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 1dbh_1_A DATA FIRST_RESID 198 DATA SEQUENCE EQTYYDLVKA FXAEIRQYIR ELNLIIKVFR EPFVSNSKLF SANDVENIFS DATA SEQUENCE RIVDIHELSV KLLGHIEDTV EXTDEGSPHP LVGSCFEDLA EELAFDPYES DATA SEQUENCE YARDILRPGF HDRFLSQLSK PGAALYLQSI GEGFKEAVQY VLPRLLLAPV DATA SEQUENCE YHCLHYFELL KQLEEKSEDQ EDKECLKQAI TALLNVQSGX EKICSKSLAK DATA SEQUENCE RRLSESAXXX XXXXXXXXXX AIKKXNEIQK NIDGWEGKDI GQCCNEFIXE DATA SEQUENCE GTLTRVGAKH ERHIFLFDGL XICCKSNHGQ PRLPGASNAE YRLKEKFFXR DATA SEQUENCE KVQINDKDDT NEYKHAFEII LKDENSVIFS AKSAEEKNNW XAALISLQYR DATA SEQUENCE STL 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 198 E HA 0.000 nan 4.350 nan 0.000 0.291 198 E C 0.000 176.616 176.600 0.027 0.000 1.382 198 E CA 0.000 56.412 56.400 0.020 0.000 0.976 198 E CB 0.000 29.709 29.700 0.015 0.000 0.812 199 Q N 1.954 121.768 119.800 0.023 0.000 2.243 199 Q HA 0.296 4.639 4.340 0.005 0.000 0.252 199 Q C 0.141 176.168 176.000 0.046 0.000 0.909 199 Q CA -0.110 55.710 55.803 0.028 0.000 0.922 199 Q CB 1.592 30.336 28.738 0.010 0.000 1.215 199 Q HN 0.055 nan 8.270 nan 0.000 0.427 200 T N -1.808 112.791 114.554 0.076 0.000 2.816 200 T HA 0.046 4.399 4.350 0.005 0.000 0.282 200 T C 0.783 175.562 174.700 0.131 0.000 0.993 200 T CA -0.475 61.700 62.100 0.124 0.000 0.994 200 T CB 0.402 69.376 68.868 0.176 0.000 1.025 200 T HN 0.631 nan 8.240 nan 0.000 0.529 201 Y N 0.509 120.805 120.300 -0.007 0.000 2.165 201 Y HA -0.202 4.350 4.550 0.003 0.000 0.286 201 Y C 2.259 178.128 175.900 -0.051 0.000 1.155 201 Y CA 1.846 59.867 58.100 -0.130 0.000 1.164 201 Y CB -0.584 37.618 38.460 -0.431 0.000 0.978 201 Y HN 0.802 nan 8.280 nan 0.000 0.513 202 Y N 1.255 121.654 120.300 0.166 0.000 2.242 202 Y HA -0.207 4.344 4.550 0.003 0.000 0.291 202 Y C 2.111 178.053 175.900 0.070 0.000 1.137 202 Y CA 1.879 60.065 58.100 0.144 0.000 1.181 202 Y CB -0.614 37.948 38.460 0.169 0.000 0.989 202 Y HN 0.218 nan 8.280 nan 0.000 0.527 203 D N -0.006 120.406 120.400 0.021 0.000 2.117 203 D HA -0.191 4.451 4.640 0.005 0.000 0.197 203 D C 2.374 178.616 176.300 -0.098 0.000 0.987 203 D CA 1.506 55.460 54.000 -0.076 0.000 0.829 203 D CB -0.439 40.362 40.800 0.001 0.000 0.961 203 D HN 0.377 nan 8.370 nan 0.000 0.460 204 L N 0.598 121.769 121.223 -0.086 0.000 2.046 204 L HA -0.152 4.191 4.340 0.005 0.000 0.208 204 L C 2.604 179.430 176.870 -0.073 0.000 1.077 204 L CA 0.662 55.445 54.840 -0.095 0.000 0.747 204 L CB -0.427 41.520 42.059 -0.185 0.000 0.896 204 L HN -0.058 nan 8.230 nan 0.000 0.432 205 V N -0.075 119.757 119.914 -0.136 0.000 2.358 205 V HA -0.256 3.867 4.120 0.005 0.000 0.246 205 V C 2.506 178.597 176.094 -0.004 0.000 1.047 205 V CA 1.627 63.909 62.300 -0.031 0.000 1.035 205 V CB -0.548 31.277 31.823 0.004 0.000 0.658 205 V HN 0.441 nan 8.190 nan 0.000 0.452 206 K N 0.591 120.877 120.400 -0.190 0.000 2.026 206 K HA -0.108 4.215 4.320 0.005 0.000 0.208 206 K C 2.359 178.926 176.600 -0.055 0.000 1.048 206 K CA 1.525 57.700 56.287 -0.186 0.000 0.929 206 K CB -0.493 31.813 32.500 -0.323 0.000 0.713 206 K HN 0.455 nan 8.250 nan 0.000 0.439 207 A N 1.952 124.756 122.820 -0.026 0.000 1.877 207 A HA -0.141 4.182 4.320 0.005 0.000 0.216 207 A C 1.254 178.888 177.584 0.083 0.000 1.186 207 A CA 0.755 52.803 52.037 0.019 0.000 0.620 207 A CB -0.616 18.400 19.000 0.027 0.000 0.822 207 A HN 0.268 nan 8.150 nan 0.000 0.443 211 E N 0.300 120.440 120.200 -0.101 0.000 2.051 211 E HA -0.087 4.265 4.350 0.005 0.000 0.192 211 E C 1.747 178.302 176.600 -0.074 0.000 0.991 211 E CA 1.496 57.849 56.400 -0.079 0.000 0.799 211 E CB -0.082 29.582 29.700 -0.060 0.000 0.748 211 E HN 0.668 nan 8.360 nan 0.000 0.449 212 I N 0.886 121.316 120.570 -0.232 0.000 2.614 212 I HA -0.217 3.956 4.170 0.005 0.000 0.258 212 I C 2.170 178.264 176.117 -0.038 0.000 1.189 212 I CA 0.816 62.041 61.300 -0.124 0.000 1.462 212 I CB 0.097 37.909 38.000 -0.312 0.000 1.092 212 I HN 0.005 nan 8.210 nan 0.000 0.442 213 R N -0.238 120.223 120.500 -0.065 0.000 2.090 213 R HA -0.130 4.212 4.340 0.005 0.000 0.228 213 R C 2.285 178.577 176.300 -0.014 0.000 1.110 213 R CA 0.823 56.900 56.100 -0.038 0.000 0.973 213 R CB -0.225 30.053 30.300 -0.037 0.000 0.869 213 R HN 0.345 nan 8.270 nan 0.000 0.440 214 Q N -0.105 119.697 119.800 0.003 0.000 2.049 214 Q HA -0.173 4.169 4.340 0.005 0.000 0.198 214 Q C 1.787 177.817 176.000 0.050 0.000 0.971 214 Q CA 1.534 57.349 55.803 0.021 0.000 0.833 214 Q CB -0.268 28.482 28.738 0.020 0.000 0.896 214 Q HN 0.345 nan 8.270 nan 0.000 0.434 215 Y N 0.951 121.194 120.300 -0.095 0.000 2.128 215 Y HA -0.201 4.352 4.550 0.005 0.000 0.284 215 Y C 2.110 177.939 175.900 -0.119 0.000 1.154 215 Y CA 1.567 59.583 58.100 -0.139 0.000 1.149 215 Y CB -0.512 37.764 38.460 -0.307 0.000 0.976 215 Y HN 0.064 nan 8.280 nan 0.000 0.505 216 I N 0.146 120.610 120.570 -0.178 0.000 2.264 216 I HA -0.339 3.834 4.170 0.005 0.000 0.248 216 I C 2.777 178.823 176.117 -0.118 0.000 1.111 216 I CA 1.755 62.916 61.300 -0.232 0.000 1.382 216 I CB -0.445 37.470 38.000 -0.143 0.000 1.060 216 I HN 0.215 nan 8.210 nan 0.000 0.418 217 R N 1.218 121.681 120.500 -0.063 0.000 2.096 217 R HA -0.193 4.150 4.340 0.005 0.000 0.235 217 R C 2.024 178.311 176.300 -0.023 0.000 1.127 217 R CA 1.632 57.719 56.100 -0.021 0.000 0.968 217 R CB -0.099 30.200 30.300 -0.002 0.000 0.861 217 R HN 0.406 nan 8.270 nan 0.000 0.440 218 E N 0.470 120.643 120.200 -0.045 0.000 2.106 218 E HA -0.171 4.182 4.350 0.005 0.000 0.192 218 E C 2.103 178.663 176.600 -0.067 0.000 0.984 218 E CA 1.277 57.663 56.400 -0.024 0.000 0.806 218 E CB -0.058 29.644 29.700 0.004 0.000 0.750 218 E HN 0.367 nan 8.360 nan 0.000 0.458 219 L N 1.216 122.319 121.223 -0.200 0.000 2.046 219 L HA -0.186 4.156 4.340 0.005 0.000 0.208 219 L C 2.174 178.995 176.870 -0.083 0.000 1.077 219 L CA 0.712 55.441 54.840 -0.184 0.000 0.747 219 L CB -0.508 41.379 42.059 -0.287 0.000 0.896 219 L HN 0.154 nan 8.230 nan 0.000 0.432 220 N N 0.280 118.950 118.700 -0.050 0.000 2.120 220 N HA -0.193 4.550 4.740 0.005 0.000 0.188 220 N C 1.845 177.340 175.510 -0.026 0.000 1.024 220 N CA 1.218 54.222 53.050 -0.077 0.000 0.852 220 N CB -0.318 38.153 38.487 -0.027 0.000 1.003 220 N HN 0.163 nan 8.380 nan 0.000 0.424 221 L N 1.598 122.844 121.223 0.039 0.000 2.012 221 L HA -0.053 4.290 4.340 0.005 0.000 0.210 221 L C 2.091 179.115 176.870 0.256 0.000 1.073 221 L CA 1.301 56.217 54.840 0.126 0.000 0.748 221 L CB -0.596 41.572 42.059 0.180 0.000 0.891 221 L HN 0.106 nan 8.230 nan 0.000 0.431 222 I N -0.931 119.785 120.570 0.245 0.000 2.163 222 I HA -0.348 3.825 4.170 0.005 0.000 0.243 222 I C 2.366 178.602 176.117 0.197 0.000 1.085 222 I CA 1.726 63.218 61.300 0.320 0.000 1.347 222 I CB -0.249 37.852 38.000 0.169 0.000 1.044 222 I HN 0.275 nan 8.210 nan 0.000 0.408 223 I N 0.376 120.955 120.570 0.014 0.000 2.193 223 I HA -0.239 3.934 4.170 0.005 0.000 0.240 223 I C 2.440 178.497 176.117 -0.100 0.000 1.084 223 I CA 1.407 62.639 61.300 -0.113 0.000 1.365 223 I CB -0.307 37.566 38.000 -0.212 0.000 1.064 223 I HN 0.112 nan 8.210 nan 0.000 0.410 224 K N 0.135 120.488 120.400 -0.078 0.000 2.116 224 K HA -0.021 4.302 4.320 0.005 0.000 0.203 224 K C 1.974 178.533 176.600 -0.069 0.000 1.052 224 K CA 0.974 57.212 56.287 -0.081 0.000 0.952 224 K CB 0.115 32.564 32.500 -0.084 0.000 0.729 224 K HN 0.153 nan 8.250 nan 0.000 0.446 225 V N 0.099 119.987 119.914 -0.043 0.000 2.436 225 V HA -0.075 4.048 4.120 0.005 0.000 0.240 225 V C 1.733 177.797 176.094 -0.050 0.000 1.040 225 V CA 1.314 63.529 62.300 -0.141 0.000 1.052 225 V CB -0.318 31.342 31.823 -0.271 0.000 0.707 225 V HN 0.092 nan 8.190 nan 0.000 0.469 226 F N 0.224 120.347 119.950 0.289 0.000 2.262 226 F HA 0.127 4.657 4.527 0.004 0.000 0.292 226 F C 2.542 178.633 175.800 0.485 0.000 1.081 226 F CA 1.352 59.652 58.000 0.500 0.000 1.355 226 F CB -0.282 38.977 39.000 0.433 0.000 1.069 226 F HN -0.093 nan 8.300 nan 0.000 0.506 227 R N 0.507 121.094 120.500 0.144 0.000 2.080 227 R HA -0.115 4.228 4.340 0.005 0.000 0.222 227 R C 2.130 178.374 176.300 -0.093 0.000 1.107 227 R CA 1.131 56.927 56.100 -0.507 0.000 0.980 227 R CB -0.179 29.420 30.300 -1.169 0.000 0.879 227 R HN 0.076 nan 8.270 nan 0.000 0.439 228 E N 0.728 120.901 120.200 -0.046 0.000 2.097 228 E HA -0.135 4.218 4.350 0.005 0.000 0.196 228 E C -1.023 175.607 176.600 0.051 0.000 1.000 228 E CA 1.714 58.099 56.400 -0.026 0.000 0.804 228 E CB -0.803 28.861 29.700 -0.060 0.000 0.740 228 E HN 0.349 nan 8.360 nan 0.000 0.454 229 P HA -0.084 nan 4.420 nan 0.000 0.220 229 P C 0.724 178.150 177.300 0.209 0.000 1.148 229 P CA 1.082 64.234 63.100 0.086 0.000 0.803 229 P CB -0.079 31.553 31.700 -0.114 0.000 0.782 230 F N -1.281 118.728 119.950 0.098 0.000 2.187 230 F HA -0.102 4.428 4.527 0.005 0.000 0.295 230 F C 2.299 178.123 175.800 0.040 0.000 1.091 230 F CA 0.931 58.895 58.000 -0.060 0.000 1.308 230 F CB -1.412 37.420 39.000 -0.280 0.000 1.030 230 F HN -0.300 nan 8.300 nan 0.000 0.487 231 V N -0.937 119.094 119.914 0.195 0.000 2.407 231 V HA -0.267 3.855 4.120 0.005 0.000 0.248 231 V C 2.276 178.431 176.094 0.101 0.000 1.055 231 V CA 2.127 64.492 62.300 0.108 0.000 1.049 231 V CB -0.883 30.954 31.823 0.023 0.000 0.662 231 V HN 0.279 nan 8.190 nan 0.000 0.455 232 S N -0.084 115.677 115.700 0.101 0.000 2.399 232 S HA -0.100 4.373 4.470 0.005 0.000 0.231 232 S C 1.374 176.012 174.600 0.064 0.000 1.022 232 S CA 0.799 59.046 58.200 0.079 0.000 0.983 232 S CB -0.341 62.912 63.200 0.088 0.000 0.803 232 S HN 0.583 nan 8.310 nan 0.000 0.480 233 N N 1.460 120.201 118.700 0.069 0.000 3.083 233 N HA 0.232 4.975 4.740 0.005 0.000 0.260 233 N C 0.720 176.243 175.510 0.022 0.000 1.163 233 N CA -0.007 52.992 53.050 -0.084 0.000 1.060 233 N CB 0.461 38.653 38.487 -0.492 0.000 1.345 233 N HN 0.075 nan 8.380 nan 0.000 0.515 234 S N 2.131 117.842 115.700 0.019 0.000 2.400 234 S HA -0.087 4.386 4.470 0.005 0.000 0.232 234 S C 1.580 176.174 174.600 -0.011 0.000 1.025 234 S CA 1.302 59.523 58.200 0.035 0.000 0.993 234 S CB 0.186 63.397 63.200 0.018 0.000 0.808 234 S HN 0.558 nan 8.310 nan 0.000 0.478 235 K N 0.282 120.639 120.400 -0.072 0.000 2.097 235 K HA 0.041 4.364 4.320 0.005 0.000 0.205 235 K C 2.055 178.548 176.600 -0.178 0.000 1.050 235 K CA 1.086 57.309 56.287 -0.108 0.000 0.938 235 K CB -0.216 32.213 32.500 -0.118 0.000 0.718 235 K HN 0.362 nan 8.250 nan 0.000 0.442 236 L N -0.285 120.766 121.223 -0.286 0.000 2.162 236 L HA 0.061 4.404 4.340 0.005 0.000 0.205 236 L C -0.007 176.449 176.870 -0.690 0.000 1.086 236 L CA 0.512 55.011 54.840 -0.568 0.000 0.778 236 L CB 0.367 41.900 42.059 -0.878 0.000 0.928 236 L HN -0.008 nan 8.230 nan 0.000 0.446 237 F N -0.918 119.030 119.950 -0.004 0.000 2.518 237 F HA 0.277 4.807 4.527 0.005 0.000 0.323 237 F C 0.676 176.513 175.800 0.061 0.000 1.129 237 F CA -1.027 57.019 58.000 0.077 0.000 0.920 237 F CB 1.362 40.489 39.000 0.211 0.000 1.160 237 F HN -0.181 nan 8.300 nan 0.000 0.440 238 S N 1.474 117.299 115.700 0.209 0.000 2.641 238 S HA 0.564 5.037 4.470 0.005 0.000 0.261 238 S C 1.272 175.964 174.600 0.153 0.000 1.257 238 S CA -0.229 58.051 58.200 0.133 0.000 0.983 238 S CB 1.206 64.457 63.200 0.084 0.000 0.990 238 S HN 0.796 nan 8.310 nan 0.000 0.572 239 A N 1.027 123.910 122.820 0.104 0.000 1.908 239 A HA -0.150 4.173 4.320 0.005 0.000 0.218 239 A C 2.072 179.715 177.584 0.099 0.000 1.181 239 A CA 1.802 53.894 52.037 0.093 0.000 0.627 239 A CB -1.554 17.484 19.000 0.064 0.000 0.818 239 A HN 0.930 nan 8.150 nan 0.000 0.445 240 N N -0.217 118.536 118.700 0.089 0.000 2.120 240 N HA -0.158 4.585 4.740 0.005 0.000 0.188 240 N C 1.071 176.642 175.510 0.102 0.000 1.024 240 N CA 1.179 54.278 53.050 0.082 0.000 0.852 240 N CB -0.230 38.294 38.487 0.063 0.000 1.003 240 N HN 0.455 nan 8.380 nan 0.000 0.424 241 D N 0.794 121.279 120.400 0.141 0.000 2.104 241 D HA -0.126 4.517 4.640 0.005 0.000 0.194 241 D C 2.146 178.538 176.300 0.153 0.000 0.994 241 D CA 0.906 55.016 54.000 0.184 0.000 0.830 241 D CB -0.428 40.583 40.800 0.351 0.000 0.959 241 D HN 0.067 nan 8.370 nan 0.000 0.452 242 V N 1.087 121.106 119.914 0.175 0.000 2.261 242 V HA -0.246 3.877 4.120 0.005 0.000 0.246 242 V C 2.508 178.723 176.094 0.201 0.000 1.047 242 V CA 1.869 64.276 62.300 0.179 0.000 1.015 242 V CB -0.560 31.350 31.823 0.144 0.000 0.642 242 V HN 0.096 nan 8.190 nan 0.000 0.446 243 E N 1.291 121.574 120.200 0.138 0.000 2.070 243 E HA -0.262 4.091 4.350 0.005 0.000 0.197 243 E C 1.849 178.505 176.600 0.093 0.000 1.004 243 E CA 2.239 58.707 56.400 0.113 0.000 0.805 243 E CB -0.611 29.138 29.700 0.082 0.000 0.744 243 E HN 0.738 nan 8.360 nan 0.000 0.451 244 N N -0.855 117.887 118.700 0.069 0.000 2.520 244 N HA -0.054 4.689 4.740 0.005 0.000 0.185 244 N C 1.383 176.905 175.510 0.020 0.000 1.068 244 N CA 0.769 53.843 53.050 0.041 0.000 0.911 244 N CB 0.094 38.591 38.487 0.018 0.000 0.961 244 N HN 0.279 nan 8.380 nan 0.000 0.446 245 I N -1.293 119.255 120.570 -0.036 0.000 3.194 245 I HA 0.007 4.179 4.170 0.005 0.000 0.271 245 I C 0.576 176.507 176.117 -0.309 0.000 1.150 245 I CA 0.513 61.671 61.300 -0.238 0.000 1.440 245 I CB 0.223 37.873 38.000 -0.583 0.000 1.276 245 I HN -0.019 nan 8.210 nan 0.000 0.457 246 F N 0.229 120.163 119.950 -0.026 0.000 2.721 246 F HA 0.260 4.790 4.527 0.004 0.000 0.301 246 F C 1.662 177.495 175.800 0.055 0.000 1.096 246 F CA 0.220 58.222 58.000 0.003 0.000 1.308 246 F CB -0.114 38.874 39.000 -0.020 0.000 1.086 246 F HN -0.021 nan 8.300 nan 0.000 0.587 247 S N 0.869 116.660 115.700 0.153 0.000 3.711 247 S HA -0.318 4.155 4.470 0.005 0.000 0.625 247 S C 1.444 176.164 174.600 0.200 0.000 2.458 247 S CA 1.300 59.562 58.200 0.103 0.000 4.059 247 S CB -0.515 62.613 63.200 -0.120 0.000 0.257 247 S HN 0.345 nan 8.310 nan 0.000 0.974 248 R N 1.117 121.780 120.500 0.272 0.000 2.340 248 R HA 0.175 4.518 4.340 0.005 0.000 0.215 248 R C 1.725 178.085 176.300 0.100 0.000 1.017 248 R CA 0.593 56.795 56.100 0.171 0.000 1.111 248 R CB -1.529 28.846 30.300 0.124 0.000 1.049 248 R HN 0.594 nan 8.270 nan 0.000 0.490 249 I N 0.476 121.155 120.570 0.183 0.000 2.185 249 I HA -0.326 3.846 4.170 0.005 0.000 0.246 249 I C 1.858 177.944 176.117 -0.051 0.000 1.088 249 I CA 1.448 62.762 61.300 0.023 0.000 1.347 249 I CB -0.002 38.087 38.000 0.149 0.000 1.041 249 I HN -0.085 nan 8.210 nan 0.000 0.415 250 V N 0.589 120.488 119.914 -0.023 0.000 2.307 250 V HA -0.279 3.844 4.120 0.005 0.000 0.245 250 V C 2.192 178.273 176.094 -0.021 0.000 1.045 250 V CA 2.160 64.438 62.300 -0.037 0.000 1.024 250 V CB -0.934 30.864 31.823 -0.041 0.000 0.651 250 V HN 0.407 nan 8.190 nan 0.000 0.449 251 D N 0.134 120.508 120.400 -0.042 0.000 2.117 251 D HA -0.129 4.514 4.640 0.005 0.000 0.197 251 D C 2.095 178.320 176.300 -0.124 0.000 0.987 251 D CA 1.374 55.334 54.000 -0.065 0.000 0.829 251 D CB -0.188 40.575 40.800 -0.062 0.000 0.961 251 D HN 0.396 nan 8.370 nan 0.000 0.460 252 I N 0.734 121.182 120.570 -0.204 0.000 2.286 252 I HA -0.262 3.910 4.170 0.005 0.000 0.248 252 I C 2.501 178.510 176.117 -0.181 0.000 1.115 252 I CA 1.004 62.110 61.300 -0.323 0.000 1.392 252 I CB -0.327 37.338 38.000 -0.559 0.000 1.065 252 I HN 0.166 nan 8.210 nan 0.000 0.418 253 H N 1.361 120.298 119.070 -0.222 0.000 2.357 253 H HA -0.137 4.422 4.556 0.005 0.000 0.301 253 H C 1.929 177.173 175.328 -0.141 0.000 1.082 253 H CA 1.577 57.505 56.048 -0.201 0.000 1.342 253 H CB 0.182 29.834 29.762 -0.183 0.000 1.389 253 H HN 0.395 nan 8.280 nan 0.000 0.511 254 E N 0.663 120.817 120.200 -0.077 0.000 2.072 254 E HA -0.133 4.219 4.350 0.005 0.000 0.191 254 E C 2.555 179.053 176.600 -0.170 0.000 0.985 254 E CA 0.549 56.882 56.400 -0.112 0.000 0.801 254 E CB 0.012 29.692 29.700 -0.034 0.000 0.750 254 E HN 0.417 nan 8.360 nan 0.000 0.452 255 L N 0.855 121.985 121.223 -0.154 0.000 2.046 255 L HA -0.191 4.152 4.340 0.005 0.000 0.208 255 L C 2.308 179.103 176.870 -0.125 0.000 1.077 255 L CA 1.266 56.008 54.840 -0.163 0.000 0.747 255 L CB -0.176 41.773 42.059 -0.183 0.000 0.896 255 L HN 0.086 nan 8.230 nan 0.000 0.432 256 S N -0.667 114.983 115.700 -0.083 0.000 2.368 256 S HA -0.164 4.309 4.470 0.005 0.000 0.225 256 S C 1.879 176.403 174.600 -0.127 0.000 1.030 256 S CA 1.344 59.539 58.200 -0.009 0.000 0.999 256 S CB -0.281 62.916 63.200 -0.005 0.000 0.844 256 S HN 0.318 nan 8.310 nan 0.000 0.459 257 V N 1.797 121.546 119.914 -0.274 0.000 2.427 257 V HA -0.146 3.977 4.120 0.005 0.000 0.248 257 V C 2.410 178.375 176.094 -0.214 0.000 1.051 257 V CA 1.512 63.658 62.300 -0.258 0.000 1.048 257 V CB -0.459 31.168 31.823 -0.327 0.000 0.666 257 V HN 0.392 nan 8.190 nan 0.000 0.456 258 K N -0.468 119.787 120.400 -0.242 0.000 2.026 258 K HA -0.127 4.196 4.320 0.005 0.000 0.208 258 K C 2.208 178.541 176.600 -0.446 0.000 1.048 258 K CA 1.378 57.450 56.287 -0.359 0.000 0.929 258 K CB -0.254 32.059 32.500 -0.312 0.000 0.713 258 K HN 0.341 nan 8.250 nan 0.000 0.439 259 L N 1.293 122.370 121.223 -0.243 0.000 1.989 259 L HA -0.220 4.123 4.340 0.005 0.000 0.211 259 L C 2.391 179.212 176.870 -0.083 0.000 1.071 259 L CA 1.200 55.949 54.840 -0.151 0.000 0.749 259 L CB -0.261 41.791 42.059 -0.010 0.000 0.890 259 L HN 0.326 nan 8.230 nan 0.000 0.431 260 L N -0.597 120.600 121.223 -0.043 0.000 2.046 260 L HA -0.163 4.180 4.340 0.005 0.000 0.208 260 L C 2.398 179.260 176.870 -0.014 0.000 1.077 260 L CA 1.668 56.505 54.840 -0.005 0.000 0.747 260 L CB -0.810 41.230 42.059 -0.031 0.000 0.896 260 L HN 0.372 nan 8.230 nan 0.000 0.432 261 G N -1.366 107.387 108.800 -0.077 0.000 2.446 261 G HA2 -0.299 3.664 3.960 0.005 0.000 0.217 261 G HA3 -0.299 3.664 3.960 0.005 0.000 0.217 261 G C 1.213 176.154 174.900 0.068 0.000 1.168 261 G CA 1.040 46.116 45.100 -0.039 0.000 0.771 261 G HN 0.547 nan 8.290 nan 0.000 0.551 262 H N 0.013 119.077 119.070 -0.011 0.000 2.321 262 H HA 0.032 4.591 4.556 0.004 0.000 0.300 262 H C 2.678 178.014 175.328 0.013 0.000 1.087 262 H CA 0.846 56.890 56.048 -0.007 0.000 1.319 262 H CB 0.016 29.759 29.762 -0.032 0.000 1.379 262 H HN 0.281 nan 8.280 nan 0.000 0.501 263 I N 1.048 121.705 120.570 0.145 0.000 2.264 263 I HA -0.243 3.930 4.170 0.005 0.000 0.248 263 I C 2.076 178.271 176.117 0.129 0.000 1.111 263 I CA 1.311 62.688 61.300 0.129 0.000 1.382 263 I CB -0.232 37.852 38.000 0.140 0.000 1.060 263 I HN 0.380 nan 8.210 nan 0.000 0.418 264 E N 0.757 121.020 120.200 0.104 0.000 2.072 264 E HA -0.204 4.149 4.350 0.005 0.000 0.191 264 E C 1.709 178.364 176.600 0.091 0.000 0.985 264 E CA 1.275 57.729 56.400 0.091 0.000 0.801 264 E CB -0.083 29.655 29.700 0.062 0.000 0.750 264 E HN 0.497 nan 8.360 nan 0.000 0.452 265 D N 0.428 120.883 120.400 0.091 0.000 2.097 265 D HA -0.122 4.521 4.640 0.005 0.000 0.195 265 D C 2.027 178.374 176.300 0.077 0.000 0.989 265 D CA 1.341 55.387 54.000 0.077 0.000 0.827 265 D CB -0.660 40.185 40.800 0.076 0.000 0.966 265 D HN 0.079 nan 8.370 nan 0.000 0.456 266 T N 1.314 115.921 114.554 0.089 0.000 2.624 266 T HA -0.147 4.205 4.350 0.005 0.000 0.268 266 T C 2.313 177.077 174.700 0.108 0.000 1.041 266 T CA 1.349 63.505 62.100 0.092 0.000 1.159 266 T CB -0.568 68.368 68.868 0.113 0.000 0.863 266 T HN -0.028 nan 8.240 nan 0.000 0.434 267 V N 1.097 121.092 119.914 0.135 0.000 2.252 267 V HA -0.137 3.986 4.120 0.005 0.000 0.249 267 V C 1.628 177.790 176.094 0.113 0.000 1.056 267 V CA 1.455 63.849 62.300 0.157 0.000 1.022 267 V CB -0.495 31.440 31.823 0.187 0.000 0.641 267 V HN 0.538 nan 8.190 nan 0.000 0.445 271 D N 1.243 121.637 120.400 -0.009 0.000 2.383 271 D HA 0.242 4.884 4.640 0.005 0.000 0.248 271 D C 1.350 177.629 176.300 -0.035 0.000 1.170 271 D CA -0.528 53.462 54.000 -0.018 0.000 0.977 271 D CB 0.996 41.787 40.800 -0.016 0.000 1.120 271 D HN 0.577 nan 8.370 nan 0.000 0.481 272 E N 0.070 120.250 120.200 -0.035 0.000 2.401 272 E HA -0.090 4.262 4.350 0.005 0.000 0.199 272 E C 1.621 178.189 176.600 -0.054 0.000 1.023 272 E CA 0.494 56.867 56.400 -0.045 0.000 0.859 272 E CB 0.010 29.689 29.700 -0.034 0.000 0.780 272 E HN 0.520 nan 8.360 nan 0.000 0.523 273 G N 0.704 109.474 108.800 -0.050 0.000 2.534 273 G HA2 -0.120 3.843 3.960 0.005 0.000 0.217 273 G HA3 -0.120 3.843 3.960 0.005 0.000 0.217 273 G C 0.685 175.537 174.900 -0.080 0.000 1.128 273 G CA 0.040 45.107 45.100 -0.056 0.000 0.784 273 G HN 0.061 nan 8.290 nan 0.000 0.542 274 S N 0.566 116.209 115.700 -0.094 0.000 2.525 274 S HA 0.412 4.884 4.470 0.005 0.000 0.290 274 S C -1.051 173.439 174.600 -0.184 0.000 1.152 274 S CA -0.975 57.139 58.200 -0.143 0.000 1.072 274 S CB 2.368 65.493 63.200 -0.125 0.000 1.027 274 S HN 0.084 nan 8.310 nan 0.000 0.500 275 P HA -0.074 nan 4.420 nan 0.000 0.223 275 P C -0.156 177.003 177.300 -0.235 0.000 1.151 275 P CA 1.163 64.097 63.100 -0.278 0.000 0.787 275 P CB -0.069 31.412 31.700 -0.365 0.000 0.788 276 H N -3.421 115.563 119.070 -0.143 0.000 3.005 276 H HA 0.293 4.852 4.556 0.004 0.000 0.311 276 H C -3.239 172.057 175.328 -0.052 0.000 1.366 276 H CA -2.050 53.923 56.048 -0.125 0.000 1.210 276 H CB 0.268 30.017 29.762 -0.022 0.000 1.894 276 H HN -0.246 nan 8.280 nan 0.000 0.520 277 P HA 0.075 nan 4.420 nan 0.000 0.266 277 P C -0.098 177.439 177.300 0.395 0.000 1.195 277 P CA -0.175 63.090 63.100 0.275 0.000 0.768 277 P CB 1.304 33.190 31.700 0.310 0.000 0.838 278 L N 3.919 125.293 121.223 0.251 0.000 2.288 278 L HA 0.153 4.495 4.340 0.005 0.000 0.283 278 L C 1.575 178.600 176.870 0.258 0.000 1.072 278 L CA -0.588 54.396 54.840 0.241 0.000 0.862 278 L CB 0.924 43.047 42.059 0.106 0.000 1.245 278 L HN 0.239 nan 8.230 nan 0.000 0.432 279 V N -0.710 119.426 119.914 0.370 0.000 3.647 279 V HA 0.197 4.320 4.120 0.005 0.000 0.279 279 V C 1.822 178.120 176.094 0.340 0.000 1.314 279 V CA 0.923 63.412 62.300 0.315 0.000 1.125 279 V CB 0.108 32.132 31.823 0.335 0.000 0.907 279 V HN 0.752 nan 8.190 nan 0.000 0.434 280 G N 2.161 111.143 108.800 0.304 0.000 2.476 280 G HA2 -0.341 3.621 3.960 0.005 0.000 0.218 280 G HA3 -0.341 3.621 3.960 0.005 0.000 0.218 280 G C 1.788 176.815 174.900 0.211 0.000 1.164 280 G CA 1.803 47.045 45.100 0.236 0.000 0.768 280 G HN 0.835 nan 8.290 nan 0.000 0.560 281 S N -0.168 115.624 115.700 0.152 0.000 2.382 281 S HA -0.181 4.292 4.470 0.005 0.000 0.228 281 S C 2.331 176.988 174.600 0.095 0.000 1.027 281 S CA 1.446 59.708 58.200 0.102 0.000 0.991 281 S CB -0.971 62.265 63.200 0.060 0.000 0.823 281 S HN 0.393 nan 8.310 nan 0.000 0.469 282 C N 0.930 120.284 119.300 0.090 0.000 2.398 282 C HA -0.005 4.458 4.460 0.005 0.000 0.276 282 C C 2.387 177.358 174.990 -0.032 0.000 1.222 282 C CA 0.850 59.873 59.018 0.008 0.000 1.746 282 C CB -1.798 25.905 27.740 -0.062 0.000 2.039 282 C HN 0.617 nan 8.230 nan 0.000 0.470 283 F N 0.558 120.540 119.950 0.053 0.000 2.163 283 F HA -0.075 4.455 4.527 0.004 0.000 0.297 283 F C 2.576 178.413 175.800 0.063 0.000 1.094 283 F CA 1.511 59.529 58.000 0.030 0.000 1.290 283 F CB -0.646 38.281 39.000 -0.122 0.000 1.017 283 F HN 0.165 nan 8.300 nan 0.000 0.483 284 E N 0.901 121.236 120.200 0.225 0.000 2.085 284 E HA -0.218 4.135 4.350 0.005 0.000 0.194 284 E C 1.675 178.355 176.600 0.133 0.000 0.994 284 E CA 1.650 58.136 56.400 0.144 0.000 0.801 284 E CB -0.336 29.424 29.700 0.099 0.000 0.743 284 E HN 0.330 nan 8.360 nan 0.000 0.453 285 D N 0.467 120.935 120.400 0.114 0.000 2.123 285 D HA -0.165 4.478 4.640 0.005 0.000 0.196 285 D C 2.237 178.616 176.300 0.131 0.000 0.992 285 D CA 0.862 54.919 54.000 0.094 0.000 0.833 285 D CB -0.284 40.549 40.800 0.055 0.000 0.954 285 D HN 0.260 nan 8.370 nan 0.000 0.455 286 L N 0.577 121.911 121.223 0.185 0.000 2.044 286 L HA -0.076 4.266 4.340 0.005 0.000 0.205 286 L C 2.585 179.653 176.870 0.331 0.000 1.075 286 L CA 0.993 55.971 54.840 0.230 0.000 0.747 286 L CB -0.397 41.817 42.059 0.258 0.000 0.903 286 L HN -0.042 nan 8.230 nan 0.000 0.435 287 A N -0.235 122.818 122.820 0.389 0.000 1.972 287 A HA -0.259 4.064 4.320 0.005 0.000 0.219 287 A C 2.240 179.947 177.584 0.204 0.000 1.169 287 A CA 1.820 54.054 52.037 0.327 0.000 0.635 287 A CB -0.501 18.601 19.000 0.169 0.000 0.810 287 A HN 0.490 nan 8.150 nan 0.000 0.446 288 E N -0.197 120.095 120.200 0.153 0.000 2.204 288 E HA -0.155 4.198 4.350 0.005 0.000 0.194 288 E C 0.740 177.401 176.600 0.101 0.000 0.989 288 E CA 0.980 57.443 56.400 0.105 0.000 0.824 288 E CB 0.027 29.776 29.700 0.081 0.000 0.756 288 E HN 0.520 nan 8.360 nan 0.000 0.477 289 E N 0.391 120.661 120.200 0.116 0.000 2.403 289 E HA 0.056 4.409 4.350 0.005 0.000 0.188 289 E C 0.496 177.161 176.600 0.108 0.000 1.056 289 E CA -0.115 56.341 56.400 0.093 0.000 0.892 289 E CB 0.202 29.948 29.700 0.076 0.000 1.049 289 E HN 0.324 nan 8.360 nan 0.000 0.465 290 L N -0.101 121.212 121.223 0.150 0.000 3.737 290 L HA -0.321 4.022 4.340 0.005 0.000 0.418 290 L C 1.375 178.351 176.870 0.176 0.000 1.216 290 L CA 0.371 55.316 54.840 0.176 0.000 0.915 290 L CB -1.728 40.406 42.059 0.124 0.000 1.834 290 L HN 0.146 nan 8.230 nan 0.000 0.943 291 A N -0.979 121.939 122.820 0.163 0.000 2.121 291 A HA 0.000 4.323 4.320 0.005 0.000 0.218 291 A C 1.484 179.030 177.584 -0.063 0.000 1.154 291 A CA 1.406 53.444 52.037 0.002 0.000 0.679 291 A CB -0.361 18.565 19.000 -0.123 0.000 0.795 291 A HN 0.483 nan 8.150 nan 0.000 0.458 292 F N -0.124 119.961 119.950 0.225 0.000 2.765 292 F HA 0.087 4.617 4.527 0.005 0.000 0.302 292 F C 1.388 177.385 175.800 0.329 0.000 1.111 292 F CA 0.084 58.296 58.000 0.354 0.000 1.359 292 F CB -0.061 39.161 39.000 0.370 0.000 1.097 292 F HN 0.125 nan 8.300 nan 0.000 0.577 293 D N 1.187 121.786 120.400 0.333 0.000 2.133 293 D HA -0.161 4.482 4.640 0.005 0.000 0.195 293 D C -0.424 176.005 176.300 0.215 0.000 0.997 293 D CA 1.496 55.644 54.000 0.248 0.000 0.840 293 D CB -1.485 39.413 40.800 0.164 0.000 0.947 293 D HN 0.163 nan 8.370 nan 0.000 0.452 294 P HA -0.167 nan 4.420 nan 0.000 0.217 294 P C 0.913 178.275 177.300 0.105 0.000 1.148 294 P CA 1.010 64.151 63.100 0.067 0.000 0.828 294 P CB -0.084 31.585 31.700 -0.052 0.000 0.783 295 Y N -0.395 120.012 120.300 0.178 0.000 2.242 295 Y HA -0.158 4.395 4.550 0.005 0.000 0.291 295 Y C 2.576 178.597 175.900 0.202 0.000 1.137 295 Y CA 1.364 59.577 58.100 0.189 0.000 1.181 295 Y CB -0.613 37.969 38.460 0.204 0.000 0.989 295 Y HN 0.059 nan 8.280 nan 0.000 0.527 296 E N -0.398 120.007 120.200 0.340 0.000 2.047 296 E HA -0.169 4.184 4.350 0.005 0.000 0.191 296 E C 2.227 178.929 176.600 0.170 0.000 0.987 296 E CA 1.360 57.899 56.400 0.232 0.000 0.799 296 E CB -0.022 29.794 29.700 0.192 0.000 0.752 296 E HN 0.341 nan 8.360 nan 0.000 0.449 297 S N -0.034 115.761 115.700 0.158 0.000 2.368 297 S HA -0.195 4.278 4.470 0.005 0.000 0.225 297 S C 1.635 176.293 174.600 0.098 0.000 1.030 297 S CA 1.280 59.544 58.200 0.108 0.000 0.999 297 S CB -0.528 62.730 63.200 0.098 0.000 0.844 297 S HN 0.412 nan 8.310 nan 0.000 0.459 298 Y N 2.380 122.693 120.300 0.022 0.000 2.097 298 Y HA -0.208 4.345 4.550 0.005 0.000 0.282 298 Y C 2.518 178.397 175.900 -0.035 0.000 1.152 298 Y CA 1.297 59.388 58.100 -0.015 0.000 1.136 298 Y CB -0.825 37.617 38.460 -0.030 0.000 0.975 298 Y HN 0.216 nan 8.280 nan 0.000 0.498 299 A N 0.419 123.346 122.820 0.179 0.000 1.940 299 A HA -0.256 4.067 4.320 0.005 0.000 0.219 299 A C 2.348 179.886 177.584 -0.076 0.000 1.176 299 A CA 1.974 54.037 52.037 0.043 0.000 0.631 299 A CB -0.880 18.186 19.000 0.110 0.000 0.814 299 A HN 0.583 nan 8.150 nan 0.000 0.446 300 R N -0.422 120.061 120.500 -0.028 0.000 2.081 300 R HA -0.159 4.183 4.340 0.005 0.000 0.235 300 R C 1.391 177.639 176.300 -0.087 0.000 1.131 300 R CA 1.884 57.961 56.100 -0.038 0.000 0.960 300 R CB -0.289 30.014 30.300 0.005 0.000 0.856 300 R HN 0.478 nan 8.270 nan 0.000 0.436 301 D N 0.397 120.714 120.400 -0.138 0.000 2.103 301 D HA -0.120 4.522 4.640 0.005 0.000 0.199 301 D C 1.890 178.030 176.300 -0.267 0.000 0.978 301 D CA 0.994 54.905 54.000 -0.148 0.000 0.829 301 D CB -0.039 40.667 40.800 -0.157 0.000 0.981 301 D HN 0.234 nan 8.370 nan 0.000 0.464 302 I N 0.518 120.741 120.570 -0.579 0.000 2.439 302 I HA -0.091 4.082 4.170 0.005 0.000 0.251 302 I C 2.064 177.734 176.117 -0.746 0.000 1.139 302 I CA 0.692 61.385 61.300 -1.011 0.000 1.438 302 I CB -0.676 36.685 38.000 -1.065 0.000 1.085 302 I HN 0.010 nan 8.210 nan 0.000 0.427 303 L N 0.117 121.112 121.223 -0.380 0.000 2.628 303 L HA 0.148 4.490 4.340 0.005 0.000 0.229 303 L C 1.228 178.035 176.870 -0.105 0.000 1.137 303 L CA -0.125 54.579 54.840 -0.227 0.000 0.909 303 L CB -0.203 41.756 42.059 -0.168 0.000 1.137 303 L HN 0.084 nan 8.230 nan 0.000 0.470 304 R N 1.178 121.638 120.500 -0.066 0.000 2.623 304 R HA 0.001 4.344 4.340 0.005 0.000 0.271 304 R C -1.332 174.996 176.300 0.048 0.000 1.043 304 R CA -1.025 55.081 56.100 0.009 0.000 1.083 304 R CB 0.779 31.106 30.300 0.046 0.000 0.974 304 R HN -0.136 nan 8.270 nan 0.000 0.436 305 P HA -0.120 nan 4.420 nan 0.000 0.216 305 P C 0.537 177.883 177.300 0.077 0.000 1.150 305 P CA 1.512 64.640 63.100 0.047 0.000 0.843 305 P CB 0.182 31.900 31.700 0.031 0.000 0.787 306 G N -2.406 106.440 108.800 0.078 0.000 3.314 306 G HA2 -0.090 3.872 3.960 0.005 0.000 0.238 306 G HA3 -0.090 3.872 3.960 0.005 0.000 0.238 306 G C 0.907 175.861 174.900 0.090 0.000 1.184 306 G CA -0.373 44.770 45.100 0.072 0.000 0.806 306 G HN 0.113 nan 8.290 nan 0.000 0.536 307 F N 0.849 120.798 119.950 -0.000 0.000 2.043 307 F HA -0.185 4.345 4.527 0.005 0.000 0.297 307 F C 2.360 178.205 175.800 0.074 0.000 1.121 307 F CA 2.256 60.250 58.000 -0.009 0.000 1.199 307 F CB -0.348 38.603 39.000 -0.080 0.000 0.968 307 F HN 0.370 nan 8.300 nan 0.000 0.478 308 H N -0.584 118.502 119.070 0.027 0.000 2.319 308 H HA -0.178 4.381 4.556 0.005 0.000 0.299 308 H C 1.864 177.179 175.328 -0.022 0.000 1.092 308 H CA 1.567 57.612 56.048 -0.004 0.000 1.302 308 H CB -0.183 29.635 29.762 0.094 0.000 1.373 308 H HN 0.258 nan 8.280 nan 0.000 0.497 309 D N 0.293 120.677 120.400 -0.026 0.000 2.106 309 D HA -0.160 4.483 4.640 0.005 0.000 0.191 309 D C 2.377 178.596 176.300 -0.135 0.000 0.997 309 D CA 0.763 54.704 54.000 -0.099 0.000 0.834 309 D CB -0.269 40.512 40.800 -0.033 0.000 0.956 309 D HN 0.241 nan 8.370 nan 0.000 0.448 310 R N -0.341 120.081 120.500 -0.130 0.000 2.120 310 R HA -0.111 4.232 4.340 0.005 0.000 0.234 310 R C 2.254 178.444 176.300 -0.184 0.000 1.123 310 R CA 0.385 56.399 56.100 -0.143 0.000 0.975 310 R CB -0.658 29.558 30.300 -0.139 0.000 0.866 310 R HN 0.248 nan 8.270 nan 0.000 0.446 311 F N 1.478 121.152 119.950 -0.461 0.000 2.075 311 F HA -0.168 4.363 4.527 0.005 0.000 0.297 311 F C 2.033 177.659 175.800 -0.289 0.000 1.113 311 F CA 1.373 59.088 58.000 -0.474 0.000 1.218 311 F CB -0.521 38.112 39.000 -0.611 0.000 0.984 311 F HN -0.105 nan 8.300 nan 0.000 0.472 312 L N -0.497 120.468 121.223 -0.429 0.000 2.046 312 L HA -0.243 4.099 4.340 0.005 0.000 0.208 312 L C 2.510 179.206 176.870 -0.290 0.000 1.077 312 L CA 1.536 56.109 54.840 -0.445 0.000 0.747 312 L CB -1.107 40.734 42.059 -0.365 0.000 0.896 312 L HN 0.090 nan 8.230 nan 0.000 0.432 313 S N -0.668 114.911 115.700 -0.201 0.000 2.400 313 S HA -0.267 4.206 4.470 0.005 0.000 0.232 313 S C 1.912 176.457 174.600 -0.092 0.000 1.025 313 S CA 1.308 59.435 58.200 -0.122 0.000 0.993 313 S CB -0.230 62.917 63.200 -0.088 0.000 0.808 313 S HN 0.348 nan 8.310 nan 0.000 0.478 314 Q N 0.508 120.247 119.800 -0.103 0.000 2.172 314 Q HA 0.105 4.448 4.340 0.005 0.000 0.200 314 Q C 1.580 177.637 176.000 0.096 0.000 0.964 314 Q CA 0.977 56.805 55.803 0.042 0.000 0.855 314 Q CB -0.224 28.553 28.738 0.065 0.000 0.918 314 Q HN 0.363 nan 8.270 nan 0.000 0.444 315 L N -0.568 120.588 121.223 -0.112 0.000 2.375 315 L HA 0.066 4.409 4.340 0.005 0.000 0.215 315 L C 1.807 178.643 176.870 -0.057 0.000 1.108 315 L CA 1.288 56.075 54.840 -0.088 0.000 0.830 315 L CB -0.244 41.629 42.059 -0.311 0.000 0.959 315 L HN 0.220 nan 8.230 nan 0.000 0.457 316 S N -1.467 114.185 115.700 -0.080 0.000 2.540 316 S HA 0.095 4.568 4.470 0.005 0.000 0.218 316 S C 0.755 175.329 174.600 -0.043 0.000 0.977 316 S CA -0.649 57.517 58.200 -0.057 0.000 0.918 316 S CB -0.326 62.832 63.200 -0.070 0.000 0.806 316 S HN 0.419 nan 8.310 nan 0.000 0.496 317 K N 1.264 121.637 120.400 -0.046 0.000 2.230 317 K HA 0.331 4.654 4.320 0.005 0.000 0.253 317 K C -2.926 173.636 176.600 -0.064 0.000 1.008 317 K CA -1.551 54.701 56.287 -0.058 0.000 0.910 317 K CB -0.983 31.472 32.500 -0.075 0.000 0.994 317 K HN -0.105 nan 8.250 nan 0.000 0.495 318 P HA -0.088 nan 4.420 nan 0.000 0.257 318 P C 0.487 177.739 177.300 -0.079 0.000 1.162 318 P CA 1.681 64.743 63.100 -0.063 0.000 0.762 318 P CB 0.206 31.868 31.700 -0.063 0.000 0.753 319 G N 3.111 111.885 108.800 -0.043 0.000 2.212 319 G HA2 -0.373 3.590 3.960 0.005 0.000 0.266 319 G HA3 -0.373 3.590 3.960 0.005 0.000 0.266 319 G C 1.184 176.089 174.900 0.008 0.000 0.978 319 G CA 0.537 45.621 45.100 -0.027 0.000 0.632 319 G HN 0.664 nan 8.290 nan 0.000 0.537 320 A N 0.623 123.436 122.820 -0.011 0.000 1.841 320 A HA 0.434 4.757 4.320 0.005 0.000 0.214 320 A C 2.898 180.567 177.584 0.142 0.000 1.195 320 A CA 2.981 55.066 52.037 0.080 0.000 0.611 320 A CB -1.095 17.947 19.000 0.071 0.000 0.835 320 A HN 1.779 nan 8.150 nan 0.000 0.443 321 A N -0.337 122.526 122.820 0.072 0.000 1.908 321 A HA -0.105 4.218 4.320 0.005 0.000 0.218 321 A C 2.188 179.813 177.584 0.069 0.000 1.181 321 A CA 1.656 53.727 52.037 0.056 0.000 0.627 321 A CB -0.659 18.358 19.000 0.029 0.000 0.818 321 A HN 0.484 nan 8.150 nan 0.000 0.445 322 L N -2.275 118.992 121.223 0.074 0.000 2.093 322 L HA -0.159 4.184 4.340 0.005 0.000 0.208 322 L C 2.590 179.518 176.870 0.096 0.000 1.085 322 L CA 1.559 56.441 54.840 0.071 0.000 0.755 322 L CB -0.559 41.536 42.059 0.059 0.000 0.904 322 L HN 0.617 nan 8.230 nan 0.000 0.435 323 Y N 0.833 121.143 120.300 0.016 0.000 2.200 323 Y HA -0.202 4.351 4.550 0.005 0.000 0.290 323 Y C 2.275 178.204 175.900 0.048 0.000 1.137 323 Y CA 1.357 59.469 58.100 0.020 0.000 1.163 323 Y CB -0.238 38.235 38.460 0.022 0.000 0.988 323 Y HN -0.010 nan 8.280 nan 0.000 0.518 324 L N -0.048 121.152 121.223 -0.039 0.000 2.046 324 L HA -0.267 4.075 4.340 0.005 0.000 0.208 324 L C 2.485 179.377 176.870 0.037 0.000 1.077 324 L CA 1.704 56.543 54.840 -0.001 0.000 0.747 324 L CB -0.697 41.406 42.059 0.073 0.000 0.896 324 L HN 0.285 nan 8.230 nan 0.000 0.432 325 Q N -0.262 119.546 119.800 0.014 0.000 2.124 325 Q HA -0.172 4.171 4.340 0.005 0.000 0.202 325 Q C 2.413 178.391 176.000 -0.036 0.000 0.977 325 Q CA 1.776 57.592 55.803 0.021 0.000 0.850 325 Q CB -0.161 28.596 28.738 0.032 0.000 0.901 325 Q HN 0.610 nan 8.270 nan 0.000 0.429 326 S N 0.263 115.906 115.700 -0.096 0.000 2.474 326 S HA -0.078 4.395 4.470 0.005 0.000 0.235 326 S C 1.847 176.323 174.600 -0.207 0.000 0.997 326 S CA 0.423 58.550 58.200 -0.121 0.000 0.949 326 S CB -0.147 62.995 63.200 -0.096 0.000 0.766 326 S HN 0.193 nan 8.310 nan 0.000 0.517 327 I N 2.100 122.478 120.570 -0.320 0.000 2.315 327 I HA 0.197 4.370 4.170 0.005 0.000 0.248 327 I C 1.577 177.514 176.117 -0.299 0.000 1.117 327 I CA 1.269 62.301 61.300 -0.446 0.000 1.404 327 I CB -1.977 35.526 38.000 -0.828 0.000 1.071 327 I HN 0.634 nan 8.210 nan 0.000 0.419 328 G N 0.050 108.758 108.800 -0.154 0.000 2.347 328 G HA2 0.031 3.994 3.960 0.005 0.000 0.303 328 G HA3 0.031 3.994 3.960 0.005 0.000 0.303 328 G C -0.953 173.950 174.900 0.005 0.000 1.481 328 G CA -0.887 44.165 45.100 -0.080 0.000 0.914 328 G HN 0.073 nan 8.290 nan 0.000 0.638 329 E N -0.321 119.899 120.200 0.034 0.000 2.452 329 E HA 0.356 4.709 4.350 0.005 0.000 0.261 329 E C 1.444 178.090 176.600 0.077 0.000 0.987 329 E CA 1.683 58.137 56.400 0.091 0.000 0.926 329 E CB 0.619 30.399 29.700 0.134 0.000 0.934 329 E HN 1.952 nan 8.360 nan 0.000 0.452 330 G N 3.180 112.032 108.800 0.087 0.000 2.267 330 G HA2 -0.373 3.590 3.960 0.005 0.000 0.257 330 G HA3 -0.373 3.590 3.960 0.005 0.000 0.257 330 G C 0.623 175.460 174.900 -0.105 0.000 0.998 330 G CA 0.423 45.481 45.100 -0.070 0.000 0.620 330 G HN 0.607 nan 8.290 nan 0.000 0.529 331 F N 1.697 121.547 119.950 -0.167 0.000 2.102 331 F HA 0.077 4.606 4.527 0.005 0.000 0.298 331 F C 2.560 178.361 175.800 0.002 0.000 1.105 331 F CA 2.532 60.455 58.000 -0.128 0.000 1.239 331 F CB -0.297 38.603 39.000 -0.166 0.000 0.991 331 F HN 0.270 nan 8.300 nan 0.000 0.474 332 K N -0.098 120.292 120.400 -0.017 0.000 2.063 332 K HA -0.228 4.095 4.320 0.005 0.000 0.208 332 K C 1.835 178.418 176.600 -0.030 0.000 1.048 332 K CA 1.982 58.233 56.287 -0.060 0.000 0.928 332 K CB -0.096 32.423 32.500 0.031 0.000 0.713 332 K HN 0.189 nan 8.250 nan 0.000 0.442 333 E N 0.352 120.594 120.200 0.069 0.000 2.072 333 E HA -0.080 4.273 4.350 0.005 0.000 0.190 333 E C 1.821 178.536 176.600 0.193 0.000 0.982 333 E CA 1.264 57.791 56.400 0.211 0.000 0.803 333 E CB -0.299 29.550 29.700 0.248 0.000 0.755 333 E HN 0.425 nan 8.360 nan 0.000 0.453 334 A N 0.603 123.479 122.820 0.093 0.000 1.877 334 A HA -0.158 4.165 4.320 0.005 0.000 0.216 334 A C 2.489 180.174 177.584 0.168 0.000 1.186 334 A CA 1.485 53.624 52.037 0.171 0.000 0.620 334 A CB -0.834 18.289 19.000 0.205 0.000 0.822 334 A HN 0.149 nan 8.150 nan 0.000 0.443 335 V N -0.101 119.840 119.914 0.046 0.000 2.287 335 V HA -0.322 3.801 4.120 0.005 0.000 0.248 335 V C 2.750 178.912 176.094 0.114 0.000 1.053 335 V CA 2.444 64.776 62.300 0.053 0.000 1.027 335 V CB -0.729 31.014 31.823 -0.133 0.000 0.646 335 V HN 0.773 nan 8.190 nan 0.000 0.447 336 Q N -1.372 118.398 119.800 -0.049 0.000 2.083 336 Q HA -0.172 4.171 4.340 0.005 0.000 0.198 336 Q C 1.984 177.858 176.000 -0.210 0.000 0.969 336 Q CA 1.941 57.620 55.803 -0.207 0.000 0.838 336 Q CB 0.008 28.367 28.738 -0.632 0.000 0.900 336 Q HN 0.784 nan 8.270 nan 0.000 0.436 337 Y N -1.995 118.381 120.300 0.127 0.000 2.481 337 Y HA 0.126 4.679 4.550 0.005 0.000 0.258 337 Y C 1.635 177.544 175.900 0.015 0.000 1.103 337 Y CA -0.024 58.127 58.100 0.085 0.000 1.287 337 Y CB 0.796 39.291 38.460 0.058 0.000 1.108 337 Y HN -0.056 nan 8.280 nan 0.000 0.529 338 V N -1.125 118.854 119.914 0.108 0.000 2.908 338 V HA -0.082 4.040 4.120 0.005 0.000 0.240 338 V C 2.036 178.021 176.094 -0.182 0.000 1.117 338 V CA 0.489 62.783 62.300 -0.009 0.000 1.133 338 V CB -0.381 31.464 31.823 0.037 0.000 0.857 338 V HN 0.221 nan 8.190 nan 0.000 0.478 339 L N 2.636 123.659 121.223 -0.333 0.000 2.021 339 L HA -0.098 4.244 4.340 0.005 0.000 0.215 339 L C 0.053 176.689 176.870 -0.390 0.000 1.074 339 L CA 2.697 57.217 54.840 -0.534 0.000 0.760 339 L CB -1.650 40.099 42.059 -0.517 0.000 0.889 339 L HN 0.260 nan 8.230 nan 0.000 0.433 340 P HA -0.199 nan 4.420 nan 0.000 0.219 340 P C 1.310 178.460 177.300 -0.250 0.000 1.146 340 P CA 1.476 64.352 63.100 -0.374 0.000 0.808 340 P CB 0.012 31.514 31.700 -0.331 0.000 0.779 341 R N -0.129 120.263 120.500 -0.180 0.000 2.062 341 R HA 0.088 4.431 4.340 0.005 0.000 0.226 341 R C 2.663 178.915 176.300 -0.079 0.000 1.125 341 R CA 1.007 57.042 56.100 -0.108 0.000 0.966 341 R CB -1.589 28.667 30.300 -0.072 0.000 0.861 341 R HN 0.180 nan 8.270 nan 0.000 0.433 342 L N 0.282 121.435 121.223 -0.117 0.000 2.079 342 L HA -0.176 4.167 4.340 0.005 0.000 0.210 342 L C 2.006 178.850 176.870 -0.043 0.000 1.081 342 L CA 1.125 55.920 54.840 -0.074 0.000 0.752 342 L CB -0.575 41.393 42.059 -0.151 0.000 0.896 342 L HN 0.188 nan 8.230 nan 0.000 0.433 343 L N -0.294 120.862 121.223 -0.113 0.000 2.450 343 L HA -0.187 4.156 4.340 0.005 0.000 0.224 343 L C 2.206 179.076 176.870 -0.001 0.000 1.149 343 L CA 0.730 55.535 54.840 -0.059 0.000 0.816 343 L CB -0.262 41.657 42.059 -0.233 0.000 0.932 343 L HN 0.351 nan 8.230 nan 0.000 0.449 344 L N -1.296 119.893 121.223 -0.056 0.000 2.446 344 L HA 0.024 4.367 4.340 0.005 0.000 0.219 344 L C 2.768 179.615 176.870 -0.037 0.000 1.116 344 L CA 0.363 55.131 54.840 -0.120 0.000 0.844 344 L CB -0.520 41.413 42.059 -0.209 0.000 0.970 344 L HN 0.188 nan 8.230 nan 0.000 0.457 345 A N 1.504 124.411 122.820 0.145 0.000 1.915 345 A HA -0.196 4.127 4.320 0.005 0.000 0.220 345 A C -0.098 177.646 177.584 0.268 0.000 1.198 345 A CA 2.076 54.284 52.037 0.284 0.000 0.647 345 A CB -1.837 17.330 19.000 0.279 0.000 0.825 345 A HN 0.273 nan 8.150 nan 0.000 0.456 346 P HA -0.093 nan 4.420 nan 0.000 0.218 346 P C 1.527 178.924 177.300 0.162 0.000 1.148 346 P CA 1.356 64.617 63.100 0.268 0.000 0.822 346 P CB -0.108 31.482 31.700 -0.184 0.000 0.784 347 V N -1.745 118.197 119.914 0.047 0.000 2.307 347 V HA -0.259 3.864 4.120 0.005 0.000 0.245 347 V C 2.105 178.092 176.094 -0.177 0.000 1.045 347 V CA 1.780 64.031 62.300 -0.082 0.000 1.024 347 V CB -1.567 30.133 31.823 -0.204 0.000 0.651 347 V HN 0.018 nan 8.190 nan 0.000 0.449 348 Y N 0.294 120.552 120.300 -0.070 0.000 2.128 348 Y HA -0.261 4.293 4.550 0.006 0.000 0.284 348 Y C 2.670 178.430 175.900 -0.233 0.000 1.154 348 Y CA 2.000 60.026 58.100 -0.124 0.000 1.149 348 Y CB -1.088 37.316 38.460 -0.093 0.000 0.976 348 Y HN 0.370 nan 8.280 nan 0.000 0.505 349 H N -1.188 117.742 119.070 -0.234 0.000 2.319 349 H HA -0.212 4.347 4.556 0.004 0.000 0.299 349 H C 2.450 177.252 175.328 -0.876 0.000 1.092 349 H CA 2.120 57.818 56.048 -0.584 0.000 1.302 349 H CB -0.649 28.467 29.762 -1.077 0.000 1.373 349 H HN 0.441 nan 8.280 nan 0.000 0.497 350 C N -0.150 118.609 119.300 -0.901 0.000 2.435 350 C HA -0.007 4.456 4.460 0.005 0.000 0.279 350 C C 2.745 177.069 174.990 -1.110 0.000 1.321 350 C CA 0.589 58.840 59.018 -1.279 0.000 1.752 350 C CB -1.446 25.551 27.740 -1.239 0.000 1.959 350 C HN 0.627 nan 8.230 nan 0.000 0.500 351 L N -0.073 120.751 121.223 -0.664 0.000 2.083 351 L HA -0.122 4.220 4.340 0.005 0.000 0.209 351 L C 2.567 179.206 176.870 -0.384 0.000 1.083 351 L CA 1.924 56.486 54.840 -0.464 0.000 0.752 351 L CB -0.872 41.111 42.059 -0.127 0.000 0.899 351 L HN 0.473 nan 8.230 nan 0.000 0.433 352 H N -1.128 117.679 119.070 -0.438 0.000 2.457 352 H HA -0.179 4.379 4.556 0.004 0.000 0.294 352 H C 1.977 177.146 175.328 -0.266 0.000 1.064 352 H CA 1.368 57.238 56.048 -0.297 0.000 1.330 352 H CB 0.049 29.653 29.762 -0.265 0.000 1.395 352 H HN 0.170 nan 8.280 nan 0.000 0.541 353 Y N -0.167 119.725 120.300 -0.680 0.000 2.097 353 Y HA -0.238 4.314 4.550 0.004 0.000 0.282 353 Y C 2.180 177.737 175.900 -0.572 0.000 1.152 353 Y CA 1.144 58.821 58.100 -0.706 0.000 1.136 353 Y CB -1.232 36.793 38.460 -0.725 0.000 0.975 353 Y HN 0.230 nan 8.280 nan 0.000 0.498 354 F N 0.113 119.939 119.950 -0.207 0.000 2.120 354 F HA -0.206 4.323 4.527 0.005 0.000 0.300 354 F C 2.472 178.115 175.800 -0.262 0.000 1.095 354 F CA 1.586 59.449 58.000 -0.228 0.000 1.249 354 F CB -1.223 37.682 39.000 -0.159 0.000 0.995 354 F HN 0.076 nan 8.300 nan 0.000 0.480 355 E N 0.509 120.636 120.200 -0.121 0.000 2.112 355 E HA -0.107 4.246 4.350 0.005 0.000 0.190 355 E C 2.255 178.666 176.600 -0.314 0.000 0.979 355 E CA 0.588 56.884 56.400 -0.173 0.000 0.814 355 E CB -0.495 29.138 29.700 -0.112 0.000 0.762 355 E HN 0.386 nan 8.360 nan 0.000 0.460 356 L N 0.154 121.048 121.223 -0.549 0.000 2.012 356 L HA -0.176 4.167 4.340 0.005 0.000 0.210 356 L C 2.225 178.772 176.870 -0.537 0.000 1.073 356 L CA 1.392 55.871 54.840 -0.601 0.000 0.748 356 L CB -0.286 41.303 42.059 -0.783 0.000 0.891 356 L HN 0.276 nan 8.230 nan 0.000 0.431 357 L N -0.398 120.490 121.223 -0.559 0.000 2.083 357 L HA -0.272 4.071 4.340 0.005 0.000 0.209 357 L C 2.681 179.358 176.870 -0.320 0.000 1.083 357 L CA 1.290 55.813 54.840 -0.528 0.000 0.752 357 L CB -0.538 41.224 42.059 -0.496 0.000 0.899 357 L HN 0.286 nan 8.230 nan 0.000 0.433 358 K N -0.108 120.149 120.400 -0.239 0.000 2.025 358 K HA -0.196 4.127 4.320 0.005 0.000 0.207 358 K C 2.180 178.694 176.600 -0.143 0.000 1.049 358 K CA 1.460 57.653 56.287 -0.157 0.000 0.933 358 K CB -0.020 32.409 32.500 -0.119 0.000 0.714 358 K HN 0.390 nan 8.250 nan 0.000 0.438 359 Q N 0.426 120.124 119.800 -0.171 0.000 2.124 359 Q HA -0.125 4.218 4.340 0.005 0.000 0.202 359 Q C 2.203 178.118 176.000 -0.142 0.000 0.977 359 Q CA 1.155 56.875 55.803 -0.138 0.000 0.850 359 Q CB -0.058 28.592 28.738 -0.147 0.000 0.901 359 Q HN 0.292 nan 8.270 nan 0.000 0.429 360 L N 0.657 121.735 121.223 -0.241 0.000 2.046 360 L HA -0.188 4.155 4.340 0.005 0.000 0.208 360 L C 2.656 179.539 176.870 0.022 0.000 1.077 360 L CA 0.931 55.625 54.840 -0.243 0.000 0.747 360 L CB -0.504 41.274 42.059 -0.469 0.000 0.896 360 L HN 0.272 nan 8.230 nan 0.000 0.432 361 E N 0.835 121.007 120.200 -0.047 0.000 2.058 361 E HA -0.298 4.055 4.350 0.005 0.000 0.194 361 E C 1.964 178.578 176.600 0.023 0.000 0.997 361 E CA 1.694 58.092 56.400 -0.003 0.000 0.801 361 E CB 0.020 29.687 29.700 -0.055 0.000 0.746 361 E HN 0.490 nan 8.360 nan 0.000 0.450 362 E N -0.164 120.036 120.200 -0.000 0.000 2.150 362 E HA -0.125 4.228 4.350 0.005 0.000 0.193 362 E C 1.583 178.210 176.600 0.045 0.000 0.985 362 E CA 0.877 57.283 56.400 0.011 0.000 0.814 362 E CB 0.158 29.852 29.700 -0.010 0.000 0.752 362 E HN 0.118 nan 8.360 nan 0.000 0.466 363 K N 0.011 120.463 120.400 0.086 0.000 2.367 363 K HA 0.115 4.438 4.320 0.005 0.000 0.194 363 K C 0.508 177.232 176.600 0.206 0.000 1.027 363 K CA -0.218 56.154 56.287 0.140 0.000 1.075 363 K CB 0.712 33.298 32.500 0.143 0.000 0.845 363 K HN -0.131 nan 8.250 nan 0.000 0.529 364 S N 1.714 117.539 115.700 0.209 0.000 2.552 364 S HA -0.035 4.438 4.470 0.005 0.000 0.289 364 S C 0.707 175.357 174.600 0.083 0.000 1.304 364 S CA 0.001 58.257 58.200 0.093 0.000 1.063 364 S CB 0.432 63.685 63.200 0.088 0.000 0.848 364 S HN 0.134 nan 8.310 nan 0.000 0.499 365 E N 2.784 123.049 120.200 0.109 0.000 2.465 365 E HA 0.155 4.508 4.350 0.005 0.000 0.195 365 E C -0.683 175.823 176.600 -0.157 0.000 1.028 365 E CA 0.070 56.436 56.400 -0.057 0.000 0.899 365 E CB 0.259 29.882 29.700 -0.128 0.000 1.032 365 E HN 0.666 nan 8.360 nan 0.000 0.468 366 D N 0.049 120.370 120.400 -0.132 0.000 2.757 366 D HA 0.067 4.709 4.640 0.005 0.000 0.249 366 D C 0.813 177.082 176.300 -0.052 0.000 1.168 366 D CA -0.352 53.576 54.000 -0.119 0.000 0.870 366 D CB 1.571 42.277 40.800 -0.157 0.000 1.411 366 D HN -0.349 nan 8.370 nan 0.000 0.525 367 Q N 2.270 122.045 119.800 -0.042 0.000 2.124 367 Q HA -0.141 4.202 4.340 0.005 0.000 0.202 367 Q C 1.287 177.280 176.000 -0.011 0.000 0.977 367 Q CA 1.757 57.547 55.803 -0.021 0.000 0.850 367 Q CB 0.102 28.827 28.738 -0.022 0.000 0.901 367 Q HN 0.717 nan 8.270 nan 0.000 0.429 368 E N -0.596 119.596 120.200 -0.015 0.000 2.106 368 E HA -0.179 4.173 4.350 0.005 0.000 0.192 368 E C 1.330 177.938 176.600 0.013 0.000 0.984 368 E CA 1.105 57.504 56.400 -0.003 0.000 0.806 368 E CB -0.034 29.662 29.700 -0.007 0.000 0.750 368 E HN 0.465 nan 8.360 nan 0.000 0.458 369 D N 0.403 120.811 120.400 0.014 0.000 2.097 369 D HA -0.144 4.499 4.640 0.005 0.000 0.197 369 D C 1.722 178.057 176.300 0.059 0.000 0.984 369 D CA 1.255 55.285 54.000 0.051 0.000 0.826 369 D CB 0.186 41.016 40.800 0.050 0.000 0.973 369 D HN -0.037 nan 8.370 nan 0.000 0.460 370 K N 0.109 120.531 120.400 0.037 0.000 2.044 370 K HA -0.164 4.159 4.320 0.005 0.000 0.210 370 K C 2.143 178.755 176.600 0.020 0.000 1.049 370 K CA 1.262 57.570 56.287 0.034 0.000 0.927 370 K CB -0.057 32.454 32.500 0.018 0.000 0.713 370 K HN 0.221 nan 8.250 nan 0.000 0.443 371 E N 0.548 120.756 120.200 0.014 0.000 2.058 371 E HA -0.207 4.145 4.350 0.005 0.000 0.194 371 E C 2.282 178.890 176.600 0.014 0.000 0.997 371 E CA 1.139 57.544 56.400 0.009 0.000 0.801 371 E CB -0.637 29.067 29.700 0.007 0.000 0.746 371 E HN 0.344 nan 8.360 nan 0.000 0.450 372 C N 0.919 120.236 119.300 0.029 0.000 2.413 372 C HA -0.129 4.334 4.460 0.005 0.000 0.276 372 C C 2.938 177.946 174.990 0.030 0.000 1.236 372 C CA 0.508 59.551 59.018 0.041 0.000 1.735 372 C CB -1.252 26.528 27.740 0.066 0.000 2.031 372 C HN 0.360 nan 8.230 nan 0.000 0.474 373 L N 0.455 121.691 121.223 0.021 0.000 2.012 373 L HA -0.199 4.144 4.340 0.005 0.000 0.210 373 L C 2.679 179.518 176.870 -0.053 0.000 1.073 373 L CA 1.633 56.454 54.840 -0.032 0.000 0.748 373 L CB -0.682 41.358 42.059 -0.033 0.000 0.891 373 L HN 0.376 nan 8.230 nan 0.000 0.431 374 K N -0.192 120.189 120.400 -0.032 0.000 2.063 374 K HA -0.248 4.075 4.320 0.005 0.000 0.208 374 K C 2.187 178.766 176.600 -0.036 0.000 1.048 374 K CA 1.707 57.971 56.287 -0.038 0.000 0.928 374 K CB -0.168 32.318 32.500 -0.024 0.000 0.713 374 K HN 0.409 nan 8.250 nan 0.000 0.442 375 Q N -0.095 119.694 119.800 -0.017 0.000 2.084 375 Q HA -0.125 4.218 4.340 0.005 0.000 0.202 375 Q C 2.160 178.154 176.000 -0.010 0.000 0.978 375 Q CA 1.436 57.234 55.803 -0.007 0.000 0.844 375 Q CB -0.163 28.582 28.738 0.010 0.000 0.898 375 Q HN 0.337 nan 8.270 nan 0.000 0.426 376 A N 1.073 123.886 122.820 -0.013 0.000 1.877 376 A HA -0.190 4.133 4.320 0.005 0.000 0.216 376 A C 2.078 179.621 177.584 -0.069 0.000 1.186 376 A CA 1.214 53.239 52.037 -0.021 0.000 0.620 376 A CB -0.728 18.257 19.000 -0.025 0.000 0.822 376 A HN 0.311 nan 8.150 nan 0.000 0.443 377 I N -0.398 120.114 120.570 -0.097 0.000 2.151 377 I HA -0.289 3.884 4.170 0.005 0.000 0.243 377 I C 2.655 178.712 176.117 -0.099 0.000 1.080 377 I CA 1.949 63.180 61.300 -0.114 0.000 1.339 377 I CB -0.763 37.169 38.000 -0.114 0.000 1.039 377 I HN 0.287 nan 8.210 nan 0.000 0.409 378 T N 0.742 115.254 114.554 -0.070 0.000 2.674 378 T HA -0.164 4.189 4.350 0.005 0.000 0.265 378 T C 1.942 176.615 174.700 -0.045 0.000 1.039 378 T CA 1.533 63.598 62.100 -0.057 0.000 1.150 378 T CB -0.366 68.480 68.868 -0.036 0.000 0.864 378 T HN 0.500 nan 8.240 nan 0.000 0.427 379 A N 0.492 123.299 122.820 -0.021 0.000 2.178 379 A HA 0.124 4.446 4.320 0.005 0.000 0.218 379 A C 1.981 179.570 177.584 0.009 0.000 1.157 379 A CA 0.925 52.967 52.037 0.008 0.000 0.689 379 A CB -0.610 18.414 19.000 0.039 0.000 0.787 379 A HN 0.517 nan 8.150 nan 0.000 0.465 380 L N -0.944 120.257 121.223 -0.037 0.000 2.640 380 L HA 0.187 4.530 4.340 0.005 0.000 0.230 380 L C 1.742 178.520 176.870 -0.152 0.000 1.123 380 L CA -0.128 54.685 54.840 -0.045 0.000 0.900 380 L CB -0.006 42.027 42.059 -0.043 0.000 1.146 380 L HN 0.334 nan 8.230 nan 0.000 0.484 381 L N -0.039 121.094 121.223 -0.151 0.000 2.079 381 L HA -0.247 4.096 4.340 0.005 0.000 0.210 381 L C 2.211 178.989 176.870 -0.153 0.000 1.081 381 L CA 1.179 55.905 54.840 -0.190 0.000 0.752 381 L CB -0.497 41.485 42.059 -0.128 0.000 0.896 381 L HN 0.450 nan 8.230 nan 0.000 0.433 382 N N -0.257 118.399 118.700 -0.074 0.000 2.106 382 N HA -0.139 4.604 4.740 0.005 0.000 0.188 382 N C 1.910 177.409 175.510 -0.018 0.000 1.029 382 N CA 1.278 54.307 53.050 -0.034 0.000 0.848 382 N CB -0.470 38.021 38.487 0.007 0.000 1.007 382 N HN 0.112 nan 8.380 nan 0.000 0.423 383 V N 1.835 121.762 119.914 0.021 0.000 2.332 383 V HA -0.248 3.875 4.120 0.005 0.000 0.248 383 V C 2.638 178.764 176.094 0.054 0.000 1.055 383 V CA 1.722 64.090 62.300 0.112 0.000 1.038 383 V CB -0.601 31.374 31.823 0.252 0.000 0.651 383 V HN 0.404 nan 8.190 nan 0.000 0.450 384 Q N 0.502 120.153 119.800 -0.248 0.000 2.046 384 Q HA -0.210 4.133 4.340 0.005 0.000 0.200 384 Q C 2.418 178.280 176.000 -0.231 0.000 0.975 384 Q CA 2.396 57.845 55.803 -0.589 0.000 0.836 384 Q CB -0.186 27.737 28.738 -1.358 0.000 0.896 384 Q HN 0.775 nan 8.270 nan 0.000 0.428 385 S N -0.240 115.352 115.700 -0.179 0.000 2.402 385 S HA 0.013 4.486 4.470 0.005 0.000 0.229 385 S C 1.223 175.802 174.600 -0.035 0.000 1.021 385 S CA 0.392 58.535 58.200 -0.095 0.000 0.974 385 S CB -0.826 62.325 63.200 -0.082 0.000 0.800 385 S HN 0.490 nan 8.310 nan 0.000 0.484 389 K N 1.150 121.552 120.400 0.004 0.000 2.057 389 K HA 0.011 4.334 4.320 0.005 0.000 0.207 389 K C 2.060 178.661 176.600 0.002 0.000 1.049 389 K CA 1.353 57.641 56.287 0.001 0.000 0.931 389 K CB 0.049 32.550 32.500 0.001 0.000 0.714 389 K HN 0.133 nan 8.250 nan 0.000 0.440 390 I N 0.391 120.964 120.570 0.006 0.000 2.252 390 I HA -0.331 3.841 4.170 0.005 0.000 0.245 390 I C 2.181 178.288 176.117 -0.016 0.000 1.102 390 I CA 0.912 62.209 61.300 -0.003 0.000 1.385 390 I CB -0.203 37.798 38.000 0.001 0.000 1.064 390 I HN 0.258 nan 8.210 nan 0.000 0.414 391 C N 0.306 119.599 119.300 -0.011 0.000 2.481 391 C HA -0.023 4.440 4.460 0.005 0.000 0.275 391 C C 3.032 178.011 174.990 -0.017 0.000 1.419 391 C CA 0.877 59.881 59.018 -0.024 0.000 1.773 391 C CB -1.221 26.508 27.740 -0.019 0.000 1.862 391 C HN 0.613 nan 8.230 nan 0.000 0.530 392 S N 0.185 115.880 115.700 -0.008 0.000 2.496 392 S HA 0.031 4.504 4.470 0.005 0.000 0.224 392 S C 0.522 175.118 174.600 -0.007 0.000 0.996 392 S CA 0.244 58.441 58.200 -0.006 0.000 0.927 392 S CB -0.321 62.877 63.200 -0.003 0.000 0.774 392 S HN 0.623 nan 8.310 nan 0.000 0.524 393 K N 1.942 122.336 120.400 -0.009 0.000 2.485 393 K HA 0.134 4.457 4.320 0.005 0.000 0.277 393 K C 1.235 177.830 176.600 -0.009 0.000 0.990 393 K CA 0.295 56.578 56.287 -0.008 0.000 0.994 393 K CB 0.445 32.940 32.500 -0.008 0.000 0.906 393 K HN 0.161 nan 8.250 nan 0.000 0.488 394 S N 2.979 118.677 115.700 -0.004 0.000 2.368 394 S HA -0.208 4.264 4.470 0.005 0.000 0.226 394 S C 1.749 176.345 174.600 -0.007 0.000 1.044 394 S CA 1.547 59.745 58.200 -0.003 0.000 1.062 394 S CB -0.150 63.051 63.200 0.002 0.000 0.931 394 S HN 0.526 nan 8.310 nan 0.000 0.440 395 L N 0.859 122.079 121.223 -0.005 0.000 1.989 395 L HA -0.147 4.196 4.340 0.005 0.000 0.211 395 L C 2.952 179.806 176.870 -0.026 0.000 1.071 395 L CA 1.446 56.281 54.840 -0.009 0.000 0.749 395 L CB -0.882 41.178 42.059 0.001 0.000 0.890 395 L HN 0.449 nan 8.230 nan 0.000 0.431 396 A N 0.076 122.875 122.820 -0.035 0.000 1.873 396 A HA -0.306 4.017 4.320 0.005 0.000 0.218 396 A C 2.382 179.933 177.584 -0.055 0.000 1.193 396 A CA 2.272 54.272 52.037 -0.061 0.000 0.629 396 A CB -0.628 18.334 19.000 -0.064 0.000 0.826 396 A HN 0.358 nan 8.150 nan 0.000 0.447 397 K N -0.748 119.632 120.400 -0.033 0.000 2.113 397 K HA -0.206 4.117 4.320 0.005 0.000 0.208 397 K C 2.341 178.932 176.600 -0.015 0.000 1.047 397 K CA 1.740 58.015 56.287 -0.020 0.000 0.928 397 K CB -0.184 32.310 32.500 -0.010 0.000 0.716 397 K HN 0.444 nan 8.250 nan 0.000 0.446 398 R N 0.032 120.521 120.500 -0.018 0.000 2.090 398 R HA -0.039 4.304 4.340 0.005 0.000 0.228 398 R C 2.427 178.713 176.300 -0.025 0.000 1.110 398 R CA 1.283 57.374 56.100 -0.016 0.000 0.973 398 R CB 0.029 30.322 30.300 -0.013 0.000 0.869 398 R HN 0.189 nan 8.270 nan 0.000 0.440 399 R N 0.226 120.700 120.500 -0.043 0.000 2.073 399 R HA -0.104 4.238 4.340 0.005 0.000 0.234 399 R C 2.363 178.642 176.300 -0.036 0.000 1.134 399 R CA 1.339 57.401 56.100 -0.063 0.000 0.952 399 R CB -0.433 29.806 30.300 -0.103 0.000 0.850 399 R HN 0.184 nan 8.270 nan 0.000 0.433 400 L N 0.068 121.267 121.223 -0.041 0.000 2.042 400 L HA -0.205 4.138 4.340 0.005 0.000 0.210 400 L C 2.687 179.656 176.870 0.166 0.000 1.076 400 L CA 1.320 56.176 54.840 0.026 0.000 0.749 400 L CB -0.495 41.535 42.059 -0.049 0.000 0.893 400 L HN 0.234 nan 8.230 nan 0.000 0.432 401 S N -0.507 115.233 115.700 0.066 0.000 2.383 401 S HA -0.244 4.229 4.470 0.005 0.000 0.227 401 S C 1.950 176.557 174.600 0.013 0.000 1.026 401 S CA 1.574 59.798 58.200 0.039 0.000 0.981 401 S CB -0.129 63.077 63.200 0.010 0.000 0.818 401 S HN 0.482 nan 8.310 nan 0.000 0.472 402 E N 0.224 120.425 120.200 0.003 0.000 2.058 402 E HA -0.080 4.273 4.350 0.005 0.000 0.194 402 E C 0.914 177.493 176.600 -0.034 0.000 0.997 402 E CA 1.446 57.827 56.400 -0.031 0.000 0.801 402 E CB -0.138 29.535 29.700 -0.045 0.000 0.746 402 E HN 0.508 nan 8.360 nan 0.000 0.450 403 S N 0.223 115.942 115.700 0.032 0.000 2.583 403 S HA 0.391 4.864 4.470 0.005 0.000 0.239 403 S C 0.019 174.596 174.600 -0.039 0.000 0.966 403 S CA -0.108 58.110 58.200 0.030 0.000 0.973 403 S CB 0.925 64.187 63.200 0.104 0.000 0.794 403 S HN 0.414 nan 8.310 nan 0.000 0.463 419 I N 1.867 122.441 120.570 0.008 0.000 3.752 419 I HA -0.018 4.155 4.170 0.005 0.000 0.313 419 I C 1.774 177.879 176.117 -0.020 0.000 1.304 419 I CA 0.186 61.490 61.300 0.008 0.000 1.171 419 I CB -0.085 37.910 38.000 -0.007 0.000 1.038 419 I HN 0.670 nan 8.210 nan 0.000 0.427 420 K N 1.134 121.522 120.400 -0.021 0.000 2.147 420 K HA -0.080 4.243 4.320 0.005 0.000 0.205 420 K C 0.937 177.504 176.600 -0.055 0.000 1.049 420 K CA 0.919 57.183 56.287 -0.038 0.000 0.936 420 K CB 0.059 32.542 32.500 -0.029 0.000 0.722 420 K HN 0.376 nan 8.250 nan 0.000 0.446 424 E N 1.464 121.570 120.200 -0.157 0.000 2.208 424 E HA 0.126 4.479 4.350 0.005 0.000 0.193 424 E C 1.655 178.152 176.600 -0.171 0.000 0.988 424 E CA 0.703 57.022 56.400 -0.134 0.000 0.828 424 E CB 0.199 29.840 29.700 -0.097 0.000 0.763 424 E HN 0.312 nan 8.360 nan 0.000 0.478 425 I N 0.354 120.777 120.570 -0.244 0.000 2.480 425 I HA -0.178 3.995 4.170 0.005 0.000 0.251 425 I C 2.602 178.457 176.117 -0.437 0.000 1.124 425 I CA 0.637 61.714 61.300 -0.371 0.000 1.444 425 I CB -0.154 37.575 38.000 -0.451 0.000 1.098 425 I HN 0.157 nan 8.210 nan 0.000 0.428 426 Q N 1.493 121.012 119.800 -0.469 0.000 2.224 426 Q HA -0.223 4.120 4.340 0.005 0.000 0.203 426 Q C 2.103 177.874 176.000 -0.380 0.000 0.970 426 Q CA 1.276 56.711 55.803 -0.613 0.000 0.865 426 Q CB 0.103 28.329 28.738 -0.852 0.000 0.922 426 Q HN 0.298 nan 8.270 nan 0.000 0.445 427 K N 0.114 120.355 120.400 -0.265 0.000 2.504 427 K HA -0.077 4.246 4.320 0.005 0.000 0.195 427 K C 0.833 177.385 176.600 -0.081 0.000 1.036 427 K CA 0.807 57.003 56.287 -0.153 0.000 0.984 427 K CB 0.044 32.467 32.500 -0.128 0.000 0.788 427 K HN 0.196 nan 8.250 nan 0.000 0.488 428 N N 0.177 118.833 118.700 -0.074 0.000 2.235 428 N HA 0.158 4.901 4.740 0.005 0.000 0.231 428 N C -0.972 174.607 175.510 0.115 0.000 1.177 428 N CA -0.167 52.903 53.050 0.033 0.000 0.874 428 N CB 0.574 39.112 38.487 0.085 0.000 1.097 428 N HN 0.012 nan 8.380 nan 0.000 0.518 429 I N 0.622 121.215 120.570 0.039 0.000 2.418 429 I HA 0.192 4.365 4.170 0.005 0.000 0.287 429 I C -0.745 175.458 176.117 0.143 0.000 1.008 429 I CA -0.840 60.541 61.300 0.134 0.000 1.104 429 I CB 1.681 39.748 38.000 0.111 0.000 1.264 429 I HN -0.002 nan 8.210 nan 0.000 0.438 430 D N 4.391 124.887 120.400 0.161 0.000 2.283 430 D HA 0.399 5.042 4.640 0.005 0.000 0.248 430 D C 0.798 177.190 176.300 0.153 0.000 1.072 430 D CA 0.457 54.535 54.000 0.131 0.000 0.929 430 D CB 1.564 42.422 40.800 0.096 0.000 1.182 430 D HN 0.793 nan 8.370 nan 0.000 0.433 431 G N 2.823 111.705 108.800 0.136 0.000 2.298 431 G HA2 -0.249 3.714 3.960 0.005 0.000 0.287 431 G HA3 -0.249 3.714 3.960 0.005 0.000 0.287 431 G C 0.141 175.128 174.900 0.145 0.000 1.075 431 G CA 0.049 45.220 45.100 0.118 0.000 0.960 431 G HN 0.484 nan 8.290 nan 0.000 0.502 432 W N 0.593 121.891 121.300 -0.003 0.000 2.190 432 W HA 0.513 5.178 4.660 0.007 0.000 0.330 432 W C 0.134 176.649 176.519 -0.006 0.000 1.299 432 W CA 0.156 57.490 57.345 -0.017 0.000 1.215 432 W CB 0.602 30.041 29.460 -0.036 0.000 1.147 432 W HN 0.420 nan 8.180 nan 0.000 0.563 433 E N 2.332 122.075 120.200 -0.763 0.000 2.336 433 E HA 0.542 4.895 4.350 0.005 0.000 0.267 433 E C 0.252 176.513 176.600 -0.564 0.000 0.906 433 E CA -0.366 55.753 56.400 -0.468 0.000 0.781 433 E CB 1.769 31.283 29.700 -0.310 0.000 1.261 433 E HN 0.715 nan 8.360 nan 0.000 0.436 434 G N 1.733 110.429 108.800 -0.173 0.000 2.645 434 G HA2 -0.286 3.677 3.960 0.005 0.000 0.246 434 G HA3 -0.286 3.677 3.960 0.005 0.000 0.246 434 G C -0.437 174.536 174.900 0.121 0.000 1.322 434 G CA -0.351 44.736 45.100 -0.022 0.000 0.898 434 G HN 0.436 nan 8.290 nan 0.000 0.573 435 K N 0.376 120.892 120.400 0.193 0.000 2.118 435 K HA 0.347 4.670 4.320 0.005 0.000 0.240 435 K C 0.086 176.935 176.600 0.416 0.000 1.035 435 K CA -0.459 55.976 56.287 0.247 0.000 0.899 435 K CB 0.166 32.767 32.500 0.169 0.000 1.085 435 K HN 0.532 nan 8.250 nan 0.000 0.498 436 D N 0.683 121.226 120.400 0.239 0.000 2.362 436 D HA -0.008 4.634 4.640 0.005 0.000 0.238 436 D C 1.441 177.779 176.300 0.064 0.000 1.212 436 D CA 0.128 54.177 54.000 0.081 0.000 0.902 436 D CB 0.485 41.242 40.800 -0.071 0.000 1.180 436 D HN 0.364 nan 8.370 nan 0.000 0.445 437 I N 0.488 120.966 120.570 -0.152 0.000 2.286 437 I HA -0.156 4.017 4.170 0.005 0.000 0.248 437 I C 2.284 178.302 176.117 -0.165 0.000 1.115 437 I CA 1.257 62.421 61.300 -0.226 0.000 1.392 437 I CB -0.335 37.321 38.000 -0.573 0.000 1.065 437 I HN 0.444 nan 8.210 nan 0.000 0.418 438 G N -0.270 108.448 108.800 -0.136 0.000 2.509 438 G HA2 -0.173 3.790 3.960 0.005 0.000 0.218 438 G HA3 -0.173 3.790 3.960 0.005 0.000 0.218 438 G C 1.458 176.349 174.900 -0.014 0.000 1.124 438 G CA 0.099 45.159 45.100 -0.066 0.000 0.776 438 G HN 0.334 nan 8.290 nan 0.000 0.547 439 Q N -0.361 119.442 119.800 0.006 0.000 2.282 439 Q HA 0.126 4.468 4.340 0.005 0.000 0.205 439 Q C 1.291 177.332 176.000 0.069 0.000 0.915 439 Q CA 0.638 56.466 55.803 0.042 0.000 0.949 439 Q CB 0.045 28.820 28.738 0.061 0.000 1.035 439 Q HN 0.741 nan 8.270 nan 0.000 0.484 440 C N -5.019 114.318 119.300 0.062 0.000 4.210 440 C HA 0.368 4.830 4.460 0.005 0.000 0.334 440 C C 0.425 175.463 174.990 0.080 0.000 2.231 440 C CA -1.007 58.068 59.018 0.093 0.000 1.540 440 C CB -0.461 27.370 27.740 0.152 0.000 2.780 440 C HN 0.238 nan 8.230 nan 0.000 0.536 441 C N 2.091 121.419 119.300 0.047 0.000 2.707 441 C HA 0.662 5.125 4.460 0.005 0.000 0.313 441 C C 0.745 175.792 174.990 0.095 0.000 1.209 441 C CA -0.149 58.918 59.018 0.083 0.000 1.635 441 C CB 1.661 29.428 27.740 0.045 0.000 2.206 441 C HN 0.589 nan 8.230 nan 0.000 0.485 442 N N 0.394 119.174 118.700 0.134 0.000 2.239 442 N HA 0.125 4.867 4.740 0.005 0.000 0.208 442 N C -0.177 175.420 175.510 0.145 0.000 1.200 442 N CA 0.205 53.322 53.050 0.111 0.000 0.895 442 N CB 1.134 39.668 38.487 0.079 0.000 1.085 442 N HN 0.822 nan 8.380 nan 0.000 0.500 443 E N -0.339 119.987 120.200 0.210 0.000 2.412 443 E HA 0.263 4.616 4.350 0.005 0.000 0.279 443 E C -1.804 174.962 176.600 0.276 0.000 0.984 443 E CA -0.620 55.900 56.400 0.201 0.000 0.788 443 E CB 1.955 31.706 29.700 0.086 0.000 1.277 443 E HN -0.160 nan 8.360 nan 0.000 0.455 444 F N 4.019 123.942 119.950 -0.045 0.000 2.404 444 F HA 0.524 5.054 4.527 0.004 0.000 0.354 444 F C -0.853 174.762 175.800 -0.308 0.000 1.122 444 F CA -0.516 57.240 58.000 -0.405 0.000 1.080 444 F CB 0.419 39.178 39.000 -0.401 0.000 1.131 444 F HN 0.367 nan 8.300 nan 0.000 0.471 448 G N 1.430 110.218 108.800 -0.020 0.000 2.911 448 G HA2 0.671 4.634 3.960 0.005 0.000 0.299 448 G HA3 0.671 4.634 3.960 0.005 0.000 0.299 448 G C -0.993 173.938 174.900 0.052 0.000 1.283 448 G CA -0.433 44.779 45.100 0.187 0.000 0.805 448 G HN 0.247 nan 8.290 nan 0.000 0.548 449 T N 0.465 115.121 114.554 0.170 0.000 2.841 449 T HA 0.730 5.083 4.350 0.005 0.000 0.283 449 T C -0.620 174.086 174.700 0.010 0.000 1.000 449 T CA -0.175 61.982 62.100 0.094 0.000 0.977 449 T CB 1.343 70.309 68.868 0.162 0.000 0.979 449 T HN 0.419 nan 8.240 nan 0.000 0.446 450 L N 1.166 122.369 121.223 -0.033 0.000 2.479 450 L HA 0.629 4.972 4.340 0.005 0.000 0.255 450 L C -0.523 176.366 176.870 0.031 0.000 1.026 450 L CA -1.064 53.748 54.840 -0.046 0.000 0.842 450 L CB 2.754 44.713 42.059 -0.166 0.000 1.444 450 L HN 0.526 nan 8.230 nan 0.000 0.409 451 T N 0.879 115.426 114.554 -0.011 0.000 2.786 451 T HA 0.328 4.681 4.350 0.005 0.000 0.283 451 T C -0.367 174.190 174.700 -0.238 0.000 0.992 451 T CA -0.421 61.634 62.100 -0.074 0.000 0.954 451 T CB 1.277 70.109 68.868 -0.059 0.000 0.934 451 T HN 0.413 nan 8.240 nan 0.000 0.440 452 R N 3.565 123.856 120.500 -0.348 0.000 2.242 452 R HA 0.309 4.652 4.340 0.005 0.000 0.334 452 R C -0.400 175.654 176.300 -0.410 0.000 1.071 452 R CA -0.414 55.297 56.100 -0.649 0.000 0.922 452 R CB 0.115 30.030 30.300 -0.642 0.000 1.023 452 R HN 0.429 nan 8.270 nan 0.000 0.458 453 V N 5.978 125.634 119.914 -0.430 0.000 2.479 453 V HA 0.070 4.192 4.120 0.005 0.000 0.284 453 V C 1.442 177.408 176.094 -0.213 0.000 0.981 453 V CA 1.803 63.933 62.300 -0.283 0.000 1.139 453 V CB 0.340 31.952 31.823 -0.352 0.000 0.947 453 V HN 1.195 nan 8.190 nan 0.000 0.468 454 G N 3.682 112.393 108.800 -0.148 0.000 2.380 454 G HA2 -0.032 3.931 3.960 0.005 0.000 0.197 454 G HA3 -0.032 3.931 3.960 0.005 0.000 0.197 454 G C 0.395 175.228 174.900 -0.111 0.000 1.001 454 G CA 0.097 45.130 45.100 -0.112 0.000 0.668 454 G HN 1.291 nan 8.290 nan 0.000 0.483 455 A N 0.444 123.180 122.820 -0.140 0.000 2.272 455 A HA 0.710 5.033 4.320 0.005 0.000 0.275 455 A C 1.409 178.917 177.584 -0.127 0.000 1.096 455 A CA 0.714 52.680 52.037 -0.119 0.000 0.822 455 A CB 0.528 19.453 19.000 -0.125 0.000 1.088 455 A HN 0.219 nan 8.150 nan 0.000 0.495 456 K N 0.020 120.329 120.400 -0.153 0.000 2.202 456 K HA 0.095 4.418 4.320 0.005 0.000 0.201 456 K C -0.119 176.241 176.600 -0.400 0.000 1.051 456 K CA 0.893 57.001 56.287 -0.299 0.000 0.977 456 K CB 0.032 32.290 32.500 -0.403 0.000 0.792 456 K HN 0.737 nan 8.250 nan 0.000 0.469 457 H N 1.802 120.869 119.070 -0.004 0.000 2.538 457 H HA 0.155 4.713 4.556 0.005 0.000 0.353 457 H C -0.551 174.789 175.328 0.019 0.000 1.109 457 H CA -0.934 55.123 56.048 0.014 0.000 1.192 457 H CB 1.618 31.399 29.762 0.031 0.000 1.555 457 H HN 0.152 nan 8.280 nan 0.000 0.518 458 E N 3.009 123.295 120.200 0.144 0.000 2.558 458 E HA 0.066 4.419 4.350 0.005 0.000 0.255 458 E C -0.437 176.248 176.600 0.141 0.000 0.968 458 E CA -0.003 56.459 56.400 0.104 0.000 0.939 458 E CB 0.661 30.420 29.700 0.099 0.000 0.921 458 E HN 0.374 nan 8.360 nan 0.000 0.477 459 R N 2.376 122.951 120.500 0.125 0.000 2.404 459 R HA 0.233 4.576 4.340 0.005 0.000 0.291 459 R C -0.409 175.989 176.300 0.163 0.000 1.025 459 R CA -0.972 55.224 56.100 0.160 0.000 0.991 459 R CB 0.683 31.068 30.300 0.142 0.000 1.053 459 R HN 0.624 nan 8.270 nan 0.000 0.479 460 H N 2.301 121.438 119.070 0.112 0.000 2.610 460 H HA 0.345 4.904 4.556 0.004 0.000 0.336 460 H C -0.559 174.724 175.328 -0.075 0.000 1.087 460 H CA -0.004 56.057 56.048 0.022 0.000 1.405 460 H CB 0.542 30.361 29.762 0.095 0.000 1.460 460 H HN 0.410 nan 8.280 nan 0.000 0.538 461 I N 5.379 125.589 120.570 -0.601 0.000 2.498 461 I HA 0.202 4.375 4.170 0.005 0.000 0.290 461 I C -1.034 174.838 176.117 -0.408 0.000 1.032 461 I CA -0.739 60.365 61.300 -0.326 0.000 1.073 461 I CB 1.519 39.400 38.000 -0.198 0.000 1.251 461 I HN 0.457 nan 8.210 nan 0.000 0.426 462 F N 6.103 126.100 119.950 0.079 0.000 2.411 462 F HA 0.460 4.989 4.527 0.005 0.000 0.352 462 F C -0.104 175.857 175.800 0.268 0.000 1.123 462 F CA -0.525 57.622 58.000 0.245 0.000 1.044 462 F CB 1.356 40.601 39.000 0.408 0.000 1.135 462 F HN 0.213 nan 8.300 nan 0.000 0.461 463 L N 5.101 126.420 121.223 0.160 0.000 2.287 463 L HA 0.551 4.894 4.340 0.005 0.000 0.287 463 L C -1.411 175.337 176.870 -0.204 0.000 1.022 463 L CA -0.360 54.507 54.840 0.045 0.000 0.814 463 L CB 0.662 42.665 42.059 -0.093 0.000 1.217 463 L HN 0.478 nan 8.230 nan 0.000 0.420 464 F N 1.942 121.956 119.950 0.107 0.000 2.575 464 F HA 0.290 4.818 4.527 0.003 0.000 0.330 464 F C 1.475 177.300 175.800 0.042 0.000 1.056 464 F CA -0.738 57.324 58.000 0.103 0.000 0.964 464 F CB 1.035 40.135 39.000 0.165 0.000 1.258 464 F HN 0.561 nan 8.300 nan 0.000 0.484 465 D N -0.308 120.222 120.400 0.215 0.000 2.218 465 D HA -0.099 4.544 4.640 0.005 0.000 0.204 465 D C 1.561 177.946 176.300 0.142 0.000 0.976 465 D CA 1.388 55.462 54.000 0.123 0.000 0.853 465 D CB -0.338 40.519 40.800 0.095 0.000 0.939 465 D HN 0.697 nan 8.370 nan 0.000 0.481 466 G N -0.412 108.501 108.800 0.189 0.000 2.944 466 G HA2 0.406 4.368 3.960 0.005 0.000 0.220 466 G HA3 0.406 4.368 3.960 0.005 0.000 0.220 466 G C 0.728 175.704 174.900 0.126 0.000 1.100 466 G CA -0.180 45.010 45.100 0.150 0.000 0.780 466 G HN 0.199 nan 8.290 nan 0.000 0.539 470 C N 4.659 123.949 119.300 -0.018 0.000 2.255 470 C HA 0.710 5.173 4.460 0.005 0.000 0.326 470 C C 0.509 175.553 174.990 0.091 0.000 1.258 470 C CA -0.478 58.550 59.018 0.016 0.000 1.676 470 C CB -0.233 27.474 27.740 -0.055 0.000 2.314 470 C HN 0.762 nan 8.230 nan 0.000 0.509 471 C N 2.371 121.784 119.300 0.189 0.000 2.771 471 C HA 0.723 5.186 4.460 0.005 0.000 0.333 471 C C -0.058 175.110 174.990 0.296 0.000 1.267 471 C CA -0.850 58.329 59.018 0.268 0.000 1.721 471 C CB 1.577 29.552 27.740 0.393 0.000 2.222 471 C HN 0.881 nan 8.230 nan 0.000 0.485 472 K N 0.828 121.405 120.400 0.296 0.000 2.244 472 K HA 0.475 4.798 4.320 0.005 0.000 0.260 472 K C -0.514 176.239 176.600 0.254 0.000 0.951 472 K CA 0.144 56.569 56.287 0.230 0.000 0.826 472 K CB 1.400 33.980 32.500 0.134 0.000 1.108 472 K HN 0.731 nan 8.250 nan 0.000 0.433 473 S N 3.201 119.007 115.700 0.176 0.000 2.499 473 S HA 0.224 4.696 4.470 0.005 0.000 0.275 473 S C -0.170 174.387 174.600 -0.071 0.000 1.257 473 S CA -0.547 57.641 58.200 -0.019 0.000 1.050 473 S CB 0.241 63.413 63.200 -0.047 0.000 0.937 473 S HN 0.697 nan 8.310 nan 0.000 0.490 474 N N 2.947 121.577 118.700 -0.116 0.000 2.338 474 N HA 0.057 4.800 4.740 0.005 0.000 0.251 474 N C -0.711 174.743 175.510 -0.093 0.000 1.199 474 N CA -0.202 52.797 53.050 -0.084 0.000 0.879 474 N CB 0.079 38.533 38.487 -0.056 0.000 1.159 474 N HN 0.745 nan 8.380 nan 0.000 0.514 475 H N 0.404 119.350 119.070 -0.207 0.000 3.107 475 H HA 0.242 4.800 4.556 0.005 0.000 0.301 475 H C 1.543 176.804 175.328 -0.111 0.000 0.981 475 H CA 1.804 57.743 56.048 -0.182 0.000 1.443 475 H CB 0.061 29.700 29.762 -0.205 0.000 1.479 475 H HN 0.494 nan 8.280 nan 0.000 0.564 476 G N 3.571 112.020 108.800 -0.585 0.000 2.245 476 G HA2 -0.306 3.656 3.960 0.005 0.000 0.264 476 G HA3 -0.306 3.656 3.960 0.005 0.000 0.264 476 G C 0.321 175.100 174.900 -0.202 0.000 0.985 476 G CA 0.422 45.273 45.100 -0.416 0.000 0.625 476 G HN 0.718 nan 8.290 nan 0.000 0.536 477 Q N 1.632 121.342 119.800 -0.150 0.000 2.373 477 Q HA 0.391 4.734 4.340 0.005 0.000 0.255 477 Q C -1.982 173.970 176.000 -0.081 0.000 0.980 477 Q CA -1.223 54.522 55.803 -0.096 0.000 0.882 477 Q CB 0.884 29.576 28.738 -0.077 0.000 1.249 477 Q HN 0.361 nan 8.270 nan 0.000 0.438 478 P HA 0.109 nan 4.420 nan 0.000 0.271 478 P C -0.917 176.361 177.300 -0.037 0.000 1.216 478 P CA 0.054 63.126 63.100 -0.047 0.000 0.771 478 P CB 0.824 32.502 31.700 -0.037 0.000 0.864 479 R N 1.428 121.908 120.500 -0.033 0.000 2.807 479 R HA 0.562 4.905 4.340 0.005 0.000 0.276 479 R C -0.125 176.165 176.300 -0.017 0.000 0.979 479 R CA -0.989 55.097 56.100 -0.023 0.000 0.928 479 R CB 0.970 31.257 30.300 -0.022 0.000 1.191 479 R HN 0.409 nan 8.270 nan 0.000 0.471 480 L N 3.724 124.940 121.223 -0.011 0.000 2.436 480 L HA 0.382 4.725 4.340 0.005 0.000 0.265 480 L C -1.620 175.246 176.870 -0.008 0.000 1.168 480 L CA -1.717 53.118 54.840 -0.008 0.000 0.815 480 L CB 0.597 42.653 42.059 -0.004 0.000 1.109 480 L HN 0.382 nan 8.230 nan 0.000 0.462 481 P HA 0.023 nan 4.420 nan 0.000 0.268 481 P C 0.616 177.914 177.300 -0.004 0.000 1.205 481 P CA 0.555 63.650 63.100 -0.007 0.000 0.771 481 P CB 1.044 32.740 31.700 -0.007 0.000 0.858 482 G N 1.388 110.185 108.800 -0.004 0.000 2.225 482 G HA2 -0.199 3.764 3.960 0.005 0.000 0.254 482 G HA3 -0.199 3.764 3.960 0.005 0.000 0.254 482 G C 0.415 175.315 174.900 0.000 0.000 0.988 482 G CA 0.207 45.306 45.100 -0.002 0.000 0.625 482 G HN 0.909 nan 8.290 nan 0.000 0.527 483 A N 0.154 122.974 122.820 -0.000 0.000 2.287 483 A HA 0.776 5.099 4.320 0.005 0.000 0.273 483 A C 1.025 178.611 177.584 0.003 0.000 1.091 483 A CA 1.091 53.130 52.037 0.003 0.000 0.817 483 A CB 0.618 19.619 19.000 0.002 0.000 1.069 483 A HN 1.711 nan 8.150 nan 0.000 0.492 484 S N -0.007 115.698 115.700 0.009 0.000 2.552 484 S HA -0.006 4.467 4.470 0.005 0.000 0.289 484 S C 0.686 175.289 174.600 0.005 0.000 1.304 484 S CA -0.191 58.016 58.200 0.011 0.000 1.063 484 S CB -0.199 63.015 63.200 0.024 0.000 0.848 484 S HN 0.623 nan 8.310 nan 0.000 0.499 485 N N 2.377 121.079 118.700 0.003 0.000 2.205 485 N HA 0.183 4.926 4.740 0.005 0.000 0.201 485 N C 0.128 175.639 175.510 0.003 0.000 1.128 485 N CA 0.115 53.163 53.050 -0.004 0.000 0.867 485 N CB 0.351 38.833 38.487 -0.008 0.000 0.996 485 N HN 0.698 nan 8.380 nan 0.000 0.503 486 A N 1.031 123.863 122.820 0.019 0.000 2.565 486 A HA -0.017 4.306 4.320 0.005 0.000 0.237 486 A C 1.243 178.843 177.584 0.027 0.000 1.053 486 A CA 0.163 52.225 52.037 0.043 0.000 0.755 486 A CB 0.387 19.428 19.000 0.069 0.000 0.980 486 A HN 0.256 nan 8.150 nan 0.000 0.506 487 E N 0.508 120.716 120.200 0.013 0.000 2.150 487 E HA -0.112 4.241 4.350 0.005 0.000 0.193 487 E C -0.560 175.850 176.600 -0.317 0.000 0.985 487 E CA 1.145 57.440 56.400 -0.174 0.000 0.814 487 E CB -0.050 29.452 29.700 -0.330 0.000 0.752 487 E HN 0.769 nan 8.360 nan 0.000 0.466 488 Y N -0.827 119.535 120.300 0.103 0.000 2.587 488 Y HA 0.509 5.062 4.550 0.005 0.000 0.337 488 Y C 0.032 176.000 175.900 0.113 0.000 1.065 488 Y CA -1.302 56.877 58.100 0.132 0.000 1.126 488 Y CB 1.159 39.758 38.460 0.231 0.000 1.279 488 Y HN -0.259 nan 8.280 nan 0.000 0.489 489 R N 1.567 122.244 120.500 0.294 0.000 2.513 489 R HA 0.497 4.840 4.340 0.005 0.000 0.301 489 R C -1.852 174.565 176.300 0.194 0.000 0.968 489 R CA -0.832 55.384 56.100 0.193 0.000 0.872 489 R CB 0.923 31.297 30.300 0.123 0.000 1.177 489 R HN 0.701 nan 8.270 nan 0.000 0.444 490 L N 4.200 125.522 121.223 0.166 0.000 2.490 490 L HA 0.198 4.541 4.340 0.005 0.000 0.274 490 L C 0.027 176.929 176.870 0.053 0.000 1.201 490 L CA 1.001 55.908 54.840 0.112 0.000 0.869 490 L CB 0.577 42.676 42.059 0.067 0.000 1.123 490 L HN 0.744 nan 8.230 nan 0.000 0.484 491 K N 2.689 123.102 120.400 0.021 0.000 2.418 491 K HA 0.301 4.624 4.320 0.005 0.000 0.208 491 K C -0.236 176.314 176.600 -0.082 0.000 1.261 491 K CA 0.392 56.676 56.287 -0.005 0.000 0.874 491 K CB 0.253 32.769 32.500 0.027 0.000 1.451 491 K HN 0.554 nan 8.250 nan 0.000 0.466 492 E N 0.922 121.015 120.200 -0.179 0.000 2.224 492 E HA 0.275 4.628 4.350 0.005 0.000 0.265 492 E C -1.191 175.105 176.600 -0.506 0.000 0.878 492 E CA -0.358 55.797 56.400 -0.409 0.000 0.759 492 E CB 2.544 31.792 29.700 -0.754 0.000 1.164 492 E HN -0.085 nan 8.360 nan 0.000 0.414 493 K N 4.026 124.184 120.400 -0.403 0.000 2.464 493 K HA 0.351 4.674 4.320 0.005 0.000 0.252 493 K C -1.267 175.269 176.600 -0.108 0.000 1.000 493 K CA -0.520 55.562 56.287 -0.341 0.000 0.951 493 K CB 0.370 32.617 32.500 -0.422 0.000 1.183 493 K HN 0.264 nan 8.250 nan 0.000 0.445 494 F N 4.060 123.940 119.950 -0.116 0.000 2.420 494 F HA 0.417 4.946 4.527 0.005 0.000 0.342 494 F C 0.229 175.963 175.800 -0.110 0.000 1.113 494 F CA -1.195 56.792 58.000 -0.021 0.000 1.059 494 F CB 0.408 39.443 39.000 0.057 0.000 1.128 494 F HN 0.334 nan 8.300 nan 0.000 0.475 498 K N 0.949 121.343 120.400 -0.010 0.000 2.509 498 K HA 0.413 4.736 4.320 0.005 0.000 0.266 498 K C -0.046 176.531 176.600 -0.039 0.000 0.987 498 K CA -0.744 55.526 56.287 -0.028 0.000 0.868 498 K CB 2.848 35.334 32.500 -0.023 0.000 1.421 498 K HN -0.112 nan 8.250 nan 0.000 0.444 499 V N 1.824 121.718 119.914 -0.033 0.000 3.209 499 V HA -0.038 4.084 4.120 0.005 0.000 0.305 499 V C 0.148 176.256 176.094 0.025 0.000 1.127 499 V CA 0.509 62.803 62.300 -0.011 0.000 1.235 499 V CB 0.241 32.075 31.823 0.018 0.000 0.987 499 V HN 0.596 nan 8.190 nan 0.000 0.499 500 Q N 2.232 122.068 119.800 0.059 0.000 2.275 500 Q HA 0.536 4.879 4.340 0.005 0.000 0.266 500 Q C -1.630 174.443 176.000 0.121 0.000 1.002 500 Q CA -0.633 55.221 55.803 0.085 0.000 0.761 500 Q CB 2.224 30.987 28.738 0.042 0.000 1.255 500 Q HN 0.530 nan 8.270 nan 0.000 0.446 501 I N 1.955 122.611 120.570 0.143 0.000 2.493 501 I HA 0.255 4.428 4.170 0.005 0.000 0.298 501 I C -0.028 176.203 176.117 0.190 0.000 0.998 501 I CA -0.665 60.727 61.300 0.153 0.000 1.137 501 I CB 1.569 39.645 38.000 0.127 0.000 1.310 501 I HN 0.457 nan 8.210 nan 0.000 0.445 502 N N 3.292 122.107 118.700 0.192 0.000 2.518 502 N HA 0.295 5.038 4.740 0.005 0.000 0.283 502 N C -1.408 174.228 175.510 0.210 0.000 1.119 502 N CA -0.048 53.138 53.050 0.226 0.000 0.983 502 N CB 0.651 39.302 38.487 0.274 0.000 1.139 502 N HN 0.370 nan 8.380 nan 0.000 0.465 503 D N 1.343 121.880 120.400 0.228 0.000 2.646 503 D HA 0.320 4.962 4.640 0.005 0.000 0.245 503 D C -0.355 176.092 176.300 0.245 0.000 1.099 503 D CA -0.435 53.697 54.000 0.220 0.000 0.849 503 D CB 1.265 42.193 40.800 0.214 0.000 1.448 503 D HN 0.273 nan 8.370 nan 0.000 0.489 504 K N 1.246 121.767 120.400 0.202 0.000 2.168 504 K HA 0.212 4.535 4.320 0.005 0.000 0.258 504 K C 0.040 176.729 176.600 0.149 0.000 1.010 504 K CA -0.496 55.887 56.287 0.161 0.000 0.929 504 K CB 0.785 33.346 32.500 0.100 0.000 0.998 504 K HN 0.378 nan 8.250 nan 0.000 0.479 505 D N 1.838 122.300 120.400 0.103 0.000 2.419 505 D HA -0.024 4.619 4.640 0.005 0.000 0.236 505 D C -0.024 176.174 176.300 -0.170 0.000 1.165 505 D CA 0.733 54.737 54.000 0.006 0.000 0.882 505 D CB 0.541 41.353 40.800 0.019 0.000 1.201 505 D HN 0.459 nan 8.370 nan 0.000 0.443 506 D N -1.564 118.584 120.400 -0.420 0.000 2.879 506 D HA 0.114 4.757 4.640 0.005 0.000 0.236 506 D C 0.324 176.407 176.300 -0.362 0.000 1.171 506 D CA -0.666 53.045 54.000 -0.480 0.000 0.868 506 D CB 1.008 41.276 40.800 -0.887 0.000 1.598 506 D HN 0.032 nan 8.370 nan 0.000 0.497 507 T N 0.652 115.075 114.554 -0.218 0.000 2.918 507 T HA -0.133 4.219 4.350 0.005 0.000 0.271 507 T C 0.947 175.555 174.700 -0.154 0.000 1.104 507 T CA 0.833 62.846 62.100 -0.146 0.000 1.114 507 T CB -0.470 68.340 68.868 -0.097 0.000 0.855 507 T HN 0.457 nan 8.240 nan 0.000 0.518 508 N N 1.769 120.333 118.700 -0.226 0.000 2.654 508 N HA -0.049 4.694 4.740 0.005 0.000 0.204 508 N C 0.770 176.219 175.510 -0.100 0.000 1.446 508 N CA 0.355 53.310 53.050 -0.158 0.000 0.895 508 N CB -0.329 38.059 38.487 -0.164 0.000 1.132 508 N HN 0.565 nan 8.380 nan 0.000 0.462 509 E N -1.317 118.819 120.200 -0.107 0.000 3.912 509 E HA -0.283 4.070 4.350 0.005 0.000 0.335 509 E C -0.517 176.078 176.600 -0.009 0.000 0.654 509 E CA 1.073 57.441 56.400 -0.053 0.000 1.177 509 E CB -1.308 28.380 29.700 -0.019 0.000 1.650 509 E HN 0.672 nan 8.360 nan 0.000 0.430 510 Y N 0.976 121.237 120.300 -0.066 0.000 2.350 510 Y HA 0.631 5.184 4.550 0.005 0.000 0.340 510 Y C -0.212 175.644 175.900 -0.073 0.000 1.006 510 Y CA -0.734 57.319 58.100 -0.077 0.000 1.166 510 Y CB 0.815 39.228 38.460 -0.078 0.000 1.168 510 Y HN -0.214 nan 8.280 nan 0.000 0.502 511 K N 3.252 123.717 120.400 0.108 0.000 2.443 511 K HA 0.349 4.672 4.320 0.005 0.000 0.251 511 K C -1.051 175.590 176.600 0.069 0.000 0.972 511 K CA -1.257 55.031 56.287 0.001 0.000 0.833 511 K CB 1.574 33.903 32.500 -0.285 0.000 1.317 511 K HN 0.967 nan 8.250 nan 0.000 0.441 512 H N -0.957 118.217 119.070 0.173 0.000 2.819 512 H HA -0.182 4.377 4.556 0.005 0.000 0.323 512 H C -0.824 174.598 175.328 0.156 0.000 1.243 512 H CA -0.026 56.127 56.048 0.176 0.000 1.163 512 H CB -1.115 28.739 29.762 0.154 0.000 1.493 512 H HN 0.628 nan 8.280 nan 0.000 0.434 513 A N 1.002 123.979 122.820 0.262 0.000 2.350 513 A HA 0.871 5.194 4.320 0.005 0.000 0.318 513 A C -0.395 177.258 177.584 0.115 0.000 1.132 513 A CA -0.389 51.668 52.037 0.033 0.000 0.811 513 A CB 1.622 20.549 19.000 -0.122 0.000 1.313 513 A HN 0.375 nan 8.150 nan 0.000 0.454 514 F N -1.510 118.453 119.950 0.021 0.000 2.668 514 F HA 0.750 5.280 4.527 0.005 0.000 0.309 514 F C -0.853 174.965 175.800 0.030 0.000 1.117 514 F CA -0.807 57.209 58.000 0.027 0.000 0.951 514 F CB 1.416 40.414 39.000 -0.004 0.000 1.323 514 F HN 0.648 nan 8.300 nan 0.000 0.451 515 E N 2.400 122.752 120.200 0.255 0.000 2.171 515 E HA 0.605 4.958 4.350 0.005 0.000 0.271 515 E C -1.506 175.239 176.600 0.241 0.000 0.916 515 E CA -0.739 55.758 56.400 0.161 0.000 0.774 515 E CB 1.618 31.368 29.700 0.083 0.000 1.128 515 E HN 0.735 nan 8.360 nan 0.000 0.403 516 I N 5.683 126.383 120.570 0.217 0.000 2.359 516 I HA 0.325 4.497 4.170 0.005 0.000 0.294 516 I C -0.248 175.889 176.117 0.033 0.000 0.987 516 I CA -0.766 60.626 61.300 0.153 0.000 1.225 516 I CB 1.339 39.450 38.000 0.185 0.000 1.366 516 I HN 0.475 nan 8.210 nan 0.000 0.466 517 I N 7.200 127.773 120.570 0.005 0.000 2.382 517 I HA 0.369 4.542 4.170 0.005 0.000 0.285 517 I C -0.275 175.802 176.117 -0.067 0.000 1.007 517 I CA -0.402 60.880 61.300 -0.031 0.000 1.142 517 I CB 1.192 39.192 38.000 0.000 0.000 1.289 517 I HN 0.335 nan 8.210 nan 0.000 0.453 518 L N 5.360 126.513 121.223 -0.117 0.000 2.387 518 L HA 0.434 4.777 4.340 0.005 0.000 0.266 518 L C 0.550 177.379 176.870 -0.069 0.000 1.059 518 L CA -1.022 53.747 54.840 -0.118 0.000 0.801 518 L CB 1.136 43.069 42.059 -0.211 0.000 1.223 518 L HN 0.495 nan 8.230 nan 0.000 0.456 519 K N 1.401 121.771 120.400 -0.051 0.000 2.436 519 K HA -0.036 4.287 4.320 0.005 0.000 0.282 519 K C -0.343 176.233 176.600 -0.040 0.000 1.044 519 K CA 0.182 56.445 56.287 -0.041 0.000 1.028 519 K CB 0.204 32.678 32.500 -0.042 0.000 0.919 519 K HN 0.563 nan 8.250 nan 0.000 0.474 520 D N 1.549 121.930 120.400 -0.032 0.000 3.059 520 D HA -0.208 4.434 4.640 0.005 0.000 0.222 520 D C -0.183 176.101 176.300 -0.026 0.000 1.185 520 D CA 1.367 55.351 54.000 -0.026 0.000 0.904 520 D CB -0.358 40.427 40.800 -0.026 0.000 1.122 520 D HN 0.620 nan 8.370 nan 0.000 0.410 521 E N -0.308 119.871 120.200 -0.036 0.000 2.259 521 E HA 0.334 4.687 4.350 0.005 0.000 0.257 521 E C 0.290 176.866 176.600 -0.040 0.000 0.998 521 E CA -0.773 55.605 56.400 -0.037 0.000 0.866 521 E CB 0.876 30.542 29.700 -0.057 0.000 1.220 521 E HN -0.020 nan 8.360 nan 0.000 0.415 522 N N 0.779 119.459 118.700 -0.033 0.000 2.518 522 N HA 0.068 4.811 4.740 0.005 0.000 0.283 522 N C -0.322 175.159 175.510 -0.048 0.000 1.119 522 N CA -0.082 52.950 53.050 -0.029 0.000 0.983 522 N CB 1.161 39.640 38.487 -0.014 0.000 1.139 522 N HN 0.391 nan 8.380 nan 0.000 0.465 523 S N 0.178 115.855 115.700 -0.039 0.000 2.573 523 S HA 0.292 4.765 4.470 0.005 0.000 0.277 523 S C 0.143 174.720 174.600 -0.038 0.000 1.346 523 S CA -0.562 57.614 58.200 -0.039 0.000 1.034 523 S CB 0.499 63.689 63.200 -0.017 0.000 0.879 523 S HN 0.246 nan 8.310 nan 0.000 0.528 524 V N 2.684 122.588 119.914 -0.016 0.000 2.709 524 V HA 0.497 4.620 4.120 0.005 0.000 0.308 524 V C -0.316 175.756 176.094 -0.037 0.000 1.062 524 V CA -0.752 61.538 62.300 -0.016 0.000 0.901 524 V CB 1.608 33.523 31.823 0.153 0.000 1.003 524 V HN 0.912 nan 8.190 nan 0.000 0.425 525 I N 4.147 124.566 120.570 -0.252 0.000 2.404 525 I HA 0.541 4.714 4.170 0.005 0.000 0.293 525 I C -1.032 174.723 176.117 -0.603 0.000 0.992 525 I CA -0.233 60.858 61.300 -0.348 0.000 1.149 525 I CB 1.635 39.369 38.000 -0.443 0.000 1.315 525 I HN 0.412 nan 8.210 nan 0.000 0.446 526 F N 3.145 122.677 119.950 -0.697 0.000 2.523 526 F HA 0.565 5.095 4.527 0.005 0.000 0.329 526 F C 0.448 175.811 175.800 -0.728 0.000 1.061 526 F CA -0.691 56.876 58.000 -0.721 0.000 0.967 526 F CB 2.000 40.492 39.000 -0.846 0.000 1.218 526 F HN 0.257 nan 8.300 nan 0.000 0.480 527 S N 0.850 116.390 115.700 -0.266 0.000 2.557 527 S HA 0.859 5.332 4.470 0.005 0.000 0.291 527 S C -0.906 173.674 174.600 -0.033 0.000 1.116 527 S CA -0.451 57.665 58.200 -0.140 0.000 0.992 527 S CB 0.980 64.127 63.200 -0.089 0.000 1.028 527 S HN 0.892 nan 8.310 nan 0.000 0.484 528 A N 3.578 126.448 122.820 0.082 0.000 2.269 528 A HA 0.693 5.016 4.320 0.005 0.000 0.327 528 A C 0.609 178.312 177.584 0.198 0.000 1.112 528 A CA -0.529 51.594 52.037 0.144 0.000 0.865 528 A CB 0.499 19.642 19.000 0.239 0.000 1.227 528 A HN 0.844 nan 8.150 nan 0.000 0.498 529 K N 0.154 120.669 120.400 0.191 0.000 2.148 529 K HA 0.001 4.324 4.320 0.005 0.000 0.204 529 K C 0.750 177.523 176.600 0.289 0.000 1.050 529 K CA 1.675 58.074 56.287 0.187 0.000 0.942 529 K CB -0.133 32.456 32.500 0.149 0.000 0.724 529 K HN 0.808 nan 8.250 nan 0.000 0.446 530 S N -2.769 113.135 115.700 0.340 0.000 2.705 530 S HA 0.666 5.139 4.470 0.005 0.000 0.280 530 S C 0.665 175.217 174.600 -0.080 0.000 1.174 530 S CA -0.493 57.891 58.200 0.307 0.000 0.823 530 S CB 1.340 64.633 63.200 0.155 0.000 1.162 530 S HN -0.065 nan 8.310 nan 0.000 0.487 531 A N 0.198 122.720 122.820 -0.496 0.000 1.968 531 A HA 0.062 4.385 4.320 0.005 0.000 0.217 531 A C 1.935 179.488 177.584 -0.051 0.000 1.169 531 A CA 1.493 53.261 52.037 -0.448 0.000 0.638 531 A CB -1.007 17.790 19.000 -0.338 0.000 0.812 531 A HN 0.930 nan 8.150 nan 0.000 0.446 532 E N -0.051 120.152 120.200 0.006 0.000 2.072 532 E HA -0.223 4.129 4.350 0.005 0.000 0.191 532 E C 1.892 178.543 176.600 0.085 0.000 0.985 532 E CA 1.304 57.738 56.400 0.058 0.000 0.801 532 E CB -0.141 29.590 29.700 0.051 0.000 0.750 532 E HN 0.731 nan 8.360 nan 0.000 0.452 533 E N 0.473 120.748 120.200 0.125 0.000 2.072 533 E HA -0.198 4.155 4.350 0.005 0.000 0.191 533 E C 2.120 178.914 176.600 0.324 0.000 0.985 533 E CA 1.001 57.533 56.400 0.221 0.000 0.801 533 E CB 0.015 29.877 29.700 0.271 0.000 0.750 533 E HN 0.102 nan 8.360 nan 0.000 0.452 534 K N 0.612 121.169 120.400 0.263 0.000 2.103 534 K HA -0.184 4.138 4.320 0.005 0.000 0.207 534 K C 1.723 178.414 176.600 0.151 0.000 1.048 534 K CA 1.441 57.895 56.287 0.279 0.000 0.930 534 K CB 0.049 32.692 32.500 0.238 0.000 0.716 534 K HN 0.035 nan 8.250 nan 0.000 0.444 535 N N 1.357 120.146 118.700 0.148 0.000 2.120 535 N HA -0.146 4.597 4.740 0.005 0.000 0.188 535 N C 1.431 176.967 175.510 0.043 0.000 1.024 535 N CA 1.176 54.325 53.050 0.166 0.000 0.852 535 N CB -0.581 38.031 38.487 0.209 0.000 1.003 535 N HN 0.307 nan 8.380 nan 0.000 0.424 536 N N 0.189 118.882 118.700 -0.011 0.000 2.120 536 N HA -0.126 4.617 4.740 0.005 0.000 0.188 536 N C 0.685 176.021 175.510 -0.289 0.000 1.024 536 N CA 0.653 53.602 53.050 -0.169 0.000 0.852 536 N CB -0.287 38.052 38.487 -0.246 0.000 1.003 536 N HN 0.267 nan 8.380 nan 0.000 0.424 540 A N 0.391 123.116 122.820 -0.159 0.000 1.898 540 A HA 0.177 4.500 4.320 0.005 0.000 0.216 540 A C 2.024 179.541 177.584 -0.111 0.000 1.181 540 A CA 1.654 53.588 52.037 -0.173 0.000 0.620 540 A CB -0.704 18.113 19.000 -0.304 0.000 0.819 540 A HN 0.561 nan 8.150 nan 0.000 0.442 541 L N -0.319 120.833 121.223 -0.118 0.000 2.056 541 L HA -0.138 4.205 4.340 0.005 0.000 0.207 541 L C 2.331 179.186 176.870 -0.027 0.000 1.078 541 L CA 0.694 55.483 54.840 -0.085 0.000 0.749 541 L CB -0.450 41.503 42.059 -0.177 0.000 0.901 541 L HN 0.294 nan 8.230 nan 0.000 0.433 542 I N -0.543 120.026 120.570 -0.001 0.000 2.315 542 I HA -0.194 3.979 4.170 0.005 0.000 0.248 542 I C 2.610 178.840 176.117 0.188 0.000 1.117 542 I CA 1.218 62.597 61.300 0.133 0.000 1.404 542 I CB -1.011 37.086 38.000 0.162 0.000 1.071 542 I HN 0.165 nan 8.210 nan 0.000 0.419 543 S N 0.900 116.661 115.700 0.102 0.000 2.383 543 S HA -0.082 4.391 4.470 0.005 0.000 0.227 543 S C 1.991 176.642 174.600 0.085 0.000 1.026 543 S CA 0.720 58.982 58.200 0.103 0.000 0.981 543 S CB -0.224 62.998 63.200 0.036 0.000 0.818 543 S HN 0.317 nan 8.310 nan 0.000 0.472 544 L N 1.911 123.157 121.223 0.037 0.000 2.056 544 L HA -0.068 4.275 4.340 0.005 0.000 0.207 544 L C 2.449 179.321 176.870 0.002 0.000 1.078 544 L CA 1.783 56.634 54.840 0.018 0.000 0.749 544 L CB -1.253 40.807 42.059 0.003 0.000 0.901 544 L HN 0.404 nan 8.230 nan 0.000 0.433 545 Q N -1.050 118.739 119.800 -0.018 0.000 2.124 545 Q HA -0.229 4.114 4.340 0.005 0.000 0.202 545 Q C 0.593 176.391 176.000 -0.336 0.000 0.977 545 Q CA 1.683 57.381 55.803 -0.175 0.000 0.850 545 Q CB -0.033 28.575 28.738 -0.217 0.000 0.901 545 Q HN 0.549 nan 8.270 nan 0.000 0.429 546 Y N -0.395 119.936 120.300 0.052 0.000 2.756 546 Y HA 0.263 4.816 4.550 0.005 0.000 0.300 546 Y C 1.342 177.276 175.900 0.057 0.000 1.113 546 Y CA -0.443 57.693 58.100 0.060 0.000 1.291 546 Y CB 0.258 38.767 38.460 0.082 0.000 1.175 546 Y HN 0.043 nan 8.280 nan 0.000 0.534 547 R N -0.188 120.377 120.500 0.108 0.000 2.139 547 R HA -0.166 4.176 4.340 0.005 0.000 0.243 547 R C 1.635 177.986 176.300 0.085 0.000 1.145 547 R CA 1.710 57.861 56.100 0.086 0.000 0.976 547 R CB -0.054 30.274 30.300 0.047 0.000 0.866 547 R HN 0.294 nan 8.270 nan 0.000 0.449 548 S N -0.567 115.181 115.700 0.080 0.000 2.399 548 S HA -0.093 4.380 4.470 0.005 0.000 0.231 548 S C 1.725 176.378 174.600 0.087 0.000 1.022 548 S CA 1.790 60.032 58.200 0.071 0.000 0.983 548 S CB -0.046 63.189 63.200 0.058 0.000 0.803 548 S HN 0.460 nan 8.310 nan 0.000 0.480 549 T N 1.969 116.601 114.554 0.129 0.000 2.939 549 T HA 0.251 4.604 4.350 0.005 0.000 0.254 549 T C 0.840 175.613 174.700 0.121 0.000 1.041 549 T CA 0.469 62.641 62.100 0.119 0.000 1.142 549 T CB -0.063 68.888 68.868 0.138 0.000 0.874 549 T HN 0.173 nan 8.240 nan 0.000 0.452 550 L N 0.000 121.310 121.223 0.146 0.000 2.949 550 L HA 0.000 4.343 4.340 0.005 0.000 0.249 550 L CA 0.000 54.920 54.840 0.133 0.000 0.813 550 L CB 0.000 42.151 42.059 0.153 0.000 0.961 550 L HN 0.000 nan 8.230 nan 0.000 0.502