813 174.600 0.129 0.000 1.201 151 S CA 0.010 58.369 58.200 0.264 0.000 0.996 151 S CB 1.154 64.392 63.200 0.063 0.000 1.054 151 S HN 0.801 nan 8.310 nan 0.000 0.561 152 G N -0.583 108.199 108.800 -0.030 0.000 2.559 152 G HA2 0.237 4.197 3.960 0.000 0.000 0.216 152 G HA3 0.237 4.197 3.960 0.000 0.000 0.216 152 G C 0.681 175.601 174.900 0.034 0.000 1.126 152 G CA 0.201 45.198 45.100 -0.171 0.000 0.778 152 G HN 1.067 nan 8.290 nan 0.000 0.543 153 G N 0.457 109.276 108.800 0.030 0.000 2.977 153 G HA2 0.434 4.394 3.960 0.000 0.000 0.306 153 G HA3 0.434 4.394 3.960 0.000 0.000 0.306 153 G C 0.573 175.505 174.900 0.054 0.000 0.885 153 G CA -0.590 44.535 45.100 0.041 0.000 1.649 153 G HN 0.286 nan 8.290 nan 0.000 0.514 154 M N 0.591 120.237 119.600 0.077 0.000 2.419 154 M HA 0.264 4.744 4.480 0.000 0.000 0.252 154 M C 1.099 177.436 176.300 0.061 0.000 1.143 154 M CA -0.268 55.072 55.300 0.065 0.000 0.985 154 M CB 0.295 32.922 32.600 0.044 0.000 1.489 154 M HN 0.453 nan 8.290 nan 0.000 0.484 155 R N 1.103 121.633 120.500 0.050 0.000 3.532 155 R HA -0.112 4.228 4.340 0.000 0.000 0.284 155 R C 0.305 176.626 176.300 0.035 0.000 1.140 155 R CA 0.235 56.352 56.100 0.028 0.000 0.768 155 R CB -2.418 27.889 30.300 0.012 0.000 1.252 155 R HN 0.765 nan 8.270 nan 0.000 0.454 156 G N -0.071 108.767 108.800 0.064 0.000 2.829 156 G HA2 -0.295 3.665 3.960 0.000 0.000 0.628 156 G HA3 -0.295 3.665 3.960 0.000 0.000 0.628 156 G C 0.455 175.416 174.900 0.101 0.000 1.412 156 G CA -0.187 44.959 45.100 0.076 0.000 0.864 156 G HN 0.192 nan 8.290 nan 0.000 0.544 157 I N 0.497 121.133 120.570 0.111 0.000 2.361 157 I HA -0.060 4.110 4.170 0.000 0.000 0.251 157 I C 2.695 178.856 176.117 0.074 0.000 1.133 157 I CA 2.109 63.464 61.300 0.092 0.000 1.413 157 I CB -0.243 37.821 38.000 0.106 0.000 1.073 157 I HN 0.589 nan 8.210 nan 0.000 0.424 158 R N -0.258 120.278 120.500 0.060 0.000 2.115 158 R HA -0.055 4.285 4.340 0.000 0.000 0.230 158 R C 2.275 178.629 176.300 0.090 0.000 1.111 158 R CA 1.138 57.274 56.100 0.060 0.000 0.976 158 R CB -0.711 29.599 30.300 0.017 0.000 0.870 158 R HN 0.525 nan 8.270 nan 0.000 0.445 159 G N 0.186 109.030 108.800 0.073 0.000 2.403 159 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 159 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 159 G C 1.451 176.442 174.900 0.152 0.000 1.154 159 G CA 0.615 45.774 45.100 0.098 0.000 0.784 159 G HN 0.376 nan 8.290 nan 0.000 0.538 160 A N 1.142 124.024 122.820 0.103 0.000 1.872 160 A HA 0.024 4.344 4.320 0.000 0.000 0.214 160 A C 2.076 179.742 177.584 0.136 0.000 1.187 160 A CA 1.905 53.994 52.037 0.087 0.000 0.614 160 A CB -0.382 18.610 19.000 -0.013 0.000 0.826 160 A HN 0.222 nan 8.150 nan 0.000 0.442 161 D N -0.848 119.639 120.400 0.144 0.000 2.104 161 D HA -0.163 4.477 4.640 0.000 0.000 0.194 161 D C 1.593 178.020 176.300 0.212 0.000 0.994 161 D CA 1.319 55.423 54.000 0.174 0.000 0.830 161 D CB -0.470 40.421 40.800 0.151 0.000 0.959 161 D HN 0.430 nan 8.370 nan 0.000 0.452 162 F N 1.632 121.624 119.950 0.070 0.000 2.095 162 F HA -0.206 4.321 4.527 0.000 0.000 0.298 162 F C 2.357 178.214 175.800 0.095 0.000 1.104 162 F CA 1.560 59.595 58.000 0.058 0.000 1.232 162 F CB -0.218 38.784 39.000 0.003 0.000 0.987 162 F HN -0.060 nan 8.300 nan 0.000 0.475 163 Q N -0.928 118.935 119.800 0.104 0.000 2.170 163 Q HA -0.227 4.113 4.340 0.000 0.000 0.203 163 Q C 2.459 178.415 176.000 -0.074 0.000 0.976 163 Q CA 1.700 57.500 55.803 -0.005 0.000 0.858 163 Q CB -0.615 28.184 28.738 0.102 0.000 0.907 163 Q HN 0.483 nan 8.270 nan 0.000 0.433 164 c N -0.195 118.427 118.600 0.036 0.000 2.446 164 c HA -0.132 4.438 4.570 0.000 0.000 0.277 164 c C 2.367 176.377 174.090 -0.133 0.000 1.275 164 c CA 0.319 56.681 56.329 0.055 0.000 1.727 164 c CB -1.036 41.625 42.510 0.252 0.000 2.010 164 c HN 0.504 nan 8.230 nan 0.000 0.486 165 F N 1.558 121.390 119.950 -0.197 0.000 2.075 165 F HA -0.185 4.342 4.527 0.000 0.000 0.297 165 F C 2.597 178.153 175.800 -0.406 0.000 1.113 165 F CA 1.831 59.690 58.000 -0.235 0.000 1.218 165 F CB -0.652 38.226 39.000 -0.204 0.000 0.984 165 F HN 0.294 nan 8.300 nan 0.000 0.472 166 Q N -0.155 119.494 119.800 -0.252 0.000 2.030 166 Q HA -0.293 4.047 4.340 0.000 0.000 0.204 166 Q C 2.216 177.956 176.000 -0.434 0.000 0.986 166 Q CA 2.256 57.859 55.803 -0.333 0.000 0.843 166 Q CB -0.501 27.991 28.738 -0.409 0.000 0.904 166 Q HN 0.588 nan 8.270 nan 0.000 0.420 167 Q N -0.133 119.324 119.800 -0.572 0.000 2.170 167 Q HA -0.127 4.214 4.340 0.000 0.000 0.203 167 Q C 2.055 177.319 176.000 -1.227 0.000 0.976 167 Q CA 1.136 56.458 55.803 -0.802 0.000 0.858 167 Q CB -0.152 28.130 28.738 -0.760 0.000 0.907 167 Q HN 0.365 nan 8.270 nan 0.000 0.433 168 A N 1.155 123.113 122.820 -1.438 0.000 1.873 168 A HA -0.152 4.168 4.320 0.000 0.000 0.215 168 A C 2.041 179.234 177.584 -0.652 0.000 1.186 168 A CA 0.965 52.290 52.037 -1.186 0.000 0.616 168 A CB -0.229 18.100 19.000 -1.118 0.000 0.823 168 A HN 0.096 nan 8.150 nan 0.000 0.442 169 R N -0.170 119.972 120.500 -0.596 0.000 2.081 169 R HA -0.058 4.282 4.340 0.000 0.000 0.235 169 R C 2.262 178.393 176.300 -0.280 0.000 1.131 169 R CA 1.384 57.236 56.100 -0.414 0.000 0.960 169 R CB -1.344 28.706 30.300 -0.417 0.000 0.856 169 R HN 0.518 nan 8.270 nan 0.000 0.436 170 A N 0.701 123.349 122.820 -0.286 0.000 2.178 170 A HA -0.075 4.245 4.320 0.000 0.000 0.218 170 A C 1.884 179.376 177.584 -0.153 0.000 1.157 170 A CA 1.479 53.403 52.037 -0.187 0.000 0.689 170 A CB -0.216 18.677 19.000 -0.178 0.000 0.787 170 A HN 0.217 nan 8.150 nan 0.000 0.465 171 V N -5.378 114.421 119.914 -0.192 0.000 3.380 171 V HA 0.597 4.717 4.120 0.000 0.000 0.307 171 V C 1.086 177.108 176.094 -0.119 0.000 1.434 171 V CA 0.557 62.783 62.300 -0.124 0.000 1.075 171 V CB -0.567 31.205 31.823 -0.085 0.000 0.954 171 V HN 1.352 nan 8.190 nan 0.000 0.444 172 G N 0.943 109.653 108.800 -0.151 0.000 2.141 172 G HA2 -0.204 3.756 3.960 0.000 0.000 0.231 172 G HA3 -0.204 3.756 3.960 0.000 0.000 0.231 172 G C -0.168 174.653 174.900 -0.132 0.000 0.984 172 G CA 0.203 45.218 45.100 -0.142 0.000 0.660 172 G HN 0.557 nan 8.290 nan 0.000 0.525 173 L N 1.691 122.806 121.223 -0.180 0.000 2.290 173 L HA 0.427 4.767 4.340 0.000 0.000 0.284 173 L C 1.894 178.709 176.870 -0.090 0.000 1.078 173 L CA 0.107 54.867 54.840 -0.134 0.000 0.815 173 L CB 1.486 43.401 42.059 -0.239 0.000 1.162 173 L HN 0.305 nan 8.230 nan 0.000 0.435 174 S N 0.757 116.443 115.700 -0.024 0.000 2.478 174 S HA 0.051 4.521 4.470 0.000 0.000 0.222 174 S C 1.031 175.629 174.600 -0.003 0.000 1.008 174 S CA 0.085 58.262 58.200 -0.038 0.000 0.928 174 S CB -0.086 63.091 63.200 -0.037 0.000 0.781 174 S HN 0.698 nan 8.310 nan 0.000 0.518 175 G N 1.002 109.856 108.800 0.091 0.000 2.716 175 G HA2 0.398 4.358 3.960 0.000 0.000 0.251 175 G HA3 0.398 4.358 3.960 0.000 0.000 0.251 175 G C -0.648 174.249 174.900 -0.005 0.000 1.224 175 G CA -0.348 44.759 45.100 0.012 0.000 0.891 175 G HN 0.262 nan 8.290 nan 0.000 0.561 176 T N 1.131 115.600 114.554 -0.142 0.000 2.762 176 T HA 0.388 4.738 4.350 0.000 0.000 0.303 176 T C -0.782 173.813 174.700 -0.176 0.000 0.977 176 T CA 0.132 62.201 62.100 -0.052 0.000 0.961 176 T CB 0.032 68.884 68.868 -0.027 0.000 0.944 176 T HN 0.220 nan 8.240 nan 0.000 0.481 177 F N 3.089 123.050 119.950 0.018 0.000 2.420 177 F HA 0.568 5.095 4.527 0.000 0.000 0.342 177 F C 1.079 176.951 175.800 0.120 0.000 1.113 177 F CA -0.868 57.177 58.000 0.074 0.000 1.059 177 F CB 1.199 40.250 39.000 0.085 0.000 1.128 177 F HN 0.222 nan 8.300 nan 0.000 0.475 178 R N 1.313 121.956 120.500 0.238 0.000 2.837 178 R HA 0.772 5.112 4.340 0.000 0.000 0.271 178 R C -0.849 175.597 176.300 0.244 0.000 0.993 178 R CA -1.429 54.792 56.100 0.203 0.000 0.931 178 R CB 1.946 32.314 30.300 0.112 0.000 1.206 178 R HN 0.709 nan 8.270 nan 0.000 0.474 179 A N 1.644 124.588 122.820 0.206 0.000 2.477 179 A HA 0.084 4.404 4.320 0.000 0.000 0.246 179 A C -0.388 177.355 177.584 0.265 0.000 1.078 179 A CA 0.050 52.214 52.037 0.211 0.000 0.770 179 A CB -0.120 18.940 19.000 0.100 0.000 1.011 179 A HN 0.669 nan 8.150 nan 0.000 0.494 180 F N 3.762 123.812 119.950 0.167 0.000 2.661 180 F HA 0.512 5.039 4.527 0.000 0.000 0.356 180 F C -0.484 175.444 175.800 0.213 0.000 1.244 180 F CA -0.013 58.132 58.000 0.241 0.000 1.290 180 F CB -0.652 38.497 39.000 0.249 0.000 1.677 180 F HN 0.368 nan 8.300 nan 0.000 0.649 181 L N 1.299 122.581 121.223 0.097 0.000 2.540 181 L HA 0.403 4.744 4.340 0.000 0.000 0.256 181 L C -0.303 176.687 176.870 0.200 0.000 1.001 181 L CA -0.999 53.913 54.840 0.118 0.000 0.843 181 L CB 2.140 44.135 42.059 -0.106 0.000 1.436 181 L HN -0.084 nan 8.230 nan 0.000 0.410 182 S N 0.309 116.234 115.700 0.375 0.000 2.541 182 S HA 0.728 5.198 4.470 0.000 0.000 0.283 182 S C -0.375 174.516 174.600 0.485 0.000 1.196 182 S CA -0.579 57.846 58.200 0.374 0.000 1.062 182 S CB 1.506 64.938 63.200 0.387 0.000 1.009 182 S HN 0.672 nan 8.310 nan 0.000 0.502 183 S N 2.320 118.208 115.700 0.313 0.000 2.709 183 S HA 0.522 4.992 4.470 0.000 0.000 0.302 183 S C 0.888 175.587 174.600 0.165 0.000 1.127 183 S CA -1.059 57.227 58.200 0.144 0.000 0.905 183 S CB 1.233 64.512 63.200 0.131 0.000 1.151 183 S HN 0.703 nan 8.310 nan 0.000 0.510 184 R N -0.328 120.162 120.500 -0.017 0.000 2.134 184 R HA -0.109 4.232 4.340 0.000 0.000 0.248 184 R C 0.632 177.026 176.300 0.156 0.000 1.143 184 R CA 1.871 58.062 56.100 0.151 0.000 0.957 184 R CB -0.615 29.705 30.300 0.034 0.000 0.867 184 R HN 0.765 nan 8.270 nan 0.000 0.441 185 L N 0.010 121.293 121.223 0.100 0.000 3.017 185 L HA 0.281 4.621 4.340 0.000 0.000 0.255 185 L C -0.472 176.449 176.870 0.085 0.000 1.247 185 L CA -0.321 54.569 54.840 0.082 0.000 1.038 185 L CB 0.925 43.015 42.059 0.053 0.000 1.380 185 L HN 0.125 nan 8.230 nan 0.000 0.548 186 Q N 0.309 120.179 119.800 0.116 0.000 2.313 186 Q HA 0.284 4.624 4.340 0.000 0.000 0.260 186 Q C -1.666 174.414 176.000 0.133 0.000 0.972 186 Q CA -0.388 55.478 55.803 0.105 0.000 0.886 186 Q CB 1.833 30.625 28.738 0.090 0.000 1.373 186 Q HN -0.025 nan 8.270 nan 0.000 0.416 187 D N 3.546 124.011 120.400 0.109 0.000 2.304 187 D HA 0.073 4.713 4.640 0.000 0.000 0.250 187 D C 0.933 177.290 176.300 0.094 0.000 1.107 187 D CA -0.264 53.805 54.000 0.114 0.000 0.885 187 D CB 1.619 42.483 40.800 0.107 0.000 1.192 187 D HN 0.640 nan 8.370 nan 0.000 0.436 188 L N 4.266 125.540 121.223 0.084 0.000 2.042 188 L HA -0.229 4.111 4.340 0.000 0.000 0.210 188 L C 1.937 178.815 176.870 0.013 0.000 1.076 188 L CA 1.730 56.587 54.840 0.030 0.000 0.749 188 L CB -0.935 41.097 42.059 -0.046 0.000 0.893 188 L HN 0.543 nan 8.230 nan 0.000 0.432 189 Y N 0.700 120.827 120.300 -0.289 0.000 2.151 189 Y HA -0.288 4.262 4.550 0.000 0.000 0.284 189 Y C 2.684 178.637 175.900 0.088 0.000 1.166 189 Y CA 2.057 59.896 58.100 -0.434 0.000 1.163 189 Y CB -0.680 37.497 38.460 -0.471 0.000 0.974 189 Y HN 0.487 nan 8.280 nan 0.000 0.511 190 S N -0.592 115.061 115.700 -0.079 0.000 2.607 190 S HA -0.013 4.457 4.470 0.000 0.000 0.224 190 S C 1.787 176.288 174.600 -0.165 0.000 0.969 190 S CA 0.636 58.744 58.200 -0.154 0.000 0.927 190 S CB -1.026 62.172 63.200 -0.003 0.000 0.772 190 S HN 0.556 nan 8.310 nan 0.000 0.533 191 I N 1.157 121.648 120.570 -0.132 0.000 2.394 191 I HA -0.022 4.148 4.170 0.000 0.000 0.251 191 I C 0.536 176.444 176.117 -0.349 0.000 1.136 191 I CA 0.499 61.700 61.300 -0.165 0.000 1.425 191 I CB -0.115 37.848 38.000 -0.063 0.000 1.079 191 I HN 0.220 nan 8.210 nan 0.000 0.425 192 V N 2.309 121.834 119.914 -0.648 0.000 2.509 192 V HA 0.181 4.301 4.120 0.000 0.000 0.284 192 V C 0.806 176.616 176.094 -0.473 0.000 1.047 192 V CA -0.749 61.103 62.300 -0.747 0.000 0.952 192 V CB 1.341 32.313 31.823 -1.418 0.000 0.988 192 V HN 0.201 nan 8.190 nan 0.000 0.469 193 R N 2.807 123.114 120.500 -0.322 0.000 2.538 193 R HA 0.013 4.353 4.340 0.000 0.000 0.282 193 R C 1.635 177.830 176.300 -0.174 0.000 1.009 193 R CA 0.313 56.291 56.100 -0.204 0.000 1.063 193 R CB 0.044 30.249 30.300 -0.158 0.000 0.945 193 R HN 0.698 nan 8.270 nan 0.000 0.414 194 R N 3.200 123.629 120.500 -0.117 0.000 2.119 194 R HA -0.238 4.103 4.340 0.000 0.000 0.246 194 R C 1.690 177.981 176.300 -0.015 0.000 1.146 194 R CA 2.179 58.244 56.100 -0.059 0.000 0.962 194 R CB -0.181 30.108 30.300 -0.018 0.000 0.863 194 R HN 0.735 nan 8.270 nan 0.000 0.442 195 A N 0.573 123.384 122.820 -0.015 0.000 1.972 195 A HA -0.135 4.185 4.320 0.000 0.000 0.219 195 A C 1.262 178.876 177.584 0.049 0.000 1.169 195 A CA 1.711 53.761 52.037 0.021 0.000 0.635 195 A CB -0.146 18.863 19.000 0.015 0.000 0.810 195 A HN 0.371 nan 8.150 nan 0.000 0.446 196 D N -1.041 119.373 120.400 0.023 0.000 2.339 196 D HA 0.066 4.706 4.640 0.000 0.000 0.217 196 D C 1.831 178.156 176.300 0.041 0.000 1.050 196 D CA 0.184 54.219 54.000 0.058 0.000 0.856 196 D CB -0.091 40.739 40.800 0.050 0.000 0.922 196 D HN 0.461 nan 8.370 nan 0.000 0.518 197 R N 0.103 120.629 120.500 0.045 0.000 2.119 197 R HA 0.057 4.397 4.340 0.000 0.000 0.222 197 R C 2.114 178.556 176.300 0.236 0.000 1.088 197 R CA 1.059 57.260 56.100 0.168 0.000 0.984 197 R CB -0.062 30.345 30.300 0.178 0.000 0.884 197 R HN 0.075 nan 8.270 nan 0.000 0.447 198 G N -0.062 108.833 108.800 0.158 0.000 2.539 198 G HA2 -0.133 3.828 3.960 0.000 0.000 0.215 198 G HA3 -0.133 3.828 3.960 0.000 0.000 0.215 198 G C 1.087 176.050 174.900 0.105 0.000 1.141 198 G CA 0.618 45.801 45.100 0.140 0.000 0.806 198 G HN 0.397 nan 8.290 nan 0.000 0.533 199 S N -0.941 114.808 115.700 0.082 0.000 2.893 199 S HA 0.334 4.804 4.470 0.000 0.000 0.258 199 S C -0.143 174.465 174.600 0.013 0.000 1.034 199 S CA -0.299 57.928 58.200 0.046 0.000 1.167 199 S CB 0.833 64.049 63.200 0.028 0.000 1.137 199 S HN -0.033 nan 8.310 nan 0.000 0.650 200 V N 5.280 125.209 119.914 0.025 0.000 2.348 200 V HA 0.416 4.536 4.120 0.000 0.000 0.270 200 V C -2.245 173.852 176.094 0.005 0.000 1.037 200 V CA -2.007 60.275 62.300 -0.030 0.000 0.872 200 V CB 0.755 32.565 31.823 -0.023 0.000 1.002 200 V HN 0.268 nan 8.190 nan 0.000 0.464 201 P HA 0.121 nan 4.420 nan 0.000 0.266 201 P C -0.669 176.624 177.300 -0.011 0.000 1.195 201 P CA -0.071 63.023 63.100 -0.009 0.000 0.768 201 P CB 0.868 32.548 31.700 -0.034 0.000 0.838 202 I N 3.567 124.152 120.570 0.024 0.000 2.325 202 I HA 0.198 4.368 4.170 0.000 0.000 0.291 202 I C 0.858 176.960 176.117 -0.026 0.000 1.019 202 I CA -0.592 60.725 61.300 0.029 0.000 1.302 202 I CB 0.814 38.874 38.000 0.101 0.000 1.401 202 I HN 0.176 nan 8.210 nan 0.000 0.485 203 V N 4.087 123.953 119.914 -0.080 0.000 3.074 203 V HA 0.705 4.825 4.120 0.000 0.000 0.314 203 V C -0.241 175.843 176.094 -0.015 0.000 1.117 203 V CA -0.960 61.298 62.300 -0.070 0.000 1.014 203 V CB 1.916 33.663 31.823 -0.127 0.000 1.057 203 V HN 0.800 nan 8.190 nan 0.000 0.438 204 N N 1.309 120.042 118.700 0.054 0.000 2.431 204 N HA 0.284 5.024 4.740 0.000 0.000 0.289 204 N C 0.738 176.366 175.510 0.197 0.000 1.277 204 N CA -0.261 52.861 53.050 0.119 0.000 0.972 204 N CB 0.117 38.704 38.487 0.166 0.000 1.143 204 N HN 0.709 nan 8.380 nan 0.000 0.578 205 L N -0.761 120.561 121.223 0.164 0.000 2.081 205 L HA -0.081 4.259 4.340 0.000 0.000 0.212 205 L C 1.188 178.064 176.870 0.010 0.000 1.080 205 L CA 1.885 56.733 54.840 0.013 0.000 0.754 205 L CB -0.545 41.457 42.059 -0.095 0.000 0.893 205 L HN 0.599 nan 8.230 nan 0.000 0.433 206 K N -0.221 120.186 120.400 0.011 0.000 2.520 206 K HA 0.048 4.368 4.320 0.000 0.000 0.205 206 K C -0.225 176.441 176.600 0.111 0.000 1.035 206 K CA 0.415 56.700 56.287 -0.003 0.000 1.188 206 K CB -0.046 32.352 32.500 -0.171 0.000 0.894 206 K HN 0.268 nan 8.250 nan 0.000 0.497 207 D N 1.206 121.709 120.400 0.170 0.000 3.012 207 D HA -0.173 4.467 4.640 0.000 0.000 0.222 207 D C -0.713 175.630 176.300 0.073 0.000 1.167 207 D CA 1.143 55.223 54.000 0.133 0.000 0.854 207 D CB -1.076 39.828 40.800 0.173 0.000 1.107 207 D HN 0.497 nan 8.370 nan 0.000 0.421 208 E N 0.193 120.444 120.200 0.084 0.000 2.259 208 E HA 0.366 4.716 4.350 0.000 0.000 0.281 208 E C 0.304 176.921 176.600 0.028 0.000 1.027 208 E CA -0.650 55.787 56.400 0.062 0.000 0.838 208 E CB 1.707 31.464 29.700 0.095 0.000 1.066 208 E HN -0.110 nan 8.360 nan 0.000 0.401 209 V N 5.250 125.168 119.914 0.008 0.000 2.485 209 V HA -0.081 4.039 4.120 0.000 0.000 0.287 209 V C 1.114 177.197 176.094 -0.018 0.000 1.022 209 V CA 0.685 62.979 62.300 -0.010 0.000 1.067 209 V CB 0.204 32.020 31.823 -0.011 0.000 0.967 209 V HN 0.723 nan 8.190 nan 0.000 0.479 210 L N 3.548 124.755 121.223 -0.026 0.000 2.425 210 L HA 0.280 4.620 4.340 0.000 0.000 0.215 210 L C 0.926 177.770 176.870 -0.043 0.000 1.065 210 L CA 0.659 55.471 54.840 -0.046 0.000 0.842 210 L CB 0.454 42.475 42.059 -0.062 0.000 1.033 210 L HN 0.672 nan 8.230 nan 0.000 0.474 211 S N -1.433 114.254 115.700 -0.021 0.000 2.535 211 S HA 0.348 4.819 4.470 0.000 0.000 0.272 211 S C -2.250 172.357 174.600 0.013 0.000 1.149 211 S CA -0.924 57.270 58.200 -0.011 0.000 0.888 211 S CB 1.773 64.968 63.200 -0.009 0.000 1.110 211 S HN -0.200 nan 8.310 nan 0.000 0.463 212 P HA 0.055 nan 4.420 nan 0.000 0.223 212 P C 0.217 177.548 177.300 0.050 0.000 1.151 212 P CA 0.620 63.732 63.100 0.021 0.000 0.787 212 P CB -0.026 31.682 31.700 0.014 0.000 0.788 213 S N -3.308 112.444 115.700 0.086 0.000 2.587 213 S HA 0.144 4.614 4.470 0.000 0.000 0.269 213 S C 0.201 174.953 174.600 0.252 0.000 1.154 213 S CA -0.962 57.331 58.200 0.156 0.000 0.824 213 S CB 0.117 63.405 63.200 0.145 0.000 1.118 213 S HN 0.125 nan 8.310 nan 0.000 0.462 214 W N 1.350 122.729 121.300 0.132 0.000 2.381 214 W HA -0.097 4.563 4.660 0.000 0.000 0.301 214 W C 0.662 177.405 176.519 0.372 0.000 1.205 214 W CA 2.099 59.589 57.345 0.242 0.000 1.285 214 W CB -0.516 29.049 29.460 0.175 0.000 1.133 214 W HN 0.826 nan 8.180 nan 0.000 0.521 215 D N 0.301 120.952 120.400 0.419 0.000 2.190 215 D HA -0.162 4.478 4.640 0.000 0.000 0.200 215 D C 2.305 178.716 176.300 0.184 0.000 0.992 215 D CA 1.699 55.905 54.000 0.342 0.000 0.854 215 D CB -0.440 40.533 40.800 0.289 0.000 0.936 215 D HN 0.067 nan 8.370 nan 0.000 0.462 216 S N 0.135 115.899 115.700 0.107 0.000 2.382 216 S HA -0.076 4.394 4.470 0.000 0.000 0.228 216 S C 2.176 176.723 174.600 -0.089 0.000 1.027 216 S CA 0.461 58.669 58.200 0.014 0.000 0.991 216 S CB -0.101 63.103 63.200 0.007 0.000 0.823 216 S HN 0.297 nan 8.310 nan 0.000 0.469 217 L N -0.441 120.664 121.223 -0.198 0.000 2.093 217 L HA -0.018 4.322 4.340 0.000 0.000 0.208 217 L C 1.133 177.584 176.870 -0.698 0.000 1.085 217 L CA 1.158 55.685 54.840 -0.520 0.000 0.755 217 L CB -0.416 41.150 42.059 -0.821 0.000 0.904 217 L HN 0.291 nan 8.230 nan 0.000 0.435 218 F N -1.051 118.789 119.950 -0.182 0.000 2.639 218 F HA 0.080 4.607 4.527 0.000 0.000 0.300 218 F C 2.234 177.946 175.800 -0.147 0.000 1.109 218 F CA 0.091 57.986 58.000 -0.174 0.000 1.335 218 F CB -0.404 38.486 39.000 -0.184 0.000 1.014 218 F HN 0.017 nan 8.300 nan 0.000 0.537 219 S N -0.696 114.995 115.700 -0.014 0.000 2.428 219 S HA 0.252 4.722 4.470 0.000 0.000 0.230 219 S C 1.837 176.415 174.600 -0.038 0.000 1.014 219 S CA 0.905 59.093 58.200 -0.020 0.000 0.957 219 S CB 0.046 63.234 63.200 -0.020 0.000 0.784 219 S HN 0.510 nan 8.310 nan 0.000 0.499 220 G N 0.604 109.369 108.800 -0.058 0.000 2.370 220 G HA2 -0.187 3.774 3.960 0.000 0.000 0.174 220 G HA3 -0.187 3.774 3.960 0.000 0.000 0.174 220 G C 0.835 175.696 174.900 -0.065 0.000 1.002 220 G CA 0.378 45.446 45.100 -0.053 0.000 0.730 220 G HN 0.982 nan 8.290 nan 0.000 0.497 221 S N 0.113 115.762 115.700 -0.084 0.000 2.555 221 S HA 0.177 4.648 4.470 0.000 0.000 0.230 221 S C 1.186 175.721 174.600 -0.107 0.000 0.978 221 S CA 1.350 59.498 58.200 -0.087 0.000 0.934 221 S CB -0.177 62.966 63.200 -0.095 0.000 0.766 221 S HN 0.931 nan 8.310 nan 0.000 0.533 222 Q N -0.131 119.590 119.800 -0.131 0.000 2.493 222 Q HA -0.136 4.204 4.340 0.000 0.000 0.278 222 Q C 0.567 176.450 176.000 -0.194 0.000 1.216 222 Q CA 0.285 56.001 55.803 -0.145 0.000 0.875 222 Q CB -2.294 26.390 28.738 -0.089 0.000 1.262 222 Q HN 1.173 nan 8.270 nan 0.000 0.468 223 G N 0.681 109.317 108.800 -0.275 0.000 2.295 223 G HA2 -0.331 3.629 3.960 0.000 0.000 0.287 223 G HA3 -0.331 3.629 3.960 0.000 0.000 0.287 223 G C -0.180 174.600 174.900 -0.200 0.000 1.055 223 G CA 0.567 45.483 45.100 -0.306 0.000 0.922 223 G HN 0.378 nan 8.290 nan 0.000 0.503 224 Q N -0.404 119.301 119.800 -0.159 0.000 2.271 224 Q HA 0.545 4.885 4.340 0.000 0.000 0.273 224 Q C 0.882 176.814 176.000 -0.114 0.000 1.051 224 Q CA 0.043 55.776 55.803 -0.118 0.000 0.901 224 Q CB 0.272 28.955 28.738 -0.093 0.000 1.174 224 Q HN 0.528 nan 8.270 nan 0.000 0.385 225 L N 2.736 123.893 121.223 -0.110 0.000 2.469 225 L HA 0.294 4.635 4.340 0.000 0.000 0.253 225 L C 0.457 177.280 176.870 -0.079 0.000 1.143 225 L CA -0.961 53.817 54.840 -0.102 0.000 0.804 225 L CB 0.652 42.640 42.059 -0.117 0.000 1.214 225 L HN 0.616 nan 8.230 nan 0.000 0.476 226 Q N 1.777 121.536 119.800 -0.069 0.000 2.373 226 Q HA 0.165 4.505 4.340 0.000 0.000 0.255 226 Q C -2.226 173.741 176.000 -0.055 0.000 0.980 226 Q CA -1.170 54.602 55.803 -0.053 0.000 0.882 226 Q CB 0.544 29.257 28.738 -0.042 0.000 1.249 226 Q HN 0.168 nan 8.270 nan 0.000 0.438 227 P HA 0.006 nan 4.420 nan 0.000 0.264 227 P C 0.138 177.411 177.300 -0.045 0.000 1.193 227 P CA 0.953 64.026 63.100 -0.045 0.000 0.763 227 P CB 0.598 32.276 31.700 -0.035 0.000 0.810 228 G N 1.974 110.743 108.800 -0.053 0.000 2.184 228 G HA2 -0.228 3.732 3.960 0.000 0.000 0.264 228 G HA3 -0.228 3.732 3.960 0.000 0.000 0.264 228 G C 0.480 175.340 174.900 -0.067 0.000 0.975 228 G CA 0.161 45.230 45.100 -0.053 0.000 0.642 228 G HN 0.913 nan 8.290 nan 0.000 0.536 229 A N -0.092 122.681 122.820 -0.079 0.000 2.531 229 A HA 0.603 4.923 4.320 0.000 0.000 0.236 229 A C 0.836 178.326 177.584 -0.157 0.000 1.062 229 A CA 0.760 52.738 52.037 -0.098 0.000 0.760 229 A CB 0.222 19.163 19.000 -0.099 0.000 0.995 229 A HN 0.625 nan 8.150 nan 0.000 0.501 230 R N 0.673 121.051 120.500 -0.203 0.000 2.803 230 R HA 0.682 5.022 4.340 0.000 0.000 0.276 230 R C -1.262 174.737 176.300 -0.502 0.000 0.978 230 R CA -0.628 55.233 56.100 -0.399 0.000 0.939 230 R CB 1.936 31.918 30.300 -0.531 0.000 1.179 230 R HN 0.670 nan 8.270 nan 0.000 0.472 231 I N 2.823 123.015 120.570 -0.629 0.000 2.447 231 I HA 0.345 4.515 4.170 0.000 0.000 0.287 231 I C -1.000 174.711 176.117 -0.677 0.000 1.023 231 I CA -0.561 60.425 61.300 -0.525 0.000 1.083 231 I CB 1.176 38.940 38.000 -0.393 0.000 1.245 231 I HN 0.346 nan 8.210 nan 0.000 0.434 232 F N 3.251 123.056 119.950 -0.243 0.000 2.470 232 F HA 0.446 4.973 4.527 0.000 0.000 0.329 232 F C 0.978 176.582 175.800 -0.326 0.000 1.072 232 F CA -0.569 57.281 58.000 -0.250 0.000 0.989 232 F CB 1.658 40.558 39.000 -0.165 0.000 1.193 232 F HN 0.399 nan 8.300 nan 0.000 0.481 233 S N 0.690 116.333 115.700 -0.094 0.000 2.645 233 S HA 0.287 4.757 4.470 0.000 0.000 0.266 233 S C 0.772 175.307 174.600 -0.109 0.000 1.258 233 S CA -0.568 57.559 58.200 -0.123 0.000 0.990 233 S CB 0.394 63.672 63.200 0.131 0.000 0.967 233 S HN 0.463 nan 8.310 nan 0.000 0.556 234 F N 1.786 121.722 119.950 -0.024 0.000 2.161 234 F HA -0.085 4.443 4.527 0.000 0.000 0.300 234 F C 2.112 177.871 175.800 -0.068 0.000 1.089 234 F CA 1.726 59.667 58.000 -0.099 0.000 1.282 234 F CB -0.723 38.187 39.000 -0.151 0.000 1.010 234 F HN 0.706 nan 8.300 nan 0.000 0.485 235 D N -1.045 119.451 120.400 0.160 0.000 2.352 235 D HA 0.128 4.769 4.640 0.000 0.000 0.232 235 D C 1.747 178.079 176.300 0.054 0.000 1.055 235 D CA 0.828 54.881 54.000 0.088 0.000 0.891 235 D CB -0.455 40.395 40.800 0.083 0.000 0.897 235 D HN 0.324 nan 8.370 nan 0.000 0.529 236 G N -0.088 108.738 108.800 0.043 0.000 2.157 236 G HA2 -0.320 3.640 3.960 0.000 0.000 0.248 236 G HA3 -0.320 3.640 3.960 0.000 0.000 0.248 236 G C 0.172 175.155 174.900 0.138 0.000 0.979 236 G CA -0.166 44.936 45.100 0.003 0.000 0.650 236 G HN 0.463 nan 8.290 nan 0.000 0.529 237 R N 0.459 121.069 120.500 0.184 0.000 2.404 237 R HA 0.386 4.726 4.340 0.000 0.000 0.291 237 R C -0.565 175.842 176.300 0.178 0.000 1.025 237 R CA -0.672 55.557 56.100 0.215 0.000 0.991 237 R CB 0.801 31.196 30.300 0.158 0.000 1.053 237 R HN 0.147 nan 8.270 nan 0.000 0.479 238 D N 3.226 123.728 120.400 0.170 0.000 2.359 238 D HA -0.020 4.620 4.640 0.000 0.000 0.250 238 D C 1.393 177.567 176.300 -0.209 0.000 1.264 238 D CA -0.127 53.790 54.000 -0.139 0.000 0.911 238 D CB 1.142 41.891 40.800 -0.086 0.000 1.056 238 D HN 0.400 nan 8.370 nan 0.000 0.499 239 V N 3.090 122.668 119.914 -0.560 0.000 2.380 239 V HA -0.245 3.875 4.120 0.000 0.000 0.251 239 V C 2.194 178.104 176.094 -0.307 0.000 1.063 239 V CA 1.187 62.990 62.300 -0.829 0.000 1.055 239 V CB -0.754 30.368 31.823 -1.168 0.000 0.657 239 V HN 0.533 nan 8.190 nan 0.000 0.455 240 L N -0.679 120.390 121.223 -0.255 0.000 2.156 240 L HA 0.019 4.359 4.340 0.000 0.000 0.208 240 L C 3.041 179.886 176.870 -0.041 0.000 1.095 240 L CA 1.605 56.361 54.840 -0.141 0.000 0.770 240 L CB -0.274 41.682 42.059 -0.172 0.000 0.914 240 L HN 0.269 nan 8.230 nan 0.000 0.439 241 R N -2.317 118.176 120.500 -0.012 0.000 2.237 241 R HA 0.056 4.396 4.340 0.000 0.000 0.195 241 R C 0.668 177.037 176.300 0.114 0.000 0.956 241 R CA -0.100 56.023 56.100 0.038 0.000 1.029 241 R CB 0.150 30.464 30.300 0.023 0.000 0.972 241 R HN 0.202 nan 8.270 nan 0.000 0.493 242 H N 3.164 122.311 119.070 0.128 0.000 2.690 242 H HA 0.099 4.655 4.556 0.000 0.000 0.314 242 H C -1.632 173.851 175.328 0.259 0.000 1.069 242 H CA -1.972 54.211 56.048 0.225 0.000 1.436 242 H CB 1.755 31.744 29.762 0.379 0.000 1.462 242 H HN -0.094 nan 8.280 nan 0.000 0.511 243 P HA -0.112 nan 4.420 nan 0.000 0.225 243 P C 1.044 178.436 177.300 0.153 0.000 1.148 243 P CA 0.954 64.091 63.100 0.061 0.000 0.779 243 P CB 0.084 31.734 31.700 -0.084 0.000 0.780 244 A N -0.937 122.090 122.820 0.346 0.000 2.076 244 A HA -0.124 4.196 4.320 0.000 0.000 0.220 244 A C 1.103 178.511 177.584 -0.292 0.000 1.160 244 A CA 0.699 52.696 52.037 -0.066 0.000 0.653 244 A CB -0.983 17.749 19.000 -0.447 0.000 0.801 244 A HN 0.272 nan 8.150 nan 0.000 0.455 245 W N -0.710 120.666 121.300 0.126 0.000 2.347 245 W HA 0.341 5.001 4.660 0.000 0.000 0.321 245 W C -2.411 174.143 176.519 0.058 0.000 0.971 245 W CA -1.954 55.435 57.345 0.074 0.000 1.508 245 W CB 0.519 30.007 29.460 0.048 0.000 1.299 245 W HN 0.193 nan 8.180 nan 0.000 0.399 246 P HA -0.170 nan 4.420 nan 0.000 0.215 246 P C 0.089 177.467 177.300 0.129 0.000 1.157 246 P CA 1.992 65.166 63.100 0.123 0.000 0.874 246 P CB 0.455 32.205 31.700 0.085 0.000 0.790 247 Q N -0.332 119.569 119.800 0.167 0.000 2.307 247 Q HA 0.222 4.562 4.340 0.000 0.000 0.262 247 Q C -0.090 175.948 176.000 0.064 0.000 0.961 247 Q CA -0.727 55.156 55.803 0.133 0.000 0.882 247 Q CB 1.228 30.122 28.738 0.260 0.000 1.264 247 Q HN -0.143 nan 8.270 nan 0.000 0.446 248 K N 1.664 122.042 120.400 -0.037 0.000 3.192 248 K HA 0.263 4.583 4.320 0.000 0.000 0.269 248 K C -0.622 175.830 176.600 -0.246 0.000 1.270 248 K CA -0.049 56.175 56.287 -0.106 0.000 1.249 248 K CB 0.013 32.463 32.500 -0.083 0.000 1.528 248 K HN 0.360 nan 8.250 nan 0.000 0.360 249 S N -0.161 115.277 115.700 -0.436 0.000 2.566 249 S HA 0.585 5.055 4.470 0.000 0.000 0.298 249 S C -0.420 173.827 174.600 -0.587 0.000 1.083 249 S CA -0.756 57.010 58.200 -0.723 0.000 0.978 249 S CB 2.366 64.640 63.200 -1.543 0.000 1.073 249 S HN 0.010 nan 8.310 nan 0.000 0.491 250 V N 1.645 121.331 119.914 -0.380 0.000 2.540 250 V HA 0.386 4.506 4.120 0.000 0.000 0.302 250 V C -1.000 175.122 176.094 0.047 0.000 1.035 250 V CA -0.822 61.418 62.300 -0.099 0.000 0.873 250 V CB 1.257 33.098 31.823 0.030 0.000 0.992 250 V HN 0.921 nan 8.190 nan 0.000 0.428 251 W N 3.833 125.245 121.300 0.185 0.000 2.216 251 W HA 0.406 5.066 4.660 0.000 0.000 0.326 251 W C 1.070 177.704 176.519 0.191 0.000 1.319 251 W CA 0.181 57.636 57.345 0.183 0.000 1.213 251 W CB 0.662 30.149 29.460 0.045 0.000 1.171 251 W HN 0.966 nan 8.180 nan 0.000 0.557 252 H N -1.094 118.358 119.070 0.635 0.000 3.710 252 H HA 0.193 4.749 4.556 0.000 0.000 0.245 252 H C 1.511 177.167 175.328 0.546 0.000 1.011 252 H CA -0.194 56.131 56.048 0.461 0.000 1.098 252 H CB -0.246 29.733 29.762 0.361 0.000 1.406 252 H HN 0.559 nan 8.280 nan 0.000 0.657 253 G N 0.956 110.131 108.800 0.625 0.000 2.296 253 G HA2 -0.263 3.698 3.960 0.000 0.000 0.282 253 G HA3 -0.263 3.698 3.960 0.000 0.000 0.282 253 G C -0.185 175.016 174.900 0.501 0.000 1.014 253 G CA 0.886 46.344 45.100 0.596 0.000 0.812 253 G HN 0.726 nan 8.290 nan 0.000 0.508 254 S N -0.433 115.647 115.700 0.632 0.000 2.634 254 S HA 0.651 5.122 4.470 0.000 0.000 0.296 254 S C -0.183 174.582 174.600 0.275 0.000 1.104 254 S CA -0.365 58.052 58.200 0.362 0.000 0.920 254 S CB 2.076 65.433 63.200 0.262 0.000 1.111 254 S HN 0.566 nan 8.310 nan 0.000 0.493 255 D N 0.095 120.585 120.400 0.150 0.000 2.478 255 D HA 0.346 4.986 4.640 0.000 0.000 0.269 255 D C -2.251 174.083 176.300 0.057 0.000 1.232 255 D CA -1.795 52.265 54.000 0.100 0.000 1.059 255 D CB -0.567 40.269 40.800 0.059 0.000 1.104 255 D HN 0.116 nan 8.370 nan 0.000 0.566 256 P HA -0.000 nan 4.420 nan 0.000 0.228 256 P C 0.462 177.779 177.300 0.030 0.000 1.151 256 P CA 0.913 64.004 63.100 -0.015 0.000 0.770 256 P CB 0.146 31.831 31.700 -0.026 0.000 0.786 257 S N -1.794 113.943 115.700 0.062 0.000 2.556 257 S HA 0.338 4.809 4.470 0.000 0.000 0.216 257 S C 1.443 176.114 174.600 0.117 0.000 0.970 257 S CA 0.415 58.652 58.200 0.062 0.000 0.912 257 S CB -0.346 62.827 63.200 -0.046 0.000 0.790 257 S HN 0.302 nan 8.310 nan 0.000 0.504 258 G N 2.323 111.261 108.800 0.231 0.000 2.137 258 G HA2 -0.246 3.714 3.960 0.000 0.000 0.237 258 G HA3 -0.246 3.714 3.960 0.000 0.000 0.237 258 G C -0.130 174.808 174.900 0.063 0.000 1.002 258 G CA -0.416 44.764 45.100 0.133 0.000 0.702 258 G HN 0.447 nan 8.290 nan 0.000 0.515 259 R N 0.235 120.777 120.500 0.071 0.000 2.368 259 R HA 0.481 4.821 4.340 0.000 0.000 0.302 259 R C 1.110 177.466 176.300 0.094 0.000 1.002 259 R CA -0.777 55.362 56.100 0.065 0.000 0.929 259 R CB 1.027 31.345 30.300 0.029 0.000 1.073 259 R HN 0.520 nan 8.270 nan 0.000 0.464 260 R N 3.428 123.992 120.500 0.107 0.000 2.585 260 R HA -0.000 4.340 4.340 0.000 0.000 0.275 260 R C -0.826 175.465 176.300 -0.015 0.000 1.018 260 R CA 0.299 56.473 56.100 0.124 0.000 1.072 260 R CB 0.302 30.714 30.300 0.188 0.000 0.953 260 R HN 0.540 nan 8.270 nan 0.000 0.419 261 L N 5.755 126.925 121.223 -0.088 0.000 2.321 261 L HA 0.210 4.550 4.340 0.000 0.000 0.272 261 L C 1.355 177.836 176.870 -0.649 0.000 1.050 261 L CA -0.438 54.275 54.840 -0.213 0.000 0.893 261 L CB 1.057 43.078 42.059 -0.065 0.000 1.272 261 L HN 0.845 nan 8.230 nan 0.000 0.435 262 M N 0.274 119.463 119.600 -0.685 0.000 2.346 262 M HA -0.164 4.316 4.480 0.000 0.000 0.263 262 M C 1.218 177.139 176.300 -0.632 0.000 1.064 262 M CA 1.764 56.498 55.300 -0.944 0.000 1.083 262 M CB -0.073 32.301 32.600 -0.377 0.000 1.399 262 M HN 0.553 nan 8.290 nan 0.000 0.435 263 E N -1.248 118.728 120.200 -0.374 0.000 2.472 263 E HA 0.057 4.407 4.350 0.000 0.000 0.196 263 E C 0.444 176.946 176.600 -0.162 0.000 1.033 263 E CA 0.044 56.324 56.400 -0.200 0.000 0.886 263 E CB 0.491 30.121 29.700 -0.116 0.000 0.944 263 E HN 0.103 nan 8.360 nan 0.000 0.492 264 S N 0.525 116.093 115.700 -0.221 0.000 2.300 264 S HA 0.133 4.603 4.470 0.000 0.000 0.172 264 S C -0.990 173.564 174.600 -0.076 0.000 1.484 264 S CA -0.609 57.534 58.200 -0.095 0.000 1.265 264 S CB -0.035 63.160 63.200 -0.009 0.000 1.313 264 S HN 0.349 nan 8.310 nan 0.000 0.387 265 Y N -1.313 118.775 120.300 -0.353 0.000 2.811 265 Y HA 0.362 4.913 4.550 0.000 0.000 0.245 265 Y C 0.194 175.309 175.900 -1.308 0.000 1.041 265 Y CA -2.269 55.355 58.100 -0.794 0.000 1.110 265 Y CB -1.790 36.351 38.460 -0.532 0.000 1.212 265 Y HN 0.216 nan 8.280 nan 0.000 0.635 266 c N 2.992 121.219 118.600 -0.622 0.000 4.028 266 c HA -0.226 4.344 4.570 0.000 0.000 0.300 266 c C 0.619 174.444 174.090 -0.442 0.000 1.399 266 c CA 1.145 57.148 56.329 -0.544 0.000 2.051 266 c CB -2.339 39.758 42.510 -0.689 0.000 1.318 266 c HN 0.718 nan 8.230 nan 0.000 0.696 267 E N -1.859 118.202 120.200 -0.233 0.000 2.252 267 E HA -0.271 4.079 4.350 0.000 0.000 0.218 267 E C 0.696 177.054 176.600 -0.404 0.000 1.253 267 E CA 1.746 58.045 56.400 -0.168 0.000 0.705 267 E CB -1.938 27.695 29.700 -0.111 0.000 1.172 267 E HN 1.299 nan 8.360 nan 0.000 0.369 268 T N -1.440 112.534 114.554 -0.967 0.000 4.039 268 T HA -0.245 4.105 4.350 0.000 0.000 0.352 268 T C 0.077 174.442 174.700 -0.557 0.000 0.756 268 T CA 1.755 63.171 62.100 -1.140 0.000 1.923 268 T CB -2.076 66.381 68.868 -0.685 0.000 1.848 268 T HN 0.565 nan 8.240 nan 0.000 0.835 269 W N -1.275 119.823 121.300 -0.336 0.000 5.361 269 W HA -0.267 4.393 4.660 0.000 0.000 0.385 269 W C 0.974 177.391 176.519 -0.171 0.000 1.458 269 W CA 0.547 57.744 57.345 -0.247 0.000 0.922 269 W CB -2.062 27.270 29.460 -0.213 0.000 2.606 269 W HN 0.509 nan 8.180 nan 0.000 1.450 270 R N -1.155 119.308 120.500 -0.062 0.000 2.476 270 R HA 0.207 4.547 4.340 0.000 0.000 0.276 270 R C 0.665 176.947 176.300 -0.031 0.000 0.941 270 R CA 0.427 56.508 56.100 -0.031 0.000 1.088 270 R CB 1.358 31.625 30.300 -0.054 0.000 1.216 270 R HN 0.037 nan 8.270 nan 0.000 0.533 271 T N 0.828 115.349 114.554 -0.055 0.000 2.912 271 T HA 0.174 4.524 4.350 0.000 0.000 0.299 271 T C -0.526 174.167 174.700 -0.013 0.000 1.052 271 T CA -0.662 61.420 62.100 -0.030 0.000 0.996 271 T CB 1.888 70.732 68.868 -0.040 0.000 1.070 271 T HN 0.337 nan 8.240 nan 0.000 0.465 272 E N 1.709 121.935 120.200 0.043 0.000 2.651 272 E HA 0.245 4.595 4.350 0.000 0.000 0.208 272 E C 0.249 176.983 176.600 0.223 0.000 0.997 272 E CA -0.500 55.964 56.400 0.107 0.000 1.020 272 E CB 0.576 30.328 29.700 0.086 0.000 1.052 272 E HN 0.385 nan 8.360 nan 0.000 0.465 273 T N 1.171 115.793 114.554 0.113 0.000 2.930 273 T HA -0.010 4.340 4.350 0.000 0.000 0.306 273 T C 1.546 176.280 174.700 0.057 0.000 1.045 273 T CA 0.738 62.879 62.100 0.068 0.000 1.134 273 T CB 1.211 70.090 68.868 0.019 0.000 0.961 273 T HN 0.403 nan 8.240 nan 0.000 0.545 274 T N 1.911 116.448 114.554 -0.029 0.000 2.881 274 T HA -0.018 4.332 4.350 0.000 0.000 0.270 274 T C 2.121 176.829 174.700 0.013 0.000 1.068 274 T CA 1.235 63.322 62.100 -0.021 0.000 1.131 274 T CB -0.592 68.207 68.868 -0.116 0.000 0.871 274 T HN 0.670 nan 8.240 nan 0.000 0.479 275 G N 1.144 109.944 108.800 -0.000 0.000 2.534 275 G HA2 0.421 4.381 3.960 0.000 0.000 0.217 275 G HA3 0.421 4.381 3.960 0.000 0.000 0.217 275 G C 0.558 175.466 174.900 0.013 0.000 1.128 275 G CA 0.220 45.323 45.100 0.005 0.000 0.784 275 G HN 0.891 nan 8.290 nan 0.000 0.542 276 A N -0.174 122.656 122.820 0.016 0.000 2.294 276 A HA 0.766 5.086 4.320 0.000 0.000 0.330 276 A C 0.301 177.902 177.584 0.028 0.000 1.133 276 A CA 0.216 52.255 52.037 0.003 0.000 0.836 276 A CB 1.078 20.062 19.000 -0.026 0.000 1.190 276 A HN 0.530 nan 8.150 nan 0.000 0.492 277 T N -1.662 112.904 114.554 0.019 0.000 2.916 277 T HA 0.819 5.169 4.350 0.000 0.000 0.292 277 T C -0.166 174.550 174.700 0.026 0.000 1.064 277 T CA -0.124 62.022 62.100 0.077 0.000 1.011 277 T CB 1.831 70.764 68.868 0.108 0.000 1.152 277 T HN 1.737 nan 8.240 nan 0.000 0.510 278 G N 0.322 109.224 108.800 0.170 0.000 2.696 278 G HA2 0.527 4.487 3.960 0.000 0.000 0.295 278 G HA3 0.527 4.487 3.960 0.000 0.000 0.295 278 G C -1.444 173.711 174.900 0.425 0.000 1.398 278 G CA -0.801 44.383 45.100 0.141 0.000 0.920 278 G HN 0.774 nan 8.290 nan 0.000 0.492 279 Q N -0.177 119.804 119.800 0.301 0.000 2.304 279 Q HA 0.641 4.981 4.340 0.000 0.000 0.260 279 Q C 0.147 176.146 176.000 -0.002 0.000 0.965 279 Q CA 0.455 56.355 55.803 0.161 0.000 0.898 279 Q CB 1.257 30.081 28.738 0.143 0.000 1.196 279 Q HN 0.918 nan 8.270 nan 0.000 0.402 280 A N 2.349 125.136 122.820 -0.054 0.000 2.485 280 A HA 0.871 5.191 4.320 0.000 0.000 0.292 280 A C -1.158 176.392 177.584 -0.056 0.000 1.147 280 A CA -0.540 51.414 52.037 -0.139 0.000 0.750 280 A CB 2.150 21.077 19.000 -0.123 0.000 1.331 280 A HN 0.580 nan 8.150 nan 0.000 0.419 281 S N -0.621 115.062 115.700 -0.027 0.000 2.540 281 S HA 0.579 5.049 4.470 0.000 0.000 0.275 281 S C -0.683 173.845 174.600 -0.120 0.000 1.123 281 S CA -0.151 58.078 58.200 0.048 0.000 0.907 281 S CB 1.599 64.934 63.200 0.225 0.000 1.081 281 S HN 1.353 nan 8.310 nan 0.000 0.476 282 S N 3.711 119.342 115.700 -0.114 0.000 2.448 282 S HA 0.258 4.728 4.470 0.000 0.000 0.279 282 S C 1.058 175.581 174.600 -0.128 0.000 1.195 282 S CA -0.657 57.450 58.200 -0.155 0.000 1.051 282 S CB 0.242 63.371 63.200 -0.117 0.000 0.948 282 S HN 0.699 nan 8.310 nan 0.000 0.493 283 L N 6.037 127.167 121.223 -0.156 0.000 2.275 283 L HA 0.133 4.473 4.340 0.000 0.000 0.215 283 L C 1.730 178.525 176.870 -0.126 0.000 1.119 283 L CA 1.478 56.230 54.840 -0.145 0.000 0.790 283 L CB -0.482 41.471 42.059 -0.178 0.000 0.919 283 L HN 0.794 nan 8.230 nan 0.000 0.443 284 L N -1.133 120.023 121.223 -0.111 0.000 2.465 284 L HA -0.099 4.241 4.340 0.000 0.000 0.224 284 L C 2.256 179.079 176.870 -0.078 0.000 1.145 284 L CA 0.974 55.761 54.840 -0.089 0.000 0.834 284 L CB -0.415 41.599 42.059 -0.075 0.000 0.944 284 L HN 0.436 nan 8.230 nan 0.000 0.451 285 S N -1.489 114.164 115.700 -0.079 0.000 2.528 285 S HA 0.129 4.599 4.470 0.000 0.000 0.219 285 S C 1.614 176.171 174.600 -0.073 0.000 0.985 285 S CA 0.389 58.550 58.200 -0.066 0.000 0.914 285 S CB 0.438 63.603 63.200 -0.059 0.000 0.776 285 S HN 0.457 nan 8.310 nan 0.000 0.526 286 G N 1.225 109.972 108.800 -0.088 0.000 2.159 286 G HA2 -0.241 3.719 3.960 0.000 0.000 0.256 286 G HA3 -0.241 3.719 3.960 0.000 0.000 0.256 286 G C 0.006 174.845 174.900 -0.100 0.000 0.977 286 G CA -0.010 45.033 45.100 -0.096 0.000 0.652 286 G HN 0.596 nan 8.290 nan 0.000 0.531 287 R N -0.636 119.808 120.500 -0.094 0.000 2.494 287 R HA 0.622 4.962 4.340 0.000 0.000 0.305 287 R C 1.136 177.382 176.300 -0.089 0.000 0.959 287 R CA -0.857 55.184 56.100 -0.097 0.000 0.864 287 R CB 1.184 31.437 30.300 -0.079 0.000 1.159 287 R HN 0.126 nan 8.270 nan 0.000 0.446 288 L N 2.709 123.866 121.223 -0.109 0.000 2.446 288 L HA 0.106 4.447 4.340 0.000 0.000 0.219 288 L C 0.903 177.750 176.870 -0.039 0.000 1.116 288 L CA 0.888 55.693 54.840 -0.059 0.000 0.844 288 L CB 0.188 42.190 42.059 -0.095 0.000 0.970 288 L HN 0.474 nan 8.230 nan 0.000 0.457 289 L N -0.622 120.509 121.223 -0.153 0.000 3.154 289 L HA 0.245 4.585 4.340 0.000 0.000 0.266 289 L C 0.415 177.229 176.870 -0.094 0.000 1.300 289 L CA -0.226 54.433 54.840 -0.302 0.000 1.028 289 L CB 0.197 42.041 42.059 -0.359 0.000 1.412 289 L HN 0.087 nan 8.230 nan 0.000 0.564 290 E N 1.128 121.353 120.200 0.042 0.000 2.425 290 E HA 0.051 4.401 4.350 0.000 0.000 0.258 290 E C -0.090 176.626 176.600 0.194 0.000 1.151 290 E CA 0.094 56.541 56.400 0.077 0.000 0.958 290 E CB 0.627 30.360 29.700 0.056 0.000 0.968 290 E HN 0.151 nan 8.360 nan 0.000 0.451 291 Q N 2.342 122.222 119.800 0.133 0.000 2.560 291 Q HA 0.240 4.580 4.340 0.000 0.000 0.238 291 Q C -0.961 175.109 176.000 0.117 0.000 1.079 291 Q CA -0.300 55.599 55.803 0.161 0.000 0.866 291 Q CB 0.882 29.687 28.738 0.112 0.000 1.153 291 Q HN 0.146 nan 8.270 nan 0.000 0.530 292 K N 0.844 121.317 120.400 0.122 0.000 2.426 292 K HA 0.619 4.939 4.320 0.000 0.000 0.254 292 K C -0.706 175.965 176.600 0.118 0.000 0.936 292 K CA -0.662 55.680 56.287 0.091 0.000 0.801 292 K CB 2.417 34.951 32.500 0.057 0.000 1.139 292 K HN 0.362 nan 8.250 nan 0.000 0.424 293 A N 2.126 125.016 122.820 0.117 0.000 2.316 293 A HA 0.613 4.933 4.320 0.000 0.000 0.311 293 A C -0.089 177.601 177.584 0.176 0.000 1.339 293 A CA -0.403 51.721 52.037 0.144 0.000 0.960 293 A CB 0.011 19.072 19.000 0.101 0.000 1.152 293 A HN 0.712 nan 8.150 nan 0.000 0.547 294 A N 2.252 125.237 122.820 0.275 0.000 2.311 294 A HA 0.727 5.047 4.320 0.000 0.000 0.334 294 A C 0.624 178.419 177.584 0.350 0.000 1.139 294 A CA -0.205 52.012 52.037 0.301 0.000 0.830 294 A CB 0.704 19.912 19.000 0.345 0.000 1.234 294 A HN 1.279 nan 8.150 nan 0.000 0.483 295 S N -0.160 115.694 115.700 0.257 0.000 2.549 295 S HA 0.054 4.524 4.470 0.000 0.000 0.283 295 S C 1.044 175.863 174.600 0.365 0.000 1.320 295 S CA -0.333 58.007 58.200 0.233 0.000 1.058 295 S CB -0.105 63.190 63.200 0.158 0.000 0.882 295 S HN 0.699 nan 8.310 nan 0.000 0.498 296 c N 4.060 122.815 118.600 0.258 0.000 2.449 296 c HA 0.037 4.608 4.570 0.000 0.000 0.283 296 c C 2.149 176.387 174.090 0.246 0.000 1.453 296 c CA 0.493 56.935 56.329 0.188 0.000 1.779 296 c CB -2.144 40.361 42.510 -0.007 0.000 1.779 296 c HN 1.044 nan 8.230 nan 0.000 0.546 297 H N 1.323 120.469 119.070 0.127 0.000 2.502 297 H HA 0.097 4.653 4.556 0.000 0.000 0.283 297 H C 0.937 176.312 175.328 0.080 0.000 1.015 297 H CA 0.642 56.742 56.048 0.087 0.000 1.298 297 H CB -0.192 29.601 29.762 0.053 0.000 1.411 297 H HN 0.401 nan 8.280 nan 0.000 0.556 298 N N 0.345 119.099 118.700 0.090 0.000 2.441 298 N HA -0.041 4.699 4.740 0.000 0.000 0.251 298 N C -0.597 174.810 175.510 -0.172 0.000 1.242 298 N CA 0.333 53.263 53.050 -0.200 0.000 0.898 298 N CB 0.923 38.983 38.487 -0.713 0.000 1.100 298 N HN 0.106 nan 8.380 nan 0.000 0.443 299 S N 2.016 117.612 115.700 -0.174 0.000 2.434 299 S HA 0.350 4.820 4.470 0.000 0.000 0.318 299 S C -0.728 173.923 174.600 0.084 0.000 1.062 299 S CA -0.538 57.674 58.200 0.021 0.000 1.116 299 S CB -0.029 63.194 63.200 0.039 0.000 0.977 299 S HN 0.306 nan 8.310 nan 0.000 0.480 300 Y N 1.128 121.445 120.300 0.027 0.000 2.631 300 Y HA 0.560 5.110 4.550 0.000 0.000 0.328 300 Y C 0.635 176.578 175.900 0.073 0.000 1.118 300 Y CA -2.074 55.926 58.100 -0.167 0.000 1.206 300 Y CB 0.448 38.414 38.460 -0.823 0.000 1.337 300 Y HN 0.400 nan 8.280 nan 0.000 0.515 301 I N 1.233 121.932 120.570 0.216 0.000 2.634 301 I HA 0.245 4.415 4.170 0.000 0.000 0.284 301 I C -0.626 175.608 176.117 0.195 0.000 1.124 301 I CA -0.235 61.170 61.300 0.175 0.000 1.417 301 I CB 0.360 38.313 38.000 -0.078 0.000 1.396 301 I HN 0.024 nan 8.210 nan 0.000 0.571 302 V N 7.120 127.160 119.914 0.211 0.000 2.444 302 V HA 0.420 4.540 4.120 0.000 0.000 0.294 302 V C 0.041 176.220 176.094 0.140 0.000 1.022 302 V CA -0.572 61.851 62.300 0.205 0.000 0.850 302 V CB 1.651 33.597 31.823 0.204 0.000 0.992 302 V HN 0.476 nan 8.190 nan 0.000 0.426 303 L N 3.409 124.716 121.223 0.140 0.000 2.387 303 L HA 0.689 5.029 4.340 0.000 0.000 0.266 303 L C -0.567 176.431 176.870 0.214 0.000 1.059 303 L CA -0.406 54.480 54.840 0.077 0.000 0.801 303 L CB 1.731 43.733 42.059 -0.095 0.000 1.223 303 L HN 0.566 nan 8.230 nan 0.000 0.456 304 c N 2.102 120.825 118.600 0.204 0.000 2.482 304 c HA 0.642 5.212 4.570 0.000 0.000 0.317 304 c C -0.315 174.017 174.090 0.403 0.000 1.197 304 c CA -0.643 55.910 56.329 0.373 0.000 1.432 304 c CB 1.301 44.127 42.510 0.528 0.000 2.062 304 c HN 0.560 nan 8.230 nan 0.000 0.471 305 I N 2.051 122.852 120.570 0.385 0.000 2.474 305 I HA 0.437 4.607 4.170 0.000 0.000 0.294 305 I C 0.025 176.103 176.117 -0.065 0.000 1.005 305 I CA -0.116 61.328 61.300 0.240 0.000 1.113 305 I CB 1.270 39.483 38.000 0.355 0.000 1.289 305 I HN 0.772 nan 8.210 nan 0.000 0.436 306 E N 5.403 125.392 120.200 -0.352 0.000 2.373 306 E HA 0.045 4.395 4.350 0.000 0.000 0.267 306 E C 0.624 176.987 176.600 -0.396 0.000 1.032 306 E CA -0.081 55.883 56.400 -0.728 0.000 0.889 306 E CB 0.618 29.912 29.700 -0.677 0.000 0.984 306 E HN 0.709 nan 8.360 nan 0.000 0.425 307 N N 1.998 120.489 118.700 -0.349 0.000 2.446 307 N HA -0.078 4.662 4.740 0.000 0.000 0.179 307 N C -0.681 174.670 175.510 -0.264 0.000 1.054 307 N CA 0.423 53.297 53.050 -0.293 0.000 0.905 307 N CB 0.308 38.669 38.487 -0.211 0.000 0.973 307 N HN 0.279 nan 8.380 nan 0.000 0.448 308 S N -0.455 115.112 115.700 -0.222 0.000 2.567 308 S HA 0.444 4.914 4.470 0.000 0.000 0.270 308 S C -0.674 173.854 174.600 -0.120 0.000 1.152 308 S CA -1.171 56.925 58.200 -0.175 0.000 0.835 308 S CB 0.458 63.529 63.200 -0.215 0.000 1.115 308 S HN 0.239 nan 8.310 nan 0.000 0.459 309 F N 1.801 121.690 119.950 -0.101 0.000 2.389 309 F HA 0.761 5.288 4.527 0.000 0.000 0.337 309 F C 0.694 176.466 175.800 -0.046 0.000 1.112 309 F CA -1.030 56.931 58.000 -0.064 0.000 1.192 309 F CB 0.185 39.157 39.000 -0.047 0.000 1.185 309 F HN 0.957 nan 8.300 nan 0.000 0.552 310 M N 0.000 119.709 119.600 0.182 0.000 2.572 310 M HA 0.000 4.480 4.480 0.000 0.000 0.227 310 M CA 0.000 55.354 55.300 0.089 0.000 0.988 310 M CB 0.000 32.722 32.600 0.203 0.000 1.302 310 M HN 0.000 nan 8.290 nan 0.000 0.411