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 2rjc_1_C DATA FIRST_RESID 206 DATA SEQUENCE WSWESYLEEQ KAITAPVSLF QDSQAVTHNK NGFKLGMKLE GIDPQHPSMY DATA SEQUENCE FILTVAEVCG YRLRLHFDGY SECHDFWVNA NSPDIHPAGW FEKTGHKLQP DATA SEQUENCE PKGYXXXEFS WSQYLRSTRA QAAPKHLFVS QSHSPPPLGF QVGMKLEAVD DATA SEQUENCE RMNPSLVCVA SVTDVVDSRF LVHFDNWDDT YDYWCDPSSP YIHPVGWCQK DATA SEQUENCE QGKPLTPPQD YXXXXXFCWE KYLEETGASA VPTWAFKVRP PHSFLVNMKL DATA SEQUENCE EAVDRRNPAL IRVASVEDVE DHRIKIHFDG WSHGYDFWID ADHPDIHPAG DATA SEQUENCE WCSKTGHPLQ PPLG 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 206 W HA 0.000 nan 4.660 nan 0.000 0.303 206 W C 0.000 176.484 176.519 -0.059 0.000 1.175 206 W CA 0.000 57.298 57.345 -0.078 0.000 1.226 206 W CB 0.000 29.373 29.460 -0.144 0.000 1.126 207 S N 2.249 117.587 115.700 -0.603 0.000 2.556 207 S HA 0.401 4.872 4.470 0.000 0.000 0.271 207 S C -0.336 173.718 174.600 -0.910 0.000 1.135 207 S CA -0.828 57.121 58.200 -0.419 0.000 0.858 207 S CB 1.194 64.308 63.200 -0.143 0.000 1.114 207 S HN 0.669 nan 8.310 nan 0.000 0.468 208 W N 1.132 122.216 121.300 -0.361 0.000 2.388 208 W HA 0.047 4.707 4.660 0.000 0.000 0.294 208 W C 2.067 178.514 176.519 -0.121 0.000 1.212 208 W CA 1.379 58.626 57.345 -0.163 0.000 1.271 208 W CB -0.144 29.401 29.460 0.142 0.000 1.126 208 W HN 0.830 nan 8.180 nan 0.000 0.535 209 E N -0.135 120.143 120.200 0.130 0.000 2.038 209 E HA -0.201 4.149 4.350 0.000 0.000 0.195 209 E C 2.144 178.738 176.600 -0.010 0.000 1.000 209 E CA 2.166 58.606 56.400 0.066 0.000 0.803 209 E CB -0.874 28.850 29.700 0.040 0.000 0.750 209 E HN 0.013 nan 8.360 nan 0.000 0.448 210 S N -0.198 115.442 115.700 -0.101 0.000 2.383 210 S HA -0.160 4.310 4.470 0.000 0.000 0.227 210 S C 1.770 176.290 174.600 -0.133 0.000 1.026 210 S CA 0.995 59.117 58.200 -0.131 0.000 0.981 210 S CB -0.442 62.651 63.200 -0.179 0.000 0.818 210 S HN 0.317 nan 8.310 nan 0.000 0.472 211 Y N 2.440 122.498 120.300 -0.403 0.000 2.165 211 Y HA -0.086 4.464 4.550 0.000 0.000 0.286 211 Y C 1.838 177.717 175.900 -0.036 0.000 1.155 211 Y CA 1.089 59.009 58.100 -0.301 0.000 1.164 211 Y CB -0.530 37.632 38.460 -0.496 0.000 0.978 211 Y HN 0.153 nan 8.280 nan 0.000 0.513 212 L N -0.375 120.840 121.223 -0.013 0.000 2.093 212 L HA -0.190 4.150 4.340 0.000 0.000 0.208 212 L C 2.292 179.122 176.870 -0.065 0.000 1.085 212 L CA 1.549 56.379 54.840 -0.017 0.000 0.755 212 L CB -0.527 41.607 42.059 0.125 0.000 0.904 212 L HN 0.227 nan 8.230 nan 0.000 0.435 213 E N 0.383 120.552 120.200 -0.053 0.000 2.017 213 E HA -0.243 4.107 4.350 0.000 0.000 0.193 213 E C 2.067 178.621 176.600 -0.076 0.000 0.997 213 E CA 1.525 57.895 56.400 -0.051 0.000 0.804 213 E CB -0.091 29.586 29.700 -0.039 0.000 0.757 213 E HN 0.492 nan 8.360 nan 0.000 0.448 214 E N 0.420 120.559 120.200 -0.101 0.000 2.160 214 E HA -0.204 4.146 4.350 0.000 0.000 0.195 214 E C 1.975 178.499 176.600 -0.127 0.000 0.991 214 E CA 0.903 57.246 56.400 -0.096 0.000 0.810 214 E CB 0.056 29.713 29.700 -0.071 0.000 0.742 214 E HN 0.167 nan 8.360 nan 0.000 0.466 215 Q N -0.066 119.600 119.800 -0.223 0.000 2.384 215 Q HA 0.052 4.392 4.340 0.000 0.000 0.207 215 Q C -0.168 175.765 176.000 -0.112 0.000 0.904 215 Q CA 0.178 55.851 55.803 -0.217 0.000 0.933 215 Q CB 0.726 29.195 28.738 -0.448 0.000 1.077 215 Q HN 0.087 nan 8.270 nan 0.000 0.522 216 K N 0.008 120.357 120.400 -0.086 0.000 3.257 216 K HA -0.178 4.142 4.320 0.000 0.000 0.270 216 K C -0.358 176.229 176.600 -0.022 0.000 0.984 216 K CA 0.880 57.143 56.287 -0.041 0.000 0.739 216 K CB -2.238 30.247 32.500 -0.026 0.000 1.351 216 K HN 0.281 nan 8.250 nan 0.000 0.463 217 A N 0.368 123.177 122.820 -0.019 0.000 2.387 217 A HA 0.894 5.214 4.320 0.000 0.000 0.303 217 A C 0.124 177.741 177.584 0.055 0.000 1.145 217 A CA -0.913 51.138 52.037 0.023 0.000 0.801 217 A CB 1.230 20.250 19.000 0.032 0.000 1.342 217 A HN 0.427 nan 8.150 nan 0.000 0.440 218 I N -1.551 119.063 120.570 0.073 0.000 2.693 218 I HA 0.793 4.963 4.170 0.000 0.000 0.303 218 I C 0.188 176.358 176.117 0.089 0.000 1.025 218 I CA -0.518 60.822 61.300 0.068 0.000 1.086 218 I CB 2.263 40.288 38.000 0.042 0.000 1.268 218 I HN 0.646 nan 8.210 nan 0.000 0.440 219 T N 1.817 116.397 114.554 0.044 0.000 2.918 219 T HA 0.725 5.075 4.350 0.000 0.000 0.283 219 T C 0.326 175.054 174.700 0.048 0.000 1.001 219 T CA -0.569 61.529 62.100 -0.002 0.000 1.041 219 T CB 1.342 70.090 68.868 -0.201 0.000 1.028 219 T HN 0.988 nan 8.240 nan 0.000 0.511 220 A N 3.544 126.440 122.820 0.126 0.000 2.524 220 A HA 0.479 4.799 4.320 0.000 0.000 0.250 220 A C -2.144 175.544 177.584 0.173 0.000 1.078 220 A CA -1.149 50.987 52.037 0.165 0.000 0.761 220 A CB -0.989 18.215 19.000 0.339 0.000 1.012 220 A HN 0.716 nan 8.150 nan 0.000 0.500 221 P HA 0.083 nan 4.420 nan 0.000 0.267 221 P C 1.181 178.581 177.300 0.167 0.000 1.200 221 P CA -0.374 62.759 63.100 0.055 0.000 0.772 221 P CB 0.523 32.218 31.700 -0.009 0.000 0.855 222 V N 1.909 121.891 119.914 0.114 0.000 2.380 222 V HA -0.270 3.850 4.120 0.000 0.000 0.251 222 V C 2.137 178.352 176.094 0.201 0.000 1.063 222 V CA 2.727 65.108 62.300 0.136 0.000 1.055 222 V CB -1.475 30.357 31.823 0.014 0.000 0.657 222 V HN 0.704 nan 8.190 nan 0.000 0.455 223 S N -0.017 115.740 115.700 0.095 0.000 2.469 223 S HA -0.054 4.417 4.470 0.000 0.000 0.238 223 S C 1.724 176.323 174.600 -0.003 0.000 0.998 223 S CA 1.105 59.334 58.200 0.049 0.000 0.957 223 S CB -0.566 62.639 63.200 0.009 0.000 0.764 223 S HN 0.588 nan 8.310 nan 0.000 0.514 224 L N -0.603 120.566 121.223 -0.090 0.000 2.465 224 L HA 0.248 4.588 4.340 0.000 0.000 0.224 224 L C 0.127 176.772 176.870 -0.376 0.000 1.145 224 L CA 0.335 54.909 54.840 -0.444 0.000 0.834 224 L CB -0.407 40.998 42.059 -1.091 0.000 0.944 224 L HN 0.251 nan 8.230 nan 0.000 0.451 225 F N -0.393 119.532 119.950 -0.040 0.000 2.425 225 F HA 0.295 4.822 4.527 0.000 0.000 0.331 225 F C 0.762 176.605 175.800 0.071 0.000 1.085 225 F CA -1.129 56.930 58.000 0.097 0.000 1.028 225 F CB 0.678 39.737 39.000 0.099 0.000 1.177 225 F HN -0.141 nan 8.300 nan 0.000 0.487 226 Q N 1.702 121.663 119.800 0.268 0.000 2.349 226 Q HA -0.096 4.244 4.340 0.000 0.000 0.287 226 Q C 0.884 176.992 176.000 0.181 0.000 1.044 226 Q CA 0.294 56.207 55.803 0.183 0.000 0.918 226 Q CB 0.355 29.181 28.738 0.147 0.000 1.242 226 Q HN 0.657 nan 8.270 nan 0.000 0.405 227 D N 1.577 122.056 120.400 0.132 0.000 2.133 227 D HA -0.197 4.443 4.640 0.000 0.000 0.192 227 D C 1.554 177.921 176.300 0.112 0.000 1.001 227 D CA 2.070 56.134 54.000 0.106 0.000 0.844 227 D CB 0.173 41.026 40.800 0.089 0.000 0.944 227 D HN 0.623 nan 8.370 nan 0.000 0.447 228 S N -0.599 115.177 115.700 0.126 0.000 2.419 228 S HA -0.198 4.273 4.470 0.000 0.000 0.233 228 S C 1.924 176.640 174.600 0.194 0.000 1.016 228 S CA 0.964 59.256 58.200 0.154 0.000 0.974 228 S CB -0.490 62.789 63.200 0.133 0.000 0.786 228 S HN 0.408 nan 8.310 nan 0.000 0.492 229 Q N 0.764 120.664 119.800 0.167 0.000 2.230 229 Q HA 0.248 4.588 4.340 0.000 0.000 0.202 229 Q C 2.310 178.385 176.000 0.125 0.000 0.963 229 Q CA 1.143 57.035 55.803 0.149 0.000 0.866 229 Q CB -0.288 28.541 28.738 0.151 0.000 0.931 229 Q HN 0.790 nan 8.270 nan 0.000 0.452 230 A N 0.345 123.228 122.820 0.106 0.000 2.063 230 A HA 0.102 4.422 4.320 0.000 0.000 0.211 230 A C 0.963 178.606 177.584 0.099 0.000 1.177 230 A CA -0.229 51.835 52.037 0.045 0.000 0.759 230 A CB 0.164 19.160 19.000 -0.006 0.000 0.857 230 A HN 0.197 nan 8.150 nan 0.000 0.468 231 V N 2.357 122.294 119.914 0.037 0.000 2.540 231 V HA 0.199 4.319 4.120 0.000 0.000 0.297 231 V C 1.344 177.265 176.094 -0.289 0.000 1.024 231 V CA 1.513 63.697 62.300 -0.194 0.000 1.105 231 V CB 1.021 32.709 31.823 -0.225 0.000 0.938 231 V HN 0.648 nan 8.190 nan 0.000 0.482 232 T N 2.025 116.333 114.554 -0.411 0.000 2.959 232 T HA 0.108 4.458 4.350 0.000 0.000 0.254 232 T C 1.260 175.742 174.700 -0.362 0.000 1.003 232 T CA 0.748 62.578 62.100 -0.450 0.000 0.950 232 T CB -0.308 68.370 68.868 -0.316 0.000 1.090 232 T HN 0.914 nan 8.240 nan 0.000 0.503 233 H N 0.163 119.097 119.070 -0.228 0.000 2.548 233 H HA 0.297 4.853 4.556 0.000 0.000 0.265 233 H C -0.265 174.972 175.328 -0.153 0.000 0.969 233 H CA -0.633 55.319 56.048 -0.159 0.000 1.155 233 H CB -0.135 29.573 29.762 -0.091 0.000 1.394 233 H HN 0.132 nan 8.280 nan 0.000 0.570 234 N N 2.605 121.306 118.700 0.002 0.000 2.497 234 N HA 0.081 4.821 4.740 0.000 0.000 0.271 234 N C -0.378 175.155 175.510 0.037 0.000 1.142 234 N CA -0.073 53.005 53.050 0.046 0.000 0.965 234 N CB 1.428 39.947 38.487 0.053 0.000 1.077 234 N HN 0.343 nan 8.380 nan 0.000 0.462 235 K N 1.165 121.621 120.400 0.093 0.000 2.355 235 K HA 0.050 4.370 4.320 0.000 0.000 0.270 235 K C 0.283 177.011 176.600 0.214 0.000 1.003 235 K CA -0.259 56.091 56.287 0.106 0.000 0.957 235 K CB 0.492 33.023 32.500 0.052 0.000 0.939 235 K HN 0.355 nan 8.250 nan 0.000 0.482 236 N N 1.588 120.412 118.700 0.207 0.000 2.439 236 N HA 0.072 4.812 4.740 0.000 0.000 0.243 236 N C 0.406 175.935 175.510 0.032 0.000 1.088 236 N CA -0.109 53.032 53.050 0.153 0.000 0.940 236 N CB 1.088 39.667 38.487 0.155 0.000 1.180 236 N HN 0.729 nan 8.380 nan 0.000 0.505 237 G N 2.596 111.336 108.800 -0.100 0.000 2.985 237 G HA2 -0.010 3.950 3.960 0.000 0.000 0.209 237 G HA3 -0.010 3.950 3.960 0.000 0.000 0.209 237 G C 0.259 174.973 174.900 -0.310 0.000 1.165 237 G CA -0.211 44.763 45.100 -0.209 0.000 0.776 237 G HN 0.469 nan 8.290 nan 0.000 0.541 238 F N 1.568 121.421 119.950 -0.162 0.000 2.538 238 F HA 0.335 4.862 4.527 0.000 0.000 0.371 238 F C 0.706 176.441 175.800 -0.108 0.000 1.087 238 F CA 0.139 58.038 58.000 -0.168 0.000 1.250 238 F CB 0.904 39.774 39.000 -0.217 0.000 1.110 238 F HN -0.219 nan 8.300 nan 0.000 0.570 239 K N 3.831 124.277 120.400 0.077 0.000 2.385 239 K HA 0.448 4.768 4.320 0.000 0.000 0.248 239 K C -0.647 175.973 176.600 0.032 0.000 0.955 239 K CA -0.937 55.370 56.287 0.033 0.000 0.816 239 K CB 1.981 34.483 32.500 0.003 0.000 1.250 239 K HN 0.497 nan 8.250 nan 0.000 0.434 240 L N 1.276 122.503 121.223 0.006 0.000 2.601 240 L HA -0.033 4.307 4.340 0.000 0.000 0.277 240 L C 1.393 178.265 176.870 0.003 0.000 1.219 240 L CA 1.180 56.013 54.840 -0.012 0.000 0.915 240 L CB -0.464 41.582 42.059 -0.021 0.000 1.160 240 L HN 1.065 nan 8.230 nan 0.000 0.494 241 G N 2.749 111.551 108.800 0.003 0.000 2.176 241 G HA2 -0.300 3.661 3.960 0.000 0.000 0.253 241 G HA3 -0.300 3.661 3.960 0.000 0.000 0.253 241 G C 0.308 175.244 174.900 0.060 0.000 0.979 241 G CA -0.147 44.969 45.100 0.026 0.000 0.641 241 G HN 0.505 nan 8.290 nan 0.000 0.530 242 M N 0.708 120.349 119.600 0.069 0.000 2.245 242 M HA 0.309 4.789 4.480 0.000 0.000 0.344 242 M C 0.713 177.101 176.300 0.146 0.000 1.170 242 M CA 0.685 56.047 55.300 0.103 0.000 1.135 242 M CB 0.570 33.241 32.600 0.119 0.000 1.574 242 M HN 0.061 nan 8.290 nan 0.000 0.452 243 K N 3.894 124.404 120.400 0.184 0.000 2.156 243 K HA 0.799 5.119 4.320 0.000 0.000 0.254 243 K C -0.863 175.871 176.600 0.225 0.000 0.950 243 K CA -0.626 55.834 56.287 0.288 0.000 0.849 243 K CB 1.602 34.403 32.500 0.501 0.000 1.100 243 K HN 0.589 nan 8.250 nan 0.000 0.434 244 L N -1.915 119.485 121.223 0.294 0.000 2.786 244 L HA 0.576 4.916 4.340 0.000 0.000 0.259 244 L C -1.282 175.772 176.870 0.307 0.000 1.099 244 L CA -1.176 53.788 54.840 0.206 0.000 0.995 244 L CB 1.410 43.650 42.059 0.302 0.000 1.580 244 L HN 0.428 nan 8.230 nan 0.000 0.373 245 E N -0.995 119.320 120.200 0.192 0.000 2.288 245 E HA 0.783 5.134 4.350 0.000 0.000 0.268 245 E C -0.947 175.741 176.600 0.146 0.000 0.885 245 E CA -0.822 55.723 56.400 0.241 0.000 0.767 245 E CB 2.412 32.300 29.700 0.313 0.000 1.220 245 E HN 0.994 nan 8.360 nan 0.000 0.427 246 G N 1.078 110.025 108.800 0.245 0.000 2.489 246 G HA2 0.378 4.339 3.960 0.000 0.000 0.291 246 G HA3 0.378 4.339 3.960 0.000 0.000 0.291 246 G C -0.913 174.144 174.900 0.262 0.000 1.487 246 G CA -0.995 44.216 45.100 0.184 0.000 0.795 246 G HN 0.581 nan 8.290 nan 0.000 0.513 247 I N -1.034 119.590 120.570 0.090 0.000 2.696 247 I HA 0.431 4.602 4.170 0.000 0.000 0.284 247 I C -0.308 175.822 176.117 0.021 0.000 1.129 247 I CA -0.539 60.737 61.300 -0.040 0.000 1.410 247 I CB 1.032 38.952 38.000 -0.135 0.000 1.399 247 I HN 0.267 nan 8.210 nan 0.000 0.579 248 D N 7.177 127.656 120.400 0.132 0.000 2.346 248 D HA 0.174 4.814 4.640 0.000 0.000 0.260 248 D C -1.559 174.641 176.300 -0.167 0.000 1.252 248 D CA -2.255 51.742 54.000 -0.004 0.000 0.895 248 D CB 1.354 42.208 40.800 0.089 0.000 1.097 248 D HN 0.353 nan 8.370 nan 0.000 0.489 249 P HA -0.170 nan 4.420 nan 0.000 0.218 249 P C 0.950 178.143 177.300 -0.178 0.000 1.146 249 P CA 1.122 64.044 63.100 -0.296 0.000 0.813 249 P CB 0.337 31.786 31.700 -0.417 0.000 0.778 250 Q N -1.726 117.953 119.800 -0.202 0.000 2.398 250 Q HA -0.027 4.314 4.340 0.000 0.000 0.204 250 Q C 0.192 175.909 176.000 -0.471 0.000 0.932 250 Q CA 0.961 56.599 55.803 -0.276 0.000 0.916 250 Q CB -0.319 28.259 28.738 -0.265 0.000 1.024 250 Q HN 0.555 nan 8.270 nan 0.000 0.504 251 H N -0.642 118.382 119.070 -0.077 0.000 2.448 251 H HA 0.211 4.767 4.556 0.000 0.000 0.237 251 H C -1.890 173.457 175.328 0.031 0.000 1.391 251 H CA -1.620 54.423 56.048 -0.007 0.000 1.477 251 H CB 1.158 30.933 29.762 0.021 0.000 1.520 251 H HN -0.056 nan 8.280 nan 0.000 0.502 252 P HA -0.179 nan 4.420 nan 0.000 0.224 252 P C 1.279 178.698 177.300 0.197 0.000 1.142 252 P CA 1.309 64.520 63.100 0.185 0.000 0.778 252 P CB 0.346 32.162 31.700 0.193 0.000 0.764 253 S N -3.333 112.426 115.700 0.099 0.000 2.548 253 S HA 0.183 4.653 4.470 0.000 0.000 0.215 253 S C 0.776 175.381 174.600 0.008 0.000 0.976 253 S CA -0.070 58.175 58.200 0.074 0.000 0.908 253 S CB -0.512 62.727 63.200 0.065 0.000 0.781 253 S HN -0.002 nan 8.310 nan 0.000 0.519 254 M N 1.525 121.100 119.600 -0.042 0.000 2.404 254 M HA 0.488 4.969 4.480 0.000 0.000 0.338 254 M C -1.597 174.597 176.300 -0.177 0.000 1.150 254 M CA -0.572 54.707 55.300 -0.034 0.000 1.016 254 M CB 1.640 34.307 32.600 0.112 0.000 1.672 254 M HN 0.123 nan 8.290 nan 0.000 0.448 255 Y N 1.452 121.755 120.300 0.004 0.000 2.393 255 Y HA 0.639 5.189 4.550 0.000 0.000 0.341 255 Y C -0.850 174.878 175.900 -0.288 0.000 0.988 255 Y CA -0.461 57.681 58.100 0.069 0.000 1.078 255 Y CB 1.470 40.053 38.460 0.205 0.000 1.203 255 Y HN 0.472 nan 8.280 nan 0.000 0.453 256 F N 1.936 122.014 119.950 0.214 0.000 2.593 256 F HA 0.582 5.109 4.527 0.000 0.000 0.320 256 F C -0.472 175.359 175.800 0.053 0.000 1.060 256 F CA -1.128 56.942 58.000 0.118 0.000 0.940 256 F CB 1.386 40.563 39.000 0.295 0.000 1.268 256 F HN 0.191 nan 8.300 nan 0.000 0.475 257 I N 3.319 123.966 120.570 0.128 0.000 2.416 257 I HA 0.255 4.425 4.170 0.000 0.000 0.288 257 I C -0.741 175.466 176.117 0.150 0.000 1.051 257 I CA 0.117 61.451 61.300 0.058 0.000 1.375 257 I CB 0.376 38.176 38.000 -0.333 0.000 1.407 257 I HN 0.238 nan 8.210 nan 0.000 0.516 258 L N 5.796 127.116 121.223 0.161 0.000 2.354 258 L HA 0.635 4.975 4.340 0.000 0.000 0.269 258 L C -0.344 176.589 176.870 0.105 0.000 1.005 258 L CA -0.632 54.223 54.840 0.025 0.000 0.819 258 L CB 2.157 44.145 42.059 -0.119 0.000 1.311 258 L HN 0.437 nan 8.230 nan 0.000 0.423 259 T N 0.657 115.248 114.554 0.060 0.000 2.863 259 T HA 0.345 4.695 4.350 0.000 0.000 0.285 259 T C -0.211 174.461 174.700 -0.046 0.000 1.009 259 T CA -0.509 61.640 62.100 0.081 0.000 0.989 259 T CB 2.172 71.137 68.868 0.162 0.000 1.004 259 T HN 0.207 nan 8.240 nan 0.000 0.455 260 V N 3.344 123.224 119.914 -0.056 0.000 2.409 260 V HA 0.181 4.301 4.120 0.000 0.000 0.270 260 V C 1.335 177.351 176.094 -0.130 0.000 1.019 260 V CA 0.280 62.498 62.300 -0.137 0.000 1.066 260 V CB -0.264 31.519 31.823 -0.066 0.000 1.021 260 V HN 1.155 nan 8.190 nan 0.000 0.476 261 A N 4.404 127.100 122.820 -0.208 0.000 1.984 261 A HA 0.202 4.522 4.320 0.000 0.000 0.214 261 A C 0.884 178.348 177.584 -0.200 0.000 1.173 261 A CA 0.611 52.530 52.037 -0.198 0.000 0.673 261 A CB 0.201 19.059 19.000 -0.236 0.000 0.830 261 A HN 0.765 nan 8.150 nan 0.000 0.453 262 E N -1.507 118.535 120.200 -0.264 0.000 2.390 262 E HA 0.519 4.869 4.350 0.000 0.000 0.280 262 E C -2.165 174.331 176.600 -0.172 0.000 0.992 262 E CA -0.535 55.749 56.400 -0.194 0.000 0.790 262 E CB 2.130 31.701 29.700 -0.215 0.000 1.248 262 E HN -0.026 nan 8.360 nan 0.000 0.447 263 V N 2.158 122.057 119.914 -0.027 0.000 2.638 263 V HA 0.495 4.616 4.120 0.000 0.000 0.306 263 V C -0.966 175.200 176.094 0.121 0.000 1.052 263 V CA -0.781 61.547 62.300 0.046 0.000 0.885 263 V CB 1.619 33.458 31.823 0.027 0.000 0.999 263 V HN 0.811 nan 8.190 nan 0.000 0.424 264 C N 4.917 124.339 119.300 0.205 0.000 2.478 264 C HA 0.743 5.203 4.460 0.000 0.000 0.334 264 C C 1.040 176.085 174.990 0.091 0.000 1.106 264 C CA 0.553 59.614 59.018 0.072 0.000 1.363 264 C CB -0.455 27.252 27.740 -0.054 0.000 1.941 264 C HN 1.580 nan 8.230 nan 0.000 0.436 265 G N 4.556 113.375 108.800 0.031 0.000 2.583 265 G HA2 -0.355 3.605 3.960 0.000 0.000 0.292 265 G HA3 -0.355 3.605 3.960 0.000 0.000 0.292 265 G C 0.211 175.171 174.900 0.101 0.000 1.203 265 G CA 1.051 46.170 45.100 0.032 0.000 0.987 265 G HN 1.089 nan 8.290 nan 0.000 0.554 266 Y N 3.948 124.175 120.300 -0.121 0.000 2.537 266 Y HA 0.495 5.045 4.550 0.000 0.000 0.303 266 Y C 1.514 177.485 175.900 0.118 0.000 1.176 266 Y CA 0.328 58.396 58.100 -0.053 0.000 1.273 266 Y CB -0.132 38.204 38.460 -0.207 0.000 1.110 266 Y HN 0.392 nan 8.280 nan 0.000 0.518 267 R N 0.520 121.131 120.500 0.185 0.000 2.854 267 R HA 0.754 5.094 4.340 0.000 0.000 0.271 267 R C -1.489 174.940 176.300 0.215 0.000 0.996 267 R CA -1.118 55.130 56.100 0.248 0.000 0.961 267 R CB 2.119 32.691 30.300 0.452 0.000 1.182 267 R HN 0.160 nan 8.270 nan 0.000 0.479 268 L N -1.963 119.333 121.223 0.121 0.000 2.466 268 L HA 0.670 5.010 4.340 0.000 0.000 0.258 268 L C -0.810 175.751 176.870 -0.516 0.000 0.973 268 L CA -1.172 53.567 54.840 -0.169 0.000 0.826 268 L CB 2.203 44.039 42.059 -0.372 0.000 1.372 268 L HN 0.469 nan 8.230 nan 0.000 0.409 269 R N 2.133 122.015 120.500 -1.029 0.000 2.229 269 R HA 0.741 5.081 4.340 0.000 0.000 0.328 269 R C -1.509 174.293 176.300 -0.830 0.000 1.009 269 R CA -0.458 54.826 56.100 -1.360 0.000 0.864 269 R CB 1.013 30.284 30.300 -1.715 0.000 1.085 269 R HN 0.785 nan 8.270 nan 0.000 0.453 270 L N 3.609 124.273 121.223 -0.932 0.000 2.325 270 L HA 0.400 4.740 4.340 0.000 0.000 0.278 270 L C -0.441 176.069 176.870 -0.600 0.000 1.023 270 L CA -0.981 53.367 54.840 -0.820 0.000 0.811 270 L CB 1.581 42.947 42.059 -1.156 0.000 1.249 270 L HN 0.673 nan 8.230 nan 0.000 0.431 271 H N 1.970 120.791 119.070 -0.415 0.000 2.495 271 H HA 0.427 4.983 4.556 0.000 0.000 0.348 271 H C -1.271 173.997 175.328 -0.100 0.000 1.113 271 H CA -0.650 55.286 56.048 -0.186 0.000 1.195 271 H CB 1.121 30.833 29.762 -0.082 0.000 1.521 271 H HN 0.255 nan 8.280 nan 0.000 0.509 272 F N 3.432 123.039 119.950 -0.573 0.000 2.434 272 F HA 0.126 4.653 4.527 0.000 0.000 0.358 272 F C 0.337 175.945 175.800 -0.319 0.000 1.136 272 F CA -0.446 57.370 58.000 -0.305 0.000 1.157 272 F CB 0.152 38.982 39.000 -0.284 0.000 1.167 272 F HN 0.564 nan 8.300 nan 0.000 0.539 273 D N 2.308 122.770 120.400 0.102 0.000 2.533 273 D HA 0.279 4.919 4.640 0.000 0.000 0.236 273 D C 1.192 177.616 176.300 0.207 0.000 1.137 273 D CA 1.617 55.739 54.000 0.203 0.000 0.867 273 D CB 0.830 41.784 40.800 0.256 0.000 1.170 273 D HN 0.806 nan 8.370 nan 0.000 0.474 274 G N 1.157 110.077 108.800 0.201 0.000 2.299 274 G HA2 -0.290 3.670 3.960 0.000 0.000 0.237 274 G HA3 -0.290 3.670 3.960 0.000 0.000 0.237 274 G C 0.173 175.034 174.900 -0.065 0.000 1.027 274 G CA -0.012 45.108 45.100 0.033 0.000 0.619 274 G HN 0.468 nan 8.290 nan 0.000 0.513 275 Y N 1.223 121.593 120.300 0.117 0.000 2.340 275 Y HA 0.664 5.215 4.550 0.001 0.000 0.327 275 Y C 1.261 177.307 175.900 0.244 0.000 1.321 275 Y CA 0.095 58.282 58.100 0.145 0.000 1.433 275 Y CB 0.810 39.327 38.460 0.094 0.000 1.373 275 Y HN 0.191 nan 8.280 nan 0.000 0.538 276 S N 0.620 116.567 115.700 0.411 0.000 2.564 276 S HA -0.014 4.457 4.470 0.000 0.000 0.278 276 S C 1.216 175.961 174.600 0.243 0.000 1.333 276 S CA -0.231 58.092 58.200 0.204 0.000 1.048 276 S CB 0.249 63.432 63.200 -0.028 0.000 0.900 276 S HN 0.785 nan 8.310 nan 0.000 0.505 277 E N 2.626 122.963 120.200 0.228 0.000 2.253 277 E HA -0.262 4.088 4.350 0.000 0.000 0.202 277 E C 1.995 178.627 176.600 0.054 0.000 1.014 277 E CA 1.841 58.337 56.400 0.159 0.000 0.823 277 E CB -1.120 28.591 29.700 0.018 0.000 0.736 277 E HN 0.845 nan 8.360 nan 0.000 0.478 278 C N 0.725 119.961 119.300 -0.106 0.000 2.419 278 C HA -0.028 4.432 4.460 0.000 0.000 0.283 278 C C 2.035 176.934 174.990 -0.151 0.000 1.373 278 C CA 0.547 59.458 59.018 -0.179 0.000 1.781 278 C CB -1.264 26.308 27.740 -0.279 0.000 1.886 278 C HN 0.402 nan 8.230 nan 0.000 0.520 279 H N 0.305 119.454 119.070 0.132 0.000 2.539 279 H HA 0.237 4.793 4.556 0.000 0.000 0.269 279 H C -0.277 175.248 175.328 0.328 0.000 0.980 279 H CA 0.187 56.328 56.048 0.154 0.000 1.152 279 H CB -0.483 29.278 29.762 -0.002 0.000 1.407 279 H HN 0.529 nan 8.280 nan 0.000 0.564 280 D N 1.615 122.193 120.400 0.297 0.000 2.423 280 D HA 0.136 4.776 4.640 0.000 0.000 0.238 280 D C 0.453 176.856 176.300 0.172 0.000 1.142 280 D CA 0.289 54.380 54.000 0.152 0.000 0.884 280 D CB 0.515 41.299 40.800 -0.026 0.000 1.199 280 D HN 0.223 nan 8.370 nan 0.000 0.438 281 F N -1.327 118.538 119.950 -0.142 0.000 2.613 281 F HA 0.724 5.251 4.527 0.000 0.000 0.314 281 F C -1.296 174.369 175.800 -0.225 0.000 1.075 281 F CA -1.483 56.467 58.000 -0.084 0.000 0.945 281 F CB 0.950 39.945 39.000 -0.009 0.000 1.310 281 F HN 0.140 nan 8.300 nan 0.000 0.467 282 W N 2.505 123.835 121.300 0.049 0.000 2.469 282 W HA 0.682 5.342 4.660 0.001 0.000 0.320 282 W C -0.684 175.843 176.519 0.015 0.000 1.086 282 W CA -0.731 56.584 57.345 -0.050 0.000 1.211 282 W CB 1.858 31.330 29.460 0.021 0.000 1.298 282 W HN 0.578 nan 8.180 nan 0.000 0.525 283 V N 0.025 120.006 119.914 0.113 0.000 3.141 283 V HA 0.592 4.713 4.120 0.000 0.000 0.312 283 V C -0.500 175.621 176.094 0.045 0.000 1.157 283 V CA -1.606 60.734 62.300 0.066 0.000 1.041 283 V CB 1.586 33.368 31.823 -0.069 0.000 1.071 283 V HN 0.607 nan 8.190 nan 0.000 0.441 284 N N 0.609 119.327 118.700 0.029 0.000 2.493 284 N HA 0.619 5.359 4.740 0.000 0.000 0.275 284 N C 1.110 176.466 175.510 -0.256 0.000 1.186 284 N CA -0.107 52.939 53.050 -0.007 0.000 0.978 284 N CB 1.575 40.160 38.487 0.163 0.000 1.184 284 N HN 0.989 nan 8.380 nan 0.000 0.487 285 A N 1.170 123.655 122.820 -0.558 0.000 2.067 285 A HA -0.168 4.152 4.320 0.000 0.000 0.219 285 A C 1.298 178.698 177.584 -0.307 0.000 1.158 285 A CA 1.203 52.916 52.037 -0.540 0.000 0.661 285 A CB -0.567 17.992 19.000 -0.735 0.000 0.801 285 A HN 0.824 nan 8.150 nan 0.000 0.452 286 N N -0.104 118.456 118.700 -0.233 0.000 2.313 286 N HA 0.035 4.775 4.740 0.000 0.000 0.207 286 N C 0.189 175.704 175.510 0.007 0.000 1.141 286 N CA 0.557 53.631 53.050 0.039 0.000 0.830 286 N CB -0.657 37.991 38.487 0.268 0.000 1.008 286 N HN 0.140 nan 8.380 nan 0.000 0.481 287 S N 1.995 117.652 115.700 -0.072 0.000 2.575 287 S HA 0.058 4.528 4.470 0.000 0.000 0.295 287 S C -1.226 173.299 174.600 -0.124 0.000 1.267 287 S CA -0.814 57.327 58.200 -0.097 0.000 1.074 287 S CB 0.629 63.745 63.200 -0.141 0.000 0.829 287 S HN 0.257 nan 8.310 nan 0.000 0.497 288 P HA 0.144 nan 4.420 nan 0.000 0.249 288 P C -0.064 177.002 177.300 -0.390 0.000 1.229 288 P CA 0.327 63.308 63.100 -0.199 0.000 0.788 288 P CB 0.139 31.748 31.700 -0.151 0.000 1.072 289 D N 0.433 120.600 120.400 -0.387 0.000 2.340 289 D HA 0.158 4.798 4.640 0.000 0.000 0.217 289 D C 1.053 177.075 176.300 -0.464 0.000 1.081 289 D CA 0.225 53.968 54.000 -0.428 0.000 0.842 289 D CB 0.725 41.362 40.800 -0.272 0.000 0.934 289 D HN 0.387 nan 8.370 nan 0.000 0.511 290 I N -2.654 117.545 120.570 -0.619 0.000 2.892 290 I HA 0.513 4.683 4.170 0.000 0.000 0.306 290 I C -0.769 174.791 176.117 -0.928 0.000 1.078 290 I CA -0.810 60.190 61.300 -0.500 0.000 1.032 290 I CB 2.692 40.622 38.000 -0.116 0.000 1.229 290 I HN -0.256 nan 8.210 nan 0.000 0.435 291 H N 0.835 119.638 119.070 -0.445 0.000 3.012 291 H HA 0.459 5.015 4.556 0.000 0.000 0.367 291 H C -2.834 171.714 175.328 -1.299 0.000 1.211 291 H CA -1.586 53.823 56.048 -1.065 0.000 1.139 291 H CB 2.251 31.070 29.762 -1.573 0.000 1.838 291 H HN 0.405 nan 8.280 nan 0.000 0.550 292 P HA 0.084 nan 4.420 nan 0.000 0.269 292 P C -0.212 176.864 177.300 -0.374 0.000 1.215 292 P CA -0.318 62.237 63.100 -0.908 0.000 0.780 292 P CB 0.363 31.710 31.700 -0.589 0.000 0.898 293 A N 2.004 124.536 122.820 -0.480 0.000 2.580 293 A HA 0.338 4.658 4.320 0.000 0.000 0.244 293 A C 1.551 178.847 177.584 -0.480 0.000 1.045 293 A CA 1.035 52.517 52.037 -0.924 0.000 0.761 293 A CB -1.679 16.279 19.000 -1.736 0.000 0.962 293 A HN 0.917 nan 8.150 nan 0.000 0.512 294 G N 1.400 110.158 108.800 -0.071 0.000 2.213 294 G HA2 -0.341 3.619 3.960 0.000 0.000 0.236 294 G HA3 -0.341 3.619 3.960 0.000 0.000 0.236 294 G C 0.850 175.870 174.900 0.200 0.000 0.991 294 G CA 0.941 46.174 45.100 0.222 0.000 0.629 294 G HN 1.430 nan 8.290 nan 0.000 0.517 295 W N 1.835 123.162 121.300 0.045 0.000 2.338 295 W HA -0.010 4.650 4.660 0.000 0.000 0.304 295 W C 2.395 178.900 176.519 -0.025 0.000 1.212 295 W CA 2.947 60.258 57.345 -0.056 0.000 1.264 295 W CB -0.532 28.839 29.460 -0.149 0.000 1.142 295 W HN 0.548 nan 8.180 nan 0.000 0.512 296 F N 0.803 120.830 119.950 0.128 0.000 2.095 296 F HA -0.234 4.293 4.527 0.000 0.000 0.298 296 F C 2.198 177.884 175.800 -0.190 0.000 1.104 296 F CA 2.082 60.010 58.000 -0.119 0.000 1.232 296 F CB -1.364 37.704 39.000 0.113 0.000 0.987 296 F HN -0.004 nan 8.300 nan 0.000 0.475 297 E N 1.597 120.982 120.200 -1.359 0.000 2.208 297 E HA -0.161 4.189 4.350 0.000 0.000 0.193 297 E C 1.634 177.927 176.600 -0.512 0.000 0.988 297 E CA 1.097 56.871 56.400 -1.044 0.000 0.828 297 E CB -0.156 28.919 29.700 -1.041 0.000 0.763 297 E HN 0.611 nan 8.360 nan 0.000 0.478 298 K N -0.365 119.777 120.400 -0.431 0.000 2.426 298 K HA 0.017 4.338 4.320 0.000 0.000 0.193 298 K C 1.410 177.806 176.600 -0.339 0.000 1.028 298 K CA 1.176 57.286 56.287 -0.295 0.000 1.047 298 K CB 0.412 32.796 32.500 -0.193 0.000 0.821 298 K HN 0.122 nan 8.250 nan 0.000 0.513 299 T N -4.488 109.768 114.554 -0.497 0.000 3.087 299 T HA 0.236 4.586 4.350 0.000 0.000 0.283 299 T C 0.984 175.351 174.700 -0.555 0.000 0.956 299 T CA 0.087 61.875 62.100 -0.520 0.000 0.894 299 T CB 0.974 69.318 68.868 -0.873 0.000 1.160 299 T HN 0.160 nan 8.240 nan 0.000 0.532 300 G N 1.421 109.920 108.800 -0.502 0.000 2.171 300 G HA2 -0.176 3.784 3.960 0.000 0.000 0.238 300 G HA3 -0.176 3.784 3.960 0.000 0.000 0.238 300 G C -0.406 174.133 174.900 -0.601 0.000 1.039 300 G CA -0.122 44.697 45.100 -0.468 0.000 0.759 300 G HN 0.809 nan 8.290 nan 0.000 0.501 301 H N -0.212 118.690 119.070 -0.280 0.000 2.492 301 H HA 0.594 5.150 4.556 0.000 0.000 0.345 301 H C 0.332 175.712 175.328 0.087 0.000 1.136 301 H CA -0.583 55.375 56.048 -0.149 0.000 1.202 301 H CB 1.152 30.619 29.762 -0.491 0.000 1.524 301 H HN 0.196 nan 8.280 nan 0.000 0.506 302 K N 2.002 122.558 120.400 0.260 0.000 2.276 302 K HA 0.248 4.568 4.320 0.000 0.000 0.283 302 K C -0.887 175.815 176.600 0.172 0.000 1.044 302 K CA -0.575 55.841 56.287 0.216 0.000 0.944 302 K CB 0.987 33.563 32.500 0.126 0.000 1.012 302 K HN 0.207 nan 8.250 nan 0.000 0.472 303 L N 3.440 124.650 121.223 -0.022 0.000 2.287 303 L HA 0.171 4.511 4.340 0.000 0.000 0.287 303 L C -0.655 175.966 176.870 -0.416 0.000 1.022 303 L CA -0.380 54.255 54.840 -0.342 0.000 0.814 303 L CB 1.356 42.824 42.059 -0.986 0.000 1.217 303 L HN 0.457 nan 8.230 nan 0.000 0.420 304 Q N 5.766 125.257 119.800 -0.515 0.000 2.332 304 Q HA 0.306 4.646 4.340 0.000 0.000 0.263 304 Q C -2.188 173.532 176.000 -0.467 0.000 0.979 304 Q CA -1.788 53.702 55.803 -0.521 0.000 0.885 304 Q CB 0.287 28.441 28.738 -0.975 0.000 1.218 304 Q HN 0.452 nan 8.270 nan 0.000 0.405 305 P HA 0.162 nan 4.420 nan 0.000 0.272 305 P C -2.374 174.759 177.300 -0.278 0.000 1.230 305 P CA -1.188 61.669 63.100 -0.406 0.000 0.788 305 P CB -0.400 31.222 31.700 -0.129 0.000 0.949 306 P HA 0.039 nan 4.420 nan 0.000 0.267 306 P C -0.182 177.073 177.300 -0.075 0.000 1.200 306 P CA -0.031 62.970 63.100 -0.165 0.000 0.772 306 P CB 0.250 31.823 31.700 -0.212 0.000 0.855 307 K N 1.994 122.252 120.400 -0.238 0.000 2.491 307 K HA 0.119 4.439 4.320 0.000 0.000 0.279 307 K C 1.090 177.598 176.600 -0.154 0.000 1.026 307 K CA 1.052 57.066 56.287 -0.454 0.000 1.070 307 K CB -0.883 30.955 32.500 -1.104 0.000 0.887 307 K HN 0.782 nan 8.250 nan 0.000 0.481 308 G N 2.974 111.728 108.800 -0.077 0.000 2.155 308 G HA2 -0.340 3.620 3.960 0.000 0.000 0.257 308 G HA3 -0.340 3.620 3.960 0.000 0.000 0.257 308 G C 0.052 174.988 174.900 0.061 0.000 0.983 308 G CA 0.453 45.547 45.100 -0.011 0.000 0.676 308 G HN 0.739 nan 8.290 nan 0.000 0.528 314 F N 3.459 123.439 119.950 0.050 0.000 2.410 314 F HA 0.524 5.051 4.527 0.000 0.000 0.348 314 F C -0.356 175.445 175.800 0.002 0.000 1.106 314 F CA -0.077 57.899 58.000 -0.040 0.000 1.163 314 F CB 1.237 40.021 39.000 -0.360 0.000 1.129 314 F HN 0.202 nan 8.300 nan 0.000 0.516 315 S N 5.913 121.157 115.700 -0.760 0.000 2.478 315 S HA 0.217 4.687 4.470 0.000 0.000 0.312 315 S C 0.384 174.485 174.600 -0.832 0.000 1.094 315 S CA -0.731 57.157 58.200 -0.521 0.000 1.081 315 S CB 0.473 63.587 63.200 -0.144 0.000 1.007 315 S HN 0.913 nan 8.310 nan 0.000 0.475 316 W N 3.030 124.125 121.300 -0.342 0.000 2.338 316 W HA -0.167 4.493 4.660 0.000 0.000 0.304 316 W C 2.866 179.396 176.519 0.018 0.000 1.212 316 W CA 1.668 58.997 57.345 -0.027 0.000 1.264 316 W CB -0.278 29.326 29.460 0.240 0.000 1.142 316 W HN 0.932 nan 8.180 nan 0.000 0.512 317 S N -0.296 115.547 115.700 0.238 0.000 2.356 317 S HA -0.337 4.134 4.470 0.000 0.000 0.223 317 S C 1.816 176.485 174.600 0.116 0.000 1.032 317 S CA 1.514 59.814 58.200 0.167 0.000 1.005 317 S CB -0.991 62.278 63.200 0.115 0.000 0.867 317 S HN 0.519 nan 8.310 nan 0.000 0.449 318 Q N -0.534 119.298 119.800 0.054 0.000 2.084 318 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 318 Q C 2.074 178.146 176.000 0.121 0.000 0.978 318 Q CA 1.527 57.363 55.803 0.055 0.000 0.844 318 Q CB -0.382 28.367 28.738 0.018 0.000 0.898 318 Q HN 0.700 nan 8.270 nan 0.000 0.426 319 Y N 0.681 120.928 120.300 -0.088 0.000 2.242 319 Y HA -0.113 4.437 4.550 0.000 0.000 0.291 319 Y C 1.705 177.679 175.900 0.124 0.000 1.137 319 Y CA 1.233 59.328 58.100 -0.009 0.000 1.181 319 Y CB -0.070 38.271 38.460 -0.199 0.000 0.989 319 Y HN 0.117 nan 8.280 nan 0.000 0.527 320 L N -0.655 120.694 121.223 0.209 0.000 2.156 320 L HA -0.141 4.199 4.340 0.000 0.000 0.208 320 L C 2.667 179.577 176.870 0.066 0.000 1.095 320 L CA 1.190 56.117 54.840 0.146 0.000 0.770 320 L CB -0.431 41.776 42.059 0.247 0.000 0.914 320 L HN 0.063 nan 8.230 nan 0.000 0.439 321 R N -0.197 120.349 120.500 0.077 0.000 2.075 321 R HA -0.120 4.220 4.340 0.000 0.000 0.232 321 R C 2.473 178.792 176.300 0.033 0.000 1.126 321 R CA 1.623 57.755 56.100 0.053 0.000 0.963 321 R CB -0.004 30.331 30.300 0.058 0.000 0.858 321 R HN 0.236 nan 8.270 nan 0.000 0.435 322 S N -0.288 115.435 115.700 0.038 0.000 2.356 322 S HA -0.146 4.324 4.470 0.000 0.000 0.223 322 S C 1.939 176.528 174.600 -0.019 0.000 1.032 322 S CA 1.977 60.195 58.200 0.029 0.000 1.005 322 S CB -0.352 62.900 63.200 0.086 0.000 0.867 322 S HN 0.641 nan 8.310 nan 0.000 0.449 323 T N -1.380 113.118 114.554 -0.095 0.000 3.067 323 T HA 0.208 4.558 4.350 0.000 0.000 0.257 323 T C 0.725 175.392 174.700 -0.055 0.000 1.105 323 T CA 0.173 62.197 62.100 -0.127 0.000 1.104 323 T CB -0.258 68.426 68.868 -0.307 0.000 0.925 323 T HN 0.178 nan 8.240 nan 0.000 0.498 324 R N 0.812 121.297 120.500 -0.024 0.000 3.502 324 R HA -0.117 4.223 4.340 0.000 0.000 0.266 324 R C 0.281 176.588 176.300 0.011 0.000 1.077 324 R CA 0.514 56.617 56.100 0.004 0.000 0.718 324 R CB -2.369 27.935 30.300 0.008 0.000 1.120 324 R HN 0.794 nan 8.270 nan 0.000 0.457 325 A N 0.134 122.961 122.820 0.011 0.000 2.257 325 A HA 0.479 4.799 4.320 0.000 0.000 0.289 325 A C -0.024 177.601 177.584 0.069 0.000 1.095 325 A CA -0.353 51.707 52.037 0.039 0.000 0.836 325 A CB 0.710 19.738 19.000 0.047 0.000 1.111 325 A HN 0.285 nan 8.150 nan 0.000 0.497 326 Q N 0.457 120.298 119.800 0.069 0.000 2.271 326 Q HA 0.548 4.888 4.340 0.000 0.000 0.258 326 Q C -0.349 175.697 176.000 0.076 0.000 0.936 326 Q CA -0.673 55.168 55.803 0.063 0.000 0.909 326 Q CB 1.367 30.129 28.738 0.041 0.000 1.253 326 Q HN 0.899 nan 8.270 nan 0.000 0.440 327 A N 2.940 125.787 122.820 0.045 0.000 2.450 327 A HA 0.496 4.816 4.320 0.000 0.000 0.255 327 A C 0.076 177.670 177.584 0.017 0.000 1.096 327 A CA 0.199 52.225 52.037 -0.017 0.000 0.778 327 A CB 0.225 19.131 19.000 -0.157 0.000 1.031 327 A HN 0.871 nan 8.150 nan 0.000 0.494 328 A N 4.904 127.771 122.820 0.079 0.000 2.566 328 A HA 0.429 4.749 4.320 0.000 0.000 0.245 328 A C -2.123 175.507 177.584 0.077 0.000 1.056 328 A CA -0.605 51.484 52.037 0.086 0.000 0.757 328 A CB -0.756 18.410 19.000 0.278 0.000 0.979 328 A HN 0.648 nan 8.150 nan 0.000 0.508 329 P HA 0.042 nan 4.420 nan 0.000 0.266 329 P C 0.545 177.847 177.300 0.002 0.000 1.195 329 P CA -0.000 63.063 63.100 -0.061 0.000 0.768 329 P CB 0.494 32.102 31.700 -0.154 0.000 0.838 330 K N 2.026 122.490 120.400 0.106 0.000 2.113 330 K HA -0.242 4.078 4.320 0.000 0.000 0.208 330 K C 1.883 178.616 176.600 0.223 0.000 1.047 330 K CA 1.600 58.004 56.287 0.195 0.000 0.928 330 K CB -0.444 32.136 32.500 0.134 0.000 0.716 330 K HN 0.721 nan 8.250 nan 0.000 0.446 331 H N 0.571 119.712 119.070 0.118 0.000 2.521 331 H HA -0.029 4.527 4.556 0.000 0.000 0.286 331 H C 1.735 177.060 175.328 -0.005 0.000 1.034 331 H CA 0.721 56.808 56.048 0.065 0.000 1.278 331 H CB -0.366 29.409 29.762 0.021 0.000 1.386 331 H HN 0.178 nan 8.280 nan 0.000 0.567 332 L N -0.002 120.884 121.223 -0.562 0.000 2.275 332 L HA -0.020 4.320 4.340 0.000 0.000 0.215 332 L C 0.311 176.901 176.870 -0.466 0.000 1.119 332 L CA 0.521 54.944 54.840 -0.694 0.000 0.790 332 L CB -0.336 40.899 42.059 -1.372 0.000 0.919 332 L HN 0.030 nan 8.230 nan 0.000 0.443 333 F N -0.744 119.151 119.950 -0.093 0.000 2.405 333 F HA 0.119 4.646 4.527 0.000 0.000 0.355 333 F C 1.233 177.037 175.800 0.007 0.000 1.121 333 F CA -0.564 57.426 58.000 -0.017 0.000 1.112 333 F CB 1.063 40.037 39.000 -0.045 0.000 1.126 333 F HN -0.282 nan 8.300 nan 0.000 0.481 334 V N -0.218 119.787 119.914 0.151 0.000 2.667 334 V HA -0.060 4.060 4.120 0.000 0.000 0.252 334 V C 0.748 176.914 176.094 0.119 0.000 1.065 334 V CA 1.298 63.671 62.300 0.122 0.000 1.083 334 V CB -0.224 31.653 31.823 0.091 0.000 0.692 334 V HN 0.598 nan 8.190 nan 0.000 0.468 335 S N 0.136 115.903 115.700 0.111 0.000 2.594 335 S HA 0.504 4.974 4.470 0.000 0.000 0.322 335 S C 0.101 174.767 174.600 0.111 0.000 1.085 335 S CA -0.544 57.714 58.200 0.097 0.000 1.116 335 S CB 1.169 64.399 63.200 0.051 0.000 0.979 335 S HN 0.631 nan 8.310 nan 0.000 0.465 336 Q N 2.384 122.212 119.800 0.047 0.000 2.139 336 Q HA 0.320 4.660 4.340 0.000 0.000 0.219 336 Q C 0.024 175.990 176.000 -0.057 0.000 0.805 336 Q CA -0.252 55.509 55.803 -0.070 0.000 1.024 336 Q CB 0.831 29.385 28.738 -0.307 0.000 1.163 336 Q HN 0.770 nan 8.270 nan 0.000 0.485 337 S N -0.118 115.665 115.700 0.139 0.000 3.698 337 S HA -0.216 4.254 4.470 0.000 0.000 0.338 337 S C 0.273 174.976 174.600 0.171 0.000 1.089 337 S CA 0.904 59.208 58.200 0.173 0.000 0.991 337 S CB -1.536 61.783 63.200 0.199 0.000 0.909 337 S HN 0.668 nan 8.310 nan 0.000 0.485 338 H N -0.186 118.977 119.070 0.155 0.000 2.729 338 H HA 0.167 4.723 4.556 0.000 0.000 0.263 338 H C 1.414 176.804 175.328 0.104 0.000 0.961 338 H CA 0.438 56.555 56.048 0.114 0.000 1.217 338 H CB 0.516 30.344 29.762 0.110 0.000 1.447 338 H HN 0.557 nan 8.280 nan 0.000 0.496 339 S N 1.413 117.253 115.700 0.232 0.000 2.652 339 S HA 0.259 4.729 4.470 0.000 0.000 0.270 339 S C -2.582 172.110 174.600 0.153 0.000 1.243 339 S CA -1.600 56.703 58.200 0.171 0.000 0.999 339 S CB 1.362 64.653 63.200 0.153 0.000 0.973 339 S HN -0.087 nan 8.310 nan 0.000 0.544 340 P HA 0.256 nan 4.420 nan 0.000 0.262 340 P C -2.334 175.052 177.300 0.144 0.000 1.182 340 P CA -0.603 62.572 63.100 0.126 0.000 0.761 340 P CB -0.560 31.206 31.700 0.110 0.000 0.795 341 P HA 0.126 nan 4.420 nan 0.000 0.271 341 P C -2.367 175.048 177.300 0.192 0.000 1.244 341 P CA -1.293 61.913 63.100 0.176 0.000 0.793 341 P CB -0.992 30.805 31.700 0.161 0.000 0.984 342 P HA 0.094 nan 4.420 nan 0.000 0.264 342 P C -0.298 177.169 177.300 0.279 0.000 1.236 342 P CA 0.053 63.307 63.100 0.257 0.000 0.811 342 P CB -0.163 31.721 31.700 0.307 0.000 0.840 343 L N 3.389 124.768 121.223 0.260 0.000 2.771 343 L HA -0.015 4.325 4.340 0.000 0.000 0.278 343 L C 1.768 178.775 176.870 0.228 0.000 1.175 343 L CA 1.910 56.922 54.840 0.286 0.000 0.973 343 L CB -0.995 41.267 42.059 0.338 0.000 1.286 343 L HN 0.828 nan 8.230 nan 0.000 0.481 344 G N 2.648 111.497 108.800 0.081 0.000 2.232 344 G HA2 -0.287 3.673 3.960 0.000 0.000 0.226 344 G HA3 -0.287 3.673 3.960 0.000 0.000 0.226 344 G C 0.087 174.627 174.900 -0.600 0.000 0.996 344 G CA -0.475 44.395 45.100 -0.382 0.000 0.626 344 G HN 0.382 nan 8.290 nan 0.000 0.509 345 F N 2.888 122.630 119.950 -0.347 0.000 2.313 345 F HA 0.552 5.079 4.527 0.000 0.000 0.369 345 F C 0.592 176.241 175.800 -0.251 0.000 1.109 345 F CA -0.576 57.140 58.000 -0.475 0.000 1.132 345 F CB 1.273 39.747 39.000 -0.877 0.000 1.291 345 F HN -0.047 nan 8.300 nan 0.000 0.496 346 Q N 2.264 122.006 119.800 -0.097 0.000 2.235 346 Q HA 0.389 4.729 4.340 0.000 0.000 0.256 346 Q C -0.176 175.815 176.000 -0.015 0.000 0.951 346 Q CA -0.952 54.835 55.803 -0.027 0.000 0.890 346 Q CB 2.850 31.565 28.738 -0.037 0.000 1.279 346 Q HN 0.306 nan 8.270 nan 0.000 0.444 347 V N 1.406 121.333 119.914 0.022 0.000 2.752 347 V HA 0.057 4.177 4.120 0.000 0.000 0.306 347 V C 1.482 177.576 176.094 0.001 0.000 1.099 347 V CA 2.007 64.321 62.300 0.022 0.000 1.240 347 V CB -0.047 31.790 31.823 0.025 0.000 0.887 347 V HN 1.151 nan 8.190 nan 0.000 0.499 348 G N 3.456 112.260 108.800 0.007 0.000 2.268 348 G HA2 -0.248 3.712 3.960 0.000 0.000 0.240 348 G HA3 -0.248 3.712 3.960 0.000 0.000 0.240 348 G C 0.201 175.104 174.900 0.004 0.000 1.010 348 G CA 0.229 45.333 45.100 0.007 0.000 0.618 348 G HN 0.561 nan 8.290 nan 0.000 0.516 349 M N 0.710 120.295 119.600 -0.025 0.000 2.232 349 M HA 0.444 4.924 4.480 0.000 0.000 0.321 349 M C 0.693 176.990 176.300 -0.004 0.000 1.101 349 M CA 0.590 55.859 55.300 -0.050 0.000 1.181 349 M CB 0.605 33.122 32.600 -0.138 0.000 1.432 349 M HN 0.119 nan 8.290 nan 0.000 0.457 350 K N 1.801 122.204 120.400 0.005 0.000 2.350 350 K HA 0.918 5.238 4.320 0.000 0.000 0.241 350 K C -1.027 175.568 176.600 -0.009 0.000 0.994 350 K CA -0.815 55.530 56.287 0.097 0.000 0.839 350 K CB 2.319 34.997 32.500 0.297 0.000 1.244 350 K HN 0.691 nan 8.250 nan 0.000 0.443 351 L N -2.863 118.409 121.223 0.082 0.000 3.133 351 L HA 0.486 4.826 4.340 0.000 0.000 0.289 351 L C -1.686 175.315 176.870 0.220 0.000 1.012 351 L CA -1.183 53.690 54.840 0.054 0.000 1.001 351 L CB 1.558 43.773 42.059 0.260 0.000 1.580 351 L HN 0.473 nan 8.230 nan 0.000 0.373 352 E N 0.393 120.710 120.200 0.195 0.000 2.187 352 E HA 0.776 5.126 4.350 0.000 0.000 0.268 352 E C -1.079 175.661 176.600 0.233 0.000 0.896 352 E CA -0.904 55.669 56.400 0.289 0.000 0.766 352 E CB 2.284 32.187 29.700 0.337 0.000 1.142 352 E HN 0.808 nan 8.360 nan 0.000 0.408 353 A N 2.339 125.311 122.820 0.252 0.000 2.422 353 A HA 0.460 4.780 4.320 0.000 0.000 0.302 353 A C -0.583 177.265 177.584 0.441 0.000 1.041 353 A CA -0.695 51.512 52.037 0.285 0.000 0.708 353 A CB 1.295 20.337 19.000 0.071 0.000 1.257 353 A HN 0.393 nan 8.150 nan 0.000 0.414 354 V N 2.535 122.703 119.914 0.422 0.000 2.529 354 V HA 0.057 4.178 4.120 0.000 0.000 0.292 354 V C 0.387 176.717 176.094 0.392 0.000 1.028 354 V CA 0.081 62.587 62.300 0.343 0.000 1.074 354 V CB 0.874 32.875 31.823 0.297 0.000 0.958 354 V HN 0.890 nan 8.190 nan 0.000 0.481 355 D N 5.365 125.813 120.400 0.078 0.000 2.338 355 D HA 0.074 4.714 4.640 0.000 0.000 0.255 355 D C 1.245 177.463 176.300 -0.137 0.000 1.237 355 D CA -0.294 53.547 54.000 -0.266 0.000 0.883 355 D CB 0.751 41.144 40.800 -0.678 0.000 1.087 355 D HN 0.296 nan 8.370 nan 0.000 0.485 356 R N 3.790 124.231 120.500 -0.097 0.000 2.189 356 R HA -0.024 4.317 4.340 0.000 0.000 0.223 356 R C 1.577 177.770 176.300 -0.179 0.000 1.092 356 R CA 0.748 56.692 56.100 -0.260 0.000 0.989 356 R CB -0.240 29.775 30.300 -0.475 0.000 0.876 356 R HN 0.613 nan 8.270 nan 0.000 0.457 357 M N -0.014 119.516 119.600 -0.116 0.000 2.288 357 M HA 0.010 4.490 4.480 0.000 0.000 0.266 357 M C 0.054 176.294 176.300 -0.099 0.000 1.072 357 M CA 0.949 56.199 55.300 -0.085 0.000 1.132 357 M CB -0.241 32.352 32.600 -0.013 0.000 1.386 357 M HN -0.081 nan 8.290 nan 0.000 0.432 358 N N 0.700 119.315 118.700 -0.142 0.000 2.791 358 N HA 0.244 4.984 4.740 0.000 0.000 0.265 358 N C -2.289 173.145 175.510 -0.127 0.000 1.580 358 N CA -0.947 52.018 53.050 -0.142 0.000 0.809 358 N CB 1.187 39.559 38.487 -0.192 0.000 1.178 358 N HN -0.009 nan 8.380 nan 0.000 0.499 359 P HA -0.048 nan 4.420 nan 0.000 0.239 359 P C 1.194 178.485 177.300 -0.015 0.000 1.184 359 P CA 0.840 63.904 63.100 -0.059 0.000 0.760 359 P CB 0.234 31.893 31.700 -0.069 0.000 0.884 360 S N -1.727 113.955 115.700 -0.031 0.000 2.558 360 S HA 0.088 4.558 4.470 0.000 0.000 0.217 360 S C 0.605 175.202 174.600 -0.005 0.000 0.975 360 S CA -0.059 58.137 58.200 -0.008 0.000 0.912 360 S CB -0.742 62.445 63.200 -0.021 0.000 0.776 360 S HN 0.052 nan 8.310 nan 0.000 0.526 361 L N 2.497 123.698 121.223 -0.037 0.000 2.265 361 L HA 0.568 4.908 4.340 0.000 0.000 0.289 361 L C -0.867 176.018 176.870 0.025 0.000 1.033 361 L CA -0.805 54.008 54.840 -0.046 0.000 0.814 361 L CB 1.561 43.523 42.059 -0.161 0.000 1.203 361 L HN -0.015 nan 8.230 nan 0.000 0.423 362 V N 2.480 122.451 119.914 0.095 0.000 2.435 362 V HA 0.461 4.581 4.120 0.000 0.000 0.290 362 V C -0.129 176.057 176.094 0.154 0.000 1.030 362 V CA -0.346 62.067 62.300 0.188 0.000 0.881 362 V CB 1.698 33.687 31.823 0.275 0.000 0.983 362 V HN 0.882 nan 8.190 nan 0.000 0.445 363 C N 3.326 122.757 119.300 0.218 0.000 2.898 363 C HA 0.531 4.991 4.460 0.000 0.000 0.304 363 C C 0.113 175.208 174.990 0.174 0.000 1.237 363 C CA -1.063 58.053 59.018 0.164 0.000 1.529 363 C CB 1.822 29.717 27.740 0.259 0.000 2.021 363 C HN 0.612 nan 8.230 nan 0.000 0.474 364 V N 2.596 122.490 119.914 -0.033 0.000 2.539 364 V HA 0.363 4.483 4.120 0.000 0.000 0.300 364 V C 0.664 176.815 176.094 0.096 0.000 1.019 364 V CA 0.916 63.185 62.300 -0.051 0.000 1.160 364 V CB -0.301 31.139 31.823 -0.639 0.000 0.901 364 V HN 1.087 nan 8.190 nan 0.000 0.481 365 A N 4.707 127.639 122.820 0.186 0.000 2.498 365 A HA 0.875 5.195 4.320 0.000 0.000 0.298 365 A C -0.439 177.209 177.584 0.106 0.000 1.075 365 A CA -0.551 51.462 52.037 -0.039 0.000 0.714 365 A CB 2.126 20.953 19.000 -0.288 0.000 1.299 365 A HN 0.662 nan 8.150 nan 0.000 0.407 366 S N -0.455 115.270 115.700 0.040 0.000 2.568 366 S HA 0.611 5.081 4.470 0.000 0.000 0.293 366 S C -0.659 173.969 174.600 0.046 0.000 1.089 366 S CA -0.528 57.733 58.200 0.101 0.000 0.945 366 S CB 1.787 65.090 63.200 0.171 0.000 1.077 366 S HN 0.723 nan 8.310 nan 0.000 0.485 367 V N 2.793 122.734 119.914 0.045 0.000 2.432 367 V HA 0.312 4.432 4.120 0.000 0.000 0.271 367 V C 1.246 177.361 176.094 0.035 0.000 1.046 367 V CA -0.017 62.309 62.300 0.043 0.000 0.945 367 V CB 0.613 32.444 31.823 0.015 0.000 0.992 367 V HN 1.163 nan 8.190 nan 0.000 0.471 368 T N -0.948 113.613 114.554 0.011 0.000 3.003 368 T HA 0.251 4.601 4.350 0.000 0.000 0.261 368 T C 0.067 174.787 174.700 0.033 0.000 1.003 368 T CA -0.079 62.020 62.100 -0.003 0.000 0.917 368 T CB 0.367 69.198 68.868 -0.063 0.000 1.084 368 T HN 0.543 nan 8.240 nan 0.000 0.522 369 D N 0.165 120.600 120.400 0.057 0.000 2.886 369 D HA 0.470 5.110 4.640 0.000 0.000 0.216 369 D C -1.790 174.692 176.300 0.305 0.000 1.256 369 D CA -0.371 53.755 54.000 0.211 0.000 0.844 369 D CB 2.555 43.517 40.800 0.270 0.000 1.669 369 D HN 0.022 nan 8.370 nan 0.000 0.513 370 V N 2.802 122.967 119.914 0.419 0.000 2.525 370 V HA 0.575 4.695 4.120 0.000 0.000 0.299 370 V C -0.489 175.899 176.094 0.491 0.000 1.034 370 V CA -0.675 61.891 62.300 0.444 0.000 0.863 370 V CB 1.880 33.876 31.823 0.288 0.000 0.999 370 V HN 0.433 nan 8.190 nan 0.000 0.423 371 V N 4.203 124.430 119.914 0.521 0.000 2.524 371 V HA 0.485 4.605 4.120 0.000 0.000 0.297 371 V C 0.216 176.472 176.094 0.269 0.000 1.035 371 V CA -0.481 62.050 62.300 0.384 0.000 0.867 371 V CB 1.166 33.176 31.823 0.313 0.000 1.004 371 V HN 0.997 nan 8.190 nan 0.000 0.426 372 D N 3.403 123.943 120.400 0.233 0.000 3.771 372 D HA -0.274 4.366 4.640 0.000 0.000 0.145 372 D C 1.523 177.936 176.300 0.188 0.000 0.892 372 D CA 2.206 56.319 54.000 0.188 0.000 1.080 372 D CB -0.718 40.174 40.800 0.153 0.000 0.498 372 D HN 0.851 nan 8.370 nan 0.000 0.499 373 S N 1.014 116.807 115.700 0.155 0.000 2.605 373 S HA 0.231 4.701 4.470 0.000 0.000 0.217 373 S C 0.750 175.443 174.600 0.154 0.000 0.958 373 S CA 0.021 58.311 58.200 0.151 0.000 0.919 373 S CB 0.471 63.741 63.200 0.117 0.000 0.780 373 S HN 0.280 nan 8.310 nan 0.000 0.507 374 R N 0.525 121.137 120.500 0.187 0.000 2.832 374 R HA 0.710 5.051 4.340 0.000 0.000 0.271 374 R C -1.168 175.376 176.300 0.406 0.000 0.996 374 R CA -0.854 55.355 56.100 0.182 0.000 0.977 374 R CB 1.277 31.672 30.300 0.159 0.000 1.168 374 R HN 0.430 nan 8.270 nan 0.000 0.482 375 F N -0.858 119.249 119.950 0.261 0.000 2.599 375 F HA 0.544 5.071 4.527 0.000 0.000 0.311 375 F C -1.244 174.471 175.800 -0.142 0.000 1.076 375 F CA -1.614 56.464 58.000 0.129 0.000 0.937 375 F CB 0.919 39.895 39.000 -0.040 0.000 1.282 375 F HN 0.189 nan 8.300 nan 0.000 0.460 376 L N 3.929 124.904 121.223 -0.414 0.000 2.264 376 L HA 0.604 4.944 4.340 0.000 0.000 0.289 376 L C -0.526 176.153 176.870 -0.317 0.000 1.044 376 L CA -0.785 53.558 54.840 -0.829 0.000 0.807 376 L CB 1.213 42.538 42.059 -1.222 0.000 1.192 376 L HN 0.765 nan 8.230 nan 0.000 0.425 377 V N 5.229 124.905 119.914 -0.398 0.000 2.455 377 V HA 0.380 4.500 4.120 0.000 0.000 0.273 377 V C -0.748 175.062 176.094 -0.472 0.000 1.045 377 V CA -0.181 61.868 62.300 -0.419 0.000 0.976 377 V CB 0.648 32.148 31.823 -0.538 0.000 0.993 377 V HN 0.967 nan 8.190 nan 0.000 0.475 378 H N 5.608 124.429 119.070 -0.414 0.000 2.495 378 H HA 0.585 5.141 4.556 0.000 0.000 0.348 378 H C -1.206 173.912 175.328 -0.349 0.000 1.113 378 H CA -1.022 54.868 56.048 -0.264 0.000 1.195 378 H CB 1.453 31.169 29.762 -0.077 0.000 1.521 378 H HN 0.658 nan 8.280 nan 0.000 0.509 379 F N 3.145 122.767 119.950 -0.546 0.000 2.413 379 F HA 0.152 4.679 4.527 0.000 0.000 0.359 379 F C 0.280 175.937 175.800 -0.239 0.000 1.122 379 F CA -0.645 57.177 58.000 -0.297 0.000 1.160 379 F CB 0.324 39.142 39.000 -0.303 0.000 1.146 379 F HN 0.563 nan 8.300 nan 0.000 0.514 380 D N 3.081 123.534 120.400 0.090 0.000 2.531 380 D HA -0.085 4.556 4.640 0.000 0.000 0.239 380 D C 0.896 177.273 176.300 0.127 0.000 1.144 380 D CA 0.988 55.089 54.000 0.168 0.000 0.869 380 D CB 0.090 41.018 40.800 0.213 0.000 1.160 380 D HN 0.520 nan 8.370 nan 0.000 0.484 381 N N 0.746 119.520 118.700 0.124 0.000 2.741 381 N HA -0.206 4.534 4.740 0.000 0.000 0.251 381 N C -1.270 174.063 175.510 -0.296 0.000 1.112 381 N CA 0.578 53.595 53.050 -0.055 0.000 0.750 381 N CB -0.956 37.455 38.487 -0.128 0.000 1.119 381 N HN 0.475 nan 8.380 nan 0.000 0.561 382 W N 0.413 121.752 121.300 0.066 0.000 2.703 382 W HA 0.399 5.059 4.660 0.000 0.000 0.359 382 W C 0.709 177.372 176.519 0.240 0.000 1.168 382 W CA -0.469 56.929 57.345 0.088 0.000 1.177 382 W CB 0.235 29.681 29.460 -0.023 0.000 1.434 382 W HN 0.050 nan 8.180 nan 0.000 0.618 383 D N -0.583 120.152 120.400 0.558 0.000 2.433 383 D HA -0.014 4.626 4.640 0.000 0.000 0.255 383 D C 0.771 177.380 176.300 0.516 0.000 1.226 383 D CA -0.199 54.073 54.000 0.453 0.000 1.015 383 D CB 0.233 41.229 40.800 0.327 0.000 1.091 383 D HN 0.492 nan 8.370 nan 0.000 0.527 384 D N -1.194 119.445 120.400 0.397 0.000 2.363 384 D HA -0.104 4.536 4.640 0.000 0.000 0.226 384 D C 1.110 177.539 176.300 0.216 0.000 1.020 384 D CA 0.281 54.495 54.000 0.357 0.000 0.892 384 D CB -0.470 40.479 40.800 0.248 0.000 0.900 384 D HN 0.317 nan 8.370 nan 0.000 0.531 385 T N -0.349 114.276 114.554 0.118 0.000 2.881 385 T HA -0.146 4.204 4.350 0.000 0.000 0.270 385 T C 0.771 175.305 174.700 -0.277 0.000 1.068 385 T CA 1.054 63.028 62.100 -0.210 0.000 1.131 385 T CB -0.261 68.391 68.868 -0.359 0.000 0.871 385 T HN 0.335 nan 8.240 nan 0.000 0.479 386 Y N 0.561 120.899 120.300 0.062 0.000 2.478 386 Y HA 0.250 4.800 4.550 0.000 0.000 0.261 386 Y C 0.863 176.924 175.900 0.269 0.000 1.127 386 Y CA -0.953 57.181 58.100 0.056 0.000 1.288 386 Y CB 0.018 38.376 38.460 -0.171 0.000 1.084 386 Y HN 0.051 nan 8.280 nan 0.000 0.530 387 D N 0.834 121.434 120.400 0.333 0.000 2.478 387 D HA 0.004 4.644 4.640 0.000 0.000 0.234 387 D C -0.587 175.789 176.300 0.127 0.000 1.154 387 D CA 1.028 55.107 54.000 0.132 0.000 0.874 387 D CB 0.151 40.992 40.800 0.069 0.000 1.198 387 D HN 0.298 nan 8.370 nan 0.000 0.455 388 Y N -2.021 118.261 120.300 -0.031 0.000 2.552 388 Y HA 0.550 5.100 4.550 0.000 0.000 0.337 388 Y C -1.444 174.335 175.900 -0.201 0.000 1.094 388 Y CA -1.679 56.388 58.100 -0.056 0.000 1.028 388 Y CB 0.330 38.801 38.460 0.019 0.000 1.321 388 Y HN 0.257 nan 8.280 nan 0.000 0.456 389 W N 2.390 123.751 121.300 0.101 0.000 2.272 389 W HA 0.585 5.245 4.660 0.000 0.000 0.318 389 W C -0.104 176.363 176.519 -0.087 0.000 1.255 389 W CA 0.166 57.480 57.345 -0.052 0.000 1.200 389 W CB 1.382 30.817 29.460 -0.042 0.000 1.170 389 W HN 1.002 nan 8.180 nan 0.000 0.549 390 C N 0.546 119.748 119.300 -0.164 0.000 3.316 390 C HA 0.768 5.228 4.460 0.000 0.000 0.360 390 C C -0.674 173.893 174.990 -0.706 0.000 1.560 390 C CA -0.974 57.855 59.018 -0.316 0.000 1.229 390 C CB 1.252 28.876 27.740 -0.193 0.000 1.823 390 C HN 0.678 nan 8.230 nan 0.000 0.440 391 D N -0.950 119.167 120.400 -0.471 0.000 2.497 391 D HA 0.613 5.253 4.640 0.000 0.000 0.243 391 D C -2.413 173.777 176.300 -0.184 0.000 1.039 391 D CA -1.915 51.885 54.000 -0.335 0.000 1.052 391 D CB 0.374 41.117 40.800 -0.096 0.000 1.344 391 D HN 0.229 nan 8.370 nan 0.000 0.553 392 P HA -0.139 nan 4.420 nan 0.000 0.218 392 P C 0.960 178.290 177.300 0.049 0.000 1.146 392 P CA 1.913 65.003 63.100 -0.016 0.000 0.820 392 P CB 0.041 31.826 31.700 0.142 0.000 0.778 393 S N -2.683 113.029 115.700 0.021 0.000 2.575 393 S HA 0.098 4.568 4.470 0.000 0.000 0.215 393 S C 0.889 175.446 174.600 -0.071 0.000 0.966 393 S CA -0.378 57.828 58.200 0.011 0.000 0.911 393 S CB -0.912 62.304 63.200 0.027 0.000 0.780 393 S HN 0.042 nan 8.310 nan 0.000 0.514 394 S N 3.619 119.269 115.700 -0.084 0.000 2.575 394 S HA 0.138 4.609 4.470 0.000 0.000 0.295 394 S C -1.180 173.228 174.600 -0.321 0.000 1.267 394 S CA -0.879 57.233 58.200 -0.147 0.000 1.074 394 S CB 0.593 63.774 63.200 -0.031 0.000 0.829 394 S HN 0.316 nan 8.310 nan 0.000 0.497 395 P HA -0.013 nan 4.420 nan 0.000 0.239 395 P C -0.030 176.744 177.300 -0.876 0.000 1.184 395 P CA 0.882 63.452 63.100 -0.882 0.000 0.760 395 P CB -0.171 30.733 31.700 -1.327 0.000 0.884 396 Y N 0.133 120.309 120.300 -0.208 0.000 2.458 396 Y HA 0.264 4.814 4.550 0.000 0.000 0.256 396 Y C 1.571 177.392 175.900 -0.132 0.000 1.159 396 Y CA -0.772 57.256 58.100 -0.119 0.000 1.261 396 Y CB -0.229 38.204 38.460 -0.046 0.000 1.119 396 Y HN -0.036 nan 8.280 nan 0.000 0.524 397 I N -2.339 118.107 120.570 -0.206 0.000 2.603 397 I HA 0.616 4.786 4.170 0.000 0.000 0.300 397 I C -0.601 175.192 176.117 -0.540 0.000 1.017 397 I CA -0.743 60.509 61.300 -0.080 0.000 1.098 397 I CB 2.233 40.415 38.000 0.304 0.000 1.279 397 I HN -0.106 nan 8.210 nan 0.000 0.437 398 H N 2.243 121.216 119.070 -0.161 0.000 3.008 398 H HA 0.487 5.043 4.556 0.000 0.000 0.354 398 H C -2.787 171.964 175.328 -0.962 0.000 1.252 398 H CA -1.579 54.041 56.048 -0.714 0.000 1.117 398 H CB 2.227 31.405 29.762 -0.973 0.000 1.857 398 H HN 0.426 nan 8.280 nan 0.000 0.547 399 P HA 0.016 nan 4.420 nan 0.000 0.274 399 P C 0.181 177.272 177.300 -0.347 0.000 1.231 399 P CA -0.440 62.154 63.100 -0.844 0.000 0.790 399 P CB 0.752 32.025 31.700 -0.712 0.000 0.951 400 V N 2.315 121.956 119.914 -0.455 0.000 2.678 400 V HA 0.080 4.200 4.120 0.000 0.000 0.304 400 V C 1.835 177.679 176.094 -0.417 0.000 1.086 400 V CA 2.534 64.355 62.300 -0.798 0.000 1.246 400 V CB -0.896 30.191 31.823 -1.227 0.000 0.861 400 V HN 1.100 nan 8.190 nan 0.000 0.491 401 G N 4.332 113.016 108.800 -0.192 0.000 2.213 401 G HA2 -0.321 3.639 3.960 0.000 0.000 0.226 401 G HA3 -0.321 3.639 3.960 0.000 0.000 0.226 401 G C 0.524 175.468 174.900 0.074 0.000 0.992 401 G CA 0.595 45.700 45.100 0.008 0.000 0.632 401 G HN 0.892 nan 8.290 nan 0.000 0.511 402 W N 0.808 122.056 121.300 -0.087 0.000 2.358 402 W HA -0.013 4.647 4.660 0.000 0.000 0.303 402 W C 2.520 178.989 176.519 -0.083 0.000 1.208 402 W CA 2.548 59.827 57.345 -0.111 0.000 1.274 402 W CB -0.567 28.792 29.460 -0.169 0.000 1.138 402 W HN 0.325 nan 8.180 nan 0.000 0.515 403 C N -0.076 119.290 119.300 0.110 0.000 2.432 403 C HA -0.233 4.227 4.460 0.000 0.000 0.277 403 C C 2.749 177.634 174.990 -0.175 0.000 1.249 403 C CA 1.750 60.725 59.018 -0.071 0.000 1.725 403 C CB -1.381 26.449 27.740 0.149 0.000 2.028 403 C HN 0.532 nan 8.230 nan 0.000 0.477 404 Q N 0.710 120.482 119.800 -0.046 0.000 2.061 404 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 404 Q C 2.149 178.079 176.000 -0.118 0.000 0.984 404 Q CA 1.832 57.611 55.803 -0.041 0.000 0.846 404 Q CB -0.131 28.633 28.738 0.044 0.000 0.902 404 Q HN 0.457 nan 8.270 nan 0.000 0.421 405 K N -0.081 120.220 120.400 -0.165 0.000 2.152 405 K HA -0.151 4.170 4.320 0.000 0.000 0.206 405 K C 1.922 178.340 176.600 -0.303 0.000 1.048 405 K CA 1.432 57.595 56.287 -0.206 0.000 0.933 405 K CB 0.161 32.543 32.500 -0.198 0.000 0.721 405 K HN 0.254 nan 8.250 nan 0.000 0.447 406 Q N -1.513 118.001 119.800 -0.477 0.000 2.354 406 Q HA 0.170 4.511 4.340 0.000 0.000 0.203 406 Q C 1.079 176.896 176.000 -0.306 0.000 0.933 406 Q CA 1.007 56.502 55.803 -0.514 0.000 0.901 406 Q CB 0.557 28.725 28.738 -0.950 0.000 1.007 406 Q HN 0.471 nan 8.270 nan 0.000 0.495 407 G N 1.363 110.023 108.800 -0.233 0.000 2.136 407 G HA2 -0.196 3.764 3.960 0.000 0.000 0.242 407 G HA3 -0.196 3.764 3.960 0.000 0.000 0.242 407 G C -0.078 174.749 174.900 -0.123 0.000 0.989 407 G CA 0.010 45.026 45.100 -0.141 0.000 0.682 407 G HN 0.036 nan 8.290 nan 0.000 0.522 408 K N 0.599 120.902 120.400 -0.161 0.000 2.143 408 K HA 0.488 4.808 4.320 0.000 0.000 0.272 408 K C -2.386 174.193 176.600 -0.036 0.000 1.001 408 K CA -2.224 54.006 56.287 -0.096 0.000 0.915 408 K CB 1.046 33.478 32.500 -0.114 0.000 1.047 408 K HN 0.033 nan 8.250 nan 0.000 0.458 409 P HA 0.024 nan 4.420 nan 0.000 0.266 409 P C -0.518 176.794 177.300 0.021 0.000 1.215 409 P CA -0.390 62.710 63.100 0.001 0.000 0.763 409 P CB 0.314 32.011 31.700 -0.004 0.000 0.806 410 L N 4.303 125.534 121.223 0.014 0.000 2.276 410 L HA 0.360 4.701 4.340 0.000 0.000 0.286 410 L C -0.151 176.657 176.870 -0.104 0.000 1.061 410 L CA 0.368 55.206 54.840 -0.003 0.000 0.807 410 L CB 0.794 42.867 42.059 0.023 0.000 1.177 410 L HN 0.225 nan 8.230 nan 0.000 0.429 411 T N 7.564 122.053 114.554 -0.107 0.000 2.729 411 T HA 0.424 4.775 4.350 0.000 0.000 0.296 411 T C -2.358 172.160 174.700 -0.303 0.000 0.928 411 T CA -0.788 61.225 62.100 -0.144 0.000 1.045 411 T CB 0.749 69.564 68.868 -0.087 0.000 0.902 411 T HN 0.513 nan 8.240 nan 0.000 0.500 412 P HA 0.411 nan 4.420 nan 0.000 0.282 412 P C -2.731 174.315 177.300 -0.424 0.000 1.287 412 P CA -2.192 60.409 63.100 -0.831 0.000 0.792 412 P CB -0.520 30.573 31.700 -1.011 0.000 1.163 413 P HA 0.035 nan 4.420 nan 0.000 0.266 413 P C -0.169 177.039 177.300 -0.152 0.000 1.195 413 P CA 0.175 63.160 63.100 -0.192 0.000 0.768 413 P CB 0.024 31.617 31.700 -0.178 0.000 0.838 414 Q N 2.942 122.503 119.800 -0.398 0.000 2.308 414 Q HA -0.146 4.194 4.340 0.000 0.000 0.313 414 Q C -0.027 175.795 176.000 -0.296 0.000 1.075 414 Q CA 0.830 56.260 55.803 -0.623 0.000 0.995 414 Q CB -0.359 27.477 28.738 -1.504 0.000 1.107 414 Q HN 0.468 nan 8.270 nan 0.000 0.380 415 D N 1.612 121.909 120.400 -0.171 0.000 3.090 415 D HA -0.278 4.362 4.640 0.000 0.000 0.215 415 D C -0.246 176.045 176.300 -0.014 0.000 1.140 415 D CA 1.026 54.972 54.000 -0.090 0.000 0.937 415 D CB -1.875 38.852 40.800 -0.121 0.000 1.108 415 D HN 0.710 nan 8.370 nan 0.000 0.420 423 C N 6.530 125.176 119.300 -1.090 0.000 2.442 423 C HA 0.357 4.817 4.460 0.000 0.000 0.335 423 C C 0.865 175.348 174.990 -0.845 0.000 1.134 423 C CA -0.628 58.010 59.018 -0.634 0.000 1.344 423 C CB -0.286 27.300 27.740 -0.257 0.000 1.956 423 C HN 1.114 nan 8.230 nan 0.000 0.438 424 W N 2.125 123.189 121.300 -0.394 0.000 2.318 424 W HA -0.142 4.518 4.660 0.000 0.000 0.313 424 W C 2.288 178.786 176.519 -0.035 0.000 1.221 424 W CA 2.062 59.368 57.345 -0.063 0.000 1.266 424 W CB 0.132 29.670 29.460 0.130 0.000 1.150 424 W HN 0.829 nan 8.180 nan 0.000 0.496 425 E N 0.581 120.902 120.200 0.202 0.000 2.038 425 E HA -0.301 4.049 4.350 0.000 0.000 0.195 425 E C 2.169 178.818 176.600 0.081 0.000 1.000 425 E CA 1.560 58.035 56.400 0.125 0.000 0.803 425 E CB -0.268 29.476 29.700 0.074 0.000 0.750 425 E HN 0.179 nan 8.360 nan 0.000 0.448 426 K N -0.412 120.001 120.400 0.022 0.000 2.026 426 K HA -0.218 4.102 4.320 0.000 0.000 0.208 426 K C 2.263 178.913 176.600 0.083 0.000 1.048 426 K CA 1.434 57.737 56.287 0.027 0.000 0.929 426 K CB -0.366 32.132 32.500 -0.004 0.000 0.713 426 K HN 0.133 nan 8.250 nan 0.000 0.439 427 Y N 1.689 121.928 120.300 -0.103 0.000 2.114 427 Y HA -0.240 4.310 4.550 0.000 0.000 0.282 427 Y C 1.864 177.838 175.900 0.124 0.000 1.165 427 Y CA 1.664 59.755 58.100 -0.015 0.000 1.148 427 Y CB -0.359 37.989 38.460 -0.188 0.000 0.972 427 Y HN 0.032 nan 8.280 nan 0.000 0.504 428 L N -0.237 121.084 121.223 0.162 0.000 2.027 428 L HA -0.206 4.134 4.340 0.000 0.000 0.206 428 L C 2.589 179.457 176.870 -0.004 0.000 1.074 428 L CA 1.855 56.741 54.840 0.077 0.000 0.745 428 L CB -0.657 41.499 42.059 0.161 0.000 0.898 428 L HN 0.258 nan 8.230 nan 0.000 0.433 429 E N 0.661 120.875 120.200 0.023 0.000 2.038 429 E HA -0.298 4.053 4.350 0.000 0.000 0.195 429 E C 2.019 178.611 176.600 -0.013 0.000 1.000 429 E CA 1.871 58.276 56.400 0.008 0.000 0.803 429 E CB -0.005 29.707 29.700 0.020 0.000 0.750 429 E HN 0.654 nan 8.360 nan 0.000 0.448 430 E N -0.209 119.984 120.200 -0.012 0.000 2.153 430 E HA -0.159 4.191 4.350 0.000 0.000 0.194 430 E C 1.765 178.332 176.600 -0.055 0.000 0.988 430 E CA 1.704 58.095 56.400 -0.014 0.000 0.811 430 E CB -0.416 29.303 29.700 0.032 0.000 0.746 430 E HN 0.260 nan 8.360 nan 0.000 0.466 431 T N -2.826 111.647 114.554 -0.135 0.000 3.129 431 T HA 0.303 4.654 4.350 0.000 0.000 0.251 431 T C 1.436 176.086 174.700 -0.084 0.000 1.117 431 T CA 0.109 62.118 62.100 -0.152 0.000 1.034 431 T CB 0.183 68.855 68.868 -0.327 0.000 0.968 431 T HN 0.418 nan 8.240 nan 0.000 0.526 432 G N 1.177 109.943 108.800 -0.056 0.000 2.341 432 G HA2 0.000 3.961 3.960 0.000 0.000 0.292 432 G HA3 0.000 3.961 3.960 0.000 0.000 0.292 432 G C 0.174 175.056 174.900 -0.030 0.000 1.021 432 G CA 0.072 45.153 45.100 -0.033 0.000 0.905 432 G HN 1.204 nan 8.290 nan 0.000 0.508 433 A N -0.795 122.004 122.820 -0.035 0.000 2.330 433 A HA 0.923 5.243 4.320 0.000 0.000 0.329 433 A C 0.329 177.908 177.584 -0.008 0.000 1.135 433 A CA 0.208 52.233 52.037 -0.020 0.000 0.817 433 A CB 1.522 20.513 19.000 -0.014 0.000 1.269 433 A HN 0.880 nan 8.150 nan 0.000 0.469 434 S N 0.217 115.905 115.700 -0.021 0.000 2.565 434 S HA 0.653 5.124 4.470 0.000 0.000 0.290 434 S C 0.337 174.895 174.600 -0.070 0.000 1.150 434 S CA -0.157 58.017 58.200 -0.042 0.000 1.058 434 S CB 1.579 64.745 63.200 -0.057 0.000 1.032 434 S HN 1.273 nan 8.310 nan 0.000 0.510 435 A N 2.008 124.762 122.820 -0.111 0.000 2.407 435 A HA 0.454 4.775 4.320 0.000 0.000 0.248 435 A C 0.150 177.608 177.584 -0.210 0.000 1.082 435 A CA -0.460 51.464 52.037 -0.188 0.000 0.785 435 A CB -0.031 18.808 19.000 -0.269 0.000 1.020 435 A HN 0.665 nan 8.150 nan 0.000 0.489 436 V N 4.759 124.527 119.914 -0.243 0.000 2.557 436 V HA 0.087 4.207 4.120 0.000 0.000 0.301 436 V C -1.681 174.189 176.094 -0.375 0.000 1.026 436 V CA -0.632 61.408 62.300 -0.432 0.000 1.137 436 V CB 0.073 31.509 31.823 -0.645 0.000 0.917 436 V HN 0.829 nan 8.190 nan 0.000 0.484 437 P HA 0.065 nan 4.420 nan 0.000 0.266 437 P C 0.966 177.964 177.300 -0.503 0.000 1.195 437 P CA 0.138 62.884 63.100 -0.591 0.000 0.768 437 P CB 0.435 31.561 31.700 -0.956 0.000 0.838 438 T N 1.405 115.823 114.554 -0.226 0.000 2.788 438 T HA -0.121 4.229 4.350 0.000 0.000 0.268 438 T C 1.506 176.259 174.700 0.089 0.000 1.044 438 T CA 1.270 63.360 62.100 -0.016 0.000 1.139 438 T CB -0.495 68.369 68.868 -0.006 0.000 0.867 438 T HN 0.634 nan 8.240 nan 0.000 0.454 439 W N 1.896 123.254 121.300 0.096 0.000 2.392 439 W HA 0.062 4.723 4.660 0.000 0.000 0.279 439 W C 2.120 178.689 176.519 0.083 0.000 1.225 439 W CA 0.510 57.903 57.345 0.080 0.000 1.233 439 W CB -0.990 28.491 29.460 0.034 0.000 1.122 439 W HN 0.244 nan 8.180 nan 0.000 0.561 440 A N 1.238 123.791 122.820 -0.445 0.000 1.972 440 A HA -0.044 4.276 4.320 0.000 0.000 0.219 440 A C 0.637 178.158 177.584 -0.105 0.000 1.169 440 A CA 0.534 52.248 52.037 -0.538 0.000 0.635 440 A CB -1.279 16.879 19.000 -1.405 0.000 0.810 440 A HN 0.214 nan 8.150 nan 0.000 0.446 441 F N 1.412 121.354 119.950 -0.014 0.000 2.471 441 F HA 0.287 4.814 4.527 0.000 0.000 0.365 441 F C 0.463 176.338 175.800 0.123 0.000 1.095 441 F CA -0.133 57.940 58.000 0.122 0.000 1.174 441 F CB 0.816 39.840 39.000 0.041 0.000 1.105 441 F HN -0.077 nan 8.300 nan 0.000 0.535 442 K N 3.147 123.695 120.400 0.248 0.000 2.221 442 K HA 0.348 4.668 4.320 0.000 0.000 0.258 442 K C -0.676 176.000 176.600 0.126 0.000 0.944 442 K CA -0.933 55.463 56.287 0.181 0.000 0.823 442 K CB 2.412 35.007 32.500 0.158 0.000 1.113 442 K HN 0.443 nan 8.250 nan 0.000 0.431 443 V N 3.562 123.544 119.914 0.114 0.000 2.450 443 V HA 0.065 4.185 4.120 0.000 0.000 0.281 443 V C 0.404 176.543 176.094 0.075 0.000 1.019 443 V CA -0.152 62.199 62.300 0.085 0.000 1.062 443 V CB -0.021 31.861 31.823 0.099 0.000 0.979 443 V HN 0.668 nan 8.190 nan 0.000 0.477 444 R N 8.511 129.037 120.500 0.044 0.000 2.401 444 R HA 0.379 4.719 4.340 0.000 0.000 0.299 444 R C -2.198 174.203 176.300 0.169 0.000 1.064 444 R CA -1.335 54.810 56.100 0.076 0.000 1.000 444 R CB 0.758 31.055 30.300 -0.004 0.000 0.973 444 R HN 0.673 nan 8.270 nan 0.000 0.438 445 P HA 0.155 nan 4.420 nan 0.000 0.272 445 P C -2.585 174.775 177.300 0.101 0.000 1.223 445 P CA -1.258 61.903 63.100 0.102 0.000 0.784 445 P CB 0.050 31.787 31.700 0.062 0.000 0.923 446 P HA 0.077 nan 4.420 nan 0.000 0.272 446 P C -0.124 177.117 177.300 -0.098 0.000 1.230 446 P CA 0.149 63.115 63.100 -0.223 0.000 0.788 446 P CB -0.025 31.484 31.700 -0.318 0.000 0.949 447 H N -1.922 117.149 119.070 0.002 0.000 2.660 447 H HA 0.394 4.951 4.556 0.000 0.000 0.374 447 H C 0.095 175.437 175.328 0.023 0.000 1.291 447 H CA -0.357 55.732 56.048 0.069 0.000 1.437 447 H CB 0.131 30.025 29.762 0.219 0.000 1.509 447 H HN 0.122 nan 8.280 nan 0.000 0.614 448 S N 0.499 116.284 115.700 0.143 0.000 2.663 448 S HA 0.185 4.655 4.470 0.000 0.000 0.243 448 S C -0.608 174.001 174.600 0.016 0.000 1.009 448 S CA -0.585 57.617 58.200 0.003 0.000 0.988 448 S CB -0.444 62.697 63.200 -0.099 0.000 0.896 448 S HN 0.421 nan 8.310 nan 0.000 0.502 449 F N 2.308 122.401 119.950 0.239 0.000 2.578 449 F HA 0.214 4.741 4.527 0.000 0.000 0.376 449 F C 0.526 176.376 175.800 0.083 0.000 1.085 449 F CA -0.181 57.849 58.000 0.051 0.000 1.260 449 F CB 0.237 39.148 39.000 -0.148 0.000 1.095 449 F HN 0.023 nan 8.300 nan 0.000 0.573 450 L N 3.715 125.042 121.223 0.175 0.000 2.334 450 L HA 0.409 4.749 4.340 0.000 0.000 0.275 450 L C -0.200 176.732 176.870 0.103 0.000 1.036 450 L CA -1.293 53.616 54.840 0.114 0.000 0.807 450 L CB 1.421 43.514 42.059 0.057 0.000 1.231 450 L HN 0.247 nan 8.230 nan 0.000 0.438 451 V N 3.612 123.569 119.914 0.072 0.000 2.720 451 V HA -0.104 4.016 4.120 0.000 0.000 0.307 451 V C 0.695 176.817 176.094 0.047 0.000 1.071 451 V CA 0.899 63.224 62.300 0.042 0.000 1.199 451 V CB 0.275 32.112 31.823 0.023 0.000 0.900 451 V HN 1.029 nan 8.190 nan 0.000 0.494 452 N N 1.107 119.837 118.700 0.050 0.000 2.955 452 N HA -0.175 4.565 4.740 0.000 0.000 0.199 452 N C 0.102 175.674 175.510 0.104 0.000 0.939 452 N CA 1.157 54.251 53.050 0.073 0.000 1.028 452 N CB -1.049 37.472 38.487 0.057 0.000 1.000 452 N HN 0.669 nan 8.380 nan 0.000 0.577 453 M N 1.565 121.229 119.600 0.107 0.000 2.250 453 M HA 0.024 4.504 4.480 0.000 0.000 0.337 453 M C 0.702 177.108 176.300 0.177 0.000 1.161 453 M CA 0.901 56.283 55.300 0.136 0.000 1.088 453 M CB 0.477 33.167 32.600 0.149 0.000 1.639 453 M HN -0.133 nan 8.290 nan 0.000 0.447 454 K N 3.679 124.206 120.400 0.211 0.000 2.123 454 K HA 0.758 5.078 4.320 0.000 0.000 0.259 454 K C -0.867 175.849 176.600 0.193 0.000 0.960 454 K CA -0.664 55.808 56.287 0.309 0.000 0.872 454 K CB 1.647 34.479 32.500 0.554 0.000 1.079 454 K HN 0.417 nan 8.250 nan 0.000 0.440 455 L N -1.479 119.914 121.223 0.284 0.000 2.786 455 L HA 0.540 4.880 4.340 0.000 0.000 0.259 455 L C -0.915 176.175 176.870 0.366 0.000 1.099 455 L CA -1.007 53.960 54.840 0.212 0.000 0.995 455 L CB -0.087 42.165 42.059 0.322 0.000 1.580 455 L HN 0.564 nan 8.230 nan 0.000 0.373 456 E N -0.072 120.289 120.200 0.268 0.000 2.222 456 E HA 0.840 5.190 4.350 0.000 0.000 0.267 456 E C -1.156 175.546 176.600 0.170 0.000 0.884 456 E CA -0.850 55.727 56.400 0.294 0.000 0.764 456 E CB 2.411 32.312 29.700 0.335 0.000 1.169 456 E HN 0.889 nan 8.360 nan 0.000 0.413 457 A N 2.249 125.198 122.820 0.215 0.000 2.398 457 A HA 0.465 4.785 4.320 0.000 0.000 0.301 457 A C -0.529 177.202 177.584 0.244 0.000 1.041 457 A CA -0.716 51.440 52.037 0.199 0.000 0.711 457 A CB 1.169 20.278 19.000 0.181 0.000 1.240 457 A HN 0.398 nan 8.150 nan 0.000 0.420 458 V N 2.632 122.613 119.914 0.113 0.000 2.599 458 V HA -0.002 4.119 4.120 0.000 0.000 0.300 458 V C 0.622 176.757 176.094 0.069 0.000 1.034 458 V CA 0.078 62.388 62.300 0.016 0.000 1.115 458 V CB 0.652 32.458 31.823 -0.028 0.000 0.934 458 V HN 0.885 nan 8.190 nan 0.000 0.485 459 D N 5.206 125.506 120.400 -0.167 0.000 2.363 459 D HA 0.027 4.667 4.640 0.000 0.000 0.263 459 D C 1.391 177.531 176.300 -0.267 0.000 1.258 459 D CA -0.163 53.638 54.000 -0.332 0.000 0.907 459 D CB 0.615 41.069 40.800 -0.576 0.000 1.107 459 D HN 0.383 nan 8.370 nan 0.000 0.495 460 R N 3.527 123.826 120.500 -0.336 0.000 2.117 460 R HA -0.198 4.142 4.340 0.000 0.000 0.243 460 R C 1.839 177.994 176.300 -0.242 0.000 1.143 460 R CA 1.030 56.908 56.100 -0.370 0.000 0.968 460 R CB -0.289 29.633 30.300 -0.630 0.000 0.863 460 R HN 0.392 nan 8.270 nan 0.000 0.444 461 R N 1.022 121.373 120.500 -0.249 0.000 2.055 461 R HA -0.027 4.314 4.340 0.000 0.000 0.228 461 R C 0.587 176.799 176.300 -0.147 0.000 1.143 461 R CA 1.310 57.303 56.100 -0.179 0.000 0.945 461 R CB -0.236 29.946 30.300 -0.196 0.000 0.841 461 R HN 0.011 nan 8.270 nan 0.000 0.429 462 N N 0.235 118.814 118.700 -0.201 0.000 2.816 462 N HA 0.216 4.956 4.740 0.000 0.000 0.236 462 N C -2.343 173.051 175.510 -0.193 0.000 1.076 462 N CA -2.335 50.619 53.050 -0.160 0.000 0.902 462 N CB 1.440 39.817 38.487 -0.183 0.000 1.149 462 N HN 0.009 nan 8.380 nan 0.000 0.506 463 P HA 0.045 nan 4.420 nan 0.000 0.234 463 P C 0.905 177.889 177.300 -0.527 0.000 1.167 463 P CA 0.339 63.322 63.100 -0.196 0.000 0.763 463 P CB 0.232 31.935 31.700 0.004 0.000 0.835 464 A N -0.603 121.864 122.820 -0.588 0.000 2.032 464 A HA -0.112 4.208 4.320 0.000 0.000 0.221 464 A C 1.055 178.345 177.584 -0.490 0.000 1.165 464 A CA 1.183 52.722 52.037 -0.830 0.000 0.645 464 A CB -1.052 17.765 19.000 -0.304 0.000 0.807 464 A HN 0.205 nan 8.150 nan 0.000 0.453 465 L N -0.442 120.585 121.223 -0.327 0.000 2.334 465 L HA 0.587 4.928 4.340 0.000 0.000 0.276 465 L C -0.703 176.033 176.870 -0.224 0.000 1.014 465 L CA -0.527 54.182 54.840 -0.218 0.000 0.815 465 L CB 1.844 43.745 42.059 -0.264 0.000 1.268 465 L HN 0.100 nan 8.230 nan 0.000 0.428 466 I N 2.417 122.898 120.570 -0.149 0.000 2.465 466 I HA 0.494 4.665 4.170 0.000 0.000 0.291 466 I C -0.441 175.603 176.117 -0.122 0.000 1.014 466 I CA -0.582 60.642 61.300 -0.127 0.000 1.093 466 I CB 1.960 39.878 38.000 -0.137 0.000 1.267 466 I HN 0.594 nan 8.210 nan 0.000 0.431 467 R N 4.068 124.507 120.500 -0.102 0.000 2.854 467 R HA 0.627 4.968 4.340 0.000 0.000 0.271 467 R C -1.080 175.268 176.300 0.080 0.000 0.996 467 R CA -1.091 54.927 56.100 -0.136 0.000 0.961 467 R CB 2.287 32.325 30.300 -0.437 0.000 1.182 467 R HN 0.245 nan 8.270 nan 0.000 0.479 468 V N 1.799 121.678 119.914 -0.060 0.000 2.599 468 V HA 0.254 4.374 4.120 0.000 0.000 0.300 468 V C 0.314 176.552 176.094 0.239 0.000 1.034 468 V CA 0.552 62.862 62.300 0.018 0.000 1.115 468 V CB 0.674 32.231 31.823 -0.443 0.000 0.934 468 V HN 0.924 nan 8.190 nan 0.000 0.485 469 A N 4.567 127.591 122.820 0.339 0.000 2.527 469 A HA 0.925 5.245 4.320 0.000 0.000 0.293 469 A C -0.522 177.183 177.584 0.203 0.000 1.117 469 A CA -0.584 51.562 52.037 0.182 0.000 0.723 469 A CB 2.156 21.168 19.000 0.019 0.000 1.313 469 A HN 0.686 nan 8.150 nan 0.000 0.411 470 S N -0.775 114.973 115.700 0.080 0.000 2.569 470 S HA 0.522 4.992 4.470 0.000 0.000 0.280 470 S C -0.864 173.726 174.600 -0.016 0.000 1.111 470 S CA -0.516 57.759 58.200 0.125 0.000 0.887 470 S CB 1.780 65.115 63.200 0.226 0.000 1.095 470 S HN 0.769 nan 8.310 nan 0.000 0.476 471 V N 2.927 122.830 119.914 -0.020 0.000 2.415 471 V HA 0.112 4.232 4.120 0.000 0.000 0.267 471 V C 1.349 177.390 176.094 -0.088 0.000 1.042 471 V CA 0.300 62.535 62.300 -0.110 0.000 1.000 471 V CB 0.573 32.368 31.823 -0.047 0.000 1.015 471 V HN 0.989 nan 8.190 nan 0.000 0.478 472 E N 3.549 123.643 120.200 -0.176 0.000 2.230 472 E HA 0.004 4.354 4.350 0.000 0.000 0.192 472 E C 0.431 176.917 176.600 -0.190 0.000 0.987 472 E CA 0.811 57.114 56.400 -0.162 0.000 0.841 472 E CB 0.345 29.932 29.700 -0.188 0.000 0.783 472 E HN 0.810 nan 8.360 nan 0.000 0.481 473 D N -1.467 118.774 120.400 -0.265 0.000 2.742 473 D HA 0.224 4.864 4.640 0.000 0.000 0.262 473 D C -1.699 174.570 176.300 -0.052 0.000 1.240 473 D CA -0.119 53.795 54.000 -0.144 0.000 0.752 473 D CB 1.588 42.305 40.800 -0.137 0.000 1.290 473 D HN -0.036 nan 8.370 nan 0.000 0.420 474 V N -1.460 118.599 119.914 0.242 0.000 2.925 474 V HA 0.902 5.023 4.120 0.000 0.000 0.311 474 V C -0.451 175.876 176.094 0.388 0.000 1.104 474 V CA -0.593 61.926 62.300 0.366 0.000 0.954 474 V CB 1.956 33.946 31.823 0.279 0.000 1.022 474 V HN 0.574 nan 8.190 nan 0.000 0.427 475 E N 1.080 121.495 120.200 0.358 0.000 2.404 475 E HA 0.398 4.748 4.350 0.000 0.000 0.264 475 E C -0.308 176.279 176.600 -0.022 0.000 0.946 475 E CA -0.739 55.718 56.400 0.096 0.000 0.806 475 E CB 1.639 31.314 29.700 -0.040 0.000 1.334 475 E HN 0.754 nan 8.360 nan 0.000 0.429 476 D N 0.362 120.660 120.400 -0.170 0.000 2.133 476 D HA -0.172 4.469 4.640 0.000 0.000 0.192 476 D C 0.869 176.827 176.300 -0.570 0.000 1.001 476 D CA 1.662 55.382 54.000 -0.467 0.000 0.844 476 D CB 0.041 40.524 40.800 -0.529 0.000 0.944 476 D HN 0.371 nan 8.370 nan 0.000 0.447 477 H N -1.276 117.860 119.070 0.111 0.000 2.916 477 H HA 0.406 4.962 4.556 0.000 0.000 0.262 477 H C 0.062 175.555 175.328 0.275 0.000 1.178 477 H CA -0.187 55.987 56.048 0.211 0.000 1.090 477 H CB 1.332 31.118 29.762 0.040 0.000 1.657 477 H HN -0.044 nan 8.280 nan 0.000 0.601 478 R N 0.610 121.340 120.500 0.384 0.000 2.698 478 R HA 0.602 4.942 4.340 0.000 0.000 0.275 478 R C -1.057 175.454 176.300 0.351 0.000 1.001 478 R CA -0.577 55.699 56.100 0.293 0.000 0.896 478 R CB 2.523 32.974 30.300 0.252 0.000 1.218 478 R HN -0.046 nan 8.270 nan 0.000 0.462 479 I N 1.007 121.643 120.570 0.109 0.000 2.569 479 I HA 0.405 4.576 4.170 0.000 0.000 0.296 479 I C -0.497 175.426 176.117 -0.323 0.000 1.028 479 I CA -0.820 60.391 61.300 -0.148 0.000 1.082 479 I CB 2.163 39.829 38.000 -0.557 0.000 1.264 479 I HN 0.255 nan 8.210 nan 0.000 0.429 480 K N 5.793 125.703 120.400 -0.816 0.000 2.263 480 K HA 0.491 4.811 4.320 0.000 0.000 0.272 480 K C -0.953 175.148 176.600 -0.833 0.000 1.033 480 K CA -0.616 54.928 56.287 -1.237 0.000 0.884 480 K CB 0.814 32.135 32.500 -1.966 0.000 1.107 480 K HN 0.439 nan 8.250 nan 0.000 0.460 481 I N 3.983 123.956 120.570 -0.996 0.000 2.396 481 I HA 0.123 4.293 4.170 0.000 0.000 0.292 481 I C -0.014 175.666 176.117 -0.728 0.000 0.999 481 I CA -0.444 60.287 61.300 -0.949 0.000 1.310 481 I CB 0.909 38.038 38.000 -1.453 0.000 1.404 481 I HN 0.678 nan 8.210 nan 0.000 0.496 482 H N 6.222 124.973 119.070 -0.532 0.000 2.505 482 H HA 0.450 5.006 4.556 0.000 0.000 0.338 482 H C -1.333 173.827 175.328 -0.281 0.000 1.057 482 H CA -0.591 55.264 56.048 -0.320 0.000 1.202 482 H CB 0.931 30.628 29.762 -0.108 0.000 1.466 482 H HN 0.219 nan 8.280 nan 0.000 0.499 483 F N 3.434 123.044 119.950 -0.567 0.000 2.438 483 F HA 0.139 4.666 4.527 0.000 0.000 0.360 483 F C 0.328 175.800 175.800 -0.547 0.000 1.118 483 F CA -0.566 57.172 58.000 -0.437 0.000 1.164 483 F CB 0.026 38.808 39.000 -0.363 0.000 1.131 483 F HN 0.597 nan 8.300 nan 0.000 0.527 484 D N 2.217 122.579 120.400 -0.063 0.000 2.531 484 D HA 0.321 4.961 4.640 0.000 0.000 0.239 484 D C 1.226 177.599 176.300 0.123 0.000 1.144 484 D CA 1.744 55.783 54.000 0.066 0.000 0.869 484 D CB 0.570 41.490 40.800 0.201 0.000 1.160 484 D HN 0.815 nan 8.370 nan 0.000 0.484 485 G N 1.115 109.995 108.800 0.133 0.000 2.241 485 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 485 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 485 G C -0.012 174.831 174.900 -0.095 0.000 0.998 485 G CA -0.212 44.889 45.100 0.002 0.000 0.621 485 G HN 0.439 nan 8.290 nan 0.000 0.519 486 W N 1.197 122.490 121.300 -0.012 0.000 2.332 486 W HA 0.717 5.377 4.660 0.000 0.000 0.351 486 W C 1.062 177.680 176.519 0.165 0.000 1.195 486 W CA -0.057 57.320 57.345 0.054 0.000 1.334 486 W CB 0.830 30.286 29.460 -0.008 0.000 1.206 486 W HN 0.297 nan 8.180 nan 0.000 0.637 487 S N 0.256 116.277 115.700 0.534 0.000 2.563 487 S HA -0.090 4.380 4.470 0.000 0.000 0.284 487 S C 0.791 175.594 174.600 0.338 0.000 1.331 487 S CA 0.074 58.494 58.200 0.367 0.000 1.047 487 S CB 0.316 63.679 63.200 0.272 0.000 0.859 487 S HN 0.546 nan 8.310 nan 0.000 0.514 488 H N 2.842 122.084 119.070 0.287 0.000 2.546 488 H HA 0.116 4.673 4.556 0.000 0.000 0.277 488 H C 2.097 177.499 175.328 0.122 0.000 1.004 488 H CA 1.083 57.257 56.048 0.210 0.000 1.231 488 H CB -0.354 29.430 29.762 0.037 0.000 1.382 488 H HN 0.783 nan 8.280 nan 0.000 0.580 489 G N -0.173 108.699 108.800 0.120 0.000 2.485 489 G HA2 -0.300 3.660 3.960 0.000 0.000 0.221 489 G HA3 -0.300 3.660 3.960 0.000 0.000 0.221 489 G C 0.729 175.575 174.900 -0.091 0.000 1.115 489 G CA 0.828 45.893 45.100 -0.057 0.000 0.751 489 G HN 0.442 nan 8.290 nan 0.000 0.567 490 Y N 1.044 121.440 120.300 0.159 0.000 2.490 490 Y HA 0.180 4.730 4.550 0.000 0.000 0.281 490 Y C 0.529 176.555 175.900 0.209 0.000 1.174 490 Y CA -0.876 57.318 58.100 0.157 0.000 1.295 490 Y CB 0.072 38.622 38.460 0.149 0.000 1.062 490 Y HN 0.048 nan 8.280 nan 0.000 0.522 491 D N 1.286 121.853 120.400 0.277 0.000 2.443 491 D HA 0.173 4.813 4.640 0.000 0.000 0.239 491 D C -0.298 176.061 176.300 0.099 0.000 1.136 491 D CA 0.536 54.594 54.000 0.098 0.000 0.879 491 D CB 0.381 41.194 40.800 0.021 0.000 1.195 491 D HN 0.177 nan 8.370 nan 0.000 0.443 492 F N -1.584 118.241 119.950 -0.208 0.000 2.613 492 F HA 0.627 5.155 4.527 0.000 0.000 0.310 492 F C -1.275 174.375 175.800 -0.250 0.000 1.085 492 F CA -1.594 56.313 58.000 -0.155 0.000 0.945 492 F CB 0.824 39.770 39.000 -0.090 0.000 1.298 492 F HN 0.150 nan 8.300 nan 0.000 0.455 493 W N 3.671 124.949 121.300 -0.036 0.000 2.315 493 W HA 0.705 5.365 4.660 0.000 0.000 0.316 493 W C -0.582 175.904 176.519 -0.055 0.000 1.211 493 W CA -0.531 56.748 57.345 -0.111 0.000 1.201 493 W CB 1.565 31.000 29.460 -0.043 0.000 1.184 493 W HN 0.600 nan 8.180 nan 0.000 0.544 494 I N 2.787 123.428 120.570 0.118 0.000 2.802 494 I HA 0.200 4.370 4.170 0.000 0.000 0.298 494 I C -0.753 175.396 176.117 0.052 0.000 1.176 494 I CA -0.903 60.425 61.300 0.046 0.000 1.025 494 I CB 1.485 39.439 38.000 -0.076 0.000 1.243 494 I HN 0.202 nan 8.210 nan 0.000 0.424 495 D N 5.132 125.587 120.400 0.092 0.000 2.414 495 D HA 0.137 4.777 4.640 0.000 0.000 0.242 495 D C 0.874 177.194 176.300 0.034 0.000 1.129 495 D CA 0.343 54.417 54.000 0.123 0.000 0.885 495 D CB 1.723 42.622 40.800 0.165 0.000 1.198 495 D HN 0.654 nan 8.370 nan 0.000 0.437 496 A N 2.737 125.556 122.820 -0.002 0.000 2.024 496 A HA -0.204 4.116 4.320 0.000 0.000 0.220 496 A C 1.384 178.943 177.584 -0.041 0.000 1.164 496 A CA 1.531 53.474 52.037 -0.156 0.000 0.643 496 A CB -0.191 18.740 19.000 -0.114 0.000 0.806 496 A HN 0.617 nan 8.150 nan 0.000 0.451 497 D N -1.757 118.676 120.400 0.055 0.000 2.328 497 D HA -0.050 4.590 4.640 0.000 0.000 0.221 497 D C 0.554 176.879 176.300 0.041 0.000 1.072 497 D CA -0.334 53.703 54.000 0.062 0.000 0.850 497 D CB -0.886 39.955 40.800 0.069 0.000 0.922 497 D HN 0.495 nan 8.370 nan 0.000 0.516 498 H N 2.161 121.208 119.070 -0.037 0.000 3.034 498 H HA 0.004 4.561 4.556 0.000 0.000 0.324 498 H C -1.344 173.930 175.328 -0.089 0.000 1.015 498 H CA -0.597 55.422 56.048 -0.048 0.000 1.429 498 H CB 1.509 31.242 29.762 -0.048 0.000 1.429 498 H HN -0.038 nan 8.280 nan 0.000 0.585 499 P HA -0.078 nan 4.420 nan 0.000 0.228 499 P C 0.154 177.378 177.300 -0.126 0.000 1.151 499 P CA 0.859 63.889 63.100 -0.116 0.000 0.770 499 P CB 0.425 32.056 31.700 -0.116 0.000 0.786 500 D N 0.150 120.594 120.400 0.074 0.000 2.427 500 D HA 0.172 4.812 4.640 0.000 0.000 0.224 500 D C 0.799 176.921 176.300 -0.297 0.000 1.157 500 D CA 0.000 53.965 54.000 -0.059 0.000 0.828 500 D CB 0.007 40.896 40.800 0.147 0.000 0.974 500 D HN 0.368 nan 8.370 nan 0.000 0.498 501 I N -2.561 117.696 120.570 -0.521 0.000 2.569 501 I HA 0.542 4.712 4.170 0.000 0.000 0.296 501 I C -0.759 174.882 176.117 -0.793 0.000 1.028 501 I CA -0.664 60.365 61.300 -0.453 0.000 1.082 501 I CB 2.412 40.305 38.000 -0.179 0.000 1.264 501 I HN -0.233 nan 8.210 nan 0.000 0.429 502 H N 2.585 121.550 119.070 -0.176 0.000 3.016 502 H HA 0.488 5.044 4.556 0.000 0.000 0.362 502 H C -2.823 172.131 175.328 -0.624 0.000 1.233 502 H CA -1.698 54.004 56.048 -0.578 0.000 1.124 502 H CB 2.341 31.521 29.762 -0.971 0.000 1.850 502 H HN 0.406 nan 8.280 nan 0.000 0.549 503 P HA 0.157 nan 4.420 nan 0.000 0.274 503 P C -0.398 176.753 177.300 -0.248 0.000 1.231 503 P CA -0.455 62.229 63.100 -0.694 0.000 0.790 503 P CB 0.408 31.674 31.700 -0.724 0.000 0.951 504 A N 1.960 124.566 122.820 -0.357 0.000 2.584 504 A HA 0.347 4.667 4.320 0.000 0.000 0.239 504 A C 1.538 178.913 177.584 -0.348 0.000 1.043 504 A CA 1.145 52.768 52.037 -0.690 0.000 0.756 504 A CB -1.684 16.405 19.000 -1.518 0.000 0.963 504 A HN 0.895 nan 8.150 nan 0.000 0.511 505 G N 1.241 110.001 108.800 -0.066 0.000 2.232 505 G HA2 -0.333 3.627 3.960 0.000 0.000 0.226 505 G HA3 -0.333 3.627 3.960 0.000 0.000 0.226 505 G C 0.878 175.853 174.900 0.124 0.000 0.996 505 G CA 0.907 46.058 45.100 0.085 0.000 0.626 505 G HN 1.235 nan 8.290 nan 0.000 0.509 506 W N 0.876 122.142 121.300 -0.056 0.000 2.335 506 W HA -0.061 4.599 4.660 0.000 0.000 0.311 506 W C 2.617 179.093 176.519 -0.072 0.000 1.213 506 W CA 2.688 59.964 57.345 -0.115 0.000 1.274 506 W CB -0.592 28.761 29.460 -0.178 0.000 1.148 506 W HN 0.353 nan 8.180 nan 0.000 0.498 507 C N -0.756 118.684 119.300 0.233 0.000 2.436 507 C HA -0.210 4.250 4.460 0.000 0.000 0.277 507 C C 3.132 178.128 174.990 0.010 0.000 1.241 507 C CA 1.832 60.913 59.018 0.106 0.000 1.721 507 C CB -1.535 26.337 27.740 0.220 0.000 2.043 507 C HN 0.510 nan 8.230 nan 0.000 0.472 508 S N 0.131 115.879 115.700 0.079 0.000 2.368 508 S HA -0.174 4.296 4.470 0.000 0.000 0.225 508 S C 1.833 176.416 174.600 -0.029 0.000 1.030 508 S CA 1.571 59.805 58.200 0.056 0.000 0.999 508 S CB -0.260 63.022 63.200 0.136 0.000 0.844 508 S HN 0.656 nan 8.310 nan 0.000 0.459 509 K N 0.144 120.497 120.400 -0.078 0.000 2.288 509 K HA -0.014 4.307 4.320 0.000 0.000 0.201 509 K C 1.992 178.458 176.600 -0.223 0.000 1.048 509 K CA 1.518 57.725 56.287 -0.134 0.000 0.956 509 K CB -0.135 32.277 32.500 -0.147 0.000 0.746 509 K HN 0.679 nan 8.250 nan 0.000 0.461 510 T N -3.732 110.622 114.554 -0.334 0.000 3.040 510 T HA 0.181 4.531 4.350 0.000 0.000 0.250 510 T C 1.200 175.775 174.700 -0.207 0.000 1.058 510 T CA 0.270 62.129 62.100 -0.401 0.000 0.988 510 T CB 0.648 69.010 68.868 -0.842 0.000 0.993 510 T HN 0.228 nan 8.240 nan 0.000 0.519 511 G N 1.510 110.229 108.800 -0.135 0.000 2.182 511 G HA2 -0.227 3.734 3.960 0.000 0.000 0.248 511 G HA3 -0.227 3.734 3.960 0.000 0.000 0.248 511 G C -0.225 174.648 174.900 -0.044 0.000 1.042 511 G CA 0.064 45.123 45.100 -0.068 0.000 0.775 511 G HN 0.834 nan 8.290 nan 0.000 0.501 512 H N 0.558 119.550 119.070 -0.129 0.000 2.459 512 H HA 0.479 5.035 4.556 0.000 0.000 0.332 512 H C -2.333 172.961 175.328 -0.056 0.000 1.094 512 H CA -1.679 54.316 56.048 -0.089 0.000 1.224 512 H CB 1.903 31.612 29.762 -0.089 0.000 1.449 512 H HN 0.077 nan 8.280 nan 0.000 0.484 513 P HA -0.031 nan 4.420 nan 0.000 0.266 513 P C -0.686 176.703 177.300 0.147 0.000 1.195 513 P CA -0.203 62.910 63.100 0.020 0.000 0.768 513 P CB 0.576 32.225 31.700 -0.085 0.000 0.838 514 L N 3.483 124.725 121.223 0.031 0.000 2.307 514 L HA 0.322 4.662 4.340 0.000 0.000 0.284 514 L C -0.409 176.334 176.870 -0.212 0.000 1.023 514 L CA -0.318 54.492 54.840 -0.051 0.000 0.810 514 L CB 1.121 43.152 42.059 -0.048 0.000 1.231 514 L HN 0.202 nan 8.230 nan 0.000 0.423 515 Q N 6.516 126.172 119.800 -0.240 0.000 2.294 515 Q HA 0.406 4.747 4.340 0.000 0.000 0.257 515 Q C -2.300 173.402 176.000 -0.496 0.000 0.955 515 Q CA -1.922 53.700 55.803 -0.301 0.000 0.936 515 Q CB 0.931 29.532 28.738 -0.227 0.000 1.188 515 Q HN 0.478 nan 8.270 nan 0.000 0.420 516 P HA 0.261 nan 4.420 nan 0.000 0.274 516 P C -2.465 174.485 177.300 -0.583 0.000 1.246 516 P CA -1.564 60.905 63.100 -1.052 0.000 0.795 516 P CB -0.293 30.744 31.700 -1.105 0.000 1.006 517 P HA -0.012 nan 4.420 nan 0.000 0.266 517 P C -0.132 177.030 177.300 -0.230 0.000 1.186 517 P CA 0.085 63.042 63.100 -0.238 0.000 0.767 517 P CB 0.095 31.708 31.700 -0.145 0.000 0.820 518 L N 2.665 123.698 121.223 -0.316 0.000 2.410 518 L HA 0.428 4.768 4.340 0.000 0.000 0.273 518 L C 0.725 177.402 176.870 -0.321 0.000 1.152 518 L CA 0.628 55.150 54.840 -0.530 0.000 0.855 518 L CB -0.209 41.090 42.059 -1.268 0.000 1.129 518 L HN 0.462 nan 8.230 nan 0.000 0.463 519 G N 0.000 108.650 108.800 -0.251 0.000 5.446 519 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 519 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 519 G CA 0.000 45.013 45.100 -0.145 0.000 0.502 519 G HN 0.000 nan 8.290 nan 0.000 0.925