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 3et1_1_B DATA FIRST_RESID 199 DATA SEQUENCE ETADLKSLAK RIYEAYLKNF NMNKVKARVI LSGKASNNPP FVIHDMETLC DATA SEQUENCE MAEKTLVAKL VANGIQNKEA EVRIFHCCQC TSVETVTELT EFAKAIPGFA DATA SEQUENCE NLDLNDQVTL LKYGVYEAIF AMLSSVMNKD GMLVAYGNGF ITREFLKSLR DATA SEQUENCE KPFCDIMEPK FDFAMKFNAL ELDDSDISLF VAAIICCGDR PGLLNVGHIE DATA SEQUENCE KMQEGIVHVL RLHLQSNHPD DIFLFPKLLQ KMADLRQLVT EHAQLVQIIK DATA SEQUENCE KTESDAALHP LLQEIYRDMY 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 199 E HA 0.000 nan 4.350 nan 0.000 0.291 199 E C 0.000 176.604 176.600 0.006 0.000 1.382 199 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 199 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 200 T N 0.049 114.614 114.554 0.018 0.000 3.160 200 T HA 0.151 4.464 4.350 -0.062 0.000 0.257 200 T C 0.902 175.620 174.700 0.030 0.000 1.147 200 T CA 0.864 62.983 62.100 0.032 0.000 1.064 200 T CB -0.048 68.838 68.868 0.030 0.000 0.949 200 T HN 0.403 nan 8.240 nan 0.000 0.526 201 A N 2.120 124.953 122.820 0.022 0.000 1.881 201 A HA 0.049 4.332 4.320 -0.062 0.000 0.210 201 A C 2.027 179.626 177.584 0.025 0.000 1.239 201 A CA 0.463 52.513 52.037 0.022 0.000 0.629 201 A CB -0.321 18.689 19.000 0.015 0.000 0.906 201 A HN 0.295 nan 8.150 nan 0.000 0.460 202 D N 0.697 121.108 120.400 0.018 0.000 2.190 202 D HA -0.158 4.445 4.640 -0.062 0.000 0.200 202 D C 1.858 178.177 176.300 0.032 0.000 0.992 202 D CA 1.254 55.266 54.000 0.019 0.000 0.854 202 D CB -0.271 40.533 40.800 0.007 0.000 0.936 202 D HN 0.469 nan 8.370 nan 0.000 0.462 203 L N -0.065 121.182 121.223 0.041 0.000 2.162 203 L HA -0.011 4.292 4.340 -0.062 0.000 0.205 203 L C 2.340 179.251 176.870 0.069 0.000 1.086 203 L CA 0.497 55.376 54.840 0.065 0.000 0.778 203 L CB -0.236 41.880 42.059 0.095 0.000 0.928 203 L HN -0.109 nan 8.230 nan 0.000 0.446 204 K N 0.897 121.333 120.400 0.060 0.000 2.217 204 K HA -0.104 4.179 4.320 -0.062 0.000 0.202 204 K C 2.272 178.910 176.600 0.062 0.000 1.051 204 K CA 1.479 57.803 56.287 0.062 0.000 0.952 204 K CB -0.122 32.410 32.500 0.052 0.000 0.736 204 K HN 0.301 nan 8.250 nan 0.000 0.453 205 S N -0.188 115.544 115.700 0.053 0.000 2.414 205 S HA -0.077 4.356 4.470 -0.062 0.000 0.227 205 S C 1.828 176.463 174.600 0.058 0.000 1.022 205 S CA 0.573 58.805 58.200 0.052 0.000 0.958 205 S CB -0.409 62.815 63.200 0.039 0.000 0.797 205 S HN 0.202 nan 8.310 nan 0.000 0.493 206 L N 2.699 123.955 121.223 0.056 0.000 1.955 206 L HA 0.116 4.419 4.340 -0.062 0.000 0.213 206 L C 2.894 179.806 176.870 0.070 0.000 1.072 206 L CA 1.994 56.868 54.840 0.057 0.000 0.755 206 L CB -1.646 40.447 42.059 0.057 0.000 0.888 206 L HN 0.365 nan 8.230 nan 0.000 0.432 207 A N -0.768 122.094 122.820 0.069 0.000 1.940 207 A HA -0.361 3.922 4.320 -0.062 0.000 0.221 207 A C 2.466 180.118 177.584 0.113 0.000 1.190 207 A CA 2.476 54.549 52.037 0.060 0.000 0.647 207 A CB -0.750 18.271 19.000 0.035 0.000 0.821 207 A HN 0.548 nan 8.150 nan 0.000 0.457 208 K N -0.825 119.644 120.400 0.116 0.000 1.985 208 K HA -0.147 4.136 4.320 -0.062 0.000 0.210 208 K C 2.343 179.028 176.600 0.143 0.000 1.047 208 K CA 1.511 57.886 56.287 0.146 0.000 0.932 208 K CB -0.225 32.338 32.500 0.105 0.000 0.716 208 K HN 0.413 nan 8.250 nan 0.000 0.439 209 R N 0.261 120.820 120.500 0.098 0.000 2.127 209 R HA -0.083 4.220 4.340 -0.062 0.000 0.238 209 R C 2.291 178.656 176.300 0.109 0.000 1.134 209 R CA 1.550 57.696 56.100 0.076 0.000 0.975 209 R CB -0.185 30.138 30.300 0.039 0.000 0.865 209 R HN 0.316 nan 8.270 nan 0.000 0.447 210 I N -1.099 119.558 120.570 0.145 0.000 2.406 210 I HA -0.235 3.898 4.170 -0.062 0.000 0.249 210 I C 1.978 178.337 176.117 0.403 0.000 1.122 210 I CA 0.669 62.106 61.300 0.230 0.000 1.431 210 I CB -0.144 37.969 38.000 0.188 0.000 1.087 210 I HN 0.152 nan 8.210 nan 0.000 0.424 211 Y N 2.014 122.406 120.300 0.154 0.000 2.200 211 Y HA -0.194 4.318 4.550 -0.064 0.000 0.290 211 Y C 2.448 178.483 175.900 0.225 0.000 1.137 211 Y CA 1.355 59.538 58.100 0.139 0.000 1.163 211 Y CB -0.206 38.283 38.460 0.049 0.000 0.988 211 Y HN 0.104 nan 8.280 nan 0.000 0.518 212 E N 0.264 120.532 120.200 0.114 0.000 2.051 212 E HA -0.189 4.124 4.350 -0.062 0.000 0.192 212 E C 2.438 179.089 176.600 0.085 0.000 0.991 212 E CA 1.284 57.693 56.400 0.015 0.000 0.799 212 E CB -0.783 28.939 29.700 0.038 0.000 0.748 212 E HN 0.497 nan 8.360 nan 0.000 0.449 213 A N 0.371 123.301 122.820 0.182 0.000 1.972 213 A HA -0.209 4.074 4.320 -0.062 0.000 0.219 213 A C 2.132 179.945 177.584 0.382 0.000 1.169 213 A CA 1.527 53.700 52.037 0.228 0.000 0.635 213 A CB -0.759 18.348 19.000 0.179 0.000 0.810 213 A HN 0.405 nan 8.150 nan 0.000 0.446 214 Y N -0.364 120.141 120.300 0.342 0.000 2.220 214 Y HA -0.083 4.429 4.550 -0.063 0.000 0.291 214 Y C 1.868 177.850 175.900 0.138 0.000 1.129 214 Y CA 1.324 59.570 58.100 0.243 0.000 1.161 214 Y CB -0.121 38.474 38.460 0.225 0.000 0.997 214 Y HN 0.180 nan 8.280 nan 0.000 0.522 215 L N 1.267 122.600 121.223 0.182 0.000 2.046 215 L HA -0.177 4.126 4.340 -0.062 0.000 0.208 215 L C 2.434 179.269 176.870 -0.058 0.000 1.077 215 L CA 1.778 56.620 54.840 0.003 0.000 0.747 215 L CB -1.271 40.707 42.059 -0.135 0.000 0.896 215 L HN 0.248 nan 8.230 nan 0.000 0.432 216 K N -0.620 119.749 120.400 -0.052 0.000 2.057 216 K HA -0.127 4.156 4.320 -0.062 0.000 0.207 216 K C 1.593 178.097 176.600 -0.159 0.000 1.049 216 K CA 1.406 57.645 56.287 -0.081 0.000 0.931 216 K CB 0.085 32.553 32.500 -0.053 0.000 0.714 216 K HN 0.338 nan 8.250 nan 0.000 0.440 217 N N -0.707 117.826 118.700 -0.278 0.000 2.299 217 N HA 0.038 4.742 4.740 -0.062 0.000 0.187 217 N C -0.750 174.304 175.510 -0.761 0.000 1.099 217 N CA 0.350 53.084 53.050 -0.527 0.000 0.867 217 N CB 0.602 38.697 38.487 -0.654 0.000 0.974 217 N HN 0.013 nan 8.380 nan 0.000 0.477 218 F N 0.599 120.402 119.950 -0.245 0.000 2.445 218 F HA 0.341 4.830 4.527 -0.063 0.000 0.348 218 F C 1.291 176.982 175.800 -0.183 0.000 1.125 218 F CA -0.958 56.876 58.000 -0.276 0.000 0.983 218 F CB 1.313 40.006 39.000 -0.511 0.000 1.198 218 F HN -0.249 nan 8.300 nan 0.000 0.436 219 N N 1.857 120.595 118.700 0.064 0.000 2.188 219 N HA -0.079 4.624 4.740 -0.062 0.000 0.184 219 N C 0.361 175.918 175.510 0.077 0.000 1.018 219 N CA 0.988 54.066 53.050 0.048 0.000 0.858 219 N CB 0.117 38.634 38.487 0.051 0.000 0.989 219 N HN 0.489 nan 8.380 nan 0.000 0.426 220 M N 0.862 120.524 119.600 0.102 0.000 2.423 220 M HA 0.293 4.736 4.480 -0.062 0.000 0.335 220 M C -0.951 175.373 176.300 0.040 0.000 1.177 220 M CA -0.634 54.717 55.300 0.086 0.000 1.038 220 M CB 1.300 33.957 32.600 0.096 0.000 1.641 220 M HN 0.214 nan 8.290 nan 0.000 0.455 221 N N 1.735 120.476 118.700 0.068 0.000 3.106 221 N HA 0.310 5.013 4.740 -0.062 0.000 0.253 221 N C -0.514 175.078 175.510 0.137 0.000 1.506 221 N CA -0.830 52.280 53.050 0.101 0.000 0.876 221 N CB 0.581 39.163 38.487 0.157 0.000 1.452 221 N HN 0.617 nan 8.380 nan 0.000 0.542 222 K N -0.559 119.949 120.400 0.180 0.000 2.057 222 K HA -0.059 4.224 4.320 -0.062 0.000 0.207 222 K C 1.449 178.128 176.600 0.131 0.000 1.049 222 K CA 1.509 57.886 56.287 0.150 0.000 0.931 222 K CB -0.229 32.363 32.500 0.154 0.000 0.714 222 K HN 0.337 nan 8.250 nan 0.000 0.440 223 V N 1.367 121.368 119.914 0.146 0.000 2.261 223 V HA -0.265 3.818 4.120 -0.062 0.000 0.246 223 V C 2.211 178.366 176.094 0.103 0.000 1.047 223 V CA 2.173 64.546 62.300 0.121 0.000 1.015 223 V CB -0.312 31.591 31.823 0.134 0.000 0.642 223 V HN 0.310 nan 8.190 nan 0.000 0.446 224 K N 0.705 121.168 120.400 0.105 0.000 2.103 224 K HA -0.045 4.238 4.320 -0.062 0.000 0.207 224 K C 1.957 178.612 176.600 0.092 0.000 1.048 224 K CA 2.035 58.376 56.287 0.090 0.000 0.930 224 K CB -0.844 31.708 32.500 0.087 0.000 0.716 224 K HN 0.564 nan 8.250 nan 0.000 0.444 225 A N 0.145 123.025 122.820 0.100 0.000 1.897 225 A HA -0.034 4.249 4.320 -0.062 0.000 0.215 225 A C 2.088 179.732 177.584 0.101 0.000 1.181 225 A CA 1.204 53.304 52.037 0.105 0.000 0.620 225 A CB -0.400 18.664 19.000 0.107 0.000 0.821 225 A HN 0.175 nan 8.150 nan 0.000 0.443 226 R N -0.024 120.533 120.500 0.095 0.000 2.105 226 R HA -0.123 4.180 4.340 -0.062 0.000 0.239 226 R C 2.176 178.517 176.300 0.068 0.000 1.135 226 R CA 1.517 57.666 56.100 0.082 0.000 0.967 226 R CB -1.286 29.059 30.300 0.076 0.000 0.861 226 R HN 0.603 nan 8.270 nan 0.000 0.442 227 V N -1.587 118.367 119.914 0.067 0.000 2.626 227 V HA -0.112 3.971 4.120 -0.062 0.000 0.252 227 V C 1.826 177.951 176.094 0.052 0.000 1.067 227 V CA 1.570 63.903 62.300 0.054 0.000 1.081 227 V CB -0.388 31.467 31.823 0.053 0.000 0.686 227 V HN 0.195 nan 8.190 nan 0.000 0.468 228 I N -0.461 120.148 120.570 0.065 0.000 2.339 228 I HA -0.051 4.083 4.170 -0.062 0.000 0.245 228 I C 2.568 178.718 176.117 0.055 0.000 1.096 228 I CA 1.335 62.675 61.300 0.066 0.000 1.408 228 I CB -0.226 37.829 38.000 0.092 0.000 1.092 228 I HN 0.236 nan 8.210 nan 0.000 0.423 229 L N 0.515 121.782 121.223 0.074 0.000 2.042 229 L HA -0.242 4.061 4.340 -0.062 0.000 0.210 229 L C 2.807 179.688 176.870 0.019 0.000 1.076 229 L CA 1.894 56.771 54.840 0.063 0.000 0.749 229 L CB -0.547 41.579 42.059 0.111 0.000 0.893 229 L HN 0.422 nan 8.230 nan 0.000 0.432 230 S N -0.872 114.845 115.700 0.028 0.000 2.311 230 S HA 0.042 4.475 4.470 -0.062 0.000 0.209 230 S C 1.557 176.157 174.600 0.000 0.000 1.029 230 S CA 0.892 59.099 58.200 0.012 0.000 0.968 230 S CB -0.054 63.159 63.200 0.021 0.000 0.946 230 S HN 0.480 nan 8.310 nan 0.000 0.450 231 G N 1.506 110.312 108.800 0.011 0.000 2.164 231 G HA2 -0.192 3.731 3.960 -0.062 0.000 0.154 231 G HA3 -0.192 3.731 3.960 -0.062 0.000 0.154 231 G C 0.675 175.581 174.900 0.010 0.000 1.014 231 G CA 0.392 45.496 45.100 0.007 0.000 0.683 231 G HN 0.757 nan 8.290 nan 0.000 0.500 232 K N 0.060 120.468 120.400 0.013 0.000 2.281 232 K HA 0.349 4.632 4.320 -0.062 0.000 0.203 232 K C 1.085 177.694 176.600 0.016 0.000 1.046 232 K CA 1.353 57.648 56.287 0.013 0.000 0.938 232 K CB 0.058 32.567 32.500 0.016 0.000 0.737 232 K HN 1.146 nan 8.250 nan 0.000 0.458 233 A N 1.480 124.312 122.820 0.020 0.000 2.287 233 A HA 0.488 4.771 4.320 -0.062 0.000 0.317 233 A C -0.535 177.063 177.584 0.022 0.000 1.220 233 A CA -0.207 51.843 52.037 0.022 0.000 0.835 233 A CB 1.026 20.043 19.000 0.028 0.000 1.180 233 A HN 0.395 nan 8.150 nan 0.000 0.500 234 S N 1.656 117.368 115.700 0.019 0.000 2.968 234 S HA -0.148 4.285 4.470 -0.062 0.000 0.857 234 S C 0.034 174.644 174.600 0.015 0.000 0.949 234 S CA 0.254 58.466 58.200 0.020 0.000 1.383 234 S CB -0.551 62.665 63.200 0.027 0.000 0.988 234 S HN 1.080 nan 8.310 nan 0.000 0.236 235 N N 1.966 120.675 118.700 0.014 0.000 2.270 235 N HA 0.190 4.893 4.740 -0.062 0.000 0.198 235 N C -0.131 175.387 175.510 0.013 0.000 1.117 235 N CA 0.118 53.174 53.050 0.010 0.000 0.845 235 N CB -0.049 38.443 38.487 0.008 0.000 0.980 235 N HN 0.584 nan 8.380 nan 0.000 0.486 236 N N 1.327 120.039 118.700 0.021 0.000 2.699 236 N HA 0.282 4.985 4.740 -0.062 0.000 0.232 236 N C -2.625 172.908 175.510 0.038 0.000 1.027 236 N CA -1.562 51.506 53.050 0.031 0.000 0.920 236 N CB 0.844 39.353 38.487 0.036 0.000 1.148 236 N HN 0.014 nan 8.380 nan 0.000 0.509 237 P HA 0.465 nan 4.420 nan 0.000 0.277 237 P C -2.679 174.661 177.300 0.066 0.000 1.271 237 P CA -1.222 61.893 63.100 0.026 0.000 0.795 237 P CB -0.365 31.326 31.700 -0.016 0.000 1.101 238 P HA 0.167 nan 4.420 nan 0.000 0.271 238 P C -0.477 176.930 177.300 0.179 0.000 1.218 238 P CA -0.313 62.879 63.100 0.153 0.000 0.780 238 P CB 0.164 31.979 31.700 0.190 0.000 0.901 239 F N 2.753 122.756 119.950 0.090 0.000 2.608 239 F HA 0.082 4.572 4.527 -0.062 0.000 0.380 239 F C -0.164 175.715 175.800 0.131 0.000 1.083 239 F CA 0.162 58.214 58.000 0.086 0.000 1.266 239 F CB 0.394 39.434 39.000 0.067 0.000 1.076 239 F HN -0.021 nan 8.300 nan 0.000 0.574 240 V N 8.321 127.844 119.914 -0.652 0.000 2.407 240 V HA 0.268 4.351 4.120 -0.062 0.000 0.278 240 V C 0.182 175.941 176.094 -0.559 0.000 1.037 240 V CA -0.650 61.447 62.300 -0.338 0.000 0.900 240 V CB 1.336 33.086 31.823 -0.121 0.000 0.983 240 V HN 0.537 nan 8.190 nan 0.000 0.459 241 I N 6.139 126.585 120.570 -0.206 0.000 2.328 241 I HA 0.405 4.538 4.170 -0.062 0.000 0.287 241 I C 0.895 176.868 176.117 -0.241 0.000 1.012 241 I CA -0.236 60.912 61.300 -0.253 0.000 1.195 241 I CB 0.603 38.570 38.000 -0.055 0.000 1.350 241 I HN 0.851 nan 8.210 nan 0.000 0.464 242 H N 3.081 121.902 119.070 -0.416 0.000 3.535 242 H HA 0.305 4.824 4.556 -0.062 0.000 0.260 242 H C -0.819 174.151 175.328 -0.597 0.000 1.173 242 H CA -0.366 55.477 56.048 -0.342 0.000 1.168 242 H CB 0.837 30.508 29.762 -0.151 0.000 1.568 242 H HN 0.589 nan 8.280 nan 0.000 0.602 243 D N -0.287 119.369 120.400 -1.240 0.000 2.812 243 D HA 0.123 4.726 4.640 -0.062 0.000 0.318 243 D C 0.823 176.621 176.300 -0.837 0.000 1.234 243 D CA -0.946 52.518 54.000 -0.893 0.000 0.989 243 D CB 0.773 41.362 40.800 -0.351 0.000 1.442 243 D HN -0.098 nan 8.370 nan 0.000 0.537 244 M N 0.034 119.497 119.600 -0.229 0.000 2.175 244 M HA 0.038 4.481 4.480 -0.062 0.000 0.264 244 M C 1.743 177.989 176.300 -0.090 0.000 1.063 244 M CA 1.616 56.896 55.300 -0.032 0.000 1.119 244 M CB -0.475 32.179 32.600 0.091 0.000 1.377 244 M HN 0.649 nan 8.290 nan 0.000 0.415 245 E N -0.924 119.201 120.200 -0.125 0.000 2.017 245 E HA -0.224 4.089 4.350 -0.062 0.000 0.193 245 E C 1.692 178.249 176.600 -0.073 0.000 0.997 245 E CA 2.170 58.524 56.400 -0.077 0.000 0.804 245 E CB -0.159 29.505 29.700 -0.061 0.000 0.757 245 E HN 0.630 nan 8.360 nan 0.000 0.448 246 T N 0.207 114.650 114.554 -0.186 0.000 2.788 246 T HA -0.208 4.105 4.350 -0.062 0.000 0.268 246 T C 1.984 176.730 174.700 0.076 0.000 1.044 246 T CA 1.216 63.288 62.100 -0.046 0.000 1.139 246 T CB -0.476 68.152 68.868 -0.400 0.000 0.867 246 T HN 0.181 nan 8.240 nan 0.000 0.454 247 L N 1.280 122.439 121.223 -0.106 0.000 1.990 247 L HA -0.041 4.262 4.340 -0.062 0.000 0.213 247 L C 2.688 179.593 176.870 0.059 0.000 1.072 247 L CA 1.341 56.185 54.840 0.008 0.000 0.755 247 L CB -1.349 40.724 42.059 0.024 0.000 0.889 247 L HN 0.442 nan 8.230 nan 0.000 0.432 248 C N -0.420 118.898 119.300 0.029 0.000 2.413 248 C HA -0.215 4.208 4.460 -0.062 0.000 0.276 248 C C 2.765 177.762 174.990 0.012 0.000 1.236 248 C CA 1.369 60.402 59.018 0.025 0.000 1.735 248 C CB -0.852 26.898 27.740 0.016 0.000 2.031 248 C HN 0.650 nan 8.230 nan 0.000 0.474 249 M N 1.065 120.676 119.600 0.019 0.000 2.089 249 M HA -0.249 4.195 4.480 -0.062 0.000 0.257 249 M C 2.488 178.703 176.300 -0.143 0.000 1.071 249 M CA 2.390 57.663 55.300 -0.046 0.000 1.096 249 M CB -0.684 31.914 32.600 -0.003 0.000 1.330 249 M HN 0.489 nan 8.290 nan 0.000 0.403 250 A N 0.607 123.365 122.820 -0.104 0.000 1.865 250 A HA -0.203 4.080 4.320 -0.062 0.000 0.217 250 A C 1.909 179.461 177.584 -0.053 0.000 1.191 250 A CA 1.980 53.942 52.037 -0.124 0.000 0.623 250 A CB -0.924 18.120 19.000 0.073 0.000 0.826 250 A HN 0.622 nan 8.150 nan 0.000 0.444 251 E N -0.215 119.984 120.200 -0.001 0.000 2.219 251 E HA -0.276 4.037 4.350 -0.062 0.000 0.198 251 E C 1.887 178.479 176.600 -0.013 0.000 0.998 251 E CA 1.391 57.795 56.400 0.007 0.000 0.818 251 E CB -0.226 29.488 29.700 0.023 0.000 0.741 251 E HN 0.456 nan 8.360 nan 0.000 0.477 252 K N 0.424 120.803 120.400 -0.035 0.000 2.020 252 K HA -0.155 4.128 4.320 -0.062 0.000 0.212 252 K C 2.487 179.064 176.600 -0.038 0.000 1.050 252 K CA 2.086 58.350 56.287 -0.039 0.000 0.929 252 K CB -0.865 31.601 32.500 -0.057 0.000 0.714 252 K HN 0.331 nan 8.250 nan 0.000 0.443 253 T N -1.283 113.237 114.554 -0.057 0.000 2.915 253 T HA -0.043 4.270 4.350 -0.062 0.000 0.269 253 T C 1.641 176.330 174.700 -0.018 0.000 1.071 253 T CA 0.913 62.987 62.100 -0.044 0.000 1.132 253 T CB -0.172 68.658 68.868 -0.063 0.000 0.878 253 T HN 0.096 nan 8.240 nan 0.000 0.479 254 L N 0.733 121.950 121.223 -0.010 0.000 2.592 254 L HA 0.287 4.590 4.340 -0.062 0.000 0.227 254 L C 2.598 179.474 176.870 0.011 0.000 1.127 254 L CA -0.029 54.816 54.840 0.009 0.000 0.884 254 L CB -0.169 41.902 42.059 0.019 0.000 1.065 254 L HN 0.173 nan 8.230 nan 0.000 0.457 255 V N 0.585 120.502 119.914 0.004 0.000 2.380 255 V HA -0.350 3.733 4.120 -0.062 0.000 0.251 255 V C 2.537 178.636 176.094 0.007 0.000 1.063 255 V CA 2.096 64.399 62.300 0.005 0.000 1.055 255 V CB -0.060 31.763 31.823 0.000 0.000 0.657 255 V HN 0.488 nan 8.190 nan 0.000 0.455 256 A N -0.201 122.623 122.820 0.007 0.000 1.835 256 A HA -0.264 4.019 4.320 -0.062 0.000 0.215 256 A C 2.325 179.917 177.584 0.013 0.000 1.199 256 A CA 2.167 54.209 52.037 0.008 0.000 0.615 256 A CB -0.852 18.152 19.000 0.007 0.000 0.838 256 A HN 0.579 nan 8.150 nan 0.000 0.444 257 K N -0.943 119.468 120.400 0.019 0.000 2.173 257 K HA -0.194 4.089 4.320 -0.062 0.000 0.207 257 K C 1.682 178.298 176.600 0.027 0.000 1.046 257 K CA 1.633 57.937 56.287 0.027 0.000 0.929 257 K CB -0.294 32.229 32.500 0.039 0.000 0.720 257 K HN 0.299 nan 8.250 nan 0.000 0.453 258 L N 0.049 121.286 121.223 0.023 0.000 2.217 258 L HA -0.112 4.191 4.340 -0.062 0.000 0.211 258 L C 2.049 178.926 176.870 0.011 0.000 1.107 258 L CA 0.884 55.736 54.840 0.021 0.000 0.783 258 L CB -0.172 41.899 42.059 0.020 0.000 0.919 258 L HN 0.002 nan 8.230 nan 0.000 0.442 259 V N -0.702 119.217 119.914 0.008 0.000 2.379 259 V HA -0.167 3.916 4.120 -0.062 0.000 0.245 259 V C 2.301 178.397 176.094 0.004 0.000 1.044 259 V CA 1.532 63.833 62.300 0.003 0.000 1.036 259 V CB -0.750 31.074 31.823 0.002 0.000 0.664 259 V HN 0.459 nan 8.190 nan 0.000 0.453 260 A N -0.539 122.287 122.820 0.010 0.000 2.251 260 A HA 0.051 4.334 4.320 -0.062 0.000 0.209 260 A C 1.693 179.289 177.584 0.019 0.000 1.187 260 A CA 0.487 52.531 52.037 0.012 0.000 0.823 260 A CB -0.379 18.630 19.000 0.014 0.000 0.846 260 A HN 0.534 nan 8.150 nan 0.000 0.486 261 N N -0.901 117.811 118.700 0.021 0.000 2.388 261 N HA 0.154 4.857 4.740 -0.062 0.000 0.176 261 N C 1.398 176.916 175.510 0.014 0.000 1.062 261 N CA 1.239 54.308 53.050 0.032 0.000 0.895 261 N CB 0.661 39.173 38.487 0.043 0.000 1.018 261 N HN 0.547 nan 8.380 nan 0.000 0.456 262 G N 0.909 109.705 108.800 -0.006 0.000 2.284 262 G HA2 -0.247 3.676 3.960 -0.062 0.000 0.230 262 G HA3 -0.247 3.676 3.960 -0.062 0.000 0.230 262 G C 0.170 175.033 174.900 -0.062 0.000 1.021 262 G CA -0.094 44.987 45.100 -0.031 0.000 0.619 262 G HN 0.273 nan 8.290 nan 0.000 0.510 263 I N 1.471 122.005 120.570 -0.060 0.000 2.849 263 I HA 0.175 4.308 4.170 -0.062 0.000 0.288 263 I C 1.089 177.181 176.117 -0.041 0.000 1.156 263 I CA 0.969 62.220 61.300 -0.081 0.000 1.394 263 I CB 0.710 38.704 38.000 -0.010 0.000 1.462 263 I HN 0.228 nan 8.210 nan 0.000 0.587 264 Q N 4.176 123.945 119.800 -0.053 0.000 2.093 264 Q HA 0.208 4.511 4.340 -0.062 0.000 0.217 264 Q C 0.075 176.065 176.000 -0.017 0.000 0.785 264 Q CA -0.210 55.579 55.803 -0.024 0.000 1.038 264 Q CB 0.457 29.181 28.738 -0.023 0.000 1.190 264 Q HN 0.565 nan 8.270 nan 0.000 0.468 265 N N 0.238 118.926 118.700 -0.020 0.000 2.307 265 N HA -0.042 4.661 4.740 -0.062 0.000 0.230 265 N C 0.418 175.935 175.510 0.012 0.000 1.297 265 N CA 0.625 53.677 53.050 0.004 0.000 0.884 265 N CB 0.677 39.189 38.487 0.041 0.000 1.115 265 N HN 0.167 nan 8.380 nan 0.000 0.436 266 K N 0.349 120.756 120.400 0.011 0.000 2.329 266 K HA 0.039 4.322 4.320 -0.062 0.000 0.198 266 K C 0.329 176.931 176.600 0.003 0.000 1.085 266 K CA 0.094 56.385 56.287 0.008 0.000 0.961 266 K CB 0.296 32.800 32.500 0.006 0.000 0.971 266 K HN 0.559 nan 8.250 nan 0.000 0.502 267 E N 0.598 120.793 120.200 -0.007 0.000 2.338 267 E HA 0.122 4.435 4.350 -0.062 0.000 0.272 267 E C 0.612 177.182 176.600 -0.050 0.000 1.029 267 E CA -0.119 56.263 56.400 -0.030 0.000 0.872 267 E CB 1.216 30.886 29.700 -0.050 0.000 1.015 267 E HN 0.235 nan 8.360 nan 0.000 0.417 268 A N 4.466 127.260 122.820 -0.045 0.000 1.851 268 A HA -0.255 4.028 4.320 -0.062 0.000 0.216 268 A C 1.767 179.281 177.584 -0.116 0.000 1.195 268 A CA 1.932 53.951 52.037 -0.031 0.000 0.622 268 A CB -0.707 18.309 19.000 0.025 0.000 0.831 268 A HN 0.841 nan 8.150 nan 0.000 0.444 269 E N -0.308 119.739 120.200 -0.255 0.000 2.108 269 E HA -0.202 4.111 4.350 -0.062 0.000 0.203 269 E C 1.881 178.086 176.600 -0.659 0.000 1.022 269 E CA 1.804 57.866 56.400 -0.563 0.000 0.823 269 E CB -0.584 28.557 29.700 -0.931 0.000 0.744 269 E HN 0.399 nan 8.360 nan 0.000 0.456 270 V N 0.005 119.615 119.914 -0.506 0.000 2.667 270 V HA -0.160 3.923 4.120 -0.062 0.000 0.252 270 V C 2.227 178.396 176.094 0.125 0.000 1.065 270 V CA 1.691 63.852 62.300 -0.231 0.000 1.083 270 V CB -0.389 31.386 31.823 -0.080 0.000 0.692 270 V HN 0.117 nan 8.190 nan 0.000 0.468 271 R N -0.060 120.480 120.500 0.067 0.000 2.062 271 R HA 0.027 4.331 4.340 -0.062 0.000 0.229 271 R C 2.283 178.665 176.300 0.137 0.000 1.128 271 R CA 1.320 57.502 56.100 0.135 0.000 0.960 271 R CB -0.244 30.098 30.300 0.070 0.000 0.855 271 R HN 0.424 nan 8.270 nan 0.000 0.432 272 I N 0.008 120.623 120.570 0.075 0.000 2.163 272 I HA -0.320 3.813 4.170 -0.062 0.000 0.243 272 I C 2.103 178.282 176.117 0.103 0.000 1.085 272 I CA 1.352 62.700 61.300 0.080 0.000 1.347 272 I CB -0.404 37.626 38.000 0.049 0.000 1.044 272 I HN 0.179 nan 8.210 nan 0.000 0.408 273 F N 1.514 121.431 119.950 -0.054 0.000 2.120 273 F HA -0.301 4.190 4.527 -0.061 0.000 0.300 273 F C 2.436 178.203 175.800 -0.054 0.000 1.095 273 F CA 2.070 60.045 58.000 -0.042 0.000 1.249 273 F CB -0.439 38.512 39.000 -0.082 0.000 0.995 273 F HN 0.096 nan 8.300 nan 0.000 0.480 274 H N -1.825 117.329 119.070 0.141 0.000 2.436 274 H HA -0.067 4.452 4.556 -0.062 0.000 0.294 274 H C 2.352 177.676 175.328 -0.007 0.000 1.048 274 H CA 1.494 57.577 56.048 0.057 0.000 1.353 274 H CB -0.434 29.414 29.762 0.143 0.000 1.414 274 H HN 0.315 nan 8.280 nan 0.000 0.536 275 C N -0.401 118.967 119.300 0.113 0.000 2.432 275 C HA -0.172 4.251 4.460 -0.062 0.000 0.277 275 C C 2.894 177.878 174.990 -0.010 0.000 1.249 275 C CA 0.643 59.693 59.018 0.052 0.000 1.725 275 C CB -0.808 26.965 27.740 0.054 0.000 2.028 275 C HN 0.708 nan 8.230 nan 0.000 0.477 276 C N 0.409 119.683 119.300 -0.044 0.000 2.401 276 C HA -0.193 4.230 4.460 -0.062 0.000 0.276 276 C C 2.738 177.674 174.990 -0.091 0.000 1.233 276 C CA 1.132 60.108 59.018 -0.070 0.000 1.753 276 C CB -1.619 26.076 27.740 -0.075 0.000 2.029 276 C HN 0.648 nan 8.230 nan 0.000 0.478 277 Q N -0.861 118.850 119.800 -0.149 0.000 2.170 277 Q HA -0.200 4.103 4.340 -0.062 0.000 0.203 277 Q C 2.368 178.322 176.000 -0.077 0.000 0.976 277 Q CA 1.649 57.390 55.803 -0.104 0.000 0.858 277 Q CB -0.364 28.320 28.738 -0.091 0.000 0.907 277 Q HN 0.744 nan 8.270 nan 0.000 0.433 278 C N 0.262 119.538 119.300 -0.039 0.000 2.413 278 C HA -0.165 4.258 4.460 -0.062 0.000 0.278 278 C C 2.853 177.797 174.990 -0.076 0.000 1.224 278 C CA 1.497 60.492 59.018 -0.038 0.000 1.732 278 C CB -1.045 26.695 27.740 -0.000 0.000 2.050 278 C HN 0.587 nan 8.230 nan 0.000 0.463 279 T N 0.892 115.399 114.554 -0.079 0.000 2.684 279 T HA -0.174 4.139 4.350 -0.062 0.000 0.267 279 T C 1.921 176.560 174.700 -0.102 0.000 1.036 279 T CA 2.040 64.081 62.100 -0.097 0.000 1.148 279 T CB -0.443 68.359 68.868 -0.109 0.000 0.863 279 T HN 0.580 nan 8.240 nan 0.000 0.436 280 S N 0.920 116.561 115.700 -0.098 0.000 2.365 280 S HA -0.117 4.316 4.470 -0.062 0.000 0.225 280 S C 2.317 176.805 174.600 -0.187 0.000 1.039 280 S CA 1.024 59.144 58.200 -0.133 0.000 1.033 280 S CB -0.707 62.472 63.200 -0.036 0.000 0.887 280 S HN 0.272 nan 8.310 nan 0.000 0.447 281 V N 1.707 121.502 119.914 -0.199 0.000 2.295 281 V HA -0.219 3.864 4.120 -0.062 0.000 0.246 281 V C 2.538 178.532 176.094 -0.167 0.000 1.049 281 V CA 2.139 64.282 62.300 -0.262 0.000 1.024 281 V CB -0.639 30.901 31.823 -0.472 0.000 0.648 281 V HN 0.551 nan 8.190 nan 0.000 0.447 282 E N -0.067 120.063 120.200 -0.116 0.000 2.038 282 E HA -0.249 4.064 4.350 -0.062 0.000 0.195 282 E C 2.164 178.732 176.600 -0.053 0.000 1.000 282 E CA 2.167 58.533 56.400 -0.058 0.000 0.803 282 E CB -0.216 29.476 29.700 -0.014 0.000 0.750 282 E HN 0.644 nan 8.360 nan 0.000 0.448 283 T N 0.290 114.801 114.554 -0.071 0.000 2.788 283 T HA -0.114 4.199 4.350 -0.062 0.000 0.268 283 T C 1.939 176.599 174.700 -0.066 0.000 1.044 283 T CA 1.217 63.292 62.100 -0.041 0.000 1.139 283 T CB -0.201 68.601 68.868 -0.109 0.000 0.867 283 T HN 0.033 nan 8.240 nan 0.000 0.454 284 V N 1.959 121.775 119.914 -0.164 0.000 2.407 284 V HA -0.187 3.896 4.120 -0.062 0.000 0.248 284 V C 2.758 178.790 176.094 -0.103 0.000 1.055 284 V CA 2.021 64.211 62.300 -0.183 0.000 1.049 284 V CB -1.191 30.487 31.823 -0.242 0.000 0.662 284 V HN 0.570 nan 8.190 nan 0.000 0.455 285 T N -0.501 113.999 114.554 -0.089 0.000 2.812 285 T HA -0.165 4.148 4.350 -0.062 0.000 0.264 285 T C 1.774 176.426 174.700 -0.080 0.000 1.042 285 T CA 1.471 63.528 62.100 -0.071 0.000 1.140 285 T CB -0.215 68.615 68.868 -0.062 0.000 0.870 285 T HN 0.581 nan 8.240 nan 0.000 0.445 286 E N 1.079 121.228 120.200 -0.086 0.000 2.058 286 E HA -0.092 4.221 4.350 -0.062 0.000 0.194 286 E C 2.190 178.687 176.600 -0.172 0.000 0.997 286 E CA 0.970 57.248 56.400 -0.203 0.000 0.801 286 E CB -0.417 29.158 29.700 -0.209 0.000 0.746 286 E HN 0.384 nan 8.360 nan 0.000 0.450 287 L N 0.663 121.925 121.223 0.064 0.000 2.079 287 L HA -0.200 4.103 4.340 -0.062 0.000 0.210 287 L C 2.565 179.464 176.870 0.049 0.000 1.081 287 L CA 1.169 56.113 54.840 0.174 0.000 0.752 287 L CB -0.485 41.634 42.059 0.100 0.000 0.896 287 L HN 0.185 nan 8.230 nan 0.000 0.433 288 T N -1.141 113.392 114.554 -0.035 0.000 2.746 288 T HA -0.145 4.168 4.350 -0.062 0.000 0.267 288 T C 1.807 176.449 174.700 -0.097 0.000 1.039 288 T CA 1.093 63.154 62.100 -0.066 0.000 1.142 288 T CB -0.067 68.776 68.868 -0.042 0.000 0.866 288 T HN 0.265 nan 8.240 nan 0.000 0.444 289 E N 0.677 120.820 120.200 -0.094 0.000 2.072 289 E HA -0.038 4.275 4.350 -0.062 0.000 0.191 289 E C 1.867 178.397 176.600 -0.116 0.000 0.985 289 E CA 0.694 57.029 56.400 -0.108 0.000 0.801 289 E CB -0.545 29.080 29.700 -0.126 0.000 0.750 289 E HN 0.535 nan 8.360 nan 0.000 0.452 290 F N 1.827 121.621 119.950 -0.260 0.000 2.095 290 F HA -0.207 4.290 4.527 -0.050 0.000 0.298 290 F C 2.220 177.903 175.800 -0.196 0.000 1.104 290 F CA 1.762 59.638 58.000 -0.206 0.000 1.232 290 F CB -0.522 38.398 39.000 -0.133 0.000 0.987 290 F HN -0.013 nan 8.300 nan 0.000 0.475 291 A N 0.398 122.954 122.820 -0.440 0.000 1.940 291 A HA -0.222 4.061 4.320 -0.062 0.000 0.219 291 A C 2.285 179.353 177.584 -0.859 0.000 1.176 291 A CA 1.891 53.400 52.037 -0.880 0.000 0.631 291 A CB -0.783 17.575 19.000 -1.071 0.000 0.814 291 A HN 0.499 nan 8.150 nan 0.000 0.446 292 K N -0.535 119.597 120.400 -0.446 0.000 2.209 292 K HA -0.039 4.244 4.320 -0.062 0.000 0.204 292 K C 2.012 178.537 176.600 -0.125 0.000 1.048 292 K CA 0.968 57.175 56.287 -0.133 0.000 0.940 292 K CB -0.237 32.241 32.500 -0.037 0.000 0.729 292 K HN 0.465 nan 8.250 nan 0.000 0.451 293 A N 1.083 123.769 122.820 -0.223 0.000 2.167 293 A HA 0.044 4.327 4.320 -0.062 0.000 0.214 293 A C 0.941 178.399 177.584 -0.209 0.000 1.151 293 A CA 0.192 52.121 52.037 -0.180 0.000 0.735 293 A CB -0.249 18.654 19.000 -0.163 0.000 0.802 293 A HN 0.120 nan 8.150 nan 0.000 0.467 294 I N 1.428 121.811 120.570 -0.311 0.000 2.452 294 I HA 0.133 4.266 4.170 -0.062 0.000 0.287 294 I C -2.317 173.776 176.117 -0.041 0.000 1.079 294 I CA -1.950 59.215 61.300 -0.224 0.000 1.387 294 I CB 0.872 38.692 38.000 -0.299 0.000 1.404 294 I HN -0.008 nan 8.210 nan 0.000 0.522 295 P HA 0.009 nan 4.420 nan 0.000 0.257 295 P C 0.831 178.155 177.300 0.040 0.000 1.189 295 P CA 0.836 63.944 63.100 0.012 0.000 0.780 295 P CB 0.431 32.136 31.700 0.008 0.000 0.772 296 G N 2.891 111.718 108.800 0.044 0.000 2.259 296 G HA2 -0.348 3.575 3.960 -0.062 0.000 0.217 296 G HA3 -0.348 3.575 3.960 -0.062 0.000 0.217 296 G C 0.821 175.749 174.900 0.046 0.000 1.001 296 G CA 0.074 45.193 45.100 0.032 0.000 0.627 296 G HN 0.479 nan 8.290 nan 0.000 0.501 297 F N 2.349 122.270 119.950 -0.049 0.000 2.084 297 F HA 0.285 4.774 4.527 -0.063 0.000 0.296 297 F C 2.782 178.557 175.800 -0.041 0.000 1.111 297 F CA 2.655 60.627 58.000 -0.046 0.000 1.224 297 F CB -0.309 38.649 39.000 -0.069 0.000 0.991 297 F HN 0.320 nan 8.300 nan 0.000 0.471 298 A N 0.268 123.198 122.820 0.184 0.000 2.024 298 A HA -0.224 4.059 4.320 -0.062 0.000 0.220 298 A C 1.796 179.354 177.584 -0.044 0.000 1.164 298 A CA 1.904 53.987 52.037 0.077 0.000 0.643 298 A CB -0.858 18.190 19.000 0.080 0.000 0.806 298 A HN 0.530 nan 8.150 nan 0.000 0.451 299 N N -0.144 118.520 118.700 -0.060 0.000 2.457 299 N HA 0.069 4.772 4.740 -0.062 0.000 0.180 299 N C 0.465 175.895 175.510 -0.134 0.000 1.050 299 N CA 0.245 53.243 53.050 -0.087 0.000 0.906 299 N CB -0.394 38.045 38.487 -0.080 0.000 0.968 299 N HN 0.490 nan 8.380 nan 0.000 0.445 300 L N 0.856 121.958 121.223 -0.201 0.000 2.473 300 L HA 0.035 4.338 4.340 -0.062 0.000 0.268 300 L C 0.989 177.749 176.870 -0.183 0.000 1.215 300 L CA -0.247 54.458 54.840 -0.226 0.000 0.823 300 L CB 0.283 42.108 42.059 -0.390 0.000 1.099 300 L HN 0.093 nan 8.230 nan 0.000 0.483 301 D N 1.207 121.530 120.400 -0.128 0.000 2.493 301 D HA -0.076 4.527 4.640 -0.062 0.000 0.240 301 D C 0.886 177.119 176.300 -0.112 0.000 1.142 301 D CA -0.240 53.705 54.000 -0.092 0.000 0.872 301 D CB 1.139 41.907 40.800 -0.053 0.000 1.173 301 D HN 0.345 nan 8.370 nan 0.000 0.467 302 L N 5.476 126.649 121.223 -0.083 0.000 2.129 302 L HA -0.210 4.093 4.340 -0.062 0.000 0.212 302 L C 1.900 178.738 176.870 -0.054 0.000 1.087 302 L CA 1.521 56.319 54.840 -0.069 0.000 0.757 302 L CB -0.617 41.420 42.059 -0.037 0.000 0.896 302 L HN 0.495 nan 8.230 nan 0.000 0.434 303 N N -0.516 118.159 118.700 -0.043 0.000 2.244 303 N HA -0.149 4.554 4.740 -0.062 0.000 0.183 303 N C 1.276 176.770 175.510 -0.027 0.000 1.016 303 N CA 1.410 54.446 53.050 -0.024 0.000 0.866 303 N CB -0.104 38.375 38.487 -0.014 0.000 0.980 303 N HN 0.415 nan 8.380 nan 0.000 0.430 304 D N 1.255 121.619 120.400 -0.060 0.000 2.149 304 D HA -0.066 4.537 4.640 -0.062 0.000 0.201 304 D C 2.026 178.259 176.300 -0.112 0.000 0.972 304 D CA 0.663 54.620 54.000 -0.072 0.000 0.835 304 D CB -0.177 40.568 40.800 -0.093 0.000 0.966 304 D HN 0.345 nan 8.370 nan 0.000 0.476 305 Q N 0.411 120.081 119.800 -0.217 0.000 2.077 305 Q HA -0.154 4.149 4.340 -0.062 0.000 0.206 305 Q C 2.449 178.496 176.000 0.077 0.000 0.989 305 Q CA 1.815 57.487 55.803 -0.219 0.000 0.853 305 Q CB -0.351 28.249 28.738 -0.229 0.000 0.907 305 Q HN 0.365 nan 8.270 nan 0.000 0.418 306 V N -0.378 119.559 119.914 0.038 0.000 2.453 306 V HA -0.178 3.905 4.120 -0.062 0.000 0.247 306 V C 2.257 178.383 176.094 0.054 0.000 1.048 306 V CA 2.034 64.365 62.300 0.052 0.000 1.049 306 V CB -1.151 30.684 31.823 0.019 0.000 0.672 306 V HN 0.458 nan 8.190 nan 0.000 0.457 307 T N -0.352 114.243 114.554 0.069 0.000 2.708 307 T HA -0.154 4.159 4.350 -0.062 0.000 0.266 307 T C 1.950 176.773 174.700 0.206 0.000 1.037 307 T CA 1.743 63.929 62.100 0.143 0.000 1.146 307 T CB -0.749 68.210 68.868 0.151 0.000 0.865 307 T HN 0.361 nan 8.240 nan 0.000 0.435 308 L N 1.052 122.373 121.223 0.164 0.000 2.013 308 L HA 0.004 4.307 4.340 -0.062 0.000 0.212 308 L C 2.606 179.590 176.870 0.190 0.000 1.073 308 L CA 1.406 56.367 54.840 0.201 0.000 0.753 308 L CB -1.265 40.957 42.059 0.271 0.000 0.890 308 L HN 0.310 nan 8.230 nan 0.000 0.432 309 L N -1.179 120.146 121.223 0.170 0.000 2.109 309 L HA -0.188 4.115 4.340 -0.062 0.000 0.207 309 L C 2.563 179.429 176.870 -0.006 0.000 1.086 309 L CA 0.997 55.886 54.840 0.082 0.000 0.760 309 L CB -0.473 41.635 42.059 0.082 0.000 0.910 309 L HN 0.286 nan 8.230 nan 0.000 0.437 310 K N -0.127 120.250 120.400 -0.038 0.000 2.026 310 K HA -0.215 4.068 4.320 -0.062 0.000 0.208 310 K C 2.086 178.514 176.600 -0.287 0.000 1.048 310 K CA 1.828 57.992 56.287 -0.205 0.000 0.929 310 K CB -0.155 32.153 32.500 -0.319 0.000 0.713 310 K HN 0.227 nan 8.250 nan 0.000 0.439 311 Y N -0.570 119.709 120.300 -0.035 0.000 2.365 311 Y HA 0.075 4.587 4.550 -0.063 0.000 0.293 311 Y C 2.399 178.308 175.900 0.015 0.000 1.119 311 Y CA 0.869 58.957 58.100 -0.020 0.000 1.203 311 Y CB -0.126 38.326 38.460 -0.013 0.000 1.026 311 Y HN 0.207 nan 8.280 nan 0.000 0.549 312 G N -0.003 108.873 108.800 0.127 0.000 2.396 312 G HA2 -0.183 3.740 3.960 -0.062 0.000 0.214 312 G HA3 -0.183 3.740 3.960 -0.062 0.000 0.214 312 G C 1.739 176.600 174.900 -0.064 0.000 1.166 312 G CA 1.186 46.312 45.100 0.043 0.000 0.793 312 G HN 0.310 nan 8.290 nan 0.000 0.533 313 V N -1.718 118.123 119.914 -0.121 0.000 2.324 313 V HA -0.266 3.817 4.120 -0.062 0.000 0.250 313 V C 2.367 178.181 176.094 -0.467 0.000 1.060 313 V CA 1.777 63.911 62.300 -0.276 0.000 1.042 313 V CB -1.149 30.466 31.823 -0.346 0.000 0.650 313 V HN 0.380 nan 8.190 nan 0.000 0.450 314 Y N 1.235 121.315 120.300 -0.367 0.000 2.395 314 Y HA 0.017 4.530 4.550 -0.061 0.000 0.293 314 Y C 2.701 178.096 175.900 -0.841 0.000 1.123 314 Y CA 1.570 59.255 58.100 -0.693 0.000 1.227 314 Y CB -0.079 38.016 38.460 -0.608 0.000 1.012 314 Y HN 0.341 nan 8.280 nan 0.000 0.552 315 E N -0.090 119.947 120.200 -0.273 0.000 2.047 315 E HA -0.186 4.127 4.350 -0.062 0.000 0.191 315 E C 2.431 178.892 176.600 -0.232 0.000 0.987 315 E CA 0.886 57.168 56.400 -0.197 0.000 0.799 315 E CB -0.260 29.390 29.700 -0.083 0.000 0.752 315 E HN 0.436 nan 8.360 nan 0.000 0.449 316 A N 1.474 124.156 122.820 -0.231 0.000 1.883 316 A HA -0.205 4.078 4.320 -0.062 0.000 0.217 316 A C 2.219 179.647 177.584 -0.259 0.000 1.186 316 A CA 1.250 53.160 52.037 -0.211 0.000 0.624 316 A CB -0.696 18.198 19.000 -0.177 0.000 0.822 316 A HN 0.146 nan 8.150 nan 0.000 0.444 317 I N -1.480 118.865 120.570 -0.376 0.000 2.179 317 I HA -0.240 3.893 4.170 -0.062 0.000 0.242 317 I C 2.140 178.145 176.117 -0.187 0.000 1.088 317 I CA 1.256 62.336 61.300 -0.366 0.000 1.357 317 I CB -0.333 37.341 38.000 -0.542 0.000 1.051 317 I HN 0.291 nan 8.210 nan 0.000 0.409 318 F N 0.881 120.702 119.950 -0.216 0.000 2.234 318 F HA -0.113 4.378 4.527 -0.060 0.000 0.299 318 F C 2.526 178.147 175.800 -0.300 0.000 1.087 318 F CA 0.720 58.549 58.000 -0.285 0.000 1.340 318 F CB -1.498 37.262 39.000 -0.399 0.000 1.031 318 F HN 0.023 nan 8.300 nan 0.000 0.500 319 A N 0.234 122.987 122.820 -0.113 0.000 1.841 319 A HA -0.189 4.094 4.320 -0.062 0.000 0.214 319 A C 2.295 179.830 177.584 -0.083 0.000 1.195 319 A CA 1.700 53.629 52.037 -0.180 0.000 0.611 319 A CB -0.799 18.230 19.000 0.049 0.000 0.835 319 A HN 0.290 nan 8.150 nan 0.000 0.443 320 M N -0.673 118.893 119.600 -0.057 0.000 2.213 320 M HA -0.072 4.371 4.480 -0.062 0.000 0.263 320 M C 2.189 178.471 176.300 -0.031 0.000 1.062 320 M CA 1.091 56.360 55.300 -0.052 0.000 1.105 320 M CB -0.470 31.997 32.600 -0.222 0.000 1.385 320 M HN 0.451 nan 8.290 nan 0.000 0.417 321 L N -0.086 121.113 121.223 -0.040 0.000 2.081 321 L HA -0.256 4.047 4.340 -0.062 0.000 0.212 321 L C 2.483 179.345 176.870 -0.012 0.000 1.080 321 L CA 1.303 56.121 54.840 -0.037 0.000 0.754 321 L CB -0.242 41.801 42.059 -0.027 0.000 0.893 321 L HN 0.296 nan 8.230 nan 0.000 0.433 322 S N -0.451 115.276 115.700 0.045 0.000 2.365 322 S HA -0.232 4.201 4.470 -0.062 0.000 0.225 322 S C 1.941 176.621 174.600 0.133 0.000 1.039 322 S CA 1.673 59.947 58.200 0.123 0.000 1.033 322 S CB -0.376 62.981 63.200 0.262 0.000 0.887 322 S HN 0.524 nan 8.310 nan 0.000 0.447 323 S N 1.034 116.816 115.700 0.136 0.000 2.423 323 S HA -0.125 4.308 4.470 -0.062 0.000 0.238 323 S C 1.768 176.430 174.600 0.103 0.000 1.028 323 S CA 1.454 59.729 58.200 0.125 0.000 1.000 323 S CB -0.497 62.774 63.200 0.118 0.000 0.797 323 S HN 0.651 nan 8.310 nan 0.000 0.487 324 V N -2.431 117.527 119.914 0.073 0.000 3.483 324 V HA 0.449 4.532 4.120 -0.062 0.000 0.301 324 V C 0.079 176.227 176.094 0.091 0.000 1.389 324 V CA -0.246 62.101 62.300 0.079 0.000 1.101 324 V CB -0.632 31.217 31.823 0.045 0.000 0.971 324 V HN 0.268 nan 8.190 nan 0.000 0.434 325 M N 3.110 122.764 119.600 0.091 0.000 2.423 325 M HA 0.571 5.014 4.480 -0.062 0.000 0.335 325 M C -0.217 176.224 176.300 0.234 0.000 1.177 325 M CA -0.281 55.109 55.300 0.150 0.000 1.038 325 M CB 1.814 34.437 32.600 0.039 0.000 1.641 325 M HN 0.556 nan 8.290 nan 0.000 0.455 326 N N 0.593 119.489 118.700 0.327 0.000 3.038 326 N HA 0.335 5.038 4.740 -0.062 0.000 0.307 326 N C -0.187 175.488 175.510 0.275 0.000 1.441 326 N CA -1.065 52.147 53.050 0.269 0.000 0.772 326 N CB 0.454 39.081 38.487 0.235 0.000 1.651 326 N HN 0.610 nan 8.380 nan 0.000 0.593 327 K N -1.423 119.078 120.400 0.169 0.000 2.360 327 K HA -0.091 4.192 4.320 -0.062 0.000 0.201 327 K C -0.475 176.128 176.600 0.005 0.000 1.046 327 K CA 1.481 57.821 56.287 0.089 0.000 0.940 327 K CB -0.178 32.355 32.500 0.055 0.000 0.748 327 K HN 0.456 nan 8.250 nan 0.000 0.465 328 D N 0.172 120.630 120.400 0.097 0.000 2.423 328 D HA 0.161 4.764 4.640 -0.062 0.000 0.212 328 D C 0.883 177.230 176.300 0.077 0.000 1.060 328 D CA 0.881 54.937 54.000 0.094 0.000 0.872 328 D CB 1.244 42.162 40.800 0.197 0.000 1.012 328 D HN 0.447 nan 8.370 nan 0.000 0.503 329 G N 0.438 109.310 108.800 0.120 0.000 2.356 329 G HA2 0.471 4.394 3.960 -0.062 0.000 0.281 329 G HA3 0.471 4.394 3.960 -0.062 0.000 0.281 329 G C -1.685 173.180 174.900 -0.057 0.000 1.246 329 G CA -0.336 44.651 45.100 -0.187 0.000 0.889 329 G HN 0.068 nan 8.290 nan 0.000 0.486 330 M N -0.704 118.530 119.600 -0.610 0.000 2.534 330 M HA 0.685 5.128 4.480 -0.062 0.000 0.280 330 M C -1.312 174.817 176.300 -0.285 0.000 1.217 330 M CA -0.935 54.218 55.300 -0.246 0.000 0.893 330 M CB 1.813 34.344 32.600 -0.114 0.000 1.730 330 M HN 0.426 nan 8.290 nan 0.000 0.483 331 L N 2.871 124.102 121.223 0.015 0.000 2.456 331 L HA 0.621 4.924 4.340 -0.062 0.000 0.272 331 L C 0.021 176.900 176.870 0.016 0.000 1.189 331 L CA -0.593 54.305 54.840 0.097 0.000 0.846 331 L CB 0.732 42.878 42.059 0.145 0.000 1.111 331 L HN 0.688 nan 8.230 nan 0.000 0.475 332 V N -0.158 119.777 119.914 0.035 0.000 3.160 332 V HA 0.847 4.930 4.120 -0.062 0.000 0.310 332 V C 0.303 176.384 176.094 -0.022 0.000 1.181 332 V CA -0.675 61.615 62.300 -0.017 0.000 1.047 332 V CB 1.451 33.273 31.823 -0.002 0.000 1.068 332 V HN 1.006 nan 8.190 nan 0.000 0.441 333 A N 0.612 123.347 122.820 -0.141 0.000 2.610 333 A HA -0.193 4.090 4.320 -0.062 0.000 0.299 333 A C 0.420 177.992 177.584 -0.019 0.000 1.487 333 A CA 1.305 53.246 52.037 -0.160 0.000 0.743 333 A CB -2.729 16.284 19.000 0.022 0.000 1.070 333 A HN 2.302 nan 8.150 nan 0.000 0.439 334 Y N -3.424 116.904 120.300 0.048 0.000 4.177 334 Y HA -0.148 4.365 4.550 -0.062 0.000 0.227 334 Y C 1.950 177.885 175.900 0.059 0.000 1.154 334 Y CA 1.595 59.721 58.100 0.044 0.000 1.887 334 Y CB -1.626 36.854 38.460 0.033 0.000 1.594 334 Y HN 2.415 nan 8.280 nan 0.000 0.668 335 G N -1.029 107.863 108.800 0.155 0.000 2.175 335 G HA2 -0.373 3.550 3.960 -0.062 0.000 0.244 335 G HA3 -0.373 3.550 3.960 -0.062 0.000 0.244 335 G C 0.530 175.526 174.900 0.160 0.000 0.982 335 G CA 0.442 45.633 45.100 0.152 0.000 0.641 335 G HN 0.558 nan 8.290 nan 0.000 0.527 336 N N 0.236 119.036 118.700 0.166 0.000 2.422 336 N HA 0.400 5.103 4.740 -0.062 0.000 0.181 336 N C 1.161 176.790 175.510 0.200 0.000 1.080 336 N CA 0.924 54.073 53.050 0.165 0.000 0.893 336 N CB 0.363 38.943 38.487 0.155 0.000 0.973 336 N HN 0.678 nan 8.380 nan 0.000 0.456 337 G N -0.636 108.285 108.800 0.202 0.000 2.569 337 G HA2 0.591 4.514 3.960 -0.062 0.000 0.300 337 G HA3 0.591 4.514 3.960 -0.062 0.000 0.300 337 G C -1.853 173.210 174.900 0.271 0.000 1.269 337 G CA -0.491 44.758 45.100 0.248 0.000 0.959 337 G HN 0.085 nan 8.290 nan 0.000 0.478 338 F N 1.381 121.385 119.950 0.091 0.000 2.579 338 F HA 0.637 5.127 4.527 -0.062 0.000 0.325 338 F C -0.824 175.018 175.800 0.071 0.000 1.162 338 F CA -1.026 57.020 58.000 0.076 0.000 0.946 338 F CB 1.596 40.626 39.000 0.051 0.000 1.211 338 F HN 0.426 nan 8.300 nan 0.000 0.447 339 I N 6.068 126.476 120.570 -0.270 0.000 2.412 339 I HA 0.438 4.571 4.170 -0.062 0.000 0.296 339 I C -0.208 175.773 176.117 -0.226 0.000 0.987 339 I CA -0.301 60.941 61.300 -0.097 0.000 1.180 339 I CB 1.644 39.673 38.000 0.050 0.000 1.340 339 I HN 0.743 nan 8.210 nan 0.000 0.455 340 T N 3.261 117.836 114.554 0.035 0.000 2.897 340 T HA 0.261 4.574 4.350 -0.062 0.000 0.294 340 T C 1.111 175.821 174.700 0.017 0.000 1.004 340 T CA -0.472 61.662 62.100 0.057 0.000 1.106 340 T CB 1.397 70.380 68.868 0.191 0.000 0.949 340 T HN 0.812 nan 8.240 nan 0.000 0.520 341 R N 0.756 121.140 120.500 -0.193 0.000 2.117 341 R HA -0.164 4.139 4.340 -0.062 0.000 0.243 341 R C 2.058 178.256 176.300 -0.170 0.000 1.143 341 R CA 1.744 57.571 56.100 -0.455 0.000 0.968 341 R CB -0.217 29.572 30.300 -0.851 0.000 0.863 341 R HN 0.796 nan 8.270 nan 0.000 0.444 342 E N -0.280 119.889 120.200 -0.053 0.000 2.107 342 E HA -0.157 4.156 4.350 -0.062 0.000 0.191 342 E C 1.455 178.119 176.600 0.106 0.000 0.982 342 E CA 0.935 57.345 56.400 0.017 0.000 0.809 342 E CB -0.334 29.392 29.700 0.043 0.000 0.756 342 E HN 0.330 nan 8.360 nan 0.000 0.459 343 F N 0.626 120.581 119.950 0.007 0.000 2.186 343 F HA -0.076 4.414 4.527 -0.062 0.000 0.299 343 F C 1.676 177.494 175.800 0.030 0.000 1.090 343 F CA 1.166 59.184 58.000 0.029 0.000 1.307 343 F CB -0.322 38.702 39.000 0.040 0.000 1.019 343 F HN 0.017 nan 8.300 nan 0.000 0.489 344 L N 0.172 121.344 121.223 -0.085 0.000 2.046 344 L HA -0.233 4.070 4.340 -0.062 0.000 0.208 344 L C 2.518 179.324 176.870 -0.106 0.000 1.077 344 L CA 1.315 56.071 54.840 -0.141 0.000 0.747 344 L CB -0.855 41.227 42.059 0.039 0.000 0.896 344 L HN -0.015 nan 8.230 nan 0.000 0.432 345 K N 0.238 120.605 120.400 -0.055 0.000 2.218 345 K HA -0.157 4.126 4.320 -0.062 0.000 0.205 345 K C 2.204 178.780 176.600 -0.041 0.000 1.046 345 K CA 1.797 58.063 56.287 -0.034 0.000 0.933 345 K CB -0.326 32.157 32.500 -0.027 0.000 0.728 345 K HN 0.478 nan 8.250 nan 0.000 0.454 346 S N 0.108 115.767 115.700 -0.069 0.000 2.524 346 S HA 0.094 4.527 4.470 -0.062 0.000 0.216 346 S C 1.142 175.689 174.600 -0.089 0.000 0.987 346 S CA -0.354 57.818 58.200 -0.047 0.000 0.909 346 S CB -0.205 63.007 63.200 0.019 0.000 0.781 346 S HN 0.070 nan 8.310 nan 0.000 0.521 347 L N 1.989 123.108 121.223 -0.173 0.000 2.473 347 L HA 0.127 4.430 4.340 -0.062 0.000 0.280 347 L C 1.252 178.116 176.870 -0.010 0.000 1.266 347 L CA -0.297 54.461 54.840 -0.137 0.000 0.824 347 L CB 0.160 42.138 42.059 -0.135 0.000 1.091 347 L HN 0.246 nan 8.230 nan 0.000 0.534 348 R N 0.994 121.521 120.500 0.044 0.000 2.697 348 R HA -0.095 4.208 4.340 -0.062 0.000 0.265 348 R C 1.231 177.594 176.300 0.105 0.000 1.009 348 R CA -0.231 55.927 56.100 0.097 0.000 1.099 348 R CB 0.299 30.697 30.300 0.164 0.000 0.965 348 R HN 0.458 nan 8.270 nan 0.000 0.428 349 K N 2.956 123.380 120.400 0.041 0.000 2.071 349 K HA -0.202 4.081 4.320 -0.062 0.000 0.217 349 K C -0.902 175.661 176.600 -0.061 0.000 1.054 349 K CA 2.235 58.516 56.287 -0.010 0.000 0.937 349 K CB -1.168 31.316 32.500 -0.027 0.000 0.719 349 K HN 0.480 nan 8.250 nan 0.000 0.454 350 P HA -0.098 nan 4.420 nan 0.000 0.214 350 P C 1.431 178.522 177.300 -0.348 0.000 1.162 350 P CA 1.423 64.310 63.100 -0.356 0.000 0.879 350 P CB -0.241 31.050 31.700 -0.681 0.000 0.786 351 F N 0.138 120.048 119.950 -0.068 0.000 2.293 351 F HA -0.117 4.373 4.527 -0.062 0.000 0.300 351 F C 2.333 178.116 175.800 -0.028 0.000 1.086 351 F CA 0.963 58.939 58.000 -0.039 0.000 1.375 351 F CB -1.497 37.476 39.000 -0.044 0.000 1.045 351 F HN 0.067 nan 8.300 nan 0.000 0.516 352 C N -1.354 118.006 119.300 0.100 0.000 2.539 352 C HA 0.059 4.482 4.460 -0.062 0.000 0.271 352 C C 1.389 176.396 174.990 0.028 0.000 1.412 352 C CA -0.199 58.843 59.018 0.040 0.000 1.729 352 C CB -1.208 26.534 27.740 0.004 0.000 1.739 352 C HN 0.289 nan 8.230 nan 0.000 0.570 353 D N 0.581 120.989 120.400 0.014 0.000 2.398 353 D HA 0.271 4.874 4.640 -0.062 0.000 0.210 353 D C 1.735 178.045 176.300 0.016 0.000 1.094 353 D CA 0.220 54.219 54.000 -0.001 0.000 0.839 353 D CB 0.183 40.960 40.800 -0.039 0.000 0.963 353 D HN 0.550 nan 8.370 nan 0.000 0.506 354 I N -0.015 120.586 120.570 0.051 0.000 2.385 354 I HA -0.124 4.009 4.170 -0.062 0.000 0.244 354 I C 2.216 178.372 176.117 0.066 0.000 1.089 354 I CA 0.502 61.852 61.300 0.083 0.000 1.410 354 I CB -0.020 38.071 38.000 0.152 0.000 1.117 354 I HN -0.076 nan 8.210 nan 0.000 0.429 355 M N 0.526 120.177 119.600 0.085 0.000 2.099 355 M HA -0.169 4.275 4.480 -0.062 0.000 0.262 355 M C 2.228 178.609 176.300 0.135 0.000 1.067 355 M CA 1.640 56.987 55.300 0.079 0.000 1.124 355 M CB -1.110 31.607 32.600 0.194 0.000 1.353 355 M HN 0.093 nan 8.290 nan 0.000 0.410 356 E N 0.458 120.768 120.200 0.183 0.000 2.113 356 E HA -0.201 4.112 4.350 -0.062 0.000 0.210 356 E C -0.978 175.711 176.600 0.148 0.000 1.040 356 E CA 2.198 58.716 56.400 0.197 0.000 0.847 356 E CB -1.545 28.209 29.700 0.090 0.000 0.755 356 E HN 0.253 nan 8.360 nan 0.000 0.459 357 P HA -0.073 nan 4.420 nan 0.000 0.222 357 P C 0.623 177.909 177.300 -0.024 0.000 1.147 357 P CA 1.491 64.598 63.100 0.011 0.000 0.790 357 P CB 0.103 31.779 31.700 -0.041 0.000 0.780 358 K N -1.773 118.560 120.400 -0.111 0.000 2.137 358 K HA 0.077 4.360 4.320 -0.062 0.000 0.202 358 K C 1.613 178.176 176.600 -0.062 0.000 1.052 358 K CA 0.896 57.051 56.287 -0.220 0.000 0.961 358 K CB -0.958 31.272 32.500 -0.450 0.000 0.741 358 K HN 0.036 nan 8.250 nan 0.000 0.452 359 F N 1.401 121.348 119.950 -0.004 0.000 2.134 359 F HA -0.187 4.304 4.527 -0.061 0.000 0.299 359 F C 1.995 177.827 175.800 0.052 0.000 1.097 359 F CA 1.645 59.663 58.000 0.029 0.000 1.264 359 F CB -0.516 38.492 39.000 0.013 0.000 1.001 359 F HN 0.143 nan 8.300 nan 0.000 0.479 360 D N -0.615 119.927 120.400 0.237 0.000 2.123 360 D HA -0.282 4.321 4.640 -0.062 0.000 0.196 360 D C 2.149 178.540 176.300 0.151 0.000 0.992 360 D CA 1.276 55.370 54.000 0.158 0.000 0.833 360 D CB -0.328 40.543 40.800 0.117 0.000 0.954 360 D HN 0.233 nan 8.370 nan 0.000 0.455 361 F N 0.670 120.633 119.950 0.023 0.000 2.146 361 F HA 0.009 4.499 4.527 -0.062 0.000 0.298 361 F C 2.100 177.948 175.800 0.079 0.000 1.096 361 F CA 1.523 59.538 58.000 0.025 0.000 1.275 361 F CB -0.423 38.551 39.000 -0.044 0.000 1.008 361 F HN 0.025 nan 8.300 nan 0.000 0.480 362 A N 0.479 123.422 122.820 0.204 0.000 1.972 362 A HA -0.166 4.117 4.320 -0.062 0.000 0.219 362 A C 2.120 179.765 177.584 0.101 0.000 1.169 362 A CA 1.715 53.850 52.037 0.163 0.000 0.635 362 A CB -0.646 18.445 19.000 0.151 0.000 0.810 362 A HN 0.429 nan 8.150 nan 0.000 0.446 363 M N -0.025 119.629 119.600 0.089 0.000 2.117 363 M HA -0.089 4.354 4.480 -0.062 0.000 0.262 363 M C 1.847 178.143 176.300 -0.007 0.000 1.065 363 M CA 1.568 56.906 55.300 0.063 0.000 1.114 363 M CB -1.139 31.505 32.600 0.073 0.000 1.361 363 M HN 0.396 nan 8.290 nan 0.000 0.408 364 K N -1.545 118.816 120.400 -0.064 0.000 2.228 364 K HA -0.085 4.198 4.320 -0.062 0.000 0.202 364 K C 1.888 178.386 176.600 -0.171 0.000 1.051 364 K CA 0.823 57.041 56.287 -0.116 0.000 0.960 364 K CB -0.171 32.253 32.500 -0.127 0.000 0.743 364 K HN 0.149 nan 8.250 nan 0.000 0.458 365 F N 2.275 121.986 119.950 -0.398 0.000 2.270 365 F HA -0.023 4.466 4.527 -0.063 0.000 0.295 365 F C 1.663 177.341 175.800 -0.203 0.000 1.087 365 F CA 0.959 58.718 58.000 -0.402 0.000 1.365 365 F CB 0.044 38.703 39.000 -0.569 0.000 1.056 365 F HN -0.036 nan 8.300 nan 0.000 0.506 366 N N 0.803 119.497 118.700 -0.011 0.000 2.309 366 N HA -0.092 4.611 4.740 -0.062 0.000 0.182 366 N C 1.825 177.271 175.510 -0.106 0.000 1.018 366 N CA 1.125 54.157 53.050 -0.030 0.000 0.876 366 N CB -0.600 37.924 38.487 0.062 0.000 0.972 366 N HN 0.352 nan 8.380 nan 0.000 0.434 367 A N 0.326 123.077 122.820 -0.115 0.000 2.216 367 A HA 0.014 4.297 4.320 -0.062 0.000 0.214 367 A C 1.847 179.339 177.584 -0.153 0.000 1.160 367 A CA 0.548 52.521 52.037 -0.106 0.000 0.725 367 A CB -0.464 18.486 19.000 -0.083 0.000 0.784 367 A HN 0.245 nan 8.150 nan 0.000 0.472 368 L N -0.975 120.092 121.223 -0.260 0.000 2.592 368 L HA 0.062 4.365 4.340 -0.062 0.000 0.227 368 L C 0.162 176.883 176.870 -0.248 0.000 1.127 368 L CA -0.009 54.653 54.840 -0.298 0.000 0.884 368 L CB -0.338 41.437 42.059 -0.474 0.000 1.065 368 L HN 0.315 nan 8.230 nan 0.000 0.457 369 E N 0.152 120.248 120.200 -0.174 0.000 2.586 369 E HA -0.211 4.102 4.350 -0.062 0.000 0.259 369 E C 0.006 176.594 176.600 -0.020 0.000 1.107 369 E CA 0.522 56.885 56.400 -0.062 0.000 0.754 369 E CB -2.232 27.473 29.700 0.007 0.000 1.335 369 E HN 0.481 nan 8.360 nan 0.000 0.411 370 L N 1.098 122.230 121.223 -0.152 0.000 2.483 370 L HA 0.047 4.350 4.340 -0.062 0.000 0.275 370 L C 1.215 178.103 176.870 0.031 0.000 1.220 370 L CA 0.552 55.331 54.840 -0.102 0.000 0.833 370 L CB 0.093 42.001 42.059 -0.252 0.000 1.102 370 L HN 0.097 nan 8.230 nan 0.000 0.490 371 D N -1.158 119.294 120.400 0.087 0.000 2.506 371 D HA 0.136 4.739 4.640 -0.062 0.000 0.254 371 D C 0.260 176.577 176.300 0.029 0.000 1.089 371 D CA -0.648 53.393 54.000 0.069 0.000 1.050 371 D CB 0.699 41.536 40.800 0.061 0.000 1.221 371 D HN 0.331 nan 8.370 nan 0.000 0.589 372 D N -0.847 119.587 120.400 0.056 0.000 2.218 372 D HA -0.154 4.449 4.640 -0.062 0.000 0.204 372 D C 1.898 178.057 176.300 -0.235 0.000 0.976 372 D CA 1.676 55.701 54.000 0.041 0.000 0.853 372 D CB -0.153 40.869 40.800 0.370 0.000 0.939 372 D HN 0.472 nan 8.370 nan 0.000 0.481 373 S N 0.440 115.904 115.700 -0.393 0.000 2.414 373 S HA -0.104 4.329 4.470 -0.062 0.000 0.227 373 S C 1.456 175.772 174.600 -0.473 0.000 1.022 373 S CA 0.662 58.407 58.200 -0.758 0.000 0.958 373 S CB 0.070 62.753 63.200 -0.862 0.000 0.797 373 S HN 0.044 nan 8.310 nan 0.000 0.493 374 D N 2.149 122.450 120.400 -0.166 0.000 2.097 374 D HA 0.027 4.630 4.640 -0.062 0.000 0.197 374 D C 2.036 178.310 176.300 -0.043 0.000 0.984 374 D CA 1.148 55.119 54.000 -0.049 0.000 0.826 374 D CB -0.474 40.373 40.800 0.078 0.000 0.973 374 D HN 0.435 nan 8.370 nan 0.000 0.460 375 I N 1.802 122.333 120.570 -0.066 0.000 2.194 375 I HA -0.303 3.830 4.170 -0.062 0.000 0.246 375 I C 2.634 178.716 176.117 -0.058 0.000 1.093 375 I CA 1.483 62.796 61.300 0.021 0.000 1.355 375 I CB -0.367 37.648 38.000 0.025 0.000 1.046 375 I HN 0.011 nan 8.210 nan 0.000 0.413 376 S N 1.107 116.556 115.700 -0.418 0.000 2.382 376 S HA -0.143 4.290 4.470 -0.062 0.000 0.228 376 S C 1.965 176.633 174.600 0.113 0.000 1.027 376 S CA 1.022 59.037 58.200 -0.308 0.000 0.991 376 S CB -0.841 62.141 63.200 -0.364 0.000 0.823 376 S HN 0.421 nan 8.310 nan 0.000 0.469 377 L N -0.535 120.723 121.223 0.058 0.000 2.109 377 L HA 0.107 4.410 4.340 -0.062 0.000 0.207 377 L C 2.469 179.470 176.870 0.219 0.000 1.086 377 L CA 1.247 56.163 54.840 0.127 0.000 0.760 377 L CB -0.537 41.535 42.059 0.023 0.000 0.910 377 L HN 0.278 nan 8.230 nan 0.000 0.437 378 F N 0.356 120.356 119.950 0.084 0.000 2.075 378 F HA -0.196 4.295 4.527 -0.060 0.000 0.297 378 F C 2.275 178.157 175.800 0.136 0.000 1.113 378 F CA 1.556 59.633 58.000 0.127 0.000 1.218 378 F CB -0.399 38.692 39.000 0.151 0.000 0.984 378 F HN -0.261 nan 8.300 nan 0.000 0.472 379 V N 0.815 120.797 119.914 0.114 0.000 2.287 379 V HA -0.352 3.731 4.120 -0.062 0.000 0.248 379 V C 2.796 178.987 176.094 0.162 0.000 1.053 379 V CA 1.953 64.275 62.300 0.036 0.000 1.027 379 V CB -1.745 30.100 31.823 0.036 0.000 0.646 379 V HN 0.503 nan 8.190 nan 0.000 0.447 380 A N -0.122 122.894 122.820 0.327 0.000 1.948 380 A HA -0.179 4.104 4.320 -0.062 0.000 0.220 380 A C 2.371 180.026 177.584 0.118 0.000 1.177 380 A CA 2.378 54.581 52.037 0.276 0.000 0.636 380 A CB -0.714 18.436 19.000 0.251 0.000 0.815 380 A HN 0.619 nan 8.150 nan 0.000 0.449 381 A N -0.535 122.325 122.820 0.067 0.000 1.970 381 A HA 0.089 4.372 4.320 -0.062 0.000 0.216 381 A C 1.960 179.517 177.584 -0.045 0.000 1.170 381 A CA 1.176 53.231 52.037 0.030 0.000 0.645 381 A CB -0.385 18.652 19.000 0.063 0.000 0.816 381 A HN 0.369 nan 8.150 nan 0.000 0.447 382 I N 0.503 120.973 120.570 -0.168 0.000 2.151 382 I HA -0.272 3.861 4.170 -0.062 0.000 0.243 382 I C 2.381 178.477 176.117 -0.035 0.000 1.080 382 I CA 1.520 62.713 61.300 -0.178 0.000 1.339 382 I CB -1.073 36.764 38.000 -0.273 0.000 1.039 382 I HN 0.321 nan 8.210 nan 0.000 0.409 383 I N -0.023 120.558 120.570 0.019 0.000 2.315 383 I HA -0.240 3.893 4.170 -0.062 0.000 0.248 383 I C 1.188 177.379 176.117 0.123 0.000 1.117 383 I CA 0.758 62.103 61.300 0.076 0.000 1.404 383 I CB -0.209 37.834 38.000 0.072 0.000 1.071 383 I HN 0.195 nan 8.210 nan 0.000 0.419 384 C N 1.330 120.694 119.300 0.107 0.000 2.687 384 C HA 0.280 4.704 4.460 -0.062 0.000 0.490 384 C C 0.742 175.781 174.990 0.081 0.000 1.265 384 C CA -1.196 57.896 59.018 0.124 0.000 1.569 384 C CB -1.811 26.005 27.740 0.128 0.000 2.080 384 C HN 0.404 nan 8.230 nan 0.000 0.618 385 C N 1.457 120.797 119.300 0.067 0.000 2.394 385 C HA 0.402 4.825 4.460 -0.062 0.000 0.362 385 C C 1.982 176.990 174.990 0.031 0.000 1.268 385 C CA 0.207 59.249 59.018 0.041 0.000 1.828 385 C CB -0.259 27.497 27.740 0.028 0.000 2.442 385 C HN 0.940 nan 8.230 nan 0.000 0.549 386 G N 2.298 111.112 108.800 0.024 0.000 2.679 386 G HA2 -0.106 3.817 3.960 -0.062 0.000 0.212 386 G HA3 -0.106 3.817 3.960 -0.062 0.000 0.212 386 G C 0.754 175.649 174.900 -0.009 0.000 1.137 386 G CA 0.833 45.939 45.100 0.010 0.000 0.787 386 G HN 0.895 nan 8.290 nan 0.000 0.534 387 D N -0.779 119.612 120.400 -0.016 0.000 2.462 387 D HA 0.105 4.708 4.640 -0.062 0.000 0.221 387 D C 0.714 176.967 176.300 -0.078 0.000 1.173 387 D CA -0.673 53.305 54.000 -0.036 0.000 0.831 387 D CB 0.141 40.926 40.800 -0.025 0.000 1.001 387 D HN -0.155 nan 8.370 nan 0.000 0.499 388 R N 1.421 121.865 120.500 -0.093 0.000 2.679 388 R HA 0.256 4.559 4.340 -0.062 0.000 0.268 388 R C -2.267 173.905 176.300 -0.213 0.000 1.044 388 R CA -1.919 54.050 56.100 -0.218 0.000 1.105 388 R CB -0.893 29.325 30.300 -0.137 0.000 0.989 388 R HN 0.126 nan 8.270 nan 0.000 0.447 389 P HA 0.064 nan 4.420 nan 0.000 0.262 389 P C 0.389 177.654 177.300 -0.058 0.000 1.199 389 P CA 0.712 63.702 63.100 -0.184 0.000 0.763 389 P CB 0.451 32.017 31.700 -0.223 0.000 0.790 390 G N 2.433 111.218 108.800 -0.024 0.000 2.149 390 G HA2 -0.233 3.690 3.960 -0.062 0.000 0.235 390 G HA3 -0.233 3.690 3.960 -0.062 0.000 0.235 390 G C -0.080 174.825 174.900 0.008 0.000 1.018 390 G CA -0.566 44.538 45.100 0.007 0.000 0.728 390 G HN 0.440 nan 8.290 nan 0.000 0.508 391 L N -0.165 121.054 121.223 -0.007 0.000 2.439 391 L HA 0.351 4.654 4.340 -0.062 0.000 0.269 391 L C 2.078 178.942 176.870 -0.009 0.000 1.179 391 L CA -0.656 54.180 54.840 -0.006 0.000 0.828 391 L CB 0.708 42.759 42.059 -0.013 0.000 1.106 391 L HN 0.110 nan 8.230 nan 0.000 0.467 392 L N 1.802 123.020 121.223 -0.008 0.000 2.062 392 L HA 0.018 4.321 4.340 -0.062 0.000 0.202 392 L C 0.844 177.708 176.870 -0.010 0.000 1.079 392 L CA 0.845 55.681 54.840 -0.006 0.000 0.755 392 L CB -0.148 41.910 42.059 -0.002 0.000 0.913 392 L HN 0.666 nan 8.230 nan 0.000 0.445 393 N N 1.265 119.966 118.700 0.002 0.000 3.271 393 N HA 0.067 4.770 4.740 -0.062 0.000 0.303 393 N C 1.226 176.707 175.510 -0.049 0.000 1.415 393 N CA 0.009 53.054 53.050 -0.009 0.000 1.159 393 N CB 1.347 39.923 38.487 0.149 0.000 1.432 393 N HN 0.141 nan 8.380 nan 0.000 0.521 394 V N -1.416 118.465 119.914 -0.056 0.000 2.794 394 V HA -0.107 3.976 4.120 -0.062 0.000 0.260 394 V C 1.913 177.963 176.094 -0.074 0.000 1.103 394 V CA 1.955 64.226 62.300 -0.049 0.000 1.125 394 V CB -0.787 31.012 31.823 -0.041 0.000 0.702 394 V HN 0.373 nan 8.190 nan 0.000 0.494 395 G N -0.349 108.356 108.800 -0.157 0.000 2.396 395 G HA2 -0.131 3.792 3.960 -0.062 0.000 0.214 395 G HA3 -0.131 3.792 3.960 -0.062 0.000 0.214 395 G C 1.236 176.024 174.900 -0.186 0.000 1.166 395 G CA 0.894 45.867 45.100 -0.212 0.000 0.793 395 G HN 0.694 nan 8.290 nan 0.000 0.533 396 H N -0.170 118.891 119.070 -0.016 0.000 2.470 396 H HA 0.212 4.762 4.556 -0.010 0.000 0.289 396 H C 2.420 177.739 175.328 -0.014 0.000 1.033 396 H CA 0.492 56.529 56.048 -0.018 0.000 1.331 396 H CB 0.199 29.943 29.762 -0.029 0.000 1.414 396 H HN 0.294 nan 8.280 nan 0.000 0.545 397 I N 0.573 121.187 120.570 0.075 0.000 2.333 397 I HA -0.165 3.968 4.170 -0.062 0.000 0.246 397 I C 1.963 178.107 176.117 0.045 0.000 1.106 397 I CA 1.115 62.445 61.300 0.050 0.000 1.411 397 I CB -0.128 37.887 38.000 0.025 0.000 1.082 397 I HN 0.289 nan 8.210 nan 0.000 0.420 398 E N 0.990 121.205 120.200 0.024 0.000 2.085 398 E HA -0.300 4.013 4.350 -0.062 0.000 0.194 398 E C 2.061 178.682 176.600 0.036 0.000 0.994 398 E CA 1.401 57.816 56.400 0.025 0.000 0.801 398 E CB -0.032 29.671 29.700 0.004 0.000 0.743 398 E HN 0.203 nan 8.360 nan 0.000 0.453 399 K N 0.906 121.327 120.400 0.036 0.000 2.063 399 K HA -0.166 4.117 4.320 -0.062 0.000 0.208 399 K C 2.015 178.645 176.600 0.049 0.000 1.048 399 K CA 1.427 57.739 56.287 0.042 0.000 0.928 399 K CB -0.150 32.386 32.500 0.061 0.000 0.713 399 K HN 0.072 nan 8.250 nan 0.000 0.442 400 M N 0.246 119.883 119.600 0.060 0.000 2.132 400 M HA -0.224 4.219 4.480 -0.062 0.000 0.263 400 M C 2.352 178.694 176.300 0.069 0.000 1.065 400 M CA 1.856 57.194 55.300 0.063 0.000 1.122 400 M CB -0.100 32.544 32.600 0.073 0.000 1.365 400 M HN 0.350 nan 8.290 nan 0.000 0.411 401 Q N 0.275 120.118 119.800 0.070 0.000 2.084 401 Q HA -0.263 4.040 4.340 -0.062 0.000 0.202 401 Q C 1.873 177.928 176.000 0.091 0.000 0.978 401 Q CA 2.116 57.967 55.803 0.080 0.000 0.844 401 Q CB -0.300 28.481 28.738 0.072 0.000 0.898 401 Q HN 0.638 nan 8.270 nan 0.000 0.426 402 E N -0.549 119.698 120.200 0.078 0.000 2.070 402 E HA -0.219 4.094 4.350 -0.062 0.000 0.197 402 E C 1.886 178.545 176.600 0.098 0.000 1.004 402 E CA 1.430 57.882 56.400 0.086 0.000 0.805 402 E CB -0.519 29.213 29.700 0.053 0.000 0.744 402 E HN 0.558 nan 8.360 nan 0.000 0.451 403 G N 1.245 110.084 108.800 0.064 0.000 2.469 403 G HA2 -0.257 3.666 3.960 -0.062 0.000 0.219 403 G HA3 -0.257 3.666 3.960 -0.062 0.000 0.219 403 G C 1.638 176.605 174.900 0.111 0.000 1.150 403 G CA 1.139 46.274 45.100 0.058 0.000 0.763 403 G HN 0.300 nan 8.290 nan 0.000 0.561 404 I N 0.029 120.663 120.570 0.107 0.000 2.286 404 I HA -0.093 4.040 4.170 -0.062 0.000 0.245 404 I C 2.720 178.921 176.117 0.141 0.000 1.104 404 I CA 0.321 61.690 61.300 0.115 0.000 1.397 404 I CB -0.134 37.930 38.000 0.107 0.000 1.072 404 I HN 0.018 nan 8.210 nan 0.000 0.417 405 V N 0.340 120.351 119.914 0.162 0.000 2.515 405 V HA -0.315 3.768 4.120 -0.062 0.000 0.250 405 V C 2.422 178.572 176.094 0.092 0.000 1.058 405 V CA 2.115 64.537 62.300 0.203 0.000 1.064 405 V CB -0.855 31.121 31.823 0.255 0.000 0.675 405 V HN 0.486 nan 8.190 nan 0.000 0.461 406 H N 0.811 119.883 119.070 0.003 0.000 2.293 406 H HA -0.157 4.365 4.556 -0.058 0.000 0.300 406 H C 2.137 177.430 175.328 -0.058 0.000 1.082 406 H CA 2.537 58.552 56.048 -0.054 0.000 1.308 406 H CB -0.136 29.615 29.762 -0.019 0.000 1.375 406 H HN 0.276 nan 8.280 nan 0.000 0.495 407 V N -0.530 119.458 119.914 0.124 0.000 2.469 407 V HA -0.193 3.890 4.120 -0.062 0.000 0.251 407 V C 2.440 178.548 176.094 0.025 0.000 1.064 407 V CA 1.705 64.046 62.300 0.069 0.000 1.066 407 V CB -1.154 30.729 31.823 0.100 0.000 0.667 407 V HN 0.374 nan 8.190 nan 0.000 0.461 408 L N 0.633 121.875 121.223 0.031 0.000 2.056 408 L HA -0.009 4.294 4.340 -0.062 0.000 0.207 408 L C 2.703 179.550 176.870 -0.037 0.000 1.078 408 L CA 2.240 57.125 54.840 0.075 0.000 0.749 408 L CB -0.826 41.354 42.059 0.202 0.000 0.901 408 L HN 0.315 nan 8.230 nan 0.000 0.433 409 R N -0.663 119.625 120.500 -0.353 0.000 2.066 409 R HA -0.126 4.177 4.340 -0.062 0.000 0.232 409 R C 2.292 178.389 176.300 -0.338 0.000 1.131 409 R CA 1.842 57.519 56.100 -0.705 0.000 0.955 409 R CB -0.377 29.262 30.300 -1.100 0.000 0.851 409 R HN 0.438 nan 8.270 nan 0.000 0.432 410 L N -0.594 120.461 121.223 -0.280 0.000 2.012 410 L HA -0.230 4.073 4.340 -0.062 0.000 0.210 410 L C 2.617 179.453 176.870 -0.055 0.000 1.073 410 L CA 1.933 56.672 54.840 -0.168 0.000 0.748 410 L CB -0.712 41.254 42.059 -0.155 0.000 0.891 410 L HN 0.413 nan 8.230 nan 0.000 0.431 411 H N -0.412 118.609 119.070 -0.081 0.000 2.387 411 H HA -0.166 4.354 4.556 -0.060 0.000 0.299 411 H C 2.009 177.342 175.328 0.009 0.000 1.090 411 H CA 1.410 57.439 56.048 -0.031 0.000 1.332 411 H CB 0.226 29.978 29.762 -0.017 0.000 1.386 411 H HN 0.034 nan 8.280 nan 0.000 0.516 412 L N 0.686 121.949 121.223 0.068 0.000 2.109 412 L HA -0.110 4.193 4.340 -0.062 0.000 0.207 412 L C 2.398 179.283 176.870 0.026 0.000 1.086 412 L CA 1.445 56.336 54.840 0.085 0.000 0.760 412 L CB -1.185 40.937 42.059 0.106 0.000 0.910 412 L HN 0.448 nan 8.230 nan 0.000 0.437 413 Q N -0.664 119.118 119.800 -0.030 0.000 2.030 413 Q HA -0.211 4.092 4.340 -0.062 0.000 0.204 413 Q C 2.273 178.240 176.000 -0.055 0.000 0.986 413 Q CA 2.352 58.133 55.803 -0.036 0.000 0.843 413 Q CB -0.155 28.544 28.738 -0.067 0.000 0.904 413 Q HN 0.657 nan 8.270 nan 0.000 0.420 414 S N -0.065 115.574 115.700 -0.101 0.000 2.414 414 S HA -0.064 4.369 4.470 -0.062 0.000 0.227 414 S C 1.509 176.004 174.600 -0.176 0.000 1.022 414 S CA 1.201 59.328 58.200 -0.122 0.000 0.958 414 S CB -0.113 63.014 63.200 -0.122 0.000 0.797 414 S HN 0.238 nan 8.310 nan 0.000 0.493 415 N N 0.824 119.370 118.700 -0.257 0.000 2.409 415 N HA 0.049 4.752 4.740 -0.062 0.000 0.174 415 N C 0.097 175.348 175.510 -0.431 0.000 1.037 415 N CA 0.607 53.433 53.050 -0.373 0.000 0.898 415 N CB 0.107 38.246 38.487 -0.579 0.000 1.010 415 N HN 0.512 nan 8.380 nan 0.000 0.445 416 H N -0.657 118.337 119.070 -0.127 0.000 2.471 416 H HA 0.225 4.743 4.556 -0.062 0.000 0.234 416 H C -1.781 173.519 175.328 -0.048 0.000 1.388 416 H CA -1.243 54.760 56.048 -0.075 0.000 1.198 416 H CB 1.183 30.909 29.762 -0.059 0.000 1.714 416 H HN 0.275 nan 8.280 nan 0.000 0.536 417 P HA -0.205 nan 4.420 nan 0.000 0.216 417 P C 1.195 178.507 177.300 0.021 0.000 1.150 417 P CA 1.310 64.414 63.100 0.006 0.000 0.843 417 P CB 0.271 31.956 31.700 -0.026 0.000 0.787 418 D N -0.905 119.506 120.400 0.018 0.000 2.384 418 D HA -0.142 4.461 4.640 -0.062 0.000 0.222 418 D C 0.183 176.499 176.300 0.028 0.000 0.976 418 D CA 0.805 54.815 54.000 0.016 0.000 0.915 418 D CB -0.487 40.318 40.800 0.009 0.000 0.896 418 D HN 0.155 nan 8.370 nan 0.000 0.523 419 D N 0.520 120.955 120.400 0.057 0.000 2.429 419 D HA 0.069 4.672 4.640 -0.062 0.000 0.255 419 D C 1.308 177.671 176.300 0.105 0.000 1.257 419 D CA -0.576 53.459 54.000 0.057 0.000 0.890 419 D CB 0.274 41.099 40.800 0.042 0.000 1.267 419 D HN 0.189 nan 8.370 nan 0.000 0.521 420 I N -1.290 119.361 120.570 0.134 0.000 3.111 420 I HA 0.185 4.318 4.170 -0.062 0.000 0.272 420 I C 0.246 176.639 176.117 0.460 0.000 1.268 420 I CA 0.455 61.893 61.300 0.231 0.000 1.467 420 I CB -0.231 37.895 38.000 0.210 0.000 1.087 420 I HN 0.067 nan 8.210 nan 0.000 0.467 421 F N 0.416 120.377 119.950 0.020 0.000 2.647 421 F HA 0.175 4.666 4.527 -0.060 0.000 0.300 421 F C 1.720 177.527 175.800 0.011 0.000 1.106 421 F CA -0.690 57.326 58.000 0.027 0.000 1.313 421 F CB 0.634 39.638 39.000 0.007 0.000 1.007 421 F HN 0.088 nan 8.300 nan 0.000 0.536 422 L N 0.251 121.564 121.223 0.151 0.000 2.012 422 L HA -0.253 4.050 4.340 -0.062 0.000 0.210 422 L C 2.187 179.083 176.870 0.044 0.000 1.073 422 L CA 1.985 56.842 54.840 0.027 0.000 0.748 422 L CB -1.049 40.980 42.059 -0.050 0.000 0.891 422 L HN 0.216 nan 8.230 nan 0.000 0.431 423 F N 1.223 121.146 119.950 -0.044 0.000 2.043 423 F HA -0.155 4.334 4.527 -0.063 0.000 0.297 423 F C -0.476 175.305 175.800 -0.032 0.000 1.121 423 F CA 1.947 59.926 58.000 -0.034 0.000 1.199 423 F CB -1.986 36.990 39.000 -0.040 0.000 0.968 423 F HN 0.162 nan 8.300 nan 0.000 0.478 424 P HA -0.192 nan 4.420 nan 0.000 0.217 424 P C 1.292 178.484 177.300 -0.179 0.000 1.148 424 P CA 2.248 65.172 63.100 -0.293 0.000 0.828 424 P CB -0.145 31.396 31.700 -0.265 0.000 0.783 425 K N -1.155 119.192 120.400 -0.087 0.000 2.057 425 K HA -0.113 4.170 4.320 -0.062 0.000 0.207 425 K C 1.888 178.448 176.600 -0.066 0.000 1.049 425 K CA 1.022 57.276 56.287 -0.055 0.000 0.931 425 K CB -0.687 31.782 32.500 -0.051 0.000 0.714 425 K HN 0.026 nan 8.250 nan 0.000 0.440 426 L N 0.910 122.071 121.223 -0.103 0.000 2.027 426 L HA -0.121 4.183 4.340 -0.062 0.000 0.206 426 L C 2.008 178.939 176.870 0.103 0.000 1.074 426 L CA 1.546 56.373 54.840 -0.020 0.000 0.745 426 L CB -0.742 41.309 42.059 -0.014 0.000 0.898 426 L HN 0.174 nan 8.230 nan 0.000 0.433 427 L N -1.086 120.057 121.223 -0.132 0.000 2.187 427 L HA -0.239 4.064 4.340 -0.062 0.000 0.213 427 L C 2.477 179.350 176.870 0.006 0.000 1.100 427 L CA 0.898 55.671 54.840 -0.112 0.000 0.765 427 L CB -0.383 41.486 42.059 -0.316 0.000 0.904 427 L HN 0.342 nan 8.230 nan 0.000 0.437 428 Q N -0.025 119.782 119.800 0.012 0.000 2.269 428 Q HA -0.110 4.193 4.340 -0.062 0.000 0.201 428 Q C 2.039 178.126 176.000 0.145 0.000 0.946 428 Q CA 1.198 57.033 55.803 0.054 0.000 0.877 428 Q CB 0.145 28.899 28.738 0.028 0.000 0.963 428 Q HN 0.111 nan 8.270 nan 0.000 0.472 429 K N -0.131 120.402 120.400 0.221 0.000 2.148 429 K HA -0.010 4.273 4.320 -0.062 0.000 0.204 429 K C 1.926 178.800 176.600 0.457 0.000 1.050 429 K CA 1.196 57.727 56.287 0.407 0.000 0.942 429 K CB -0.223 32.583 32.500 0.510 0.000 0.724 429 K HN 0.391 nan 8.250 nan 0.000 0.446 430 M N 0.026 119.847 119.600 0.369 0.000 2.132 430 M HA -0.092 4.351 4.480 -0.062 0.000 0.263 430 M C 2.300 178.677 176.300 0.128 0.000 1.065 430 M CA 1.557 56.985 55.300 0.214 0.000 1.122 430 M CB -0.362 32.301 32.600 0.105 0.000 1.365 430 M HN 0.086 nan 8.290 nan 0.000 0.411 431 A N 0.512 123.401 122.820 0.115 0.000 1.898 431 A HA -0.176 4.107 4.320 -0.062 0.000 0.216 431 A C 1.697 179.334 177.584 0.088 0.000 1.181 431 A CA 1.905 53.987 52.037 0.076 0.000 0.620 431 A CB -0.702 18.331 19.000 0.056 0.000 0.819 431 A HN 0.374 nan 8.150 nan 0.000 0.442 432 D N 0.115 120.605 120.400 0.150 0.000 2.149 432 D HA -0.129 4.474 4.640 -0.062 0.000 0.198 432 D C 1.883 178.249 176.300 0.111 0.000 0.990 432 D CA 1.008 55.115 54.000 0.179 0.000 0.839 432 D CB -0.338 40.665 40.800 0.338 0.000 0.948 432 D HN 0.458 nan 8.370 nan 0.000 0.460 433 L N 0.156 121.428 121.223 0.082 0.000 2.093 433 L HA -0.079 4.224 4.340 -0.062 0.000 0.208 433 L C 2.609 179.488 176.870 0.014 0.000 1.085 433 L CA 0.735 55.532 54.840 -0.071 0.000 0.755 433 L CB -0.192 41.821 42.059 -0.077 0.000 0.904 433 L HN -0.048 nan 8.230 nan 0.000 0.435 434 R N -0.073 120.448 120.500 0.035 0.000 2.081 434 R HA -0.242 4.061 4.340 -0.062 0.000 0.235 434 R C 2.334 178.602 176.300 -0.052 0.000 1.131 434 R CA 1.670 57.788 56.100 0.030 0.000 0.960 434 R CB -0.059 30.256 30.300 0.025 0.000 0.856 434 R HN 0.199 nan 8.270 nan 0.000 0.436 435 Q N 0.500 120.275 119.800 -0.042 0.000 2.119 435 Q HA -0.120 4.183 4.340 -0.062 0.000 0.201 435 Q C 1.894 177.874 176.000 -0.034 0.000 0.972 435 Q CA 1.312 57.074 55.803 -0.068 0.000 0.847 435 Q CB -0.247 28.476 28.738 -0.025 0.000 0.903 435 Q HN 0.387 nan 8.270 nan 0.000 0.433 436 L N -0.782 120.440 121.223 -0.002 0.000 2.141 436 L HA -0.059 4.244 4.340 -0.062 0.000 0.209 436 L C 1.883 178.818 176.870 0.108 0.000 1.094 436 L CA 1.238 56.074 54.840 -0.006 0.000 0.763 436 L CB -0.272 41.719 42.059 -0.114 0.000 0.908 436 L HN 0.125 nan 8.230 nan 0.000 0.437 437 V N -1.231 118.806 119.914 0.205 0.000 2.488 437 V HA -0.202 3.882 4.120 -0.062 0.000 0.246 437 V C 2.433 178.700 176.094 0.288 0.000 1.046 437 V CA 1.890 64.412 62.300 0.370 0.000 1.053 437 V CB -0.542 31.482 31.823 0.336 0.000 0.679 437 V HN 0.486 nan 8.190 nan 0.000 0.458 438 T N 0.098 114.680 114.554 0.045 0.000 2.699 438 T HA -0.241 4.072 4.350 -0.062 0.000 0.268 438 T C 1.778 176.506 174.700 0.046 0.000 1.036 438 T CA 2.022 64.057 62.100 -0.108 0.000 1.147 438 T CB -0.196 68.418 68.868 -0.422 0.000 0.862 438 T HN 0.622 nan 8.240 nan 0.000 0.446 439 E N -0.408 119.813 120.200 0.035 0.000 2.107 439 E HA -0.117 4.196 4.350 -0.062 0.000 0.191 439 E C 2.081 178.713 176.600 0.053 0.000 0.982 439 E CA 0.902 57.318 56.400 0.027 0.000 0.809 439 E CB -0.169 29.535 29.700 0.007 0.000 0.756 439 E HN 0.593 nan 8.360 nan 0.000 0.459 440 H N 0.883 119.968 119.070 0.025 0.000 2.321 440 H HA -0.044 4.475 4.556 -0.062 0.000 0.300 440 H C 1.916 177.245 175.328 0.002 0.000 1.087 440 H CA 1.920 57.984 56.048 0.027 0.000 1.319 440 H CB -0.114 29.732 29.762 0.140 0.000 1.379 440 H HN 0.146 nan 8.280 nan 0.000 0.501 441 A N 0.219 123.067 122.820 0.046 0.000 1.972 441 A HA -0.195 4.088 4.320 -0.062 0.000 0.219 441 A C 2.262 179.748 177.584 -0.163 0.000 1.169 441 A CA 1.709 53.722 52.037 -0.041 0.000 0.635 441 A CB -0.447 18.718 19.000 0.274 0.000 0.810 441 A HN 0.676 nan 8.150 nan 0.000 0.446 442 Q N -0.840 118.917 119.800 -0.073 0.000 2.172 442 Q HA 0.056 4.359 4.340 -0.062 0.000 0.200 442 Q C 2.017 177.924 176.000 -0.156 0.000 0.964 442 Q CA 0.865 56.617 55.803 -0.084 0.000 0.855 442 Q CB -0.185 28.535 28.738 -0.031 0.000 0.918 442 Q HN 0.612 nan 8.270 nan 0.000 0.444 443 L N 0.408 121.515 121.223 -0.193 0.000 2.217 443 L HA -0.091 4.212 4.340 -0.062 0.000 0.211 443 L C 1.921 178.615 176.870 -0.293 0.000 1.107 443 L CA 0.934 55.646 54.840 -0.213 0.000 0.783 443 L CB -0.017 41.937 42.059 -0.175 0.000 0.919 443 L HN 0.148 nan 8.230 nan 0.000 0.442 444 V N -0.277 119.382 119.914 -0.427 0.000 2.379 444 V HA -0.241 3.842 4.120 -0.062 0.000 0.243 444 V C 2.362 178.237 176.094 -0.364 0.000 1.035 444 V CA 1.593 63.606 62.300 -0.479 0.000 1.035 444 V CB -0.203 31.063 31.823 -0.928 0.000 0.673 444 V HN 0.501 nan 8.190 nan 0.000 0.457 445 Q N -0.332 119.267 119.800 -0.335 0.000 2.291 445 Q HA -0.155 4.148 4.340 -0.062 0.000 0.206 445 Q C 1.969 177.872 176.000 -0.162 0.000 0.976 445 Q CA 1.659 57.336 55.803 -0.209 0.000 0.875 445 Q CB -0.147 28.506 28.738 -0.141 0.000 0.927 445 Q HN 0.662 nan 8.270 nan 0.000 0.450 446 I N -0.352 120.110 120.570 -0.181 0.000 2.277 446 I HA -0.204 3.929 4.170 -0.062 0.000 0.243 446 I C 1.858 177.858 176.117 -0.195 0.000 1.094 446 I CA 0.676 61.878 61.300 -0.163 0.000 1.393 446 I CB -0.018 37.888 38.000 -0.158 0.000 1.078 446 I HN 0.235 nan 8.210 nan 0.000 0.417 447 I N 0.928 121.343 120.570 -0.257 0.000 2.361 447 I HA -0.315 3.818 4.170 -0.062 0.000 0.251 447 I C 2.575 178.540 176.117 -0.254 0.000 1.133 447 I CA 1.310 62.407 61.300 -0.337 0.000 1.413 447 I CB -0.388 37.328 38.000 -0.473 0.000 1.073 447 I HN 0.224 nan 8.210 nan 0.000 0.424 448 K N 1.810 122.102 120.400 -0.180 0.000 2.057 448 K HA -0.177 4.106 4.320 -0.062 0.000 0.206 448 K C 1.849 178.401 176.600 -0.079 0.000 1.050 448 K CA 1.478 57.705 56.287 -0.100 0.000 0.935 448 K CB 0.024 32.485 32.500 -0.064 0.000 0.715 448 K HN 0.240 nan 8.250 nan 0.000 0.439 449 K N -0.430 119.916 120.400 -0.090 0.000 2.400 449 K HA 0.034 4.318 4.320 -0.062 0.000 0.194 449 K C 0.774 177.332 176.600 -0.071 0.000 1.033 449 K CA 0.914 57.161 56.287 -0.067 0.000 1.021 449 K CB 0.569 33.032 32.500 -0.063 0.000 0.808 449 K HN 0.118 nan 8.250 nan 0.000 0.505 450 T N -0.313 114.182 114.554 -0.099 0.000 3.043 450 T HA 0.104 4.417 4.350 -0.062 0.000 0.272 450 T C -0.539 174.106 174.700 -0.091 0.000 0.990 450 T CA -0.033 62.009 62.100 -0.096 0.000 0.897 450 T CB 0.539 69.333 68.868 -0.124 0.000 1.111 450 T HN -0.021 nan 8.240 nan 0.000 0.529 451 E N 1.473 121.616 120.200 -0.094 0.000 2.235 451 E HA 0.334 4.647 4.350 -0.062 0.000 0.252 451 E C 1.027 177.612 176.600 -0.025 0.000 0.886 451 E CA -0.250 56.115 56.400 -0.059 0.000 0.767 451 E CB 0.994 30.648 29.700 -0.076 0.000 1.205 451 E HN 0.129 nan 8.360 nan 0.000 0.421 452 S N 2.558 118.256 115.700 -0.004 0.000 2.419 452 S HA -0.210 4.223 4.470 -0.062 0.000 0.235 452 S C 1.190 175.811 174.600 0.035 0.000 1.019 452 S CA 1.437 59.644 58.200 0.012 0.000 0.982 452 S CB -0.031 63.175 63.200 0.011 0.000 0.789 452 S HN 0.455 nan 8.310 nan 0.000 0.490 453 D N 2.667 123.093 120.400 0.043 0.000 2.087 453 D HA 0.297 4.900 4.640 -0.062 0.000 0.201 453 D C 1.056 177.444 176.300 0.147 0.000 0.980 453 D CA 1.369 55.417 54.000 0.080 0.000 0.849 453 D CB -0.720 40.120 40.800 0.066 0.000 1.001 453 D HN 0.585 nan 8.370 nan 0.000 0.452 454 A N 0.128 122.987 122.820 0.064 0.000 2.566 454 A HA 0.445 4.728 4.320 -0.062 0.000 0.245 454 A C -0.034 177.620 177.584 0.116 0.000 1.056 454 A CA 0.546 52.558 52.037 -0.042 0.000 0.757 454 A CB -0.212 18.444 19.000 -0.573 0.000 0.979 454 A HN 0.247 nan 8.150 nan 0.000 0.508 455 A N 3.231 126.285 122.820 0.390 0.000 2.371 455 A HA 0.644 4.927 4.320 -0.062 0.000 0.311 455 A C -0.400 177.443 177.584 0.432 0.000 1.068 455 A CA -0.573 51.700 52.037 0.393 0.000 0.744 455 A CB 0.925 20.145 19.000 0.366 0.000 1.239 455 A HN 0.829 nan 8.150 nan 0.000 0.435 456 L N 3.722 125.124 121.223 0.297 0.000 2.313 456 L HA 0.177 4.480 4.340 -0.062 0.000 0.282 456 L C 0.638 177.665 176.870 0.261 0.000 1.092 456 L CA -0.558 54.453 54.840 0.284 0.000 0.831 456 L CB 0.517 42.718 42.059 0.237 0.000 1.159 456 L HN 0.822 nan 8.230 nan 0.000 0.442 457 H N 6.466 125.643 119.070 0.177 0.000 3.115 457 H HA -0.040 4.479 4.556 -0.062 0.000 0.324 457 H C -1.731 173.660 175.328 0.106 0.000 1.007 457 H CA -0.757 55.368 56.048 0.129 0.000 1.385 457 H CB 1.352 31.175 29.762 0.103 0.000 1.351 457 H HN 0.402 nan 8.280 nan 0.000 0.592 458 P HA -0.211 nan 4.420 nan 0.000 0.216 458 P C 1.831 179.239 177.300 0.180 0.000 1.153 458 P CA 0.802 63.928 63.100 0.043 0.000 0.858 458 P CB 0.177 31.829 31.700 -0.081 0.000 0.789 459 L N -0.805 120.650 121.223 0.386 0.000 1.994 459 L HA -0.135 4.168 4.340 -0.062 0.000 0.208 459 L C 2.313 179.254 176.870 0.118 0.000 1.071 459 L CA 1.771 56.740 54.840 0.214 0.000 0.745 459 L CB -1.525 40.631 42.059 0.161 0.000 0.892 459 L HN -0.135 nan 8.230 nan 0.000 0.431 460 L N -0.971 120.348 121.223 0.160 0.000 2.012 460 L HA -0.289 4.015 4.340 -0.062 0.000 0.210 460 L C 2.678 179.628 176.870 0.134 0.000 1.073 460 L CA 1.827 56.725 54.840 0.096 0.000 0.748 460 L CB -0.752 41.438 42.059 0.218 0.000 0.891 460 L HN 0.433 nan 8.230 nan 0.000 0.431 461 Q N 0.127 120.061 119.800 0.224 0.000 2.077 461 Q HA -0.259 4.044 4.340 -0.062 0.000 0.206 461 Q C 2.114 178.182 176.000 0.113 0.000 0.989 461 Q CA 1.969 57.893 55.803 0.203 0.000 0.853 461 Q CB 0.016 28.846 28.738 0.153 0.000 0.907 461 Q HN 0.492 nan 8.270 nan 0.000 0.418 462 E N -0.181 120.058 120.200 0.065 0.000 2.130 462 E HA -0.225 4.088 4.350 -0.062 0.000 0.196 462 E C 1.940 178.520 176.600 -0.033 0.000 0.998 462 E CA 1.351 57.760 56.400 0.015 0.000 0.806 462 E CB -0.165 29.540 29.700 0.008 0.000 0.738 462 E HN 0.469 nan 8.360 nan 0.000 0.459 463 I N -0.287 120.242 120.570 -0.069 0.000 2.277 463 I HA -0.222 3.911 4.170 -0.062 0.000 0.243 463 I C 2.063 178.078 176.117 -0.170 0.000 1.094 463 I CA 0.988 62.188 61.300 -0.167 0.000 1.393 463 I CB -0.272 37.604 38.000 -0.207 0.000 1.078 463 I HN 0.060 nan 8.210 nan 0.000 0.417 464 Y N 0.656 120.938 120.300 -0.031 0.000 2.224 464 Y HA -0.120 4.394 4.550 -0.060 0.000 0.289 464 Y C 1.619 177.474 175.900 -0.076 0.000 1.146 464 Y CA 0.350 58.413 58.100 -0.061 0.000 1.182 464 Y CB -0.102 38.336 38.460 -0.037 0.000 0.983 464 Y HN 0.011 nan 8.280 nan 0.000 0.524 465 R N 2.014 122.576 120.500 0.103 0.000 2.473 465 R HA -0.116 4.187 4.340 -0.062 0.000 0.315 465 R C -0.689 175.607 176.300 -0.007 0.000 0.972 465 R CA 0.593 56.721 56.100 0.046 0.000 1.047 465 R CB -0.252 30.070 30.300 0.037 0.000 0.932 465 R HN 0.361 nan 8.270 nan 0.000 0.411 466 D N 2.717 123.119 120.400 0.004 0.000 2.907 466 D HA -0.261 4.342 4.640 -0.062 0.000 0.226 466 D C 0.485 176.762 176.300 -0.038 0.000 1.141 466 D CA 1.327 55.325 54.000 -0.003 0.000 0.779 466 D CB -0.872 39.928 40.800 -0.001 0.000 1.095 466 D HN 0.647 nan 8.370 nan 0.000 0.430 467 M N -1.296 118.257 119.600 -0.079 0.000 2.206 467 M HA 0.025 4.468 4.480 -0.062 0.000 0.249 467 M C 0.432 176.614 176.300 -0.196 0.000 1.125 467 M CA 1.391 56.538 55.300 -0.255 0.000 1.166 467 M CB 0.366 32.775 32.600 -0.317 0.000 1.266 467 M HN 0.093 nan 8.290 nan 0.000 0.445 468 Y N 0.000 120.380 120.300 0.133 0.000 2.660 468 Y HA 0.000 4.513 4.550 -0.062 0.000 0.201 468 Y CA 0.000 58.175 58.100 0.124 0.000 1.940 468 Y CB 0.000 38.535 38.460 0.125 0.000 1.050 468 Y HN 0.000 nan 8.280 nan 0.000 0.758