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 3ly8_1_A DATA FIRST_RESID 189 DATA SEQUENCE KSRILLNPRD IDINMVNKSc NSWSSPYQLS YAIGVGDLVA TSLNTFSTFM DATA SEQUENCE VHDKINYNID EPSSSGKTLS IAFVNQRQYR AQQcFMSIKL VDNADGSTML DATA SEQUENCE DKRYVITNGN QLAIQNDLLE SLSKALNQPW PQRMQETLQK ILPHRGALLT DATA SEQUENCE NFYQAHDYLL HGDDKSLNRA SELLGEIVQS SPEFTYARAE KALVDIVRHS DATA SEQUENCE QHPLDEKQLA ALNTEIDNIV TLPELNNLSI IYQIKAVSAL VKGKTDESYQ DATA SEQUENCE AINTGIDLEM SWLNYVLLGK VYEMKGMNRE AAEAYLTAFN LRPGANTLYW DATA SEQUENCE IENGIFQTSV PYVVPYLDKF LAS 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 189 K HA 0.000 nan 4.320 nan 0.000 0.191 189 K C 0.000 176.607 176.600 0.012 0.000 0.988 189 K CA 0.000 56.293 56.287 0.010 0.000 0.838 189 K CB 0.000 32.505 32.500 0.008 0.000 1.064 190 S N 1.328 117.035 115.700 0.012 0.000 2.497 190 S HA 0.084 4.562 4.470 0.014 0.000 0.221 190 S C 0.779 175.388 174.600 0.016 0.000 1.037 190 S CA -0.433 57.776 58.200 0.014 0.000 0.920 190 S CB -0.070 63.138 63.200 0.012 0.000 0.800 190 S HN 0.247 nan 8.310 nan 0.000 0.505 191 R N 1.668 122.177 120.500 0.014 0.000 2.543 191 R HA 0.492 4.840 4.340 0.014 0.000 0.277 191 R C -0.022 176.289 176.300 0.018 0.000 1.074 191 R CA -0.510 55.600 56.100 0.016 0.000 1.076 191 R CB 0.311 30.619 30.300 0.014 0.000 0.993 191 R HN 0.340 nan 8.270 nan 0.000 0.459 192 I N 3.816 124.398 120.570 0.021 0.000 2.354 192 I HA 0.203 4.382 4.170 0.014 0.000 0.292 192 I C -1.025 175.106 176.117 0.023 0.000 0.989 192 I CA -1.269 60.045 61.300 0.023 0.000 1.188 192 I CB 1.508 39.525 38.000 0.028 0.000 1.342 192 I HN 0.655 nan 8.210 nan 0.000 0.457 193 L N 8.428 129.664 121.223 0.021 0.000 2.360 193 L HA 0.319 4.667 4.340 0.014 0.000 0.276 193 L C -0.672 176.214 176.870 0.027 0.000 1.121 193 L CA 0.028 54.881 54.840 0.021 0.000 0.845 193 L CB 0.500 42.569 42.059 0.017 0.000 1.143 193 L HN 0.537 nan 8.230 nan 0.000 0.452 194 L N 4.829 126.069 121.223 0.029 0.000 2.416 194 L HA 0.200 4.548 4.340 0.014 0.000 0.272 194 L C 0.292 177.186 176.870 0.040 0.000 1.161 194 L CA -0.126 54.736 54.840 0.037 0.000 0.845 194 L CB 0.320 42.402 42.059 0.038 0.000 1.119 194 L HN 0.687 nan 8.230 nan 0.000 0.464 195 N N 4.269 123.000 118.700 0.051 0.000 2.469 195 N HA 0.264 5.013 4.740 0.014 0.000 0.253 195 N C -2.029 173.527 175.510 0.076 0.000 0.970 195 N CA -2.204 50.878 53.050 0.053 0.000 0.940 195 N CB 1.712 40.234 38.487 0.057 0.000 1.128 195 N HN 0.174 nan 8.380 nan 0.000 0.503 196 P HA -0.003 nan 4.420 nan 0.000 0.225 196 P C 0.245 177.653 177.300 0.181 0.000 1.148 196 P CA 1.017 64.181 63.100 0.107 0.000 0.779 196 P CB 0.306 32.052 31.700 0.078 0.000 0.780 197 R N -0.853 119.714 120.500 0.112 0.000 2.466 197 R HA 0.163 4.511 4.340 0.014 0.000 0.279 197 R C 0.227 176.669 176.300 0.236 0.000 0.976 197 R CA -0.024 56.153 56.100 0.128 0.000 1.081 197 R CB 0.150 30.316 30.300 -0.223 0.000 1.215 197 R HN 0.203 nan 8.270 nan 0.000 0.546 198 D N 1.068 121.591 120.400 0.205 0.000 2.308 198 D HA 0.324 4.972 4.640 0.014 0.000 0.242 198 D C -0.748 175.673 176.300 0.200 0.000 1.059 198 D CA -0.351 53.768 54.000 0.198 0.000 0.830 198 D CB 1.230 42.141 40.800 0.185 0.000 1.161 198 D HN -0.014 nan 8.370 nan 0.000 0.494 199 I N 2.416 123.093 120.570 0.179 0.000 2.545 199 I HA 0.232 4.411 4.170 0.014 0.000 0.292 199 I C -0.523 175.684 176.117 0.151 0.000 1.040 199 I CA -0.930 60.444 61.300 0.124 0.000 1.068 199 I CB 2.217 40.238 38.000 0.036 0.000 1.251 199 I HN 0.137 nan 8.210 nan 0.000 0.424 200 D N 6.015 126.492 120.400 0.129 0.000 2.163 200 D HA 0.571 5.220 4.640 0.014 0.000 0.248 200 D C -0.431 175.909 176.300 0.067 0.000 1.035 200 D CA -0.099 53.976 54.000 0.125 0.000 0.872 200 D CB 2.264 43.125 40.800 0.101 0.000 1.183 200 D HN 0.257 nan 8.370 nan 0.000 0.445 201 I N 2.326 122.931 120.570 0.057 0.000 2.378 201 I HA 0.294 4.472 4.170 0.014 0.000 0.291 201 I C -0.076 176.059 176.117 0.030 0.000 0.992 201 I CA -0.777 60.539 61.300 0.028 0.000 1.154 201 I CB 1.140 39.148 38.000 0.014 0.000 1.315 201 I HN 0.025 nan 8.210 nan 0.000 0.448 202 N N 6.293 125.003 118.700 0.017 0.000 2.292 202 N HA 0.597 5.346 4.740 0.014 0.000 0.303 202 N C -1.122 174.387 175.510 -0.002 0.000 1.140 202 N CA -0.678 52.383 53.050 0.018 0.000 0.788 202 N CB 2.680 41.177 38.487 0.017 0.000 1.361 202 N HN 0.555 nan 8.380 nan 0.000 0.489 203 M N 1.438 121.042 119.600 0.007 0.000 2.311 203 M HA 0.483 4.971 4.480 0.014 0.000 0.325 203 M C -1.337 174.971 176.300 0.013 0.000 1.061 203 M CA -0.803 54.501 55.300 0.005 0.000 0.957 203 M CB 1.561 34.185 32.600 0.041 0.000 1.646 203 M HN 0.301 nan 8.290 nan 0.000 0.434 204 V N 5.696 125.612 119.914 0.003 0.000 2.656 204 V HA 0.568 4.697 4.120 0.014 0.000 0.307 204 V C -0.364 175.766 176.094 0.059 0.000 1.051 204 V CA -0.285 62.023 62.300 0.013 0.000 0.893 204 V CB 1.768 33.584 31.823 -0.013 0.000 0.999 204 V HN 1.080 nan 8.190 nan 0.000 0.426 205 N N 3.452 122.189 118.700 0.062 0.000 2.783 205 N HA -0.179 4.569 4.740 0.014 0.000 0.247 205 N C 0.913 176.529 175.510 0.176 0.000 1.089 205 N CA 1.387 54.490 53.050 0.087 0.000 0.690 205 N CB -1.028 37.502 38.487 0.071 0.000 0.991 205 N HN 0.952 nan 8.380 nan 0.000 0.552 206 K N -0.710 119.772 120.400 0.137 0.000 2.059 206 K HA -0.136 4.192 4.320 0.014 0.000 0.212 206 K C 0.726 177.276 176.600 -0.082 0.000 1.050 206 K CA 1.745 58.079 56.287 0.077 0.000 0.927 206 K CB -0.258 32.258 32.500 0.026 0.000 0.714 206 K HN 0.586 nan 8.250 nan 0.000 0.447 207 S N 0.707 116.371 115.700 -0.060 0.000 3.869 207 S HA 0.111 4.589 4.470 0.014 0.000 0.241 207 S C -0.042 174.522 174.600 -0.059 0.000 1.363 207 S CA -0.782 57.366 58.200 -0.087 0.000 0.894 207 S CB -0.012 63.142 63.200 -0.077 0.000 1.519 207 S HN 0.215 nan 8.310 nan 0.000 0.470 208 c N 4.414 122.958 118.600 -0.093 0.000 2.262 208 c HA 0.542 5.120 4.570 0.014 0.000 0.413 208 c C 0.740 174.806 174.090 -0.040 0.000 1.019 208 c CA -0.146 56.152 56.329 -0.052 0.000 1.320 208 c CB -2.376 40.102 42.510 -0.052 0.000 1.657 208 c HN 1.018 nan 8.230 nan 0.000 0.510 209 N N 0.747 119.439 118.700 -0.014 0.000 2.460 209 N HA -0.119 4.630 4.740 0.014 0.000 0.246 209 N C 0.619 176.150 175.510 0.035 0.000 1.660 209 N CA 0.993 54.048 53.050 0.009 0.000 3.297 209 N CB -1.178 37.319 38.487 0.017 0.000 1.509 209 N HN 0.566 nan 8.380 nan 0.000 1.133 210 S N -2.614 113.113 115.700 0.046 0.000 4.175 210 S HA -0.031 4.448 4.470 0.014 0.000 0.111 210 S C -0.462 174.220 174.600 0.137 0.000 0.994 210 S CA 0.956 59.197 58.200 0.068 0.000 0.926 210 S CB -1.261 61.990 63.200 0.085 0.000 0.707 210 S HN 0.483 nan 8.310 nan 0.000 0.764 211 W N 1.230 122.494 121.300 -0.061 0.000 4.495 211 W HA 0.558 5.226 4.660 0.013 0.000 0.163 211 W C -0.398 176.063 176.519 -0.097 0.000 3.470 211 W CA 1.386 58.691 57.345 -0.066 0.000 1.156 211 W CB 0.075 29.505 29.460 -0.051 0.000 2.105 211 W HN 0.954 nan 8.180 nan 0.000 0.367 212 S N -0.545 115.433 115.700 0.464 0.000 2.708 212 S HA 0.324 4.802 4.470 0.014 0.000 0.274 212 S C -0.136 174.580 174.600 0.194 0.000 0.927 212 S CA -0.063 58.273 58.200 0.226 0.000 1.002 212 S CB 0.210 63.482 63.200 0.119 0.000 1.265 212 S HN 1.362 nan 8.310 nan 0.000 0.457 213 S N 0.328 116.061 115.700 0.055 0.000 3.717 213 S HA -0.028 4.450 4.470 0.014 0.000 0.289 213 S C -2.500 172.009 174.600 -0.151 0.000 1.198 213 S CA 0.463 58.646 58.200 -0.029 0.000 0.801 213 S CB -1.031 62.123 63.200 -0.077 0.000 0.942 213 S HN 0.975 nan 8.310 nan 0.000 0.602 214 P HA 0.437 nan 4.420 nan 0.000 0.231 214 P C -0.050 176.716 177.300 -0.890 0.000 1.833 214 P CA -0.024 62.735 63.100 -0.569 0.000 1.023 214 P CB -0.772 30.596 31.700 -0.553 0.000 1.643 215 Y N -1.868 118.464 120.300 0.053 0.000 2.657 215 Y HA 0.179 4.736 4.550 0.012 0.000 0.268 215 Y C 2.393 178.345 175.900 0.087 0.000 1.159 215 Y CA -0.106 58.038 58.100 0.073 0.000 1.093 215 Y CB -0.391 38.107 38.460 0.063 0.000 1.360 215 Y HN -0.167 nan 8.280 nan 0.000 0.522 216 Q N 0.571 120.495 119.800 0.207 0.000 2.123 216 Q HA -0.101 4.248 4.340 0.014 0.000 0.199 216 Q C 1.943 178.078 176.000 0.225 0.000 0.966 216 Q CA 1.647 57.586 55.803 0.226 0.000 0.845 216 Q CB -0.006 28.832 28.738 0.167 0.000 0.907 216 Q HN 0.383 nan 8.270 nan 0.000 0.439 217 L N 0.742 121.979 121.223 0.024 0.000 2.027 217 L HA -0.156 4.193 4.340 0.014 0.000 0.206 217 L C 2.329 179.259 176.870 0.100 0.000 1.074 217 L CA 2.291 57.154 54.840 0.039 0.000 0.745 217 L CB -0.738 41.260 42.059 -0.102 0.000 0.898 217 L HN 0.183 nan 8.230 nan 0.000 0.433 218 S N -1.737 114.015 115.700 0.087 0.000 2.423 218 S HA -0.255 4.223 4.470 0.014 0.000 0.231 218 S C 2.116 176.798 174.600 0.136 0.000 1.014 218 S CA 0.993 59.267 58.200 0.124 0.000 0.965 218 S CB -1.228 62.043 63.200 0.118 0.000 0.785 218 S HN 0.584 nan 8.310 nan 0.000 0.495 219 Y N 2.894 123.153 120.300 -0.069 0.000 2.145 219 Y HA 0.017 4.575 4.550 0.014 0.000 0.286 219 Y C 2.585 178.325 175.900 -0.268 0.000 1.145 219 Y CA 0.946 58.784 58.100 -0.436 0.000 1.148 219 Y CB -1.082 37.168 38.460 -0.351 0.000 0.981 219 Y HN 0.319 nan 8.280 nan 0.000 0.507 220 A N 0.283 122.997 122.820 -0.177 0.000 1.930 220 A HA -0.131 4.198 4.320 0.014 0.000 0.217 220 A C 2.311 179.809 177.584 -0.142 0.000 1.175 220 A CA 1.811 53.720 52.037 -0.213 0.000 0.627 220 A CB -1.131 17.930 19.000 0.101 0.000 0.815 220 A HN 0.574 nan 8.150 nan 0.000 0.443 221 I N -0.273 120.289 120.570 -0.012 0.000 2.226 221 I HA -0.199 3.980 4.170 0.014 0.000 0.245 221 I C 2.670 178.847 176.117 0.100 0.000 1.100 221 I CA 1.121 62.458 61.300 0.061 0.000 1.374 221 I CB -0.514 37.556 38.000 0.117 0.000 1.057 221 I HN 0.389 nan 8.210 nan 0.000 0.413 222 G N 0.399 109.242 108.800 0.071 0.000 2.418 222 G HA2 -0.174 3.795 3.960 0.014 0.000 0.217 222 G HA3 -0.174 3.795 3.960 0.014 0.000 0.217 222 G C 1.708 176.576 174.900 -0.054 0.000 1.158 222 G CA 0.870 45.995 45.100 0.042 0.000 0.771 222 G HN 0.238 nan 8.290 nan 0.000 0.545 223 V N 1.601 121.364 119.914 -0.253 0.000 2.295 223 V HA -0.084 4.045 4.120 0.014 0.000 0.246 223 V C 3.146 179.168 176.094 -0.120 0.000 1.049 223 V CA 2.057 64.206 62.300 -0.252 0.000 1.024 223 V CB -1.113 30.422 31.823 -0.482 0.000 0.648 223 V HN 0.436 nan 8.190 nan 0.000 0.447 224 G N -0.412 108.332 108.800 -0.093 0.000 2.418 224 G HA2 -0.330 3.638 3.960 0.014 0.000 0.217 224 G HA3 -0.330 3.638 3.960 0.014 0.000 0.217 224 G C 1.354 176.263 174.900 0.014 0.000 1.158 224 G CA 1.146 46.225 45.100 -0.034 0.000 0.771 224 G HN 0.546 nan 8.290 nan 0.000 0.545 225 D N 0.021 120.457 120.400 0.059 0.000 2.117 225 D HA -0.094 4.555 4.640 0.014 0.000 0.197 225 D C 2.371 178.721 176.300 0.085 0.000 0.987 225 D CA 0.608 54.685 54.000 0.128 0.000 0.829 225 D CB -0.307 40.659 40.800 0.276 0.000 0.961 225 D HN 0.162 nan 8.370 nan 0.000 0.460 226 L N -0.012 121.228 121.223 0.028 0.000 2.046 226 L HA -0.098 4.251 4.340 0.014 0.000 0.208 226 L C 2.367 179.223 176.870 -0.023 0.000 1.077 226 L CA 1.328 56.167 54.840 -0.002 0.000 0.747 226 L CB -0.625 41.418 42.059 -0.027 0.000 0.896 226 L HN -0.025 nan 8.230 nan 0.000 0.432 227 V N 0.051 119.948 119.914 -0.029 0.000 2.295 227 V HA -0.315 3.814 4.120 0.014 0.000 0.246 227 V C 2.793 178.900 176.094 0.021 0.000 1.049 227 V CA 1.729 64.015 62.300 -0.023 0.000 1.024 227 V CB -1.337 30.481 31.823 -0.008 0.000 0.648 227 V HN 0.622 nan 8.190 nan 0.000 0.447 228 A N -0.194 122.645 122.820 0.032 0.000 1.865 228 A HA -0.258 4.071 4.320 0.014 0.000 0.217 228 A C 2.402 180.023 177.584 0.061 0.000 1.191 228 A CA 2.764 54.828 52.037 0.045 0.000 0.623 228 A CB -1.140 17.887 19.000 0.046 0.000 0.826 228 A HN 0.517 nan 8.150 nan 0.000 0.444 229 T N -0.055 114.541 114.554 0.070 0.000 2.821 229 T HA -0.088 4.271 4.350 0.014 0.000 0.267 229 T C 2.252 176.995 174.700 0.073 0.000 1.046 229 T CA 1.521 63.660 62.100 0.066 0.000 1.139 229 T CB -0.325 68.587 68.868 0.073 0.000 0.871 229 T HN 0.463 nan 8.240 nan 0.000 0.454 230 S N 1.515 117.267 115.700 0.087 0.000 2.353 230 S HA -0.007 4.472 4.470 0.014 0.000 0.222 230 S C 2.040 176.818 174.600 0.297 0.000 1.035 230 S CA 1.025 59.330 58.200 0.175 0.000 1.025 230 S CB -0.513 62.622 63.200 -0.107 0.000 0.902 230 S HN 0.349 nan 8.310 nan 0.000 0.440 231 L N 1.637 123.006 121.223 0.243 0.000 2.056 231 L HA -0.105 4.243 4.340 0.014 0.000 0.207 231 L C 2.253 179.267 176.870 0.240 0.000 1.078 231 L CA 0.848 55.888 54.840 0.333 0.000 0.749 231 L CB -0.607 41.596 42.059 0.241 0.000 0.901 231 L HN 0.257 nan 8.230 nan 0.000 0.433 232 N N -0.650 118.127 118.700 0.128 0.000 2.166 232 N HA -0.137 4.612 4.740 0.014 0.000 0.186 232 N C 1.794 177.303 175.510 -0.000 0.000 1.019 232 N CA 1.793 54.878 53.050 0.058 0.000 0.856 232 N CB -0.232 38.268 38.487 0.022 0.000 0.993 232 N HN 0.304 nan 8.380 nan 0.000 0.426 233 T N -0.561 113.945 114.554 -0.080 0.000 2.894 233 T HA 0.083 4.442 4.350 0.014 0.000 0.258 233 T C 0.899 175.340 174.700 -0.431 0.000 1.043 233 T CA 0.710 62.584 62.100 -0.376 0.000 1.141 233 T CB -0.026 68.400 68.868 -0.736 0.000 0.873 233 T HN 0.133 nan 8.240 nan 0.000 0.449 234 F N 1.566 121.595 119.950 0.132 0.000 2.654 234 F HA 0.434 4.969 4.527 0.013 0.000 0.303 234 F C 0.988 176.901 175.800 0.188 0.000 1.099 234 F CA -0.729 57.367 58.000 0.161 0.000 1.270 234 F CB 0.385 39.512 39.000 0.211 0.000 1.024 234 F HN 0.059 nan 8.300 nan 0.000 0.548 235 S N -1.789 114.092 115.700 0.303 0.000 2.671 235 S HA 0.367 4.846 4.470 0.014 0.000 0.277 235 S C 0.537 175.214 174.600 0.128 0.000 1.165 235 S CA -0.016 58.337 58.200 0.254 0.000 0.822 235 S CB 1.309 64.766 63.200 0.428 0.000 1.150 235 S HN 0.032 nan 8.310 nan 0.000 0.479 236 T N -0.992 113.564 114.554 0.004 0.000 3.188 236 T HA 0.356 4.715 4.350 0.014 0.000 0.250 236 T C -0.133 174.474 174.700 -0.155 0.000 1.077 236 T CA -0.233 61.811 62.100 -0.092 0.000 0.967 236 T CB -0.977 67.797 68.868 -0.157 0.000 1.006 236 T HN 0.400 nan 8.240 nan 0.000 0.552 237 F N 1.902 121.870 119.950 0.030 0.000 2.418 237 F HA 0.553 5.089 4.527 0.014 0.000 0.341 237 F C 0.485 176.280 175.800 -0.008 0.000 1.120 237 F CA -1.439 56.573 58.000 0.020 0.000 1.232 237 F CB 0.888 39.913 39.000 0.042 0.000 1.175 237 F HN 0.078 nan 8.300 nan 0.000 0.569 238 M N 3.802 123.494 119.600 0.152 0.000 2.205 238 M HA 0.580 5.068 4.480 0.014 0.000 0.344 238 M C -1.741 174.503 176.300 -0.093 0.000 1.085 238 M CA -0.296 54.995 55.300 -0.015 0.000 1.001 238 M CB 1.002 33.562 32.600 -0.065 0.000 1.626 238 M HN 0.220 nan 8.290 nan 0.000 0.442 239 V N 5.435 125.244 119.914 -0.175 0.000 2.495 239 V HA 0.457 4.586 4.120 0.014 0.000 0.298 239 V C -0.574 175.312 176.094 -0.347 0.000 1.031 239 V CA -0.757 61.439 62.300 -0.172 0.000 0.871 239 V CB 1.571 33.376 31.823 -0.030 0.000 0.988 239 V HN 0.742 nan 8.190 nan 0.000 0.432 240 H N 2.784 121.858 119.070 0.008 0.000 2.641 240 H HA 0.257 4.821 4.556 0.014 0.000 0.295 240 H C -0.693 174.613 175.328 -0.037 0.000 1.070 240 H CA -0.635 55.392 56.048 -0.035 0.000 1.257 240 H CB 1.507 31.241 29.762 -0.047 0.000 1.393 240 H HN 0.639 nan 8.280 nan 0.000 0.464 241 D N 3.254 123.668 120.400 0.024 0.000 2.359 241 D HA 0.013 4.661 4.640 0.014 0.000 0.250 241 D C 0.354 176.633 176.300 -0.036 0.000 1.264 241 D CA -0.142 53.858 54.000 -0.001 0.000 0.911 241 D CB 0.419 41.214 40.800 -0.010 0.000 1.056 241 D HN 0.451 nan 8.370 nan 0.000 0.499 242 K N 3.609 124.016 120.400 0.012 0.000 2.437 242 K HA 0.205 4.533 4.320 0.014 0.000 0.205 242 K C 1.591 178.226 176.600 0.059 0.000 1.026 242 K CA -0.249 56.067 56.287 0.048 0.000 1.153 242 K CB 0.547 33.125 32.500 0.130 0.000 0.863 242 K HN 0.479 nan 8.250 nan 0.000 0.502 243 I N 1.371 121.948 120.570 0.011 0.000 2.264 243 I HA -0.292 3.887 4.170 0.014 0.000 0.248 243 I C 1.903 178.022 176.117 0.005 0.000 1.111 243 I CA 1.239 62.544 61.300 0.009 0.000 1.382 243 I CB -0.063 37.938 38.000 0.001 0.000 1.060 243 I HN 0.323 nan 8.210 nan 0.000 0.418 244 N N -0.479 118.207 118.700 -0.022 0.000 2.276 244 N HA -0.082 4.667 4.740 0.014 0.000 0.212 244 N C -0.556 174.992 175.510 0.062 0.000 1.127 244 N CA -0.074 52.956 53.050 -0.034 0.000 0.834 244 N CB 0.498 38.902 38.487 -0.139 0.000 1.014 244 N HN 0.143 nan 8.380 nan 0.000 0.491 245 Y N 1.327 121.574 120.300 -0.087 0.000 2.388 245 Y HA 0.369 4.927 4.550 0.014 0.000 0.328 245 Y C 0.102 175.985 175.900 -0.028 0.000 0.963 245 Y CA -1.292 56.768 58.100 -0.066 0.000 1.240 245 Y CB 0.506 38.913 38.460 -0.088 0.000 1.118 245 Y HN -0.055 nan 8.280 nan 0.000 0.484 246 N N 5.391 123.957 118.700 -0.225 0.000 2.362 246 N HA 0.063 4.811 4.740 0.014 0.000 0.204 246 N C -0.444 174.878 175.510 -0.314 0.000 1.166 246 N CA 0.406 53.331 53.050 -0.207 0.000 0.831 246 N CB 0.200 38.613 38.487 -0.123 0.000 1.008 246 N HN 0.631 nan 8.380 nan 0.000 0.472 247 I N -1.986 118.221 120.570 -0.605 0.000 2.509 247 I HA 0.404 4.582 4.170 0.014 0.000 0.293 247 I C -0.938 175.014 176.117 -0.275 0.000 1.020 247 I CA -0.957 60.056 61.300 -0.478 0.000 1.088 247 I CB 2.143 39.828 38.000 -0.525 0.000 1.267 247 I HN -0.299 nan 8.210 nan 0.000 0.430 248 D N 5.745 126.071 120.400 -0.124 0.000 2.317 248 D HA 0.355 5.004 4.640 0.014 0.000 0.234 248 D C -0.855 175.448 176.300 0.005 0.000 1.112 248 D CA -0.087 53.894 54.000 -0.031 0.000 0.840 248 D CB 0.848 41.632 40.800 -0.026 0.000 1.078 248 D HN 0.742 nan 8.370 nan 0.000 0.486 249 E N 2.452 122.694 120.200 0.069 0.000 2.359 249 E HA 0.646 5.004 4.350 0.014 0.000 0.266 249 E C -2.526 174.124 176.600 0.084 0.000 0.920 249 E CA -2.168 54.286 56.400 0.091 0.000 0.788 249 E CB 0.674 30.482 29.700 0.181 0.000 1.279 249 E HN 0.136 nan 8.360 nan 0.000 0.438 250 P HA 0.133 nan 4.420 nan 0.000 0.276 250 P C -0.910 176.429 177.300 0.065 0.000 1.230 250 P CA -0.192 62.944 63.100 0.060 0.000 0.776 250 P CB 0.929 32.661 31.700 0.053 0.000 0.888 251 S N -0.276 115.451 115.700 0.045 0.000 2.607 251 S HA 0.415 4.894 4.470 0.014 0.000 0.273 251 S C 0.490 175.107 174.600 0.029 0.000 1.148 251 S CA -0.242 57.973 58.200 0.026 0.000 0.833 251 S CB 1.153 64.348 63.200 -0.008 0.000 1.130 251 S HN 0.302 nan 8.310 nan 0.000 0.470 252 S N 0.573 116.289 115.700 0.026 0.000 2.701 252 S HA 0.205 4.683 4.470 0.014 0.000 0.220 252 S C 0.377 175.012 174.600 0.060 0.000 0.954 252 S CA -0.368 57.856 58.200 0.041 0.000 0.936 252 S CB -0.617 62.607 63.200 0.040 0.000 0.777 252 S HN 0.610 nan 8.310 nan 0.000 0.518 253 S N 1.871 117.609 115.700 0.064 0.000 2.515 253 S HA 0.374 4.853 4.470 0.014 0.000 0.285 253 S C 1.444 176.093 174.600 0.081 0.000 1.265 253 S CA -0.052 58.205 58.200 0.096 0.000 1.079 253 S CB 0.834 64.097 63.200 0.106 0.000 0.877 253 S HN 0.652 nan 8.310 nan 0.000 0.493 254 G N 3.450 112.306 108.800 0.093 0.000 2.623 254 G HA2 0.081 4.049 3.960 0.014 0.000 0.214 254 G HA3 0.081 4.049 3.960 0.014 0.000 0.214 254 G C 0.211 175.155 174.900 0.074 0.000 1.138 254 G CA 0.196 45.343 45.100 0.079 0.000 0.794 254 G HN 0.526 nan 8.290 nan 0.000 0.535 255 K N -0.419 120.029 120.400 0.080 0.000 2.477 255 K HA 0.571 4.900 4.320 0.014 0.000 0.255 255 K C -1.557 175.072 176.600 0.048 0.000 0.952 255 K CA -0.548 55.772 56.287 0.055 0.000 0.826 255 K CB 2.379 34.907 32.500 0.047 0.000 1.331 255 K HN -0.080 nan 8.250 nan 0.000 0.437 256 T N 1.865 116.437 114.554 0.030 0.000 2.881 256 T HA 0.308 4.667 4.350 0.014 0.000 0.291 256 T C -1.419 173.286 174.700 0.009 0.000 0.990 256 T CA -0.643 61.473 62.100 0.027 0.000 0.976 256 T CB 0.942 69.826 68.868 0.027 0.000 0.970 256 T HN 0.291 nan 8.240 nan 0.000 0.438 257 L N 3.536 124.762 121.223 0.005 0.000 2.264 257 L HA 0.660 5.008 4.340 0.014 0.000 0.289 257 L C -0.392 176.472 176.870 -0.010 0.000 1.044 257 L CA 0.220 55.056 54.840 -0.007 0.000 0.807 257 L CB 0.953 43.005 42.059 -0.011 0.000 1.192 257 L HN 0.557 nan 8.230 nan 0.000 0.425 258 S N 6.122 121.810 115.700 -0.021 0.000 2.478 258 S HA 0.640 5.118 4.470 0.014 0.000 0.312 258 S C -0.384 174.177 174.600 -0.064 0.000 1.094 258 S CA -0.419 57.761 58.200 -0.034 0.000 1.081 258 S CB 1.059 64.241 63.200 -0.030 0.000 1.007 258 S HN 0.488 nan 8.310 nan 0.000 0.475 259 I N 2.872 123.387 120.570 -0.092 0.000 2.339 259 I HA 0.650 4.829 4.170 0.014 0.000 0.290 259 I C 0.029 175.994 176.117 -0.254 0.000 0.994 259 I CA -0.436 60.759 61.300 -0.176 0.000 1.191 259 I CB 1.313 39.206 38.000 -0.179 0.000 1.343 259 I HN 0.663 nan 8.210 nan 0.000 0.458 260 A N 6.455 129.067 122.820 -0.346 0.000 2.449 260 A HA 0.800 5.128 4.320 0.014 0.000 0.302 260 A C -1.198 176.081 177.584 -0.508 0.000 1.048 260 A CA -0.414 51.437 52.037 -0.309 0.000 0.708 260 A CB 0.925 19.828 19.000 -0.163 0.000 1.274 260 A HN 0.505 nan 8.150 nan 0.000 0.410 261 F N 1.194 121.074 119.950 -0.117 0.000 2.404 261 F HA 0.571 5.107 4.527 0.014 0.000 0.339 261 F C 0.217 175.854 175.800 -0.271 0.000 1.105 261 F CA -0.294 57.602 58.000 -0.174 0.000 1.087 261 F CB 2.004 40.946 39.000 -0.096 0.000 1.143 261 F HN 0.256 nan 8.300 nan 0.000 0.491 262 V N 3.097 122.807 119.914 -0.341 0.000 2.577 262 V HA 0.301 4.430 4.120 0.014 0.000 0.303 262 V C -0.741 175.114 176.094 -0.399 0.000 1.042 262 V CA -1.006 60.999 62.300 -0.492 0.000 0.872 262 V CB 1.856 33.135 31.823 -0.907 0.000 0.998 262 V HN 0.675 nan 8.190 nan 0.000 0.423 263 N N 3.126 121.735 118.700 -0.152 0.000 2.422 263 N HA 0.271 5.020 4.740 0.014 0.000 0.266 263 N C 0.779 176.300 175.510 0.019 0.000 1.007 263 N CA -0.133 52.887 53.050 -0.050 0.000 0.941 263 N CB 2.019 40.481 38.487 -0.042 0.000 1.115 263 N HN 0.691 nan 8.380 nan 0.000 0.492 264 Q N 2.291 122.146 119.800 0.093 0.000 2.364 264 Q HA 0.047 4.396 4.340 0.014 0.000 0.207 264 Q C -0.243 175.775 176.000 0.030 0.000 0.970 264 Q CA 0.482 56.353 55.803 0.113 0.000 0.888 264 Q CB 0.068 28.891 28.738 0.141 0.000 0.951 264 Q HN 0.560 nan 8.270 nan 0.000 0.469 265 R N -0.073 120.409 120.500 -0.030 0.000 3.416 265 R HA -0.258 4.091 4.340 0.014 0.000 0.263 265 R C 0.442 176.729 176.300 -0.023 0.000 1.053 265 R CA 0.500 56.574 56.100 -0.044 0.000 0.705 265 R CB -1.637 28.657 30.300 -0.009 0.000 1.124 265 R HN 0.459 nan 8.270 nan 0.000 0.444 266 Q N -0.723 119.046 119.800 -0.052 0.000 2.402 266 Q HA 0.031 4.380 4.340 0.014 0.000 0.206 266 Q C -0.085 176.045 176.000 0.217 0.000 0.919 266 Q CA 1.109 56.960 55.803 0.080 0.000 0.923 266 Q CB 0.436 29.267 28.738 0.155 0.000 1.048 266 Q HN 0.638 nan 8.270 nan 0.000 0.515 267 Y N -3.840 116.482 120.300 0.038 0.000 2.662 267 Y HA 0.480 5.038 4.550 0.014 0.000 0.334 267 Y C -1.053 174.866 175.900 0.031 0.000 1.185 267 Y CA -1.784 56.334 58.100 0.030 0.000 1.074 267 Y CB 0.587 39.063 38.460 0.027 0.000 1.330 267 Y HN -0.357 nan 8.280 nan 0.000 0.458 268 R N 1.433 122.025 120.500 0.154 0.000 2.623 268 R HA 0.425 4.773 4.340 0.014 0.000 0.271 268 R C 0.750 177.091 176.300 0.070 0.000 1.043 268 R CA 0.830 56.970 56.100 0.066 0.000 1.083 268 R CB 0.538 30.885 30.300 0.077 0.000 0.974 268 R HN 1.577 nan 8.270 nan 0.000 0.436 269 A N 1.422 124.244 122.820 0.003 0.000 2.847 269 A HA -0.249 4.079 4.320 0.014 0.000 0.263 269 A C 0.602 178.176 177.584 -0.016 0.000 1.391 269 A CA 1.426 53.475 52.037 0.019 0.000 0.866 269 A CB -1.764 17.278 19.000 0.070 0.000 1.057 269 A HN 0.777 nan 8.150 nan 0.000 0.673 270 Q N 0.164 119.807 119.800 -0.261 0.000 2.337 270 Q HA 0.319 4.667 4.340 0.014 0.000 0.270 270 Q C 0.365 176.282 176.000 -0.138 0.000 1.002 270 Q CA -0.080 55.450 55.803 -0.455 0.000 0.888 270 Q CB 0.326 28.476 28.738 -0.979 0.000 1.222 270 Q HN 0.688 nan 8.270 nan 0.000 0.400 271 Q N 1.917 121.708 119.800 -0.016 0.000 2.364 271 Q HA 0.095 4.443 4.340 0.014 0.000 0.267 271 Q C -0.524 175.517 176.000 0.068 0.000 0.999 271 Q CA -0.424 55.407 55.803 0.048 0.000 0.886 271 Q CB 0.829 29.627 28.738 0.100 0.000 1.243 271 Q HN 0.672 nan 8.270 nan 0.000 0.415 272 c N 3.126 121.771 118.600 0.075 0.000 2.657 272 c HA 0.270 4.848 4.570 0.014 0.000 0.404 272 c C 0.342 174.564 174.090 0.219 0.000 1.291 272 c CA -0.769 55.616 56.329 0.094 0.000 2.218 272 c CB -0.971 41.592 42.510 0.088 0.000 2.687 272 c HN 0.727 nan 8.230 nan 0.000 0.634 273 F N 0.834 120.876 119.950 0.154 0.000 2.411 273 F HA 0.688 5.224 4.527 0.014 0.000 0.324 273 F C -0.132 175.765 175.800 0.162 0.000 1.086 273 F CA -1.557 56.537 58.000 0.157 0.000 1.028 273 F CB 0.644 39.702 39.000 0.097 0.000 1.284 273 F HN 0.448 nan 8.300 nan 0.000 0.501 274 M N 2.781 122.575 119.600 0.324 0.000 2.088 274 M HA 0.305 4.793 4.480 0.014 0.000 0.346 274 M C -0.766 175.609 176.300 0.125 0.000 1.111 274 M CA -0.359 54.955 55.300 0.024 0.000 1.017 274 M CB 0.974 33.630 32.600 0.093 0.000 1.568 274 M HN 0.825 nan 8.290 nan 0.000 0.445 275 S N 5.975 121.616 115.700 -0.098 0.000 2.475 275 S HA 0.622 5.100 4.470 0.014 0.000 0.281 275 S C -0.719 173.837 174.600 -0.074 0.000 1.198 275 S CA -0.638 57.551 58.200 -0.018 0.000 1.063 275 S CB 0.315 63.470 63.200 -0.075 0.000 0.972 275 S HN 0.712 nan 8.310 nan 0.000 0.486 276 I N 5.061 125.606 120.570 -0.042 0.000 2.418 276 I HA 0.444 4.623 4.170 0.014 0.000 0.287 276 I C -0.367 175.728 176.117 -0.037 0.000 1.008 276 I CA -0.589 60.694 61.300 -0.028 0.000 1.104 276 I CB 1.836 39.870 38.000 0.057 0.000 1.264 276 I HN 0.461 nan 8.210 nan 0.000 0.438 277 K N 5.832 126.213 120.400 -0.032 0.000 2.378 277 K HA 0.602 4.930 4.320 0.014 0.000 0.252 277 K C -1.449 175.141 176.600 -0.017 0.000 0.931 277 K CA -0.914 55.358 56.287 -0.025 0.000 0.794 277 K CB 3.115 35.601 32.500 -0.024 0.000 1.181 277 K HN 0.285 nan 8.250 nan 0.000 0.425 278 L N 3.389 124.604 121.223 -0.014 0.000 2.305 278 L HA 0.423 4.772 4.340 0.014 0.000 0.284 278 L C -1.322 175.544 176.870 -0.007 0.000 1.013 278 L CA -0.571 54.261 54.840 -0.012 0.000 0.819 278 L CB 1.647 43.696 42.059 -0.018 0.000 1.227 278 L HN 0.347 nan 8.230 nan 0.000 0.417 279 V N 4.301 124.214 119.914 -0.000 0.000 2.495 279 V HA 0.358 4.487 4.120 0.014 0.000 0.298 279 V C -0.519 175.584 176.094 0.014 0.000 1.031 279 V CA -0.801 61.502 62.300 0.006 0.000 0.871 279 V CB 1.772 33.599 31.823 0.006 0.000 0.988 279 V HN 0.698 nan 8.190 nan 0.000 0.432 280 D N 3.660 124.070 120.400 0.017 0.000 2.325 280 D HA 0.109 4.757 4.640 0.014 0.000 0.251 280 D C 0.756 177.071 176.300 0.026 0.000 1.196 280 D CA -0.043 53.974 54.000 0.027 0.000 0.866 280 D CB 0.973 41.789 40.800 0.027 0.000 1.101 280 D HN 0.460 nan 8.370 nan 0.000 0.476 281 N N 2.943 121.662 118.700 0.032 0.000 2.459 281 N HA -0.076 4.673 4.740 0.014 0.000 0.181 281 N C 1.393 176.919 175.510 0.027 0.000 1.046 281 N CA 0.480 53.547 53.050 0.029 0.000 0.904 281 N CB 0.091 38.599 38.487 0.035 0.000 0.964 281 N HN 0.515 nan 8.380 nan 0.000 0.444 282 A N 1.497 124.335 122.820 0.029 0.000 1.873 282 A HA -0.144 4.185 4.320 0.014 0.000 0.215 282 A C 1.498 179.093 177.584 0.020 0.000 1.186 282 A CA 1.950 54.002 52.037 0.025 0.000 0.616 282 A CB -0.173 18.843 19.000 0.028 0.000 0.823 282 A HN 0.387 nan 8.150 nan 0.000 0.442 283 D N -4.024 116.387 120.400 0.019 0.000 2.500 283 D HA 0.314 4.962 4.640 0.014 0.000 0.217 283 D C 1.013 177.320 176.300 0.013 0.000 1.159 283 D CA 0.827 54.836 54.000 0.015 0.000 0.828 283 D CB -0.388 40.420 40.800 0.014 0.000 1.039 283 D HN 0.851 nan 8.370 nan 0.000 0.512 284 G N 0.692 109.500 108.800 0.014 0.000 2.162 284 G HA2 -0.282 3.687 3.960 0.014 0.000 0.260 284 G HA3 -0.282 3.687 3.960 0.014 0.000 0.260 284 G C 0.372 175.278 174.900 0.009 0.000 0.976 284 G CA 0.492 45.598 45.100 0.011 0.000 0.655 284 G HN 0.850 nan 8.290 nan 0.000 0.533 285 S N -0.271 115.435 115.700 0.010 0.000 2.580 285 S HA 0.619 5.097 4.470 0.014 0.000 0.274 285 S C 0.224 174.827 174.600 0.005 0.000 1.329 285 S CA 0.299 58.503 58.200 0.007 0.000 1.036 285 S CB 1.804 65.009 63.200 0.008 0.000 0.919 285 S HN 0.496 nan 8.310 nan 0.000 0.515 286 T N 3.573 118.127 114.554 0.002 0.000 2.749 286 T HA 0.293 4.652 4.350 0.014 0.000 0.295 286 T C 0.961 175.659 174.700 -0.003 0.000 0.936 286 T CA -0.361 61.738 62.100 -0.002 0.000 1.060 286 T CB 0.452 69.317 68.868 -0.005 0.000 0.904 286 T HN 0.646 nan 8.240 nan 0.000 0.500 287 M N 2.961 122.559 119.600 -0.004 0.000 2.516 287 M HA 0.374 4.862 4.480 0.014 0.000 0.259 287 M C 0.210 176.505 176.300 -0.009 0.000 1.146 287 M CA 0.510 55.807 55.300 -0.004 0.000 1.122 287 M CB 0.494 33.092 32.600 -0.003 0.000 1.341 287 M HN 0.389 nan 8.290 nan 0.000 0.478 288 L N 0.001 121.217 121.223 -0.012 0.000 2.549 288 L HA 0.483 4.832 4.340 0.014 0.000 0.259 288 L C -2.214 174.640 176.870 -0.027 0.000 0.934 288 L CA -0.518 54.312 54.840 -0.016 0.000 0.865 288 L CB 2.285 44.341 42.059 -0.006 0.000 1.352 288 L HN -0.188 nan 8.230 nan 0.000 0.410 289 D N 4.081 124.454 120.400 -0.045 0.000 2.365 289 D HA 0.348 4.997 4.640 0.014 0.000 0.235 289 D C -1.594 174.637 176.300 -0.115 0.000 1.368 289 D CA -0.330 53.633 54.000 -0.060 0.000 1.001 289 D CB 1.361 42.138 40.800 -0.039 0.000 1.364 289 D HN 0.325 nan 8.370 nan 0.000 0.577 290 K N 2.664 122.954 120.400 -0.183 0.000 2.259 290 K HA 0.541 4.870 4.320 0.014 0.000 0.252 290 K C -0.126 176.247 176.600 -0.378 0.000 0.936 290 K CA -0.717 55.323 56.287 -0.412 0.000 0.810 290 K CB 2.456 34.516 32.500 -0.734 0.000 1.143 290 K HN 0.336 nan 8.250 nan 0.000 0.427 291 R N 2.248 122.510 120.500 -0.396 0.000 2.360 291 R HA 0.353 4.701 4.340 0.014 0.000 0.318 291 R C -1.048 175.134 176.300 -0.197 0.000 0.950 291 R CA -0.687 55.301 56.100 -0.185 0.000 0.837 291 R CB 0.929 31.058 30.300 -0.285 0.000 1.165 291 R HN 0.403 nan 8.270 nan 0.000 0.458 292 Y N 1.393 121.790 120.300 0.162 0.000 2.331 292 Y HA 0.286 4.845 4.550 0.015 0.000 0.334 292 Y C -0.105 175.898 175.900 0.171 0.000 0.960 292 Y CA -1.046 57.129 58.100 0.125 0.000 1.130 292 Y CB 2.013 40.552 38.460 0.131 0.000 1.164 292 Y HN 0.209 nan 8.280 nan 0.000 0.458 293 V N 5.987 126.065 119.914 0.273 0.000 2.348 293 V HA 0.299 4.428 4.120 0.014 0.000 0.270 293 V C -0.076 176.106 176.094 0.148 0.000 1.037 293 V CA -0.672 61.749 62.300 0.203 0.000 0.872 293 V CB 0.475 32.368 31.823 0.117 0.000 1.002 293 V HN 0.451 nan 8.190 nan 0.000 0.464 294 I N 5.093 125.748 120.570 0.142 0.000 2.365 294 I HA 0.343 4.521 4.170 0.014 0.000 0.291 294 I C 1.031 177.152 176.117 0.007 0.000 1.004 294 I CA -0.024 61.296 61.300 0.033 0.000 1.311 294 I CB 1.228 39.243 38.000 0.026 0.000 1.401 294 I HN 0.750 nan 8.210 nan 0.000 0.491 295 T N 1.046 115.572 114.554 -0.048 0.000 3.442 295 T HA 0.223 4.582 4.350 0.014 0.000 0.295 295 T C 0.297 174.957 174.700 -0.066 0.000 1.007 295 T CA -0.795 61.284 62.100 -0.035 0.000 0.962 295 T CB -0.890 67.966 68.868 -0.020 0.000 1.187 295 T HN 0.639 nan 8.240 nan 0.000 0.490 296 N N 0.574 119.213 118.700 -0.102 0.000 2.537 296 N HA -0.079 4.670 4.740 0.014 0.000 0.302 296 N C 1.094 176.555 175.510 -0.082 0.000 1.368 296 N CA 1.696 54.681 53.050 -0.108 0.000 0.666 296 N CB -0.905 37.508 38.487 -0.125 0.000 1.006 296 N HN 0.965 nan 8.380 nan 0.000 0.507 297 G N 2.519 111.270 108.800 -0.082 0.000 3.131 297 G HA2 -0.283 3.685 3.960 0.014 0.000 0.198 297 G HA3 -0.283 3.685 3.960 0.014 0.000 0.198 297 G C 0.543 175.401 174.900 -0.071 0.000 1.435 297 G CA 0.278 45.341 45.100 -0.063 0.000 1.016 297 G HN 0.796 nan 8.290 nan 0.000 0.499 298 N N 1.943 120.589 118.700 -0.090 0.000 2.370 298 N HA 0.167 4.915 4.740 0.014 0.000 0.198 298 N C 1.579 177.013 175.510 -0.127 0.000 1.156 298 N CA 1.122 54.121 53.050 -0.086 0.000 0.839 298 N CB 0.051 38.501 38.487 -0.062 0.000 0.989 298 N HN 0.535 nan 8.380 nan 0.000 0.468 299 Q N 0.732 120.412 119.800 -0.201 0.000 2.077 299 Q HA -0.028 4.320 4.340 0.014 0.000 0.206 299 Q C 1.908 177.914 176.000 0.011 0.000 0.989 299 Q CA 1.855 57.472 55.803 -0.311 0.000 0.853 299 Q CB -0.259 28.258 28.738 -0.368 0.000 0.907 299 Q HN 0.413 nan 8.270 nan 0.000 0.418 300 L N -0.557 120.689 121.223 0.038 0.000 2.093 300 L HA -0.114 4.235 4.340 0.014 0.000 0.208 300 L C 2.359 179.234 176.870 0.008 0.000 1.085 300 L CA 0.858 55.735 54.840 0.062 0.000 0.755 300 L CB -0.616 41.462 42.059 0.031 0.000 0.904 300 L HN 0.247 nan 8.230 nan 0.000 0.435 301 A N 0.278 123.083 122.820 -0.026 0.000 1.898 301 A HA -0.160 4.169 4.320 0.014 0.000 0.216 301 A C 2.192 179.741 177.584 -0.058 0.000 1.181 301 A CA 1.217 53.233 52.037 -0.035 0.000 0.620 301 A CB -0.430 18.550 19.000 -0.034 0.000 0.819 301 A HN 0.230 nan 8.150 nan 0.000 0.442 302 I N 0.017 120.523 120.570 -0.107 0.000 2.179 302 I HA -0.270 3.909 4.170 0.014 0.000 0.242 302 I C 2.671 178.617 176.117 -0.286 0.000 1.088 302 I CA 2.034 63.158 61.300 -0.293 0.000 1.357 302 I CB -1.421 36.367 38.000 -0.354 0.000 1.051 302 I HN 0.591 nan 8.210 nan 0.000 0.409 303 Q N 0.953 120.700 119.800 -0.089 0.000 2.096 303 Q HA -0.283 4.066 4.340 0.014 0.000 0.204 303 Q C 1.993 177.969 176.000 -0.040 0.000 0.982 303 Q CA 2.367 58.140 55.803 -0.051 0.000 0.850 303 Q CB -0.137 28.629 28.738 0.047 0.000 0.901 303 Q HN 0.488 nan 8.270 nan 0.000 0.422 304 N N 0.184 118.869 118.700 -0.025 0.000 2.120 304 N HA -0.198 4.551 4.740 0.014 0.000 0.188 304 N C 1.368 176.899 175.510 0.035 0.000 1.024 304 N CA 1.751 54.797 53.050 -0.006 0.000 0.852 304 N CB -0.245 38.236 38.487 -0.010 0.000 1.003 304 N HN 0.339 nan 8.380 nan 0.000 0.424 305 D N -0.820 119.598 120.400 0.030 0.000 2.117 305 D HA -0.156 4.493 4.640 0.014 0.000 0.197 305 D C 1.899 178.297 176.300 0.163 0.000 0.987 305 D CA 0.796 54.857 54.000 0.102 0.000 0.829 305 D CB -0.171 40.718 40.800 0.148 0.000 0.961 305 D HN 0.280 nan 8.370 nan 0.000 0.460 306 L N 0.184 121.493 121.223 0.144 0.000 2.017 306 L HA -0.048 4.301 4.340 0.014 0.000 0.208 306 L C 2.067 179.041 176.870 0.172 0.000 1.073 306 L CA 1.530 56.490 54.840 0.200 0.000 0.745 306 L CB -0.611 41.529 42.059 0.135 0.000 0.894 306 L HN 0.198 nan 8.230 nan 0.000 0.432 307 L N -0.677 120.628 121.223 0.136 0.000 2.046 307 L HA -0.217 4.131 4.340 0.014 0.000 0.208 307 L C 2.540 179.681 176.870 0.452 0.000 1.077 307 L CA 1.530 56.510 54.840 0.234 0.000 0.747 307 L CB -0.647 41.402 42.059 -0.017 0.000 0.896 307 L HN 0.365 nan 8.230 nan 0.000 0.432 308 E N -0.346 120.023 120.200 0.281 0.000 2.077 308 E HA -0.182 4.177 4.350 0.014 0.000 0.193 308 E C 2.331 179.024 176.600 0.155 0.000 0.989 308 E CA 1.534 58.072 56.400 0.229 0.000 0.800 308 E CB -0.042 29.743 29.700 0.141 0.000 0.746 308 E HN 0.368 nan 8.360 nan 0.000 0.452 309 S N 0.876 116.663 115.700 0.145 0.000 2.383 309 S HA -0.076 4.403 4.470 0.014 0.000 0.227 309 S C 2.022 176.665 174.600 0.072 0.000 1.026 309 S CA 0.640 58.897 58.200 0.095 0.000 0.981 309 S CB -0.108 63.154 63.200 0.103 0.000 0.818 309 S HN 0.165 nan 8.310 nan 0.000 0.472 310 L N 0.978 122.276 121.223 0.124 0.000 2.056 310 L HA -0.096 4.252 4.340 0.014 0.000 0.207 310 L C 2.727 179.580 176.870 -0.028 0.000 1.078 310 L CA 1.133 56.024 54.840 0.085 0.000 0.749 310 L CB -0.554 41.626 42.059 0.202 0.000 0.901 310 L HN 0.332 nan 8.230 nan 0.000 0.433 311 S N -0.040 115.626 115.700 -0.057 0.000 2.374 311 S HA -0.239 4.240 4.470 0.014 0.000 0.227 311 S C 2.009 176.469 174.600 -0.233 0.000 1.037 311 S CA 1.607 59.558 58.200 -0.415 0.000 1.024 311 S CB -0.021 62.859 63.200 -0.533 0.000 0.861 311 S HN 0.346 nan 8.310 nan 0.000 0.456 312 K N 0.637 120.974 120.400 -0.105 0.000 2.031 312 K HA 0.092 4.421 4.320 0.014 0.000 0.205 312 K C 2.471 179.039 176.600 -0.052 0.000 1.049 312 K CA 1.109 57.356 56.287 -0.067 0.000 0.939 312 K CB -0.386 32.097 32.500 -0.027 0.000 0.717 312 K HN 0.423 nan 8.250 nan 0.000 0.438 313 A N 1.139 123.934 122.820 -0.041 0.000 1.969 313 A HA -0.064 4.264 4.320 0.014 0.000 0.218 313 A C 1.839 179.405 177.584 -0.030 0.000 1.169 313 A CA 1.154 53.174 52.037 -0.028 0.000 0.635 313 A CB -0.346 18.641 19.000 -0.022 0.000 0.810 313 A HN 0.172 nan 8.150 nan 0.000 0.445 314 L N -0.854 120.331 121.223 -0.064 0.000 2.628 314 L HA 0.111 4.459 4.340 0.014 0.000 0.229 314 L C 0.588 177.496 176.870 0.063 0.000 1.137 314 L CA 0.044 54.872 54.840 -0.020 0.000 0.909 314 L CB -0.384 41.550 42.059 -0.209 0.000 1.137 314 L HN 0.503 nan 8.230 nan 0.000 0.470 315 N N 2.024 120.715 118.700 -0.016 0.000 2.688 315 N HA -0.265 4.483 4.740 0.014 0.000 0.258 315 N C -0.142 175.340 175.510 -0.047 0.000 1.016 315 N CA 0.539 53.572 53.050 -0.028 0.000 0.747 315 N CB -0.625 37.867 38.487 0.007 0.000 0.895 315 N HN 0.412 nan 8.380 nan 0.000 0.543 316 Q N 0.174 119.874 119.800 -0.166 0.000 2.891 316 Q HA 0.510 4.858 4.340 0.014 0.000 0.242 316 Q C -2.827 172.854 176.000 -0.532 0.000 0.959 316 Q CA -1.658 53.989 55.803 -0.261 0.000 0.707 316 Q CB 1.346 29.939 28.738 -0.242 0.000 1.283 316 Q HN 0.199 nan 8.270 nan 0.000 0.480 317 P HA 0.037 nan 4.420 nan 0.000 0.268 317 P C -0.951 176.184 177.300 -0.275 0.000 1.205 317 P CA 0.174 63.093 63.100 -0.302 0.000 0.771 317 P CB 0.408 32.038 31.700 -0.117 0.000 0.858 318 W N 4.519 125.808 121.300 -0.017 0.000 2.322 318 W HA 0.274 4.944 4.660 0.016 0.000 0.307 318 W C -1.561 174.896 176.519 -0.104 0.000 1.220 318 W CA -2.000 55.304 57.345 -0.069 0.000 1.210 318 W CB 0.136 29.537 29.460 -0.098 0.000 1.223 318 W HN 0.328 nan 8.180 nan 0.000 0.511 319 P HA -0.064 nan 4.420 nan 0.000 0.272 319 P C 0.418 177.686 177.300 -0.053 0.000 1.240 319 P CA -0.002 63.113 63.100 0.025 0.000 0.791 319 P CB 1.133 32.872 31.700 0.065 0.000 0.978 320 Q N 1.660 121.449 119.800 -0.017 0.000 2.096 320 Q HA -0.212 4.136 4.340 0.014 0.000 0.204 320 Q C 2.344 178.304 176.000 -0.067 0.000 0.982 320 Q CA 1.968 57.755 55.803 -0.027 0.000 0.850 320 Q CB -0.574 28.166 28.738 0.003 0.000 0.901 320 Q HN 0.379 nan 8.270 nan 0.000 0.422 321 R N -0.721 119.748 120.500 -0.053 0.000 2.127 321 R HA -0.138 4.211 4.340 0.014 0.000 0.238 321 R C 2.305 178.470 176.300 -0.225 0.000 1.134 321 R CA 1.606 57.689 56.100 -0.028 0.000 0.975 321 R CB -0.277 30.123 30.300 0.168 0.000 0.865 321 R HN 0.495 nan 8.270 nan 0.000 0.447 322 M N 0.410 119.590 119.600 -0.699 0.000 2.086 322 M HA -0.229 4.260 4.480 0.014 0.000 0.261 322 M C 1.972 178.032 176.300 -0.400 0.000 1.067 322 M CA 1.791 56.509 55.300 -0.970 0.000 1.116 322 M CB 0.036 31.851 32.600 -1.308 0.000 1.348 322 M HN 0.225 nan 8.290 nan 0.000 0.407 323 Q N -0.219 119.427 119.800 -0.257 0.000 2.050 323 Q HA -0.257 4.091 4.340 0.014 0.000 0.202 323 Q C 2.006 177.950 176.000 -0.092 0.000 0.980 323 Q CA 2.056 57.776 55.803 -0.139 0.000 0.840 323 Q CB -0.352 28.348 28.738 -0.064 0.000 0.898 323 Q HN 0.642 nan 8.270 nan 0.000 0.424 324 E N 0.033 120.191 120.200 -0.070 0.000 2.077 324 E HA -0.172 4.187 4.350 0.014 0.000 0.193 324 E C 1.749 178.341 176.600 -0.014 0.000 0.989 324 E CA 1.499 57.885 56.400 -0.023 0.000 0.800 324 E CB 0.162 29.862 29.700 -0.000 0.000 0.746 324 E HN 0.280 nan 8.360 nan 0.000 0.452 325 T N 1.765 116.304 114.554 -0.025 0.000 2.746 325 T HA -0.115 4.243 4.350 0.014 0.000 0.267 325 T C 1.868 176.544 174.700 -0.040 0.000 1.039 325 T CA 0.922 63.024 62.100 0.003 0.000 1.142 325 T CB -0.131 68.780 68.868 0.072 0.000 0.866 325 T HN 0.174 nan 8.240 nan 0.000 0.444 326 L N 0.991 122.168 121.223 -0.076 0.000 2.131 326 L HA -0.112 4.237 4.340 0.014 0.000 0.210 326 L C 2.872 179.718 176.870 -0.039 0.000 1.092 326 L CA 1.178 55.967 54.840 -0.085 0.000 0.759 326 L CB -0.671 41.315 42.059 -0.123 0.000 0.903 326 L HN 0.291 nan 8.230 nan 0.000 0.435 327 Q N 0.319 120.121 119.800 0.003 0.000 2.226 327 Q HA -0.173 4.175 4.340 0.014 0.000 0.204 327 Q C 1.947 177.963 176.000 0.026 0.000 0.975 327 Q CA 1.309 57.172 55.803 0.100 0.000 0.866 327 Q CB -0.008 28.785 28.738 0.091 0.000 0.915 327 Q HN 0.546 nan 8.270 nan 0.000 0.440 328 K N 0.218 120.611 120.400 -0.012 0.000 2.334 328 K HA 0.126 4.455 4.320 0.014 0.000 0.195 328 K C 1.903 178.490 176.600 -0.023 0.000 1.045 328 K CA 0.288 56.578 56.287 0.005 0.000 1.004 328 K CB 0.422 32.950 32.500 0.048 0.000 0.837 328 K HN 0.229 nan 8.250 nan 0.000 0.510 329 I N -1.783 118.668 120.570 -0.199 0.000 3.956 329 I HA 0.231 4.409 4.170 0.014 0.000 0.333 329 I C -0.305 175.611 176.117 -0.335 0.000 1.302 329 I CA -0.178 60.767 61.300 -0.592 0.000 1.122 329 I CB 0.306 37.880 38.000 -0.711 0.000 1.013 329 I HN -0.166 nan 8.210 nan 0.000 0.405 330 L N 3.074 124.118 121.223 -0.298 0.000 2.386 330 L HA 0.623 4.972 4.340 0.014 0.000 0.271 330 L C -2.539 173.646 176.870 -1.142 0.000 0.993 330 L CA -2.045 52.464 54.840 -0.552 0.000 0.819 330 L CB 2.157 44.051 42.059 -0.276 0.000 1.294 330 L HN -0.142 nan 8.230 nan 0.000 0.414 331 P HA 0.129 nan 4.420 nan 0.000 0.275 331 P C -0.450 176.366 177.300 -0.807 0.000 1.228 331 P CA -0.048 61.984 63.100 -1.780 0.000 0.786 331 P CB 0.744 31.683 31.700 -1.268 0.000 0.927 332 H N 0.282 119.007 119.070 -0.575 0.000 2.622 332 H HA 0.185 4.749 4.556 0.015 0.000 0.269 332 H C 0.450 175.646 175.328 -0.220 0.000 0.977 332 H CA -0.268 55.593 56.048 -0.311 0.000 1.179 332 H CB 0.451 30.078 29.762 -0.225 0.000 1.458 332 H HN 0.192 nan 8.280 nan 0.000 0.531 333 R N 1.183 121.602 120.500 -0.135 0.000 2.242 333 R HA 0.080 4.428 4.340 0.014 0.000 0.334 333 R C 1.040 177.290 176.300 -0.083 0.000 1.071 333 R CA -0.083 55.967 56.100 -0.083 0.000 0.922 333 R CB 0.996 31.257 30.300 -0.066 0.000 1.023 333 R HN 0.295 nan 8.270 nan 0.000 0.458 334 G N 2.221 110.990 108.800 -0.052 0.000 2.448 334 G HA2 -0.277 3.691 3.960 0.014 0.000 0.219 334 G HA3 -0.277 3.691 3.960 0.014 0.000 0.219 334 G C 1.324 176.212 174.900 -0.021 0.000 1.127 334 G CA 0.714 45.791 45.100 -0.039 0.000 0.766 334 G HN 0.654 nan 8.290 nan 0.000 0.552 335 A N 0.209 123.019 122.820 -0.017 0.000 2.121 335 A HA 0.218 4.546 4.320 0.014 0.000 0.218 335 A C 2.159 179.758 177.584 0.025 0.000 1.154 335 A CA 0.745 52.781 52.037 -0.002 0.000 0.679 335 A CB -0.183 18.816 19.000 -0.001 0.000 0.795 335 A HN 0.388 nan 8.150 nan 0.000 0.458 336 L N -1.250 119.985 121.223 0.020 0.000 2.585 336 L HA 0.137 4.486 4.340 0.014 0.000 0.226 336 L C 1.949 178.888 176.870 0.116 0.000 1.113 336 L CA -0.049 54.829 54.840 0.063 0.000 0.876 336 L CB -0.208 41.870 42.059 0.033 0.000 1.072 336 L HN 0.305 nan 8.230 nan 0.000 0.468 337 L N -0.290 120.991 121.223 0.095 0.000 2.046 337 L HA -0.180 4.169 4.340 0.014 0.000 0.208 337 L C 2.602 179.703 176.870 0.384 0.000 1.077 337 L CA 1.519 56.475 54.840 0.192 0.000 0.747 337 L CB -0.742 41.442 42.059 0.210 0.000 0.896 337 L HN 0.199 nan 8.230 nan 0.000 0.432 338 T N -0.426 114.308 114.554 0.301 0.000 2.684 338 T HA -0.178 4.181 4.350 0.014 0.000 0.267 338 T C 1.682 176.597 174.700 0.358 0.000 1.036 338 T CA 1.733 64.039 62.100 0.345 0.000 1.148 338 T CB -0.269 68.729 68.868 0.218 0.000 0.863 338 T HN 0.276 nan 8.240 nan 0.000 0.436 339 N N 0.464 119.337 118.700 0.288 0.000 2.244 339 N HA 0.028 4.777 4.740 0.014 0.000 0.183 339 N C 1.386 177.075 175.510 0.298 0.000 1.016 339 N CA 0.472 53.687 53.050 0.274 0.000 0.866 339 N CB -0.495 38.130 38.487 0.230 0.000 0.980 339 N HN 0.332 nan 8.380 nan 0.000 0.430 340 F N 0.452 120.486 119.950 0.139 0.000 2.102 340 F HA -0.160 4.373 4.527 0.010 0.000 0.298 340 F C 1.646 177.487 175.800 0.069 0.000 1.105 340 F CA 1.300 59.346 58.000 0.078 0.000 1.239 340 F CB -0.429 38.548 39.000 -0.038 0.000 0.991 340 F HN -0.004 nan 8.300 nan 0.000 0.474 341 Y N -0.063 120.377 120.300 0.233 0.000 2.293 341 Y HA -0.213 4.346 4.550 0.015 0.000 0.291 341 Y C 2.604 178.579 175.900 0.126 0.000 1.137 341 Y CA 1.606 59.801 58.100 0.159 0.000 1.202 341 Y CB -0.993 37.616 38.460 0.249 0.000 0.990 341 Y HN 0.150 nan 8.280 nan 0.000 0.537 342 Q N 0.427 120.382 119.800 0.259 0.000 2.050 342 Q HA -0.141 4.207 4.340 0.014 0.000 0.202 342 Q C 2.400 178.447 176.000 0.078 0.000 0.980 342 Q CA 1.841 57.707 55.803 0.105 0.000 0.840 342 Q CB -0.546 28.290 28.738 0.164 0.000 0.898 342 Q HN 0.390 nan 8.270 nan 0.000 0.424 343 A N 0.151 123.077 122.820 0.176 0.000 1.940 343 A HA -0.260 4.068 4.320 0.014 0.000 0.219 343 A C 2.148 179.805 177.584 0.121 0.000 1.176 343 A CA 1.826 53.984 52.037 0.202 0.000 0.631 343 A CB -1.151 17.912 19.000 0.105 0.000 0.814 343 A HN 0.724 nan 8.150 nan 0.000 0.446 344 H N -0.595 118.420 119.070 -0.091 0.000 2.321 344 H HA -0.167 4.397 4.556 0.013 0.000 0.300 344 H C 1.805 177.181 175.328 0.080 0.000 1.087 344 H CA 1.997 58.012 56.048 -0.056 0.000 1.319 344 H CB -0.197 29.487 29.762 -0.130 0.000 1.379 344 H HN 0.439 nan 8.280 nan 0.000 0.501 345 D N -0.128 120.271 120.400 -0.002 0.000 2.144 345 D HA -0.160 4.489 4.640 0.014 0.000 0.199 345 D C 1.980 178.305 176.300 0.041 0.000 0.984 345 D CA 0.973 54.946 54.000 -0.045 0.000 0.834 345 D CB -0.381 40.377 40.800 -0.071 0.000 0.955 345 D HN 0.347 nan 8.370 nan 0.000 0.465 346 Y N 0.162 120.516 120.300 0.091 0.000 2.181 346 Y HA -0.081 4.478 4.550 0.015 0.000 0.288 346 Y C 2.177 178.179 175.900 0.170 0.000 1.146 346 Y CA 0.692 58.843 58.100 0.085 0.000 1.164 346 Y CB -0.830 37.653 38.460 0.038 0.000 0.982 346 Y HN 0.041 nan 8.280 nan 0.000 0.515 347 L N -0.162 121.241 121.223 0.300 0.000 2.046 347 L HA -0.195 4.153 4.340 0.014 0.000 0.208 347 L C 1.976 179.139 176.870 0.489 0.000 1.077 347 L CA 1.653 56.704 54.840 0.352 0.000 0.747 347 L CB -0.809 41.376 42.059 0.209 0.000 0.896 347 L HN 0.197 nan 8.230 nan 0.000 0.432 348 L N -1.195 120.185 121.223 0.261 0.000 2.079 348 L HA -0.253 4.096 4.340 0.014 0.000 0.210 348 L C 2.519 179.563 176.870 0.288 0.000 1.081 348 L CA 1.352 56.319 54.840 0.212 0.000 0.752 348 L CB -0.866 41.128 42.059 -0.109 0.000 0.896 348 L HN 0.376 nan 8.230 nan 0.000 0.433 349 H N -0.390 118.787 119.070 0.178 0.000 2.357 349 H HA -0.058 4.507 4.556 0.015 0.000 0.301 349 H C 1.911 177.183 175.328 -0.092 0.000 1.082 349 H CA 1.393 57.466 56.048 0.042 0.000 1.342 349 H CB -0.295 29.463 29.762 -0.007 0.000 1.389 349 H HN 0.413 nan 8.280 nan 0.000 0.511 350 G N 0.303 109.188 108.800 0.142 0.000 2.253 350 G HA2 -0.312 3.656 3.960 0.014 0.000 0.251 350 G HA3 -0.312 3.656 3.960 0.014 0.000 0.251 350 G C 0.244 174.874 174.900 -0.450 0.000 0.998 350 G CA 0.419 45.350 45.100 -0.281 0.000 0.621 350 G HN 0.640 nan 8.290 nan 0.000 0.524 351 D N 1.251 121.317 120.400 -0.556 0.000 2.360 351 D HA 0.271 4.919 4.640 0.014 0.000 0.242 351 D C 1.304 177.529 176.300 -0.126 0.000 1.184 351 D CA 0.280 54.033 54.000 -0.412 0.000 0.930 351 D CB 0.600 41.130 40.800 -0.450 0.000 1.161 351 D HN 0.269 nan 8.370 nan 0.000 0.447 352 D N 1.435 121.818 120.400 -0.028 0.000 2.104 352 D HA -0.270 4.378 4.640 0.014 0.000 0.194 352 D C 1.409 177.713 176.300 0.008 0.000 0.994 352 D CA 1.442 55.467 54.000 0.041 0.000 0.830 352 D CB -0.314 40.596 40.800 0.184 0.000 0.959 352 D HN 0.454 nan 8.370 nan 0.000 0.452 353 K N 0.261 120.647 120.400 -0.024 0.000 2.097 353 K HA -0.014 4.314 4.320 0.014 0.000 0.206 353 K C 2.468 178.984 176.600 -0.141 0.000 1.049 353 K CA 1.199 57.444 56.287 -0.069 0.000 0.933 353 K CB -0.060 32.401 32.500 -0.064 0.000 0.717 353 K HN 0.070 nan 8.250 nan 0.000 0.442 354 S N 1.573 117.206 115.700 -0.112 0.000 2.368 354 S HA -0.056 4.422 4.470 0.014 0.000 0.224 354 S C 1.947 176.484 174.600 -0.106 0.000 1.029 354 S CA 0.966 59.095 58.200 -0.117 0.000 0.988 354 S CB -0.187 63.082 63.200 0.115 0.000 0.838 354 S HN 0.202 nan 8.310 nan 0.000 0.462 355 L N 1.642 122.855 121.223 -0.016 0.000 2.093 355 L HA -0.109 4.240 4.340 0.014 0.000 0.208 355 L C 2.088 178.951 176.870 -0.012 0.000 1.085 355 L CA 0.847 55.706 54.840 0.032 0.000 0.755 355 L CB -0.827 41.269 42.059 0.062 0.000 0.904 355 L HN 0.268 nan 8.230 nan 0.000 0.435 356 N N 0.272 118.944 118.700 -0.047 0.000 2.120 356 N HA -0.199 4.550 4.740 0.014 0.000 0.188 356 N C 1.946 177.393 175.510 -0.105 0.000 1.024 356 N CA 1.069 54.086 53.050 -0.055 0.000 0.852 356 N CB -0.326 38.125 38.487 -0.060 0.000 1.003 356 N HN 0.133 nan 8.380 nan 0.000 0.424 357 R N 1.317 121.680 120.500 -0.229 0.000 2.075 357 R HA 0.118 4.467 4.340 0.014 0.000 0.232 357 R C 1.937 178.124 176.300 -0.189 0.000 1.126 357 R CA 1.452 57.355 56.100 -0.327 0.000 0.963 357 R CB -1.032 28.797 30.300 -0.784 0.000 0.858 357 R HN 0.198 nan 8.270 nan 0.000 0.435 358 A N -0.577 122.170 122.820 -0.122 0.000 1.892 358 A HA -0.217 4.111 4.320 0.014 0.000 0.218 358 A C 2.333 179.954 177.584 0.061 0.000 1.188 358 A CA 2.266 54.352 52.037 0.082 0.000 0.631 358 A CB -1.251 17.839 19.000 0.150 0.000 0.822 358 A HN 0.476 nan 8.150 nan 0.000 0.447 359 S N -0.565 115.153 115.700 0.030 0.000 2.370 359 S HA -0.218 4.261 4.470 0.014 0.000 0.226 359 S C 1.896 176.514 174.600 0.030 0.000 1.033 359 S CA 1.805 60.024 58.200 0.031 0.000 1.011 359 S CB -0.399 62.815 63.200 0.023 0.000 0.852 359 S HN 0.673 nan 8.310 nan 0.000 0.457 360 E N 0.505 120.714 120.200 0.014 0.000 2.072 360 E HA -0.079 4.280 4.350 0.014 0.000 0.191 360 E C 2.179 178.811 176.600 0.053 0.000 0.985 360 E CA 1.264 57.677 56.400 0.022 0.000 0.801 360 E CB -0.265 29.435 29.700 0.000 0.000 0.750 360 E HN 0.472 nan 8.360 nan 0.000 0.452 361 L N 0.623 121.891 121.223 0.074 0.000 2.046 361 L HA -0.194 4.155 4.340 0.014 0.000 0.208 361 L C 2.416 179.368 176.870 0.137 0.000 1.077 361 L CA 0.908 55.821 54.840 0.123 0.000 0.747 361 L CB -0.265 41.897 42.059 0.172 0.000 0.896 361 L HN 0.165 nan 8.230 nan 0.000 0.432 362 L N -0.870 120.427 121.223 0.123 0.000 2.156 362 L HA -0.077 4.271 4.340 0.014 0.000 0.208 362 L C 2.642 179.569 176.870 0.094 0.000 1.095 362 L CA 1.090 56.009 54.840 0.131 0.000 0.770 362 L CB -0.990 41.128 42.059 0.098 0.000 0.914 362 L HN 0.288 nan 8.230 nan 0.000 0.439 363 G N -0.210 108.630 108.800 0.066 0.000 2.422 363 G HA2 -0.235 3.734 3.960 0.014 0.000 0.218 363 G HA3 -0.235 3.734 3.960 0.014 0.000 0.218 363 G C 1.425 176.361 174.900 0.059 0.000 1.146 363 G CA 0.593 45.721 45.100 0.048 0.000 0.769 363 G HN 0.416 nan 8.290 nan 0.000 0.547 364 E N -0.031 120.213 120.200 0.074 0.000 2.106 364 E HA -0.020 4.338 4.350 0.014 0.000 0.192 364 E C 2.475 179.133 176.600 0.097 0.000 0.984 364 E CA 0.434 56.881 56.400 0.078 0.000 0.806 364 E CB -0.116 29.634 29.700 0.083 0.000 0.750 364 E HN 0.476 nan 8.360 nan 0.000 0.458 365 I N 0.715 121.364 120.570 0.132 0.000 2.179 365 I HA -0.271 3.907 4.170 0.014 0.000 0.242 365 I C 2.332 178.536 176.117 0.145 0.000 1.088 365 I CA 0.841 62.243 61.300 0.170 0.000 1.357 365 I CB -0.215 37.948 38.000 0.273 0.000 1.051 365 I HN -0.011 nan 8.210 nan 0.000 0.409 366 V N 0.362 120.339 119.914 0.105 0.000 2.332 366 V HA -0.349 3.779 4.120 0.014 0.000 0.248 366 V C 2.459 178.588 176.094 0.058 0.000 1.055 366 V CA 2.133 64.471 62.300 0.065 0.000 1.038 366 V CB -0.699 31.138 31.823 0.024 0.000 0.651 366 V HN 0.525 nan 8.190 nan 0.000 0.450 367 Q N -0.423 119.410 119.800 0.055 0.000 2.079 367 Q HA -0.171 4.178 4.340 0.014 0.000 0.200 367 Q C 2.354 178.383 176.000 0.049 0.000 0.974 367 Q CA 1.910 57.740 55.803 0.044 0.000 0.840 367 Q CB -0.056 28.705 28.738 0.039 0.000 0.898 367 Q HN 0.617 nan 8.270 nan 0.000 0.430 368 S N -0.353 115.384 115.700 0.062 0.000 2.428 368 S HA -0.010 4.469 4.470 0.014 0.000 0.230 368 S C 0.769 175.404 174.600 0.059 0.000 1.014 368 S CA 0.656 58.891 58.200 0.057 0.000 0.957 368 S CB 0.240 63.478 63.200 0.064 0.000 0.784 368 S HN 0.152 nan 8.310 nan 0.000 0.499 369 S N 0.756 116.505 115.700 0.082 0.000 2.317 369 S HA 0.379 4.858 4.470 0.014 0.000 0.144 369 S C -2.546 172.119 174.600 0.109 0.000 1.660 369 S CA -1.253 57.004 58.200 0.095 0.000 1.273 369 S CB 0.561 63.837 63.200 0.127 0.000 1.330 369 S HN -0.011 nan 8.310 nan 0.000 0.395 370 P HA -0.105 nan 4.420 nan 0.000 0.222 370 P C 1.502 178.838 177.300 0.060 0.000 1.147 370 P CA 0.665 63.797 63.100 0.053 0.000 0.790 370 P CB 0.141 31.862 31.700 0.035 0.000 0.780 371 E N -0.581 119.665 120.200 0.077 0.000 2.358 371 E HA -0.149 4.210 4.350 0.014 0.000 0.195 371 E C 0.389 177.072 176.600 0.139 0.000 1.010 371 E CA 0.403 56.852 56.400 0.082 0.000 0.856 371 E CB -0.851 28.889 29.700 0.068 0.000 0.795 371 E HN 0.198 nan 8.360 nan 0.000 0.504 372 F N 3.780 123.708 119.950 -0.037 0.000 2.652 372 F HA 0.234 4.767 4.527 0.010 0.000 0.352 372 F C 0.700 176.496 175.800 -0.007 0.000 1.259 372 F CA -0.449 57.515 58.000 -0.059 0.000 1.249 372 F CB -0.259 38.680 39.000 -0.102 0.000 1.628 372 F HN -0.223 nan 8.300 nan 0.000 0.654 373 T N 2.522 117.059 114.554 -0.028 0.000 2.803 373 T HA -0.285 4.074 4.350 0.014 0.000 0.269 373 T C 1.662 176.214 174.700 -0.247 0.000 1.052 373 T CA 1.794 63.830 62.100 -0.107 0.000 1.136 373 T CB -0.597 68.251 68.868 -0.034 0.000 0.864 373 T HN 0.667 nan 8.240 nan 0.000 0.467 374 Y N 2.233 122.252 120.300 -0.468 0.000 2.151 374 Y HA -0.187 4.371 4.550 0.013 0.000 0.284 374 Y C 2.541 178.107 175.900 -0.558 0.000 1.166 374 Y CA 1.162 58.965 58.100 -0.494 0.000 1.163 374 Y CB -0.653 37.539 38.460 -0.446 0.000 0.974 374 Y HN 0.209 nan 8.280 nan 0.000 0.511 375 A N 0.415 122.706 122.820 -0.881 0.000 1.933 375 A HA -0.221 4.107 4.320 0.014 0.000 0.218 375 A C 2.372 179.794 177.584 -0.270 0.000 1.175 375 A CA 1.771 53.544 52.037 -0.439 0.000 0.628 375 A CB -0.827 17.989 19.000 -0.306 0.000 0.814 375 A HN 0.575 nan 8.150 nan 0.000 0.444 376 R N -0.404 119.937 120.500 -0.264 0.000 2.081 376 R HA -0.089 4.260 4.340 0.014 0.000 0.235 376 R C 2.289 178.470 176.300 -0.199 0.000 1.131 376 R CA 1.426 57.424 56.100 -0.169 0.000 0.960 376 R CB -0.392 29.831 30.300 -0.128 0.000 0.856 376 R HN 0.433 nan 8.270 nan 0.000 0.436 377 A N 0.823 123.469 122.820 -0.290 0.000 1.902 377 A HA -0.200 4.128 4.320 0.014 0.000 0.217 377 A C 2.026 179.411 177.584 -0.332 0.000 1.181 377 A CA 1.574 53.427 52.037 -0.306 0.000 0.623 377 A CB -0.559 18.225 19.000 -0.359 0.000 0.818 377 A HN 0.574 nan 8.150 nan 0.000 0.443 378 E N -0.214 119.707 120.200 -0.465 0.000 2.077 378 E HA -0.237 4.121 4.350 0.014 0.000 0.193 378 E C 2.068 178.587 176.600 -0.133 0.000 0.989 378 E CA 1.467 57.675 56.400 -0.320 0.000 0.800 378 E CB -0.120 29.416 29.700 -0.273 0.000 0.746 378 E HN 0.623 nan 8.360 nan 0.000 0.452 379 K N 0.126 120.459 120.400 -0.111 0.000 2.057 379 K HA -0.154 4.174 4.320 0.014 0.000 0.207 379 K C 1.993 178.568 176.600 -0.041 0.000 1.049 379 K CA 1.236 57.496 56.287 -0.044 0.000 0.931 379 K CB -0.169 32.312 32.500 -0.031 0.000 0.714 379 K HN 0.141 nan 8.250 nan 0.000 0.440 380 A N 1.203 123.979 122.820 -0.073 0.000 1.902 380 A HA -0.149 4.180 4.320 0.014 0.000 0.217 380 A C 2.053 179.616 177.584 -0.035 0.000 1.181 380 A CA 1.420 53.423 52.037 -0.057 0.000 0.623 380 A CB -0.663 18.288 19.000 -0.081 0.000 0.818 380 A HN 0.402 nan 8.150 nan 0.000 0.443 381 L N -0.035 121.156 121.223 -0.053 0.000 1.989 381 L HA -0.131 4.218 4.340 0.014 0.000 0.211 381 L C 2.381 179.279 176.870 0.047 0.000 1.071 381 L CA 2.087 56.918 54.840 -0.016 0.000 0.749 381 L CB -0.628 41.402 42.059 -0.048 0.000 0.890 381 L HN 0.143 nan 8.230 nan 0.000 0.431 382 V N 0.068 120.011 119.914 0.049 0.000 2.332 382 V HA -0.303 3.825 4.120 0.014 0.000 0.248 382 V C 2.242 178.389 176.094 0.088 0.000 1.055 382 V CA 2.079 64.437 62.300 0.097 0.000 1.038 382 V CB -0.794 31.079 31.823 0.084 0.000 0.651 382 V HN 0.505 nan 8.190 nan 0.000 0.450 383 D N -0.643 119.791 120.400 0.057 0.000 2.183 383 D HA -0.080 4.569 4.640 0.014 0.000 0.203 383 D C 2.030 178.384 176.300 0.090 0.000 0.969 383 D CA 0.833 54.870 54.000 0.062 0.000 0.842 383 D CB -0.115 40.704 40.800 0.032 0.000 0.957 383 D HN 0.324 nan 8.370 nan 0.000 0.484 384 I N 0.848 121.465 120.570 0.079 0.000 2.353 384 I HA -0.176 4.003 4.170 0.014 0.000 0.248 384 I C 1.880 178.088 176.117 0.151 0.000 1.119 384 I CA 0.685 62.052 61.300 0.113 0.000 1.417 384 I CB -0.070 37.972 38.000 0.069 0.000 1.078 384 I HN -0.169 nan 8.210 nan 0.000 0.421 385 V N 1.550 121.543 119.914 0.133 0.000 2.343 385 V HA -0.259 3.869 4.120 0.014 0.000 0.247 385 V C 2.606 178.751 176.094 0.084 0.000 1.051 385 V CA 1.721 64.098 62.300 0.129 0.000 1.036 385 V CB -0.862 31.081 31.823 0.199 0.000 0.654 385 V HN 0.394 nan 8.190 nan 0.000 0.451 386 R N -0.533 120.027 120.500 0.099 0.000 2.117 386 R HA -0.244 4.105 4.340 0.014 0.000 0.243 386 R C 2.349 178.714 176.300 0.108 0.000 1.143 386 R CA 2.051 58.208 56.100 0.096 0.000 0.968 386 R CB -0.572 29.791 30.300 0.106 0.000 0.863 386 R HN 0.717 nan 8.270 nan 0.000 0.444 387 H N 0.546 119.645 119.070 0.047 0.000 2.387 387 H HA -0.079 4.486 4.556 0.014 0.000 0.299 387 H C 2.052 177.395 175.328 0.026 0.000 1.090 387 H CA 1.943 58.017 56.048 0.044 0.000 1.332 387 H CB -0.091 29.693 29.762 0.037 0.000 1.386 387 H HN 0.181 nan 8.280 nan 0.000 0.516 388 S N -0.411 115.212 115.700 -0.128 0.000 2.399 388 S HA -0.201 4.277 4.470 0.014 0.000 0.231 388 S C 1.969 176.450 174.600 -0.199 0.000 1.022 388 S CA 1.297 59.391 58.200 -0.176 0.000 0.983 388 S CB -0.203 62.980 63.200 -0.029 0.000 0.803 388 S HN 0.675 nan 8.310 nan 0.000 0.480 389 Q N 0.166 119.851 119.800 -0.191 0.000 2.137 389 Q HA 0.095 4.444 4.340 0.014 0.000 0.198 389 Q C 0.054 175.670 176.000 -0.639 0.000 0.960 389 Q CA 0.854 56.438 55.803 -0.364 0.000 0.847 389 Q CB 0.098 28.654 28.738 -0.304 0.000 0.915 389 Q HN 0.674 nan 8.270 nan 0.000 0.448 390 H N -0.421 118.612 119.070 -0.061 0.000 2.974 390 H HA 0.301 4.866 4.556 0.015 0.000 0.285 390 H C -2.550 172.756 175.328 -0.036 0.000 1.227 390 H CA -2.148 53.876 56.048 -0.039 0.000 1.569 390 H CB 1.019 30.776 29.762 -0.008 0.000 1.648 390 H HN 0.022 nan 8.280 nan 0.000 0.521 391 P HA -0.016 nan 4.420 nan 0.000 0.264 391 P C 0.558 177.986 177.300 0.212 0.000 1.183 391 P CA 0.125 63.207 63.100 -0.029 0.000 0.763 391 P CB 0.975 32.643 31.700 -0.053 0.000 0.807 392 L N 2.515 124.012 121.223 0.456 0.000 2.464 392 L HA 0.175 4.524 4.340 0.014 0.000 0.264 392 L C 1.139 178.094 176.870 0.140 0.000 1.199 392 L CA -0.496 54.477 54.840 0.222 0.000 0.818 392 L CB 0.066 42.198 42.059 0.122 0.000 1.102 392 L HN 0.450 nan 8.230 nan 0.000 0.473 393 D N -0.786 119.659 120.400 0.074 0.000 2.398 393 D HA -0.026 4.622 4.640 0.014 0.000 0.247 393 D C 0.803 177.120 176.300 0.028 0.000 1.227 393 D CA -0.474 53.556 54.000 0.050 0.000 0.980 393 D CB 0.558 41.377 40.800 0.032 0.000 1.106 393 D HN 0.617 nan 8.370 nan 0.000 0.493 394 E N -0.316 119.897 120.200 0.021 0.000 2.070 394 E HA -0.335 4.024 4.350 0.014 0.000 0.197 394 E C 1.697 178.292 176.600 -0.009 0.000 1.004 394 E CA 1.392 57.795 56.400 0.006 0.000 0.805 394 E CB 0.047 29.752 29.700 0.008 0.000 0.744 394 E HN 0.514 nan 8.360 nan 0.000 0.451 395 K N 0.078 120.476 120.400 -0.005 0.000 2.002 395 K HA -0.213 4.115 4.320 0.014 0.000 0.209 395 K C 2.317 178.906 176.600 -0.018 0.000 1.048 395 K CA 1.840 58.121 56.287 -0.009 0.000 0.930 395 K CB -0.027 32.471 32.500 -0.004 0.000 0.714 395 K HN 0.158 nan 8.250 nan 0.000 0.438 396 Q N 0.321 120.113 119.800 -0.014 0.000 2.135 396 Q HA -0.191 4.157 4.340 0.014 0.000 0.204 396 Q C 2.112 178.081 176.000 -0.052 0.000 0.981 396 Q CA 1.297 57.088 55.803 -0.020 0.000 0.856 396 Q CB -0.122 28.616 28.738 -0.001 0.000 0.902 396 Q HN 0.234 nan 8.270 nan 0.000 0.425 397 L N 0.488 121.666 121.223 -0.076 0.000 2.056 397 L HA -0.058 4.290 4.340 0.014 0.000 0.207 397 L C 2.129 178.933 176.870 -0.111 0.000 1.078 397 L CA 1.933 56.679 54.840 -0.156 0.000 0.749 397 L CB -0.775 41.168 42.059 -0.193 0.000 0.901 397 L HN 0.113 nan 8.230 nan 0.000 0.433 398 A N -0.645 122.135 122.820 -0.067 0.000 1.972 398 A HA -0.053 4.275 4.320 0.014 0.000 0.219 398 A C 2.423 179.979 177.584 -0.046 0.000 1.169 398 A CA 1.603 53.610 52.037 -0.049 0.000 0.635 398 A CB -0.986 17.995 19.000 -0.032 0.000 0.810 398 A HN 0.544 nan 8.150 nan 0.000 0.446 399 A N -0.469 122.326 122.820 -0.043 0.000 1.898 399 A HA 0.020 4.349 4.320 0.014 0.000 0.216 399 A C 2.093 179.651 177.584 -0.044 0.000 1.181 399 A CA 1.623 53.639 52.037 -0.036 0.000 0.620 399 A CB -0.604 18.379 19.000 -0.028 0.000 0.819 399 A HN 0.637 nan 8.150 nan 0.000 0.442 400 L N 0.527 121.716 121.223 -0.058 0.000 2.046 400 L HA -0.163 4.186 4.340 0.014 0.000 0.208 400 L C 1.804 178.635 176.870 -0.065 0.000 1.077 400 L CA 2.170 56.972 54.840 -0.063 0.000 0.747 400 L CB -0.871 41.137 42.059 -0.086 0.000 0.896 400 L HN 0.328 nan 8.230 nan 0.000 0.432 401 N N -1.139 117.518 118.700 -0.072 0.000 2.188 401 N HA -0.133 4.615 4.740 0.014 0.000 0.184 401 N C 1.718 177.199 175.510 -0.049 0.000 1.018 401 N CA 1.688 54.701 53.050 -0.061 0.000 0.858 401 N CB -0.305 38.145 38.487 -0.061 0.000 0.989 401 N HN 0.403 nan 8.380 nan 0.000 0.426 402 T N 0.743 115.271 114.554 -0.044 0.000 2.777 402 T HA -0.137 4.222 4.350 0.014 0.000 0.266 402 T C 1.775 176.451 174.700 -0.039 0.000 1.040 402 T CA 1.252 63.330 62.100 -0.037 0.000 1.141 402 T CB -0.072 68.777 68.868 -0.031 0.000 0.868 402 T HN 0.293 nan 8.240 nan 0.000 0.444 403 E N 1.154 121.329 120.200 -0.042 0.000 2.051 403 E HA -0.086 4.273 4.350 0.014 0.000 0.192 403 E C 1.976 178.544 176.600 -0.054 0.000 0.991 403 E CA 1.226 57.599 56.400 -0.045 0.000 0.799 403 E CB -0.547 29.127 29.700 -0.043 0.000 0.748 403 E HN 0.528 nan 8.360 nan 0.000 0.449 404 I N 0.925 121.461 120.570 -0.056 0.000 2.163 404 I HA -0.279 3.899 4.170 0.014 0.000 0.243 404 I C 1.823 177.901 176.117 -0.066 0.000 1.085 404 I CA 1.531 62.792 61.300 -0.064 0.000 1.347 404 I CB -0.399 37.565 38.000 -0.059 0.000 1.044 404 I HN 0.153 nan 8.210 nan 0.000 0.408 405 D N 0.835 121.202 120.400 -0.055 0.000 2.123 405 D HA -0.167 4.482 4.640 0.014 0.000 0.196 405 D C 1.904 178.174 176.300 -0.051 0.000 0.992 405 D CA 1.180 55.150 54.000 -0.050 0.000 0.833 405 D CB -0.447 40.329 40.800 -0.039 0.000 0.954 405 D HN 0.332 nan 8.370 nan 0.000 0.455 406 N N 0.362 119.033 118.700 -0.048 0.000 2.216 406 N HA -0.035 4.713 4.740 0.014 0.000 0.183 406 N C 2.125 177.602 175.510 -0.054 0.000 1.017 406 N CA 0.315 53.338 53.050 -0.044 0.000 0.861 406 N CB -0.143 38.321 38.487 -0.038 0.000 0.986 406 N HN 0.279 nan 8.380 nan 0.000 0.428 407 I N 0.965 121.495 120.570 -0.067 0.000 2.252 407 I HA -0.196 3.982 4.170 0.014 0.000 0.245 407 I C 2.124 178.185 176.117 -0.093 0.000 1.102 407 I CA 0.840 62.090 61.300 -0.082 0.000 1.385 407 I CB -0.267 37.673 38.000 -0.099 0.000 1.064 407 I HN -0.016 nan 8.210 nan 0.000 0.414 408 V N -1.753 118.100 119.914 -0.103 0.000 2.913 408 V HA -0.130 3.999 4.120 0.014 0.000 0.260 408 V C 2.096 178.124 176.094 -0.111 0.000 1.098 408 V CA 1.872 64.091 62.300 -0.135 0.000 1.121 408 V CB -1.566 30.163 31.823 -0.156 0.000 0.714 408 V HN 0.597 nan 8.190 nan 0.000 0.487 409 T N -2.209 112.300 114.554 -0.075 0.000 3.086 409 T HA 0.339 4.698 4.350 0.014 0.000 0.250 409 T C 0.590 175.267 174.700 -0.039 0.000 1.074 409 T CA -0.220 61.849 62.100 -0.052 0.000 0.988 409 T CB -0.535 68.310 68.868 -0.038 0.000 0.988 409 T HN 0.421 nan 8.240 nan 0.000 0.530 410 L N 2.542 123.740 121.223 -0.043 0.000 2.562 410 L HA 0.196 4.545 4.340 0.014 0.000 0.271 410 L C -1.333 175.527 176.870 -0.017 0.000 1.167 410 L CA -1.630 53.193 54.840 -0.028 0.000 0.917 410 L CB 0.807 42.846 42.059 -0.033 0.000 1.187 410 L HN 0.026 nan 8.230 nan 0.000 0.482 411 P HA -0.210 nan 4.420 nan 0.000 0.216 411 P C 1.253 178.563 177.300 0.016 0.000 1.150 411 P CA 0.988 64.092 63.100 0.006 0.000 0.837 411 P CB 0.077 31.782 31.700 0.009 0.000 0.786 412 E N 0.303 120.513 120.200 0.017 0.000 2.268 412 E HA -0.133 4.226 4.350 0.014 0.000 0.195 412 E C 1.501 178.123 176.600 0.037 0.000 0.995 412 E CA 1.056 57.474 56.400 0.029 0.000 0.836 412 E CB -0.971 28.748 29.700 0.032 0.000 0.763 412 E HN 0.315 nan 8.360 nan 0.000 0.491 413 L N 0.960 122.197 121.223 0.022 0.000 2.592 413 L HA 0.138 4.486 4.340 0.014 0.000 0.227 413 L C 0.397 177.287 176.870 0.033 0.000 1.127 413 L CA -0.451 54.405 54.840 0.028 0.000 0.884 413 L CB -0.330 41.721 42.059 -0.014 0.000 1.065 413 L HN -0.098 nan 8.230 nan 0.000 0.457 414 N N 1.813 120.533 118.700 0.034 0.000 2.407 414 N HA -0.063 4.685 4.740 0.014 0.000 0.250 414 N C 0.506 176.076 175.510 0.100 0.000 1.236 414 N CA 0.511 53.598 53.050 0.062 0.000 0.879 414 N CB 0.114 38.633 38.487 0.052 0.000 1.088 414 N HN 0.129 nan 8.380 nan 0.000 0.450 415 N N -0.450 118.345 118.700 0.159 0.000 2.850 415 N HA -0.197 4.551 4.740 0.014 0.000 0.249 415 N C -1.076 174.527 175.510 0.155 0.000 1.060 415 N CA 0.618 53.759 53.050 0.151 0.000 0.825 415 N CB -1.315 37.233 38.487 0.102 0.000 1.132 415 N HN 0.483 nan 8.380 nan 0.000 0.564 416 L N 0.054 121.383 121.223 0.176 0.000 2.329 416 L HA 0.330 4.678 4.340 0.014 0.000 0.279 416 L C 1.693 178.691 176.870 0.213 0.000 1.014 416 L CA -0.287 54.656 54.840 0.172 0.000 0.814 416 L CB 1.771 43.932 42.059 0.170 0.000 1.257 416 L HN -0.057 nan 8.230 nan 0.000 0.424 417 S N 2.124 117.926 115.700 0.170 0.000 2.383 417 S HA -0.194 4.284 4.470 0.014 0.000 0.229 417 S C 1.757 176.436 174.600 0.132 0.000 1.030 417 S CA 1.499 59.791 58.200 0.152 0.000 1.002 417 S CB -0.205 63.021 63.200 0.043 0.000 0.829 417 S HN 0.604 nan 8.310 nan 0.000 0.467 418 I N 1.559 122.193 120.570 0.107 0.000 2.236 418 I HA -0.184 3.994 4.170 0.014 0.000 0.249 418 I C 1.671 177.743 176.117 -0.074 0.000 1.102 418 I CA 1.295 62.600 61.300 0.008 0.000 1.365 418 I CB -0.243 37.730 38.000 -0.045 0.000 1.051 418 I HN 0.305 nan 8.210 nan 0.000 0.420 419 I N -0.260 120.246 120.570 -0.106 0.000 2.226 419 I HA -0.282 3.896 4.170 0.014 0.000 0.245 419 I C 2.298 178.184 176.117 -0.386 0.000 1.100 419 I CA 1.694 62.822 61.300 -0.286 0.000 1.374 419 I CB -1.637 36.111 38.000 -0.419 0.000 1.057 419 I HN 0.260 nan 8.210 nan 0.000 0.413 420 Y N 0.922 121.186 120.300 -0.059 0.000 2.395 420 Y HA -0.108 4.451 4.550 0.015 0.000 0.293 420 Y C 2.680 178.528 175.900 -0.087 0.000 1.123 420 Y CA 0.712 58.768 58.100 -0.074 0.000 1.227 420 Y CB -0.582 37.826 38.460 -0.087 0.000 1.012 420 Y HN 0.258 nan 8.280 nan 0.000 0.552 421 Q N 0.102 119.910 119.800 0.013 0.000 2.050 421 Q HA -0.174 4.175 4.340 0.014 0.000 0.202 421 Q C 2.227 178.198 176.000 -0.049 0.000 0.980 421 Q CA 1.905 57.681 55.803 -0.045 0.000 0.840 421 Q CB -0.322 28.368 28.738 -0.080 0.000 0.898 421 Q HN 0.509 nan 8.270 nan 0.000 0.424 422 I N 0.809 121.336 120.570 -0.072 0.000 2.127 422 I HA -0.317 3.861 4.170 0.014 0.000 0.241 422 I C 2.197 178.281 176.117 -0.055 0.000 1.075 422 I CA 1.387 62.646 61.300 -0.069 0.000 1.334 422 I CB -0.189 37.749 38.000 -0.103 0.000 1.040 422 I HN 0.120 nan 8.210 nan 0.000 0.405 423 K N 0.723 121.075 120.400 -0.080 0.000 2.063 423 K HA -0.163 4.166 4.320 0.014 0.000 0.208 423 K C 2.245 178.840 176.600 -0.008 0.000 1.048 423 K CA 1.577 57.832 56.287 -0.054 0.000 0.928 423 K CB -0.319 32.136 32.500 -0.075 0.000 0.713 423 K HN 0.339 nan 8.250 nan 0.000 0.442 424 A N 0.802 123.623 122.820 0.001 0.000 1.877 424 A HA -0.123 4.206 4.320 0.014 0.000 0.216 424 A C 2.365 179.964 177.584 0.026 0.000 1.186 424 A CA 1.478 53.520 52.037 0.009 0.000 0.620 424 A CB -0.644 18.346 19.000 -0.016 0.000 0.822 424 A HN 0.079 nan 8.150 nan 0.000 0.443 425 V N -0.401 119.527 119.914 0.024 0.000 2.427 425 V HA -0.179 3.949 4.120 0.014 0.000 0.248 425 V C 2.807 178.941 176.094 0.067 0.000 1.051 425 V CA 2.174 64.508 62.300 0.056 0.000 1.048 425 V CB -0.610 31.252 31.823 0.065 0.000 0.666 425 V HN 0.678 nan 8.190 nan 0.000 0.456 426 S N 0.189 115.913 115.700 0.041 0.000 2.356 426 S HA -0.200 4.279 4.470 0.014 0.000 0.223 426 S C 2.161 176.790 174.600 0.049 0.000 1.032 426 S CA 1.732 59.956 58.200 0.040 0.000 1.005 426 S CB -0.333 62.871 63.200 0.006 0.000 0.867 426 S HN 0.604 nan 8.310 nan 0.000 0.449 427 A N 1.303 124.149 122.820 0.042 0.000 1.902 427 A HA 0.045 4.374 4.320 0.014 0.000 0.217 427 A C 2.257 179.883 177.584 0.070 0.000 1.181 427 A CA 1.458 53.523 52.037 0.048 0.000 0.623 427 A CB -0.822 18.204 19.000 0.042 0.000 0.818 427 A HN 0.578 nan 8.150 nan 0.000 0.443 428 L N -0.709 120.567 121.223 0.090 0.000 2.017 428 L HA -0.178 4.171 4.340 0.014 0.000 0.208 428 L C 2.559 179.510 176.870 0.136 0.000 1.073 428 L CA 1.250 56.169 54.840 0.133 0.000 0.745 428 L CB -0.532 41.629 42.059 0.169 0.000 0.894 428 L HN 0.248 nan 8.230 nan 0.000 0.432 429 V N -0.066 119.926 119.914 0.130 0.000 2.380 429 V HA -0.325 3.804 4.120 0.014 0.000 0.251 429 V C 2.225 178.382 176.094 0.107 0.000 1.063 429 V CA 1.841 64.223 62.300 0.136 0.000 1.055 429 V CB -0.515 31.412 31.823 0.174 0.000 0.657 429 V HN 0.434 nan 8.190 nan 0.000 0.455 430 K N -0.414 120.035 120.400 0.083 0.000 2.459 430 K HA 0.202 4.531 4.320 0.014 0.000 0.193 430 K C 1.416 178.044 176.600 0.047 0.000 1.030 430 K CA 0.646 56.968 56.287 0.059 0.000 1.026 430 K CB 0.100 32.625 32.500 0.043 0.000 0.809 430 K HN 0.568 nan 8.250 nan 0.000 0.504 431 G N 2.294 111.127 108.800 0.054 0.000 2.143 431 G HA2 -0.302 3.666 3.960 0.014 0.000 0.248 431 G HA3 -0.302 3.666 3.960 0.014 0.000 0.248 431 G C -0.348 174.571 174.900 0.033 0.000 0.991 431 G CA 0.077 45.200 45.100 0.037 0.000 0.689 431 G HN 0.279 nan 8.290 nan 0.000 0.522 432 K N 1.221 121.645 120.400 0.041 0.000 2.206 432 K HA 0.368 4.696 4.320 0.014 0.000 0.268 432 K C 1.786 178.412 176.600 0.043 0.000 1.111 432 K CA 0.303 56.611 56.287 0.034 0.000 0.955 432 K CB 0.547 33.066 32.500 0.032 0.000 1.406 432 K HN 0.384 nan 8.250 nan 0.000 0.427 433 T N -1.436 113.140 114.554 0.036 0.000 2.857 433 T HA -0.117 4.242 4.350 0.014 0.000 0.266 433 T C 1.221 175.952 174.700 0.052 0.000 1.048 433 T CA 0.971 63.097 62.100 0.043 0.000 1.139 433 T CB 0.036 68.920 68.868 0.026 0.000 0.874 433 T HN 0.258 nan 8.240 nan 0.000 0.455 434 D N 1.426 121.847 120.400 0.036 0.000 2.117 434 D HA -0.079 4.570 4.640 0.014 0.000 0.197 434 D C 2.079 178.437 176.300 0.097 0.000 0.987 434 D CA 1.325 55.358 54.000 0.056 0.000 0.829 434 D CB -0.361 40.455 40.800 0.027 0.000 0.961 434 D HN 0.695 nan 8.370 nan 0.000 0.460 435 E N 0.278 120.517 120.200 0.065 0.000 2.072 435 E HA -0.148 4.211 4.350 0.014 0.000 0.191 435 E C 1.982 178.619 176.600 0.061 0.000 0.985 435 E CA 0.982 57.417 56.400 0.058 0.000 0.801 435 E CB 0.029 29.753 29.700 0.041 0.000 0.750 435 E HN -0.017 nan 8.360 nan 0.000 0.452 436 S N -0.777 114.961 115.700 0.064 0.000 2.368 436 S HA -0.200 4.279 4.470 0.014 0.000 0.225 436 S C 1.790 176.413 174.600 0.039 0.000 1.030 436 S CA 1.240 59.470 58.200 0.051 0.000 0.999 436 S CB -0.505 62.731 63.200 0.060 0.000 0.844 436 S HN 0.540 nan 8.310 nan 0.000 0.459 437 Y N 1.949 122.203 120.300 -0.076 0.000 2.165 437 Y HA -0.171 4.388 4.550 0.014 0.000 0.286 437 Y C 2.566 178.403 175.900 -0.105 0.000 1.155 437 Y CA 2.438 60.458 58.100 -0.133 0.000 1.164 437 Y CB -0.660 37.720 38.460 -0.134 0.000 0.978 437 Y HN 0.371 nan 8.280 nan 0.000 0.513 438 Q N -0.194 119.612 119.800 0.011 0.000 2.084 438 Q HA -0.186 4.163 4.340 0.014 0.000 0.202 438 Q C 2.338 178.272 176.000 -0.111 0.000 0.978 438 Q CA 1.564 57.327 55.803 -0.067 0.000 0.844 438 Q CB -0.348 28.411 28.738 0.034 0.000 0.898 438 Q HN 0.581 nan 8.270 nan 0.000 0.426 439 A N 0.616 123.422 122.820 -0.024 0.000 1.873 439 A HA -0.164 4.164 4.320 0.014 0.000 0.215 439 A C 1.951 179.510 177.584 -0.041 0.000 1.186 439 A CA 1.276 53.353 52.037 0.067 0.000 0.616 439 A CB -0.600 18.463 19.000 0.106 0.000 0.823 439 A HN 0.499 nan 8.150 nan 0.000 0.442 440 I N 0.490 120.980 120.570 -0.134 0.000 2.315 440 I HA -0.173 4.005 4.170 0.014 0.000 0.248 440 I C 1.760 177.687 176.117 -0.316 0.000 1.117 440 I CA 1.260 62.436 61.300 -0.207 0.000 1.404 440 I CB -0.488 37.379 38.000 -0.222 0.000 1.071 440 I HN 0.233 nan 8.210 nan 0.000 0.419 441 N N -0.100 118.359 118.700 -0.403 0.000 2.166 441 N HA -0.138 4.611 4.740 0.014 0.000 0.186 441 N C 1.777 177.080 175.510 -0.345 0.000 1.019 441 N CA 1.934 54.732 53.050 -0.419 0.000 0.856 441 N CB -0.482 37.692 38.487 -0.522 0.000 0.993 441 N HN 0.373 nan 8.380 nan 0.000 0.426 442 T N -0.063 114.272 114.554 -0.366 0.000 2.821 442 T HA -0.048 4.311 4.350 0.014 0.000 0.267 442 T C 1.899 176.314 174.700 -0.475 0.000 1.046 442 T CA 1.278 63.085 62.100 -0.489 0.000 1.139 442 T CB -0.620 67.769 68.868 -0.798 0.000 0.871 442 T HN 0.362 nan 8.240 nan 0.000 0.454 443 G N 1.379 109.980 108.800 -0.333 0.000 2.440 443 G HA2 -0.172 3.797 3.960 0.014 0.000 0.218 443 G HA3 -0.172 3.797 3.960 0.014 0.000 0.218 443 G C 1.512 176.280 174.900 -0.220 0.000 1.154 443 G CA 0.577 45.572 45.100 -0.176 0.000 0.767 443 G HN 0.490 nan 8.290 nan 0.000 0.552 444 I N 0.905 121.305 120.570 -0.285 0.000 2.315 444 I HA -0.100 4.078 4.170 0.014 0.000 0.248 444 I C 2.184 178.168 176.117 -0.222 0.000 1.117 444 I CA 0.930 62.050 61.300 -0.299 0.000 1.404 444 I CB -0.153 37.592 38.000 -0.426 0.000 1.071 444 I HN 0.038 nan 8.210 nan 0.000 0.419 445 D N 0.931 121.198 120.400 -0.222 0.000 2.158 445 D HA -0.175 4.473 4.640 0.014 0.000 0.197 445 D C 2.237 178.428 176.300 -0.183 0.000 0.995 445 D CA 1.436 55.326 54.000 -0.184 0.000 0.846 445 D CB -0.238 40.451 40.800 -0.185 0.000 0.941 445 D HN 0.338 nan 8.370 nan 0.000 0.456 446 L N -0.504 120.612 121.223 -0.179 0.000 2.270 446 L HA 0.100 4.449 4.340 0.014 0.000 0.210 446 L C 0.979 177.753 176.870 -0.160 0.000 1.104 446 L CA 0.457 55.219 54.840 -0.129 0.000 0.804 446 L CB 0.161 42.185 42.059 -0.058 0.000 0.937 446 L HN -0.061 nan 8.230 nan 0.000 0.450 447 E N 0.759 120.858 120.200 -0.168 0.000 2.378 447 E HA 0.142 4.500 4.350 0.014 0.000 0.282 447 E C -0.932 175.583 176.600 -0.143 0.000 0.910 447 E CA -0.245 56.062 56.400 -0.154 0.000 0.816 447 E CB 1.276 30.925 29.700 -0.085 0.000 1.359 447 E HN 0.002 nan 8.360 nan 0.000 0.397 448 M N 4.758 124.287 119.600 -0.117 0.000 2.557 448 M HA 0.191 4.680 4.480 0.014 0.000 0.328 448 M C -1.127 175.199 176.300 0.043 0.000 1.423 448 M CA 0.147 55.452 55.300 0.008 0.000 1.418 448 M CB -0.138 32.484 32.600 0.038 0.000 1.381 448 M HN 0.452 nan 8.290 nan 0.000 0.467 449 S N 4.111 119.826 115.700 0.024 0.000 2.570 449 S HA 0.406 4.885 4.470 0.014 0.000 0.286 449 S C 0.777 175.384 174.600 0.013 0.000 1.099 449 S CA -1.055 57.131 58.200 -0.023 0.000 0.913 449 S CB 0.760 63.833 63.200 -0.213 0.000 1.085 449 S HN 0.897 nan 8.310 nan 0.000 0.480 450 W N 1.924 123.257 121.300 0.055 0.000 2.305 450 W HA -0.197 4.471 4.660 0.013 0.000 0.308 450 W C 1.132 177.664 176.519 0.022 0.000 1.226 450 W CA 1.151 58.530 57.345 0.056 0.000 1.253 450 W CB -1.165 28.284 29.460 -0.019 0.000 1.146 450 W HN 0.633 nan 8.180 nan 0.000 0.507 451 L N 2.786 123.093 121.223 -1.527 0.000 2.046 451 L HA -0.172 4.176 4.340 0.014 0.000 0.208 451 L C 2.216 178.709 176.870 -0.629 0.000 1.077 451 L CA 2.239 56.174 54.840 -1.507 0.000 0.747 451 L CB -1.251 39.748 42.059 -1.768 0.000 0.896 451 L HN -0.151 nan 8.230 nan 0.000 0.432 452 N N -1.308 117.107 118.700 -0.476 0.000 2.188 452 N HA -0.197 4.551 4.740 0.014 0.000 0.184 452 N C 1.791 177.091 175.510 -0.349 0.000 1.018 452 N CA 1.504 54.332 53.050 -0.369 0.000 0.858 452 N CB -0.438 37.821 38.487 -0.379 0.000 0.989 452 N HN 0.441 nan 8.380 nan 0.000 0.426 453 Y N 0.779 121.018 120.300 -0.102 0.000 2.242 453 Y HA -0.076 4.483 4.550 0.014 0.000 0.291 453 Y C 2.399 178.344 175.900 0.075 0.000 1.137 453 Y CA 0.545 58.644 58.100 -0.001 0.000 1.181 453 Y CB -0.523 37.968 38.460 0.051 0.000 0.989 453 Y HN -0.174 nan 8.280 nan 0.000 0.527 454 V N 0.191 120.251 119.914 0.244 0.000 2.287 454 V HA -0.333 3.796 4.120 0.014 0.000 0.248 454 V C 2.272 178.509 176.094 0.240 0.000 1.053 454 V CA 1.866 64.383 62.300 0.362 0.000 1.027 454 V CB -0.823 31.204 31.823 0.341 0.000 0.646 454 V HN 0.394 nan 8.190 nan 0.000 0.447 455 L N -0.898 120.350 121.223 0.041 0.000 2.046 455 L HA -0.179 4.169 4.340 0.014 0.000 0.208 455 L C 2.467 179.321 176.870 -0.026 0.000 1.077 455 L CA 1.265 56.104 54.840 -0.001 0.000 0.747 455 L CB -0.630 41.378 42.059 -0.084 0.000 0.896 455 L HN 0.350 nan 8.230 nan 0.000 0.432 456 L N 0.399 121.563 121.223 -0.098 0.000 2.046 456 L HA -0.084 4.264 4.340 0.014 0.000 0.208 456 L C 2.360 179.187 176.870 -0.072 0.000 1.077 456 L CA 2.131 56.878 54.840 -0.154 0.000 0.747 456 L CB -1.118 40.816 42.059 -0.208 0.000 0.896 456 L HN 0.135 nan 8.230 nan 0.000 0.432 457 G N -0.484 108.277 108.800 -0.064 0.000 2.446 457 G HA2 -0.268 3.700 3.960 0.014 0.000 0.217 457 G HA3 -0.268 3.700 3.960 0.014 0.000 0.217 457 G C 1.618 176.484 174.900 -0.057 0.000 1.168 457 G CA 0.800 45.661 45.100 -0.398 0.000 0.771 457 G HN 0.318 nan 8.290 nan 0.000 0.551 458 K N 0.332 120.829 120.400 0.163 0.000 2.063 458 K HA -0.031 4.298 4.320 0.014 0.000 0.208 458 K C 2.645 179.446 176.600 0.335 0.000 1.048 458 K CA 0.892 57.340 56.287 0.269 0.000 0.928 458 K CB -0.961 31.560 32.500 0.036 0.000 0.713 458 K HN 0.298 nan 8.250 nan 0.000 0.442 459 V N 0.766 120.772 119.914 0.153 0.000 2.287 459 V HA -0.265 3.864 4.120 0.014 0.000 0.248 459 V C 2.214 178.377 176.094 0.114 0.000 1.053 459 V CA 1.704 64.061 62.300 0.095 0.000 1.027 459 V CB -0.667 31.136 31.823 -0.033 0.000 0.646 459 V HN 0.133 nan 8.190 nan 0.000 0.447 460 Y N 0.570 120.937 120.300 0.111 0.000 2.181 460 Y HA -0.180 4.379 4.550 0.015 0.000 0.288 460 Y C 2.614 178.568 175.900 0.091 0.000 1.146 460 Y CA 1.404 59.545 58.100 0.069 0.000 1.164 460 Y CB -0.529 37.941 38.460 0.017 0.000 0.982 460 Y HN 0.332 nan 8.280 nan 0.000 0.515 461 E N -0.445 119.952 120.200 0.329 0.000 2.058 461 E HA -0.287 4.071 4.350 0.014 0.000 0.194 461 E C 2.258 178.978 176.600 0.200 0.000 0.997 461 E CA 1.455 58.041 56.400 0.310 0.000 0.801 461 E CB -0.315 29.689 29.700 0.507 0.000 0.746 461 E HN 0.441 nan 8.360 nan 0.000 0.450 462 M N 0.547 120.270 119.600 0.204 0.000 2.279 462 M HA -0.172 4.316 4.480 0.014 0.000 0.264 462 M C 1.606 177.935 176.300 0.047 0.000 1.062 462 M CA 1.399 56.733 55.300 0.057 0.000 1.099 462 M CB 0.137 32.792 32.600 0.092 0.000 1.394 462 M HN -0.142 nan 8.290 nan 0.000 0.426 463 K N -0.332 120.121 120.400 0.088 0.000 2.486 463 K HA 0.069 4.397 4.320 0.014 0.000 0.194 463 K C 0.813 177.449 176.600 0.060 0.000 1.033 463 K CA 0.614 56.939 56.287 0.062 0.000 1.004 463 K CB -0.012 32.535 32.500 0.077 0.000 0.798 463 K HN 0.615 nan 8.250 nan 0.000 0.495 464 G N 1.651 110.496 108.800 0.074 0.000 2.160 464 G HA2 -0.265 3.703 3.960 0.014 0.000 0.244 464 G HA3 -0.265 3.703 3.960 0.014 0.000 0.244 464 G C 0.032 174.974 174.900 0.070 0.000 1.022 464 G CA -0.017 45.121 45.100 0.064 0.000 0.741 464 G HN 0.223 nan 8.290 nan 0.000 0.508 465 M N 0.549 120.207 119.600 0.097 0.000 2.808 465 M HA 0.300 4.788 4.480 0.014 0.000 0.225 465 M C 1.037 177.353 176.300 0.027 0.000 1.103 465 M CA -0.673 54.655 55.300 0.048 0.000 0.982 465 M CB 0.580 33.215 32.600 0.059 0.000 1.314 465 M HN 0.021 nan 8.290 nan 0.000 0.505 466 N N 1.393 120.124 118.700 0.052 0.000 2.223 466 N HA -0.114 4.634 4.740 0.014 0.000 0.185 466 N C 1.662 177.170 175.510 -0.003 0.000 1.016 466 N CA 1.072 54.164 53.050 0.071 0.000 0.863 466 N CB -0.119 38.434 38.487 0.111 0.000 0.983 466 N HN 0.515 nan 8.380 nan 0.000 0.429 467 R N 1.260 121.726 120.500 -0.056 0.000 2.073 467 R HA -0.109 4.240 4.340 0.014 0.000 0.234 467 R C 1.255 177.455 176.300 -0.166 0.000 1.134 467 R CA 1.462 57.507 56.100 -0.092 0.000 0.952 467 R CB 0.021 30.265 30.300 -0.093 0.000 0.850 467 R HN 0.080 nan 8.270 nan 0.000 0.433 468 E N 0.488 120.503 120.200 -0.309 0.000 2.106 468 E HA -0.076 4.282 4.350 0.014 0.000 0.192 468 E C 1.850 178.190 176.600 -0.433 0.000 0.984 468 E CA 1.337 57.376 56.400 -0.603 0.000 0.806 468 E CB -0.202 28.677 29.700 -1.368 0.000 0.750 468 E HN 0.490 nan 8.360 nan 0.000 0.458 469 A N 1.211 123.902 122.820 -0.214 0.000 1.883 469 A HA -0.154 4.175 4.320 0.014 0.000 0.217 469 A C 2.403 179.830 177.584 -0.262 0.000 1.186 469 A CA 2.002 53.933 52.037 -0.177 0.000 0.624 469 A CB -1.003 17.989 19.000 -0.013 0.000 0.822 469 A HN 0.298 nan 8.150 nan 0.000 0.444 470 A N -0.039 122.762 122.820 -0.032 0.000 1.908 470 A HA -0.195 4.133 4.320 0.014 0.000 0.218 470 A C 1.984 179.594 177.584 0.044 0.000 1.181 470 A CA 2.200 54.294 52.037 0.095 0.000 0.627 470 A CB -0.564 18.480 19.000 0.073 0.000 0.818 470 A HN 0.720 nan 8.150 nan 0.000 0.445 471 E N 0.256 120.430 120.200 -0.043 0.000 2.051 471 E HA -0.068 4.291 4.350 0.014 0.000 0.192 471 E C 1.970 178.575 176.600 0.008 0.000 0.991 471 E CA 1.708 58.083 56.400 -0.042 0.000 0.799 471 E CB -0.462 29.191 29.700 -0.079 0.000 0.748 471 E HN 0.448 nan 8.360 nan 0.000 0.449 472 A N -0.207 122.626 122.820 0.021 0.000 1.902 472 A HA -0.159 4.170 4.320 0.014 0.000 0.217 472 A C 2.046 179.736 177.584 0.176 0.000 1.181 472 A CA 1.579 53.698 52.037 0.137 0.000 0.623 472 A CB -1.031 18.063 19.000 0.157 0.000 0.818 472 A HN 0.462 nan 8.150 nan 0.000 0.443 473 Y N -0.841 119.573 120.300 0.190 0.000 2.181 473 Y HA -0.121 4.438 4.550 0.014 0.000 0.288 473 Y C 2.218 178.218 175.900 0.166 0.000 1.146 473 Y CA 0.847 59.059 58.100 0.187 0.000 1.164 473 Y CB -0.986 37.568 38.460 0.156 0.000 0.982 473 Y HN 0.308 nan 8.280 nan 0.000 0.515 474 L N -0.336 121.045 121.223 0.263 0.000 2.079 474 L HA -0.187 4.162 4.340 0.014 0.000 0.210 474 L C 2.107 179.048 176.870 0.119 0.000 1.081 474 L CA 2.147 57.083 54.840 0.160 0.000 0.752 474 L CB -1.154 40.931 42.059 0.044 0.000 0.896 474 L HN 0.174 nan 8.230 nan 0.000 0.433 475 T N -0.205 114.373 114.554 0.040 0.000 2.708 475 T HA -0.161 4.197 4.350 0.014 0.000 0.266 475 T C 1.925 176.619 174.700 -0.009 0.000 1.037 475 T CA 1.398 63.430 62.100 -0.113 0.000 1.146 475 T CB -0.570 68.033 68.868 -0.441 0.000 0.865 475 T HN 0.528 nan 8.240 nan 0.000 0.435 476 A N 0.871 123.796 122.820 0.176 0.000 1.908 476 A HA -0.053 4.276 4.320 0.014 0.000 0.218 476 A C 2.030 179.767 177.584 0.255 0.000 1.181 476 A CA 1.391 53.612 52.037 0.306 0.000 0.627 476 A CB -1.002 18.273 19.000 0.459 0.000 0.818 476 A HN 0.484 nan 8.150 nan 0.000 0.445 477 F N 1.133 121.145 119.950 0.103 0.000 2.186 477 F HA -0.143 4.393 4.527 0.014 0.000 0.299 477 F C 2.218 177.982 175.800 -0.059 0.000 1.090 477 F CA 1.716 59.721 58.000 0.008 0.000 1.307 477 F CB -0.204 38.795 39.000 -0.002 0.000 1.019 477 F HN 0.253 nan 8.300 nan 0.000 0.489 478 N N 0.536 119.300 118.700 0.106 0.000 2.104 478 N HA -0.190 4.558 4.740 0.014 0.000 0.190 478 N C 2.001 177.561 175.510 0.084 0.000 1.024 478 N CA 1.684 54.771 53.050 0.061 0.000 0.853 478 N CB -0.341 38.205 38.487 0.099 0.000 1.008 478 N HN 0.343 nan 8.380 nan 0.000 0.424 479 L N -0.203 121.038 121.223 0.030 0.000 2.093 479 L HA -0.036 4.312 4.340 0.014 0.000 0.208 479 L C 1.327 178.187 176.870 -0.016 0.000 1.085 479 L CA 0.867 55.721 54.840 0.022 0.000 0.755 479 L CB 0.057 42.175 42.059 0.099 0.000 0.904 479 L HN 0.028 nan 8.230 nan 0.000 0.435 480 R N 0.132 120.561 120.500 -0.119 0.000 2.818 480 R HA 0.227 4.575 4.340 0.014 0.000 0.258 480 R C -2.673 173.307 176.300 -0.532 0.000 1.797 480 R CA -1.568 54.360 56.100 -0.286 0.000 1.532 480 R CB 1.083 31.156 30.300 -0.377 0.000 1.413 480 R HN -0.144 nan 8.270 nan 0.000 0.622 481 P HA 0.307 nan 4.420 nan 0.000 0.271 481 P C 0.009 176.804 177.300 -0.842 0.000 1.218 481 P CA 0.600 62.801 63.100 -1.499 0.000 0.780 481 P CB 1.575 32.093 31.700 -1.970 0.000 0.901 482 G N 0.530 108.987 108.800 -0.571 0.000 2.325 482 G HA2 0.196 4.165 3.960 0.014 0.000 0.285 482 G HA3 0.196 4.165 3.960 0.014 0.000 0.285 482 G C 0.575 175.541 174.900 0.111 0.000 1.303 482 G CA -0.048 45.084 45.100 0.052 0.000 0.970 482 G HN 0.395 nan 8.290 nan 0.000 0.490 483 A N -0.353 122.522 122.820 0.092 0.000 1.902 483 A HA -0.028 4.301 4.320 0.014 0.000 0.217 483 A C 2.202 179.818 177.584 0.053 0.000 1.181 483 A CA 2.556 54.646 52.037 0.088 0.000 0.623 483 A CB -0.682 18.349 19.000 0.051 0.000 0.818 483 A HN 0.681 nan 8.150 nan 0.000 0.443 484 N N 0.031 118.675 118.700 -0.093 0.000 2.025 484 N HA -0.121 4.627 4.740 0.014 0.000 0.194 484 N C 1.746 177.277 175.510 0.035 0.000 1.044 484 N CA 2.132 55.111 53.050 -0.120 0.000 0.851 484 N CB -1.190 37.072 38.487 -0.375 0.000 1.036 484 N HN 0.464 nan 8.380 nan 0.000 0.422 485 T N 1.903 116.362 114.554 -0.157 0.000 2.788 485 T HA -0.056 4.302 4.350 0.014 0.000 0.268 485 T C 1.855 176.711 174.700 0.261 0.000 1.044 485 T CA 0.441 62.535 62.100 -0.010 0.000 1.139 485 T CB -0.237 68.566 68.868 -0.109 0.000 0.867 485 T HN 0.009 nan 8.240 nan 0.000 0.454 486 L N 0.286 121.658 121.223 0.249 0.000 2.083 486 L HA 0.024 4.373 4.340 0.014 0.000 0.209 486 L C 2.003 178.958 176.870 0.141 0.000 1.083 486 L CA 1.501 56.471 54.840 0.217 0.000 0.752 486 L CB -1.242 40.952 42.059 0.225 0.000 0.899 486 L HN 0.333 nan 8.230 nan 0.000 0.433 487 Y N -1.503 118.850 120.300 0.088 0.000 2.128 487 Y HA -0.311 4.248 4.550 0.015 0.000 0.284 487 Y C 2.272 178.167 175.900 -0.008 0.000 1.154 487 Y CA 2.030 60.136 58.100 0.009 0.000 1.149 487 Y CB -0.476 37.958 38.460 -0.043 0.000 0.976 487 Y HN 0.155 nan 8.280 nan 0.000 0.505 488 W N 0.291 121.703 121.300 0.188 0.000 2.355 488 W HA -0.193 4.474 4.660 0.012 0.000 0.309 488 W C 2.365 178.862 176.519 -0.037 0.000 1.206 488 W CA 1.887 59.328 57.345 0.160 0.000 1.284 488 W CB -0.588 29.115 29.460 0.404 0.000 1.145 488 W HN 0.042 nan 8.180 nan 0.000 0.502 489 I N 0.071 120.737 120.570 0.159 0.000 2.163 489 I HA -0.330 3.848 4.170 0.014 0.000 0.243 489 I C 2.135 178.060 176.117 -0.319 0.000 1.085 489 I CA 1.661 62.833 61.300 -0.214 0.000 1.347 489 I CB -0.579 37.270 38.000 -0.251 0.000 1.044 489 I HN 0.062 nan 8.210 nan 0.000 0.408 490 E N 0.196 120.248 120.200 -0.248 0.000 2.158 490 E HA -0.092 4.266 4.350 0.014 0.000 0.191 490 E C 1.277 177.694 176.600 -0.305 0.000 0.982 490 E CA 0.797 57.043 56.400 -0.257 0.000 0.823 490 E CB 0.101 29.663 29.700 -0.229 0.000 0.766 490 E HN 0.548 nan 8.360 nan 0.000 0.468 491 N N -0.381 118.051 118.700 -0.447 0.000 2.211 491 N HA 0.031 4.779 4.740 0.014 0.000 0.216 491 N C 0.486 175.774 175.510 -0.370 0.000 1.240 491 N CA 0.127 52.885 53.050 -0.487 0.000 0.895 491 N CB 1.069 38.995 38.487 -0.934 0.000 1.102 491 N HN -0.064 nan 8.380 nan 0.000 0.498 492 G N 2.102 110.726 108.800 -0.294 0.000 2.299 492 G HA2 0.338 4.307 3.960 0.014 0.000 0.256 492 G HA3 0.338 4.307 3.960 0.014 0.000 0.256 492 G C 1.153 175.939 174.900 -0.190 0.000 1.259 492 G CA -0.025 44.978 45.100 -0.163 0.000 0.943 492 G HN 0.067 nan 8.290 nan 0.000 0.479 493 I N 0.769 121.269 120.570 -0.116 0.000 4.407 493 I HA -0.250 3.929 4.170 0.014 0.000 0.066 493 I C 0.555 176.692 176.117 0.033 0.000 0.591 493 I CA 2.223 63.495 61.300 -0.046 0.000 1.050 493 I CB -2.463 35.517 38.000 -0.033 0.000 0.939 493 I HN 0.827 nan 8.210 nan 0.000 0.169 494 F N 0.475 120.426 119.950 0.002 0.000 2.686 494 F HA 0.753 5.288 4.527 0.014 0.000 0.311 494 F C -0.007 175.771 175.800 -0.037 0.000 1.128 494 F CA -1.278 56.710 58.000 -0.021 0.000 0.946 494 F CB 0.658 39.662 39.000 0.006 0.000 1.336 494 F HN 0.012 nan 8.300 nan 0.000 0.457 495 Q N 0.852 120.806 119.800 0.257 0.000 2.327 495 Q HA 0.558 4.907 4.340 0.014 0.000 0.254 495 Q C -0.959 175.170 176.000 0.216 0.000 0.952 495 Q CA -0.217 55.650 55.803 0.105 0.000 0.884 495 Q CB 1.477 30.238 28.738 0.039 0.000 1.224 495 Q HN 0.720 nan 8.270 nan 0.000 0.422 496 T N 1.133 115.729 114.554 0.069 0.000 2.879 496 T HA 0.173 4.532 4.350 0.014 0.000 0.290 496 T C -0.594 174.128 174.700 0.037 0.000 0.993 496 T CA -0.562 61.599 62.100 0.102 0.000 0.975 496 T CB 1.539 70.404 68.868 -0.004 0.000 0.981 496 T HN 0.484 nan 8.240 nan 0.000 0.439 497 S N 3.075 118.830 115.700 0.093 0.000 2.405 497 S HA 0.177 4.655 4.470 0.014 0.000 0.291 497 S C 1.546 176.201 174.600 0.091 0.000 1.137 497 S CA -0.673 57.577 58.200 0.084 0.000 1.061 497 S CB -0.010 63.265 63.200 0.125 0.000 1.001 497 S HN 0.505 nan 8.310 nan 0.000 0.507 498 V N 8.171 128.102 119.914 0.028 0.000 2.332 498 V HA -0.072 4.057 4.120 0.014 0.000 0.248 498 V C -0.754 175.370 176.094 0.050 0.000 1.055 498 V CA 1.695 64.008 62.300 0.021 0.000 1.038 498 V CB -1.355 30.451 31.823 -0.029 0.000 0.651 498 V HN 0.660 nan 8.190 nan 0.000 0.450 499 P HA -0.189 nan 4.420 nan 0.000 0.215 499 P C 1.441 178.796 177.300 0.092 0.000 1.153 499 P CA 1.645 64.781 63.100 0.061 0.000 0.853 499 P CB -0.062 31.676 31.700 0.063 0.000 0.788 500 Y N -0.546 119.773 120.300 0.032 0.000 2.201 500 Y HA -0.076 4.483 4.550 0.014 0.000 0.292 500 Y C 2.043 177.982 175.900 0.064 0.000 1.119 500 Y CA 1.221 59.346 58.100 0.042 0.000 1.127 500 Y CB -0.554 37.931 38.460 0.041 0.000 1.019 500 Y HN -0.326 nan 8.280 nan 0.000 0.514 501 V N -0.847 119.190 119.914 0.205 0.000 2.649 501 V HA -0.072 4.056 4.120 0.014 0.000 0.248 501 V C 0.451 176.624 176.094 0.131 0.000 1.054 501 V CA 1.128 63.540 62.300 0.188 0.000 1.073 501 V CB 0.166 32.183 31.823 0.324 0.000 0.699 501 V HN 0.188 nan 8.190 nan 0.000 0.463 502 V N 1.000 120.988 119.914 0.124 0.000 2.572 502 V HA 0.255 4.384 4.120 0.014 0.000 0.274 502 V C -1.486 174.654 176.094 0.077 0.000 1.075 502 V CA -0.885 61.491 62.300 0.126 0.000 1.237 502 V CB 0.449 32.373 31.823 0.168 0.000 1.517 502 V HN 0.318 nan 8.190 nan 0.000 0.616 503 P HA -0.239 nan 4.420 nan 0.000 0.218 503 P C 1.503 178.826 177.300 0.038 0.000 1.148 503 P CA 1.477 64.590 63.100 0.020 0.000 0.822 503 P CB 0.322 32.017 31.700 -0.009 0.000 0.784 504 Y N 1.159 121.455 120.300 -0.007 0.000 2.128 504 Y HA -0.205 4.354 4.550 0.014 0.000 0.284 504 Y C 2.317 178.230 175.900 0.022 0.000 1.154 504 Y CA 1.421 59.525 58.100 0.007 0.000 1.149 504 Y CB -1.084 37.370 38.460 -0.011 0.000 0.976 504 Y HN -0.206 nan 8.280 nan 0.000 0.505 505 L N 0.683 121.891 121.223 -0.025 0.000 2.093 505 L HA -0.100 4.248 4.340 0.014 0.000 0.208 505 L C 1.965 178.750 176.870 -0.142 0.000 1.085 505 L CA 2.292 57.042 54.840 -0.152 0.000 0.755 505 L CB -1.069 40.923 42.059 -0.112 0.000 0.904 505 L HN 0.346 nan 8.230 nan 0.000 0.435 506 D N -0.364 119.984 120.400 -0.087 0.000 2.104 506 D HA -0.286 4.363 4.640 0.014 0.000 0.194 506 D C 2.257 178.502 176.300 -0.091 0.000 0.994 506 D CA 1.745 55.704 54.000 -0.068 0.000 0.830 506 D CB -0.042 40.739 40.800 -0.033 0.000 0.959 506 D HN 0.344 nan 8.370 nan 0.000 0.452 507 K N -1.160 119.168 120.400 -0.119 0.000 2.057 507 K HA -0.160 4.169 4.320 0.014 0.000 0.206 507 K C 2.241 178.736 176.600 -0.175 0.000 1.050 507 K CA 0.961 57.168 56.287 -0.133 0.000 0.935 507 K CB -0.490 31.933 32.500 -0.128 0.000 0.715 507 K HN 0.182 nan 8.250 nan 0.000 0.439 508 F N 1.718 121.411 119.950 -0.429 0.000 2.095 508 F HA -0.186 4.350 4.527 0.014 0.000 0.298 508 F C 1.661 177.340 175.800 -0.202 0.000 1.104 508 F CA 1.516 59.279 58.000 -0.395 0.000 1.232 508 F CB -0.133 38.516 39.000 -0.584 0.000 0.987 508 F HN -0.021 nan 8.300 nan 0.000 0.475 509 L N -0.347 120.807 121.223 -0.116 0.000 2.201 509 L HA -0.104 4.245 4.340 0.014 0.000 0.212 509 L C 2.605 179.385 176.870 -0.151 0.000 1.105 509 L CA 0.878 55.650 54.840 -0.114 0.000 0.775 509 L CB -0.931 41.110 42.059 -0.029 0.000 0.913 509 L HN 0.247 nan 8.230 nan 0.000 0.440 510 A N -0.528 122.204 122.820 -0.146 0.000 2.067 510 A HA -0.015 4.313 4.320 0.014 0.000 0.217 510 A C 1.591 179.087 177.584 -0.147 0.000 1.156 510 A CA 0.853 52.818 52.037 -0.119 0.000 0.683 510 A CB -0.278 18.669 19.000 -0.088 0.000 0.808 510 A HN 0.451 nan 8.150 nan 0.000 0.455 511 S N 0.000 115.570 115.700 -0.217 0.000 2.498 511 S HA 0.000 4.479 4.470 0.014 0.000 0.327 511 S CA 0.000 58.081 58.200 -0.199 0.000 1.107 511 S CB 0.000 63.077 63.200 -0.206 0.000 0.593 511 S HN 0.000 nan 8.310 nan 0.000 0.517