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 3eoa_1_I DATA FIRST_RESID 128 DATA SEQUENCE GNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KRKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LFTELQKKI 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 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 128 G C 0.000 174.860 174.900 -0.067 0.000 0.946 128 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 129 N N -0.114 118.528 118.700 -0.097 0.000 2.524 129 N HA 0.514 5.254 4.740 -0.001 0.000 0.283 129 N C -0.485 174.858 175.510 -0.278 0.000 1.142 129 N CA -0.238 52.716 53.050 -0.159 0.000 0.984 129 N CB 2.881 41.302 38.487 -0.111 0.000 1.155 129 N HN 0.767 nan 8.380 nan 0.000 0.467 130 V N -0.880 118.741 119.914 -0.488 0.000 2.823 130 V HA 0.426 4.546 4.120 -0.001 0.000 0.312 130 V C -1.594 174.182 176.094 -0.530 0.000 1.072 130 V CA -0.860 61.105 62.300 -0.558 0.000 0.937 130 V CB 1.987 33.376 31.823 -0.725 0.000 1.013 130 V HN 0.655 nan 8.190 nan 0.000 0.430 131 D N 4.909 125.105 120.400 -0.339 0.000 2.373 131 D HA 0.496 5.136 4.640 -0.001 0.000 0.227 131 D C -0.573 175.797 176.300 0.116 0.000 1.091 131 D CA 0.379 54.255 54.000 -0.207 0.000 0.840 131 D CB 1.693 42.282 40.800 -0.352 0.000 1.060 131 D HN 0.748 nan 8.370 nan 0.000 0.502 132 L N 2.630 123.912 121.223 0.098 0.000 2.322 132 L HA 0.514 4.853 4.340 -0.001 0.000 0.281 132 L C -1.178 175.751 176.870 0.099 0.000 1.014 132 L CA -0.718 54.188 54.840 0.109 0.000 0.815 132 L CB 1.487 43.559 42.059 0.023 0.000 1.247 132 L HN 0.026 nan 8.230 nan 0.000 0.421 133 V N 4.941 124.870 119.914 0.025 0.000 2.417 133 V HA 0.370 4.489 4.120 -0.001 0.000 0.291 133 V C -0.555 175.454 176.094 -0.142 0.000 1.024 133 V CA -0.378 61.834 62.300 -0.148 0.000 0.861 133 V CB 1.511 33.171 31.823 -0.272 0.000 0.985 133 V HN 0.463 nan 8.190 nan 0.000 0.436 134 F N 5.266 125.261 119.950 0.075 0.000 2.390 134 F HA 0.444 4.971 4.527 -0.001 0.000 0.361 134 F C 0.041 175.970 175.800 0.215 0.000 1.124 134 F CA -0.462 57.637 58.000 0.165 0.000 1.149 134 F CB 1.222 40.311 39.000 0.148 0.000 1.160 134 F HN 0.276 nan 8.300 nan 0.000 0.501 135 L N 7.670 129.119 121.223 0.376 0.000 2.360 135 L HA 0.421 4.760 4.340 -0.001 0.000 0.265 135 L C -0.821 176.350 176.870 0.502 0.000 1.066 135 L CA -0.630 54.395 54.840 0.308 0.000 0.929 135 L CB -0.731 41.383 42.059 0.092 0.000 1.306 135 L HN 0.342 nan 8.230 nan 0.000 0.434 136 F N 0.559 120.737 119.950 0.379 0.000 2.421 136 F HA 0.594 5.120 4.527 -0.001 0.000 0.337 136 F C 0.252 176.116 175.800 0.106 0.000 1.105 136 F CA -1.272 56.891 58.000 0.272 0.000 1.049 136 F CB 0.373 39.434 39.000 0.103 0.000 1.139 136 F HN 0.308 nan 8.300 nan 0.000 0.479 137 D N 1.700 122.110 120.400 0.017 0.000 2.414 137 D HA 0.371 5.010 4.640 -0.001 0.000 0.242 137 D C 0.557 176.827 176.300 -0.050 0.000 1.129 137 D CA 0.278 53.992 54.000 -0.475 0.000 0.885 137 D CB 1.448 42.173 40.800 -0.125 0.000 1.198 137 D HN 0.910 nan 8.370 nan 0.000 0.437 138 G N 1.256 109.950 108.800 -0.177 0.000 4.552 138 G HA2 0.202 4.162 3.960 -0.001 0.000 0.281 138 G HA3 0.202 4.162 3.960 -0.001 0.000 0.281 138 G C 0.231 175.183 174.900 0.086 0.000 1.037 138 G CA 0.085 45.259 45.100 0.124 0.000 0.806 138 G HN 0.511 nan 8.290 nan 0.000 0.495 139 S N -0.117 115.604 115.700 0.034 0.000 2.641 139 S HA 0.318 4.788 4.470 -0.001 0.000 0.261 139 S C 1.841 176.454 174.600 0.022 0.000 1.257 139 S CA -0.029 58.172 58.200 0.001 0.000 0.983 139 S CB 0.751 63.942 63.200 -0.015 0.000 0.990 139 S HN 0.401 nan 8.310 nan 0.000 0.572 140 M N 0.226 119.793 119.600 -0.055 0.000 2.619 140 M HA 0.057 4.536 4.480 -0.001 0.000 0.251 140 M C 1.344 177.630 176.300 -0.023 0.000 1.106 140 M CA 1.038 56.276 55.300 -0.104 0.000 1.086 140 M CB -0.758 31.782 32.600 -0.100 0.000 1.465 140 M HN 0.654 nan 8.290 nan 0.000 0.506 141 S N 0.120 115.852 115.700 0.053 0.000 2.501 141 S HA 0.222 4.691 4.470 -0.001 0.000 0.220 141 S C 0.824 175.506 174.600 0.136 0.000 0.997 141 S CA -0.297 57.973 58.200 0.116 0.000 0.919 141 S CB -0.192 63.126 63.200 0.198 0.000 0.778 141 S HN 0.367 nan 8.310 nan 0.000 0.523 142 L N 2.320 123.642 121.223 0.166 0.000 2.397 142 L HA 0.492 4.832 4.340 -0.001 0.000 0.271 142 L C 0.272 177.232 176.870 0.150 0.000 1.148 142 L CA 0.447 55.383 54.840 0.160 0.000 0.825 142 L CB 0.449 42.654 42.059 0.244 0.000 1.117 142 L HN 0.279 nan 8.230 nan 0.000 0.456 143 Q N 4.759 124.564 119.800 0.008 0.000 2.245 143 Q HA 0.353 4.693 4.340 -0.001 0.000 0.256 143 Q C -1.499 174.518 176.000 0.029 0.000 0.942 143 Q CA -1.558 54.248 55.803 0.006 0.000 0.896 143 Q CB 1.366 30.064 28.738 -0.066 0.000 1.272 143 Q HN 0.248 nan 8.270 nan 0.000 0.442 144 P HA -0.235 nan 4.420 nan 0.000 0.218 144 P C 0.106 177.430 177.300 0.040 0.000 1.146 144 P CA 1.483 64.636 63.100 0.089 0.000 0.820 144 P CB 0.455 32.193 31.700 0.063 0.000 0.778 145 D N -0.011 120.374 120.400 -0.025 0.000 2.137 145 D HA -0.135 4.505 4.640 -0.001 0.000 0.202 145 D C 1.889 178.104 176.300 -0.142 0.000 0.970 145 D CA 1.018 54.980 54.000 -0.064 0.000 0.837 145 D CB -0.251 40.511 40.800 -0.063 0.000 0.981 145 D HN 0.160 nan 8.370 nan 0.000 0.475 146 E N -0.941 119.090 120.200 -0.281 0.000 2.107 146 E HA -0.088 4.262 4.350 -0.001 0.000 0.191 146 E C 1.670 178.052 176.600 -0.363 0.000 0.982 146 E CA 0.365 56.365 56.400 -0.666 0.000 0.809 146 E CB -0.199 28.713 29.700 -1.314 0.000 0.756 146 E HN 0.327 nan 8.360 nan 0.000 0.459 147 F N 2.017 121.770 119.950 -0.328 0.000 2.146 147 F HA -0.209 4.317 4.527 -0.001 0.000 0.298 147 F C 2.492 178.178 175.800 -0.191 0.000 1.096 147 F CA 1.567 59.406 58.000 -0.268 0.000 1.275 147 F CB 0.004 38.716 39.000 -0.480 0.000 1.008 147 F HN -0.081 nan 8.300 nan 0.000 0.480 148 Q N 0.941 120.692 119.800 -0.083 0.000 2.124 148 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 148 Q C 2.061 177.961 176.000 -0.167 0.000 0.977 148 Q CA 1.896 57.620 55.803 -0.132 0.000 0.850 148 Q CB -0.299 28.409 28.738 -0.050 0.000 0.901 148 Q HN 0.376 nan 8.270 nan 0.000 0.429 149 K N -0.372 119.959 120.400 -0.115 0.000 2.097 149 K HA -0.063 4.256 4.320 -0.001 0.000 0.205 149 K C 2.063 178.641 176.600 -0.036 0.000 1.050 149 K CA 1.358 57.617 56.287 -0.047 0.000 0.938 149 K CB -0.150 32.372 32.500 0.037 0.000 0.718 149 K HN 0.276 nan 8.250 nan 0.000 0.442 150 I N 1.180 121.707 120.570 -0.072 0.000 2.226 150 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 150 I C 2.134 178.100 176.117 -0.251 0.000 1.100 150 I CA 1.221 62.477 61.300 -0.073 0.000 1.374 150 I CB -0.252 37.695 38.000 -0.088 0.000 1.057 150 I HN 0.112 nan 8.210 nan 0.000 0.413 151 L N 0.173 121.117 121.223 -0.465 0.000 2.046 151 L HA -0.246 4.093 4.340 -0.001 0.000 0.208 151 L C 2.137 178.771 176.870 -0.393 0.000 1.077 151 L CA 1.286 55.794 54.840 -0.553 0.000 0.747 151 L CB -0.708 41.019 42.059 -0.553 0.000 0.896 151 L HN 0.266 nan 8.230 nan 0.000 0.432 152 D N -0.440 119.798 120.400 -0.270 0.000 2.144 152 D HA -0.194 4.445 4.640 -0.001 0.000 0.200 152 D C 1.870 178.014 176.300 -0.260 0.000 0.978 152 D CA 1.012 54.869 54.000 -0.237 0.000 0.833 152 D CB -0.169 40.534 40.800 -0.161 0.000 0.961 152 D HN 0.208 nan 8.370 nan 0.000 0.470 153 F N 1.492 121.252 119.950 -0.318 0.000 2.069 153 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 153 F C 2.280 177.837 175.800 -0.404 0.000 1.113 153 F CA 1.427 59.242 58.000 -0.308 0.000 1.214 153 F CB -0.442 38.456 39.000 -0.172 0.000 0.978 153 F HN -0.170 nan 8.300 nan 0.000 0.474 154 M N 0.296 119.454 119.600 -0.737 0.000 2.144 154 M HA -0.245 4.234 4.480 -0.001 0.000 0.260 154 M C 2.052 177.775 176.300 -0.962 0.000 1.067 154 M CA 1.868 56.456 55.300 -1.187 0.000 1.095 154 M CB -0.555 31.292 32.600 -1.255 0.000 1.365 154 M HN 0.140 nan 8.290 nan 0.000 0.406 155 K N 0.223 120.226 120.400 -0.662 0.000 2.001 155 K HA -0.121 4.198 4.320 -0.001 0.000 0.208 155 K C 1.594 177.895 176.600 -0.499 0.000 1.048 155 K CA 1.301 57.289 56.287 -0.499 0.000 0.932 155 K CB -0.289 31.985 32.500 -0.375 0.000 0.715 155 K HN 0.230 nan 8.250 nan 0.000 0.437 156 D N 0.882 120.915 120.400 -0.613 0.000 2.158 156 D HA -0.149 4.490 4.640 -0.001 0.000 0.197 156 D C 1.994 177.913 176.300 -0.635 0.000 0.995 156 D CA 0.955 54.462 54.000 -0.821 0.000 0.846 156 D CB -0.316 39.599 40.800 -1.476 0.000 0.941 156 D HN -0.061 nan 8.370 nan 0.000 0.456 157 V N 0.955 120.520 119.914 -0.581 0.000 2.237 157 V HA -0.277 3.842 4.120 -0.001 0.000 0.245 157 V C 2.596 178.555 176.094 -0.225 0.000 1.046 157 V CA 1.559 63.708 62.300 -0.251 0.000 1.007 157 V CB -0.469 31.158 31.823 -0.327 0.000 0.638 157 V HN 0.207 nan 8.190 nan 0.000 0.445 158 M N -0.510 118.835 119.600 -0.425 0.000 2.073 158 M HA -0.279 4.201 4.480 -0.001 0.000 0.258 158 M C 2.329 178.527 176.300 -0.169 0.000 1.070 158 M CA 2.106 57.102 55.300 -0.507 0.000 1.103 158 M CB -0.687 31.571 32.600 -0.570 0.000 1.321 158 M HN 0.230 nan 8.290 nan 0.000 0.405 159 K N 0.322 120.628 120.400 -0.156 0.000 2.089 159 K HA -0.253 4.066 4.320 -0.001 0.000 0.210 159 K C 2.020 178.627 176.600 0.012 0.000 1.048 159 K CA 1.921 58.171 56.287 -0.062 0.000 0.926 159 K CB -0.277 32.162 32.500 -0.103 0.000 0.714 159 K HN 0.237 nan 8.250 nan 0.000 0.448 160 K N 1.229 121.656 120.400 0.045 0.000 2.001 160 K HA -0.086 4.234 4.320 -0.001 0.000 0.208 160 K C 0.911 177.534 176.600 0.038 0.000 1.048 160 K CA 1.063 57.401 56.287 0.086 0.000 0.932 160 K CB 0.001 32.606 32.500 0.175 0.000 0.715 160 K HN 0.014 nan 8.250 nan 0.000 0.437 161 L N 2.705 123.937 121.223 0.015 0.000 2.821 161 L HA 0.121 4.460 4.340 -0.001 0.000 0.239 161 L C -0.255 176.728 176.870 0.187 0.000 1.391 161 L CA -0.694 54.148 54.840 0.003 0.000 1.231 161 L CB -0.265 41.713 42.059 -0.135 0.000 1.598 161 L HN 0.262 nan 8.230 nan 0.000 0.428 162 S N -1.648 114.146 115.700 0.157 0.000 2.677 162 S HA 0.438 4.907 4.470 -0.001 0.000 0.304 162 S C 0.319 175.008 174.600 0.148 0.000 1.108 162 S CA -0.804 57.526 58.200 0.218 0.000 0.944 162 S CB 1.737 65.038 63.200 0.168 0.000 1.127 162 S HN 0.413 nan 8.310 nan 0.000 0.511 163 N N -0.321 118.466 118.700 0.145 0.000 2.714 163 N HA -0.179 4.561 4.740 -0.001 0.000 0.253 163 N C -0.712 174.869 175.510 0.117 0.000 1.024 163 N CA 1.466 54.580 53.050 0.107 0.000 0.726 163 N CB -1.496 37.033 38.487 0.070 0.000 0.908 163 N HN 0.937 nan 8.380 nan 0.000 0.542 164 T N -1.291 113.361 114.554 0.163 0.000 2.786 164 T HA 0.461 4.810 4.350 -0.001 0.000 0.316 164 T C 0.229 175.063 174.700 0.223 0.000 1.503 164 T CA 0.010 62.219 62.100 0.182 0.000 1.019 164 T CB 0.666 69.638 68.868 0.173 0.000 1.415 164 T HN 0.374 nan 8.240 nan 0.000 0.496 165 S N 1.297 117.128 115.700 0.218 0.000 2.763 165 S HA 0.272 4.741 4.470 -0.001 0.000 0.237 165 S C -0.122 174.545 174.600 0.112 0.000 0.966 165 S CA -0.258 58.029 58.200 0.145 0.000 1.017 165 S CB -0.686 62.557 63.200 0.072 0.000 0.780 165 S HN 0.510 nan 8.310 nan 0.000 0.476 166 Y N 3.022 123.302 120.300 -0.035 0.000 2.310 166 Y HA 0.469 5.018 4.550 -0.001 0.000 0.326 166 Y C 0.551 176.262 175.900 -0.316 0.000 1.151 166 Y CA -1.040 56.902 58.100 -0.263 0.000 1.195 166 Y CB 1.053 39.290 38.460 -0.372 0.000 1.210 166 Y HN 0.395 nan 8.280 nan 0.000 0.483 167 Q N 1.982 121.548 119.800 -0.391 0.000 2.397 167 Q HA 0.695 5.035 4.340 -0.001 0.000 0.275 167 Q C -2.046 173.679 176.000 -0.458 0.000 1.090 167 Q CA -0.832 54.766 55.803 -0.342 0.000 0.809 167 Q CB 2.445 31.313 28.738 0.216 0.000 1.362 167 Q HN 0.516 nan 8.270 nan 0.000 0.431 168 F N 0.131 119.976 119.950 -0.175 0.000 2.579 168 F HA 0.902 5.428 4.527 -0.001 0.000 0.324 168 F C -0.254 175.444 175.800 -0.171 0.000 1.058 168 F CA -0.831 57.154 58.000 -0.026 0.000 0.944 168 F CB 2.538 41.539 39.000 0.001 0.000 1.245 168 F HN 0.832 nan 8.300 nan 0.000 0.477 169 A N 0.801 123.381 122.820 -0.400 0.000 2.572 169 A HA 0.920 5.240 4.320 -0.001 0.000 0.295 169 A C -1.803 175.343 177.584 -0.730 0.000 1.072 169 A CA -0.661 50.770 52.037 -1.011 0.000 0.691 169 A CB 1.437 19.609 19.000 -1.380 0.000 1.291 169 A HN 1.146 nan 8.150 nan 0.000 0.404 170 A N 0.872 123.138 122.820 -0.924 0.000 2.359 170 A HA 0.702 5.022 4.320 -0.001 0.000 0.303 170 A C -1.174 176.404 177.584 -0.010 0.000 1.066 170 A CA -0.451 51.463 52.037 -0.204 0.000 0.730 170 A CB 1.295 20.283 19.000 -0.021 0.000 1.211 170 A HN 1.407 nan 8.150 nan 0.000 0.439 171 V N 2.705 122.690 119.914 0.118 0.000 2.487 171 V HA 0.416 4.535 4.120 -0.001 0.000 0.298 171 V C 0.046 176.003 176.094 -0.229 0.000 1.028 171 V CA -0.518 61.801 62.300 0.033 0.000 0.860 171 V CB 1.559 33.432 31.823 0.085 0.000 0.991 171 V HN 0.989 nan 8.190 nan 0.000 0.427 172 Q N 3.835 123.385 119.800 -0.416 0.000 2.235 172 Q HA 0.655 4.995 4.340 -0.001 0.000 0.250 172 Q C -1.364 174.527 176.000 -0.183 0.000 0.909 172 Q CA -0.521 54.816 55.803 -0.777 0.000 0.910 172 Q CB 1.552 29.948 28.738 -0.570 0.000 1.223 172 Q HN 0.741 nan 8.270 nan 0.000 0.432 173 F N 0.712 120.506 119.950 -0.259 0.000 2.588 173 F HA 0.761 5.288 4.527 -0.001 0.000 0.310 173 F C -0.509 175.282 175.800 -0.015 0.000 1.082 173 F CA -0.564 57.417 58.000 -0.032 0.000 0.929 173 F CB 1.832 40.890 39.000 0.097 0.000 1.254 173 F HN 0.513 nan 8.300 nan 0.000 0.455 174 S N 1.135 116.854 115.700 0.032 0.000 5.444 174 S HA 0.179 4.649 4.470 -0.001 0.000 0.141 174 S C 0.947 175.549 174.600 0.003 0.000 1.258 174 S CA 0.694 58.853 58.200 -0.069 0.000 1.126 174 S CB 0.291 63.417 63.200 -0.123 0.000 2.053 174 S HN 0.792 nan 8.310 nan 0.000 0.692 175 T N 2.306 116.792 114.554 -0.114 0.000 2.953 175 T HA 0.302 4.651 4.350 -0.001 0.000 0.247 175 T C 0.860 175.318 174.700 -0.404 0.000 1.029 175 T CA 0.999 63.012 62.100 -0.145 0.000 1.144 175 T CB -0.069 68.730 68.868 -0.114 0.000 0.870 175 T HN 0.648 nan 8.240 nan 0.000 0.446 176 S N 0.066 115.432 115.700 -0.557 0.000 2.823 176 S HA 0.735 5.204 4.470 -0.001 0.000 0.316 176 S C -1.667 172.328 174.600 -1.008 0.000 1.116 176 S CA -0.985 56.564 58.200 -1.084 0.000 0.911 176 S CB 0.909 63.769 63.200 -0.567 0.000 1.276 176 S HN 0.290 nan 8.310 nan 0.000 0.565 177 Y N -0.359 119.772 120.300 -0.280 0.000 2.442 177 Y HA 0.759 5.308 4.550 -0.001 0.000 0.344 177 Y C -0.251 175.357 175.900 -0.486 0.000 0.976 177 Y CA -0.944 56.870 58.100 -0.477 0.000 1.040 177 Y CB 1.746 39.656 38.460 -0.918 0.000 1.228 177 Y HN 0.866 nan 8.280 nan 0.000 0.451 178 K N 1.001 121.308 120.400 -0.155 0.000 2.565 178 K HA 0.467 4.786 4.320 -0.001 0.000 0.249 178 K C -1.343 175.298 176.600 0.068 0.000 0.958 178 K CA -0.524 55.751 56.287 -0.020 0.000 0.806 178 K CB 1.443 33.942 32.500 -0.002 0.000 1.194 178 K HN 0.732 nan 8.250 nan 0.000 0.434 179 T N 4.300 118.950 114.554 0.160 0.000 2.751 179 T HA 0.031 4.381 4.350 -0.001 0.000 0.290 179 T C 0.882 175.645 174.700 0.106 0.000 0.919 179 T CA -0.251 61.916 62.100 0.111 0.000 1.136 179 T CB 0.741 69.662 68.868 0.089 0.000 0.875 179 T HN 0.539 nan 8.240 nan 0.000 0.532 180 E N 2.281 122.557 120.200 0.127 0.000 2.112 180 E HA 0.053 4.402 4.350 -0.001 0.000 0.190 180 E C 0.411 177.205 176.600 0.322 0.000 0.979 180 E CA 0.868 57.413 56.400 0.242 0.000 0.814 180 E CB 0.124 30.045 29.700 0.368 0.000 0.762 180 E HN 0.787 nan 8.360 nan 0.000 0.460 181 F N 0.081 120.102 119.950 0.119 0.000 2.665 181 F HA 0.400 4.927 4.527 -0.001 0.000 0.308 181 F C -1.176 174.634 175.800 0.017 0.000 1.112 181 F CA -1.623 56.430 58.000 0.088 0.000 0.972 181 F CB 1.032 40.101 39.000 0.115 0.000 1.295 181 F HN -0.264 nan 8.300 nan 0.000 0.440 182 D N 1.716 122.164 120.400 0.080 0.000 2.564 182 D HA 0.383 5.022 4.640 -0.001 0.000 0.273 182 D C 0.608 176.939 176.300 0.050 0.000 1.192 182 D CA -0.474 53.440 54.000 -0.144 0.000 1.080 182 D CB 0.429 41.193 40.800 -0.059 0.000 1.160 182 D HN 0.347 nan 8.370 nan 0.000 0.607 183 F N -0.116 119.925 119.950 0.152 0.000 2.075 183 F HA -0.112 4.414 4.527 -0.001 0.000 0.297 183 F C 2.676 178.646 175.800 0.284 0.000 1.113 183 F CA 1.743 59.873 58.000 0.217 0.000 1.218 183 F CB -0.953 38.108 39.000 0.101 0.000 0.984 183 F HN 0.374 nan 8.300 nan 0.000 0.472 184 S N -0.979 114.948 115.700 0.379 0.000 2.515 184 S HA -0.115 4.355 4.470 -0.001 0.000 0.231 184 S C 1.448 176.186 174.600 0.230 0.000 0.987 184 S CA 0.993 59.351 58.200 0.264 0.000 0.936 184 S CB -0.436 62.875 63.200 0.186 0.000 0.766 184 S HN 0.287 nan 8.310 nan 0.000 0.528 185 D N 0.940 121.508 120.400 0.280 0.000 2.103 185 D HA -0.037 4.602 4.640 -0.001 0.000 0.199 185 D C 1.560 178.004 176.300 0.241 0.000 0.978 185 D CA 1.061 55.213 54.000 0.254 0.000 0.829 185 D CB -0.461 40.541 40.800 0.338 0.000 0.981 185 D HN 0.547 nan 8.370 nan 0.000 0.464 186 Y N 1.863 122.337 120.300 0.290 0.000 2.114 186 Y HA -0.221 4.329 4.550 -0.001 0.000 0.284 186 Y C 2.199 178.204 175.900 0.175 0.000 1.143 186 Y CA 1.683 59.923 58.100 0.233 0.000 1.135 186 Y CB -0.492 38.263 38.460 0.493 0.000 0.980 186 Y HN -0.111 nan 8.280 nan 0.000 0.499 187 V N 0.689 120.717 119.914 0.189 0.000 3.026 187 V HA -0.183 3.936 4.120 -0.001 0.000 0.265 187 V C 2.106 178.182 176.094 -0.030 0.000 1.121 187 V CA 2.328 64.654 62.300 0.045 0.000 1.142 187 V CB -0.649 31.288 31.823 0.190 0.000 0.730 187 V HN 0.532 nan 8.190 nan 0.000 0.503 188 K N -0.548 119.847 120.400 -0.008 0.000 2.121 188 K HA -0.002 4.317 4.320 -0.001 0.000 0.203 188 K C 2.363 178.919 176.600 -0.075 0.000 1.041 188 K CA 0.588 56.863 56.287 -0.020 0.000 0.969 188 K CB 0.038 32.551 32.500 0.023 0.000 0.799 188 K HN 0.334 nan 8.250 nan 0.000 0.456 189 R N 0.564 121.001 120.500 -0.106 0.000 2.057 189 R HA 0.127 4.467 4.340 -0.001 0.000 0.224 189 R C 0.957 177.131 176.300 -0.209 0.000 1.136 189 R CA 1.015 57.034 56.100 -0.134 0.000 0.968 189 R CB 0.056 30.279 30.300 -0.129 0.000 0.863 189 R HN 0.148 nan 8.270 nan 0.000 0.433 190 K N -0.704 119.475 120.400 -0.368 0.000 3.483 190 K HA -0.195 4.124 4.320 -0.001 0.000 0.288 190 K C -0.496 175.962 176.600 -0.236 0.000 0.894 190 K CA 1.539 57.547 56.287 -0.465 0.000 1.245 190 K CB -1.379 30.938 32.500 -0.305 0.000 1.368 190 K HN 0.304 nan 8.250 nan 0.000 0.477 191 D N 1.529 121.816 120.400 -0.188 0.000 2.339 191 D HA 0.190 4.829 4.640 -0.001 0.000 0.241 191 D C -1.683 174.504 176.300 -0.188 0.000 1.183 191 D CA -2.191 51.720 54.000 -0.148 0.000 0.859 191 D CB 1.340 42.064 40.800 -0.127 0.000 1.067 191 D HN -0.040 nan 8.370 nan 0.000 0.484 192 P HA -0.097 nan 4.420 nan 0.000 0.218 192 P C 0.754 177.917 177.300 -0.228 0.000 1.148 192 P CA 0.763 63.725 63.100 -0.230 0.000 0.822 192 P CB 0.424 31.992 31.700 -0.220 0.000 0.784 193 D N -0.581 119.707 120.400 -0.186 0.000 2.097 193 D HA -0.095 4.544 4.640 -0.001 0.000 0.197 193 D C 1.982 178.187 176.300 -0.159 0.000 0.984 193 D CA 1.595 55.496 54.000 -0.165 0.000 0.826 193 D CB -0.535 40.183 40.800 -0.137 0.000 0.973 193 D HN 0.065 nan 8.370 nan 0.000 0.460 194 A N 0.594 123.321 122.820 -0.154 0.000 2.014 194 A HA -0.043 4.276 4.320 -0.001 0.000 0.218 194 A C 2.364 179.862 177.584 -0.144 0.000 1.163 194 A CA 0.562 52.516 52.037 -0.139 0.000 0.652 194 A CB -0.578 18.355 19.000 -0.112 0.000 0.808 194 A HN 0.167 nan 8.150 nan 0.000 0.449 195 L N -1.283 119.809 121.223 -0.219 0.000 2.217 195 L HA -0.013 4.326 4.340 -0.001 0.000 0.211 195 L C 1.639 178.446 176.870 -0.106 0.000 1.107 195 L CA 0.817 55.478 54.840 -0.298 0.000 0.783 195 L CB -0.098 41.464 42.059 -0.828 0.000 0.919 195 L HN 0.329 nan 8.230 nan 0.000 0.442 196 L N -0.754 120.411 121.223 -0.097 0.000 2.808 196 L HA 0.048 4.388 4.340 -0.001 0.000 0.246 196 L C 1.968 178.821 176.870 -0.029 0.000 1.153 196 L CA -0.035 54.805 54.840 0.001 0.000 0.956 196 L CB 0.099 42.114 42.059 -0.072 0.000 1.270 196 L HN 0.160 nan 8.230 nan 0.000 0.528 197 K N -1.517 118.815 120.400 -0.113 0.000 2.365 197 K HA -0.113 4.207 4.320 -0.001 0.000 0.199 197 K C 1.091 177.557 176.600 -0.223 0.000 1.045 197 K CA 1.380 57.544 56.287 -0.206 0.000 0.962 197 K CB -0.230 32.080 32.500 -0.316 0.000 0.759 197 K HN 0.369 nan 8.250 nan 0.000 0.469 198 H N 0.162 119.267 119.070 0.058 0.000 2.551 198 H HA 0.207 4.762 4.556 -0.001 0.000 0.271 198 H C -0.320 175.073 175.328 0.109 0.000 0.984 198 H CA -0.500 55.593 56.048 0.074 0.000 1.164 198 H CB 0.593 30.399 29.762 0.073 0.000 1.437 198 H HN -0.111 nan 8.280 nan 0.000 0.550 199 V N 2.455 122.500 119.914 0.219 0.000 2.694 199 V HA -0.056 4.064 4.120 -0.001 0.000 0.306 199 V C 0.350 176.595 176.094 0.252 0.000 1.054 199 V CA 0.559 63.022 62.300 0.273 0.000 1.161 199 V CB 0.585 32.590 31.823 0.304 0.000 0.916 199 V HN 0.333 nan 8.190 nan 0.000 0.490 200 K N 3.017 123.560 120.400 0.238 0.000 2.318 200 K HA 0.412 4.731 4.320 -0.001 0.000 0.249 200 K C -0.593 176.057 176.600 0.082 0.000 0.942 200 K CA -0.869 55.504 56.287 0.145 0.000 0.808 200 K CB 2.115 34.667 32.500 0.088 0.000 1.189 200 K HN 0.792 nan 8.250 nan 0.000 0.428 201 H N 2.919 121.838 119.070 -0.251 0.000 2.878 201 H HA 0.061 4.616 4.556 -0.001 0.000 0.290 201 H C 0.952 176.077 175.328 -0.339 0.000 1.065 201 H CA -0.189 55.480 56.048 -0.632 0.000 1.477 201 H CB 0.617 29.931 29.762 -0.746 0.000 1.484 201 H HN 0.517 nan 8.280 nan 0.000 0.504 202 M N 4.185 123.769 119.600 -0.027 0.000 2.117 202 M HA -0.137 4.343 4.480 -0.001 0.000 0.262 202 M C 1.046 177.241 176.300 -0.176 0.000 1.065 202 M CA 1.124 56.375 55.300 -0.081 0.000 1.114 202 M CB 0.139 32.697 32.600 -0.069 0.000 1.361 202 M HN 0.750 nan 8.290 nan 0.000 0.408 203 L N 0.653 121.709 121.223 -0.277 0.000 3.717 203 L HA -0.278 4.062 4.340 -0.001 0.000 0.411 203 L C -0.130 176.622 176.870 -0.197 0.000 1.233 203 L CA -0.068 54.542 54.840 -0.383 0.000 0.917 203 L CB -1.673 40.109 42.059 -0.461 0.000 1.902 203 L HN 0.358 nan 8.230 nan 0.000 0.894 204 L N -1.793 119.351 121.223 -0.132 0.000 2.845 204 L HA 0.504 4.844 4.340 -0.001 0.000 0.223 204 L C 0.831 177.664 176.870 -0.062 0.000 1.981 204 L CA -0.926 53.858 54.840 -0.094 0.000 2.671 204 L CB 0.254 42.257 42.059 -0.093 0.000 2.610 204 L HN -0.020 nan 8.230 nan 0.000 0.629 205 L N -0.847 120.352 121.223 -0.041 0.000 2.855 205 L HA 0.377 4.717 4.340 -0.001 0.000 0.204 205 L C -0.359 176.525 176.870 0.023 0.000 1.206 205 L CA -0.240 54.599 54.840 -0.001 0.000 0.942 205 L CB 0.524 42.596 42.059 0.021 0.000 1.832 205 L HN 0.428 nan 8.230 nan 0.000 0.522 206 T N 0.232 114.844 114.554 0.097 0.000 3.418 206 T HA 0.213 4.563 4.350 -0.001 0.000 0.315 206 T C -0.365 174.533 174.700 0.330 0.000 1.447 206 T CA -0.486 61.732 62.100 0.198 0.000 1.641 206 T CB -0.234 68.727 68.868 0.154 0.000 0.904 206 T HN 0.280 nan 8.240 nan 0.000 0.640 207 N N 1.891 120.832 118.700 0.400 0.000 3.303 207 N HA 0.094 4.833 4.740 -0.001 0.000 0.304 207 N C 1.359 177.038 175.510 0.281 0.000 1.302 207 N CA -0.081 53.195 53.050 0.377 0.000 1.213 207 N CB 0.581 39.304 38.487 0.393 0.000 1.481 207 N HN 0.425 nan 8.380 nan 0.000 0.546 208 T N -0.743 113.875 114.554 0.107 0.000 2.803 208 T HA -0.109 4.241 4.350 -0.001 0.000 0.269 208 T C 1.486 175.920 174.700 -0.443 0.000 1.052 208 T CA 1.121 62.950 62.100 -0.451 0.000 1.136 208 T CB -0.159 68.278 68.868 -0.719 0.000 0.864 208 T HN 0.308 nan 8.240 nan 0.000 0.467 209 F N 1.610 121.547 119.950 -0.023 0.000 2.060 209 F HA 0.131 4.657 4.527 -0.001 0.000 0.295 209 F C 2.831 178.593 175.800 -0.062 0.000 1.120 209 F CA 1.188 59.228 58.000 0.067 0.000 1.205 209 F CB -1.066 38.029 39.000 0.157 0.000 0.986 209 F HN 0.212 nan 8.300 nan 0.000 0.470 210 G N -0.675 108.214 108.800 0.148 0.000 2.462 210 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.220 210 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.220 210 G C 1.781 176.286 174.900 -0.657 0.000 1.121 210 G CA 0.847 45.911 45.100 -0.060 0.000 0.758 210 G HN 0.472 nan 8.290 nan 0.000 0.559 211 A N 0.768 123.163 122.820 -0.707 0.000 1.872 211 A HA 0.131 4.450 4.320 -0.001 0.000 0.214 211 A C 2.353 179.660 177.584 -0.461 0.000 1.187 211 A CA 1.125 52.644 52.037 -0.863 0.000 0.614 211 A CB -0.262 18.231 19.000 -0.845 0.000 0.826 211 A HN 0.359 nan 8.150 nan 0.000 0.442 212 I N 0.110 120.466 120.570 -0.357 0.000 2.353 212 I HA -0.223 3.946 4.170 -0.001 0.000 0.248 212 I C 2.151 178.222 176.117 -0.077 0.000 1.119 212 I CA 0.989 62.176 61.300 -0.188 0.000 1.417 212 I CB -0.491 37.414 38.000 -0.160 0.000 1.078 212 I HN 0.385 nan 8.210 nan 0.000 0.421 213 N N 0.419 119.079 118.700 -0.067 0.000 2.120 213 N HA -0.244 4.496 4.740 -0.001 0.000 0.188 213 N C 2.012 177.510 175.510 -0.020 0.000 1.024 213 N CA 1.420 54.462 53.050 -0.014 0.000 0.852 213 N CB -0.229 38.269 38.487 0.018 0.000 1.003 213 N HN 0.380 nan 8.380 nan 0.000 0.424 214 Y N 2.085 122.253 120.300 -0.220 0.000 2.224 214 Y HA -0.137 4.413 4.550 -0.001 0.000 0.289 214 Y C 2.196 178.028 175.900 -0.113 0.000 1.146 214 Y CA 1.021 59.009 58.100 -0.188 0.000 1.182 214 Y CB -0.192 38.052 38.460 -0.361 0.000 0.983 214 Y HN -0.227 nan 8.280 nan 0.000 0.524 215 V N 0.195 120.091 119.914 -0.030 0.000 2.667 215 V HA -0.215 3.904 4.120 -0.001 0.000 0.252 215 V C 2.492 178.598 176.094 0.019 0.000 1.065 215 V CA 1.469 63.724 62.300 -0.074 0.000 1.083 215 V CB -1.023 30.790 31.823 -0.016 0.000 0.692 215 V HN 0.578 nan 8.190 nan 0.000 0.468 216 A N 0.463 123.320 122.820 0.062 0.000 1.930 216 A HA -0.123 4.196 4.320 -0.001 0.000 0.215 216 A C 2.375 180.002 177.584 0.073 0.000 1.176 216 A CA 2.016 54.133 52.037 0.134 0.000 0.632 216 A CB -0.479 18.559 19.000 0.063 0.000 0.819 216 A HN 0.596 nan 8.150 nan 0.000 0.445 217 T N -4.459 110.079 114.554 -0.026 0.000 3.015 217 T HA 0.206 4.555 4.350 -0.001 0.000 0.250 217 T C 1.409 176.044 174.700 -0.109 0.000 1.057 217 T CA 1.082 63.155 62.100 -0.046 0.000 1.066 217 T CB 0.292 69.137 68.868 -0.039 0.000 0.959 217 T HN 0.264 nan 8.240 nan 0.000 0.488 218 E N 0.224 120.269 120.200 -0.258 0.000 2.399 218 E HA 0.297 4.647 4.350 -0.001 0.000 0.205 218 E C 1.774 178.192 176.600 -0.302 0.000 0.906 218 E CA 0.156 56.334 56.400 -0.370 0.000 0.998 218 E CB 0.589 29.794 29.700 -0.824 0.000 1.002 218 E HN 0.320 nan 8.360 nan 0.000 0.501 219 V N -0.137 119.599 119.914 -0.297 0.000 2.922 219 V HA 0.113 4.232 4.120 -0.001 0.000 0.242 219 V C 0.339 176.369 176.094 -0.106 0.000 1.094 219 V CA 0.423 62.565 62.300 -0.264 0.000 1.106 219 V CB -0.077 31.502 31.823 -0.408 0.000 0.799 219 V HN 0.110 nan 8.190 nan 0.000 0.474 220 F N 3.198 123.186 119.950 0.064 0.000 2.705 220 F HA 0.377 4.903 4.527 -0.001 0.000 0.355 220 F C 0.920 176.735 175.800 0.024 0.000 1.172 220 F CA -0.138 57.918 58.000 0.093 0.000 1.332 220 F CB -0.667 38.348 39.000 0.026 0.000 1.621 220 F HN 0.048 nan 8.300 nan 0.000 0.605 221 R N 0.277 120.883 120.500 0.177 0.000 2.750 221 R HA 0.258 4.597 4.340 -0.001 0.000 0.281 221 R C 1.019 177.375 176.300 0.093 0.000 0.972 221 R CA -0.696 55.462 56.100 0.097 0.000 0.912 221 R CB 1.500 31.831 30.300 0.051 0.000 1.187 221 R HN 0.403 nan 8.270 nan 0.000 0.464 222 E N 0.904 121.135 120.200 0.052 0.000 2.347 222 E HA -0.153 4.197 4.350 -0.001 0.000 0.196 222 E C 0.398 177.032 176.600 0.057 0.000 1.008 222 E CA 0.907 57.332 56.400 0.041 0.000 0.852 222 E CB 0.119 29.827 29.700 0.013 0.000 0.783 222 E HN 0.540 nan 8.360 nan 0.000 0.505 223 E N 0.743 120.976 120.200 0.054 0.000 2.130 223 E HA -0.160 4.190 4.350 -0.001 0.000 0.196 223 E C 1.323 177.968 176.600 0.075 0.000 0.998 223 E CA 1.174 57.606 56.400 0.053 0.000 0.806 223 E CB 0.005 29.728 29.700 0.039 0.000 0.738 223 E HN 0.249 nan 8.360 nan 0.000 0.459 224 L N -1.752 119.533 121.223 0.104 0.000 2.640 224 L HA 0.329 4.668 4.340 -0.001 0.000 0.230 224 L C 1.156 178.166 176.870 0.234 0.000 1.123 224 L CA 0.654 55.578 54.840 0.140 0.000 0.900 224 L CB 0.796 42.921 42.059 0.110 0.000 1.146 224 L HN 0.221 nan 8.230 nan 0.000 0.484 225 G N -0.969 107.951 108.800 0.201 0.000 2.143 225 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.175 225 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.175 225 G C 0.286 175.236 174.900 0.083 0.000 1.004 225 G CA -0.239 44.976 45.100 0.191 0.000 0.671 225 G HN 0.487 nan 8.290 nan 0.000 0.512 226 A N 0.183 123.000 122.820 -0.005 0.000 2.354 226 A HA 0.806 5.126 4.320 -0.001 0.000 0.269 226 A C 0.628 178.098 177.584 -0.190 0.000 1.109 226 A CA -0.177 51.671 52.037 -0.314 0.000 0.800 226 A CB 0.421 19.321 19.000 -0.166 0.000 1.045 226 A HN 0.476 nan 8.150 nan 0.000 0.489 227 R N 2.572 122.919 120.500 -0.254 0.000 2.265 227 R HA 0.350 4.689 4.340 -0.001 0.000 0.319 227 R C -2.069 174.146 176.300 -0.143 0.000 1.006 227 R CA -1.584 54.421 56.100 -0.159 0.000 0.880 227 R CB 0.947 31.154 30.300 -0.156 0.000 1.077 227 R HN 0.458 nan 8.270 nan 0.000 0.454 228 P HA -0.143 nan 4.420 nan 0.000 0.226 228 P C 0.294 177.535 177.300 -0.099 0.000 1.153 228 P CA 0.988 64.034 63.100 -0.091 0.000 0.777 228 P CB 0.251 31.913 31.700 -0.063 0.000 0.794 229 D N -0.851 119.489 120.400 -0.100 0.000 2.355 229 D HA 0.049 4.689 4.640 -0.001 0.000 0.206 229 D C 0.715 176.942 176.300 -0.122 0.000 1.010 229 D CA 0.036 53.979 54.000 -0.096 0.000 0.875 229 D CB -0.669 40.086 40.800 -0.076 0.000 0.966 229 D HN -0.027 nan 8.370 nan 0.000 0.512 230 A N 1.262 123.990 122.820 -0.153 0.000 2.440 230 A HA 0.433 4.753 4.320 -0.001 0.000 0.251 230 A C 0.712 178.171 177.584 -0.208 0.000 1.089 230 A CA 0.039 51.960 52.037 -0.192 0.000 0.779 230 A CB 0.044 18.901 19.000 -0.238 0.000 1.022 230 A HN 0.280 nan 8.150 nan 0.000 0.492 231 T N 0.787 115.218 114.554 -0.206 0.000 2.919 231 T HA 0.391 4.741 4.350 -0.001 0.000 0.302 231 T C -0.046 174.507 174.700 -0.244 0.000 1.031 231 T CA -0.239 61.740 62.100 -0.201 0.000 1.127 231 T CB 0.174 68.952 68.868 -0.150 0.000 0.952 231 T HN 0.488 nan 8.240 nan 0.000 0.540 232 K N 2.778 122.995 120.400 -0.305 0.000 2.285 232 K HA 0.552 4.871 4.320 -0.001 0.000 0.286 232 K C -0.873 175.604 176.600 -0.205 0.000 1.072 232 K CA -0.387 55.632 56.287 -0.445 0.000 0.913 232 K CB 1.064 33.081 32.500 -0.804 0.000 1.067 232 K HN 0.544 nan 8.250 nan 0.000 0.479 233 V N 4.396 124.302 119.914 -0.014 0.000 2.680 233 V HA 0.505 4.624 4.120 -0.001 0.000 0.309 233 V C -1.242 174.997 176.094 0.241 0.000 1.052 233 V CA -1.062 61.311 62.300 0.122 0.000 0.908 233 V CB 1.771 33.682 31.823 0.146 0.000 1.001 233 V HN 0.465 nan 8.190 nan 0.000 0.431 234 L N 5.581 126.938 121.223 0.224 0.000 2.406 234 L HA 0.625 4.964 4.340 -0.001 0.000 0.272 234 L C -0.965 176.035 176.870 0.216 0.000 0.980 234 L CA -0.208 54.755 54.840 0.206 0.000 0.831 234 L CB 1.681 43.855 42.059 0.191 0.000 1.253 234 L HN 0.442 nan 8.230 nan 0.000 0.406 235 I N 6.573 127.227 120.570 0.139 0.000 2.307 235 I HA 0.351 4.521 4.170 -0.001 0.000 0.289 235 I C -0.006 176.272 176.117 0.268 0.000 1.021 235 I CA -0.298 61.135 61.300 0.220 0.000 1.224 235 I CB 0.945 39.044 38.000 0.165 0.000 1.376 235 I HN 0.503 nan 8.210 nan 0.000 0.470 236 I N 7.180 127.897 120.570 0.245 0.000 2.353 236 I HA 0.409 4.578 4.170 -0.001 0.000 0.293 236 I C -0.011 176.269 176.117 0.271 0.000 0.992 236 I CA -0.323 61.107 61.300 0.217 0.000 1.268 236 I CB 1.380 39.415 38.000 0.057 0.000 1.387 236 I HN 0.344 nan 8.210 nan 0.000 0.478 237 I N 5.219 125.999 120.570 0.350 0.000 2.418 237 I HA 0.462 4.631 4.170 -0.001 0.000 0.287 237 I C -0.135 176.183 176.117 0.335 0.000 1.008 237 I CA -0.183 61.303 61.300 0.310 0.000 1.104 237 I CB 2.071 40.274 38.000 0.339 0.000 1.264 237 I HN 0.516 nan 8.210 nan 0.000 0.438 238 T N 2.464 117.183 114.554 0.275 0.000 2.843 238 T HA 0.313 4.663 4.350 -0.001 0.000 0.302 238 T C -0.773 174.170 174.700 0.405 0.000 1.232 238 T CA -0.507 61.792 62.100 0.332 0.000 1.009 238 T CB 1.590 70.689 68.868 0.385 0.000 1.254 238 T HN 0.757 nan 8.240 nan 0.000 0.504 239 D N 0.472 121.134 120.400 0.437 0.000 2.513 239 D HA 0.335 4.974 4.640 -0.001 0.000 0.222 239 D C 0.485 176.947 176.300 0.270 0.000 1.210 239 D CA -0.190 54.098 54.000 0.480 0.000 0.825 239 D CB 0.354 41.473 40.800 0.531 0.000 1.037 239 D HN 0.771 nan 8.370 nan 0.000 0.506 240 G N -0.306 108.637 108.800 0.238 0.000 2.698 240 G HA2 0.374 4.333 3.960 -0.001 0.000 0.293 240 G HA3 0.374 4.333 3.960 -0.001 0.000 0.293 240 G C -0.982 174.019 174.900 0.168 0.000 1.437 240 G CA -0.804 44.221 45.100 -0.125 0.000 0.852 240 G HN -0.007 nan 8.290 nan 0.000 0.499 241 E N -0.138 120.084 120.200 0.037 0.000 2.408 241 E HA 0.403 4.753 4.350 -0.001 0.000 0.259 241 E C 0.722 177.455 176.600 0.222 0.000 1.110 241 E CA 0.029 56.568 56.400 0.232 0.000 0.929 241 E CB 1.059 30.851 29.700 0.153 0.000 0.971 241 E HN 0.662 nan 8.360 nan 0.000 0.438 242 A N 1.551 124.560 122.820 0.316 0.000 2.477 242 A HA 0.076 4.396 4.320 -0.001 0.000 0.246 242 A C 0.684 178.436 177.584 0.280 0.000 1.078 242 A CA -0.115 52.116 52.037 0.325 0.000 0.770 242 A CB 0.121 19.433 19.000 0.521 0.000 1.011 242 A HN 0.627 nan 8.150 nan 0.000 0.494 243 T N 1.119 115.818 114.554 0.242 0.000 3.163 243 T HA 0.194 4.544 4.350 -0.001 0.000 0.252 243 T C -0.019 174.791 174.700 0.182 0.000 1.056 243 T CA 0.429 62.634 62.100 0.174 0.000 0.947 243 T CB -0.590 68.353 68.868 0.125 0.000 1.016 243 T HN 0.888 nan 8.240 nan 0.000 0.554 244 D N -0.364 120.195 120.400 0.265 0.000 2.837 244 D HA 0.656 5.295 4.640 -0.001 0.000 0.294 244 D C -0.643 175.736 176.300 0.132 0.000 1.158 244 D CA -0.858 53.266 54.000 0.206 0.000 1.073 244 D CB 1.092 42.032 40.800 0.233 0.000 1.419 244 D HN -0.092 nan 8.370 nan 0.000 0.584 245 S N -2.814 112.797 115.700 -0.148 0.000 2.794 245 S HA 0.909 5.378 4.470 -0.001 0.000 0.299 245 S C -0.134 173.968 174.600 -0.830 0.000 1.179 245 S CA 0.084 57.892 58.200 -0.654 0.000 0.838 245 S CB 1.472 64.478 63.200 -0.323 0.000 1.206 245 S HN 1.252 nan 8.310 nan 0.000 0.523 246 G N 1.555 109.843 108.800 -0.853 0.000 2.301 246 G HA2 0.038 3.997 3.960 -0.001 0.000 0.194 246 G HA3 0.038 3.997 3.960 -0.001 0.000 0.194 246 G C -1.610 173.082 174.900 -0.346 0.000 1.266 246 G CA -0.190 44.646 45.100 -0.440 0.000 1.210 246 G HN 1.133 nan 8.290 nan 0.000 0.524 247 N N -0.776 117.938 118.700 0.024 0.000 2.647 247 N HA 0.589 5.328 4.740 -0.001 0.000 0.266 247 N C 0.114 175.811 175.510 0.313 0.000 1.373 247 N CA -0.434 52.752 53.050 0.226 0.000 0.807 247 N CB 2.279 40.818 38.487 0.088 0.000 1.513 247 N HN 1.272 nan 8.380 nan 0.000 0.505 248 I N -2.885 117.830 120.570 0.242 0.000 3.654 248 I HA 0.350 4.520 4.170 -0.001 0.000 0.337 248 I C -0.141 176.015 176.117 0.066 0.000 1.568 248 I CA -0.504 60.885 61.300 0.147 0.000 1.115 248 I CB 0.122 38.194 38.000 0.121 0.000 1.300 248 I HN 0.224 nan 8.210 nan 0.000 0.471 249 D N 2.639 123.072 120.400 0.056 0.000 2.221 249 D HA -0.167 4.472 4.640 -0.001 0.000 0.204 249 D C 2.260 178.562 176.300 0.005 0.000 0.982 249 D CA 1.644 55.655 54.000 0.019 0.000 0.857 249 D CB 0.279 41.089 40.800 0.015 0.000 0.934 249 D HN 0.631 nan 8.370 nan 0.000 0.475 250 A N 0.541 123.371 122.820 0.016 0.000 2.019 250 A HA 0.065 4.384 4.320 -0.001 0.000 0.219 250 A C 1.718 179.298 177.584 -0.007 0.000 1.164 250 A CA 1.402 53.443 52.037 0.006 0.000 0.644 250 A CB -0.071 18.939 19.000 0.017 0.000 0.805 250 A HN 0.181 nan 8.150 nan 0.000 0.449 251 A N -1.005 121.812 122.820 -0.005 0.000 3.290 251 A HA 0.539 4.859 4.320 -0.001 0.000 0.297 251 A C 0.972 178.522 177.584 -0.056 0.000 1.285 251 A CA -0.124 51.898 52.037 -0.024 0.000 1.060 251 A CB -0.117 18.885 19.000 0.004 0.000 1.114 251 A HN 0.237 nan 8.150 nan 0.000 0.601 252 K N 0.559 120.919 120.400 -0.067 0.000 2.284 252 K HA -0.007 4.313 4.320 -0.001 0.000 0.198 252 K C 0.817 177.349 176.600 -0.113 0.000 1.048 252 K CA 1.388 57.625 56.287 -0.082 0.000 0.987 252 K CB 0.328 32.790 32.500 -0.063 0.000 0.800 252 K HN 0.584 nan 8.250 nan 0.000 0.486 253 D N -0.443 119.882 120.400 -0.126 0.000 2.340 253 D HA 0.025 4.665 4.640 -0.001 0.000 0.217 253 D C -0.004 176.175 176.300 -0.201 0.000 1.081 253 D CA -0.049 53.860 54.000 -0.152 0.000 0.842 253 D CB -0.121 40.593 40.800 -0.143 0.000 0.934 253 D HN 0.130 nan 8.370 nan 0.000 0.511 254 I N 1.102 121.551 120.570 -0.202 0.000 2.331 254 I HA 0.218 4.387 4.170 -0.001 0.000 0.292 254 I C 0.460 176.466 176.117 -0.185 0.000 0.998 254 I CA -0.972 60.193 61.300 -0.226 0.000 1.267 254 I CB 1.743 39.631 38.000 -0.186 0.000 1.386 254 I HN -0.252 nan 8.210 nan 0.000 0.476 255 I N 6.795 127.265 120.570 -0.167 0.000 2.517 255 I HA 0.085 4.255 4.170 -0.001 0.000 0.285 255 I C 0.314 176.352 176.117 -0.132 0.000 1.106 255 I CA 0.294 61.475 61.300 -0.198 0.000 1.402 255 I CB 0.045 38.002 38.000 -0.072 0.000 1.399 255 I HN 0.473 nan 8.210 nan 0.000 0.535 256 R N 5.939 126.266 120.500 -0.288 0.000 2.337 256 R HA 0.428 4.767 4.340 -0.001 0.000 0.319 256 R C -1.402 174.829 176.300 -0.115 0.000 0.954 256 R CA -0.538 55.490 56.100 -0.120 0.000 0.840 256 R CB 1.070 31.306 30.300 -0.107 0.000 1.164 256 R HN 0.378 nan 8.270 nan 0.000 0.472 257 Y N 2.673 123.060 120.300 0.145 0.000 2.334 257 Y HA 0.476 5.026 4.550 -0.001 0.000 0.328 257 Y C 0.201 176.186 175.900 0.142 0.000 1.130 257 Y CA -0.747 57.480 58.100 0.212 0.000 1.163 257 Y CB 1.369 39.969 38.460 0.232 0.000 1.207 257 Y HN 0.427 nan 8.280 nan 0.000 0.471 258 I N 4.185 124.918 120.570 0.273 0.000 2.533 258 I HA 0.504 4.673 4.170 -0.001 0.000 0.290 258 I C -1.539 174.650 176.117 0.120 0.000 1.056 258 I CA -0.685 60.715 61.300 0.166 0.000 1.057 258 I CB 1.122 39.190 38.000 0.114 0.000 1.240 258 I HN 0.526 nan 8.210 nan 0.000 0.423 259 I N 7.506 128.131 120.570 0.090 0.000 2.405 259 I HA 0.403 4.572 4.170 -0.001 0.000 0.280 259 I C 0.463 176.545 176.117 -0.059 0.000 1.027 259 I CA -0.437 60.873 61.300 0.017 0.000 1.161 259 I CB 1.503 39.521 38.000 0.030 0.000 1.300 259 I HN 0.635 nan 8.210 nan 0.000 0.463 260 G N 7.309 115.978 108.800 -0.219 0.000 2.339 260 G HA2 0.664 4.624 3.960 -0.001 0.000 0.287 260 G HA3 0.664 4.624 3.960 -0.001 0.000 0.287 260 G C -0.466 174.399 174.900 -0.058 0.000 1.163 260 G CA -0.342 44.504 45.100 -0.424 0.000 0.872 260 G HN 0.517 nan 8.290 nan 0.000 0.464 261 I N 2.457 123.125 120.570 0.164 0.000 2.362 261 I HA 0.380 4.550 4.170 -0.001 0.000 0.289 261 I C 1.187 177.285 176.117 -0.031 0.000 0.994 261 I CA -0.585 60.633 61.300 -0.136 0.000 1.158 261 I CB 1.344 38.938 38.000 -0.676 0.000 1.315 261 I HN 0.762 nan 8.210 nan 0.000 0.451 262 G N 5.925 114.691 108.800 -0.057 0.000 3.475 262 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.356 262 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.356 262 G C 0.957 175.848 174.900 -0.014 0.000 0.745 262 G CA 0.406 45.495 45.100 -0.017 0.000 1.172 262 G HN 1.009 nan 8.290 nan 0.000 0.372 263 K N -0.876 119.503 120.400 -0.034 0.000 3.507 263 K HA -0.369 3.950 4.320 -0.001 0.000 0.306 263 K C 0.880 177.332 176.600 -0.247 0.000 1.228 263 K CA 2.734 58.949 56.287 -0.120 0.000 1.016 263 K CB -1.315 31.104 32.500 -0.135 0.000 1.305 263 K HN 0.806 nan 8.250 nan 0.000 0.417 264 H N -1.018 117.942 119.070 -0.183 0.000 2.615 264 H HA 0.248 4.803 4.556 -0.001 0.000 0.275 264 H C 0.628 175.664 175.328 -0.486 0.000 0.981 264 H CA 0.567 56.378 56.048 -0.394 0.000 1.252 264 H CB 0.164 29.552 29.762 -0.623 0.000 1.447 264 H HN 0.223 nan 8.280 nan 0.000 0.498 265 F N 1.457 121.497 119.950 0.150 0.000 2.986 265 F HA 0.255 4.781 4.527 -0.001 0.000 0.297 265 F C 1.695 177.529 175.800 0.057 0.000 1.210 265 F CA -0.116 57.941 58.000 0.096 0.000 1.346 265 F CB 0.381 39.432 39.000 0.084 0.000 1.007 265 F HN 0.025 nan 8.300 nan 0.000 0.512 266 Q N 1.537 121.412 119.800 0.125 0.000 2.280 266 Q HA 0.061 4.401 4.340 -0.001 0.000 0.202 266 Q C -0.006 176.039 176.000 0.075 0.000 0.903 266 Q CA 0.249 56.100 55.803 0.081 0.000 0.948 266 Q CB 0.369 29.125 28.738 0.030 0.000 1.058 266 Q HN 0.435 nan 8.270 nan 0.000 0.493 267 T N -3.657 110.957 114.554 0.100 0.000 2.916 267 T HA 0.348 4.697 4.350 -0.001 0.000 0.298 267 T C 0.530 175.288 174.700 0.095 0.000 1.031 267 T CA -0.755 61.393 62.100 0.080 0.000 0.993 267 T CB 1.854 70.760 68.868 0.064 0.000 1.045 267 T HN -0.029 nan 8.240 nan 0.000 0.454 268 K N 1.085 121.525 120.400 0.067 0.000 2.074 268 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 268 K C 1.966 178.589 176.600 0.037 0.000 1.048 268 K CA 1.936 58.254 56.287 0.052 0.000 0.926 268 K CB -0.107 32.412 32.500 0.032 0.000 0.713 268 K HN 0.852 nan 8.250 nan 0.000 0.444 269 E N 0.478 120.701 120.200 0.039 0.000 2.070 269 E HA -0.215 4.134 4.350 -0.001 0.000 0.197 269 E C 1.966 178.602 176.600 0.060 0.000 1.004 269 E CA 1.862 58.281 56.400 0.031 0.000 0.805 269 E CB 0.032 29.753 29.700 0.035 0.000 0.744 269 E HN 0.339 nan 8.360 nan 0.000 0.451 270 S N -0.100 115.672 115.700 0.119 0.000 2.387 270 S HA -0.170 4.300 4.470 -0.001 0.000 0.226 270 S C 1.900 176.695 174.600 0.324 0.000 1.026 270 S CA 0.941 59.273 58.200 0.220 0.000 0.972 270 S CB -0.249 63.083 63.200 0.220 0.000 0.814 270 S HN 0.302 nan 8.310 nan 0.000 0.477 271 Q N 0.773 120.717 119.800 0.240 0.000 2.167 271 Q HA -0.024 4.315 4.340 -0.001 0.000 0.202 271 Q C 1.993 177.980 176.000 -0.023 0.000 0.970 271 Q CA 1.430 57.316 55.803 0.138 0.000 0.855 271 Q CB -0.220 28.586 28.738 0.114 0.000 0.911 271 Q HN 0.668 nan 8.270 nan 0.000 0.438 272 E N -0.109 120.001 120.200 -0.150 0.000 2.427 272 E HA -0.098 4.251 4.350 -0.001 0.000 0.196 272 E C 1.753 178.196 176.600 -0.262 0.000 1.028 272 E CA 1.226 57.331 56.400 -0.492 0.000 0.864 272 E CB 0.258 29.761 29.700 -0.329 0.000 0.813 272 E HN 0.444 nan 8.360 nan 0.000 0.514 273 T N -1.741 112.798 114.554 -0.026 0.000 3.023 273 T HA -0.019 4.330 4.350 -0.001 0.000 0.266 273 T C 1.650 176.395 174.700 0.075 0.000 1.093 273 T CA 0.390 62.519 62.100 0.049 0.000 1.129 273 T CB -0.079 68.892 68.868 0.172 0.000 0.899 273 T HN 0.113 nan 8.240 nan 0.000 0.491 274 L N -0.216 121.106 121.223 0.165 0.000 2.492 274 L HA 0.164 4.504 4.340 -0.001 0.000 0.223 274 L C 2.583 179.605 176.870 0.253 0.000 1.132 274 L CA 0.629 55.646 54.840 0.295 0.000 0.850 274 L CB -0.706 41.436 42.059 0.139 0.000 0.966 274 L HN 0.423 nan 8.230 nan 0.000 0.454 275 H N 1.168 120.224 119.070 -0.023 0.000 2.423 275 H HA -0.127 4.428 4.556 -0.001 0.000 0.297 275 H C 1.967 177.231 175.328 -0.106 0.000 1.075 275 H CA 1.170 57.196 56.048 -0.038 0.000 1.342 275 H CB 0.260 30.006 29.762 -0.026 0.000 1.395 275 H HN 0.419 nan 8.280 nan 0.000 0.530 276 K N 0.543 120.873 120.400 -0.117 0.000 2.439 276 K HA -0.055 4.264 4.320 -0.001 0.000 0.197 276 K C 0.988 177.385 176.600 -0.338 0.000 1.041 276 K CA 1.015 57.149 56.287 -0.256 0.000 0.970 276 K CB 0.002 32.308 32.500 -0.324 0.000 0.773 276 K HN 0.127 nan 8.250 nan 0.000 0.479 277 F N 2.043 121.945 119.950 -0.080 0.000 2.317 277 F HA 0.259 4.786 4.527 -0.001 0.000 0.293 277 F C 1.640 177.370 175.800 -0.117 0.000 1.085 277 F CA -0.171 57.742 58.000 -0.146 0.000 1.390 277 F CB -0.502 38.390 39.000 -0.181 0.000 1.077 277 F HN 0.023 nan 8.300 nan 0.000 0.517 278 A N -0.006 122.859 122.820 0.075 0.000 2.310 278 A HA 0.447 4.767 4.320 -0.001 0.000 0.260 278 A C 0.682 178.156 177.584 -0.184 0.000 1.112 278 A CA -0.338 51.680 52.037 -0.032 0.000 0.804 278 A CB -0.192 18.811 19.000 0.005 0.000 1.081 278 A HN 0.126 nan 8.150 nan 0.000 0.499 279 S N -0.138 115.303 115.700 -0.431 0.000 2.603 279 S HA 0.282 4.751 4.470 -0.001 0.000 0.268 279 S C 0.018 174.345 174.600 -0.455 0.000 1.317 279 S CA -0.403 57.382 58.200 -0.692 0.000 1.012 279 S CB 0.494 62.782 63.200 -1.520 0.000 0.926 279 S HN 0.515 nan 8.310 nan 0.000 0.539 280 K N 2.175 122.393 120.400 -0.303 0.000 2.172 280 K HA 0.424 4.744 4.320 -0.001 0.000 0.276 280 K C -2.447 174.194 176.600 0.068 0.000 1.013 280 K CA -1.560 54.679 56.287 -0.079 0.000 0.913 280 K CB 0.492 32.953 32.500 -0.066 0.000 1.055 280 K HN 0.361 nan 8.250 nan 0.000 0.461 281 P HA 0.187 nan 4.420 nan 0.000 0.284 281 P C -0.069 177.293 177.300 0.103 0.000 1.258 281 P CA -0.508 62.646 63.100 0.089 0.000 0.824 281 P CB 1.429 33.158 31.700 0.048 0.000 1.038 282 A N 1.796 124.573 122.820 -0.071 0.000 1.940 282 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 282 A C 2.310 179.799 177.584 -0.158 0.000 1.176 282 A CA 2.307 54.193 52.037 -0.250 0.000 0.631 282 A CB -1.615 16.869 19.000 -0.860 0.000 0.814 282 A HN 0.641 nan 8.150 nan 0.000 0.446 283 S N -0.800 114.843 115.700 -0.095 0.000 2.421 283 S HA -0.294 4.176 4.470 -0.001 0.000 0.239 283 S C 1.710 176.261 174.600 -0.082 0.000 1.054 283 S CA 2.317 60.482 58.200 -0.059 0.000 1.035 283 S CB -0.211 62.970 63.200 -0.032 0.000 0.840 283 S HN 0.644 nan 8.310 nan 0.000 0.475 284 E N -1.464 118.655 120.200 -0.134 0.000 2.474 284 E HA 0.351 4.700 4.350 -0.001 0.000 0.215 284 E C 0.903 177.264 176.600 -0.399 0.000 0.867 284 E CA 0.135 56.362 56.400 -0.288 0.000 1.135 284 E CB 0.029 29.466 29.700 -0.438 0.000 1.147 284 E HN 0.630 nan 8.360 nan 0.000 0.534 285 F N -0.287 119.606 119.950 -0.095 0.000 2.721 285 F HA 0.293 4.819 4.527 -0.001 0.000 0.301 285 F C 0.093 175.874 175.800 -0.031 0.000 1.096 285 F CA -0.206 57.699 58.000 -0.159 0.000 1.308 285 F CB 1.099 39.891 39.000 -0.347 0.000 1.086 285 F HN -0.228 nan 8.300 nan 0.000 0.587 286 V N 1.190 121.148 119.914 0.074 0.000 2.417 286 V HA 0.341 4.460 4.120 -0.001 0.000 0.291 286 V C -0.399 175.720 176.094 0.041 0.000 1.024 286 V CA -1.072 61.255 62.300 0.044 0.000 0.861 286 V CB 1.703 33.496 31.823 -0.050 0.000 0.985 286 V HN 0.002 nan 8.190 nan 0.000 0.436 287 K N 4.810 125.237 120.400 0.045 0.000 2.450 287 K HA 0.589 4.908 4.320 -0.001 0.000 0.257 287 K C -0.932 175.646 176.600 -0.037 0.000 0.953 287 K CA -0.636 55.658 56.287 0.013 0.000 0.844 287 K CB 2.336 34.852 32.500 0.026 0.000 1.103 287 K HN 0.708 nan 8.250 nan 0.000 0.429 288 I N 3.118 123.667 120.570 -0.034 0.000 2.312 288 I HA 0.323 4.493 4.170 -0.001 0.000 0.290 288 I C -1.164 174.935 176.117 -0.031 0.000 1.008 288 I CA -0.276 60.992 61.300 -0.053 0.000 1.226 288 I CB 0.514 38.500 38.000 -0.023 0.000 1.371 288 I HN 0.466 nan 8.210 nan 0.000 0.468 289 L N 6.184 127.371 121.223 -0.061 0.000 2.343 289 L HA 0.448 4.787 4.340 -0.001 0.000 0.275 289 L C 0.683 177.514 176.870 -0.064 0.000 1.056 289 L CA -0.466 54.325 54.840 -0.081 0.000 0.804 289 L CB 1.306 43.272 42.059 -0.156 0.000 1.203 289 L HN 0.609 nan 8.230 nan 0.000 0.440 290 D N -0.107 120.262 120.400 -0.051 0.000 2.120 290 D HA -0.043 4.596 4.640 -0.001 0.000 0.202 290 D C 0.460 176.725 176.300 -0.058 0.000 0.972 290 D CA 1.090 55.072 54.000 -0.029 0.000 0.837 290 D CB 0.466 41.261 40.800 -0.009 0.000 0.989 290 D HN 0.709 nan 8.370 nan 0.000 0.469 291 T N -3.818 110.689 114.554 -0.079 0.000 2.896 291 T HA 0.295 4.645 4.350 -0.001 0.000 0.297 291 T C 0.504 175.139 174.700 -0.109 0.000 1.108 291 T CA -0.756 61.313 62.100 -0.052 0.000 1.004 291 T CB 0.578 69.470 68.868 0.040 0.000 1.159 291 T HN -0.128 nan 8.240 nan 0.000 0.499 292 F N 0.567 120.517 119.950 0.001 0.000 2.269 292 F HA 0.078 4.605 4.527 -0.001 0.000 0.301 292 F C 2.261 178.044 175.800 -0.028 0.000 1.082 292 F CA 0.858 58.847 58.000 -0.019 0.000 1.360 292 F CB -0.593 38.404 39.000 -0.005 0.000 1.041 292 F HN 0.608 nan 8.300 nan 0.000 0.512 293 E N 0.034 120.324 120.200 0.149 0.000 2.401 293 E HA -0.168 4.182 4.350 -0.001 0.000 0.199 293 E C 1.701 178.324 176.600 0.039 0.000 1.023 293 E CA 0.718 57.167 56.400 0.081 0.000 0.859 293 E CB -0.197 29.542 29.700 0.066 0.000 0.780 293 E HN 0.254 nan 8.360 nan 0.000 0.523 294 K N -0.033 120.369 120.400 0.005 0.000 2.404 294 K HA 0.141 4.460 4.320 -0.001 0.000 0.194 294 K C 1.250 177.815 176.600 -0.058 0.000 1.023 294 K CA -0.046 56.227 56.287 -0.024 0.000 1.094 294 K CB 0.221 32.695 32.500 -0.044 0.000 0.841 294 K HN 0.109 nan 8.250 nan 0.000 0.523 295 L N 0.354 121.528 121.223 -0.082 0.000 2.201 295 L HA -0.141 4.199 4.340 -0.001 0.000 0.212 295 L C 2.088 178.973 176.870 0.025 0.000 1.105 295 L CA 1.155 55.890 54.840 -0.175 0.000 0.775 295 L CB -0.102 41.820 42.059 -0.227 0.000 0.913 295 L HN 0.116 nan 8.230 nan 0.000 0.440 296 K N 0.045 120.491 120.400 0.077 0.000 2.025 296 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 296 K C 1.652 178.350 176.600 0.164 0.000 1.049 296 K CA 1.784 58.161 56.287 0.151 0.000 0.933 296 K CB -0.049 32.511 32.500 0.100 0.000 0.714 296 K HN 0.219 nan 8.250 nan 0.000 0.438 297 D N 1.012 121.462 120.400 0.083 0.000 2.104 297 D HA -0.208 4.431 4.640 -0.001 0.000 0.194 297 D C 1.775 178.113 176.300 0.063 0.000 0.994 297 D CA 0.876 54.910 54.000 0.056 0.000 0.830 297 D CB -0.163 40.650 40.800 0.021 0.000 0.959 297 D HN 0.087 nan 8.370 nan 0.000 0.452 298 L N -0.438 120.823 121.223 0.064 0.000 2.046 298 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 298 L C 2.174 179.164 176.870 0.201 0.000 1.077 298 L CA 1.049 55.937 54.840 0.080 0.000 0.747 298 L CB -0.202 41.851 42.059 -0.010 0.000 0.896 298 L HN -0.000 nan 8.230 nan 0.000 0.432 299 F N 0.800 120.854 119.950 0.173 0.000 2.095 299 F HA -0.303 4.224 4.527 -0.001 0.000 0.298 299 F C 2.760 178.606 175.800 0.078 0.000 1.104 299 F CA 2.229 60.341 58.000 0.187 0.000 1.232 299 F CB -0.866 38.246 39.000 0.186 0.000 0.987 299 F HN 0.285 nan 8.300 nan 0.000 0.475 300 T N -1.956 112.512 114.554 -0.144 0.000 2.867 300 T HA -0.181 4.168 4.350 -0.001 0.000 0.268 300 T C 1.769 176.353 174.700 -0.193 0.000 1.057 300 T CA 1.533 63.476 62.100 -0.261 0.000 1.136 300 T CB -0.695 68.122 68.868 -0.085 0.000 0.874 300 T HN 0.540 nan 8.240 nan 0.000 0.466 301 E N 1.127 121.272 120.200 -0.092 0.000 2.049 301 E HA -0.111 4.238 4.350 -0.001 0.000 0.198 301 E C 2.194 178.739 176.600 -0.093 0.000 1.007 301 E CA 1.667 58.028 56.400 -0.065 0.000 0.809 301 E CB -0.448 29.241 29.700 -0.019 0.000 0.749 301 E HN 0.528 nan 8.360 nan 0.000 0.450 302 L N 0.821 121.981 121.223 -0.105 0.000 2.275 302 L HA -0.190 4.150 4.340 -0.001 0.000 0.215 302 L C 2.452 179.219 176.870 -0.171 0.000 1.119 302 L CA 0.857 55.634 54.840 -0.104 0.000 0.790 302 L CB -0.310 41.724 42.059 -0.042 0.000 0.919 302 L HN 0.139 nan 8.230 nan 0.000 0.443 303 Q N 0.851 120.479 119.800 -0.287 0.000 2.083 303 Q HA -0.129 4.210 4.340 -0.001 0.000 0.198 303 Q C 0.583 176.492 176.000 -0.152 0.000 0.969 303 Q CA 1.059 56.697 55.803 -0.274 0.000 0.838 303 Q CB 0.027 28.529 28.738 -0.395 0.000 0.900 303 Q HN 0.496 nan 8.270 nan 0.000 0.436 304 K N 1.305 121.630 120.400 -0.126 0.000 2.758 304 K HA 0.277 4.596 4.320 -0.001 0.000 0.250 304 K C -0.660 175.903 176.600 -0.062 0.000 1.268 304 K CA 0.129 56.369 56.287 -0.078 0.000 1.228 304 K CB 0.299 32.761 32.500 -0.064 0.000 1.715 304 K HN -0.096 nan 8.250 nan 0.000 0.334 305 K N 1.028 121.392 120.400 -0.059 0.000 2.575 305 K HA 0.409 4.729 4.320 -0.001 0.000 0.279 305 K C -1.105 175.479 176.600 -0.028 0.000 0.969 305 K CA -0.958 55.305 56.287 -0.040 0.000 0.868 305 K CB 1.593 34.067 32.500 -0.042 0.000 1.457 305 K HN 0.203 nan 8.250 nan 0.000 0.426 306 I N 0.000 120.564 120.570 -0.010 0.000 2.984 306 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 306 I CA 0.000 61.302 61.300 0.003 0.000 1.566 306 I CB 0.000 38.002 38.000 0.002 0.000 1.214 306 I HN 0.000 nan 8.210 nan 0.000 0.494