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 2ch7_1_B DATA FIRST_RESID 222 DATA SEQUENCE SHMKDVQTET FSVAESIEEI SKANEEITNQ LLGISKEMDN ISTRIESISA DATA SEQUENCE SVQETTAGSE EISSATKNIA DSAQQAASFA DQSTQLAKEA GDALKKVIEV DATA SEQUENCE TRMISNSAKD VERVVESFQK GAEEITSFVE TINAIAEQTN LLALNAAIEA DATA SEQUENCE ARAGEAGRGF AVVADEIRKL AEESQQASEN VRRVVNEIRS IAEDAGKVSS DATA SEQUENCE EITARVEEGT KLADEADEKL NSIVGAVERI NEMLQNIAAA IEEQNAAVDE DATA SEQUENCE ITTAMTENAK NAEEITNSVK EVNARLQEIS ASTEEVTSRV QTIRENVQML DATA SEQUENCE KEIVARYK 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 222 S HA 0.000 nan 4.470 nan 0.000 0.327 222 S C 0.000 174.668 174.600 0.113 0.000 1.055 222 S CA 0.000 58.238 58.200 0.064 0.000 1.107 222 S CB 0.000 63.232 63.200 0.053 0.000 0.593 223 H N 1.510 120.579 119.070 -0.002 0.000 2.567 223 H HA 0.279 4.835 4.556 0.000 0.000 0.276 223 H C 1.191 176.519 175.328 0.000 0.000 1.016 223 H CA 0.462 56.509 56.048 -0.001 0.000 1.186 223 H CB -0.169 29.593 29.762 0.000 0.000 1.351 223 H HN 0.345 nan 8.280 nan 0.000 0.605 224 M N 0.441 120.051 119.600 0.018 0.000 2.814 224 M HA 0.005 4.485 4.480 0.000 0.000 0.203 224 M C 1.853 178.110 176.300 -0.071 0.000 1.193 224 M CA 0.444 55.723 55.300 -0.036 0.000 1.040 224 M CB -0.991 31.606 32.600 -0.005 0.000 1.796 224 M HN 0.463 nan 8.290 nan 0.000 0.454 225 K N 0.107 120.429 120.400 -0.130 0.000 2.063 225 K HA -0.039 4.281 4.320 0.000 0.000 0.204 225 K C 1.554 178.041 176.600 -0.187 0.000 1.039 225 K CA 1.497 57.706 56.287 -0.129 0.000 0.957 225 K CB -0.916 31.526 32.500 -0.097 0.000 0.764 225 K HN 0.292 nan 8.250 nan 0.000 0.447 226 D N 0.037 120.221 120.400 -0.360 0.000 2.312 226 D HA -0.044 4.596 4.640 0.000 0.000 0.211 226 D C 1.621 177.836 176.300 -0.142 0.000 0.964 226 D CA 0.859 54.697 54.000 -0.269 0.000 0.877 226 D CB 0.374 40.944 40.800 -0.384 0.000 0.924 226 D HN 0.163 nan 8.370 nan 0.000 0.515 227 V N 0.145 119.982 119.914 -0.128 0.000 2.379 227 V HA -0.207 3.914 4.120 0.000 0.000 0.245 227 V C 2.066 178.148 176.094 -0.020 0.000 1.044 227 V CA 1.713 63.980 62.300 -0.055 0.000 1.036 227 V CB 0.026 31.826 31.823 -0.038 0.000 0.664 227 V HN 0.192 nan 8.190 nan 0.000 0.453 228 Q N -1.045 118.739 119.800 -0.028 0.000 2.096 228 Q HA -0.178 4.162 4.340 0.000 0.000 0.197 228 Q C 2.250 178.279 176.000 0.048 0.000 0.964 228 Q CA 1.940 57.747 55.803 0.006 0.000 0.838 228 Q CB -0.161 28.563 28.738 -0.023 0.000 0.906 228 Q HN 0.626 nan 8.270 nan 0.000 0.444 229 T N -0.284 114.270 114.554 0.001 0.000 3.007 229 T HA -0.120 4.230 4.350 0.000 0.000 0.270 229 T C 1.158 175.949 174.700 0.153 0.000 1.107 229 T CA 1.392 63.518 62.100 0.045 0.000 1.118 229 T CB 0.088 68.942 68.868 -0.024 0.000 0.889 229 T HN 0.205 nan 8.240 nan 0.000 0.506 230 E N -0.282 119.967 120.200 0.083 0.000 2.251 230 E HA 0.165 4.515 4.350 0.000 0.000 0.194 230 E C 2.055 178.696 176.600 0.068 0.000 0.964 230 E CA 0.505 56.946 56.400 0.068 0.000 0.868 230 E CB -0.170 29.543 29.700 0.022 0.000 0.828 230 E HN 0.239 nan 8.360 nan 0.000 0.481 231 T N -0.618 113.981 114.554 0.074 0.000 3.148 231 T HA 0.025 4.375 4.350 0.000 0.000 0.253 231 T C 0.999 175.759 174.700 0.101 0.000 1.134 231 T CA 0.226 62.362 62.100 0.060 0.000 1.051 231 T CB -0.248 68.646 68.868 0.043 0.000 0.959 231 T HN 0.190 nan 8.240 nan 0.000 0.525 232 F N -0.084 119.856 119.950 -0.018 0.000 2.383 232 F HA 0.303 4.830 4.527 0.000 0.000 0.287 232 F C 2.403 178.196 175.800 -0.012 0.000 1.069 232 F CA 0.777 58.768 58.000 -0.014 0.000 1.402 232 F CB -0.352 38.639 39.000 -0.016 0.000 1.116 232 F HN 0.106 nan 8.300 nan 0.000 0.549 233 S N 0.288 115.894 115.700 -0.157 0.000 2.395 233 S HA -0.108 4.362 4.470 0.000 0.000 0.225 233 S C 2.103 176.594 174.600 -0.181 0.000 1.027 233 S CA 1.290 59.333 58.200 -0.262 0.000 0.965 233 S CB -0.817 62.358 63.200 -0.040 0.000 0.812 233 S HN 0.364 nan 8.310 nan 0.000 0.482 234 V N -0.054 119.806 119.914 -0.091 0.000 3.241 234 V HA 0.293 4.413 4.120 0.000 0.000 0.269 234 V C 1.929 177.973 176.094 -0.083 0.000 1.151 234 V CA 1.373 63.633 62.300 -0.067 0.000 1.158 234 V CB -1.066 30.739 31.823 -0.030 0.000 0.764 234 V HN 0.467 nan 8.190 nan 0.000 0.508 235 A N 0.403 123.151 122.820 -0.121 0.000 2.063 235 A HA 0.181 4.501 4.320 0.000 0.000 0.211 235 A C 2.054 179.545 177.584 -0.156 0.000 1.177 235 A CA 0.872 52.843 52.037 -0.110 0.000 0.759 235 A CB -0.134 18.817 19.000 -0.082 0.000 0.857 235 A HN 0.544 nan 8.150 nan 0.000 0.468 236 E N 0.126 120.171 120.200 -0.258 0.000 2.442 236 E HA 0.057 4.407 4.350 0.000 0.000 0.195 236 E C 1.539 178.038 176.600 -0.167 0.000 1.030 236 E CA 1.240 57.480 56.400 -0.267 0.000 0.869 236 E CB -0.027 29.387 29.700 -0.476 0.000 0.857 236 E HN 0.439 nan 8.360 nan 0.000 0.505 237 S N -0.112 115.508 115.700 -0.135 0.000 2.506 237 S HA 0.149 4.619 4.470 0.000 0.000 0.230 237 S C 1.789 176.351 174.600 -0.064 0.000 1.066 237 S CA 0.175 58.322 58.200 -0.088 0.000 0.940 237 S CB -0.181 62.973 63.200 -0.076 0.000 0.818 237 S HN 0.392 nan 8.310 nan 0.000 0.518 238 I N 2.075 122.609 120.570 -0.061 0.000 2.335 238 I HA -0.228 3.942 4.170 0.000 0.000 0.251 238 I C 2.250 178.342 176.117 -0.042 0.000 1.129 238 I CA 1.633 62.907 61.300 -0.044 0.000 1.402 238 I CB -0.080 37.897 38.000 -0.040 0.000 1.069 238 I HN 0.199 nan 8.210 nan 0.000 0.424 239 E N 1.197 121.365 120.200 -0.054 0.000 2.077 239 E HA -0.256 4.095 4.350 0.000 0.000 0.193 239 E C 2.094 178.670 176.600 -0.040 0.000 0.989 239 E CA 1.540 57.912 56.400 -0.047 0.000 0.800 239 E CB -0.125 29.539 29.700 -0.061 0.000 0.746 239 E HN 0.506 nan 8.360 nan 0.000 0.452 240 E N -0.701 119.472 120.200 -0.044 0.000 2.158 240 E HA -0.099 4.251 4.350 0.000 0.000 0.191 240 E C 2.020 178.603 176.600 -0.028 0.000 0.982 240 E CA 0.422 56.801 56.400 -0.035 0.000 0.823 240 E CB -0.001 29.677 29.700 -0.037 0.000 0.766 240 E HN 0.217 nan 8.360 nan 0.000 0.468 241 I N 0.759 121.312 120.570 -0.029 0.000 2.127 241 I HA -0.313 3.857 4.170 0.000 0.000 0.241 241 I C 2.595 178.701 176.117 -0.019 0.000 1.075 241 I CA 1.218 62.504 61.300 -0.022 0.000 1.334 241 I CB -0.592 37.394 38.000 -0.022 0.000 1.040 241 I HN -0.006 nan 8.210 nan 0.000 0.405 242 S N -0.090 115.598 115.700 -0.020 0.000 2.365 242 S HA -0.314 4.157 4.470 0.000 0.000 0.225 242 S C 2.194 176.785 174.600 -0.015 0.000 1.039 242 S CA 1.946 60.136 58.200 -0.017 0.000 1.033 242 S CB -0.200 62.989 63.200 -0.018 0.000 0.887 242 S HN 0.229 nan 8.310 nan 0.000 0.447 243 K N 1.183 121.573 120.400 -0.017 0.000 2.026 243 K HA 0.177 4.497 4.320 0.000 0.000 0.208 243 K C 2.275 178.868 176.600 -0.013 0.000 1.048 243 K CA 1.364 57.643 56.287 -0.015 0.000 0.929 243 K CB -0.895 31.596 32.500 -0.016 0.000 0.713 243 K HN 0.404 nan 8.250 nan 0.000 0.439 244 A N 0.727 123.538 122.820 -0.014 0.000 1.902 244 A HA -0.217 4.103 4.320 0.000 0.000 0.217 244 A C 2.031 179.608 177.584 -0.010 0.000 1.181 244 A CA 2.115 54.145 52.037 -0.012 0.000 0.623 244 A CB -0.770 18.222 19.000 -0.013 0.000 0.818 244 A HN 0.382 nan 8.150 nan 0.000 0.443 245 N N -0.440 118.253 118.700 -0.011 0.000 2.244 245 N HA -0.152 4.588 4.740 0.000 0.000 0.183 245 N C 1.711 177.216 175.510 -0.008 0.000 1.016 245 N CA 1.561 54.606 53.050 -0.009 0.000 0.866 245 N CB -0.193 38.288 38.487 -0.010 0.000 0.980 245 N HN 0.709 nan 8.380 nan 0.000 0.430 246 E N 0.269 120.464 120.200 -0.009 0.000 2.072 246 E HA -0.134 4.216 4.350 0.000 0.000 0.190 246 E C 1.474 178.070 176.600 -0.007 0.000 0.982 246 E CA 0.878 57.274 56.400 -0.007 0.000 0.803 246 E CB 0.005 29.700 29.700 -0.008 0.000 0.755 246 E HN 0.411 nan 8.360 nan 0.000 0.453 247 E N 0.399 120.595 120.200 -0.007 0.000 2.077 247 E HA -0.198 4.152 4.350 0.000 0.000 0.193 247 E C 2.120 178.717 176.600 -0.006 0.000 0.989 247 E CA 1.180 57.576 56.400 -0.006 0.000 0.800 247 E CB -0.028 29.668 29.700 -0.007 0.000 0.746 247 E HN 0.349 nan 8.360 nan 0.000 0.452 248 I N 0.823 121.390 120.570 -0.006 0.000 2.163 248 I HA -0.271 3.899 4.170 0.000 0.000 0.243 248 I C 2.629 178.743 176.117 -0.005 0.000 1.085 248 I CA 1.523 62.820 61.300 -0.005 0.000 1.347 248 I CB -1.584 36.412 38.000 -0.006 0.000 1.044 248 I HN 0.198 nan 8.210 nan 0.000 0.408 249 T N 0.917 115.468 114.554 -0.005 0.000 2.746 249 T HA -0.165 4.185 4.350 0.000 0.000 0.267 249 T C 1.819 176.517 174.700 -0.004 0.000 1.039 249 T CA 1.656 63.753 62.100 -0.004 0.000 1.142 249 T CB -0.206 68.659 68.868 -0.005 0.000 0.866 249 T HN 0.315 nan 8.240 nan 0.000 0.444 250 N N -0.084 118.613 118.700 -0.004 0.000 2.084 250 N HA -0.106 4.634 4.740 0.000 0.000 0.190 250 N C 2.099 177.607 175.510 -0.003 0.000 1.030 250 N CA 1.154 54.202 53.050 -0.004 0.000 0.849 250 N CB -0.091 38.394 38.487 -0.004 0.000 1.012 250 N HN 0.475 nan 8.380 nan 0.000 0.423 251 Q N 0.848 120.646 119.800 -0.003 0.000 2.096 251 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 251 Q C 2.218 178.217 176.000 -0.003 0.000 0.982 251 Q CA 0.775 56.576 55.803 -0.003 0.000 0.850 251 Q CB -0.563 28.173 28.738 -0.003 0.000 0.901 251 Q HN 0.289 nan 8.270 nan 0.000 0.422 252 L N 0.345 121.566 121.223 -0.003 0.000 2.043 252 L HA -0.192 4.148 4.340 0.000 0.000 0.212 252 L C 2.218 179.086 176.870 -0.003 0.000 1.075 252 L CA 1.233 56.071 54.840 -0.003 0.000 0.752 252 L CB -0.742 41.315 42.059 -0.003 0.000 0.891 252 L HN 0.180 nan 8.230 nan 0.000 0.432 253 L N -1.077 120.144 121.223 -0.003 0.000 2.291 253 L HA -0.003 4.337 4.340 0.000 0.000 0.214 253 L C 2.202 179.071 176.870 -0.002 0.000 1.120 253 L CA 1.644 56.482 54.840 -0.002 0.000 0.799 253 L CB -0.953 41.104 42.059 -0.002 0.000 0.925 253 L HN 0.274 nan 8.230 nan 0.000 0.446 254 G N -0.893 107.905 108.800 -0.002 0.000 2.411 254 G HA2 -0.105 3.855 3.960 0.000 0.000 0.213 254 G HA3 -0.105 3.855 3.960 0.000 0.000 0.213 254 G C 1.479 176.378 174.900 -0.002 0.000 1.166 254 G CA 0.409 45.508 45.100 -0.002 0.000 0.802 254 G HN 0.231 nan 8.290 nan 0.000 0.533 255 I N 2.717 123.286 120.570 -0.002 0.000 2.163 255 I HA -0.196 3.974 4.170 0.000 0.000 0.243 255 I C 3.208 179.324 176.117 -0.002 0.000 1.085 255 I CA 1.890 63.189 61.300 -0.002 0.000 1.347 255 I CB -1.312 36.687 38.000 -0.002 0.000 1.044 255 I HN 0.347 nan 8.210 nan 0.000 0.408 256 S N 1.034 116.733 115.700 -0.002 0.000 2.374 256 S HA -0.268 4.202 4.470 0.000 0.000 0.227 256 S C 2.068 176.667 174.600 -0.001 0.000 1.037 256 S CA 1.364 59.563 58.200 -0.002 0.000 1.024 256 S CB -0.415 62.785 63.200 -0.002 0.000 0.861 256 S HN 0.205 nan 8.310 nan 0.000 0.456 257 K N 1.431 121.830 120.400 -0.001 0.000 1.991 257 K HA -0.014 4.306 4.320 0.000 0.000 0.212 257 K C 2.296 178.895 176.600 -0.001 0.000 1.049 257 K CA 1.876 58.163 56.287 -0.001 0.000 0.932 257 K CB -0.784 31.715 32.500 -0.001 0.000 0.717 257 K HN 0.391 nan 8.250 nan 0.000 0.441 258 E N -0.527 119.673 120.200 -0.001 0.000 2.160 258 E HA -0.152 4.198 4.350 0.000 0.000 0.195 258 E C 1.780 178.379 176.600 -0.001 0.000 0.991 258 E CA 1.193 57.593 56.400 -0.001 0.000 0.810 258 E CB -0.137 29.563 29.700 -0.001 0.000 0.742 258 E HN 0.159 nan 8.360 nan 0.000 0.466 259 M N 0.662 120.262 119.600 -0.001 0.000 2.067 259 M HA -0.134 4.346 4.480 0.000 0.000 0.260 259 M C 1.105 177.405 176.300 -0.001 0.000 1.069 259 M CA 1.631 56.931 55.300 -0.001 0.000 1.117 259 M CB -0.453 32.147 32.600 -0.001 0.000 1.334 259 M HN -0.009 nan 8.290 nan 0.000 0.407 260 D N -0.572 119.828 120.400 -0.001 0.000 2.351 260 D HA -0.103 4.537 4.640 0.000 0.000 0.216 260 D C 1.432 177.731 176.300 -0.001 0.000 0.968 260 D CA 0.788 54.788 54.000 -0.001 0.000 0.899 260 D CB -0.549 40.251 40.800 -0.001 0.000 0.907 260 D HN 0.590 nan 8.370 nan 0.000 0.514 261 N N -0.168 118.532 118.700 -0.001 0.000 2.368 261 N HA 0.060 4.800 4.740 0.000 0.000 0.176 261 N C 1.802 177.312 175.510 -0.001 0.000 1.021 261 N CA 0.087 53.137 53.050 -0.001 0.000 0.888 261 N CB 0.417 38.904 38.487 -0.001 0.000 0.995 261 N HN 0.136 nan 8.380 nan 0.000 0.437 262 I N 0.848 121.418 120.570 -0.001 0.000 2.394 262 I HA -0.203 3.967 4.170 0.000 0.000 0.251 262 I C 2.110 178.226 176.117 -0.001 0.000 1.136 262 I CA 0.771 62.071 61.300 -0.001 0.000 1.425 262 I CB -0.155 37.844 38.000 -0.001 0.000 1.079 262 I HN 0.049 nan 8.210 nan 0.000 0.425 263 S N 0.375 116.075 115.700 -0.001 0.000 2.353 263 S HA -0.192 4.278 4.470 0.000 0.000 0.222 263 S C 2.079 176.679 174.600 -0.000 0.000 1.035 263 S CA 2.096 60.296 58.200 -0.001 0.000 1.025 263 S CB -0.387 62.812 63.200 -0.001 0.000 0.902 263 S HN 0.455 nan 8.310 nan 0.000 0.440 264 T N 2.048 116.602 114.554 -0.001 0.000 2.652 264 T HA -0.099 4.252 4.350 0.000 0.000 0.267 264 T C 2.018 176.718 174.700 -0.000 0.000 1.039 264 T CA 1.408 63.508 62.100 -0.000 0.000 1.153 264 T CB -0.264 68.604 68.868 -0.000 0.000 0.863 264 T HN 0.148 nan 8.240 nan 0.000 0.428 265 R N 0.767 121.267 120.500 -0.000 0.000 2.096 265 R HA 0.089 4.429 4.340 0.000 0.000 0.235 265 R C 2.316 178.616 176.300 -0.000 0.000 1.127 265 R CA 0.737 56.837 56.100 -0.000 0.000 0.968 265 R CB -0.972 29.328 30.300 -0.000 0.000 0.861 265 R HN 0.338 nan 8.270 nan 0.000 0.440 266 I N 0.619 121.188 120.570 -0.000 0.000 2.226 266 I HA -0.200 3.970 4.170 0.000 0.000 0.245 266 I C 1.968 178.085 176.117 -0.000 0.000 1.100 266 I CA 1.327 62.627 61.300 -0.000 0.000 1.374 266 I CB -0.801 37.199 38.000 -0.000 0.000 1.057 266 I HN 0.144 nan 8.210 nan 0.000 0.413 267 E N 0.521 120.721 120.200 -0.000 0.000 2.085 267 E HA -0.208 4.142 4.350 0.000 0.000 0.194 267 E C 2.447 179.047 176.600 -0.000 0.000 0.994 267 E CA 1.653 58.053 56.400 -0.000 0.000 0.801 267 E CB -0.216 29.484 29.700 -0.000 0.000 0.743 267 E HN 0.228 nan 8.360 nan 0.000 0.453 268 S N -0.849 114.851 115.700 -0.000 0.000 2.383 268 S HA -0.065 4.405 4.470 0.000 0.000 0.227 268 S C 1.790 176.390 174.600 -0.000 0.000 1.026 268 S CA 0.918 59.118 58.200 -0.000 0.000 0.981 268 S CB -0.200 63.000 63.200 -0.000 0.000 0.818 268 S HN 0.253 nan 8.310 nan 0.000 0.472 269 I N 1.066 121.636 120.570 -0.000 0.000 2.252 269 I HA -0.086 4.084 4.170 0.000 0.000 0.245 269 I C 2.652 178.769 176.117 -0.000 0.000 1.102 269 I CA 1.178 62.477 61.300 -0.000 0.000 1.385 269 I CB -1.513 36.487 38.000 -0.000 0.000 1.064 269 I HN 0.374 nan 8.210 nan 0.000 0.414 270 S N 0.924 116.624 115.700 -0.000 0.000 2.370 270 S HA -0.174 4.296 4.470 0.000 0.000 0.226 270 S C 2.272 176.872 174.600 0.000 0.000 1.033 270 S CA 1.581 59.781 58.200 -0.000 0.000 1.011 270 S CB -0.144 63.056 63.200 -0.000 0.000 0.852 270 S HN 0.475 nan 8.310 nan 0.000 0.457 271 A N 0.863 123.683 122.820 0.000 0.000 1.865 271 A HA -0.076 4.244 4.320 0.000 0.000 0.217 271 A C 2.457 180.041 177.584 0.000 0.000 1.191 271 A CA 2.295 54.332 52.037 0.000 0.000 0.623 271 A CB -1.423 17.577 19.000 0.000 0.000 0.826 271 A HN 0.581 nan 8.150 nan 0.000 0.444 272 S N -0.559 115.141 115.700 0.000 0.000 2.387 272 S HA -0.161 4.309 4.470 0.000 0.000 0.230 272 S C 1.880 176.480 174.600 0.000 0.000 1.035 272 S CA 1.506 59.706 58.200 0.000 0.000 1.014 272 S CB -0.535 62.665 63.200 0.000 0.000 0.836 272 S HN 0.367 nan 8.310 nan 0.000 0.466 273 V N 1.933 121.847 119.914 0.000 0.000 2.295 273 V HA -0.173 3.948 4.120 0.000 0.000 0.246 273 V C 2.591 178.685 176.094 0.000 0.000 1.049 273 V CA 1.475 63.775 62.300 0.000 0.000 1.024 273 V CB -0.631 31.192 31.823 0.000 0.000 0.648 273 V HN 0.438 nan 8.190 nan 0.000 0.447 274 Q N -0.252 119.548 119.800 0.000 0.000 2.119 274 Q HA -0.217 4.123 4.340 0.000 0.000 0.201 274 Q C 2.214 178.215 176.000 0.000 0.000 0.972 274 Q CA 1.573 57.376 55.803 0.000 0.000 0.847 274 Q CB -0.370 28.368 28.738 0.000 0.000 0.903 274 Q HN 0.667 nan 8.270 nan 0.000 0.433 275 E N 0.477 120.677 120.200 0.000 0.000 2.077 275 E HA -0.104 4.247 4.350 0.000 0.000 0.193 275 E C 1.843 178.443 176.600 0.001 0.000 0.989 275 E CA 1.638 58.038 56.400 0.001 0.000 0.800 275 E CB -0.142 29.558 29.700 0.001 0.000 0.746 275 E HN 0.289 nan 8.360 nan 0.000 0.452 276 T N -0.396 114.158 114.554 0.001 0.000 2.708 276 T HA -0.124 4.226 4.350 0.000 0.000 0.266 276 T C 1.815 176.515 174.700 0.001 0.000 1.037 276 T CA 1.818 63.918 62.100 0.001 0.000 1.146 276 T CB -0.654 68.214 68.868 0.001 0.000 0.865 276 T HN 0.238 nan 8.240 nan 0.000 0.435 277 T N 2.146 116.701 114.554 0.001 0.000 2.684 277 T HA -0.099 4.251 4.350 0.000 0.000 0.267 277 T C 2.384 177.084 174.700 0.001 0.000 1.036 277 T CA 1.299 63.399 62.100 0.001 0.000 1.148 277 T CB -0.605 68.263 68.868 0.001 0.000 0.863 277 T HN 0.442 nan 8.240 nan 0.000 0.436 278 A N 1.423 124.243 122.820 0.001 0.000 1.877 278 A HA 0.113 4.433 4.320 0.000 0.000 0.216 278 A C 2.667 180.252 177.584 0.001 0.000 1.186 278 A CA 1.910 53.948 52.037 0.001 0.000 0.620 278 A CB -1.435 17.565 19.000 0.001 0.000 0.822 278 A HN 0.515 nan 8.150 nan 0.000 0.443 279 G N -0.960 107.841 108.800 0.001 0.000 2.446 279 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 279 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 279 G C 1.937 176.837 174.900 0.001 0.000 1.168 279 G CA 1.527 46.628 45.100 0.001 0.000 0.771 279 G HN 0.579 nan 8.290 nan 0.000 0.551 280 S N -0.219 115.481 115.700 0.001 0.000 2.419 280 S HA -0.076 4.394 4.470 0.000 0.000 0.233 280 S C 2.142 176.743 174.600 0.001 0.000 1.016 280 S CA 1.797 59.997 58.200 0.001 0.000 0.974 280 S CB -0.199 63.002 63.200 0.001 0.000 0.786 280 S HN 0.590 nan 8.310 nan 0.000 0.492 281 E N 0.728 120.929 120.200 0.001 0.000 2.016 281 E HA -0.144 4.206 4.350 0.000 0.000 0.190 281 E C 2.168 178.769 176.600 0.002 0.000 0.985 281 E CA 1.325 57.726 56.400 0.001 0.000 0.802 281 E CB -0.174 29.527 29.700 0.001 0.000 0.762 281 E HN 0.806 nan 8.360 nan 0.000 0.448 282 E N 0.698 120.899 120.200 0.002 0.000 2.209 282 E HA -0.210 4.140 4.350 0.000 0.000 0.196 282 E C 2.011 178.613 176.600 0.002 0.000 0.993 282 E CA 0.776 57.177 56.400 0.002 0.000 0.819 282 E CB -0.218 29.483 29.700 0.002 0.000 0.745 282 E HN 0.281 nan 8.360 nan 0.000 0.477 283 I N 1.795 122.367 120.570 0.002 0.000 2.264 283 I HA -0.203 3.967 4.170 0.000 0.000 0.248 283 I C 2.259 178.377 176.117 0.002 0.000 1.111 283 I CA 1.051 62.352 61.300 0.002 0.000 1.382 283 I CB -0.990 37.012 38.000 0.002 0.000 1.060 283 I HN 0.130 nan 8.210 nan 0.000 0.418 284 S N 0.359 116.061 115.700 0.002 0.000 2.371 284 S HA -0.097 4.373 4.470 0.000 0.000 0.224 284 S C 2.239 176.840 174.600 0.003 0.000 1.029 284 S CA 1.296 59.498 58.200 0.002 0.000 0.978 284 S CB -0.011 63.190 63.200 0.002 0.000 0.833 284 S HN 0.385 nan 8.310 nan 0.000 0.466 285 S N 1.696 117.398 115.700 0.003 0.000 2.359 285 S HA -0.114 4.357 4.470 0.000 0.000 0.224 285 S C 2.235 176.838 174.600 0.004 0.000 1.035 285 S CA 1.123 59.325 58.200 0.003 0.000 1.018 285 S CB -0.516 62.686 63.200 0.003 0.000 0.876 285 S HN 0.599 nan 8.310 nan 0.000 0.448 286 A N 0.634 123.457 122.820 0.004 0.000 1.877 286 A HA -0.149 4.172 4.320 0.000 0.000 0.216 286 A C 2.300 179.887 177.584 0.005 0.000 1.186 286 A CA 2.280 54.320 52.037 0.005 0.000 0.620 286 A CB -1.478 17.525 19.000 0.005 0.000 0.822 286 A HN 0.479 nan 8.150 nan 0.000 0.443 287 T N -0.838 113.719 114.554 0.004 0.000 2.684 287 T HA -0.199 4.151 4.350 0.000 0.000 0.267 287 T C 2.045 176.748 174.700 0.005 0.000 1.036 287 T CA 2.045 64.148 62.100 0.004 0.000 1.148 287 T CB -0.276 68.594 68.868 0.003 0.000 0.863 287 T HN 0.565 nan 8.240 nan 0.000 0.436 288 K N 0.557 120.960 120.400 0.004 0.000 2.057 288 K HA -0.139 4.181 4.320 0.000 0.000 0.207 288 K C 2.380 178.983 176.600 0.006 0.000 1.049 288 K CA 1.452 57.741 56.287 0.004 0.000 0.931 288 K CB -0.408 32.093 32.500 0.003 0.000 0.714 288 K HN 0.332 nan 8.250 nan 0.000 0.440 289 N N 1.290 119.994 118.700 0.007 0.000 2.104 289 N HA -0.176 4.564 4.740 0.000 0.000 0.190 289 N C 1.905 177.422 175.510 0.012 0.000 1.024 289 N CA 1.435 54.490 53.050 0.010 0.000 0.853 289 N CB -0.102 38.390 38.487 0.009 0.000 1.008 289 N HN 0.277 nan 8.380 nan 0.000 0.424 290 I N 0.946 121.522 120.570 0.010 0.000 2.286 290 I HA -0.175 3.995 4.170 0.000 0.000 0.245 290 I C 2.497 178.621 176.117 0.012 0.000 1.104 290 I CA 0.832 62.139 61.300 0.012 0.000 1.397 290 I CB -0.350 37.656 38.000 0.010 0.000 1.072 290 I HN 0.105 nan 8.210 nan 0.000 0.417 291 A N 0.604 123.428 122.820 0.008 0.000 1.940 291 A HA -0.249 4.071 4.320 0.000 0.000 0.219 291 A C 1.906 179.493 177.584 0.005 0.000 1.176 291 A CA 2.172 54.212 52.037 0.006 0.000 0.631 291 A CB -0.549 18.453 19.000 0.003 0.000 0.814 291 A HN 0.329 nan 8.150 nan 0.000 0.446 292 D N -0.378 120.026 120.400 0.007 0.000 2.077 292 D HA -0.054 4.586 4.640 0.000 0.000 0.196 292 D C 2.381 178.690 176.300 0.015 0.000 0.986 292 D CA 1.594 55.598 54.000 0.007 0.000 0.829 292 D CB -0.504 40.300 40.800 0.008 0.000 0.983 292 D HN 0.334 nan 8.370 nan 0.000 0.453 293 S N 0.504 116.219 115.700 0.025 0.000 2.374 293 S HA -0.230 4.240 4.470 0.000 0.000 0.227 293 S C 2.041 176.669 174.600 0.045 0.000 1.037 293 S CA 1.396 59.621 58.200 0.042 0.000 1.024 293 S CB -0.379 62.844 63.200 0.038 0.000 0.861 293 S HN 0.380 nan 8.310 nan 0.000 0.456 294 A N 1.298 124.135 122.820 0.030 0.000 1.858 294 A HA -0.176 4.144 4.320 0.000 0.000 0.216 294 A C 2.137 179.733 177.584 0.020 0.000 1.190 294 A CA 1.494 53.548 52.037 0.028 0.000 0.617 294 A CB -0.827 18.183 19.000 0.018 0.000 0.827 294 A HN 0.417 nan 8.150 nan 0.000 0.443 295 Q N -0.702 119.100 119.800 0.004 0.000 2.047 295 Q HA -0.329 4.011 4.340 0.000 0.000 0.211 295 Q C 2.315 178.291 176.000 -0.041 0.000 1.005 295 Q CA 2.572 58.365 55.803 -0.018 0.000 0.866 295 Q CB -0.344 28.380 28.738 -0.023 0.000 0.938 295 Q HN 0.836 nan 8.270 nan 0.000 0.414 296 Q N -0.873 118.904 119.800 -0.037 0.000 2.061 296 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 296 Q C 1.907 177.876 176.000 -0.053 0.000 0.984 296 Q CA 1.707 57.451 55.803 -0.098 0.000 0.846 296 Q CB -0.160 28.581 28.738 0.005 0.000 0.902 296 Q HN 0.456 nan 8.270 nan 0.000 0.421 297 A N 0.337 123.228 122.820 0.118 0.000 1.972 297 A HA -0.131 4.189 4.320 0.000 0.000 0.219 297 A C 2.187 179.840 177.584 0.115 0.000 1.169 297 A CA 1.555 53.723 52.037 0.218 0.000 0.635 297 A CB -0.784 18.303 19.000 0.145 0.000 0.810 297 A HN 0.528 nan 8.150 nan 0.000 0.446 298 A N -0.851 121.986 122.820 0.028 0.000 1.933 298 A HA -0.044 4.276 4.320 0.000 0.000 0.218 298 A C 2.442 180.007 177.584 -0.031 0.000 1.175 298 A CA 1.974 54.013 52.037 0.003 0.000 0.628 298 A CB -0.732 18.261 19.000 -0.013 0.000 0.814 298 A HN 0.433 nan 8.150 nan 0.000 0.444 299 S N -0.941 114.686 115.700 -0.122 0.000 2.338 299 S HA -0.083 4.387 4.470 0.000 0.000 0.218 299 S C 1.611 176.115 174.600 -0.161 0.000 1.032 299 S CA 1.365 59.442 58.200 -0.205 0.000 0.999 299 S CB -0.575 62.395 63.200 -0.383 0.000 0.905 299 S HN 0.590 nan 8.310 nan 0.000 0.439 300 F N 1.806 121.756 119.950 -0.000 0.000 2.147 300 F HA -0.250 4.277 4.527 0.000 0.000 0.301 300 F C 2.539 178.339 175.800 -0.000 0.000 1.084 300 F CA 0.839 58.839 58.000 -0.000 0.000 1.268 300 F CB -0.385 38.615 39.000 -0.000 0.000 1.009 300 F HN 0.225 nan 8.300 nan 0.000 0.486 301 A N -0.224 122.698 122.820 0.168 0.000 1.969 301 A HA -0.172 4.148 4.320 0.000 0.000 0.218 301 A C 1.790 179.411 177.584 0.061 0.000 1.169 301 A CA 1.903 53.998 52.037 0.097 0.000 0.635 301 A CB -0.604 18.436 19.000 0.067 0.000 0.810 301 A HN 0.256 nan 8.150 nan 0.000 0.445 302 D N -0.736 119.686 120.400 0.037 0.000 2.097 302 D HA -0.169 4.471 4.640 0.000 0.000 0.197 302 D C 2.070 178.385 176.300 0.026 0.000 0.984 302 D CA 1.544 55.553 54.000 0.015 0.000 0.826 302 D CB -0.494 40.298 40.800 -0.012 0.000 0.973 302 D HN 0.689 nan 8.370 nan 0.000 0.460 303 Q N 0.517 120.341 119.800 0.040 0.000 2.181 303 Q HA -0.131 4.209 4.340 0.000 0.000 0.205 303 Q C 1.804 177.842 176.000 0.063 0.000 0.980 303 Q CA 1.304 57.141 55.803 0.056 0.000 0.862 303 Q CB 0.062 28.861 28.738 0.101 0.000 0.905 303 Q HN 0.048 nan 8.270 nan 0.000 0.429 304 S N -0.220 115.523 115.700 0.073 0.000 2.357 304 S HA -0.081 4.389 4.470 0.000 0.000 0.221 304 S C 1.879 176.500 174.600 0.035 0.000 1.031 304 S CA 1.489 59.722 58.200 0.055 0.000 0.982 304 S CB -0.227 63.008 63.200 0.059 0.000 0.853 304 S HN 0.489 nan 8.310 nan 0.000 0.458 305 T N 1.828 116.400 114.554 0.031 0.000 2.867 305 T HA -0.082 4.268 4.350 0.000 0.000 0.268 305 T C 1.881 176.591 174.700 0.017 0.000 1.057 305 T CA 1.081 63.193 62.100 0.021 0.000 1.136 305 T CB -0.225 68.653 68.868 0.017 0.000 0.874 305 T HN 0.322 nan 8.240 nan 0.000 0.466 306 Q N 0.328 120.139 119.800 0.018 0.000 2.124 306 Q HA 0.048 4.388 4.340 0.000 0.000 0.202 306 Q C 2.031 178.040 176.000 0.015 0.000 0.977 306 Q CA 1.118 56.929 55.803 0.014 0.000 0.850 306 Q CB -0.312 28.434 28.738 0.014 0.000 0.901 306 Q HN 0.483 nan 8.270 nan 0.000 0.429 307 L N -0.756 120.478 121.223 0.019 0.000 2.478 307 L HA 0.007 4.347 4.340 0.000 0.000 0.223 307 L C 1.991 178.869 176.870 0.013 0.000 1.140 307 L CA 0.491 55.341 54.840 0.017 0.000 0.842 307 L CB -0.268 41.803 42.059 0.021 0.000 0.953 307 L HN 0.163 nan 8.230 nan 0.000 0.452 308 A N -0.523 122.305 122.820 0.013 0.000 2.132 308 A HA -0.052 4.268 4.320 0.000 0.000 0.213 308 A C 2.194 179.783 177.584 0.008 0.000 1.154 308 A CA 0.713 52.757 52.037 0.011 0.000 0.753 308 A CB -0.032 18.975 19.000 0.011 0.000 0.826 308 A HN 0.120 nan 8.150 nan 0.000 0.469 309 K N 0.026 120.431 120.400 0.008 0.000 2.044 309 K HA -0.011 4.309 4.320 0.000 0.000 0.204 309 K C 1.937 178.540 176.600 0.006 0.000 1.049 309 K CA 1.540 57.831 56.287 0.007 0.000 0.945 309 K CB -0.100 32.403 32.500 0.006 0.000 0.724 309 K HN 0.495 nan 8.250 nan 0.000 0.440 310 E N -0.016 120.188 120.200 0.007 0.000 2.072 310 E HA -0.022 4.328 4.350 0.000 0.000 0.190 310 E C 1.700 178.303 176.600 0.006 0.000 0.982 310 E CA 1.109 57.512 56.400 0.006 0.000 0.803 310 E CB -0.138 29.566 29.700 0.007 0.000 0.755 310 E HN 0.268 nan 8.360 nan 0.000 0.453 311 A N 0.176 123.000 122.820 0.006 0.000 1.986 311 A HA -0.134 4.186 4.320 0.000 0.000 0.220 311 A C 2.312 179.898 177.584 0.004 0.000 1.171 311 A CA 1.861 53.901 52.037 0.005 0.000 0.640 311 A CB -1.106 17.897 19.000 0.006 0.000 0.811 311 A HN 0.419 nan 8.150 nan 0.000 0.451 312 G N -1.153 107.649 108.800 0.004 0.000 2.492 312 G HA2 -0.023 3.937 3.960 0.000 0.000 0.214 312 G HA3 -0.023 3.937 3.960 0.000 0.000 0.214 312 G C 1.099 176.001 174.900 0.003 0.000 1.147 312 G CA 0.969 46.071 45.100 0.004 0.000 0.809 312 G HN 0.421 nan 8.290 nan 0.000 0.533 313 D N 1.354 121.757 120.400 0.004 0.000 2.078 313 D HA -0.020 4.620 4.640 0.000 0.000 0.193 313 D C 2.783 179.084 176.300 0.003 0.000 0.990 313 D CA 1.364 55.366 54.000 0.003 0.000 0.827 313 D CB -0.398 40.404 40.800 0.003 0.000 0.975 313 D HN 0.232 nan 8.370 nan 0.000 0.451 314 A N -0.038 122.783 122.820 0.003 0.000 2.178 314 A HA -0.076 4.244 4.320 0.000 0.000 0.218 314 A C 2.109 179.694 177.584 0.002 0.000 1.157 314 A CA 0.823 52.861 52.037 0.003 0.000 0.689 314 A CB -0.488 18.514 19.000 0.003 0.000 0.787 314 A HN 0.255 nan 8.150 nan 0.000 0.465 315 L N -2.190 119.035 121.223 0.002 0.000 2.408 315 L HA 0.091 4.431 4.340 0.000 0.000 0.215 315 L C 2.042 178.913 176.870 0.001 0.000 1.081 315 L CA 0.624 55.465 54.840 0.002 0.000 0.840 315 L CB -0.144 41.916 42.059 0.002 0.000 1.002 315 L HN 0.102 nan 8.230 nan 0.000 0.468 316 K N 0.291 120.692 120.400 0.001 0.000 2.555 316 K HA -0.064 4.257 4.320 0.000 0.000 0.193 316 K C 1.899 178.500 176.600 0.001 0.000 1.032 316 K CA 0.710 56.998 56.287 0.001 0.000 1.004 316 K CB 0.068 32.569 32.500 0.001 0.000 0.804 316 K HN -0.050 nan 8.250 nan 0.000 0.496 317 K N -0.734 119.667 120.400 0.001 0.000 2.313 317 K HA 0.126 4.446 4.320 0.000 0.000 0.197 317 K C 1.534 178.135 176.600 0.001 0.000 1.061 317 K CA 0.336 56.624 56.287 0.001 0.000 0.980 317 K CB 0.149 32.649 32.500 0.001 0.000 0.888 317 K HN -0.013 nan 8.250 nan 0.000 0.502 318 V N 2.790 122.704 119.914 0.001 0.000 2.548 318 V HA -0.155 3.965 4.120 0.000 0.000 0.249 318 V C 2.157 178.251 176.094 0.000 0.000 1.055 318 V CA 1.237 63.538 62.300 0.000 0.000 1.065 318 V CB -0.248 31.575 31.823 0.001 0.000 0.681 318 V HN 0.335 nan 8.190 nan 0.000 0.462 319 I N -2.166 118.404 120.570 -0.000 0.000 2.439 319 I HA -0.089 4.081 4.170 0.000 0.000 0.251 319 I C 2.203 178.319 176.117 -0.001 0.000 1.139 319 I CA 1.635 62.934 61.300 -0.000 0.000 1.438 319 I CB -0.518 37.481 38.000 -0.000 0.000 1.085 319 I HN 0.201 nan 8.210 nan 0.000 0.427 320 E N 0.977 121.177 120.200 -0.001 0.000 2.170 320 E HA -0.050 4.300 4.350 0.000 0.000 0.191 320 E C 2.186 178.785 176.600 -0.001 0.000 0.981 320 E CA 0.700 57.099 56.400 -0.001 0.000 0.830 320 E CB -0.094 29.606 29.700 -0.001 0.000 0.775 320 E HN 0.342 nan 8.360 nan 0.000 0.470 321 V N -0.070 119.844 119.914 -0.001 0.000 2.358 321 V HA -0.239 3.881 4.120 0.000 0.000 0.246 321 V C 1.913 178.006 176.094 -0.001 0.000 1.047 321 V CA 2.222 64.522 62.300 -0.001 0.000 1.035 321 V CB -0.356 31.467 31.823 -0.000 0.000 0.658 321 V HN 0.346 nan 8.190 nan 0.000 0.452 322 T N 1.276 115.830 114.554 -0.001 0.000 2.622 322 T HA -0.230 4.121 4.350 0.000 0.000 0.266 322 T C 1.827 176.526 174.700 -0.003 0.000 1.047 322 T CA 2.201 64.300 62.100 -0.002 0.000 1.159 322 T CB -0.305 68.562 68.868 -0.001 0.000 0.863 322 T HN 0.705 nan 8.240 nan 0.000 0.422 323 R N 1.468 121.967 120.500 -0.003 0.000 2.193 323 R HA 0.086 4.426 4.340 0.000 0.000 0.229 323 R C 2.280 178.577 176.300 -0.004 0.000 1.110 323 R CA 1.872 57.970 56.100 -0.003 0.000 0.988 323 R CB -1.340 28.959 30.300 -0.003 0.000 0.871 323 R HN 0.422 nan 8.270 nan 0.000 0.458 324 M N 0.967 120.565 119.600 -0.003 0.000 2.123 324 M HA 0.233 4.713 4.480 0.000 0.000 0.263 324 M C 2.359 178.656 176.300 -0.005 0.000 1.069 324 M CA 2.063 57.361 55.300 -0.004 0.000 1.133 324 M CB -1.209 31.390 32.600 -0.003 0.000 1.356 324 M HN 0.397 nan 8.290 nan 0.000 0.415 325 I N -0.042 120.526 120.570 -0.004 0.000 2.676 325 I HA -0.082 4.088 4.170 0.000 0.000 0.259 325 I C 2.333 178.446 176.117 -0.006 0.000 1.194 325 I CA 1.894 63.191 61.300 -0.004 0.000 1.473 325 I CB -0.373 37.625 38.000 -0.003 0.000 1.096 325 I HN 0.340 nan 8.210 nan 0.000 0.443 326 S N 0.925 116.621 115.700 -0.006 0.000 2.383 326 S HA -0.146 4.324 4.470 0.000 0.000 0.227 326 S C 1.841 176.435 174.600 -0.009 0.000 1.026 326 S CA 1.540 59.736 58.200 -0.007 0.000 0.981 326 S CB -0.557 62.639 63.200 -0.006 0.000 0.818 326 S HN 0.639 nan 8.310 nan 0.000 0.472 327 N N 1.001 119.696 118.700 -0.009 0.000 2.333 327 N HA 0.077 4.817 4.740 0.000 0.000 0.178 327 N C 1.511 177.013 175.510 -0.014 0.000 1.018 327 N CA 0.848 53.892 53.050 -0.011 0.000 0.882 327 N CB -0.194 38.287 38.487 -0.010 0.000 0.984 327 N HN 0.144 nan 8.380 nan 0.000 0.434 328 S N -0.372 115.321 115.700 -0.012 0.000 2.447 328 S HA 0.033 4.504 4.470 0.000 0.000 0.233 328 S C 1.806 176.396 174.600 -0.017 0.000 1.006 328 S CA 0.847 59.039 58.200 -0.013 0.000 0.957 328 S CB -0.187 63.008 63.200 -0.008 0.000 0.773 328 S HN 0.543 nan 8.310 nan 0.000 0.507 329 A N 1.166 123.977 122.820 -0.015 0.000 2.021 329 A HA 0.125 4.445 4.320 0.000 0.000 0.216 329 A C 2.005 179.575 177.584 -0.024 0.000 1.163 329 A CA 0.956 52.983 52.037 -0.017 0.000 0.676 329 A CB -0.216 18.776 19.000 -0.013 0.000 0.818 329 A HN 0.291 nan 8.150 nan 0.000 0.453 330 K N 0.362 120.748 120.400 -0.024 0.000 2.155 330 K HA -0.074 4.246 4.320 0.000 0.000 0.203 330 K C 1.225 177.801 176.600 -0.040 0.000 1.052 330 K CA 1.257 57.527 56.287 -0.028 0.000 0.948 330 K CB -0.085 32.402 32.500 -0.023 0.000 0.728 330 K HN 0.361 nan 8.250 nan 0.000 0.448 331 D N -0.240 120.136 120.400 -0.039 0.000 2.182 331 D HA -0.138 4.502 4.640 0.000 0.000 0.201 331 D C 1.641 177.893 176.300 -0.079 0.000 0.986 331 D CA 1.083 55.052 54.000 -0.051 0.000 0.847 331 D CB 0.045 40.822 40.800 -0.039 0.000 0.942 331 D HN 0.007 nan 8.370 nan 0.000 0.467 332 V N 0.902 120.774 119.914 -0.071 0.000 2.488 332 V HA -0.108 4.012 4.120 0.000 0.000 0.246 332 V C 2.417 178.441 176.094 -0.117 0.000 1.046 332 V CA 1.003 63.247 62.300 -0.094 0.000 1.053 332 V CB -0.291 31.498 31.823 -0.056 0.000 0.679 332 V HN 0.070 nan 8.190 nan 0.000 0.458 333 E N 1.196 121.347 120.200 -0.082 0.000 2.110 333 E HA -0.261 4.090 4.350 0.000 0.000 0.193 333 E C 2.376 178.912 176.600 -0.108 0.000 0.988 333 E CA 1.624 57.978 56.400 -0.076 0.000 0.804 333 E CB -0.074 29.598 29.700 -0.048 0.000 0.745 333 E HN 0.601 nan 8.360 nan 0.000 0.458 334 R N 0.376 120.809 120.500 -0.111 0.000 2.081 334 R HA -0.085 4.255 4.340 0.000 0.000 0.235 334 R C 2.258 178.427 176.300 -0.217 0.000 1.131 334 R CA 1.765 57.791 56.100 -0.122 0.000 0.960 334 R CB -1.055 29.191 30.300 -0.092 0.000 0.856 334 R HN 0.011 nan 8.270 nan 0.000 0.436 335 V N 0.279 120.011 119.914 -0.303 0.000 2.237 335 V HA -0.213 3.907 4.120 0.000 0.000 0.245 335 V C 2.362 177.898 176.094 -0.930 0.000 1.046 335 V CA 1.953 63.882 62.300 -0.619 0.000 1.007 335 V CB -0.414 31.104 31.823 -0.509 0.000 0.638 335 V HN 0.293 nan 8.190 nan 0.000 0.445 336 V N -0.177 119.423 119.914 -0.523 0.000 2.568 336 V HA -0.294 3.826 4.120 0.000 0.000 0.253 336 V C 2.350 178.368 176.094 -0.126 0.000 1.072 336 V CA 2.291 64.439 62.300 -0.254 0.000 1.084 336 V CB -0.622 31.154 31.823 -0.078 0.000 0.676 336 V HN 0.668 nan 8.190 nan 0.000 0.469 337 E N -0.138 119.973 120.200 -0.147 0.000 2.112 337 E HA -0.125 4.225 4.350 0.000 0.000 0.190 337 E C 2.281 178.862 176.600 -0.031 0.000 0.979 337 E CA 1.046 57.409 56.400 -0.061 0.000 0.814 337 E CB 0.016 29.682 29.700 -0.057 0.000 0.762 337 E HN 0.579 nan 8.360 nan 0.000 0.460 338 S N -0.132 115.512 115.700 -0.093 0.000 2.428 338 S HA -0.023 4.447 4.470 0.000 0.000 0.230 338 S C 1.438 176.163 174.600 0.209 0.000 1.014 338 S CA 0.553 58.759 58.200 0.011 0.000 0.957 338 S CB -0.155 63.022 63.200 -0.039 0.000 0.784 338 S HN 0.318 nan 8.310 nan 0.000 0.499 339 F N 1.574 121.532 119.950 0.013 0.000 2.149 339 F HA -0.073 4.454 4.527 0.000 0.000 0.294 339 F C 2.836 178.644 175.800 0.014 0.000 1.095 339 F CA 0.383 58.392 58.000 0.014 0.000 1.276 339 F CB -0.321 38.685 39.000 0.011 0.000 1.023 339 F HN 0.174 nan 8.300 nan 0.000 0.480 340 Q N 0.714 120.638 119.800 0.207 0.000 2.061 340 Q HA -0.255 4.086 4.340 0.000 0.000 0.204 340 Q C 2.193 178.243 176.000 0.083 0.000 0.984 340 Q CA 1.702 57.572 55.803 0.112 0.000 0.846 340 Q CB -0.236 28.543 28.738 0.069 0.000 0.902 340 Q HN 0.297 nan 8.270 nan 0.000 0.421 341 K N 0.142 120.589 120.400 0.079 0.000 2.103 341 K HA -0.097 4.223 4.320 0.000 0.000 0.204 341 K C 1.933 178.578 176.600 0.076 0.000 1.052 341 K CA 1.382 57.704 56.287 0.058 0.000 0.945 341 K CB -0.249 32.278 32.500 0.046 0.000 0.722 341 K HN 0.250 nan 8.250 nan 0.000 0.443 342 G N 0.148 109.017 108.800 0.116 0.000 2.509 342 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 342 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 342 G C 1.372 176.330 174.900 0.096 0.000 1.124 342 G CA 0.735 45.908 45.100 0.122 0.000 0.776 342 G HN 0.436 nan 8.290 nan 0.000 0.547 343 A N 0.158 123.027 122.820 0.081 0.000 2.063 343 A HA 0.305 4.625 4.320 0.000 0.000 0.211 343 A C 1.989 179.594 177.584 0.036 0.000 1.177 343 A CA 0.901 52.971 52.037 0.055 0.000 0.759 343 A CB 0.102 19.131 19.000 0.048 0.000 0.857 343 A HN 0.357 nan 8.150 nan 0.000 0.468 344 E N -0.259 119.957 120.200 0.026 0.000 2.170 344 E HA -0.080 4.270 4.350 0.000 0.000 0.191 344 E C 1.676 178.252 176.600 -0.041 0.000 0.981 344 E CA 0.607 57.004 56.400 -0.005 0.000 0.830 344 E CB 0.026 29.723 29.700 -0.005 0.000 0.775 344 E HN 0.651 nan 8.360 nan 0.000 0.470 345 E N 0.482 120.669 120.200 -0.022 0.000 2.112 345 E HA -0.131 4.219 4.350 0.000 0.000 0.190 345 E C 1.915 178.447 176.600 -0.113 0.000 0.979 345 E CA 0.358 56.707 56.400 -0.084 0.000 0.814 345 E CB 0.129 29.847 29.700 0.029 0.000 0.762 345 E HN 0.105 nan 8.360 nan 0.000 0.460 346 I N 0.558 121.181 120.570 0.089 0.000 2.676 346 I HA -0.170 4.000 4.170 0.000 0.000 0.259 346 I C 2.192 178.384 176.117 0.125 0.000 1.194 346 I CA 1.290 62.735 61.300 0.243 0.000 1.473 346 I CB -0.069 38.035 38.000 0.174 0.000 1.096 346 I HN -0.037 nan 8.210 nan 0.000 0.443 347 T N -0.759 113.800 114.554 0.008 0.000 2.942 347 T HA -0.098 4.252 4.350 0.000 0.000 0.265 347 T C 2.086 176.750 174.700 -0.060 0.000 1.062 347 T CA 1.414 63.509 62.100 -0.008 0.000 1.139 347 T CB -0.212 68.646 68.868 -0.016 0.000 0.883 347 T HN 0.611 nan 8.240 nan 0.000 0.468 348 S N 0.474 116.060 115.700 -0.190 0.000 2.442 348 S HA -0.046 4.424 4.470 0.000 0.000 0.236 348 S C 1.608 176.064 174.600 -0.239 0.000 1.007 348 S CA 0.786 58.829 58.200 -0.262 0.000 0.965 348 S CB -0.759 62.198 63.200 -0.404 0.000 0.773 348 S HN 0.433 nan 8.310 nan 0.000 0.504 349 F N 1.352 121.303 119.950 0.001 0.000 2.367 349 F HA 0.220 4.747 4.527 0.000 0.000 0.298 349 F C 2.421 178.221 175.800 -0.001 0.000 1.094 349 F CA -0.387 57.613 58.000 0.000 0.000 1.409 349 F CB -0.751 38.249 39.000 -0.000 0.000 1.064 349 F HN 0.083 nan 8.300 nan 0.000 0.528 350 V N -0.348 119.651 119.914 0.141 0.000 2.283 350 V HA -0.238 3.882 4.120 0.000 0.000 0.243 350 V C 2.332 178.457 176.094 0.053 0.000 1.039 350 V CA 1.839 64.188 62.300 0.082 0.000 1.016 350 V CB -0.418 31.434 31.823 0.049 0.000 0.650 350 V HN 0.119 nan 8.190 nan 0.000 0.449 351 E N 0.190 120.404 120.200 0.024 0.000 2.049 351 E HA -0.207 4.143 4.350 0.000 0.000 0.198 351 E C 2.322 178.935 176.600 0.022 0.000 1.007 351 E CA 2.277 58.682 56.400 0.007 0.000 0.809 351 E CB -0.567 29.119 29.700 -0.023 0.000 0.749 351 E HN 0.594 nan 8.360 nan 0.000 0.450 352 T N 0.901 115.476 114.554 0.036 0.000 2.708 352 T HA -0.130 4.220 4.350 0.000 0.000 0.266 352 T C 1.783 176.524 174.700 0.067 0.000 1.037 352 T CA 1.161 63.296 62.100 0.058 0.000 1.146 352 T CB -0.169 68.762 68.868 0.104 0.000 0.865 352 T HN 0.066 nan 8.240 nan 0.000 0.435 353 I N 1.950 122.572 120.570 0.087 0.000 2.179 353 I HA -0.143 4.027 4.170 0.000 0.000 0.242 353 I C 2.370 178.511 176.117 0.040 0.000 1.088 353 I CA 1.222 62.560 61.300 0.063 0.000 1.357 353 I CB -1.204 36.835 38.000 0.064 0.000 1.051 353 I HN 0.246 nan 8.210 nan 0.000 0.409 354 N N 1.292 120.014 118.700 0.037 0.000 2.025 354 N HA -0.167 4.573 4.740 0.000 0.000 0.194 354 N C 1.937 177.458 175.510 0.019 0.000 1.044 354 N CA 1.900 54.965 53.050 0.024 0.000 0.851 354 N CB -0.310 38.189 38.487 0.021 0.000 1.036 354 N HN 0.357 nan 8.380 nan 0.000 0.422 355 A N 1.396 124.227 122.820 0.019 0.000 1.869 355 A HA -0.184 4.136 4.320 0.000 0.000 0.218 355 A C 2.269 179.862 177.584 0.015 0.000 1.203 355 A CA 1.518 53.564 52.037 0.015 0.000 0.638 355 A CB -0.905 18.104 19.000 0.014 0.000 0.831 355 A HN 0.190 nan 8.150 nan 0.000 0.450 356 I N 0.090 120.671 120.570 0.020 0.000 2.194 356 I HA -0.281 3.889 4.170 0.000 0.000 0.246 356 I C 2.859 178.984 176.117 0.013 0.000 1.093 356 I CA 1.327 62.637 61.300 0.017 0.000 1.355 356 I CB -0.791 37.223 38.000 0.023 0.000 1.046 356 I HN 0.360 nan 8.210 nan 0.000 0.413 357 A N -0.518 122.311 122.820 0.014 0.000 1.930 357 A HA -0.196 4.124 4.320 0.000 0.000 0.217 357 A C 2.221 179.810 177.584 0.009 0.000 1.175 357 A CA 1.596 53.640 52.037 0.011 0.000 0.627 357 A CB -0.603 18.405 19.000 0.012 0.000 0.815 357 A HN 0.521 nan 8.150 nan 0.000 0.443 358 E N -0.472 119.733 120.200 0.009 0.000 2.274 358 E HA -0.143 4.207 4.350 0.000 0.000 0.194 358 E C 2.159 178.763 176.600 0.006 0.000 0.996 358 E CA 0.881 57.285 56.400 0.007 0.000 0.840 358 E CB -0.084 29.620 29.700 0.007 0.000 0.772 358 E HN 0.730 nan 8.360 nan 0.000 0.491 359 Q N -0.029 119.775 119.800 0.006 0.000 2.062 359 Q HA -0.062 4.278 4.340 0.000 0.000 0.196 359 Q C 2.166 178.168 176.000 0.004 0.000 0.967 359 Q CA 1.382 57.188 55.803 0.005 0.000 0.832 359 Q CB 0.015 28.756 28.738 0.005 0.000 0.899 359 Q HN 0.171 nan 8.270 nan 0.000 0.442 360 T N 1.583 116.140 114.554 0.005 0.000 2.759 360 T HA -0.191 4.159 4.350 0.000 0.000 0.269 360 T C 1.576 176.279 174.700 0.004 0.000 1.042 360 T CA 1.377 63.479 62.100 0.003 0.000 1.140 360 T CB -0.345 68.525 68.868 0.004 0.000 0.864 360 T HN 0.339 nan 8.240 nan 0.000 0.455 361 N N 0.779 119.482 118.700 0.005 0.000 2.039 361 N HA -0.111 4.629 4.740 0.000 0.000 0.193 361 N C 1.840 177.353 175.510 0.006 0.000 1.044 361 N CA 1.267 54.321 53.050 0.006 0.000 0.847 361 N CB -0.221 38.270 38.487 0.006 0.000 1.030 361 N HN 0.160 nan 8.380 nan 0.000 0.422 362 L N 1.694 122.920 121.223 0.005 0.000 2.042 362 L HA -0.078 4.262 4.340 0.000 0.000 0.210 362 L C 2.483 179.355 176.870 0.004 0.000 1.076 362 L CA 1.004 55.846 54.840 0.005 0.000 0.749 362 L CB -0.915 41.146 42.059 0.004 0.000 0.893 362 L HN 0.265 nan 8.230 nan 0.000 0.432 363 L N -1.334 119.890 121.223 0.003 0.000 2.046 363 L HA -0.197 4.143 4.340 0.000 0.000 0.208 363 L C 2.613 179.484 176.870 0.002 0.000 1.077 363 L CA 1.266 56.106 54.840 0.001 0.000 0.747 363 L CB -0.856 41.201 42.059 -0.002 0.000 0.896 363 L HN 0.283 nan 8.230 nan 0.000 0.432 364 A N -0.230 122.593 122.820 0.004 0.000 1.972 364 A HA -0.200 4.120 4.320 0.000 0.000 0.219 364 A C 2.201 179.792 177.584 0.012 0.000 1.169 364 A CA 1.379 53.421 52.037 0.008 0.000 0.635 364 A CB -0.501 18.504 19.000 0.009 0.000 0.810 364 A HN 0.316 nan 8.150 nan 0.000 0.446 365 L N -0.008 121.221 121.223 0.010 0.000 2.072 365 L HA -0.081 4.259 4.340 0.000 0.000 0.205 365 L C 2.015 178.893 176.870 0.013 0.000 1.079 365 L CA 2.141 56.988 54.840 0.012 0.000 0.752 365 L CB -0.611 41.454 42.059 0.009 0.000 0.906 365 L HN 0.424 nan 8.230 nan 0.000 0.436 366 N N -0.658 118.048 118.700 0.010 0.000 2.223 366 N HA -0.147 4.593 4.740 0.000 0.000 0.185 366 N C 1.719 177.236 175.510 0.013 0.000 1.016 366 N CA 1.305 54.361 53.050 0.009 0.000 0.863 366 N CB -0.094 38.396 38.487 0.005 0.000 0.983 366 N HN 0.477 nan 8.380 nan 0.000 0.429 367 A N -0.161 122.667 122.820 0.013 0.000 1.929 367 A HA 0.193 4.513 4.320 0.000 0.000 0.216 367 A C 2.229 179.836 177.584 0.038 0.000 1.176 367 A CA 1.469 53.517 52.037 0.018 0.000 0.628 367 A CB -0.832 18.174 19.000 0.009 0.000 0.816 367 A HN 0.352 nan 8.150 nan 0.000 0.444 368 A N -0.335 122.506 122.820 0.035 0.000 1.897 368 A HA 0.031 4.351 4.320 0.000 0.000 0.215 368 A C 1.918 179.523 177.584 0.035 0.000 1.181 368 A CA 1.243 53.305 52.037 0.041 0.000 0.620 368 A CB -0.449 18.570 19.000 0.031 0.000 0.821 368 A HN 0.393 nan 8.150 nan 0.000 0.443 369 I N 0.432 121.017 120.570 0.026 0.000 3.164 369 I HA -0.171 3.999 4.170 0.000 0.000 0.278 369 I C 1.687 177.819 176.117 0.024 0.000 1.320 369 I CA 2.027 63.340 61.300 0.021 0.000 1.422 369 I CB -0.573 37.436 38.000 0.016 0.000 1.066 369 I HN 0.772 nan 8.210 nan 0.000 0.503 370 E N -1.341 118.879 120.200 0.033 0.000 2.555 370 E HA 0.159 4.509 4.350 0.000 0.000 0.209 370 E C 1.826 178.463 176.600 0.062 0.000 0.847 370 E CA 0.538 56.962 56.400 0.039 0.000 1.438 370 E CB -0.317 29.401 29.700 0.031 0.000 1.420 370 E HN 0.083 nan 8.360 nan 0.000 0.755 371 A N 1.823 124.693 122.820 0.084 0.000 1.969 371 A HA 0.188 4.508 4.320 0.000 0.000 0.218 371 A C 2.427 180.073 177.584 0.103 0.000 1.169 371 A CA 1.491 53.617 52.037 0.149 0.000 0.635 371 A CB -0.566 18.553 19.000 0.198 0.000 0.810 371 A HN 0.381 nan 8.150 nan 0.000 0.445 372 A N -0.416 122.439 122.820 0.059 0.000 2.121 372 A HA -0.072 4.249 4.320 0.000 0.000 0.218 372 A C 2.188 179.784 177.584 0.020 0.000 1.154 372 A CA 1.271 53.325 52.037 0.027 0.000 0.679 372 A CB -0.328 18.684 19.000 0.020 0.000 0.795 372 A HN 0.569 nan 8.150 nan 0.000 0.458 373 R N -0.705 119.814 120.500 0.032 0.000 2.052 373 R HA 0.106 4.446 4.340 0.000 0.000 0.226 373 R C 2.541 178.856 176.300 0.025 0.000 1.145 373 R CA 0.941 57.056 56.100 0.025 0.000 0.952 373 R CB -0.634 29.682 30.300 0.027 0.000 0.847 373 R HN 0.422 nan 8.270 nan 0.000 0.431 374 A N 0.577 123.423 122.820 0.043 0.000 1.886 374 A HA -0.250 4.071 4.320 0.000 0.000 0.240 374 A C 1.215 178.811 177.584 0.020 0.000 1.875 374 A CA 2.407 54.471 52.037 0.045 0.000 0.760 374 A CB -1.075 17.975 19.000 0.083 0.000 0.849 374 A HN 0.612 nan 8.150 nan 0.000 0.505 375 G N -4.033 104.768 108.800 0.001 0.000 2.367 375 G HA2 0.340 4.300 3.960 0.000 0.000 0.272 375 G HA3 0.340 4.300 3.960 0.000 0.000 0.272 375 G C -0.252 174.623 174.900 -0.041 0.000 1.271 375 G CA 0.301 45.393 45.100 -0.014 0.000 0.893 375 G HN 0.039 nan 8.290 nan 0.000 0.485 376 E N 0.339 120.510 120.200 -0.049 0.000 2.520 376 E HA 0.122 4.472 4.350 0.000 0.000 0.201 376 E C 2.079 178.603 176.600 -0.127 0.000 1.122 376 E CA 0.873 57.228 56.400 -0.074 0.000 0.896 376 E CB -0.024 29.642 29.700 -0.058 0.000 0.891 376 E HN 0.605 nan 8.360 nan 0.000 0.533 377 A N -0.504 122.235 122.820 -0.136 0.000 2.178 377 A HA 0.125 4.445 4.320 0.000 0.000 0.211 377 A C 2.097 179.370 177.584 -0.519 0.000 1.157 377 A CA 0.814 52.714 52.037 -0.229 0.000 0.780 377 A CB 0.029 18.984 19.000 -0.075 0.000 0.828 377 A HN 0.253 nan 8.150 nan 0.000 0.476 378 G N -0.547 108.053 108.800 -0.334 0.000 2.813 378 G HA2 -0.020 3.940 3.960 0.000 0.000 0.209 378 G HA3 -0.020 3.940 3.960 0.000 0.000 0.209 378 G C 1.392 176.054 174.900 -0.397 0.000 1.150 378 G CA 0.620 45.512 45.100 -0.346 0.000 0.785 378 G HN 0.421 nan 8.290 nan 0.000 0.535 379 R N 1.200 121.481 120.500 -0.364 0.000 2.206 379 R HA -0.171 4.169 4.340 0.000 0.000 0.240 379 R C 2.512 178.690 176.300 -0.205 0.000 1.117 379 R CA 2.364 58.321 56.100 -0.238 0.000 0.915 379 R CB -1.221 28.955 30.300 -0.208 0.000 0.888 379 R HN 0.220 nan 8.270 nan 0.000 0.432 380 G N -1.825 106.798 108.800 -0.295 0.000 2.744 380 G HA2 -0.057 3.903 3.960 0.000 0.000 0.211 380 G HA3 -0.057 3.903 3.960 0.000 0.000 0.211 380 G C 1.258 176.277 174.900 0.198 0.000 1.143 380 G CA 0.325 45.393 45.100 -0.054 0.000 0.788 380 G HN 0.418 nan 8.290 nan 0.000 0.534 381 F N 0.573 120.523 119.950 0.000 0.000 2.473 381 F HA 0.206 4.733 4.527 0.000 0.000 0.294 381 F C 2.844 178.644 175.800 0.000 0.000 1.103 381 F CA 0.148 58.148 58.000 0.000 0.000 1.442 381 F CB 0.247 39.247 39.000 0.000 0.000 1.097 381 F HN 0.195 nan 8.300 nan 0.000 0.547 382 A N 0.154 123.060 122.820 0.143 0.000 2.067 382 A HA -0.000 4.320 4.320 0.000 0.000 0.217 382 A C 2.166 179.786 177.584 0.061 0.000 1.156 382 A CA 0.854 52.938 52.037 0.079 0.000 0.683 382 A CB -0.803 18.216 19.000 0.032 0.000 0.808 382 A HN 0.173 nan 8.150 nan 0.000 0.455 383 V N 0.239 120.190 119.914 0.061 0.000 2.323 383 V HA -0.200 3.920 4.120 0.000 0.000 0.244 383 V C 2.750 178.877 176.094 0.055 0.000 1.041 383 V CA 1.943 64.270 62.300 0.046 0.000 1.025 383 V CB -0.668 31.176 31.823 0.036 0.000 0.656 383 V HN 0.552 nan 8.190 nan 0.000 0.451 384 V N -0.481 119.483 119.914 0.083 0.000 2.307 384 V HA -0.130 3.990 4.120 0.000 0.000 0.245 384 V C 2.554 178.677 176.094 0.047 0.000 1.045 384 V CA 1.831 64.170 62.300 0.066 0.000 1.024 384 V CB -1.602 30.268 31.823 0.080 0.000 0.651 384 V HN 0.372 nan 8.190 nan 0.000 0.449 385 A N 1.229 124.083 122.820 0.056 0.000 1.892 385 A HA -0.366 3.954 4.320 0.000 0.000 0.218 385 A C 1.992 179.593 177.584 0.029 0.000 1.188 385 A CA 2.737 54.797 52.037 0.039 0.000 0.631 385 A CB -1.207 17.821 19.000 0.047 0.000 0.822 385 A HN 0.772 nan 8.150 nan 0.000 0.447 386 D N -0.005 120.415 120.400 0.032 0.000 2.108 386 D HA -0.248 4.392 4.640 0.000 0.000 0.190 386 D C 1.959 178.270 176.300 0.019 0.000 0.995 386 D CA 1.975 55.989 54.000 0.023 0.000 0.834 386 D CB -0.371 40.442 40.800 0.023 0.000 0.967 386 D HN 0.719 nan 8.370 nan 0.000 0.446 387 E N -0.060 120.152 120.200 0.020 0.000 2.333 387 E HA -0.144 4.206 4.350 0.000 0.000 0.198 387 E C 2.384 178.992 176.600 0.013 0.000 1.007 387 E CA 0.590 56.999 56.400 0.015 0.000 0.845 387 E CB -0.372 29.337 29.700 0.016 0.000 0.766 387 E HN 0.463 nan 8.360 nan 0.000 0.507 388 I N 1.082 121.661 120.570 0.014 0.000 2.193 388 I HA -0.209 3.961 4.170 0.000 0.000 0.240 388 I C 2.958 179.080 176.117 0.009 0.000 1.084 388 I CA 0.950 62.256 61.300 0.010 0.000 1.365 388 I CB -0.260 37.746 38.000 0.009 0.000 1.064 388 I HN 0.079 nan 8.210 nan 0.000 0.410 389 R N 1.386 121.892 120.500 0.011 0.000 2.094 389 R HA -0.245 4.095 4.340 0.000 0.000 0.239 389 R C 2.286 178.590 176.300 0.008 0.000 1.137 389 R CA 1.940 58.046 56.100 0.009 0.000 0.943 389 R CB -0.136 30.171 30.300 0.011 0.000 0.850 389 R HN 0.276 nan 8.270 nan 0.000 0.433 390 K N 0.220 120.625 120.400 0.009 0.000 2.057 390 K HA -0.114 4.206 4.320 0.000 0.000 0.207 390 K C 2.205 178.809 176.600 0.006 0.000 1.049 390 K CA 1.391 57.682 56.287 0.007 0.000 0.931 390 K CB -0.158 32.347 32.500 0.008 0.000 0.714 390 K HN 0.214 nan 8.250 nan 0.000 0.440 391 L N 0.348 121.574 121.223 0.006 0.000 2.046 391 L HA -0.197 4.143 4.340 0.000 0.000 0.208 391 L C 2.464 179.336 176.870 0.004 0.000 1.077 391 L CA 1.150 55.993 54.840 0.005 0.000 0.747 391 L CB -0.508 41.554 42.059 0.005 0.000 0.896 391 L HN 0.246 nan 8.230 nan 0.000 0.432 392 A N -0.938 121.885 122.820 0.005 0.000 2.067 392 A HA -0.191 4.129 4.320 0.000 0.000 0.219 392 A C 2.127 179.715 177.584 0.006 0.000 1.158 392 A CA 1.211 53.251 52.037 0.006 0.000 0.661 392 A CB -0.326 18.677 19.000 0.006 0.000 0.801 392 A HN 0.418 nan 8.150 nan 0.000 0.452 393 E N -0.619 119.584 120.200 0.006 0.000 2.371 393 E HA -0.086 4.264 4.350 0.000 0.000 0.194 393 E C 1.541 178.144 176.600 0.005 0.000 1.012 393 E CA 0.469 56.872 56.400 0.005 0.000 0.860 393 E CB 0.069 29.772 29.700 0.005 0.000 0.811 393 E HN 0.756 nan 8.360 nan 0.000 0.502 394 E N -0.374 119.829 120.200 0.004 0.000 2.190 394 E HA -0.027 4.323 4.350 0.000 0.000 0.191 394 E C 1.980 178.582 176.600 0.003 0.000 0.978 394 E CA 0.429 56.830 56.400 0.003 0.000 0.839 394 E CB 0.264 29.965 29.700 0.002 0.000 0.787 394 E HN 0.004 nan 8.360 nan 0.000 0.473 395 S N 1.479 117.181 115.700 0.004 0.000 2.399 395 S HA -0.240 4.230 4.470 0.000 0.000 0.231 395 S C 2.036 176.641 174.600 0.009 0.000 1.022 395 S CA 1.370 59.574 58.200 0.006 0.000 0.983 395 S CB -0.216 62.989 63.200 0.007 0.000 0.803 395 S HN 0.362 nan 8.310 nan 0.000 0.480 396 Q N 1.001 120.806 119.800 0.008 0.000 2.084 396 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 396 Q C 1.889 177.893 176.000 0.008 0.000 0.978 396 Q CA 1.234 57.043 55.803 0.009 0.000 0.844 396 Q CB -0.258 28.485 28.738 0.008 0.000 0.898 396 Q HN 0.361 nan 8.270 nan 0.000 0.426 397 Q N 0.630 120.434 119.800 0.006 0.000 2.030 397 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 397 Q C 2.243 178.246 176.000 0.004 0.000 0.986 397 Q CA 1.850 57.656 55.803 0.004 0.000 0.843 397 Q CB -0.738 28.002 28.738 0.003 0.000 0.904 397 Q HN 0.567 nan 8.270 nan 0.000 0.420 398 A N 0.727 123.550 122.820 0.004 0.000 1.908 398 A HA -0.187 4.133 4.320 0.000 0.000 0.218 398 A C 2.484 180.073 177.584 0.008 0.000 1.181 398 A CA 2.022 54.061 52.037 0.003 0.000 0.627 398 A CB -0.605 18.395 19.000 0.001 0.000 0.818 398 A HN 0.353 nan 8.150 nan 0.000 0.445 399 S N -0.400 115.308 115.700 0.012 0.000 2.382 399 S HA -0.116 4.354 4.470 0.000 0.000 0.228 399 S C 1.863 176.472 174.600 0.015 0.000 1.027 399 S CA 1.231 59.442 58.200 0.019 0.000 0.991 399 S CB -0.254 62.960 63.200 0.023 0.000 0.823 399 S HN 0.571 nan 8.310 nan 0.000 0.469 400 E N 1.556 121.763 120.200 0.011 0.000 2.204 400 E HA -0.010 4.340 4.350 0.000 0.000 0.194 400 E C 1.533 178.137 176.600 0.006 0.000 0.989 400 E CA 0.650 57.055 56.400 0.008 0.000 0.824 400 E CB -0.443 29.260 29.700 0.006 0.000 0.756 400 E HN 0.623 nan 8.360 nan 0.000 0.477 401 N N -0.112 118.591 118.700 0.005 0.000 2.376 401 N HA -0.062 4.679 4.740 0.000 0.000 0.177 401 N C 1.851 177.362 175.510 0.002 0.000 1.024 401 N CA 0.439 53.489 53.050 0.002 0.000 0.893 401 N CB 0.381 38.868 38.487 -0.001 0.000 0.980 401 N HN -0.066 nan 8.380 nan 0.000 0.439 402 V N 1.686 121.603 119.914 0.006 0.000 2.379 402 V HA -0.156 3.964 4.120 0.000 0.000 0.245 402 V C 2.467 178.568 176.094 0.011 0.000 1.044 402 V CA 1.291 63.597 62.300 0.009 0.000 1.036 402 V CB -0.506 31.328 31.823 0.020 0.000 0.664 402 V HN 0.294 nan 8.190 nan 0.000 0.453 403 R N 0.593 121.101 120.500 0.013 0.000 2.091 403 R HA -0.235 4.105 4.340 0.000 0.000 0.238 403 R C 2.499 178.803 176.300 0.006 0.000 1.136 403 R CA 2.279 58.386 56.100 0.011 0.000 0.959 403 R CB -0.275 30.031 30.300 0.011 0.000 0.856 403 R HN 0.502 nan 8.270 nan 0.000 0.437 404 R N 0.547 121.049 120.500 0.003 0.000 2.081 404 R HA -0.095 4.246 4.340 0.000 0.000 0.235 404 R C 2.476 178.774 176.300 -0.003 0.000 1.131 404 R CA 1.935 58.035 56.100 0.000 0.000 0.960 404 R CB -1.835 28.465 30.300 -0.001 0.000 0.856 404 R HN 0.400 nan 8.270 nan 0.000 0.436 405 V N -2.169 117.741 119.914 -0.005 0.000 2.591 405 V HA -0.059 4.061 4.120 0.000 0.000 0.249 405 V C 2.277 178.363 176.094 -0.014 0.000 1.053 405 V CA 1.535 63.827 62.300 -0.012 0.000 1.068 405 V CB -0.415 31.398 31.823 -0.017 0.000 0.689 405 V HN 0.222 nan 8.190 nan 0.000 0.462 406 V N 2.026 121.937 119.914 -0.006 0.000 2.343 406 V HA -0.264 3.856 4.120 0.000 0.000 0.247 406 V C 2.528 178.621 176.094 -0.001 0.000 1.051 406 V CA 2.756 65.055 62.300 -0.003 0.000 1.036 406 V CB -1.289 30.540 31.823 0.011 0.000 0.654 406 V HN 0.650 nan 8.190 nan 0.000 0.451 407 N N -0.180 118.520 118.700 0.001 0.000 2.069 407 N HA -0.220 4.520 4.740 0.000 0.000 0.191 407 N C 1.837 177.347 175.510 0.000 0.000 1.031 407 N CA 1.494 54.546 53.050 0.002 0.000 0.852 407 N CB -0.164 38.325 38.487 0.003 0.000 1.018 407 N HN 0.582 nan 8.380 nan 0.000 0.423 408 E N 0.723 120.920 120.200 -0.005 0.000 2.118 408 E HA -0.166 4.184 4.350 0.000 0.000 0.195 408 E C 1.917 178.512 176.600 -0.009 0.000 0.992 408 E CA 0.773 57.169 56.400 -0.007 0.000 0.804 408 E CB -0.034 29.659 29.700 -0.012 0.000 0.741 408 E HN 0.413 nan 8.360 nan 0.000 0.458 409 I N 0.427 120.986 120.570 -0.018 0.000 2.315 409 I HA -0.235 3.936 4.170 0.000 0.000 0.248 409 I C 2.568 178.687 176.117 0.004 0.000 1.117 409 I CA 0.696 61.979 61.300 -0.027 0.000 1.404 409 I CB -0.007 37.961 38.000 -0.054 0.000 1.071 409 I HN -0.001 nan 8.210 nan 0.000 0.419 410 R N 0.984 121.491 120.500 0.012 0.000 2.073 410 R HA -0.104 4.236 4.340 0.000 0.000 0.234 410 R C 2.265 178.581 176.300 0.028 0.000 1.134 410 R CA 1.914 58.029 56.100 0.026 0.000 0.952 410 R CB -0.673 29.639 30.300 0.019 0.000 0.850 410 R HN 0.141 nan 8.270 nan 0.000 0.433 411 S N 0.464 116.175 115.700 0.019 0.000 2.474 411 S HA -0.016 4.454 4.470 0.000 0.000 0.235 411 S C 1.663 176.277 174.600 0.024 0.000 0.997 411 S CA 0.739 58.950 58.200 0.019 0.000 0.949 411 S CB -0.192 63.015 63.200 0.012 0.000 0.766 411 S HN 0.215 nan 8.310 nan 0.000 0.517 412 I N 1.841 122.428 120.570 0.028 0.000 2.361 412 I HA -0.146 4.024 4.170 0.000 0.000 0.251 412 I C 2.635 178.787 176.117 0.060 0.000 1.133 412 I CA 0.945 62.268 61.300 0.039 0.000 1.413 412 I CB -1.619 36.403 38.000 0.036 0.000 1.073 412 I HN 0.238 nan 8.210 nan 0.000 0.424 413 A N 1.568 124.428 122.820 0.067 0.000 1.858 413 A HA -0.218 4.102 4.320 0.000 0.000 0.216 413 A C 2.187 179.798 177.584 0.045 0.000 1.190 413 A CA 1.856 53.936 52.037 0.071 0.000 0.617 413 A CB -0.702 18.340 19.000 0.070 0.000 0.827 413 A HN 0.610 nan 8.150 nan 0.000 0.443 414 E N -0.575 119.645 120.200 0.034 0.000 2.153 414 E HA -0.203 4.147 4.350 0.000 0.000 0.194 414 E C 1.322 177.935 176.600 0.022 0.000 0.988 414 E CA 1.098 57.512 56.400 0.023 0.000 0.811 414 E CB -0.414 29.297 29.700 0.018 0.000 0.746 414 E HN 0.606 nan 8.360 nan 0.000 0.466 415 D N 1.070 121.485 120.400 0.025 0.000 2.144 415 D HA -0.047 4.593 4.640 0.000 0.000 0.200 415 D C 1.985 178.300 176.300 0.025 0.000 0.978 415 D CA 1.229 55.242 54.000 0.022 0.000 0.833 415 D CB 0.098 40.911 40.800 0.023 0.000 0.961 415 D HN 0.216 nan 8.370 nan 0.000 0.470 416 A N 0.669 123.509 122.820 0.034 0.000 2.067 416 A HA 0.004 4.324 4.320 0.000 0.000 0.219 416 A C 2.269 179.866 177.584 0.022 0.000 1.158 416 A CA 1.676 53.733 52.037 0.035 0.000 0.661 416 A CB -0.854 18.178 19.000 0.054 0.000 0.801 416 A HN 0.312 nan 8.150 nan 0.000 0.452 417 G N 0.493 109.304 108.800 0.019 0.000 2.556 417 G HA2 -0.402 3.558 3.960 0.000 0.000 0.220 417 G HA3 -0.402 3.558 3.960 0.000 0.000 0.220 417 G C 1.614 176.518 174.900 0.007 0.000 1.156 417 G CA 1.551 46.658 45.100 0.011 0.000 0.766 417 G HN 0.645 nan 8.290 nan 0.000 0.583 418 K N 0.282 120.687 120.400 0.009 0.000 1.978 418 K HA -0.119 4.201 4.320 0.000 0.000 0.214 418 K C 2.772 179.375 176.600 0.005 0.000 1.049 418 K CA 2.367 58.658 56.287 0.006 0.000 0.939 418 K CB -0.622 31.882 32.500 0.007 0.000 0.721 418 K HN 0.332 nan 8.250 nan 0.000 0.441 419 V N -0.231 119.688 119.914 0.007 0.000 2.428 419 V HA -0.282 3.838 4.120 0.000 0.000 0.255 419 V C 2.217 178.313 176.094 0.002 0.000 1.080 419 V CA 2.532 64.836 62.300 0.006 0.000 1.083 419 V CB -1.118 30.711 31.823 0.010 0.000 0.665 419 V HN 0.517 nan 8.190 nan 0.000 0.461 420 S N -0.359 115.341 115.700 0.001 0.000 2.343 420 S HA -0.202 4.268 4.470 0.000 0.000 0.219 420 S C 2.171 176.767 174.600 -0.006 0.000 1.033 420 S CA 2.182 60.378 58.200 -0.006 0.000 1.014 420 S CB -0.473 62.722 63.200 -0.008 0.000 0.915 420 S HN 0.737 nan 8.310 nan 0.000 0.435 421 S N -0.132 115.566 115.700 -0.004 0.000 2.503 421 S HA 0.156 4.626 4.470 0.000 0.000 0.217 421 S C 1.570 176.169 174.600 -0.002 0.000 0.999 421 S CA 0.593 58.790 58.200 -0.004 0.000 0.914 421 S CB -0.286 62.912 63.200 -0.004 0.000 0.782 421 S HN 0.596 nan 8.310 nan 0.000 0.520 422 E N 0.964 121.163 120.200 -0.001 0.000 2.409 422 E HA -0.031 4.319 4.350 0.000 0.000 0.198 422 E C 1.489 178.089 176.600 -0.000 0.000 1.024 422 E CA 0.680 57.080 56.400 0.000 0.000 0.861 422 E CB -0.115 29.586 29.700 0.002 0.000 0.788 422 E HN 0.335 nan 8.360 nan 0.000 0.521 423 I N 0.460 121.029 120.570 -0.002 0.000 2.188 423 I HA -0.181 3.989 4.170 0.000 0.000 0.237 423 I C 2.474 178.589 176.117 -0.003 0.000 1.073 423 I CA 1.792 63.091 61.300 -0.002 0.000 1.359 423 I CB -1.549 36.449 38.000 -0.003 0.000 1.083 423 I HN 0.330 nan 8.210 nan 0.000 0.412 424 T N -0.251 114.300 114.554 -0.004 0.000 2.946 424 T HA -0.078 4.272 4.350 0.000 0.000 0.271 424 T C 1.830 176.528 174.700 -0.003 0.000 1.104 424 T CA 1.317 63.414 62.100 -0.005 0.000 1.114 424 T CB -0.292 68.572 68.868 -0.006 0.000 0.867 424 T HN 0.256 nan 8.240 nan 0.000 0.513 425 A N 1.495 124.314 122.820 -0.003 0.000 1.874 425 A HA 0.216 4.536 4.320 0.000 0.000 0.214 425 A C 2.570 180.153 177.584 -0.001 0.000 1.189 425 A CA 0.816 52.852 52.037 -0.002 0.000 0.615 425 A CB -0.453 18.546 19.000 -0.001 0.000 0.830 425 A HN 0.493 nan 8.150 nan 0.000 0.443 426 R N -1.023 119.476 120.500 -0.001 0.000 2.240 426 R HA 0.053 4.393 4.340 0.000 0.000 0.203 426 R C 1.806 178.105 176.300 -0.001 0.000 1.011 426 R CA 0.883 56.982 56.100 -0.001 0.000 1.007 426 R CB -0.113 30.187 30.300 -0.000 0.000 0.911 426 R HN 0.377 nan 8.270 nan 0.000 0.468 427 V N 1.118 121.031 119.914 -0.001 0.000 2.788 427 V HA -0.139 3.981 4.120 0.000 0.000 0.251 427 V C 2.199 178.292 176.094 -0.002 0.000 1.068 427 V CA 1.502 63.801 62.300 -0.002 0.000 1.090 427 V CB 0.038 31.860 31.823 -0.002 0.000 0.710 427 V HN 0.311 nan 8.190 nan 0.000 0.467 428 E N 1.334 121.533 120.200 -0.002 0.000 2.038 428 E HA -0.295 4.056 4.350 0.000 0.000 0.195 428 E C 1.829 178.429 176.600 -0.001 0.000 1.000 428 E CA 2.163 58.562 56.400 -0.002 0.000 0.803 428 E CB -0.154 29.544 29.700 -0.002 0.000 0.750 428 E HN 0.898 nan 8.360 nan 0.000 0.448 429 E N -0.506 119.693 120.200 -0.001 0.000 2.502 429 E HA 0.078 4.428 4.350 0.000 0.000 0.194 429 E C 1.721 178.321 176.600 -0.001 0.000 1.062 429 E CA 0.733 57.133 56.400 -0.001 0.000 0.867 429 E CB -0.166 29.534 29.700 -0.001 0.000 0.888 429 E HN 0.315 nan 8.360 nan 0.000 0.510 430 G N 0.558 109.358 108.800 -0.001 0.000 2.426 430 G HA2 -0.171 3.790 3.960 0.000 0.000 0.214 430 G HA3 -0.171 3.790 3.960 0.000 0.000 0.214 430 G C 1.559 176.459 174.900 -0.000 0.000 1.156 430 G CA 0.852 45.952 45.100 -0.000 0.000 0.802 430 G HN 0.305 nan 8.290 nan 0.000 0.534 431 T N 0.960 115.514 114.554 -0.001 0.000 2.904 431 T HA 0.015 4.365 4.350 0.000 0.000 0.267 431 T C 2.283 176.983 174.700 -0.000 0.000 1.059 431 T CA 0.855 62.955 62.100 -0.001 0.000 1.137 431 T CB 0.003 68.871 68.868 -0.001 0.000 0.879 431 T HN 0.189 nan 8.240 nan 0.000 0.467 432 K N 1.070 121.469 120.400 -0.001 0.000 2.001 432 K HA 0.096 4.416 4.320 0.000 0.000 0.208 432 K C 2.293 178.893 176.600 -0.000 0.000 1.048 432 K CA 0.908 57.195 56.287 -0.000 0.000 0.932 432 K CB -0.485 32.014 32.500 -0.001 0.000 0.715 432 K HN 0.322 nan 8.250 nan 0.000 0.437 433 L N 0.613 121.836 121.223 -0.000 0.000 2.131 433 L HA -0.158 4.182 4.340 0.000 0.000 0.210 433 L C 2.554 179.424 176.870 0.000 0.000 1.092 433 L CA 1.014 55.854 54.840 -0.000 0.000 0.759 433 L CB -0.568 41.491 42.059 -0.000 0.000 0.903 433 L HN 0.181 nan 8.230 nan 0.000 0.435 434 A N -0.605 122.215 122.820 0.000 0.000 1.968 434 A HA -0.167 4.153 4.320 0.000 0.000 0.217 434 A C 1.870 179.454 177.584 0.001 0.000 1.169 434 A CA 1.457 53.494 52.037 0.000 0.000 0.638 434 A CB -0.265 18.735 19.000 0.000 0.000 0.812 434 A HN 0.312 nan 8.150 nan 0.000 0.446 435 D N -0.821 119.579 120.400 0.000 0.000 2.249 435 D HA -0.069 4.571 4.640 0.000 0.000 0.205 435 D C 1.797 178.097 176.300 0.000 0.000 0.962 435 D CA 0.888 54.888 54.000 0.000 0.000 0.860 435 D CB -0.098 40.702 40.800 0.000 0.000 0.955 435 D HN 0.696 nan 8.370 nan 0.000 0.505 436 E N 0.518 120.719 120.200 0.000 0.000 2.152 436 E HA -0.056 4.295 4.350 0.000 0.000 0.192 436 E C 1.861 178.461 176.600 0.001 0.000 0.983 436 E CA 0.523 56.923 56.400 0.000 0.000 0.818 436 E CB 0.174 29.874 29.700 0.000 0.000 0.758 436 E HN 0.107 nan 8.360 nan 0.000 0.467 437 A N 0.911 123.732 122.820 0.001 0.000 2.066 437 A HA -0.153 4.167 4.320 0.000 0.000 0.218 437 A C 1.756 179.341 177.584 0.002 0.000 1.157 437 A CA 1.283 53.320 52.037 0.001 0.000 0.670 437 A CB -0.222 18.779 19.000 0.001 0.000 0.804 437 A HN 0.211 nan 8.150 nan 0.000 0.453 438 D N 0.351 120.752 120.400 0.001 0.000 2.078 438 D HA -0.174 4.466 4.640 0.000 0.000 0.193 438 D C 2.196 178.498 176.300 0.002 0.000 0.990 438 D CA 1.709 55.710 54.000 0.002 0.000 0.827 438 D CB -0.304 40.497 40.800 0.001 0.000 0.975 438 D HN 0.771 nan 8.370 nan 0.000 0.451 439 E N 0.468 120.669 120.200 0.001 0.000 2.110 439 E HA -0.171 4.179 4.350 0.000 0.000 0.193 439 E C 1.646 178.247 176.600 0.002 0.000 0.988 439 E CA 0.766 57.167 56.400 0.001 0.000 0.804 439 E CB -0.211 29.489 29.700 0.001 0.000 0.745 439 E HN 0.065 nan 8.360 nan 0.000 0.458 440 K N 0.080 120.481 120.400 0.001 0.000 2.442 440 K HA -0.034 4.286 4.320 0.000 0.000 0.198 440 K C 1.628 178.229 176.600 0.002 0.000 1.042 440 K CA 0.422 56.710 56.287 0.001 0.000 0.958 440 K CB 0.069 32.569 32.500 0.001 0.000 0.766 440 K HN 0.202 nan 8.250 nan 0.000 0.474 441 L N 0.467 121.692 121.223 0.003 0.000 2.470 441 L HA 0.035 4.376 4.340 0.000 0.000 0.219 441 L C 0.970 177.843 176.870 0.004 0.000 1.071 441 L CA 1.187 56.030 54.840 0.004 0.000 0.850 441 L CB -0.355 41.707 42.059 0.004 0.000 1.040 441 L HN 0.179 nan 8.230 nan 0.000 0.475 442 N N -2.200 116.502 118.700 0.004 0.000 2.416 442 N HA -0.082 4.659 4.740 0.000 0.000 0.177 442 N C 1.727 177.239 175.510 0.004 0.000 1.036 442 N CA 0.790 53.843 53.050 0.004 0.000 0.901 442 N CB -0.189 38.300 38.487 0.003 0.000 0.976 442 N HN 0.027 nan 8.380 nan 0.000 0.444 443 S N 0.434 116.136 115.700 0.004 0.000 2.481 443 S HA 0.100 4.571 4.470 0.000 0.000 0.231 443 S C 1.555 176.158 174.600 0.004 0.000 0.996 443 S CA 0.245 58.447 58.200 0.003 0.000 0.942 443 S CB -0.245 62.957 63.200 0.003 0.000 0.768 443 S HN 0.512 nan 8.310 nan 0.000 0.520 444 I N -0.613 119.960 120.570 0.005 0.000 2.585 444 I HA 0.040 4.210 4.170 0.000 0.000 0.254 444 I C 1.563 177.685 176.117 0.009 0.000 1.129 444 I CA 0.885 62.189 61.300 0.007 0.000 1.455 444 I CB -0.279 37.725 38.000 0.007 0.000 1.111 444 I HN 0.033 nan 8.210 nan 0.000 0.433 445 V N 2.307 122.226 119.914 0.008 0.000 2.867 445 V HA -0.116 4.004 4.120 0.000 0.000 0.260 445 V C 2.527 178.626 176.094 0.008 0.000 1.099 445 V CA 1.761 64.067 62.300 0.009 0.000 1.122 445 V CB -1.261 30.567 31.823 0.008 0.000 0.708 445 V HN 0.700 nan 8.190 nan 0.000 0.490 446 G N -0.632 108.173 108.800 0.007 0.000 2.490 446 G HA2 0.035 3.995 3.960 0.000 0.000 0.211 446 G HA3 0.035 3.995 3.960 0.000 0.000 0.211 446 G C 1.720 176.624 174.900 0.007 0.000 1.159 446 G CA 0.722 45.826 45.100 0.006 0.000 0.819 446 G HN 0.537 nan 8.290 nan 0.000 0.539 447 A N 0.418 123.242 122.820 0.007 0.000 1.933 447 A HA 0.095 4.416 4.320 0.000 0.000 0.218 447 A C 2.375 179.966 177.584 0.011 0.000 1.175 447 A CA 1.735 53.776 52.037 0.008 0.000 0.628 447 A CB -0.489 18.515 19.000 0.006 0.000 0.814 447 A HN 0.266 nan 8.150 nan 0.000 0.444 448 V N -0.409 119.513 119.914 0.013 0.000 3.306 448 V HA -0.095 4.025 4.120 0.000 0.000 0.264 448 V C 2.124 178.228 176.094 0.017 0.000 1.149 448 V CA 1.693 64.004 62.300 0.018 0.000 1.143 448 V CB -0.422 31.415 31.823 0.023 0.000 0.767 448 V HN 0.660 nan 8.190 nan 0.000 0.476 449 E N 0.087 120.295 120.200 0.013 0.000 2.170 449 E HA -0.059 4.291 4.350 0.000 0.000 0.191 449 E C 2.465 179.071 176.600 0.010 0.000 0.981 449 E CA 0.422 56.829 56.400 0.011 0.000 0.830 449 E CB 0.084 29.789 29.700 0.008 0.000 0.775 449 E HN 0.445 nan 8.360 nan 0.000 0.470 450 R N 0.133 120.639 120.500 0.010 0.000 2.115 450 R HA -0.038 4.302 4.340 0.000 0.000 0.230 450 R C 2.274 178.580 176.300 0.011 0.000 1.111 450 R CA 0.858 56.963 56.100 0.009 0.000 0.976 450 R CB -0.117 30.187 30.300 0.007 0.000 0.870 450 R HN 0.270 nan 8.270 nan 0.000 0.445 451 I N 0.852 121.430 120.570 0.014 0.000 2.252 451 I HA -0.283 3.887 4.170 0.000 0.000 0.245 451 I C 1.636 177.764 176.117 0.019 0.000 1.102 451 I CA 1.449 62.760 61.300 0.018 0.000 1.385 451 I CB -0.365 37.649 38.000 0.024 0.000 1.064 451 I HN 0.261 nan 8.210 nan 0.000 0.414 452 N N 0.333 119.044 118.700 0.018 0.000 2.084 452 N HA -0.220 4.520 4.740 0.000 0.000 0.190 452 N C 1.736 177.253 175.510 0.011 0.000 1.030 452 N CA 1.075 54.134 53.050 0.015 0.000 0.849 452 N CB 0.015 38.509 38.487 0.013 0.000 1.012 452 N HN 0.198 nan 8.380 nan 0.000 0.423 453 E N 0.238 120.443 120.200 0.010 0.000 2.110 453 E HA -0.097 4.254 4.350 0.000 0.000 0.193 453 E C 1.791 178.395 176.600 0.008 0.000 0.988 453 E CA 0.969 57.373 56.400 0.008 0.000 0.804 453 E CB 0.016 29.720 29.700 0.007 0.000 0.745 453 E HN 0.302 nan 8.360 nan 0.000 0.458 454 M N -0.570 119.036 119.600 0.010 0.000 2.200 454 M HA -0.048 4.433 4.480 0.000 0.000 0.265 454 M C 2.038 178.345 176.300 0.011 0.000 1.066 454 M CA 0.889 56.195 55.300 0.010 0.000 1.127 454 M CB -0.623 31.983 32.600 0.011 0.000 1.379 454 M HN 0.176 nan 8.290 nan 0.000 0.420 455 L N 0.276 121.507 121.223 0.013 0.000 2.141 455 L HA -0.134 4.206 4.340 0.000 0.000 0.209 455 L C 2.387 179.263 176.870 0.010 0.000 1.094 455 L CA 1.642 56.490 54.840 0.015 0.000 0.763 455 L CB -0.604 41.467 42.059 0.019 0.000 0.908 455 L HN 0.355 nan 8.230 nan 0.000 0.437 456 Q N -1.013 118.792 119.800 0.008 0.000 2.224 456 Q HA -0.169 4.171 4.340 0.000 0.000 0.203 456 Q C 1.462 177.465 176.000 0.005 0.000 0.970 456 Q CA 1.115 56.922 55.803 0.006 0.000 0.865 456 Q CB 0.109 28.850 28.738 0.005 0.000 0.922 456 Q HN 0.523 nan 8.270 nan 0.000 0.445 457 N N 0.246 118.950 118.700 0.006 0.000 2.457 457 N HA -0.070 4.670 4.740 0.000 0.000 0.180 457 N C 1.609 177.123 175.510 0.005 0.000 1.050 457 N CA 0.710 53.763 53.050 0.005 0.000 0.906 457 N CB 0.033 38.523 38.487 0.005 0.000 0.968 457 N HN 0.492 nan 8.380 nan 0.000 0.445 458 I N -2.777 117.797 120.570 0.007 0.000 3.035 458 I HA 0.257 4.428 4.170 0.000 0.000 0.271 458 I C 1.877 177.997 176.117 0.005 0.000 1.190 458 I CA 0.252 61.556 61.300 0.007 0.000 1.472 458 I CB -0.064 37.941 38.000 0.009 0.000 1.116 458 I HN -0.122 nan 8.210 nan 0.000 0.443 459 A N 1.997 124.820 122.820 0.005 0.000 1.883 459 A HA -0.066 4.254 4.320 0.000 0.000 0.217 459 A C 2.563 180.148 177.584 0.002 0.000 1.186 459 A CA 2.058 54.097 52.037 0.003 0.000 0.624 459 A CB -1.119 17.882 19.000 0.002 0.000 0.822 459 A HN 0.599 nan 8.150 nan 0.000 0.444 460 A N -0.434 122.388 122.820 0.002 0.000 2.019 460 A HA 0.183 4.503 4.320 0.000 0.000 0.219 460 A C 2.374 179.959 177.584 0.002 0.000 1.164 460 A CA 1.944 53.982 52.037 0.002 0.000 0.644 460 A CB -0.769 18.232 19.000 0.002 0.000 0.805 460 A HN 1.067 nan 8.150 nan 0.000 0.449 461 A N -0.859 121.963 122.820 0.003 0.000 2.067 461 A HA 0.110 4.430 4.320 0.000 0.000 0.217 461 A C 1.850 179.435 177.584 0.003 0.000 1.156 461 A CA 1.191 53.230 52.037 0.003 0.000 0.683 461 A CB -0.395 18.607 19.000 0.004 0.000 0.808 461 A HN 0.374 nan 8.150 nan 0.000 0.455 462 I N 0.677 121.249 120.570 0.003 0.000 2.493 462 I HA -0.176 3.994 4.170 0.000 0.000 0.254 462 I C 2.073 178.191 176.117 0.002 0.000 1.160 462 I CA 1.331 62.633 61.300 0.003 0.000 1.445 462 I CB -0.321 37.681 38.000 0.003 0.000 1.086 462 I HN 0.450 nan 8.210 nan 0.000 0.433 463 E N -0.341 119.860 120.200 0.001 0.000 2.216 463 E HA -0.149 4.201 4.350 0.000 0.000 0.192 463 E C 1.871 178.471 176.600 0.001 0.000 0.988 463 E CA 0.772 57.173 56.400 0.001 0.000 0.834 463 E CB -0.110 29.590 29.700 0.000 0.000 0.772 463 E HN 0.567 nan 8.360 nan 0.000 0.479 464 E N 1.443 121.643 120.200 0.001 0.000 2.046 464 E HA -0.172 4.178 4.350 0.000 0.000 0.190 464 E C 2.185 178.786 176.600 0.001 0.000 0.982 464 E CA 0.781 57.181 56.400 0.001 0.000 0.800 464 E CB -0.072 29.629 29.700 0.001 0.000 0.756 464 E HN 0.293 nan 8.360 nan 0.000 0.449 465 Q N 0.780 120.581 119.800 0.002 0.000 2.096 465 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 465 Q C 1.833 177.833 176.000 0.001 0.000 0.982 465 Q CA 1.452 57.256 55.803 0.002 0.000 0.850 465 Q CB -0.295 28.444 28.738 0.002 0.000 0.901 465 Q HN 0.328 nan 8.270 nan 0.000 0.422 466 N N 0.350 119.050 118.700 0.001 0.000 2.188 466 N HA -0.113 4.627 4.740 0.000 0.000 0.184 466 N C 1.749 177.259 175.510 0.001 0.000 1.018 466 N CA 0.843 53.894 53.050 0.001 0.000 0.858 466 N CB -0.076 38.411 38.487 0.001 0.000 0.989 466 N HN 0.209 nan 8.380 nan 0.000 0.426 467 A N 0.975 123.795 122.820 0.001 0.000 1.930 467 A HA 0.063 4.383 4.320 0.000 0.000 0.217 467 A C 2.271 179.856 177.584 0.001 0.000 1.175 467 A CA 1.521 53.558 52.037 0.000 0.000 0.627 467 A CB -0.736 18.264 19.000 0.000 0.000 0.815 467 A HN 0.331 nan 8.150 nan 0.000 0.443 468 A N -0.679 122.142 122.820 0.001 0.000 1.969 468 A HA 0.052 4.373 4.320 0.000 0.000 0.218 468 A C 2.123 179.707 177.584 0.001 0.000 1.169 468 A CA 1.669 53.706 52.037 0.001 0.000 0.635 468 A CB -0.654 18.347 19.000 0.001 0.000 0.810 468 A HN 0.365 nan 8.150 nan 0.000 0.445 469 V N 0.255 120.170 119.914 0.001 0.000 2.719 469 V HA -0.156 3.964 4.120 0.000 0.000 0.252 469 V C 2.176 178.270 176.094 0.001 0.000 1.065 469 V CA 2.129 64.430 62.300 0.001 0.000 1.086 469 V CB -0.443 31.381 31.823 0.001 0.000 0.700 469 V HN 0.692 nan 8.190 nan 0.000 0.467 470 D N 0.251 120.652 120.400 0.000 0.000 2.183 470 D HA -0.147 4.493 4.640 0.000 0.000 0.203 470 D C 2.085 178.385 176.300 0.000 0.000 0.969 470 D CA 1.124 55.124 54.000 0.000 0.000 0.842 470 D CB 0.083 40.884 40.800 0.000 0.000 0.957 470 D HN 0.515 nan 8.370 nan 0.000 0.484 471 E N -0.456 119.744 120.200 0.000 0.000 2.152 471 E HA -0.023 4.327 4.350 0.000 0.000 0.192 471 E C 2.153 178.753 176.600 0.000 0.000 0.983 471 E CA 0.479 56.879 56.400 0.000 0.000 0.818 471 E CB 0.152 29.853 29.700 0.000 0.000 0.758 471 E HN 0.410 nan 8.360 nan 0.000 0.467 472 I N 0.632 121.202 120.570 0.000 0.000 2.353 472 I HA -0.181 3.989 4.170 0.000 0.000 0.248 472 I C 2.173 178.290 176.117 0.000 0.000 1.119 472 I CA 0.905 62.205 61.300 0.000 0.000 1.417 472 I CB -0.139 37.861 38.000 0.001 0.000 1.078 472 I HN 0.078 nan 8.210 nan 0.000 0.421 473 T N -0.597 113.957 114.554 0.000 0.000 2.812 473 T HA -0.175 4.175 4.350 0.000 0.000 0.264 473 T C 1.997 176.697 174.700 0.000 0.000 1.042 473 T CA 1.992 64.092 62.100 0.000 0.000 1.140 473 T CB -0.261 68.607 68.868 0.000 0.000 0.870 473 T HN 0.333 nan 8.240 nan 0.000 0.445 474 T N 1.207 115.761 114.554 0.000 0.000 2.881 474 T HA 0.014 4.364 4.350 0.000 0.000 0.270 474 T C 2.056 176.756 174.700 0.000 0.000 1.068 474 T CA 1.402 63.502 62.100 0.000 0.000 1.131 474 T CB -0.387 68.481 68.868 0.000 0.000 0.871 474 T HN 0.345 nan 8.240 nan 0.000 0.479 475 A N 1.090 123.910 122.820 0.000 0.000 1.854 475 A HA 0.110 4.430 4.320 0.000 0.000 0.214 475 A C 2.246 179.830 177.584 0.000 0.000 1.192 475 A CA 1.583 53.620 52.037 0.000 0.000 0.611 475 A CB -0.754 18.246 19.000 0.000 0.000 0.832 475 A HN 0.489 nan 8.150 nan 0.000 0.442 476 M N 0.228 119.828 119.600 0.000 0.000 2.279 476 M HA -0.084 4.396 4.480 0.000 0.000 0.264 476 M C 2.017 178.318 176.300 0.000 0.000 1.062 476 M CA 1.820 57.120 55.300 0.000 0.000 1.099 476 M CB -1.063 31.537 32.600 0.000 0.000 1.394 476 M HN 0.453 nan 8.290 nan 0.000 0.426 477 T N -0.626 113.928 114.554 0.000 0.000 2.777 477 T HA -0.122 4.228 4.350 0.000 0.000 0.266 477 T C 1.708 176.408 174.700 -0.000 0.000 1.040 477 T CA 1.425 63.525 62.100 0.000 0.000 1.141 477 T CB -0.084 68.784 68.868 0.000 0.000 0.868 477 T HN 0.258 nan 8.240 nan 0.000 0.444 478 E N 1.144 121.344 120.200 -0.000 0.000 2.107 478 E HA 0.005 4.355 4.350 0.000 0.000 0.191 478 E C 2.199 178.799 176.600 -0.000 0.000 0.982 478 E CA 0.347 56.747 56.400 -0.000 0.000 0.809 478 E CB -0.366 29.334 29.700 -0.000 0.000 0.756 478 E HN 0.217 nan 8.360 nan 0.000 0.459 479 N N 0.060 118.760 118.700 -0.000 0.000 2.272 479 N HA -0.133 4.608 4.740 0.000 0.000 0.185 479 N C 1.421 176.931 175.510 -0.000 0.000 1.014 479 N CA 1.206 54.256 53.050 -0.000 0.000 0.870 479 N CB 0.018 38.505 38.487 0.000 0.000 0.975 479 N HN 0.183 nan 8.380 nan 0.000 0.433 480 A N 0.757 123.577 122.820 -0.000 0.000 1.897 480 A HA -0.077 4.243 4.320 0.000 0.000 0.215 480 A C 2.256 179.840 177.584 -0.000 0.000 1.181 480 A CA 1.012 53.048 52.037 -0.000 0.000 0.620 480 A CB -0.384 18.616 19.000 -0.000 0.000 0.821 480 A HN 0.238 nan 8.150 nan 0.000 0.443 481 K N -0.175 120.225 120.400 -0.000 0.000 1.978 481 K HA -0.199 4.121 4.320 0.000 0.000 0.214 481 K C 1.803 178.403 176.600 -0.000 0.000 1.049 481 K CA 1.710 57.996 56.287 -0.000 0.000 0.939 481 K CB -0.284 32.216 32.500 -0.000 0.000 0.721 481 K HN 0.425 nan 8.250 nan 0.000 0.441 482 N N 0.720 119.419 118.700 -0.000 0.000 2.137 482 N HA -0.196 4.544 4.740 0.000 0.000 0.190 482 N C 1.650 177.159 175.510 -0.000 0.000 1.017 482 N CA 1.405 54.455 53.050 -0.000 0.000 0.859 482 N CB -0.429 38.058 38.487 -0.000 0.000 1.002 482 N HN 0.291 nan 8.380 nan 0.000 0.428 483 A N 1.331 124.151 122.820 -0.000 0.000 1.902 483 A HA -0.151 4.169 4.320 0.000 0.000 0.217 483 A C 2.135 179.719 177.584 -0.000 0.000 1.181 483 A CA 1.366 53.403 52.037 -0.000 0.000 0.623 483 A CB -0.407 18.593 19.000 -0.000 0.000 0.818 483 A HN 0.343 nan 8.150 nan 0.000 0.443 484 E N -0.552 119.648 120.200 -0.000 0.000 2.072 484 E HA -0.140 4.211 4.350 0.000 0.000 0.190 484 E C 1.906 178.506 176.600 -0.000 0.000 0.982 484 E CA 0.870 57.270 56.400 -0.000 0.000 0.803 484 E CB -0.131 29.569 29.700 -0.000 0.000 0.755 484 E HN 0.492 nan 8.360 nan 0.000 0.453 485 E N 0.669 120.869 120.200 -0.000 0.000 2.160 485 E HA -0.162 4.188 4.350 0.000 0.000 0.195 485 E C 2.061 178.661 176.600 -0.000 0.000 0.991 485 E CA 0.774 57.173 56.400 -0.000 0.000 0.810 485 E CB -0.060 29.640 29.700 -0.000 0.000 0.742 485 E HN 0.380 nan 8.360 nan 0.000 0.466 486 I N 0.514 121.083 120.570 -0.000 0.000 2.333 486 I HA -0.181 3.989 4.170 0.000 0.000 0.246 486 I C 2.196 178.313 176.117 -0.001 0.000 1.106 486 I CA 0.985 62.285 61.300 -0.001 0.000 1.411 486 I CB -0.289 37.711 38.000 -0.000 0.000 1.082 486 I HN 0.035 nan 8.210 nan 0.000 0.420 487 T N 0.475 115.029 114.554 -0.001 0.000 2.720 487 T HA -0.238 4.112 4.350 0.000 0.000 0.268 487 T C 1.734 176.434 174.700 -0.001 0.000 1.037 487 T CA 1.744 63.844 62.100 -0.001 0.000 1.144 487 T CB -0.546 68.322 68.868 -0.000 0.000 0.864 487 T HN 0.416 nan 8.240 nan 0.000 0.444 488 N N 0.351 119.050 118.700 -0.001 0.000 2.223 488 N HA -0.106 4.635 4.740 0.000 0.000 0.185 488 N C 1.751 177.261 175.510 -0.001 0.000 1.016 488 N CA 1.145 54.194 53.050 -0.001 0.000 0.863 488 N CB 0.010 38.497 38.487 -0.001 0.000 0.983 488 N HN 0.241 nan 8.380 nan 0.000 0.429 489 S N 0.047 115.747 115.700 -0.001 0.000 2.387 489 S HA -0.035 4.435 4.470 0.000 0.000 0.226 489 S C 2.076 176.676 174.600 -0.001 0.000 1.026 489 S CA 0.497 58.697 58.200 -0.001 0.000 0.972 489 S CB -0.096 63.104 63.200 -0.001 0.000 0.814 489 S HN 0.158 nan 8.310 nan 0.000 0.477 490 V N 2.188 122.102 119.914 -0.001 0.000 2.392 490 V HA -0.207 3.913 4.120 0.000 0.000 0.249 490 V C 2.394 178.487 176.094 -0.001 0.000 1.059 490 V CA 1.778 64.077 62.300 -0.001 0.000 1.051 490 V CB -0.529 31.294 31.823 -0.001 0.000 0.658 490 V HN 0.438 nan 8.190 nan 0.000 0.455 491 K N -0.249 120.151 120.400 -0.001 0.000 2.097 491 K HA -0.218 4.102 4.320 0.000 0.000 0.206 491 K C 2.192 178.792 176.600 -0.001 0.000 1.049 491 K CA 1.724 58.010 56.287 -0.001 0.000 0.933 491 K CB -0.087 32.413 32.500 -0.001 0.000 0.717 491 K HN 0.538 nan 8.250 nan 0.000 0.442 492 E N -0.074 120.125 120.200 -0.001 0.000 2.028 492 E HA -0.154 4.196 4.350 0.000 0.000 0.191 492 E C 2.016 178.616 176.600 -0.001 0.000 0.988 492 E CA 1.397 57.796 56.400 -0.001 0.000 0.799 492 E CB 0.054 29.753 29.700 -0.001 0.000 0.755 492 E HN 0.104 nan 8.360 nan 0.000 0.447 493 V N 1.780 121.694 119.914 -0.001 0.000 2.252 493 V HA -0.333 3.787 4.120 0.000 0.000 0.249 493 V C 1.819 177.912 176.094 -0.001 0.000 1.056 493 V CA 2.278 64.578 62.300 -0.001 0.000 1.022 493 V CB -0.805 31.018 31.823 -0.001 0.000 0.641 493 V HN 0.291 nan 8.190 nan 0.000 0.445 494 N N 0.063 118.762 118.700 -0.001 0.000 2.149 494 N HA -0.159 4.581 4.740 0.000 0.000 0.188 494 N C 1.803 177.312 175.510 -0.001 0.000 1.019 494 N CA 1.324 54.373 53.050 -0.001 0.000 0.857 494 N CB -0.319 38.167 38.487 -0.001 0.000 0.997 494 N HN 0.531 nan 8.380 nan 0.000 0.426 495 A N 1.106 123.925 122.820 -0.001 0.000 1.929 495 A HA -0.019 4.301 4.320 0.000 0.000 0.216 495 A C 2.048 179.631 177.584 -0.002 0.000 1.176 495 A CA 0.837 52.873 52.037 -0.001 0.000 0.628 495 A CB -0.143 18.857 19.000 -0.001 0.000 0.816 495 A HN 0.173 nan 8.150 nan 0.000 0.444 496 R N -0.381 120.118 120.500 -0.002 0.000 2.092 496 R HA -0.005 4.335 4.340 0.000 0.000 0.231 496 R C 1.942 178.241 176.300 -0.002 0.000 1.119 496 R CA 1.181 57.280 56.100 -0.002 0.000 0.970 496 R CB -0.562 29.737 30.300 -0.002 0.000 0.864 496 R HN 0.493 nan 8.270 nan 0.000 0.440 497 L N 0.630 121.852 121.223 -0.002 0.000 2.083 497 L HA -0.200 4.140 4.340 0.000 0.000 0.209 497 L C 2.696 179.564 176.870 -0.002 0.000 1.083 497 L CA 1.328 56.166 54.840 -0.002 0.000 0.752 497 L CB -0.387 41.671 42.059 -0.002 0.000 0.899 497 L HN 0.257 nan 8.230 nan 0.000 0.433 498 Q N -0.054 119.745 119.800 -0.002 0.000 2.224 498 Q HA -0.189 4.151 4.340 0.000 0.000 0.203 498 Q C 1.939 177.937 176.000 -0.002 0.000 0.970 498 Q CA 1.089 56.891 55.803 -0.002 0.000 0.865 498 Q CB 0.212 28.949 28.738 -0.002 0.000 0.922 498 Q HN 0.517 nan 8.270 nan 0.000 0.445 499 E N 0.228 120.427 120.200 -0.002 0.000 2.158 499 E HA -0.132 4.218 4.350 0.000 0.000 0.191 499 E C 1.964 178.563 176.600 -0.003 0.000 0.982 499 E CA 0.870 57.268 56.400 -0.002 0.000 0.823 499 E CB -0.021 29.678 29.700 -0.002 0.000 0.766 499 E HN 0.474 nan 8.360 nan 0.000 0.468 500 I N 0.368 120.937 120.570 -0.003 0.000 2.439 500 I HA -0.187 3.983 4.170 0.000 0.000 0.251 500 I C 1.934 178.049 176.117 -0.003 0.000 1.139 500 I CA 0.889 62.187 61.300 -0.003 0.000 1.438 500 I CB 0.118 38.116 38.000 -0.003 0.000 1.085 500 I HN -0.084 nan 8.210 nan 0.000 0.427 501 S N 1.510 117.208 115.700 -0.003 0.000 2.370 501 S HA -0.168 4.302 4.470 0.000 0.000 0.226 501 S C 2.212 176.810 174.600 -0.003 0.000 1.033 501 S CA 1.412 59.610 58.200 -0.003 0.000 1.011 501 S CB -0.542 62.657 63.200 -0.003 0.000 0.852 501 S HN 0.710 nan 8.310 nan 0.000 0.457 502 A N 1.481 124.300 122.820 -0.003 0.000 1.877 502 A HA -0.092 4.228 4.320 0.000 0.000 0.216 502 A C 2.338 179.919 177.584 -0.003 0.000 1.186 502 A CA 1.951 53.986 52.037 -0.003 0.000 0.620 502 A CB -0.938 18.060 19.000 -0.003 0.000 0.822 502 A HN 0.466 nan 8.150 nan 0.000 0.443 503 S N -0.508 115.190 115.700 -0.004 0.000 2.402 503 S HA -0.109 4.361 4.470 0.000 0.000 0.229 503 S C 1.949 176.547 174.600 -0.005 0.000 1.021 503 S CA 1.609 59.806 58.200 -0.004 0.000 0.974 503 S CB -0.482 62.715 63.200 -0.004 0.000 0.800 503 S HN 0.688 nan 8.310 nan 0.000 0.484 504 T N 1.946 116.497 114.554 -0.005 0.000 2.821 504 T HA -0.034 4.316 4.350 0.000 0.000 0.267 504 T C 1.754 176.451 174.700 -0.005 0.000 1.046 504 T CA 0.929 63.026 62.100 -0.005 0.000 1.139 504 T CB -0.170 68.695 68.868 -0.005 0.000 0.871 504 T HN 0.282 nan 8.240 nan 0.000 0.454 505 E N 0.817 121.014 120.200 -0.005 0.000 2.152 505 E HA -0.083 4.267 4.350 0.000 0.000 0.192 505 E C 2.212 178.809 176.600 -0.005 0.000 0.983 505 E CA 0.740 57.137 56.400 -0.005 0.000 0.818 505 E CB -0.163 29.535 29.700 -0.004 0.000 0.758 505 E HN 0.563 nan 8.360 nan 0.000 0.467 506 E N 0.778 120.975 120.200 -0.005 0.000 2.085 506 E HA -0.137 4.214 4.350 0.000 0.000 0.194 506 E C 1.992 178.589 176.600 -0.006 0.000 0.994 506 E CA 1.303 57.700 56.400 -0.005 0.000 0.801 506 E CB -0.126 29.572 29.700 -0.004 0.000 0.743 506 E HN 0.000 nan 8.360 nan 0.000 0.453 507 V N 0.048 119.958 119.914 -0.006 0.000 2.427 507 V HA -0.188 3.932 4.120 0.000 0.000 0.248 507 V C 2.457 178.546 176.094 -0.008 0.000 1.051 507 V CA 2.008 64.303 62.300 -0.008 0.000 1.048 507 V CB -0.768 31.050 31.823 -0.008 0.000 0.666 507 V HN 0.414 nan 8.190 nan 0.000 0.456 508 T N -1.424 113.125 114.554 -0.008 0.000 3.035 508 T HA -0.128 4.223 4.350 0.000 0.000 0.268 508 T C 2.076 176.772 174.700 -0.007 0.000 1.109 508 T CA 1.600 63.695 62.100 -0.008 0.000 1.119 508 T CB -0.113 68.751 68.868 -0.007 0.000 0.900 508 T HN 0.492 nan 8.240 nan 0.000 0.503 509 S N -0.061 115.635 115.700 -0.006 0.000 2.421 509 S HA 0.070 4.540 4.470 0.000 0.000 0.224 509 S C 2.038 176.634 174.600 -0.006 0.000 1.035 509 S CA 0.216 58.413 58.200 -0.006 0.000 0.953 509 S CB -0.097 63.100 63.200 -0.005 0.000 0.810 509 S HN 0.289 nan 8.310 nan 0.000 0.497 510 R N 1.027 121.523 120.500 -0.007 0.000 2.276 510 R HA 0.219 4.559 4.340 0.000 0.000 0.203 510 R C 1.922 178.216 176.300 -0.010 0.000 1.017 510 R CA 0.350 56.445 56.100 -0.008 0.000 1.010 510 R CB -1.209 29.086 30.300 -0.008 0.000 0.900 510 R HN 0.356 nan 8.270 nan 0.000 0.469 511 V N 0.947 120.854 119.914 -0.010 0.000 2.379 511 V HA -0.169 3.952 4.120 0.000 0.000 0.245 511 V C 2.484 178.571 176.094 -0.012 0.000 1.044 511 V CA 1.417 63.709 62.300 -0.013 0.000 1.036 511 V CB -0.264 31.550 31.823 -0.013 0.000 0.664 511 V HN 0.254 nan 8.190 nan 0.000 0.453 512 Q N -0.173 119.622 119.800 -0.009 0.000 2.050 512 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 512 Q C 2.367 178.363 176.000 -0.007 0.000 0.980 512 Q CA 2.262 58.060 55.803 -0.008 0.000 0.840 512 Q CB -0.565 28.169 28.738 -0.006 0.000 0.898 512 Q HN 0.622 nan 8.270 nan 0.000 0.424 513 T N 1.300 115.850 114.554 -0.007 0.000 2.759 513 T HA -0.152 4.198 4.350 0.000 0.000 0.269 513 T C 1.778 176.474 174.700 -0.007 0.000 1.042 513 T CA 1.066 63.162 62.100 -0.006 0.000 1.140 513 T CB -0.115 68.749 68.868 -0.005 0.000 0.864 513 T HN 0.084 nan 8.240 nan 0.000 0.455 514 I N 0.486 121.051 120.570 -0.009 0.000 2.500 514 I HA 0.062 4.232 4.170 0.000 0.000 0.252 514 I C 2.451 178.561 176.117 -0.011 0.000 1.142 514 I CA 0.835 62.129 61.300 -0.011 0.000 1.451 514 I CB -0.448 37.543 38.000 -0.015 0.000 1.093 514 I HN 0.037 nan 8.210 nan 0.000 0.430 515 R N 0.420 120.913 120.500 -0.011 0.000 2.073 515 R HA -0.149 4.191 4.340 0.000 0.000 0.234 515 R C 2.168 178.464 176.300 -0.006 0.000 1.134 515 R CA 1.485 57.578 56.100 -0.010 0.000 0.952 515 R CB -0.218 30.076 30.300 -0.010 0.000 0.850 515 R HN 0.424 nan 8.270 nan 0.000 0.433 516 E N 0.023 120.221 120.200 -0.005 0.000 2.085 516 E HA -0.176 4.174 4.350 0.000 0.000 0.194 516 E C 1.213 177.812 176.600 -0.002 0.000 0.994 516 E CA 1.003 57.401 56.400 -0.003 0.000 0.801 516 E CB -0.183 29.516 29.700 -0.002 0.000 0.743 516 E HN 0.395 nan 8.360 nan 0.000 0.453 517 N N 0.287 118.985 118.700 -0.003 0.000 2.515 517 N HA -0.028 4.712 4.740 0.000 0.000 0.191 517 N C 0.892 176.401 175.510 -0.001 0.000 1.182 517 N CA -0.092 52.957 53.050 -0.002 0.000 0.879 517 N CB 0.685 39.171 38.487 -0.003 0.000 0.984 517 N HN -0.032 nan 8.380 nan 0.000 0.453 518 V N -0.299 119.614 119.914 -0.002 0.000 3.562 518 V HA 0.032 4.152 4.120 0.000 0.000 0.270 518 V C 1.750 177.847 176.094 0.005 0.000 1.418 518 V CA 0.370 62.670 62.300 0.000 0.000 1.033 518 V CB 0.665 32.483 31.823 -0.008 0.000 0.820 518 V HN 0.192 nan 8.190 nan 0.000 0.441 519 Q N -0.534 119.268 119.800 0.004 0.000 2.134 519 Q HA -0.016 4.324 4.340 0.000 0.000 0.195 519 Q C 2.064 178.067 176.000 0.006 0.000 0.958 519 Q CA 1.157 56.964 55.803 0.006 0.000 0.840 519 Q CB -0.001 28.739 28.738 0.003 0.000 0.918 519 Q HN 0.558 nan 8.270 nan 0.000 0.467 520 M N 0.413 120.015 119.600 0.004 0.000 2.446 520 M HA -0.122 4.358 4.480 0.000 0.000 0.263 520 M C 1.698 178.001 176.300 0.006 0.000 1.066 520 M CA 0.586 55.889 55.300 0.005 0.000 1.087 520 M CB 0.122 32.724 32.600 0.003 0.000 1.406 520 M HN 0.258 nan 8.290 nan 0.000 0.459 521 L N 0.268 121.495 121.223 0.007 0.000 2.202 521 L HA -0.042 4.298 4.340 0.000 0.000 0.205 521 L C 2.145 179.022 176.870 0.011 0.000 1.083 521 L CA 1.662 56.508 54.840 0.009 0.000 0.790 521 L CB -0.702 41.362 42.059 0.009 0.000 0.942 521 L HN 0.110 nan 8.230 nan 0.000 0.452 522 K N 0.022 120.431 120.400 0.014 0.000 2.362 522 K HA -0.135 4.185 4.320 0.000 0.000 0.200 522 K C 1.626 178.233 176.600 0.012 0.000 1.046 522 K CA 0.818 57.115 56.287 0.017 0.000 0.952 522 K CB 0.160 32.674 32.500 0.023 0.000 0.753 522 K HN 0.452 nan 8.250 nan 0.000 0.466 523 E N 0.358 120.563 120.200 0.009 0.000 2.152 523 E HA -0.106 4.244 4.350 0.000 0.000 0.192 523 E C 1.859 178.462 176.600 0.006 0.000 0.983 523 E CA 0.515 56.920 56.400 0.007 0.000 0.818 523 E CB 0.122 29.825 29.700 0.006 0.000 0.758 523 E HN 0.224 nan 8.360 nan 0.000 0.467 524 I N 0.691 121.264 120.570 0.006 0.000 2.252 524 I HA -0.193 3.977 4.170 0.000 0.000 0.245 524 I C 2.458 178.577 176.117 0.004 0.000 1.102 524 I CA 0.804 62.107 61.300 0.005 0.000 1.385 524 I CB -1.211 36.792 38.000 0.005 0.000 1.064 524 I HN -0.037 nan 8.210 nan 0.000 0.414 525 V N 1.415 121.332 119.914 0.005 0.000 2.453 525 V HA -0.283 3.837 4.120 0.000 0.000 0.252 525 V C 2.596 178.691 176.094 0.002 0.000 1.068 525 V CA 1.944 64.245 62.300 0.002 0.000 1.070 525 V CB -1.153 30.673 31.823 0.005 0.000 0.664 525 V HN 0.489 nan 8.190 nan 0.000 0.461 526 A N -0.241 122.582 122.820 0.004 0.000 1.909 526 A HA 0.015 4.335 4.320 0.000 0.000 0.209 526 A C 2.336 179.922 177.584 0.003 0.000 1.247 526 A CA 0.897 52.935 52.037 0.003 0.000 0.660 526 A CB -0.510 18.493 19.000 0.004 0.000 0.910 526 A HN 0.385 nan 8.150 nan 0.000 0.465 527 R N -1.325 119.177 120.500 0.004 0.000 2.162 527 R HA -0.300 4.040 4.340 0.000 0.000 0.245 527 R C 2.105 178.408 176.300 0.005 0.000 1.129 527 R CA 3.133 59.235 56.100 0.004 0.000 0.940 527 R CB -1.078 29.225 30.300 0.005 0.000 0.875 527 R HN 0.618 nan 8.270 nan 0.000 0.437 528 Y N -1.028 119.275 120.300 0.005 0.000 2.186 528 Y HA 0.388 4.938 4.550 0.000 0.000 0.286 528 Y C 1.465 177.368 175.900 0.005 0.000 1.109 528 Y CA 1.250 59.354 58.100 0.006 0.000 1.099 528 Y CB -0.652 37.813 38.460 0.008 0.000 1.030 528 Y HN 0.648 nan 8.280 nan 0.000 0.495 529 K N 0.000 120.402 120.400 0.004 0.000 2.780 529 K HA 0.000 4.320 4.320 0.000 0.000 0.191 529 K CA 0.000 nan 56.287 nan 0.000 0.838 529 K CB 0.000 nan 32.500 nan 0.000 1.064 529 K HN 0.000 nan 8.250 nan 0.000 0.543