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 2q5g_1_A DATA FIRST_RESID 210 DATA SEQUENCE DLKAFSKHIY NAYLKNFNMT KKKARSILTG KAXXTAPFVI HDIETLWQAE DATA SEQUENCE KGLVWXXXXX XXXXXXEISV HVFYRCQCTT VETVRELTEF AKSIPSFSSL DATA SEQUENCE FLNDQVTLLK YGVHEAIFAM LASIVNKDGL LVANGSGFVT REFLRSLRKP DATA SEQUENCE FSDIIEPKFE FAVKFNALEL DDSDLALFIA AIILCGDRPG LMNVPRVEAI DATA SEQUENCE QDTILRALEF HLQANHPDAQ YLFPKLLQKM ADLRQLVTEH AQMMQRIKKX DATA SEQUENCE XXXXXXXPLL QEIYK 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 210 D HA 0.000 nan 4.640 nan 0.000 0.175 210 D C 0.000 176.229 176.300 -0.119 0.000 2.045 210 D CA 0.000 53.955 54.000 -0.076 0.000 0.868 210 D CB 0.000 40.738 40.800 -0.104 0.000 0.688 211 L N 0.742 121.784 121.223 -0.301 0.000 2.217 211 L HA 0.092 4.440 4.340 0.013 0.000 0.211 211 L C 2.654 179.251 176.870 -0.454 0.000 1.107 211 L CA 1.644 56.225 54.840 -0.432 0.000 0.783 211 L CB -0.620 40.995 42.059 -0.739 0.000 0.919 211 L HN 0.325 nan 8.230 nan 0.000 0.442 212 K N 0.525 120.641 120.400 -0.473 0.000 2.148 212 K HA 0.031 4.359 4.320 0.013 0.000 0.204 212 K C 2.125 178.757 176.600 0.053 0.000 1.050 212 K CA 1.358 57.603 56.287 -0.070 0.000 0.942 212 K CB -0.878 31.693 32.500 0.119 0.000 0.724 212 K HN 0.416 nan 8.250 nan 0.000 0.446 213 A N -0.818 122.028 122.820 0.043 0.000 2.021 213 A HA 0.271 4.599 4.320 0.013 0.000 0.216 213 A C 2.099 179.775 177.584 0.154 0.000 1.163 213 A CA 1.056 53.153 52.037 0.099 0.000 0.676 213 A CB -0.354 18.698 19.000 0.086 0.000 0.818 213 A HN 0.563 nan 8.150 nan 0.000 0.453 214 F N 1.077 121.018 119.950 -0.016 0.000 2.163 214 F HA -0.119 4.419 4.527 0.017 0.000 0.297 214 F C 2.519 178.339 175.800 0.033 0.000 1.094 214 F CA 1.749 59.743 58.000 -0.010 0.000 1.290 214 F CB -0.022 38.935 39.000 -0.072 0.000 1.017 214 F HN 0.206 nan 8.300 nan 0.000 0.483 215 S N 0.494 116.244 115.700 0.082 0.000 2.374 215 S HA -0.283 4.195 4.470 0.013 0.000 0.227 215 S C 2.231 176.824 174.600 -0.011 0.000 1.037 215 S CA 1.910 60.097 58.200 -0.021 0.000 1.024 215 S CB -0.807 62.392 63.200 -0.001 0.000 0.861 215 S HN 0.544 nan 8.310 nan 0.000 0.456 216 K N 1.341 121.787 120.400 0.076 0.000 2.116 216 K HA -0.056 4.272 4.320 0.013 0.000 0.203 216 K C 1.858 178.542 176.600 0.141 0.000 1.052 216 K CA 1.471 57.852 56.287 0.156 0.000 0.952 216 K CB -1.339 31.250 32.500 0.149 0.000 0.729 216 K HN 0.597 nan 8.250 nan 0.000 0.446 217 H N 0.330 119.377 119.070 -0.038 0.000 2.353 217 H HA 0.055 4.620 4.556 0.016 0.000 0.300 217 H C 1.902 177.182 175.328 -0.079 0.000 1.090 217 H CA 1.881 57.883 56.048 -0.077 0.000 1.327 217 H CB -0.108 29.573 29.762 -0.135 0.000 1.383 217 H HN 0.358 nan 8.280 nan 0.000 0.508 218 I N 0.152 120.806 120.570 0.141 0.000 2.546 218 I HA -0.235 3.943 4.170 0.013 0.000 0.255 218 I C 2.270 178.590 176.117 0.337 0.000 1.163 218 I CA 0.568 61.967 61.300 0.164 0.000 1.457 218 I CB -0.352 37.604 38.000 -0.073 0.000 1.092 218 I HN 0.179 nan 8.210 nan 0.000 0.434 219 Y N 2.045 122.391 120.300 0.078 0.000 2.224 219 Y HA -0.251 4.307 4.550 0.013 0.000 0.289 219 Y C 2.255 178.263 175.900 0.180 0.000 1.146 219 Y CA 1.388 59.537 58.100 0.082 0.000 1.182 219 Y CB -0.564 37.893 38.460 -0.005 0.000 0.983 219 Y HN 0.246 nan 8.280 nan 0.000 0.524 220 N N 0.339 119.064 118.700 0.043 0.000 2.171 220 N HA -0.107 4.640 4.740 0.013 0.000 0.184 220 N C 2.047 177.589 175.510 0.053 0.000 1.021 220 N CA 1.476 54.480 53.050 -0.077 0.000 0.854 220 N CB -0.745 37.658 38.487 -0.140 0.000 0.994 220 N HN 0.426 nan 8.380 nan 0.000 0.426 221 A N 0.252 123.166 122.820 0.157 0.000 2.019 221 A HA -0.164 4.164 4.320 0.013 0.000 0.219 221 A C 2.090 179.977 177.584 0.505 0.000 1.164 221 A CA 0.865 53.046 52.037 0.239 0.000 0.644 221 A CB -0.773 18.331 19.000 0.174 0.000 0.805 221 A HN 0.428 nan 8.150 nan 0.000 0.449 222 Y N 0.373 120.971 120.300 0.496 0.000 2.109 222 Y HA -0.129 4.428 4.550 0.013 0.000 0.285 222 Y C 1.952 178.017 175.900 0.276 0.000 1.131 222 Y CA 1.948 60.278 58.100 0.383 0.000 1.121 222 Y CB -0.296 38.304 38.460 0.232 0.000 0.987 222 Y HN 0.191 nan 8.280 nan 0.000 0.495 223 L N 0.724 122.108 121.223 0.269 0.000 2.127 223 L HA -0.229 4.119 4.340 0.013 0.000 0.211 223 L C 2.485 179.350 176.870 -0.007 0.000 1.089 223 L CA 1.738 56.618 54.840 0.067 0.000 0.757 223 L CB -0.479 41.540 42.059 -0.067 0.000 0.899 223 L HN 0.221 nan 8.230 nan 0.000 0.434 224 K N -0.457 119.948 120.400 0.008 0.000 2.400 224 K HA -0.037 4.291 4.320 0.013 0.000 0.194 224 K C 1.184 177.738 176.600 -0.077 0.000 1.033 224 K CA 0.565 56.832 56.287 -0.032 0.000 1.021 224 K CB 0.290 32.774 32.500 -0.027 0.000 0.808 224 K HN 0.338 nan 8.250 nan 0.000 0.505 225 N N -0.494 118.135 118.700 -0.118 0.000 2.210 225 N HA 0.084 4.831 4.740 0.013 0.000 0.203 225 N C -0.916 174.198 175.510 -0.659 0.000 1.175 225 N CA 0.131 52.974 53.050 -0.345 0.000 0.894 225 N CB 0.692 38.977 38.487 -0.337 0.000 1.041 225 N HN -0.056 nan 8.380 nan 0.000 0.506 226 F N 0.587 120.375 119.950 -0.271 0.000 2.482 226 F HA 0.426 4.960 4.527 0.012 0.000 0.331 226 F C 1.302 176.963 175.800 -0.233 0.000 1.115 226 F CA -0.912 56.895 58.000 -0.321 0.000 0.955 226 F CB 1.448 40.096 39.000 -0.586 0.000 1.136 226 F HN -0.286 nan 8.300 nan 0.000 0.452 227 N N 1.441 120.140 118.700 -0.002 0.000 2.207 227 N HA -0.035 4.713 4.740 0.013 0.000 0.182 227 N C 0.638 176.154 175.510 0.009 0.000 1.020 227 N CA 0.952 53.996 53.050 -0.009 0.000 0.858 227 N CB 0.010 38.487 38.487 -0.016 0.000 0.991 227 N HN 0.499 nan 8.380 nan 0.000 0.427 228 M N 2.202 121.816 119.600 0.022 0.000 2.923 228 M HA 0.105 4.593 4.480 0.013 0.000 0.311 228 M C -0.099 176.208 176.300 0.011 0.000 1.376 228 M CA -0.358 54.957 55.300 0.025 0.000 1.468 228 M CB -0.236 32.382 32.600 0.031 0.000 1.151 228 M HN 0.067 nan 8.290 nan 0.000 0.517 229 T N -0.129 114.442 114.554 0.028 0.000 2.734 229 T HA 0.099 4.457 4.350 0.013 0.000 0.314 229 T C 1.077 175.844 174.700 0.113 0.000 1.057 229 T CA -0.269 61.889 62.100 0.096 0.000 1.047 229 T CB 0.701 69.670 68.868 0.168 0.000 0.991 229 T HN 0.741 nan 8.240 nan 0.000 0.540 230 K N 0.223 120.717 120.400 0.157 0.000 2.148 230 K HA -0.103 4.225 4.320 0.013 0.000 0.204 230 K C 2.564 179.219 176.600 0.092 0.000 1.050 230 K CA 0.861 57.215 56.287 0.112 0.000 0.942 230 K CB -0.224 32.340 32.500 0.106 0.000 0.724 230 K HN 0.427 nan 8.250 nan 0.000 0.446 231 K N 1.251 121.715 120.400 0.108 0.000 2.026 231 K HA -0.150 4.178 4.320 0.013 0.000 0.208 231 K C 2.013 178.655 176.600 0.069 0.000 1.048 231 K CA 1.993 58.332 56.287 0.086 0.000 0.929 231 K CB -0.235 32.328 32.500 0.105 0.000 0.713 231 K HN 0.394 nan 8.250 nan 0.000 0.439 232 K N -0.486 119.958 120.400 0.072 0.000 2.026 232 K HA -0.109 4.219 4.320 0.013 0.000 0.208 232 K C 2.184 178.815 176.600 0.052 0.000 1.048 232 K CA 1.416 57.737 56.287 0.056 0.000 0.929 232 K CB -0.538 31.993 32.500 0.052 0.000 0.713 232 K HN 0.301 nan 8.250 nan 0.000 0.439 233 A N 1.828 124.683 122.820 0.059 0.000 1.859 233 A HA -0.215 4.112 4.320 0.013 0.000 0.217 233 A C 2.113 179.727 177.584 0.050 0.000 1.198 233 A CA 1.744 53.817 52.037 0.060 0.000 0.629 233 A CB -0.631 18.409 19.000 0.067 0.000 0.830 233 A HN 0.261 nan 8.150 nan 0.000 0.446 234 R N -0.213 120.314 120.500 0.046 0.000 2.096 234 R HA -0.083 4.265 4.340 0.013 0.000 0.235 234 R C 2.559 178.871 176.300 0.020 0.000 1.127 234 R CA 1.324 57.443 56.100 0.031 0.000 0.968 234 R CB -1.583 28.734 30.300 0.029 0.000 0.861 234 R HN 0.600 nan 8.270 nan 0.000 0.440 235 S N 0.821 116.537 115.700 0.025 0.000 2.368 235 S HA -0.141 4.337 4.470 0.013 0.000 0.226 235 S C 2.011 176.617 174.600 0.011 0.000 1.044 235 S CA 1.428 59.640 58.200 0.019 0.000 1.062 235 S CB -0.162 63.054 63.200 0.027 0.000 0.931 235 S HN 0.261 nan 8.310 nan 0.000 0.440 236 I N 0.841 121.420 120.570 0.016 0.000 2.252 236 I HA -0.147 4.031 4.170 0.013 0.000 0.245 236 I C 2.272 178.376 176.117 -0.023 0.000 1.102 236 I CA 0.982 62.286 61.300 0.008 0.000 1.385 236 I CB -0.357 37.660 38.000 0.029 0.000 1.064 236 I HN 0.281 nan 8.210 nan 0.000 0.414 237 L N 0.380 121.589 121.223 -0.023 0.000 2.083 237 L HA -0.191 4.157 4.340 0.013 0.000 0.209 237 L C 2.581 179.395 176.870 -0.093 0.000 1.083 237 L CA 1.959 56.751 54.840 -0.079 0.000 0.752 237 L CB -0.632 41.406 42.059 -0.035 0.000 0.899 237 L HN 0.449 nan 8.230 nan 0.000 0.433 238 T N -3.465 111.060 114.554 -0.048 0.000 3.086 238 T HA 0.227 4.585 4.350 0.013 0.000 0.250 238 T C 1.075 175.754 174.700 -0.036 0.000 1.074 238 T CA 0.283 62.358 62.100 -0.042 0.000 0.988 238 T CB 0.212 69.067 68.868 -0.021 0.000 0.988 238 T HN 0.409 nan 8.240 nan 0.000 0.530 239 G N 2.065 110.845 108.800 -0.034 0.000 2.462 239 G HA2 -0.194 3.774 3.960 0.013 0.000 0.283 239 G HA3 -0.194 3.774 3.960 0.013 0.000 0.283 239 G C -0.280 174.613 174.900 -0.011 0.000 1.043 239 G CA -0.062 45.024 45.100 -0.024 0.000 1.300 239 G HN 0.669 nan 8.290 nan 0.000 0.518 240 K N 0.067 120.466 120.400 -0.003 0.000 2.399 240 K HA 0.805 5.133 4.320 0.013 0.000 0.247 240 K C 1.033 177.636 176.600 0.005 0.000 1.036 240 K CA -0.110 56.178 56.287 0.002 0.000 0.977 240 K CB 0.907 33.411 32.500 0.007 0.000 1.272 240 K HN 0.683 nan 8.250 nan 0.000 0.501 245 A N 5.076 127.917 122.820 0.034 0.000 2.546 245 A HA 0.576 4.904 4.320 0.013 0.000 0.243 245 A C -2.158 175.465 177.584 0.065 0.000 1.063 245 A CA -0.524 51.531 52.037 0.030 0.000 0.757 245 A CB -0.571 18.439 19.000 0.016 0.000 0.991 245 A HN 0.627 nan 8.150 nan 0.000 0.503 246 P HA 0.216 nan 4.420 nan 0.000 0.271 246 P C -0.462 176.944 177.300 0.176 0.000 1.218 246 P CA -0.258 62.923 63.100 0.134 0.000 0.780 246 P CB 0.268 32.056 31.700 0.148 0.000 0.901 247 F N 3.291 123.284 119.950 0.072 0.000 2.506 247 F HA 0.149 4.684 4.527 0.013 0.000 0.371 247 F C -0.161 175.698 175.800 0.099 0.000 1.078 247 F CA -0.183 57.853 58.000 0.061 0.000 1.195 247 F CB 0.270 39.288 39.000 0.029 0.000 1.099 247 F HN -0.008 nan 8.300 nan 0.000 0.548 248 V N 8.237 127.867 119.914 -0.473 0.000 2.614 248 V HA 0.125 4.253 4.120 0.013 0.000 0.291 248 V C 0.349 176.106 176.094 -0.561 0.000 1.049 248 V CA -0.294 61.850 62.300 -0.259 0.000 1.038 248 V CB 0.970 32.774 31.823 -0.032 0.000 0.980 248 V HN 0.545 nan 8.190 nan 0.000 0.481 249 I N 5.525 125.924 120.570 -0.285 0.000 2.359 249 I HA 0.356 4.533 4.170 0.013 0.000 0.284 249 I C 0.543 176.408 176.117 -0.419 0.000 1.018 249 I CA -0.237 60.812 61.300 -0.420 0.000 1.173 249 I CB 0.939 38.779 38.000 -0.266 0.000 1.326 249 I HN 0.918 nan 8.210 nan 0.000 0.462 250 H N 2.020 120.869 119.070 -0.368 0.000 3.058 250 H HA 0.351 4.915 4.556 0.013 0.000 0.258 250 H C -0.329 174.833 175.328 -0.276 0.000 1.015 250 H CA -0.451 55.460 56.048 -0.228 0.000 1.210 250 H CB 0.283 29.995 29.762 -0.082 0.000 1.481 250 H HN 0.499 nan 8.280 nan 0.000 0.492 251 D N -0.363 119.690 120.400 -0.578 0.000 2.812 251 D HA 0.081 4.729 4.640 0.013 0.000 0.318 251 D C 0.743 176.838 176.300 -0.341 0.000 1.234 251 D CA -0.801 53.060 54.000 -0.233 0.000 0.989 251 D CB 0.502 41.348 40.800 0.077 0.000 1.442 251 D HN -0.008 nan 8.370 nan 0.000 0.537 252 I N 0.184 120.769 120.570 0.025 0.000 2.163 252 I HA -0.179 3.999 4.170 0.013 0.000 0.243 252 I C 2.423 178.559 176.117 0.033 0.000 1.085 252 I CA 1.674 63.022 61.300 0.081 0.000 1.347 252 I CB -0.669 37.397 38.000 0.109 0.000 1.044 252 I HN 0.607 nan 8.210 nan 0.000 0.408 253 E N 0.996 121.186 120.200 -0.016 0.000 2.070 253 E HA -0.259 4.098 4.350 0.013 0.000 0.197 253 E C 2.177 178.804 176.600 0.045 0.000 1.004 253 E CA 2.752 59.151 56.400 -0.002 0.000 0.805 253 E CB -0.512 29.174 29.700 -0.023 0.000 0.744 253 E HN 0.611 nan 8.360 nan 0.000 0.451 254 T N -0.600 113.896 114.554 -0.096 0.000 2.942 254 T HA -0.011 4.347 4.350 0.013 0.000 0.265 254 T C 1.952 176.675 174.700 0.038 0.000 1.062 254 T CA 0.774 62.847 62.100 -0.045 0.000 1.139 254 T CB -0.324 68.289 68.868 -0.426 0.000 0.883 254 T HN 0.169 nan 8.240 nan 0.000 0.468 255 L N -0.028 121.123 121.223 -0.119 0.000 2.017 255 L HA -0.046 4.302 4.340 0.013 0.000 0.208 255 L C 2.368 179.261 176.870 0.039 0.000 1.073 255 L CA 1.973 56.774 54.840 -0.065 0.000 0.745 255 L CB -1.022 40.978 42.059 -0.099 0.000 0.894 255 L HN 0.518 nan 8.230 nan 0.000 0.432 256 W N 1.191 122.443 121.300 -0.080 0.000 2.335 256 W HA -0.280 4.388 4.660 0.013 0.000 0.311 256 W C 2.403 178.891 176.519 -0.052 0.000 1.213 256 W CA 1.905 59.213 57.345 -0.062 0.000 1.274 256 W CB -0.437 29.000 29.460 -0.038 0.000 1.148 256 W HN 0.398 nan 8.180 nan 0.000 0.498 257 Q N 0.009 119.947 119.800 0.230 0.000 2.077 257 Q HA -0.210 4.138 4.340 0.013 0.000 0.206 257 Q C 2.498 178.428 176.000 -0.116 0.000 0.989 257 Q CA 2.425 58.270 55.803 0.071 0.000 0.853 257 Q CB -0.631 28.169 28.738 0.105 0.000 0.907 257 Q HN 0.264 nan 8.270 nan 0.000 0.418 258 A N 0.755 123.529 122.820 -0.076 0.000 2.019 258 A HA -0.202 4.126 4.320 0.013 0.000 0.219 258 A C 1.756 179.264 177.584 -0.126 0.000 1.164 258 A CA 1.375 53.340 52.037 -0.120 0.000 0.644 258 A CB -0.207 18.821 19.000 0.047 0.000 0.805 258 A HN 0.299 nan 8.150 nan 0.000 0.449 259 E N -0.353 119.741 120.200 -0.177 0.000 2.075 259 E HA -0.090 4.268 4.350 0.013 0.000 0.190 259 E C 2.011 178.449 176.600 -0.270 0.000 0.969 259 E CA 1.055 57.316 56.400 -0.231 0.000 0.815 259 E CB -0.308 29.174 29.700 -0.364 0.000 0.776 259 E HN 0.744 nan 8.360 nan 0.000 0.457 260 K N 0.885 121.055 120.400 -0.383 0.000 2.021 260 K HA -0.014 4.314 4.320 0.013 0.000 0.205 260 K C 0.438 176.974 176.600 -0.107 0.000 1.047 260 K CA 1.476 57.576 56.287 -0.312 0.000 0.943 260 K CB 0.297 32.551 32.500 -0.410 0.000 0.725 260 K HN 0.113 nan 8.250 nan 0.000 0.439 261 G N -0.216 108.534 108.800 -0.084 0.000 2.343 261 G HA2 0.095 4.062 3.960 0.013 0.000 0.298 261 G HA3 0.095 4.062 3.960 0.013 0.000 0.298 261 G C -0.149 174.702 174.900 -0.082 0.000 1.644 261 G CA -0.728 44.350 45.100 -0.035 0.000 0.958 261 G HN 0.068 nan 8.290 nan 0.000 0.702 262 L N 0.548 121.678 121.223 -0.155 0.000 2.313 262 L HA 0.069 4.417 4.340 0.013 0.000 0.214 262 L C 2.089 178.847 176.870 -0.186 0.000 1.119 262 L CA 0.896 55.599 54.840 -0.229 0.000 0.809 262 L CB -0.218 41.643 42.059 -0.330 0.000 0.933 262 L HN 0.418 nan 8.230 nan 0.000 0.449 263 V N -3.127 116.648 119.914 -0.231 0.000 3.137 263 V HA 0.131 4.259 4.120 0.013 0.000 0.236 263 V C 0.675 176.382 176.094 -0.644 0.000 1.260 263 V CA 0.103 62.072 62.300 -0.552 0.000 1.244 263 V CB 0.598 31.875 31.823 -0.910 0.000 1.016 263 V HN 0.241 nan 8.190 nan 0.000 0.477 277 I N 0.452 121.004 120.570 -0.030 0.000 2.731 277 I HA 0.056 4.233 4.170 0.013 0.000 0.260 277 I C 1.906 177.968 176.117 -0.090 0.000 1.138 277 I CA 0.549 61.860 61.300 0.018 0.000 1.461 277 I CB -0.341 37.689 38.000 0.050 0.000 1.128 277 I HN 0.401 nan 8.210 nan 0.000 0.438 278 S N 0.450 115.937 115.700 -0.355 0.000 2.370 278 S HA -0.143 4.335 4.470 0.013 0.000 0.226 278 S C 2.135 176.346 174.600 -0.649 0.000 1.033 278 S CA 1.302 59.028 58.200 -0.791 0.000 1.011 278 S CB -0.399 61.749 63.200 -1.754 0.000 0.852 278 S HN 0.267 nan 8.310 nan 0.000 0.457 279 V N 0.449 120.116 119.914 -0.411 0.000 2.913 279 V HA -0.147 3.981 4.120 0.013 0.000 0.260 279 V C 1.807 177.951 176.094 0.083 0.000 1.098 279 V CA 1.676 63.911 62.300 -0.108 0.000 1.121 279 V CB -0.518 31.259 31.823 -0.076 0.000 0.714 279 V HN 0.563 nan 8.190 nan 0.000 0.487 280 H N -2.069 117.040 119.070 0.064 0.000 2.476 280 H HA 0.046 4.610 4.556 0.013 0.000 0.292 280 H C 2.118 177.606 175.328 0.267 0.000 1.019 280 H CA 0.876 57.023 56.048 0.167 0.000 1.330 280 H CB 0.565 30.391 29.762 0.107 0.000 1.451 280 H HN 0.211 nan 8.280 nan 0.000 0.535 281 V N 0.447 120.602 119.914 0.401 0.000 2.343 281 V HA -0.249 3.878 4.120 0.013 0.000 0.247 281 V C 1.886 178.244 176.094 0.441 0.000 1.051 281 V CA 1.628 64.155 62.300 0.379 0.000 1.036 281 V CB -0.569 31.447 31.823 0.321 0.000 0.654 281 V HN 0.359 nan 8.190 nan 0.000 0.451 282 F N -0.563 119.514 119.950 0.212 0.000 2.186 282 F HA -0.102 4.433 4.527 0.014 0.000 0.299 282 F C 2.337 178.268 175.800 0.218 0.000 1.090 282 F CA 1.212 59.352 58.000 0.233 0.000 1.307 282 F CB -0.914 38.267 39.000 0.300 0.000 1.019 282 F HN 0.255 nan 8.300 nan 0.000 0.489 283 Y N 0.889 121.352 120.300 0.272 0.000 2.165 283 Y HA -0.225 4.333 4.550 0.013 0.000 0.286 283 Y C 2.404 178.376 175.900 0.120 0.000 1.155 283 Y CA 1.645 59.828 58.100 0.138 0.000 1.164 283 Y CB -0.240 38.237 38.460 0.027 0.000 0.978 283 Y HN -0.204 nan 8.280 nan 0.000 0.513 284 R N -0.580 119.966 120.500 0.077 0.000 2.148 284 R HA -0.102 4.245 4.340 0.013 0.000 0.223 284 R C 2.276 178.539 176.300 -0.061 0.000 1.088 284 R CA 1.173 57.248 56.100 -0.043 0.000 0.985 284 R CB -1.407 28.989 30.300 0.159 0.000 0.880 284 R HN 0.438 nan 8.270 nan 0.000 0.451 285 C N -0.080 119.211 119.300 -0.016 0.000 2.446 285 C HA -0.034 4.433 4.460 0.013 0.000 0.279 285 C C 2.789 177.727 174.990 -0.087 0.000 1.366 285 C CA 0.507 59.491 59.018 -0.057 0.000 1.763 285 C CB -0.424 27.242 27.740 -0.124 0.000 1.929 285 C HN 0.458 nan 8.230 nan 0.000 0.509 286 Q N -1.542 118.196 119.800 -0.103 0.000 2.204 286 Q HA -0.085 4.263 4.340 0.013 0.000 0.198 286 Q C 2.233 178.138 176.000 -0.158 0.000 0.946 286 Q CA 1.297 57.041 55.803 -0.098 0.000 0.859 286 Q CB -0.572 28.148 28.738 -0.031 0.000 0.946 286 Q HN 0.892 nan 8.270 nan 0.000 0.474 287 C N 1.083 120.219 119.300 -0.274 0.000 2.391 287 C HA -0.228 4.239 4.460 0.013 0.000 0.276 287 C C 2.920 177.822 174.990 -0.146 0.000 1.217 287 C CA 1.956 60.822 59.018 -0.253 0.000 1.766 287 C CB -1.332 26.198 27.740 -0.351 0.000 2.046 287 C HN 0.920 nan 8.230 nan 0.000 0.475 288 T N -1.777 112.706 114.554 -0.119 0.000 2.635 288 T HA -0.253 4.105 4.350 0.013 0.000 0.267 288 T C 1.583 176.231 174.700 -0.086 0.000 1.040 288 T CA 2.355 64.407 62.100 -0.081 0.000 1.156 288 T CB -1.204 67.629 68.868 -0.058 0.000 0.863 288 T HN 0.504 nan 8.240 nan 0.000 0.430 289 T N 1.779 116.268 114.554 -0.109 0.000 2.668 289 T HA -0.206 4.152 4.350 0.013 0.000 0.265 289 T C 2.028 176.658 174.700 -0.116 0.000 1.041 289 T CA 1.873 63.892 62.100 -0.136 0.000 1.160 289 T CB -0.964 67.809 68.868 -0.158 0.000 0.857 289 T HN 0.346 nan 8.240 nan 0.000 0.455 290 V N 0.957 120.812 119.914 -0.099 0.000 2.252 290 V HA -0.191 3.937 4.120 0.013 0.000 0.249 290 V C 2.493 178.543 176.094 -0.073 0.000 1.056 290 V CA 2.325 64.577 62.300 -0.081 0.000 1.022 290 V CB -0.662 31.119 31.823 -0.070 0.000 0.641 290 V HN 0.437 nan 8.190 nan 0.000 0.445 291 E N 0.537 120.696 120.200 -0.067 0.000 2.072 291 E HA -0.160 4.197 4.350 0.013 0.000 0.191 291 E C 2.191 178.754 176.600 -0.062 0.000 0.985 291 E CA 1.968 58.331 56.400 -0.062 0.000 0.801 291 E CB -0.621 29.048 29.700 -0.051 0.000 0.750 291 E HN 0.625 nan 8.360 nan 0.000 0.452 292 T N 0.088 114.611 114.554 -0.053 0.000 2.684 292 T HA -0.156 4.202 4.350 0.013 0.000 0.267 292 T C 1.915 176.595 174.700 -0.033 0.000 1.036 292 T CA 1.623 63.710 62.100 -0.022 0.000 1.148 292 T CB -0.468 68.374 68.868 -0.044 0.000 0.863 292 T HN 0.025 nan 8.240 nan 0.000 0.436 293 V N 1.414 121.282 119.914 -0.078 0.000 2.343 293 V HA -0.170 3.958 4.120 0.013 0.000 0.247 293 V C 2.650 178.704 176.094 -0.067 0.000 1.051 293 V CA 1.672 63.925 62.300 -0.079 0.000 1.036 293 V CB -0.645 31.117 31.823 -0.101 0.000 0.654 293 V HN 0.369 nan 8.190 nan 0.000 0.451 294 R N -0.035 120.420 120.500 -0.076 0.000 2.091 294 R HA -0.209 4.138 4.340 0.013 0.000 0.238 294 R C 2.308 178.528 176.300 -0.134 0.000 1.136 294 R CA 2.006 58.055 56.100 -0.085 0.000 0.959 294 R CB -0.175 30.078 30.300 -0.079 0.000 0.856 294 R HN 0.648 nan 8.270 nan 0.000 0.437 295 E N 0.329 120.421 120.200 -0.179 0.000 2.051 295 E HA -0.199 4.158 4.350 0.013 0.000 0.192 295 E C 2.190 178.531 176.600 -0.431 0.000 0.991 295 E CA 1.263 57.420 56.400 -0.404 0.000 0.799 295 E CB -0.128 29.278 29.700 -0.490 0.000 0.748 295 E HN 0.339 nan 8.360 nan 0.000 0.449 296 L N 0.805 121.963 121.223 -0.108 0.000 1.989 296 L HA -0.219 4.128 4.340 0.013 0.000 0.211 296 L C 2.688 179.566 176.870 0.012 0.000 1.071 296 L CA 1.575 56.479 54.840 0.107 0.000 0.749 296 L CB -0.807 41.323 42.059 0.118 0.000 0.890 296 L HN 0.183 nan 8.230 nan 0.000 0.431 297 T N -0.886 113.637 114.554 -0.051 0.000 2.685 297 T HA -0.206 4.152 4.350 0.013 0.000 0.268 297 T C 1.754 176.399 174.700 -0.091 0.000 1.034 297 T CA 1.507 63.564 62.100 -0.071 0.000 1.149 297 T CB -0.204 68.646 68.868 -0.030 0.000 0.860 297 T HN 0.315 nan 8.240 nan 0.000 0.449 298 E N 0.630 120.772 120.200 -0.096 0.000 2.047 298 E HA -0.024 4.334 4.350 0.013 0.000 0.191 298 E C 1.905 178.456 176.600 -0.080 0.000 0.987 298 E CA 0.657 57.001 56.400 -0.094 0.000 0.799 298 E CB -0.685 28.940 29.700 -0.125 0.000 0.752 298 E HN 0.530 nan 8.360 nan 0.000 0.449 299 F N 1.994 121.796 119.950 -0.247 0.000 2.120 299 F HA -0.241 4.293 4.527 0.012 0.000 0.300 299 F C 2.155 177.891 175.800 -0.106 0.000 1.095 299 F CA 1.538 59.454 58.000 -0.140 0.000 1.249 299 F CB -0.446 38.555 39.000 0.003 0.000 0.995 299 F HN -0.011 nan 8.300 nan 0.000 0.480 300 A N 0.214 122.847 122.820 -0.311 0.000 1.855 300 A HA -0.185 4.143 4.320 0.013 0.000 0.215 300 A C 2.285 179.524 177.584 -0.575 0.000 1.191 300 A CA 1.785 53.399 52.037 -0.705 0.000 0.613 300 A CB -0.770 17.645 19.000 -0.974 0.000 0.829 300 A HN 0.427 nan 8.150 nan 0.000 0.442 301 K N 0.110 120.355 120.400 -0.257 0.000 2.209 301 K HA -0.029 4.299 4.320 0.013 0.000 0.204 301 K C 1.851 178.462 176.600 0.019 0.000 1.048 301 K CA 1.248 57.572 56.287 0.061 0.000 0.940 301 K CB -0.089 32.456 32.500 0.074 0.000 0.729 301 K HN 0.389 nan 8.250 nan 0.000 0.451 302 S N 0.623 116.272 115.700 -0.085 0.000 2.562 302 S HA 0.101 4.579 4.470 0.013 0.000 0.221 302 S C 0.532 175.106 174.600 -0.044 0.000 0.975 302 S CA 0.226 58.395 58.200 -0.051 0.000 0.918 302 S CB -0.012 63.155 63.200 -0.055 0.000 0.772 302 S HN 0.155 nan 8.310 nan 0.000 0.531 303 I N 2.605 123.091 120.570 -0.141 0.000 2.352 303 I HA 0.168 4.346 4.170 0.013 0.000 0.290 303 I C -1.757 174.375 176.117 0.025 0.000 1.036 303 I CA -2.164 59.071 61.300 -0.109 0.000 1.336 303 I CB 1.389 39.284 38.000 -0.174 0.000 1.407 303 I HN -0.059 nan 8.210 nan 0.000 0.497 304 P HA -0.173 nan 4.420 nan 0.000 0.215 304 P C 1.623 178.967 177.300 0.073 0.000 1.157 304 P CA 1.279 64.413 63.100 0.058 0.000 0.863 304 P CB 0.096 31.824 31.700 0.047 0.000 0.787 305 S N -0.737 115.009 115.700 0.076 0.000 2.374 305 S HA -0.272 4.206 4.470 0.013 0.000 0.227 305 S C 1.926 176.583 174.600 0.095 0.000 1.037 305 S CA 1.320 59.567 58.200 0.079 0.000 1.024 305 S CB -2.012 61.243 63.200 0.092 0.000 0.861 305 S HN 0.090 nan 8.310 nan 0.000 0.456 306 F N 2.365 122.310 119.950 -0.009 0.000 2.126 306 F HA -0.078 4.455 4.527 0.010 0.000 0.299 306 F C 2.600 178.398 175.800 -0.002 0.000 1.096 306 F CA 1.617 59.612 58.000 -0.009 0.000 1.255 306 F CB -0.608 38.372 39.000 -0.034 0.000 0.997 306 F HN 0.202 nan 8.300 nan 0.000 0.479 307 S N -0.602 115.179 115.700 0.134 0.000 2.423 307 S HA -0.149 4.329 4.470 0.013 0.000 0.231 307 S C 2.061 176.643 174.600 -0.029 0.000 1.014 307 S CA 1.090 59.319 58.200 0.047 0.000 0.965 307 S CB -0.545 62.714 63.200 0.098 0.000 0.785 307 S HN 0.592 nan 8.310 nan 0.000 0.495 308 S N 0.663 116.352 115.700 -0.019 0.000 2.603 308 S HA 0.160 4.637 4.470 0.013 0.000 0.229 308 S C 0.497 175.072 174.600 -0.043 0.000 0.972 308 S CA -0.045 58.144 58.200 -0.019 0.000 0.935 308 S CB -0.498 62.701 63.200 -0.001 0.000 0.769 308 S HN 0.304 nan 8.310 nan 0.000 0.536 309 L N 1.164 122.316 121.223 -0.118 0.000 2.439 309 L HA 0.449 4.796 4.340 0.013 0.000 0.261 309 L C 0.324 177.163 176.870 -0.053 0.000 1.153 309 L CA -1.055 53.715 54.840 -0.118 0.000 0.808 309 L CB 0.437 42.340 42.059 -0.261 0.000 1.126 309 L HN 0.276 nan 8.230 nan 0.000 0.460 310 F N 0.703 120.564 119.950 -0.148 0.000 2.418 310 F HA 0.061 4.594 4.527 0.010 0.000 0.341 310 F C 1.183 176.905 175.800 -0.130 0.000 1.120 310 F CA -0.630 57.302 58.000 -0.114 0.000 1.232 310 F CB 0.824 39.774 39.000 -0.083 0.000 1.175 310 F HN 0.337 nan 8.300 nan 0.000 0.569 311 L N 4.488 125.301 121.223 -0.682 0.000 2.010 311 L HA -0.345 4.003 4.340 0.013 0.000 0.219 311 L C 1.858 178.341 176.870 -0.645 0.000 1.077 311 L CA 2.050 56.518 54.840 -0.621 0.000 0.773 311 L CB -1.145 40.599 42.059 -0.526 0.000 0.892 311 L HN 0.738 nan 8.230 nan 0.000 0.436 312 N N -0.210 117.883 118.700 -1.012 0.000 2.094 312 N HA -0.190 4.558 4.740 0.013 0.000 0.191 312 N C 1.525 176.891 175.510 -0.241 0.000 1.023 312 N CA 1.633 54.378 53.050 -0.508 0.000 0.857 312 N CB -0.454 37.827 38.487 -0.343 0.000 1.013 312 N HN 0.462 nan 8.380 nan 0.000 0.426 313 D N 0.554 120.833 120.400 -0.201 0.000 2.097 313 D HA -0.087 4.561 4.640 0.013 0.000 0.197 313 D C 1.923 178.153 176.300 -0.116 0.000 0.984 313 D CA 0.772 54.721 54.000 -0.086 0.000 0.826 313 D CB -0.346 40.431 40.800 -0.038 0.000 0.973 313 D HN 0.378 nan 8.370 nan 0.000 0.460 314 Q N 0.324 119.971 119.800 -0.255 0.000 2.112 314 Q HA -0.127 4.220 4.340 0.013 0.000 0.206 314 Q C 2.365 178.408 176.000 0.071 0.000 0.987 314 Q CA 0.987 56.639 55.803 -0.252 0.000 0.858 314 Q CB -0.062 28.439 28.738 -0.395 0.000 0.905 314 Q HN 0.157 nan 8.270 nan 0.000 0.420 315 V N 0.486 120.395 119.914 -0.007 0.000 2.295 315 V HA -0.254 3.874 4.120 0.013 0.000 0.246 315 V C 2.206 178.376 176.094 0.128 0.000 1.049 315 V CA 2.216 64.552 62.300 0.060 0.000 1.024 315 V CB -0.820 30.979 31.823 -0.041 0.000 0.648 315 V HN 0.455 nan 8.190 nan 0.000 0.447 316 T N 0.445 115.068 114.554 0.115 0.000 2.746 316 T HA -0.139 4.218 4.350 0.013 0.000 0.267 316 T C 1.898 176.772 174.700 0.290 0.000 1.039 316 T CA 1.504 63.739 62.100 0.225 0.000 1.142 316 T CB -0.296 68.671 68.868 0.165 0.000 0.866 316 T HN 0.277 nan 8.240 nan 0.000 0.444 317 L N 0.146 121.502 121.223 0.222 0.000 2.056 317 L HA -0.019 4.329 4.340 0.013 0.000 0.207 317 L C 2.497 179.517 176.870 0.249 0.000 1.078 317 L CA 1.141 56.134 54.840 0.255 0.000 0.749 317 L CB -0.525 41.726 42.059 0.319 0.000 0.901 317 L HN 0.257 nan 8.230 nan 0.000 0.433 318 L N -0.078 121.291 121.223 0.243 0.000 2.072 318 L HA -0.193 4.155 4.340 0.013 0.000 0.205 318 L C 2.703 179.632 176.870 0.098 0.000 1.079 318 L CA 1.155 56.085 54.840 0.150 0.000 0.752 318 L CB -0.475 41.668 42.059 0.141 0.000 0.906 318 L HN 0.270 nan 8.230 nan 0.000 0.436 319 K N -0.169 120.289 120.400 0.096 0.000 2.152 319 K HA -0.225 4.103 4.320 0.013 0.000 0.206 319 K C 1.828 178.355 176.600 -0.121 0.000 1.048 319 K CA 1.784 58.058 56.287 -0.022 0.000 0.933 319 K CB -0.165 32.305 32.500 -0.050 0.000 0.721 319 K HN 0.241 nan 8.250 nan 0.000 0.447 320 Y N -0.468 119.876 120.300 0.073 0.000 2.509 320 Y HA 0.211 4.773 4.550 0.019 0.000 0.270 320 Y C 2.389 178.317 175.900 0.046 0.000 1.103 320 Y CA 0.693 58.827 58.100 0.056 0.000 1.278 320 Y CB 0.325 38.811 38.460 0.043 0.000 1.087 320 Y HN 0.214 nan 8.280 nan 0.000 0.542 321 G N -0.312 108.591 108.800 0.170 0.000 2.453 321 G HA2 -0.120 3.848 3.960 0.013 0.000 0.215 321 G HA3 -0.120 3.848 3.960 0.013 0.000 0.215 321 G C 1.617 176.526 174.900 0.014 0.000 1.147 321 G CA 0.986 46.138 45.100 0.086 0.000 0.802 321 G HN 0.283 nan 8.290 nan 0.000 0.535 322 V N -1.177 118.731 119.914 -0.011 0.000 2.490 322 V HA -0.174 3.954 4.120 0.013 0.000 0.250 322 V C 2.288 178.219 176.094 -0.272 0.000 1.061 322 V CA 2.191 64.415 62.300 -0.127 0.000 1.064 322 V CB -1.143 30.576 31.823 -0.172 0.000 0.670 322 V HN 0.350 nan 8.190 nan 0.000 0.461 323 H N 0.858 119.784 119.070 -0.240 0.000 2.357 323 H HA -0.009 4.554 4.556 0.012 0.000 0.301 323 H C 2.443 177.458 175.328 -0.523 0.000 1.082 323 H CA 2.036 57.821 56.048 -0.439 0.000 1.342 323 H CB -0.036 29.540 29.762 -0.310 0.000 1.389 323 H HN 0.540 nan 8.280 nan 0.000 0.511 324 E N -0.007 120.113 120.200 -0.133 0.000 2.106 324 E HA -0.137 4.221 4.350 0.013 0.000 0.192 324 E C 2.331 178.842 176.600 -0.149 0.000 0.984 324 E CA 0.785 57.123 56.400 -0.103 0.000 0.806 324 E CB -0.036 29.633 29.700 -0.051 0.000 0.750 324 E HN 0.496 nan 8.360 nan 0.000 0.458 325 A N 1.098 123.822 122.820 -0.159 0.000 1.897 325 A HA -0.124 4.204 4.320 0.013 0.000 0.215 325 A C 2.164 179.649 177.584 -0.165 0.000 1.181 325 A CA 0.836 52.794 52.037 -0.131 0.000 0.620 325 A CB -0.490 18.458 19.000 -0.087 0.000 0.821 325 A HN 0.126 nan 8.150 nan 0.000 0.443 326 I N -1.331 119.064 120.570 -0.292 0.000 2.264 326 I HA -0.279 3.898 4.170 0.013 0.000 0.248 326 I C 2.213 178.195 176.117 -0.224 0.000 1.111 326 I CA 1.461 62.564 61.300 -0.328 0.000 1.382 326 I CB -0.311 37.361 38.000 -0.546 0.000 1.060 326 I HN 0.403 nan 8.210 nan 0.000 0.418 327 F N 0.150 119.988 119.950 -0.186 0.000 2.234 327 F HA -0.086 4.449 4.527 0.012 0.000 0.296 327 F C 2.637 178.321 175.800 -0.193 0.000 1.089 327 F CA 0.407 58.272 58.000 -0.225 0.000 1.343 327 F CB -0.403 38.394 39.000 -0.340 0.000 1.040 327 F HN -0.001 nan 8.300 nan 0.000 0.498 328 A N 0.687 123.501 122.820 -0.010 0.000 1.908 328 A HA -0.208 4.119 4.320 0.013 0.000 0.218 328 A C 2.203 179.795 177.584 0.013 0.000 1.181 328 A CA 1.592 53.610 52.037 -0.032 0.000 0.627 328 A CB -0.653 18.408 19.000 0.103 0.000 0.818 328 A HN 0.320 nan 8.150 nan 0.000 0.445 329 M N -1.273 118.331 119.600 0.006 0.000 2.200 329 M HA -0.030 4.458 4.480 0.013 0.000 0.265 329 M C 2.200 178.515 176.300 0.024 0.000 1.066 329 M CA 1.055 56.355 55.300 -0.001 0.000 1.127 329 M CB -0.704 31.840 32.600 -0.094 0.000 1.379 329 M HN 0.438 nan 8.290 nan 0.000 0.420 330 L N 1.681 122.921 121.223 0.029 0.000 2.051 330 L HA -0.184 4.164 4.340 0.013 0.000 0.214 330 L C 2.633 179.517 176.870 0.023 0.000 1.076 330 L CA 2.219 57.073 54.840 0.024 0.000 0.758 330 L CB -0.854 41.231 42.059 0.044 0.000 0.890 330 L HN 0.253 nan 8.230 nan 0.000 0.433 331 A N -1.263 121.604 122.820 0.078 0.000 1.927 331 A HA -0.312 4.015 4.320 0.013 0.000 0.220 331 A C 2.399 180.045 177.584 0.103 0.000 1.185 331 A CA 2.363 54.471 52.037 0.119 0.000 0.639 331 A CB -1.221 17.949 19.000 0.282 0.000 0.820 331 A HN 0.595 nan 8.150 nan 0.000 0.451 332 S N -0.354 115.411 115.700 0.110 0.000 2.380 332 S HA -0.209 4.269 4.470 0.013 0.000 0.229 332 S C 1.661 176.302 174.600 0.068 0.000 1.043 332 S CA 1.724 59.977 58.200 0.088 0.000 1.038 332 S CB -0.602 62.647 63.200 0.081 0.000 0.872 332 S HN 0.860 nan 8.310 nan 0.000 0.456 333 I N -1.269 119.332 120.570 0.052 0.000 3.875 333 I HA 0.330 4.507 4.170 0.013 0.000 0.329 333 I C -0.272 175.887 176.117 0.070 0.000 1.295 333 I CA -0.115 61.224 61.300 0.065 0.000 1.129 333 I CB 0.165 38.200 38.000 0.058 0.000 1.008 333 I HN -0.061 nan 8.210 nan 0.000 0.413 334 V N 3.506 123.433 119.914 0.022 0.000 2.581 334 V HA 0.413 4.541 4.120 0.013 0.000 0.303 334 V C -0.414 175.721 176.094 0.069 0.000 1.041 334 V CA -0.445 61.834 62.300 -0.034 0.000 0.907 334 V CB 1.777 33.442 31.823 -0.262 0.000 0.994 334 V HN 0.663 nan 8.190 nan 0.000 0.442 335 N N 3.126 121.931 118.700 0.175 0.000 3.091 335 N HA 0.367 5.114 4.740 0.013 0.000 0.329 335 N C 0.557 176.224 175.510 0.263 0.000 1.430 335 N CA -0.644 52.520 53.050 0.190 0.000 0.755 335 N CB 0.645 39.246 38.487 0.189 0.000 1.626 335 N HN 0.443 nan 8.380 nan 0.000 0.614 336 K N -1.446 119.084 120.400 0.218 0.000 2.147 336 K HA -0.034 4.293 4.320 0.013 0.000 0.205 336 K C -0.041 176.713 176.600 0.256 0.000 1.049 336 K CA 1.670 58.090 56.287 0.222 0.000 0.936 336 K CB -0.199 32.382 32.500 0.136 0.000 0.722 336 K HN 0.410 nan 8.250 nan 0.000 0.446 337 D N 0.238 120.821 120.400 0.305 0.000 2.354 337 D HA 0.153 4.801 4.640 0.013 0.000 0.209 337 D C 0.897 177.407 176.300 0.351 0.000 1.015 337 D CA 0.936 55.126 54.000 0.317 0.000 0.867 337 D CB 1.046 42.050 40.800 0.340 0.000 0.933 337 D HN 0.466 nan 8.370 nan 0.000 0.520 338 G N 0.321 109.383 108.800 0.436 0.000 2.367 338 G HA2 0.378 4.346 3.960 0.013 0.000 0.272 338 G HA3 0.378 4.346 3.960 0.013 0.000 0.272 338 G C -2.108 172.886 174.900 0.157 0.000 1.271 338 G CA -0.486 44.670 45.100 0.094 0.000 0.893 338 G HN 0.178 nan 8.290 nan 0.000 0.485 339 L N -1.539 119.560 121.223 -0.207 0.000 2.434 339 L HA 0.876 5.224 4.340 0.013 0.000 0.260 339 L C -0.858 176.037 176.870 0.042 0.000 0.983 339 L CA -1.051 53.794 54.840 0.009 0.000 0.820 339 L CB 1.895 43.940 42.059 -0.023 0.000 1.361 339 L HN 0.632 nan 8.230 nan 0.000 0.410 340 L N 3.583 124.932 121.223 0.210 0.000 2.397 340 L HA 0.678 5.026 4.340 0.013 0.000 0.271 340 L C 0.146 177.093 176.870 0.128 0.000 1.148 340 L CA -0.340 54.643 54.840 0.238 0.000 0.825 340 L CB 1.526 43.706 42.059 0.202 0.000 1.117 340 L HN 0.756 nan 8.230 nan 0.000 0.456 341 V N 0.412 120.404 119.914 0.129 0.000 3.167 341 V HA 0.864 4.992 4.120 0.013 0.000 0.310 341 V C -0.035 176.112 176.094 0.088 0.000 1.207 341 V CA -0.633 61.722 62.300 0.091 0.000 1.059 341 V CB 1.510 33.385 31.823 0.086 0.000 1.079 341 V HN 1.045 nan 8.190 nan 0.000 0.446 342 A N 1.659 124.516 122.820 0.062 0.000 2.018 342 A HA -0.211 4.117 4.320 0.013 0.000 0.263 342 A C 0.733 178.345 177.584 0.048 0.000 1.361 342 A CA 1.083 53.149 52.037 0.049 0.000 0.737 342 A CB -2.325 16.708 19.000 0.055 0.000 1.189 342 A HN 1.742 nan 8.150 nan 0.000 0.304 343 N N -0.228 118.494 118.700 0.035 0.000 2.922 343 N HA -0.187 4.561 4.740 0.013 0.000 0.287 343 N C 1.483 177.022 175.510 0.049 0.000 1.009 343 N CA 2.143 55.214 53.050 0.035 0.000 0.867 343 N CB -0.723 37.776 38.487 0.021 0.000 0.930 343 N HN 2.272 nan 8.380 nan 0.000 0.604 344 G N -0.951 107.890 108.800 0.069 0.000 2.213 344 G HA2 -0.341 3.627 3.960 0.013 0.000 0.236 344 G HA3 -0.341 3.627 3.960 0.013 0.000 0.236 344 G C 0.791 175.748 174.900 0.096 0.000 0.991 344 G CA 0.594 45.743 45.100 0.081 0.000 0.629 344 G HN 0.745 nan 8.290 nan 0.000 0.517 345 S N -0.200 115.557 115.700 0.094 0.000 2.548 345 S HA 0.565 5.043 4.470 0.013 0.000 0.215 345 S C 1.125 175.825 174.600 0.166 0.000 0.976 345 S CA 0.996 59.260 58.200 0.107 0.000 0.908 345 S CB 0.844 64.088 63.200 0.073 0.000 0.781 345 S HN 1.737 nan 8.310 nan 0.000 0.519 346 G N 0.419 109.328 108.800 0.182 0.000 2.574 346 G HA2 0.634 4.602 3.960 0.013 0.000 0.299 346 G HA3 0.634 4.602 3.960 0.013 0.000 0.299 346 G C -1.858 173.207 174.900 0.276 0.000 1.298 346 G CA -0.930 44.314 45.100 0.240 0.000 0.952 346 G HN 0.249 nan 8.290 nan 0.000 0.477 347 F N 2.458 122.459 119.950 0.086 0.000 2.716 347 F HA 0.518 5.053 4.527 0.013 0.000 0.354 347 F C -0.625 175.217 175.800 0.070 0.000 1.168 347 F CA -0.874 57.171 58.000 0.076 0.000 1.045 347 F CB 1.595 40.629 39.000 0.057 0.000 1.311 347 F HN 0.416 nan 8.300 nan 0.000 0.477 348 V N 5.699 125.444 119.914 -0.281 0.000 2.583 348 V HA 0.447 4.575 4.120 0.013 0.000 0.287 348 V C 0.163 175.977 176.094 -0.468 0.000 1.051 348 V CA 0.201 62.373 62.300 -0.213 0.000 1.010 348 V CB 1.671 33.504 31.823 0.015 0.000 0.988 348 V HN 0.882 nan 8.190 nan 0.000 0.478 349 T N 3.548 117.984 114.554 -0.197 0.000 2.922 349 T HA 0.344 4.702 4.350 0.013 0.000 0.285 349 T C 1.015 175.682 174.700 -0.056 0.000 1.005 349 T CA -0.382 61.623 62.100 -0.157 0.000 1.061 349 T CB 1.192 70.103 68.868 0.072 0.000 1.007 349 T HN 0.704 nan 8.240 nan 0.000 0.502 350 R N 0.396 120.828 120.500 -0.113 0.000 2.075 350 R HA -0.091 4.257 4.340 0.013 0.000 0.232 350 R C 2.201 178.362 176.300 -0.231 0.000 1.126 350 R CA 1.272 57.163 56.100 -0.348 0.000 0.963 350 R CB -0.169 29.878 30.300 -0.422 0.000 0.858 350 R HN 0.854 nan 8.270 nan 0.000 0.435 351 E N -0.186 119.966 120.200 -0.080 0.000 2.208 351 E HA -0.176 4.182 4.350 0.013 0.000 0.193 351 E C 1.620 178.230 176.600 0.016 0.000 0.988 351 E CA 0.655 57.031 56.400 -0.041 0.000 0.828 351 E CB -0.079 29.621 29.700 -0.001 0.000 0.763 351 E HN 0.305 nan 8.360 nan 0.000 0.478 352 F N 1.018 120.943 119.950 -0.041 0.000 2.134 352 F HA -0.210 4.325 4.527 0.013 0.000 0.299 352 F C 1.915 177.702 175.800 -0.022 0.000 1.097 352 F CA 0.890 58.882 58.000 -0.013 0.000 1.264 352 F CB -0.277 38.727 39.000 0.006 0.000 1.001 352 F HN 0.019 nan 8.300 nan 0.000 0.479 353 L N 0.729 121.833 121.223 -0.199 0.000 2.131 353 L HA -0.119 4.229 4.340 0.013 0.000 0.210 353 L C 2.420 179.156 176.870 -0.224 0.000 1.092 353 L CA 1.553 56.245 54.840 -0.247 0.000 0.759 353 L CB -1.001 41.002 42.059 -0.094 0.000 0.903 353 L HN 0.110 nan 8.230 nan 0.000 0.435 354 R N -1.204 119.176 120.500 -0.200 0.000 2.236 354 R HA -0.024 4.323 4.340 0.013 0.000 0.208 354 R C 2.083 178.305 176.300 -0.129 0.000 1.036 354 R CA 0.995 57.010 56.100 -0.142 0.000 1.001 354 R CB -0.187 30.039 30.300 -0.124 0.000 0.896 354 R HN 0.470 nan 8.270 nan 0.000 0.464 355 S N -0.002 115.587 115.700 -0.185 0.000 2.603 355 S HA 0.108 4.586 4.470 0.013 0.000 0.220 355 S C 0.852 175.349 174.600 -0.172 0.000 0.967 355 S CA -0.071 58.038 58.200 -0.151 0.000 0.920 355 S CB -0.053 63.075 63.200 -0.119 0.000 0.773 355 S HN 0.084 nan 8.310 nan 0.000 0.529 356 L N 1.775 122.871 121.223 -0.211 0.000 2.453 356 L HA 0.344 4.692 4.340 0.013 0.000 0.261 356 L C 1.167 177.998 176.870 -0.065 0.000 1.179 356 L CA -0.609 54.130 54.840 -0.169 0.000 0.813 356 L CB 0.365 42.325 42.059 -0.165 0.000 1.110 356 L HN 0.193 nan 8.230 nan 0.000 0.466 357 R N 1.328 121.801 120.500 -0.046 0.000 2.643 357 R HA 0.094 4.442 4.340 0.013 0.000 0.270 357 R C -0.191 176.185 176.300 0.127 0.000 1.061 357 R CA -0.201 55.916 56.100 0.028 0.000 1.107 357 R CB 0.618 30.934 30.300 0.026 0.000 0.999 357 R HN 0.502 nan 8.270 nan 0.000 0.460 358 K N 3.075 123.524 120.400 0.081 0.000 2.219 358 K HA 0.099 4.427 4.320 0.013 0.000 0.258 358 K C -1.830 174.794 176.600 0.040 0.000 1.008 358 K CA -1.224 55.094 56.287 0.052 0.000 0.928 358 K CB 0.442 32.948 32.500 0.009 0.000 0.983 358 K HN 0.378 nan 8.250 nan 0.000 0.484 359 P HA 0.139 nan 4.420 nan 0.000 0.227 359 P C -0.407 176.731 177.300 -0.269 0.000 1.801 359 P CA 0.003 63.006 63.100 -0.161 0.000 0.971 359 P CB -0.042 31.546 31.700 -0.188 0.000 1.653 360 F N 0.561 120.420 119.950 -0.152 0.000 2.219 360 F HA -0.085 4.450 4.527 0.013 0.000 0.294 360 F C 2.534 178.366 175.800 0.053 0.000 1.086 360 F CA 1.473 59.319 58.000 -0.258 0.000 1.330 360 F CB -0.684 38.013 39.000 -0.505 0.000 1.047 360 F HN 0.043 nan 8.300 nan 0.000 0.495 361 S N -0.874 114.942 115.700 0.194 0.000 2.461 361 S HA -0.119 4.359 4.470 0.013 0.000 0.228 361 S C 1.491 176.155 174.600 0.107 0.000 1.005 361 S CA 0.978 59.260 58.200 0.136 0.000 0.942 361 S CB -0.449 62.777 63.200 0.044 0.000 0.776 361 S HN 0.192 nan 8.310 nan 0.000 0.514 362 D N 1.693 122.139 120.400 0.077 0.000 2.182 362 D HA -0.040 4.608 4.640 0.013 0.000 0.201 362 D C 1.693 178.044 176.300 0.085 0.000 0.986 362 D CA 0.854 54.885 54.000 0.051 0.000 0.847 362 D CB -0.200 40.604 40.800 0.008 0.000 0.942 362 D HN 0.485 nan 8.370 nan 0.000 0.467 363 I N 0.409 121.073 120.570 0.157 0.000 3.462 363 I HA 0.012 4.189 4.170 0.013 0.000 0.290 363 I C 1.745 177.990 176.117 0.213 0.000 1.236 363 I CA 0.414 61.832 61.300 0.196 0.000 1.418 363 I CB -0.115 38.023 38.000 0.229 0.000 1.102 363 I HN -0.092 nan 8.210 nan 0.000 0.441 364 I N 0.071 120.790 120.570 0.248 0.000 2.716 364 I HA -0.032 4.146 4.170 0.013 0.000 0.259 364 I C 2.125 178.365 176.117 0.205 0.000 1.172 364 I CA 1.279 62.706 61.300 0.211 0.000 1.478 364 I CB -0.468 37.688 38.000 0.260 0.000 1.104 364 I HN 0.004 nan 8.210 nan 0.000 0.439 365 E N 1.880 122.165 120.200 0.142 0.000 2.058 365 E HA -0.118 4.240 4.350 0.013 0.000 0.194 365 E C -0.478 176.214 176.600 0.152 0.000 0.997 365 E CA 1.840 58.315 56.400 0.125 0.000 0.801 365 E CB -1.490 28.241 29.700 0.053 0.000 0.746 365 E HN 0.401 nan 8.360 nan 0.000 0.450 366 P HA -0.115 nan 4.420 nan 0.000 0.228 366 P C 0.516 177.842 177.300 0.043 0.000 1.151 366 P CA 1.231 64.369 63.100 0.062 0.000 0.770 366 P CB 0.108 31.819 31.700 0.018 0.000 0.786 367 K N -1.475 118.934 120.400 0.014 0.000 2.128 367 K HA 0.068 4.395 4.320 0.013 0.000 0.202 367 K C 1.965 178.599 176.600 0.058 0.000 1.050 367 K CA 0.926 57.166 56.287 -0.078 0.000 0.966 367 K CB -1.135 31.217 32.500 -0.246 0.000 0.759 367 K HN 0.192 nan 8.250 nan 0.000 0.454 368 F N 2.534 122.501 119.950 0.029 0.000 2.126 368 F HA -0.182 4.353 4.527 0.014 0.000 0.299 368 F C 2.452 178.295 175.800 0.072 0.000 1.096 368 F CA 1.550 59.584 58.000 0.056 0.000 1.255 368 F CB -0.146 38.879 39.000 0.041 0.000 0.997 368 F HN 0.149 nan 8.300 nan 0.000 0.479 369 E N -0.808 119.544 120.200 0.253 0.000 2.110 369 E HA -0.235 4.123 4.350 0.013 0.000 0.193 369 E C 1.963 178.653 176.600 0.149 0.000 0.988 369 E CA 1.178 57.680 56.400 0.169 0.000 0.804 369 E CB -0.285 29.494 29.700 0.132 0.000 0.745 369 E HN 0.452 nan 8.360 nan 0.000 0.458 370 F N 0.666 120.632 119.950 0.026 0.000 2.206 370 F HA -0.055 4.479 4.527 0.012 0.000 0.298 370 F C 1.984 177.816 175.800 0.054 0.000 1.090 370 F CA 1.298 59.308 58.000 0.017 0.000 1.323 370 F CB -0.151 38.820 39.000 -0.048 0.000 1.028 370 F HN -0.037 nan 8.300 nan 0.000 0.492 371 A N -0.128 122.752 122.820 0.100 0.000 1.929 371 A HA -0.035 4.293 4.320 0.013 0.000 0.216 371 A C 2.256 179.836 177.584 -0.006 0.000 1.176 371 A CA 1.566 53.626 52.037 0.039 0.000 0.628 371 A CB -1.275 17.747 19.000 0.037 0.000 0.816 371 A HN 0.268 nan 8.150 nan 0.000 0.444 372 V N 0.306 120.228 119.914 0.013 0.000 2.295 372 V HA -0.288 3.840 4.120 0.013 0.000 0.246 372 V C 2.468 178.537 176.094 -0.040 0.000 1.049 372 V CA 2.386 64.697 62.300 0.018 0.000 1.024 372 V CB -0.680 31.185 31.823 0.071 0.000 0.648 372 V HN 0.539 nan 8.190 nan 0.000 0.447 373 K N -0.831 119.524 120.400 -0.076 0.000 2.009 373 K HA -0.232 4.096 4.320 0.013 0.000 0.210 373 K C 2.115 178.602 176.600 -0.187 0.000 1.049 373 K CA 2.139 58.351 56.287 -0.125 0.000 0.929 373 K CB -0.452 31.966 32.500 -0.138 0.000 0.714 373 K HN 0.373 nan 8.250 nan 0.000 0.440 374 F N 2.746 122.400 119.950 -0.493 0.000 2.095 374 F HA -0.249 4.285 4.527 0.011 0.000 0.298 374 F C 1.886 177.518 175.800 -0.279 0.000 1.104 374 F CA 1.559 59.258 58.000 -0.502 0.000 1.232 374 F CB -0.320 38.258 39.000 -0.703 0.000 0.987 374 F HN 0.068 nan 8.300 nan 0.000 0.475 375 N N 0.454 119.070 118.700 -0.140 0.000 2.289 375 N HA -0.123 4.625 4.740 0.013 0.000 0.184 375 N C 1.869 177.274 175.510 -0.176 0.000 1.016 375 N CA 1.147 54.109 53.050 -0.148 0.000 0.872 375 N CB -0.657 37.812 38.487 -0.029 0.000 0.973 375 N HN 0.393 nan 8.380 nan 0.000 0.433 376 A N 0.516 123.239 122.820 -0.162 0.000 2.070 376 A HA -0.020 4.308 4.320 0.013 0.000 0.220 376 A C 2.036 179.516 177.584 -0.173 0.000 1.159 376 A CA 0.621 52.579 52.037 -0.131 0.000 0.656 376 A CB -0.523 18.418 19.000 -0.100 0.000 0.800 376 A HN 0.258 nan 8.150 nan 0.000 0.453 377 L N -1.464 119.588 121.223 -0.284 0.000 2.622 377 L HA -0.026 4.322 4.340 0.013 0.000 0.233 377 L C 0.849 177.537 176.870 -0.303 0.000 1.156 377 L CA 0.507 55.149 54.840 -0.329 0.000 0.866 377 L CB -0.357 41.402 42.059 -0.500 0.000 0.980 377 L HN 0.380 nan 8.230 nan 0.000 0.448 378 E N -0.305 119.764 120.200 -0.218 0.000 2.586 378 E HA -0.217 4.141 4.350 0.013 0.000 0.259 378 E C -0.275 176.281 176.600 -0.073 0.000 1.107 378 E CA 0.294 56.636 56.400 -0.098 0.000 0.754 378 E CB -1.346 28.357 29.700 0.005 0.000 1.335 378 E HN 0.149 nan 8.360 nan 0.000 0.411 379 L N 1.043 122.122 121.223 -0.241 0.000 2.426 379 L HA 0.262 4.610 4.340 0.013 0.000 0.271 379 L C 0.875 177.708 176.870 -0.062 0.000 1.169 379 L CA 0.684 55.403 54.840 -0.202 0.000 0.836 379 L CB 0.605 42.441 42.059 -0.373 0.000 1.112 379 L HN 0.213 nan 8.230 nan 0.000 0.465 380 D N -0.341 120.063 120.400 0.006 0.000 2.449 380 D HA 0.210 4.858 4.640 0.013 0.000 0.250 380 D C 0.359 176.624 176.300 -0.058 0.000 1.050 380 D CA -0.572 53.425 54.000 -0.005 0.000 1.024 380 D CB 0.572 41.373 40.800 0.001 0.000 1.218 380 D HN 0.390 nan 8.370 nan 0.000 0.566 381 D N -0.335 120.039 120.400 -0.044 0.000 2.133 381 D HA -0.217 4.431 4.640 0.013 0.000 0.192 381 D C 1.988 178.037 176.300 -0.418 0.000 1.001 381 D CA 2.415 56.346 54.000 -0.115 0.000 0.844 381 D CB -0.354 40.582 40.800 0.227 0.000 0.944 381 D HN 0.532 nan 8.370 nan 0.000 0.447 382 S N 0.888 116.261 115.700 -0.545 0.000 2.382 382 S HA -0.159 4.319 4.470 0.013 0.000 0.228 382 S C 1.515 175.897 174.600 -0.364 0.000 1.027 382 S CA 1.073 58.794 58.200 -0.798 0.000 0.991 382 S CB -0.174 62.453 63.200 -0.955 0.000 0.823 382 S HN 0.116 nan 8.310 nan 0.000 0.469 383 D N 2.114 122.477 120.400 -0.061 0.000 2.097 383 D HA -0.021 4.627 4.640 0.013 0.000 0.195 383 D C 2.094 178.388 176.300 -0.009 0.000 0.989 383 D CA 1.119 55.162 54.000 0.072 0.000 0.827 383 D CB -0.481 40.366 40.800 0.077 0.000 0.966 383 D HN 0.373 nan 8.370 nan 0.000 0.456 384 L N 1.083 122.239 121.223 -0.111 0.000 2.042 384 L HA -0.192 4.156 4.340 0.013 0.000 0.210 384 L C 2.702 179.467 176.870 -0.175 0.000 1.076 384 L CA 1.137 55.937 54.840 -0.066 0.000 0.749 384 L CB -0.497 41.503 42.059 -0.098 0.000 0.893 384 L HN -0.026 nan 8.230 nan 0.000 0.432 385 A N 0.291 122.774 122.820 -0.562 0.000 1.884 385 A HA -0.258 4.070 4.320 0.013 0.000 0.219 385 A C 2.248 179.880 177.584 0.080 0.000 1.197 385 A CA 2.016 53.816 52.037 -0.394 0.000 0.637 385 A CB -0.923 17.905 19.000 -0.286 0.000 0.827 385 A HN 0.376 nan 8.150 nan 0.000 0.450 386 L N -2.477 118.787 121.223 0.067 0.000 2.017 386 L HA -0.153 4.194 4.340 0.013 0.000 0.208 386 L C 2.475 179.491 176.870 0.243 0.000 1.073 386 L CA 1.626 56.567 54.840 0.168 0.000 0.745 386 L CB -0.536 41.612 42.059 0.148 0.000 0.894 386 L HN 0.490 nan 8.230 nan 0.000 0.432 387 F N 0.655 120.665 119.950 0.100 0.000 2.095 387 F HA -0.292 4.243 4.527 0.014 0.000 0.298 387 F C 2.327 178.204 175.800 0.127 0.000 1.104 387 F CA 1.557 59.634 58.000 0.129 0.000 1.232 387 F CB -0.097 38.987 39.000 0.141 0.000 0.987 387 F HN -0.088 nan 8.300 nan 0.000 0.475 388 I N 0.647 121.273 120.570 0.092 0.000 2.252 388 I HA -0.231 3.947 4.170 0.013 0.000 0.245 388 I C 2.795 179.014 176.117 0.170 0.000 1.102 388 I CA 1.354 62.673 61.300 0.031 0.000 1.385 388 I CB -2.281 35.712 38.000 -0.011 0.000 1.064 388 I HN 0.215 nan 8.210 nan 0.000 0.414 389 A N 1.185 124.210 122.820 0.342 0.000 1.917 389 A HA -0.217 4.110 4.320 0.013 0.000 0.219 389 A C 2.563 180.220 177.584 0.122 0.000 1.182 389 A CA 2.489 54.682 52.037 0.260 0.000 0.633 389 A CB -0.889 18.247 19.000 0.227 0.000 0.819 389 A HN 0.438 nan 8.150 nan 0.000 0.448 390 A N -0.536 122.328 122.820 0.073 0.000 1.969 390 A HA -0.018 4.310 4.320 0.013 0.000 0.218 390 A C 2.089 179.636 177.584 -0.061 0.000 1.169 390 A CA 1.430 53.481 52.037 0.023 0.000 0.635 390 A CB -0.544 18.477 19.000 0.035 0.000 0.810 390 A HN 0.511 nan 8.150 nan 0.000 0.445 391 I N -0.429 120.039 120.570 -0.170 0.000 2.394 391 I HA -0.216 3.962 4.170 0.013 0.000 0.251 391 I C 2.141 178.241 176.117 -0.030 0.000 1.136 391 I CA 1.060 62.265 61.300 -0.158 0.000 1.425 391 I CB -0.176 37.671 38.000 -0.255 0.000 1.079 391 I HN 0.318 nan 8.210 nan 0.000 0.425 392 I N -0.086 120.495 120.570 0.019 0.000 2.277 392 I HA -0.148 4.030 4.170 0.013 0.000 0.243 392 I C 0.817 177.002 176.117 0.113 0.000 1.094 392 I CA 0.802 62.141 61.300 0.065 0.000 1.393 392 I CB 0.011 38.032 38.000 0.036 0.000 1.078 392 I HN 0.019 nan 8.210 nan 0.000 0.417 393 L N 2.125 123.415 121.223 0.112 0.000 2.387 393 L HA 0.170 4.517 4.340 0.013 0.000 0.267 393 L C -0.528 176.400 176.870 0.096 0.000 1.197 393 L CA -0.130 54.795 54.840 0.142 0.000 1.070 393 L CB 0.504 42.658 42.059 0.158 0.000 1.349 393 L HN 0.297 nan 8.230 nan 0.000 0.422 394 C N 1.228 120.578 119.300 0.083 0.000 2.397 394 C HA 0.570 5.038 4.460 0.013 0.000 0.325 394 C C 1.604 176.616 174.990 0.037 0.000 1.201 394 C CA -0.631 58.418 59.018 0.051 0.000 1.377 394 C CB 0.684 28.447 27.740 0.038 0.000 2.038 394 C HN 0.875 nan 8.230 nan 0.000 0.457 395 G N 2.789 111.606 108.800 0.028 0.000 2.848 395 G HA2 -0.014 3.954 3.960 0.013 0.000 0.208 395 G HA3 -0.014 3.954 3.960 0.013 0.000 0.208 395 G C 0.714 175.609 174.900 -0.009 0.000 1.152 395 G CA 0.537 45.646 45.100 0.014 0.000 0.789 395 G HN 0.867 nan 8.290 nan 0.000 0.531 396 D N 0.203 120.590 120.400 -0.021 0.000 2.350 396 D HA 0.038 4.686 4.640 0.013 0.000 0.213 396 D C 0.893 177.130 176.300 -0.104 0.000 1.031 396 D CA -0.036 53.935 54.000 -0.047 0.000 0.861 396 D CB 0.309 41.086 40.800 -0.037 0.000 0.926 396 D HN 0.021 nan 8.370 nan 0.000 0.520 397 R N 2.040 122.465 120.500 -0.124 0.000 2.585 397 R HA 0.166 4.514 4.340 0.013 0.000 0.275 397 R C -2.248 173.857 176.300 -0.326 0.000 1.018 397 R CA -1.598 54.332 56.100 -0.283 0.000 1.072 397 R CB -0.970 29.218 30.300 -0.186 0.000 0.953 397 R HN 0.022 nan 8.270 nan 0.000 0.419 398 P HA 0.054 nan 4.420 nan 0.000 0.266 398 P C 0.580 177.779 177.300 -0.168 0.000 1.195 398 P CA 0.492 63.404 63.100 -0.313 0.000 0.768 398 P CB 0.532 32.024 31.700 -0.348 0.000 0.838 399 G N 1.704 110.467 108.800 -0.062 0.000 2.153 399 G HA2 -0.262 3.706 3.960 0.013 0.000 0.252 399 G HA3 -0.262 3.706 3.960 0.013 0.000 0.252 399 G C 0.017 174.926 174.900 0.014 0.000 0.994 399 G CA -0.392 44.709 45.100 0.001 0.000 0.698 399 G HN 0.470 nan 8.290 nan 0.000 0.521 400 L N -0.380 120.839 121.223 -0.006 0.000 2.456 400 L HA 0.351 4.699 4.340 0.013 0.000 0.272 400 L C 1.962 178.850 176.870 0.030 0.000 1.189 400 L CA 0.317 55.166 54.840 0.015 0.000 0.846 400 L CB 0.961 43.022 42.059 0.003 0.000 1.111 400 L HN 0.401 nan 8.230 nan 0.000 0.475 401 M N 2.659 122.294 119.600 0.058 0.000 2.171 401 M HA -0.018 4.470 4.480 0.013 0.000 0.260 401 M C 0.974 177.297 176.300 0.039 0.000 1.087 401 M CA 1.380 56.720 55.300 0.066 0.000 1.154 401 M CB 0.161 32.842 32.600 0.136 0.000 1.331 401 M HN 0.501 nan 8.290 nan 0.000 0.431 402 N N 1.034 119.761 118.700 0.044 0.000 3.331 402 N HA 0.138 4.886 4.740 0.013 0.000 0.303 402 N C 0.612 176.130 175.510 0.013 0.000 1.326 402 N CA -0.058 53.004 53.050 0.020 0.000 1.207 402 N CB 0.088 38.586 38.487 0.018 0.000 1.477 402 N HN 0.199 nan 8.380 nan 0.000 0.541 403 V N 1.822 121.741 119.914 0.009 0.000 2.250 403 V HA -0.222 3.906 4.120 0.013 0.000 0.250 403 V C -0.594 175.504 176.094 0.007 0.000 1.060 403 V CA 1.880 64.184 62.300 0.006 0.000 1.030 403 V CB -1.356 30.467 31.823 0.001 0.000 0.643 403 V HN 0.424 nan 8.190 nan 0.000 0.445 404 P HA -0.133 nan 4.420 nan 0.000 0.217 404 P C 1.713 179.016 177.300 0.004 0.000 1.150 404 P CA 1.315 64.417 63.100 0.003 0.000 0.832 404 P CB -0.055 31.644 31.700 -0.002 0.000 0.787 405 R N 0.092 120.594 120.500 0.003 0.000 2.073 405 R HA -0.101 4.247 4.340 0.013 0.000 0.234 405 R C 1.893 178.201 176.300 0.014 0.000 1.134 405 R CA 1.562 57.664 56.100 0.003 0.000 0.952 405 R CB -1.341 28.958 30.300 -0.001 0.000 0.850 405 R HN -0.046 nan 8.270 nan 0.000 0.433 406 V N 1.062 120.987 119.914 0.019 0.000 2.343 406 V HA -0.215 3.913 4.120 0.013 0.000 0.247 406 V C 2.070 178.187 176.094 0.039 0.000 1.051 406 V CA 2.193 64.514 62.300 0.035 0.000 1.036 406 V CB -0.537 31.309 31.823 0.039 0.000 0.654 406 V HN 0.433 nan 8.190 nan 0.000 0.451 407 E N 0.202 120.419 120.200 0.027 0.000 2.110 407 E HA -0.198 4.160 4.350 0.013 0.000 0.193 407 E C 2.339 178.955 176.600 0.027 0.000 0.988 407 E CA 1.278 57.694 56.400 0.028 0.000 0.804 407 E CB -0.300 29.412 29.700 0.020 0.000 0.745 407 E HN 0.619 nan 8.360 nan 0.000 0.458 408 A N 1.030 123.860 122.820 0.017 0.000 1.877 408 A HA -0.173 4.155 4.320 0.013 0.000 0.216 408 A C 2.146 179.733 177.584 0.006 0.000 1.186 408 A CA 1.123 53.163 52.037 0.006 0.000 0.620 408 A CB -0.530 18.467 19.000 -0.005 0.000 0.822 408 A HN 0.130 nan 8.150 nan 0.000 0.443 409 I N -0.666 119.917 120.570 0.022 0.000 2.179 409 I HA -0.296 3.882 4.170 0.013 0.000 0.242 409 I C 2.785 178.940 176.117 0.064 0.000 1.088 409 I CA 1.768 63.090 61.300 0.038 0.000 1.357 409 I CB -0.380 37.663 38.000 0.072 0.000 1.051 409 I HN 0.518 nan 8.210 nan 0.000 0.409 410 Q N 0.934 120.779 119.800 0.076 0.000 2.030 410 Q HA -0.308 4.040 4.340 0.013 0.000 0.204 410 Q C 2.017 178.073 176.000 0.094 0.000 0.986 410 Q CA 2.108 57.969 55.803 0.096 0.000 0.843 410 Q CB -0.185 28.603 28.738 0.084 0.000 0.904 410 Q HN 0.394 nan 8.270 nan 0.000 0.420 411 D N -0.747 119.693 120.400 0.068 0.000 2.248 411 D HA -0.208 4.440 4.640 0.013 0.000 0.191 411 D C 1.689 178.011 176.300 0.037 0.000 1.013 411 D CA 2.138 56.173 54.000 0.059 0.000 0.883 411 D CB -0.077 40.740 40.800 0.029 0.000 0.915 411 D HN 0.384 nan 8.370 nan 0.000 0.448 412 T N 0.498 115.045 114.554 -0.013 0.000 2.770 412 T HA -0.048 4.310 4.350 0.013 0.000 0.263 412 T C 2.285 176.980 174.700 -0.008 0.000 1.039 412 T CA 0.732 62.767 62.100 -0.108 0.000 1.142 412 T CB -0.169 68.534 68.868 -0.276 0.000 0.868 412 T HN 0.198 nan 8.240 nan 0.000 0.435 413 I N 0.903 121.554 120.570 0.135 0.000 2.264 413 I HA -0.148 4.030 4.170 0.013 0.000 0.248 413 I C 2.244 178.508 176.117 0.246 0.000 1.111 413 I CA 1.158 62.631 61.300 0.288 0.000 1.382 413 I CB -0.453 37.704 38.000 0.262 0.000 1.060 413 I HN 0.185 nan 8.210 nan 0.000 0.418 414 L N -0.097 121.255 121.223 0.215 0.000 2.027 414 L HA -0.179 4.169 4.340 0.013 0.000 0.206 414 L C 2.772 179.751 176.870 0.182 0.000 1.074 414 L CA 1.277 56.293 54.840 0.295 0.000 0.745 414 L CB -0.620 41.636 42.059 0.328 0.000 0.898 414 L HN 0.120 nan 8.230 nan 0.000 0.433 415 R N -0.001 120.552 120.500 0.090 0.000 2.115 415 R HA -0.257 4.091 4.340 0.013 0.000 0.239 415 R C 2.357 178.673 176.300 0.026 0.000 1.133 415 R CA 1.960 58.067 56.100 0.010 0.000 0.935 415 R CB -0.593 29.695 30.300 -0.022 0.000 0.853 415 R HN 0.413 nan 8.270 nan 0.000 0.433 416 A N 0.729 123.599 122.820 0.083 0.000 1.930 416 A HA -0.145 4.183 4.320 0.013 0.000 0.217 416 A C 2.042 179.763 177.584 0.228 0.000 1.175 416 A CA 1.004 53.134 52.037 0.156 0.000 0.627 416 A CB -0.484 18.664 19.000 0.247 0.000 0.815 416 A HN 0.285 nan 8.150 nan 0.000 0.443 417 L N 0.271 121.628 121.223 0.224 0.000 2.043 417 L HA -0.210 4.138 4.340 0.013 0.000 0.212 417 L C 2.229 179.186 176.870 0.145 0.000 1.075 417 L CA 2.780 57.783 54.840 0.271 0.000 0.752 417 L CB -0.682 41.627 42.059 0.416 0.000 0.891 417 L HN 0.619 nan 8.230 nan 0.000 0.432 418 E N -1.556 118.524 120.200 -0.200 0.000 2.072 418 E HA -0.270 4.088 4.350 0.013 0.000 0.191 418 E C 2.153 178.670 176.600 -0.138 0.000 0.985 418 E CA 1.224 57.288 56.400 -0.559 0.000 0.801 418 E CB -0.364 28.665 29.700 -1.119 0.000 0.750 418 E HN 0.502 nan 8.360 nan 0.000 0.452 419 F N 1.016 120.889 119.950 -0.128 0.000 2.046 419 F HA -0.270 4.264 4.527 0.011 0.000 0.297 419 F C 2.400 178.211 175.800 0.019 0.000 1.123 419 F CA 2.442 60.419 58.000 -0.039 0.000 1.199 419 F CB -0.721 38.286 39.000 0.011 0.000 0.972 419 F HN 0.176 nan 8.300 nan 0.000 0.474 420 H N 0.330 119.587 119.070 0.312 0.000 2.289 420 H HA -0.219 4.344 4.556 0.012 0.000 0.294 420 H C 2.159 177.531 175.328 0.073 0.000 1.095 420 H CA 2.734 58.901 56.048 0.199 0.000 1.256 420 H CB -0.672 29.195 29.762 0.175 0.000 1.359 420 H HN 0.370 nan 8.280 nan 0.000 0.487 421 L N 0.179 121.432 121.223 0.049 0.000 2.046 421 L HA -0.217 4.131 4.340 0.013 0.000 0.208 421 L C 2.583 179.420 176.870 -0.054 0.000 1.077 421 L CA 1.832 56.678 54.840 0.011 0.000 0.747 421 L CB -0.596 41.501 42.059 0.062 0.000 0.896 421 L HN 0.565 nan 8.230 nan 0.000 0.432 422 Q N -0.416 119.311 119.800 -0.123 0.000 2.451 422 Q HA 0.019 4.367 4.340 0.013 0.000 0.206 422 Q C 1.886 177.753 176.000 -0.223 0.000 0.947 422 Q CA 0.895 56.601 55.803 -0.162 0.000 0.937 422 Q CB 0.054 28.683 28.738 -0.182 0.000 1.025 422 Q HN 0.410 nan 8.270 nan 0.000 0.511 423 A N 1.548 124.200 122.820 -0.280 0.000 1.956 423 A HA -0.025 4.303 4.320 0.013 0.000 0.212 423 A C 1.804 179.238 177.584 -0.250 0.000 1.188 423 A CA 0.966 52.835 52.037 -0.280 0.000 0.675 423 A CB -0.204 18.611 19.000 -0.309 0.000 0.845 423 A HN 0.398 nan 8.150 nan 0.000 0.455 424 N N -0.697 117.813 118.700 -0.317 0.000 2.353 424 N HA -0.015 4.733 4.740 0.013 0.000 0.185 424 N C -0.025 175.187 175.510 -0.498 0.000 1.098 424 N CA 0.352 53.161 53.050 -0.401 0.000 0.872 424 N CB 0.038 38.159 38.487 -0.610 0.000 0.970 424 N HN 0.481 nan 8.380 nan 0.000 0.467 425 H N -0.922 118.032 119.070 -0.193 0.000 2.597 425 H HA 0.226 4.790 4.556 0.013 0.000 0.225 425 H C -2.019 173.232 175.328 -0.128 0.000 1.422 425 H CA -1.108 54.855 56.048 -0.142 0.000 1.335 425 H CB 1.484 31.171 29.762 -0.126 0.000 1.783 425 H HN 0.210 nan 8.280 nan 0.000 0.513 426 P HA -0.127 nan 4.420 nan 0.000 0.219 426 P C 0.902 178.159 177.300 -0.071 0.000 1.146 426 P CA 1.334 64.380 63.100 -0.090 0.000 0.808 426 P CB 0.499 32.138 31.700 -0.101 0.000 0.779 427 D N -1.761 118.610 120.400 -0.049 0.000 2.417 427 D HA 0.140 4.788 4.640 0.013 0.000 0.207 427 D C 0.646 176.927 176.300 -0.032 0.000 1.075 427 D CA 0.078 54.052 54.000 -0.044 0.000 0.851 427 D CB 0.078 40.856 40.800 -0.036 0.000 0.976 427 D HN 0.030 nan 8.370 nan 0.000 0.505 428 A N 1.772 124.587 122.820 -0.008 0.000 2.437 428 A HA 0.151 4.479 4.320 0.013 0.000 0.303 428 A C 1.114 178.666 177.584 -0.053 0.000 1.324 428 A CA -0.149 51.881 52.037 -0.013 0.000 0.983 428 A CB 0.315 19.314 19.000 -0.003 0.000 1.142 428 A HN 0.055 nan 8.150 nan 0.000 0.541 429 Q N 2.126 121.863 119.800 -0.105 0.000 2.350 429 Q HA 0.109 4.456 4.340 0.013 0.000 0.225 429 Q C -0.367 175.383 176.000 -0.416 0.000 0.878 429 Q CA 0.680 56.324 55.803 -0.265 0.000 0.935 429 Q CB 0.214 28.750 28.738 -0.338 0.000 1.099 429 Q HN 0.868 nan 8.270 nan 0.000 0.527 430 Y N -0.030 120.278 120.300 0.013 0.000 2.636 430 Y HA 0.115 4.671 4.550 0.011 0.000 0.260 430 Y C 1.230 177.141 175.900 0.019 0.000 1.177 430 Y CA -0.511 57.605 58.100 0.026 0.000 1.209 430 Y CB 0.876 39.342 38.460 0.010 0.000 1.166 430 Y HN 0.148 nan 8.280 nan 0.000 0.531 431 L N -0.256 121.021 121.223 0.090 0.000 2.017 431 L HA -0.204 4.144 4.340 0.013 0.000 0.208 431 L C 2.142 179.067 176.870 0.091 0.000 1.073 431 L CA 1.853 56.705 54.840 0.021 0.000 0.745 431 L CB -0.847 41.159 42.059 -0.088 0.000 0.894 431 L HN 0.293 nan 8.230 nan 0.000 0.432 432 F N 1.765 121.716 119.950 0.002 0.000 2.046 432 F HA -0.115 4.415 4.527 0.004 0.000 0.297 432 F C -0.523 175.328 175.800 0.085 0.000 1.123 432 F CA 1.928 59.957 58.000 0.049 0.000 1.199 432 F CB -1.871 37.163 39.000 0.056 0.000 0.972 432 F HN 0.178 nan 8.300 nan 0.000 0.474 433 P HA -0.190 nan 4.420 nan 0.000 0.219 433 P C 1.201 178.483 177.300 -0.031 0.000 1.146 433 P CA 1.874 64.950 63.100 -0.040 0.000 0.808 433 P CB -0.190 31.583 31.700 0.122 0.000 0.779 434 K N -0.248 120.163 120.400 0.018 0.000 2.002 434 K HA -0.079 4.249 4.320 0.013 0.000 0.209 434 K C 2.322 178.915 176.600 -0.011 0.000 1.048 434 K CA 1.111 57.396 56.287 -0.002 0.000 0.930 434 K CB -0.675 31.816 32.500 -0.014 0.000 0.714 434 K HN 0.111 nan 8.250 nan 0.000 0.438 435 L N 1.055 122.257 121.223 -0.034 0.000 2.042 435 L HA -0.217 4.131 4.340 0.013 0.000 0.210 435 L C 2.313 179.255 176.870 0.119 0.000 1.076 435 L CA 1.329 56.183 54.840 0.023 0.000 0.749 435 L CB -0.559 41.514 42.059 0.023 0.000 0.893 435 L HN 0.303 nan 8.230 nan 0.000 0.432 436 L N -0.666 120.515 121.223 -0.070 0.000 2.127 436 L HA -0.261 4.086 4.340 0.013 0.000 0.211 436 L C 2.607 179.505 176.870 0.047 0.000 1.089 436 L CA 1.160 55.966 54.840 -0.056 0.000 0.757 436 L CB -0.499 41.437 42.059 -0.206 0.000 0.899 436 L HN 0.336 nan 8.230 nan 0.000 0.434 437 Q N 0.434 120.264 119.800 0.049 0.000 2.119 437 Q HA -0.161 4.187 4.340 0.013 0.000 0.201 437 Q C 2.108 178.203 176.000 0.157 0.000 0.972 437 Q CA 1.410 57.260 55.803 0.079 0.000 0.847 437 Q CB 0.053 28.824 28.738 0.056 0.000 0.903 437 Q HN 0.132 nan 8.270 nan 0.000 0.433 438 K N -0.207 120.329 120.400 0.227 0.000 2.152 438 K HA -0.113 4.215 4.320 0.013 0.000 0.206 438 K C 1.990 178.831 176.600 0.402 0.000 1.048 438 K CA 1.397 57.916 56.287 0.387 0.000 0.933 438 K CB -0.305 32.487 32.500 0.486 0.000 0.721 438 K HN 0.389 nan 8.250 nan 0.000 0.447 439 M N -0.073 119.723 119.600 0.326 0.000 2.123 439 M HA -0.094 4.394 4.480 0.013 0.000 0.263 439 M C 2.313 178.680 176.300 0.113 0.000 1.069 439 M CA 1.586 57.000 55.300 0.191 0.000 1.133 439 M CB -0.345 32.315 32.600 0.100 0.000 1.356 439 M HN 0.127 nan 8.290 nan 0.000 0.415 440 A N 0.366 123.247 122.820 0.102 0.000 1.908 440 A HA -0.224 4.104 4.320 0.013 0.000 0.218 440 A C 1.723 179.356 177.584 0.082 0.000 1.181 440 A CA 2.242 54.322 52.037 0.073 0.000 0.627 440 A CB -0.881 18.155 19.000 0.060 0.000 0.818 440 A HN 0.403 nan 8.150 nan 0.000 0.445 441 D N -0.152 120.325 120.400 0.128 0.000 2.097 441 D HA -0.113 4.535 4.640 0.013 0.000 0.195 441 D C 1.923 178.255 176.300 0.053 0.000 0.989 441 D CA 0.993 55.079 54.000 0.143 0.000 0.827 441 D CB -0.361 40.607 40.800 0.280 0.000 0.966 441 D HN 0.438 nan 8.370 nan 0.000 0.456 442 L N 0.118 121.348 121.223 0.011 0.000 2.042 442 L HA -0.190 4.158 4.340 0.013 0.000 0.210 442 L C 2.574 179.421 176.870 -0.038 0.000 1.076 442 L CA 1.042 55.795 54.840 -0.146 0.000 0.749 442 L CB -0.159 41.834 42.059 -0.110 0.000 0.893 442 L HN -0.042 nan 8.230 nan 0.000 0.432 443 R N -0.475 120.032 120.500 0.012 0.000 2.103 443 R HA -0.260 4.088 4.340 0.013 0.000 0.234 443 R C 2.372 178.692 176.300 0.034 0.000 1.132 443 R CA 1.886 58.005 56.100 0.032 0.000 0.925 443 R CB -0.378 29.943 30.300 0.035 0.000 0.842 443 R HN 0.147 nan 8.270 nan 0.000 0.430 444 Q N 0.316 120.133 119.800 0.029 0.000 2.096 444 Q HA -0.201 4.147 4.340 0.013 0.000 0.208 444 Q C 1.927 177.939 176.000 0.019 0.000 0.993 444 Q CA 1.748 57.567 55.803 0.027 0.000 0.862 444 Q CB -0.473 28.284 28.738 0.032 0.000 0.915 444 Q HN 0.307 nan 8.270 nan 0.000 0.416 445 L N -0.987 120.227 121.223 -0.016 0.000 2.079 445 L HA -0.176 4.172 4.340 0.013 0.000 0.210 445 L C 2.118 179.014 176.870 0.042 0.000 1.081 445 L CA 1.333 56.137 54.840 -0.060 0.000 0.752 445 L CB -0.453 41.467 42.059 -0.233 0.000 0.896 445 L HN 0.131 nan 8.230 nan 0.000 0.433 446 V N -1.440 118.548 119.914 0.123 0.000 2.307 446 V HA -0.283 3.845 4.120 0.013 0.000 0.245 446 V C 2.412 178.581 176.094 0.125 0.000 1.045 446 V CA 2.076 64.498 62.300 0.203 0.000 1.024 446 V CB -0.897 31.006 31.823 0.132 0.000 0.651 446 V HN 0.498 nan 8.190 nan 0.000 0.449 447 T N 0.119 114.715 114.554 0.071 0.000 2.620 447 T HA -0.312 4.046 4.350 0.013 0.000 0.267 447 T C 1.779 176.507 174.700 0.046 0.000 1.044 447 T CA 2.279 64.406 62.100 0.047 0.000 1.161 447 T CB -0.349 68.542 68.868 0.037 0.000 0.862 447 T HN 0.613 nan 8.240 nan 0.000 0.438 448 E N -0.627 119.604 120.200 0.052 0.000 2.150 448 E HA -0.126 4.232 4.350 0.013 0.000 0.193 448 E C 2.086 178.720 176.600 0.056 0.000 0.985 448 E CA 0.837 57.261 56.400 0.039 0.000 0.814 448 E CB -0.134 29.584 29.700 0.029 0.000 0.752 448 E HN 0.605 nan 8.360 nan 0.000 0.466 449 H N 0.558 119.634 119.070 0.009 0.000 2.357 449 H HA -0.002 4.561 4.556 0.013 0.000 0.301 449 H C 1.949 177.294 175.328 0.027 0.000 1.082 449 H CA 1.670 57.738 56.048 0.034 0.000 1.342 449 H CB -0.076 29.758 29.762 0.120 0.000 1.389 449 H HN 0.151 nan 8.280 nan 0.000 0.511 450 A N 0.497 123.343 122.820 0.042 0.000 1.873 450 A HA -0.290 4.038 4.320 0.013 0.000 0.218 450 A C 2.291 179.835 177.584 -0.067 0.000 1.193 450 A CA 2.066 54.080 52.037 -0.039 0.000 0.629 450 A CB -0.820 18.160 19.000 -0.034 0.000 0.826 450 A HN 0.652 nan 8.150 nan 0.000 0.447 451 Q N -1.415 118.360 119.800 -0.042 0.000 2.181 451 Q HA -0.119 4.229 4.340 0.013 0.000 0.205 451 Q C 2.146 178.106 176.000 -0.067 0.000 0.980 451 Q CA 1.750 57.527 55.803 -0.043 0.000 0.862 451 Q CB -0.199 28.526 28.738 -0.022 0.000 0.905 451 Q HN 0.742 nan 8.270 nan 0.000 0.429 452 M N -1.066 118.477 119.600 -0.096 0.000 2.334 452 M HA -0.051 4.437 4.480 0.013 0.000 0.266 452 M C 1.760 177.974 176.300 -0.143 0.000 1.082 452 M CA 0.691 55.923 55.300 -0.113 0.000 1.141 452 M CB 0.186 32.724 32.600 -0.104 0.000 1.380 452 M HN 0.239 nan 8.290 nan 0.000 0.440 453 M N -0.162 119.331 119.600 -0.179 0.000 2.319 453 M HA -0.106 4.382 4.480 0.013 0.000 0.265 453 M C 2.005 178.254 176.300 -0.085 0.000 1.068 453 M CA 1.283 56.502 55.300 -0.135 0.000 1.118 453 M CB -0.926 31.578 32.600 -0.160 0.000 1.395 453 M HN 0.218 nan 8.290 nan 0.000 0.435 454 Q N 0.464 120.217 119.800 -0.079 0.000 1.975 454 Q HA -0.139 4.209 4.340 0.013 0.000 0.205 454 Q C 2.209 178.171 176.000 -0.064 0.000 0.990 454 Q CA 2.381 58.150 55.803 -0.057 0.000 0.845 454 Q CB -0.996 27.713 28.738 -0.048 0.000 0.913 454 Q HN 0.630 nan 8.270 nan 0.000 0.420 455 R N 0.365 120.819 120.500 -0.077 0.000 2.366 455 R HA 0.178 4.526 4.340 0.013 0.000 0.201 455 R C 1.691 177.917 176.300 -0.124 0.000 1.057 455 R CA 1.145 57.194 56.100 -0.085 0.000 1.086 455 R CB -1.810 28.443 30.300 -0.079 0.000 0.914 455 R HN 0.378 nan 8.270 nan 0.000 0.476 456 I N -1.881 118.605 120.570 -0.139 0.000 3.393 456 I HA 0.553 4.731 4.170 0.013 0.000 0.250 456 I C 1.923 177.967 176.117 -0.121 0.000 1.122 456 I CA 0.877 62.049 61.300 -0.213 0.000 1.484 456 I CB -0.723 37.095 38.000 -0.304 0.000 1.468 456 I HN 0.464 nan 8.210 nan 0.000 0.461 457 K N 1.709 122.073 120.400 -0.060 0.000 2.307 457 K HA 0.718 5.045 4.320 0.013 0.000 0.240 457 K C 0.013 176.603 176.600 -0.017 0.000 1.214 457 K CA 0.448 56.727 56.287 -0.012 0.000 1.149 457 K CB -1.388 31.125 32.500 0.022 0.000 1.668 457 K HN 1.477 nan 8.250 nan 0.000 0.314 468 L N 2.339 123.566 121.223 0.006 0.000 2.483 468 L HA 0.142 4.490 4.340 0.013 0.000 0.275 468 L C 2.235 179.118 176.870 0.022 0.000 1.220 468 L CA -0.484 54.363 54.840 0.011 0.000 0.833 468 L CB -0.178 41.886 42.059 0.010 0.000 1.102 468 L HN 0.299 nan 8.230 nan 0.000 0.490 469 L N -0.276 120.960 121.223 0.021 0.000 2.011 469 L HA -0.324 4.024 4.340 0.013 0.000 0.225 469 L C 2.318 179.219 176.870 0.051 0.000 1.084 469 L CA 2.166 57.023 54.840 0.027 0.000 0.791 469 L CB -0.832 41.230 42.059 0.004 0.000 0.898 469 L HN 0.864 nan 8.230 nan 0.000 0.440 470 Q N -0.435 119.391 119.800 0.044 0.000 2.137 470 Q HA -0.211 4.137 4.340 0.013 0.000 0.198 470 Q C 2.363 178.426 176.000 0.104 0.000 0.960 470 Q CA 1.314 57.156 55.803 0.066 0.000 0.847 470 Q CB -0.166 28.603 28.738 0.052 0.000 0.915 470 Q HN 0.704 nan 8.270 nan 0.000 0.448 471 E N 0.411 120.651 120.200 0.068 0.000 2.152 471 E HA -0.119 4.239 4.350 0.013 0.000 0.192 471 E C 1.923 178.545 176.600 0.038 0.000 0.983 471 E CA 0.375 56.803 56.400 0.047 0.000 0.818 471 E CB 0.120 29.830 29.700 0.017 0.000 0.758 471 E HN 0.408 nan 8.360 nan 0.000 0.467 472 I N 0.819 121.418 120.570 0.047 0.000 2.567 472 I HA -0.249 3.929 4.170 0.013 0.000 0.257 472 I C 1.867 178.006 176.117 0.037 0.000 1.184 472 I CA 1.034 62.354 61.300 0.033 0.000 1.451 472 I CB -0.860 37.163 38.000 0.037 0.000 1.089 472 I HN 0.196 nan 8.210 nan 0.000 0.441 473 Y N 1.421 121.712 120.300 -0.015 0.000 2.314 473 Y HA -0.094 4.463 4.550 0.013 0.000 0.294 473 Y C 1.828 177.716 175.900 -0.020 0.000 1.119 473 Y CA 0.707 58.797 58.100 -0.017 0.000 1.179 473 Y CB 0.099 38.547 38.460 -0.020 0.000 1.025 473 Y HN -0.148 nan 8.280 nan 0.000 0.541 474 K N 0.000 120.432 120.400 0.054 0.000 2.780 474 K HA 0.000 4.328 4.320 0.013 0.000 0.191 474 K CA 0.000 56.289 56.287 0.003 0.000 0.838 474 K CB 0.000 32.523 32.500 0.039 0.000 1.064 474 K HN 0.000 nan 8.250 nan 0.000 0.543