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 1pq9_1_D DATA FIRST_RESID 220 DATA SEQUENCE LTAAQELMIQ QLVAAQLQCN KRSXXXXXXV TPWXXXXXXX SRDARQQRFA DATA SEQUENCE HFTELAIISV QEIVDFAKQV PGFLQLGRED QIALLKASTI EIMLLETARR DATA SEQUENCE YNHETECITF XXXFTYSKDD FHRAGLQVEF INPIFEFSRA MRRLGLDDAE DATA SEQUENCE YALLIAINIF SADRPNVQEP GRVEALQQPY VEALLSYTRI KRPQDQLRFP DATA SEQUENCE RMLMKLVSLR TLSSVHSEQV FALRXXXXKL PPLLSEIWD 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 220 L HA 0.000 nan 4.340 nan 0.000 0.249 220 L C 0.000 176.876 176.870 0.009 0.000 1.165 220 L CA 0.000 54.849 54.840 0.015 0.000 0.813 220 L CB 0.000 42.088 42.059 0.048 0.000 0.961 221 T N -1.226 113.331 114.554 0.006 0.000 2.868 221 T HA 0.502 4.852 4.350 0.000 0.000 0.292 221 T C 1.211 175.915 174.700 0.006 0.000 1.028 221 T CA 0.139 62.239 62.100 0.000 0.000 1.059 221 T CB 1.707 70.570 68.868 -0.009 0.000 0.991 221 T HN 0.726 nan 8.240 nan 0.000 0.531 222 A N 1.824 124.646 122.820 0.003 0.000 1.940 222 A HA 0.112 4.432 4.320 0.000 0.000 0.219 222 A C 2.672 180.258 177.584 0.004 0.000 1.176 222 A CA 2.023 54.063 52.037 0.006 0.000 0.631 222 A CB -1.569 17.433 19.000 0.003 0.000 0.814 222 A HN 1.302 nan 8.150 nan 0.000 0.446 223 A N -0.783 122.033 122.820 -0.006 0.000 1.902 223 A HA -0.234 4.086 4.320 0.000 0.000 0.217 223 A C 2.129 179.703 177.584 -0.017 0.000 1.181 223 A CA 1.725 53.753 52.037 -0.016 0.000 0.623 223 A CB -0.590 18.393 19.000 -0.028 0.000 0.818 223 A HN 0.661 nan 8.150 nan 0.000 0.443 224 Q N -0.712 119.081 119.800 -0.011 0.000 2.119 224 Q HA -0.151 4.189 4.340 0.000 0.000 0.201 224 Q C 1.977 177.993 176.000 0.027 0.000 0.972 224 Q CA 1.312 57.114 55.803 -0.002 0.000 0.847 224 Q CB -0.136 28.609 28.738 0.013 0.000 0.903 224 Q HN 0.672 nan 8.270 nan 0.000 0.433 225 E N 0.617 120.837 120.200 0.034 0.000 2.072 225 E HA -0.182 4.168 4.350 0.000 0.000 0.191 225 E C 2.092 178.715 176.600 0.039 0.000 0.985 225 E CA 0.767 57.196 56.400 0.048 0.000 0.801 225 E CB -0.116 29.610 29.700 0.043 0.000 0.750 225 E HN 0.231 nan 8.360 nan 0.000 0.452 226 L N 0.962 122.200 121.223 0.026 0.000 2.056 226 L HA -0.114 4.226 4.340 0.000 0.000 0.207 226 L C 2.413 179.302 176.870 0.032 0.000 1.078 226 L CA 1.593 56.448 54.840 0.024 0.000 0.749 226 L CB -0.438 41.629 42.059 0.013 0.000 0.901 226 L HN 0.089 nan 8.230 nan 0.000 0.433 227 M N -0.914 118.702 119.600 0.026 0.000 2.086 227 M HA -0.220 4.260 4.480 0.000 0.000 0.261 227 M C 2.223 178.578 176.300 0.092 0.000 1.067 227 M CA 2.143 57.472 55.300 0.047 0.000 1.116 227 M CB -0.245 32.343 32.600 -0.020 0.000 1.348 227 M HN 0.361 nan 8.290 nan 0.000 0.407 228 I N 0.249 120.861 120.570 0.070 0.000 2.202 228 I HA -0.303 3.867 4.170 0.000 0.000 0.242 228 I C 2.480 178.632 176.117 0.058 0.000 1.091 228 I CA 1.356 62.693 61.300 0.061 0.000 1.368 228 I CB -0.526 37.485 38.000 0.019 0.000 1.058 228 I HN 0.422 nan 8.210 nan 0.000 0.410 229 Q N 0.109 119.941 119.800 0.053 0.000 2.135 229 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 229 Q C 2.277 178.309 176.000 0.055 0.000 0.981 229 Q CA 1.318 57.151 55.803 0.050 0.000 0.856 229 Q CB -0.158 28.606 28.738 0.044 0.000 0.902 229 Q HN 0.471 nan 8.270 nan 0.000 0.425 230 Q N 0.672 120.506 119.800 0.057 0.000 2.046 230 Q HA -0.131 4.210 4.340 0.000 0.000 0.200 230 Q C 2.133 178.170 176.000 0.062 0.000 0.975 230 Q CA 1.101 56.934 55.803 0.049 0.000 0.836 230 Q CB -0.061 28.703 28.738 0.044 0.000 0.896 230 Q HN 0.433 nan 8.270 nan 0.000 0.428 231 L N -0.117 121.165 121.223 0.099 0.000 2.042 231 L HA -0.197 4.143 4.340 0.000 0.000 0.210 231 L C 2.530 179.536 176.870 0.225 0.000 1.076 231 L CA 0.890 55.832 54.840 0.169 0.000 0.749 231 L CB -0.612 41.578 42.059 0.218 0.000 0.893 231 L HN 0.039 nan 8.230 nan 0.000 0.432 232 V N 0.071 120.064 119.914 0.131 0.000 2.307 232 V HA -0.247 3.873 4.120 0.000 0.000 0.245 232 V C 2.762 178.910 176.094 0.090 0.000 1.045 232 V CA 1.823 64.180 62.300 0.095 0.000 1.024 232 V CB -0.819 31.037 31.823 0.054 0.000 0.651 232 V HN 0.465 nan 8.190 nan 0.000 0.449 233 A N -0.019 122.847 122.820 0.076 0.000 1.902 233 A HA -0.089 4.231 4.320 0.000 0.000 0.217 233 A C 2.428 180.058 177.584 0.077 0.000 1.181 233 A CA 1.982 54.055 52.037 0.060 0.000 0.623 233 A CB -0.800 18.226 19.000 0.042 0.000 0.818 233 A HN 0.563 nan 8.150 nan 0.000 0.443 234 A N -0.663 122.220 122.820 0.104 0.000 1.908 234 A HA -0.260 4.060 4.320 0.000 0.000 0.218 234 A C 2.176 179.918 177.584 0.262 0.000 1.181 234 A CA 2.097 54.216 52.037 0.137 0.000 0.627 234 A CB -0.616 18.400 19.000 0.027 0.000 0.818 234 A HN 0.646 nan 8.150 nan 0.000 0.445 235 Q N -0.949 119.030 119.800 0.300 0.000 2.020 235 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 235 Q C 1.954 177.971 176.000 0.027 0.000 0.982 235 Q CA 1.821 57.684 55.803 0.100 0.000 0.838 235 Q CB -0.340 28.391 28.738 -0.012 0.000 0.899 235 Q HN 0.521 nan 8.270 nan 0.000 0.423 236 L N 0.590 121.832 121.223 0.032 0.000 2.012 236 L HA -0.245 4.095 4.340 0.000 0.000 0.210 236 L C 2.208 179.082 176.870 0.008 0.000 1.073 236 L CA 1.940 56.784 54.840 0.006 0.000 0.748 236 L CB -0.360 41.706 42.059 0.012 0.000 0.891 236 L HN 0.337 nan 8.230 nan 0.000 0.431 237 Q N -2.067 117.750 119.800 0.028 0.000 2.230 237 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 237 Q C 2.374 178.385 176.000 0.018 0.000 0.963 237 Q CA 1.534 57.349 55.803 0.020 0.000 0.866 237 Q CB -0.347 28.406 28.738 0.025 0.000 0.931 237 Q HN 0.571 nan 8.270 nan 0.000 0.452 238 C N 0.846 120.167 119.300 0.035 0.000 2.457 238 C HA -0.044 4.416 4.460 0.000 0.000 0.278 238 C C 2.437 177.417 174.990 -0.017 0.000 1.309 238 C CA 0.166 59.198 59.018 0.024 0.000 1.735 238 C CB -1.073 26.706 27.740 0.066 0.000 1.992 238 C HN 0.560 nan 8.230 nan 0.000 0.493 239 N N 0.923 119.603 118.700 -0.034 0.000 2.025 239 N HA -0.152 4.588 4.740 0.000 0.000 0.194 239 N C 1.825 177.306 175.510 -0.048 0.000 1.044 239 N CA 1.348 54.365 53.050 -0.054 0.000 0.851 239 N CB -0.202 38.247 38.487 -0.063 0.000 1.036 239 N HN 0.542 nan 8.380 nan 0.000 0.422 240 K N 0.846 121.225 120.400 -0.035 0.000 2.034 240 K HA -0.211 4.109 4.320 0.000 0.000 0.214 240 K C 2.059 178.640 176.600 -0.032 0.000 1.051 240 K CA 1.178 57.446 56.287 -0.032 0.000 0.931 240 K CB -0.258 32.230 32.500 -0.021 0.000 0.715 240 K HN 0.032 nan 8.250 nan 0.000 0.446 241 R N 1.446 121.932 120.500 -0.024 0.000 2.178 241 R HA -0.144 4.196 4.340 0.000 0.000 0.257 241 R C 0.905 177.186 176.300 -0.030 0.000 1.163 241 R CA 1.956 58.043 56.100 -0.022 0.000 0.981 241 R CB -0.317 29.974 30.300 -0.015 0.000 0.878 241 R HN 0.321 nan 8.270 nan 0.000 0.454 250 T N 6.576 121.270 114.554 0.232 0.000 2.908 250 T HA 0.225 4.575 4.350 0.000 0.000 0.301 250 T C -2.416 172.406 174.700 0.203 0.000 1.019 250 T CA -0.065 62.153 62.100 0.197 0.000 1.152 250 T CB 0.623 69.600 68.868 0.183 0.000 0.966 250 T HN 0.442 nan 8.240 nan 0.000 0.540 251 P HA 0.065 nan 4.420 nan 0.000 0.280 251 P C 0.519 177.754 177.300 -0.109 0.000 1.244 251 P CA -0.852 62.239 63.100 -0.016 0.000 0.784 251 P CB 0.531 32.241 31.700 0.017 0.000 0.913 261 R N 1.869 122.331 120.500 -0.063 0.000 2.060 261 R HA 0.106 4.446 4.340 0.000 0.000 0.225 261 R C 1.697 177.960 176.300 -0.062 0.000 1.155 261 R CA 1.942 58.005 56.100 -0.061 0.000 0.930 261 R CB -1.882 28.389 30.300 -0.048 0.000 0.829 261 R HN 0.543 nan 8.270 nan 0.000 0.433 262 D N 0.461 120.828 120.400 -0.054 0.000 2.178 262 D HA -0.064 4.576 4.640 0.000 0.000 0.201 262 D C 2.161 178.420 176.300 -0.070 0.000 0.980 262 D CA 1.476 55.447 54.000 -0.050 0.000 0.842 262 D CB -0.137 40.638 40.800 -0.041 0.000 0.948 262 D HN 0.548 nan 8.370 nan 0.000 0.472 263 A N 1.509 124.272 122.820 -0.096 0.000 1.877 263 A HA -0.166 4.154 4.320 0.000 0.000 0.216 263 A C 2.224 179.705 177.584 -0.172 0.000 1.186 263 A CA 0.927 52.875 52.037 -0.148 0.000 0.620 263 A CB -0.352 18.553 19.000 -0.159 0.000 0.822 263 A HN 0.059 nan 8.150 nan 0.000 0.443 264 R N -0.517 119.901 120.500 -0.137 0.000 2.096 264 R HA -0.126 4.214 4.340 0.000 0.000 0.235 264 R C 2.361 178.622 176.300 -0.063 0.000 1.127 264 R CA 1.539 57.561 56.100 -0.129 0.000 0.968 264 R CB -0.342 29.883 30.300 -0.125 0.000 0.861 264 R HN 0.683 nan 8.270 nan 0.000 0.440 265 Q N -0.012 119.767 119.800 -0.035 0.000 2.167 265 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 265 Q C 1.912 177.968 176.000 0.093 0.000 0.970 265 Q CA 1.118 56.946 55.803 0.042 0.000 0.855 265 Q CB 0.051 28.800 28.738 0.019 0.000 0.911 265 Q HN 0.468 nan 8.270 nan 0.000 0.438 266 Q N -0.132 119.676 119.800 0.014 0.000 2.354 266 Q HA 0.019 4.359 4.340 0.000 0.000 0.203 266 Q C 1.883 177.904 176.000 0.035 0.000 0.933 266 Q CA 0.239 56.055 55.803 0.021 0.000 0.901 266 Q CB 0.345 29.060 28.738 -0.038 0.000 1.007 266 Q HN 0.265 nan 8.270 nan 0.000 0.495 267 R N -0.644 119.809 120.500 -0.078 0.000 2.153 267 R HA -0.058 4.282 4.340 0.000 0.000 0.218 267 R C 1.856 178.265 176.300 0.181 0.000 1.072 267 R CA 0.723 56.758 56.100 -0.108 0.000 0.990 267 R CB -0.056 29.917 30.300 -0.546 0.000 0.889 267 R HN 0.177 nan 8.270 nan 0.000 0.452 268 F N 1.426 121.364 119.950 -0.021 0.000 2.187 268 F HA 0.053 4.580 4.527 0.000 0.000 0.295 268 F C 2.211 178.089 175.800 0.130 0.000 1.091 268 F CA 0.937 58.939 58.000 0.004 0.000 1.308 268 F CB -0.216 38.754 39.000 -0.050 0.000 1.030 268 F HN -0.081 nan 8.300 nan 0.000 0.487 269 A N -0.531 122.329 122.820 0.067 0.000 1.902 269 A HA -0.257 4.063 4.320 0.000 0.000 0.217 269 A C 2.042 179.660 177.584 0.058 0.000 1.181 269 A CA 1.930 53.966 52.037 -0.002 0.000 0.623 269 A CB -1.420 17.633 19.000 0.090 0.000 0.818 269 A HN 0.642 nan 8.150 nan 0.000 0.443 270 H N -1.641 117.495 119.070 0.110 0.000 2.387 270 H HA -0.134 4.422 4.556 0.000 0.000 0.299 270 H C 1.569 177.004 175.328 0.178 0.000 1.099 270 H CA 2.010 58.180 56.048 0.202 0.000 1.315 270 H CB -0.337 29.650 29.762 0.374 0.000 1.380 270 H HN 0.401 nan 8.280 nan 0.000 0.513 271 F N 0.547 120.395 119.950 -0.170 0.000 2.146 271 F HA -0.149 4.378 4.527 0.000 0.000 0.298 271 F C 2.881 178.493 175.800 -0.313 0.000 1.096 271 F CA 1.874 59.681 58.000 -0.321 0.000 1.275 271 F CB -0.980 37.862 39.000 -0.262 0.000 1.008 271 F HN 0.406 nan 8.300 nan 0.000 0.480 272 T N -2.859 111.578 114.554 -0.194 0.000 2.915 272 T HA -0.143 4.207 4.350 0.000 0.000 0.269 272 T C 1.701 176.333 174.700 -0.114 0.000 1.071 272 T CA 1.435 63.423 62.100 -0.186 0.000 1.132 272 T CB -0.428 68.261 68.868 -0.299 0.000 0.878 272 T HN 0.319 nan 8.240 nan 0.000 0.479 273 E N 0.920 121.054 120.200 -0.109 0.000 2.107 273 E HA 0.097 4.447 4.350 0.000 0.000 0.191 273 E C 2.164 178.700 176.600 -0.107 0.000 0.982 273 E CA 0.719 57.075 56.400 -0.074 0.000 0.809 273 E CB -0.279 29.413 29.700 -0.013 0.000 0.756 273 E HN 0.463 nan 8.360 nan 0.000 0.459 274 L N 0.596 121.701 121.223 -0.197 0.000 2.017 274 L HA -0.183 4.157 4.340 0.000 0.000 0.208 274 L C 2.574 179.351 176.870 -0.156 0.000 1.073 274 L CA 1.127 55.837 54.840 -0.217 0.000 0.745 274 L CB -0.484 41.338 42.059 -0.395 0.000 0.894 274 L HN 0.150 nan 8.230 nan 0.000 0.432 275 A N -0.017 122.724 122.820 -0.131 0.000 1.972 275 A HA -0.142 4.178 4.320 0.000 0.000 0.219 275 A C 2.220 179.785 177.584 -0.033 0.000 1.169 275 A CA 1.359 53.383 52.037 -0.022 0.000 0.635 275 A CB -0.611 18.457 19.000 0.114 0.000 0.810 275 A HN 0.366 nan 8.150 nan 0.000 0.446 276 I N -0.594 119.938 120.570 -0.063 0.000 2.252 276 I HA -0.221 3.949 4.170 0.000 0.000 0.245 276 I C 2.238 178.310 176.117 -0.075 0.000 1.102 276 I CA 1.062 62.314 61.300 -0.080 0.000 1.385 276 I CB -0.220 37.738 38.000 -0.070 0.000 1.064 276 I HN 0.290 nan 8.210 nan 0.000 0.414 277 I N 0.023 120.551 120.570 -0.070 0.000 2.208 277 I HA -0.318 3.852 4.170 0.000 0.000 0.245 277 I C 2.547 178.623 176.117 -0.069 0.000 1.097 277 I CA 1.398 62.658 61.300 -0.066 0.000 1.363 277 I CB -0.214 37.745 38.000 -0.068 0.000 1.051 277 I HN 0.145 nan 8.210 nan 0.000 0.413 278 S N -0.082 115.575 115.700 -0.071 0.000 2.383 278 S HA -0.105 4.365 4.470 0.000 0.000 0.227 278 S C 2.070 176.632 174.600 -0.063 0.000 1.026 278 S CA 0.934 59.094 58.200 -0.068 0.000 0.981 278 S CB -0.133 63.032 63.200 -0.058 0.000 0.818 278 S HN 0.213 nan 8.310 nan 0.000 0.472 279 V N 2.539 122.412 119.914 -0.068 0.000 2.343 279 V HA -0.219 3.901 4.120 0.000 0.000 0.247 279 V C 2.699 178.743 176.094 -0.083 0.000 1.051 279 V CA 1.977 64.222 62.300 -0.093 0.000 1.036 279 V CB -0.712 31.012 31.823 -0.164 0.000 0.654 279 V HN 0.569 nan 8.190 nan 0.000 0.451 280 Q N 0.304 120.060 119.800 -0.074 0.000 2.050 280 Q HA -0.271 4.069 4.340 0.000 0.000 0.202 280 Q C 2.128 178.101 176.000 -0.044 0.000 0.980 280 Q CA 2.221 57.990 55.803 -0.058 0.000 0.840 280 Q CB -0.213 28.494 28.738 -0.052 0.000 0.898 280 Q HN 0.732 nan 8.270 nan 0.000 0.424 281 E N 0.333 120.505 120.200 -0.046 0.000 2.077 281 E HA -0.161 4.189 4.350 0.000 0.000 0.193 281 E C 2.143 178.733 176.600 -0.016 0.000 0.989 281 E CA 1.323 57.703 56.400 -0.034 0.000 0.800 281 E CB -0.119 29.546 29.700 -0.058 0.000 0.746 281 E HN 0.450 nan 8.360 nan 0.000 0.452 282 I N 0.436 120.979 120.570 -0.044 0.000 2.315 282 I HA -0.245 3.925 4.170 0.000 0.000 0.248 282 I C 2.308 178.405 176.117 -0.033 0.000 1.117 282 I CA 0.622 61.899 61.300 -0.037 0.000 1.404 282 I CB -0.125 37.833 38.000 -0.069 0.000 1.071 282 I HN -0.017 nan 8.210 nan 0.000 0.419 283 V N 0.823 120.705 119.914 -0.054 0.000 2.261 283 V HA -0.320 3.800 4.120 0.000 0.000 0.246 283 V C 2.073 178.130 176.094 -0.063 0.000 1.047 283 V CA 2.167 64.426 62.300 -0.069 0.000 1.015 283 V CB -0.636 31.160 31.823 -0.044 0.000 0.642 283 V HN 0.394 nan 8.190 nan 0.000 0.446 284 D N -0.684 119.702 120.400 -0.023 0.000 2.149 284 D HA -0.191 4.449 4.640 0.000 0.000 0.198 284 D C 1.817 178.107 176.300 -0.016 0.000 0.990 284 D CA 1.331 55.324 54.000 -0.012 0.000 0.839 284 D CB -0.316 40.488 40.800 0.007 0.000 0.948 284 D HN 0.484 nan 8.370 nan 0.000 0.460 285 F N 1.389 121.260 119.950 -0.131 0.000 2.113 285 F HA -0.051 4.476 4.527 0.000 0.000 0.297 285 F C 2.213 177.883 175.800 -0.216 0.000 1.103 285 F CA 1.444 59.357 58.000 -0.144 0.000 1.248 285 F CB -0.317 38.597 39.000 -0.144 0.000 0.999 285 F HN -0.058 nan 8.300 nan 0.000 0.475 286 A N 0.271 122.912 122.820 -0.298 0.000 1.940 286 A HA -0.209 4.111 4.320 0.000 0.000 0.219 286 A C 2.059 179.263 177.584 -0.634 0.000 1.176 286 A CA 1.773 53.381 52.037 -0.716 0.000 0.631 286 A CB -0.616 17.718 19.000 -1.109 0.000 0.814 286 A HN 0.303 nan 8.150 nan 0.000 0.446 287 K N 0.059 120.272 120.400 -0.312 0.000 2.209 287 K HA -0.053 4.267 4.320 0.000 0.000 0.204 287 K C 1.919 178.473 176.600 -0.076 0.000 1.048 287 K CA 1.097 57.354 56.287 -0.050 0.000 0.940 287 K CB -0.213 32.285 32.500 -0.005 0.000 0.729 287 K HN 0.534 nan 8.250 nan 0.000 0.451 288 Q N 0.043 119.714 119.800 -0.216 0.000 2.432 288 Q HA 0.058 4.398 4.340 0.000 0.000 0.205 288 Q C -0.104 175.755 176.000 -0.234 0.000 0.945 288 Q CA 0.171 55.848 55.803 -0.210 0.000 0.924 288 Q CB 0.253 28.846 28.738 -0.241 0.000 1.016 288 Q HN 0.004 nan 8.270 nan 0.000 0.503 289 V N 4.178 123.905 119.914 -0.313 0.000 2.439 289 V HA 0.093 4.213 4.120 0.000 0.000 0.271 289 V C -2.106 174.071 176.094 0.137 0.000 1.040 289 V CA -1.244 60.956 62.300 -0.166 0.000 1.002 289 V CB 0.322 31.977 31.823 -0.280 0.000 1.000 289 V HN 0.039 nan 8.190 nan 0.000 0.477 290 P HA 0.207 nan 4.420 nan 0.000 0.262 290 P C 1.031 178.524 177.300 0.323 0.000 1.182 290 P CA 1.502 64.735 63.100 0.222 0.000 0.761 290 P CB 0.607 32.412 31.700 0.175 0.000 0.795 291 G N 2.553 111.492 108.800 0.231 0.000 2.349 291 G HA2 -0.361 3.599 3.960 0.000 0.000 0.213 291 G HA3 -0.361 3.599 3.960 0.000 0.000 0.213 291 G C 0.939 176.026 174.900 0.312 0.000 1.044 291 G CA 0.153 45.363 45.100 0.183 0.000 0.633 291 G HN 0.474 nan 8.290 nan 0.000 0.506 292 F N 1.726 121.887 119.950 0.353 0.000 2.095 292 F HA 0.150 4.677 4.527 0.000 0.000 0.298 292 F C 2.465 178.348 175.800 0.137 0.000 1.104 292 F CA 2.437 60.604 58.000 0.279 0.000 1.232 292 F CB -0.235 38.821 39.000 0.093 0.000 0.987 292 F HN 0.205 nan 8.300 nan 0.000 0.475 293 L N 0.254 121.557 121.223 0.133 0.000 2.478 293 L HA -0.100 4.240 4.340 0.000 0.000 0.223 293 L C 2.296 179.146 176.870 -0.034 0.000 1.140 293 L CA 0.785 55.632 54.840 0.012 0.000 0.842 293 L CB -0.734 41.380 42.059 0.092 0.000 0.953 293 L HN 0.348 nan 8.230 nan 0.000 0.452 294 Q N 0.366 120.159 119.800 -0.011 0.000 2.451 294 Q HA 0.024 4.364 4.340 0.000 0.000 0.206 294 Q C 0.773 176.739 176.000 -0.056 0.000 0.947 294 Q CA 0.230 56.018 55.803 -0.025 0.000 0.937 294 Q CB 0.070 28.804 28.738 -0.007 0.000 1.025 294 Q HN 0.440 nan 8.270 nan 0.000 0.511 295 L N 1.621 122.782 121.223 -0.103 0.000 2.464 295 L HA 0.289 4.629 4.340 0.000 0.000 0.264 295 L C 0.952 177.743 176.870 -0.132 0.000 1.199 295 L CA -0.181 54.585 54.840 -0.124 0.000 0.818 295 L CB 0.379 42.326 42.059 -0.188 0.000 1.102 295 L HN 0.192 nan 8.230 nan 0.000 0.473 296 G N 0.285 109.028 108.800 -0.094 0.000 2.594 296 G HA2 0.062 4.022 3.960 0.000 0.000 0.243 296 G HA3 0.062 4.022 3.960 0.000 0.000 0.243 296 G C 0.735 175.576 174.900 -0.098 0.000 1.229 296 G CA -0.315 44.739 45.100 -0.076 0.000 0.843 296 G HN 0.810 nan 8.290 nan 0.000 0.578 297 R N 0.022 120.480 120.500 -0.070 0.000 2.096 297 R HA -0.111 4.230 4.340 0.000 0.000 0.235 297 R C 2.243 178.513 176.300 -0.050 0.000 1.127 297 R CA 1.799 57.861 56.100 -0.063 0.000 0.968 297 R CB -0.148 30.133 30.300 -0.032 0.000 0.861 297 R HN 0.655 nan 8.270 nan 0.000 0.440 298 E N 0.609 120.788 120.200 -0.035 0.000 2.038 298 E HA -0.188 4.162 4.350 0.000 0.000 0.195 298 E C 1.571 178.160 176.600 -0.017 0.000 1.000 298 E CA 1.921 58.310 56.400 -0.017 0.000 0.803 298 E CB -0.159 29.535 29.700 -0.011 0.000 0.750 298 E HN 0.319 nan 8.360 nan 0.000 0.448 299 D N -0.133 120.245 120.400 -0.036 0.000 2.117 299 D HA -0.146 4.494 4.640 0.000 0.000 0.197 299 D C 1.950 178.213 176.300 -0.061 0.000 0.987 299 D CA 0.875 54.855 54.000 -0.032 0.000 0.829 299 D CB -0.254 40.525 40.800 -0.036 0.000 0.961 299 D HN 0.261 nan 8.370 nan 0.000 0.460 300 Q N 0.006 119.700 119.800 -0.177 0.000 2.077 300 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 300 Q C 2.431 178.489 176.000 0.096 0.000 0.989 300 Q CA 0.989 56.623 55.803 -0.282 0.000 0.853 300 Q CB -0.125 28.378 28.738 -0.392 0.000 0.907 300 Q HN 0.349 nan 8.270 nan 0.000 0.418 301 I N 0.276 120.877 120.570 0.050 0.000 2.179 301 I HA -0.292 3.878 4.170 0.000 0.000 0.242 301 I C 2.399 178.559 176.117 0.072 0.000 1.088 301 I CA 1.046 62.388 61.300 0.070 0.000 1.357 301 I CB -0.364 37.655 38.000 0.031 0.000 1.051 301 I HN 0.188 nan 8.210 nan 0.000 0.409 302 A N 0.678 123.531 122.820 0.056 0.000 1.902 302 A HA -0.155 4.165 4.320 0.000 0.000 0.217 302 A C 2.290 179.922 177.584 0.080 0.000 1.181 302 A CA 1.401 53.474 52.037 0.059 0.000 0.623 302 A CB -0.826 18.201 19.000 0.045 0.000 0.818 302 A HN 0.381 nan 8.150 nan 0.000 0.443 303 L N -0.909 120.379 121.223 0.108 0.000 2.027 303 L HA -0.142 4.198 4.340 0.000 0.000 0.206 303 L C 2.617 179.555 176.870 0.114 0.000 1.074 303 L CA 1.002 55.919 54.840 0.129 0.000 0.745 303 L CB -0.524 41.654 42.059 0.199 0.000 0.898 303 L HN 0.368 nan 8.230 nan 0.000 0.433 304 L N -0.246 121.068 121.223 0.151 0.000 2.056 304 L HA -0.234 4.106 4.340 0.000 0.000 0.207 304 L C 2.724 179.622 176.870 0.047 0.000 1.078 304 L CA 1.311 56.195 54.840 0.072 0.000 0.749 304 L CB -0.338 41.772 42.059 0.086 0.000 0.901 304 L HN 0.247 nan 8.230 nan 0.000 0.433 305 K N -0.299 120.135 120.400 0.058 0.000 2.074 305 K HA -0.223 4.098 4.320 0.000 0.000 0.209 305 K C 1.994 178.658 176.600 0.107 0.000 1.048 305 K CA 1.628 57.949 56.287 0.056 0.000 0.926 305 K CB -0.065 32.469 32.500 0.057 0.000 0.713 305 K HN 0.334 nan 8.250 nan 0.000 0.444 306 A N -0.419 122.456 122.820 0.093 0.000 1.935 306 A HA -0.008 4.312 4.320 0.000 0.000 0.214 306 A C 2.049 179.679 177.584 0.077 0.000 1.178 306 A CA 1.225 53.319 52.037 0.094 0.000 0.640 306 A CB -0.129 18.914 19.000 0.071 0.000 0.825 306 A HN 0.185 nan 8.150 nan 0.000 0.447 307 S N -0.626 115.104 115.700 0.051 0.000 2.436 307 S HA -0.066 4.404 4.470 0.000 0.000 0.228 307 S C 1.981 176.596 174.600 0.024 0.000 1.014 307 S CA 1.334 59.544 58.200 0.016 0.000 0.950 307 S CB -0.313 62.871 63.200 -0.026 0.000 0.784 307 S HN 0.669 nan 8.310 nan 0.000 0.504 308 T N 2.379 116.972 114.554 0.065 0.000 2.607 308 T HA -0.134 4.216 4.350 0.000 0.000 0.267 308 T C 1.729 176.499 174.700 0.117 0.000 1.049 308 T CA 1.540 63.691 62.100 0.085 0.000 1.162 308 T CB -0.400 68.535 68.868 0.111 0.000 0.863 308 T HN 0.304 nan 8.240 nan 0.000 0.424 309 I N 1.219 121.891 120.570 0.171 0.000 2.361 309 I HA -0.111 4.059 4.170 0.000 0.000 0.251 309 I C 2.222 178.288 176.117 -0.083 0.000 1.133 309 I CA 1.501 62.784 61.300 -0.028 0.000 1.413 309 I CB -0.340 37.469 38.000 -0.317 0.000 1.073 309 I HN 0.318 nan 8.210 nan 0.000 0.424 310 E N 0.193 120.361 120.200 -0.054 0.000 2.072 310 E HA -0.190 4.160 4.350 0.000 0.000 0.191 310 E C 2.324 178.890 176.600 -0.056 0.000 0.985 310 E CA 1.578 57.930 56.400 -0.081 0.000 0.801 310 E CB -0.197 29.468 29.700 -0.057 0.000 0.750 310 E HN 0.531 nan 8.360 nan 0.000 0.452 311 I N 0.820 121.366 120.570 -0.040 0.000 2.252 311 I HA -0.268 3.902 4.170 0.000 0.000 0.245 311 I C 2.508 178.594 176.117 -0.052 0.000 1.102 311 I CA 1.037 62.306 61.300 -0.051 0.000 1.385 311 I CB -0.197 37.752 38.000 -0.085 0.000 1.064 311 I HN 0.123 nan 8.210 nan 0.000 0.414 312 M N 0.110 119.684 119.600 -0.043 0.000 2.149 312 M HA -0.232 4.248 4.480 0.000 0.000 0.261 312 M C 2.322 178.601 176.300 -0.035 0.000 1.064 312 M CA 1.873 57.149 55.300 -0.041 0.000 1.102 312 M CB -0.380 32.212 32.600 -0.015 0.000 1.369 312 M HN 0.242 nan 8.290 nan 0.000 0.408 313 L N -0.537 120.659 121.223 -0.046 0.000 2.056 313 L HA -0.208 4.132 4.340 0.000 0.000 0.207 313 L C 2.371 179.321 176.870 0.134 0.000 1.078 313 L CA 0.575 55.391 54.840 -0.039 0.000 0.749 313 L CB -0.462 41.464 42.059 -0.222 0.000 0.901 313 L HN 0.262 nan 8.230 nan 0.000 0.433 314 L N -0.361 120.950 121.223 0.146 0.000 2.046 314 L HA -0.183 4.157 4.340 0.000 0.000 0.208 314 L C 2.600 179.533 176.870 0.105 0.000 1.077 314 L CA 1.731 56.730 54.840 0.265 0.000 0.747 314 L CB -0.827 41.362 42.059 0.218 0.000 0.896 314 L HN 0.237 nan 8.230 nan 0.000 0.432 315 E N -1.341 118.840 120.200 -0.031 0.000 2.216 315 E HA -0.093 4.257 4.350 0.000 0.000 0.192 315 E C 2.046 178.582 176.600 -0.107 0.000 0.988 315 E CA 1.051 57.362 56.400 -0.149 0.000 0.834 315 E CB -0.103 29.504 29.700 -0.155 0.000 0.772 315 E HN 0.449 nan 8.360 nan 0.000 0.479 316 T N 1.177 115.706 114.554 -0.041 0.000 2.701 316 T HA -0.091 4.259 4.350 0.000 0.000 0.263 316 T C 1.971 176.660 174.700 -0.018 0.000 1.040 316 T CA 1.519 63.602 62.100 -0.028 0.000 1.147 316 T CB -0.186 68.669 68.868 -0.022 0.000 0.865 316 T HN 0.258 nan 8.240 nan 0.000 0.426 317 A N 1.628 124.462 122.820 0.022 0.000 1.940 317 A HA -0.169 4.151 4.320 0.000 0.000 0.219 317 A C 2.238 179.837 177.584 0.025 0.000 1.176 317 A CA 2.098 54.135 52.037 0.000 0.000 0.631 317 A CB -0.663 18.325 19.000 -0.021 0.000 0.814 317 A HN 0.455 nan 8.150 nan 0.000 0.446 318 R N -0.636 119.826 120.500 -0.063 0.000 2.139 318 R HA -0.128 4.212 4.340 0.000 0.000 0.243 318 R C 1.514 177.747 176.300 -0.113 0.000 1.145 318 R CA 1.507 57.463 56.100 -0.240 0.000 0.976 318 R CB -0.085 29.825 30.300 -0.651 0.000 0.866 318 R HN 0.383 nan 8.270 nan 0.000 0.449 319 R N -0.806 119.660 120.500 -0.056 0.000 2.362 319 R HA 0.011 4.351 4.340 0.000 0.000 0.227 319 R C -0.336 175.986 176.300 0.036 0.000 0.905 319 R CA -0.192 55.894 56.100 -0.022 0.000 1.067 319 R CB -0.015 30.270 30.300 -0.026 0.000 1.078 319 R HN 0.163 nan 8.270 nan 0.000 0.516 320 Y N 2.336 122.602 120.300 -0.058 0.000 2.526 320 Y HA 0.020 4.570 4.550 0.000 0.000 0.330 320 Y C 0.017 175.925 175.900 0.015 0.000 1.156 320 Y CA -0.200 57.878 58.100 -0.036 0.000 1.419 320 Y CB 0.294 38.714 38.460 -0.068 0.000 1.250 320 Y HN -0.045 nan 8.280 nan 0.000 0.540 321 N N 4.043 122.358 118.700 -0.642 0.000 2.511 321 N HA 0.082 4.822 4.740 0.000 0.000 0.249 321 N C 0.235 175.363 175.510 -0.637 0.000 0.971 321 N CA -0.455 52.331 53.050 -0.439 0.000 0.938 321 N CB 0.320 38.662 38.487 -0.242 0.000 1.131 321 N HN 0.808 nan 8.380 nan 0.000 0.505 322 H N 2.593 121.399 119.070 -0.440 0.000 2.495 322 H HA 0.044 4.600 4.556 0.000 0.000 0.287 322 H C 1.086 176.346 175.328 -0.112 0.000 1.033 322 H CA 1.329 57.254 56.048 -0.206 0.000 1.307 322 H CB 0.579 30.373 29.762 0.055 0.000 1.401 322 H HN 0.623 nan 8.280 nan 0.000 0.555 323 E N -0.765 119.347 120.200 -0.147 0.000 2.072 323 E HA -0.085 4.265 4.350 0.000 0.000 0.190 323 E C 1.933 178.447 176.600 -0.143 0.000 0.982 323 E CA 1.725 58.039 56.400 -0.142 0.000 0.803 323 E CB -0.235 29.416 29.700 -0.082 0.000 0.755 323 E HN 0.668 nan 8.360 nan 0.000 0.453 324 T N -1.495 112.972 114.554 -0.144 0.000 3.060 324 T HA 0.051 4.402 4.350 0.000 0.000 0.249 324 T C 0.358 175.012 174.700 -0.076 0.000 1.079 324 T CA -0.051 61.990 62.100 -0.099 0.000 1.013 324 T CB 0.235 69.054 68.868 -0.082 0.000 0.975 324 T HN -0.037 nan 8.240 nan 0.000 0.518 325 E N -0.393 119.735 120.200 -0.120 0.000 2.476 325 E HA -0.166 4.184 4.350 0.000 0.000 0.251 325 E C -0.481 176.238 176.600 0.197 0.000 1.130 325 E CA 0.437 56.868 56.400 0.051 0.000 0.736 325 E CB -2.756 27.007 29.700 0.106 0.000 1.298 325 E HN 0.645 nan 8.360 nan 0.000 0.400 326 C N 0.126 119.429 119.300 0.005 0.000 2.634 326 C HA 0.678 5.138 4.460 0.000 0.000 0.313 326 C C 0.882 175.934 174.990 0.103 0.000 1.198 326 C CA -0.793 58.318 59.018 0.155 0.000 1.605 326 C CB 1.169 28.942 27.740 0.056 0.000 2.196 326 C HN 0.294 nan 8.230 nan 0.000 0.486 327 I N 1.863 122.573 120.570 0.234 0.000 2.365 327 I HA 0.285 4.455 4.170 0.000 0.000 0.291 327 I C 0.404 176.622 176.117 0.169 0.000 1.004 327 I CA 0.583 61.987 61.300 0.173 0.000 1.311 327 I CB 1.270 39.371 38.000 0.168 0.000 1.401 327 I HN 0.638 nan 8.210 nan 0.000 0.491 328 T N 6.657 121.266 114.554 0.092 0.000 3.378 328 T HA 0.370 4.720 4.350 0.000 0.000 0.359 328 T C 0.257 175.002 174.700 0.076 0.000 1.815 328 T CA -0.241 61.899 62.100 0.067 0.000 1.509 328 T CB -0.601 68.273 68.868 0.010 0.000 1.049 328 T HN 0.377 nan 8.240 nan 0.000 0.705 334 T N -2.591 111.688 114.554 -0.459 0.000 2.918 334 T HA 0.758 5.108 4.350 0.000 0.000 0.286 334 T C -1.038 173.224 174.700 -0.729 0.000 1.026 334 T CA -0.541 61.334 62.100 -0.375 0.000 1.031 334 T CB 2.080 70.853 68.868 -0.159 0.000 1.046 334 T HN 0.131 nan 8.240 nan 0.000 0.479 335 Y N 0.958 121.292 120.300 0.058 0.000 2.331 335 Y HA 0.505 5.055 4.550 0.000 0.000 0.326 335 Y C 0.815 176.937 175.900 0.371 0.000 1.020 335 Y CA -0.983 57.218 58.100 0.170 0.000 1.136 335 Y CB 1.966 40.601 38.460 0.291 0.000 1.157 335 Y HN 1.034 nan 8.280 nan 0.000 0.444 336 S N 1.464 117.402 115.700 0.397 0.000 2.652 336 S HA 0.344 4.814 4.470 0.000 0.000 0.267 336 S C 1.034 175.807 174.600 0.287 0.000 1.201 336 S CA -0.740 57.645 58.200 0.308 0.000 0.996 336 S CB 1.271 64.563 63.200 0.154 0.000 1.054 336 S HN 0.747 nan 8.310 nan 0.000 0.561 337 K N 0.093 120.396 120.400 -0.161 0.000 2.097 337 K HA -0.116 4.204 4.320 0.000 0.000 0.206 337 K C 1.610 178.253 176.600 0.070 0.000 1.049 337 K CA 1.659 57.715 56.287 -0.386 0.000 0.933 337 K CB -0.380 31.749 32.500 -0.618 0.000 0.717 337 K HN 0.703 nan 8.250 nan 0.000 0.442 338 D N 0.903 121.378 120.400 0.126 0.000 2.178 338 D HA -0.140 4.500 4.640 0.000 0.000 0.202 338 D C 1.287 177.815 176.300 0.379 0.000 0.974 338 D CA 1.086 55.224 54.000 0.230 0.000 0.841 338 D CB 0.108 41.009 40.800 0.167 0.000 0.953 338 D HN 0.083 nan 8.370 nan 0.000 0.478 339 D N -0.670 120.015 120.400 0.475 0.000 2.144 339 D HA -0.138 4.502 4.640 0.000 0.000 0.200 339 D C 1.801 178.510 176.300 0.682 0.000 0.978 339 D CA 0.567 54.980 54.000 0.688 0.000 0.833 339 D CB -0.347 40.807 40.800 0.591 0.000 0.961 339 D HN 0.282 nan 8.370 nan 0.000 0.470 340 F N 0.497 120.696 119.950 0.413 0.000 2.134 340 F HA -0.143 4.384 4.527 0.000 0.000 0.299 340 F C 2.452 178.346 175.800 0.157 0.000 1.097 340 F CA 1.099 59.261 58.000 0.270 0.000 1.264 340 F CB -0.708 38.538 39.000 0.411 0.000 1.001 340 F HN 0.110 nan 8.300 nan 0.000 0.479 341 H N -0.348 118.909 119.070 0.312 0.000 2.462 341 H HA 0.021 4.577 4.556 0.000 0.000 0.292 341 H C 2.197 177.590 175.328 0.108 0.000 1.049 341 H CA 1.336 57.488 56.048 0.174 0.000 1.334 341 H CB 0.002 29.842 29.762 0.131 0.000 1.404 341 H HN -0.019 nan 8.280 nan 0.000 0.544 342 R N -0.297 120.249 120.500 0.077 0.000 2.189 342 R HA 0.163 4.503 4.340 0.000 0.000 0.218 342 R C 1.647 177.880 176.300 -0.111 0.000 1.074 342 R CA 0.791 56.871 56.100 -0.034 0.000 0.991 342 R CB 0.134 30.491 30.300 0.095 0.000 0.883 342 R HN 0.319 nan 8.270 nan 0.000 0.457 343 A N -0.105 122.657 122.820 -0.095 0.000 2.359 343 A HA 0.302 4.623 4.320 0.000 0.000 0.240 343 A C 1.136 178.650 177.584 -0.116 0.000 1.306 343 A CA 0.461 52.400 52.037 -0.165 0.000 0.898 343 A CB -0.588 18.099 19.000 -0.522 0.000 0.956 343 A HN 0.371 nan 8.150 nan 0.000 0.497 344 G N -0.842 107.859 108.800 -0.165 0.000 2.168 344 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 344 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 344 G C 0.090 174.939 174.900 -0.086 0.000 0.997 344 G CA 0.469 45.460 45.100 -0.181 0.000 0.708 344 G HN 0.492 nan 8.290 nan 0.000 0.520 345 L N 0.099 121.339 121.223 0.028 0.000 2.371 345 L HA 0.316 4.656 4.340 0.000 0.000 0.272 345 L C 1.252 178.275 176.870 0.256 0.000 1.124 345 L CA -0.608 54.340 54.840 0.179 0.000 0.816 345 L CB 0.858 43.128 42.059 0.351 0.000 1.129 345 L HN 0.225 nan 8.230 nan 0.000 0.448 346 Q N 0.793 120.728 119.800 0.224 0.000 2.349 346 Q HA -0.002 4.338 4.340 0.000 0.000 0.287 346 Q C 1.010 177.168 176.000 0.264 0.000 1.044 346 Q CA -0.234 55.700 55.803 0.218 0.000 0.918 346 Q CB 1.475 30.311 28.738 0.163 0.000 1.242 346 Q HN 0.513 nan 8.270 nan 0.000 0.405 347 V N 3.055 123.077 119.914 0.180 0.000 2.594 347 V HA -0.244 3.876 4.120 0.000 0.000 0.253 347 V C 1.658 177.821 176.094 0.115 0.000 1.069 347 V CA 1.874 64.236 62.300 0.105 0.000 1.082 347 V CB -0.491 31.340 31.823 0.013 0.000 0.680 347 V HN 0.765 nan 8.190 nan 0.000 0.469 348 E N -0.825 119.460 120.200 0.141 0.000 2.274 348 E HA -0.165 4.185 4.350 0.000 0.000 0.194 348 E C 1.989 178.713 176.600 0.208 0.000 0.996 348 E CA 1.002 57.481 56.400 0.132 0.000 0.840 348 E CB -0.122 29.642 29.700 0.108 0.000 0.772 348 E HN 0.636 nan 8.360 nan 0.000 0.491 349 F N 1.427 121.432 119.950 0.091 0.000 2.220 349 F HA 0.098 4.626 4.527 0.000 0.000 0.290 349 F C 1.953 177.847 175.800 0.157 0.000 1.080 349 F CA 0.378 58.450 58.000 0.121 0.000 1.318 349 F CB -0.124 38.968 39.000 0.154 0.000 1.063 349 F HN -0.174 nan 8.300 nan 0.000 0.498 350 I N 0.578 121.229 120.570 0.135 0.000 2.163 350 I HA -0.361 3.809 4.170 0.000 0.000 0.243 350 I C 2.110 178.230 176.117 0.006 0.000 1.085 350 I CA 1.411 62.731 61.300 0.033 0.000 1.347 350 I CB -0.607 37.449 38.000 0.094 0.000 1.044 350 I HN 0.145 nan 8.210 nan 0.000 0.408 351 N N 0.497 119.200 118.700 0.004 0.000 2.084 351 N HA -0.112 4.628 4.740 0.000 0.000 0.190 351 N C -0.672 174.852 175.510 0.023 0.000 1.030 351 N CA 1.504 54.554 53.050 0.001 0.000 0.849 351 N CB -1.743 36.739 38.487 -0.008 0.000 1.012 351 N HN 0.235 nan 8.380 nan 0.000 0.423 352 P HA -0.056 nan 4.420 nan 0.000 0.215 352 P C 1.405 178.687 177.300 -0.029 0.000 1.153 352 P CA 0.706 63.805 63.100 -0.002 0.000 0.853 352 P CB 0.079 31.778 31.700 -0.002 0.000 0.788 353 I N -1.534 118.954 120.570 -0.136 0.000 2.118 353 I HA -0.228 3.942 4.170 0.000 0.000 0.241 353 I C 2.207 178.224 176.117 -0.166 0.000 1.070 353 I CA 1.460 62.636 61.300 -0.207 0.000 1.327 353 I CB -1.854 35.904 38.000 -0.404 0.000 1.034 353 I HN -0.088 nan 8.210 nan 0.000 0.405 354 F N 0.864 120.673 119.950 -0.236 0.000 2.206 354 F HA -0.126 4.401 4.527 0.000 0.000 0.298 354 F C 2.610 178.235 175.800 -0.292 0.000 1.090 354 F CA 1.400 59.224 58.000 -0.292 0.000 1.323 354 F CB -0.494 38.370 39.000 -0.227 0.000 1.028 354 F HN 0.215 nan 8.300 nan 0.000 0.492 355 E N 0.102 120.309 120.200 0.012 0.000 2.051 355 E HA -0.295 4.055 4.350 0.000 0.000 0.192 355 E C 2.254 178.820 176.600 -0.056 0.000 0.991 355 E CA 1.542 57.927 56.400 -0.024 0.000 0.799 355 E CB -0.523 29.186 29.700 0.017 0.000 0.748 355 E HN 0.369 nan 8.360 nan 0.000 0.449 356 F N 1.447 121.301 119.950 -0.161 0.000 2.134 356 F HA -0.158 4.369 4.527 0.000 0.000 0.299 356 F C 2.355 178.026 175.800 -0.215 0.000 1.097 356 F CA 1.834 59.739 58.000 -0.158 0.000 1.264 356 F CB -0.389 38.528 39.000 -0.139 0.000 1.001 356 F HN -0.016 nan 8.300 nan 0.000 0.479 357 S N 0.505 116.027 115.700 -0.296 0.000 2.368 357 S HA -0.182 4.288 4.470 0.000 0.000 0.225 357 S C 2.021 176.262 174.600 -0.599 0.000 1.030 357 S CA 1.310 59.209 58.200 -0.502 0.000 0.999 357 S CB -0.367 62.443 63.200 -0.650 0.000 0.844 357 S HN 0.399 nan 8.310 nan 0.000 0.459 358 R N 0.994 121.112 120.500 -0.636 0.000 2.081 358 R HA -0.013 4.327 4.340 0.000 0.000 0.235 358 R C 2.603 178.719 176.300 -0.306 0.000 1.131 358 R CA 1.293 57.135 56.100 -0.430 0.000 0.960 358 R CB -0.492 29.638 30.300 -0.284 0.000 0.856 358 R HN 0.415 nan 8.270 nan 0.000 0.436 359 A N 0.557 123.194 122.820 -0.306 0.000 1.930 359 A HA -0.175 4.145 4.320 0.000 0.000 0.217 359 A C 2.029 179.425 177.584 -0.313 0.000 1.175 359 A CA 1.164 53.041 52.037 -0.267 0.000 0.627 359 A CB -0.289 18.572 19.000 -0.231 0.000 0.815 359 A HN 0.135 nan 8.150 nan 0.000 0.443 360 M N -0.815 118.508 119.600 -0.462 0.000 2.086 360 M HA -0.067 4.413 4.480 0.000 0.000 0.261 360 M C 2.035 178.220 176.300 -0.192 0.000 1.067 360 M CA 1.577 56.634 55.300 -0.404 0.000 1.116 360 M CB -0.725 31.573 32.600 -0.502 0.000 1.348 360 M HN 0.351 nan 8.290 nan 0.000 0.407 361 R N -0.265 120.150 120.500 -0.142 0.000 2.105 361 R HA -0.050 4.290 4.340 0.000 0.000 0.239 361 R C 2.093 178.356 176.300 -0.061 0.000 1.135 361 R CA 1.642 57.719 56.100 -0.038 0.000 0.967 361 R CB -0.304 30.019 30.300 0.039 0.000 0.861 361 R HN 0.375 nan 8.270 nan 0.000 0.442 362 R N -0.544 119.889 120.500 -0.111 0.000 2.189 362 R HA 0.007 4.347 4.340 0.000 0.000 0.218 362 R C 2.059 178.315 176.300 -0.073 0.000 1.074 362 R CA 0.836 56.881 56.100 -0.091 0.000 0.991 362 R CB -0.203 30.033 30.300 -0.107 0.000 0.883 362 R HN 0.253 nan 8.270 nan 0.000 0.457 363 L N -0.167 121.000 121.223 -0.094 0.000 2.201 363 L HA -0.004 4.336 4.340 0.000 0.000 0.212 363 L C 0.939 177.777 176.870 -0.054 0.000 1.105 363 L CA 0.830 55.619 54.840 -0.085 0.000 0.775 363 L CB -0.310 41.669 42.059 -0.132 0.000 0.913 363 L HN 0.445 nan 8.230 nan 0.000 0.440 364 G N 1.101 109.880 108.800 -0.035 0.000 2.314 364 G HA2 -0.276 3.684 3.960 0.000 0.000 0.292 364 G HA3 -0.276 3.684 3.960 0.000 0.000 0.292 364 G C 0.095 175.003 174.900 0.014 0.000 1.059 364 G CA -0.156 44.948 45.100 0.007 0.000 0.982 364 G HN 0.224 nan 8.290 nan 0.000 0.505 365 L N 0.529 121.736 121.223 -0.027 0.000 2.456 365 L HA 0.339 4.679 4.340 0.000 0.000 0.272 365 L C 1.034 177.963 176.870 0.099 0.000 1.189 365 L CA -0.198 54.593 54.840 -0.082 0.000 0.846 365 L CB 0.369 42.113 42.059 -0.525 0.000 1.111 365 L HN 0.575 nan 8.230 nan 0.000 0.475 366 D N 0.341 120.805 120.400 0.108 0.000 2.529 366 D HA 0.091 4.731 4.640 0.000 0.000 0.273 366 D C 0.389 176.793 176.300 0.173 0.000 1.197 366 D CA -0.586 53.505 54.000 0.153 0.000 1.070 366 D CB 0.587 41.479 40.800 0.154 0.000 1.134 366 D HN 0.327 nan 8.370 nan 0.000 0.590 367 D N -0.504 119.970 120.400 0.123 0.000 2.117 367 D HA -0.124 4.516 4.640 0.000 0.000 0.197 367 D C 1.953 178.276 176.300 0.037 0.000 0.987 367 D CA 2.082 56.138 54.000 0.093 0.000 0.829 367 D CB -0.624 40.206 40.800 0.049 0.000 0.961 367 D HN 0.531 nan 8.370 nan 0.000 0.460 368 A N 0.920 123.695 122.820 -0.074 0.000 1.933 368 A HA -0.209 4.111 4.320 0.000 0.000 0.218 368 A C 2.103 179.533 177.584 -0.255 0.000 1.175 368 A CA 1.530 53.408 52.037 -0.265 0.000 0.628 368 A CB -0.471 18.109 19.000 -0.700 0.000 0.814 368 A HN 0.203 nan 8.150 nan 0.000 0.444 369 E N -1.604 118.475 120.200 -0.201 0.000 2.046 369 E HA -0.145 4.205 4.350 0.000 0.000 0.190 369 E C 1.818 178.362 176.600 -0.094 0.000 0.982 369 E CA 1.174 57.494 56.400 -0.132 0.000 0.800 369 E CB -0.285 29.371 29.700 -0.074 0.000 0.756 369 E HN 0.775 nan 8.360 nan 0.000 0.449 370 Y N 0.718 120.991 120.300 -0.045 0.000 2.128 370 Y HA -0.277 4.273 4.550 0.000 0.000 0.284 370 Y C 2.428 178.296 175.900 -0.054 0.000 1.154 370 Y CA 1.268 59.340 58.100 -0.047 0.000 1.149 370 Y CB -0.208 38.215 38.460 -0.062 0.000 0.976 370 Y HN 0.076 nan 8.280 nan 0.000 0.505 371 A N -0.258 122.635 122.820 0.121 0.000 1.902 371 A HA -0.156 4.164 4.320 0.000 0.000 0.217 371 A C 2.184 179.834 177.584 0.110 0.000 1.181 371 A CA 1.520 53.614 52.037 0.096 0.000 0.623 371 A CB -1.025 18.045 19.000 0.116 0.000 0.818 371 A HN 0.484 nan 8.150 nan 0.000 0.443 372 L N -0.801 120.469 121.223 0.078 0.000 2.093 372 L HA -0.116 4.224 4.340 0.000 0.000 0.208 372 L C 2.552 179.474 176.870 0.087 0.000 1.085 372 L CA 0.805 55.713 54.840 0.114 0.000 0.755 372 L CB -0.364 41.759 42.059 0.107 0.000 0.904 372 L HN 0.390 nan 8.230 nan 0.000 0.435 373 L N -0.360 120.893 121.223 0.050 0.000 2.083 373 L HA -0.243 4.097 4.340 0.000 0.000 0.209 373 L C 2.438 179.321 176.870 0.022 0.000 1.083 373 L CA 1.410 56.268 54.840 0.030 0.000 0.752 373 L CB -0.137 41.911 42.059 -0.017 0.000 0.899 373 L HN 0.263 nan 8.230 nan 0.000 0.433 374 I N -0.674 119.908 120.570 0.020 0.000 2.252 374 I HA -0.256 3.914 4.170 0.000 0.000 0.245 374 I C 2.717 178.811 176.117 -0.038 0.000 1.102 374 I CA 1.068 62.358 61.300 -0.016 0.000 1.385 374 I CB -0.392 37.560 38.000 -0.080 0.000 1.064 374 I HN 0.204 nan 8.210 nan 0.000 0.414 375 A N 1.031 123.823 122.820 -0.047 0.000 1.902 375 A HA -0.163 4.157 4.320 0.000 0.000 0.217 375 A C 2.303 179.771 177.584 -0.194 0.000 1.181 375 A CA 1.398 53.280 52.037 -0.258 0.000 0.623 375 A CB -0.782 17.891 19.000 -0.544 0.000 0.818 375 A HN 0.357 nan 8.150 nan 0.000 0.443 376 I N 0.102 120.655 120.570 -0.028 0.000 2.163 376 I HA -0.292 3.878 4.170 0.000 0.000 0.243 376 I C 2.572 178.727 176.117 0.063 0.000 1.085 376 I CA 1.562 62.920 61.300 0.097 0.000 1.347 376 I CB -0.430 37.643 38.000 0.121 0.000 1.044 376 I HN 0.482 nan 8.210 nan 0.000 0.408 377 N N 1.649 120.352 118.700 0.005 0.000 2.120 377 N HA -0.191 4.549 4.740 0.000 0.000 0.188 377 N C 1.962 177.445 175.510 -0.045 0.000 1.024 377 N CA 1.627 54.672 53.050 -0.008 0.000 0.852 377 N CB -0.096 38.380 38.487 -0.017 0.000 1.003 377 N HN 0.308 nan 8.380 nan 0.000 0.424 378 I N 0.007 120.486 120.570 -0.152 0.000 2.163 378 I HA -0.241 3.929 4.170 0.000 0.000 0.243 378 I C 0.625 176.614 176.117 -0.213 0.000 1.085 378 I CA 1.036 62.174 61.300 -0.271 0.000 1.347 378 I CB -0.301 37.374 38.000 -0.541 0.000 1.044 378 I HN 0.002 nan 8.210 nan 0.000 0.408 379 F N 1.338 121.320 119.950 0.053 0.000 2.733 379 F HA 0.137 4.664 4.527 0.000 0.000 0.344 379 F C 0.610 176.450 175.800 0.067 0.000 1.179 379 F CA -0.417 57.629 58.000 0.077 0.000 1.316 379 F CB -0.312 38.739 39.000 0.085 0.000 1.577 379 F HN -0.136 nan 8.300 nan 0.000 0.591 380 S N 0.790 116.598 115.700 0.179 0.000 2.410 380 S HA 0.399 4.869 4.470 0.000 0.000 0.304 380 S C 1.019 175.689 174.600 0.116 0.000 1.095 380 S CA -0.545 57.730 58.200 0.124 0.000 1.089 380 S CB 1.595 64.841 63.200 0.076 0.000 0.968 380 S HN 0.541 nan 8.310 nan 0.000 0.480 381 A N 2.400 125.284 122.820 0.106 0.000 2.119 381 A HA -0.032 4.288 4.320 0.000 0.000 0.216 381 A C 1.532 179.155 177.584 0.065 0.000 1.152 381 A CA 0.805 52.895 52.037 0.089 0.000 0.708 381 A CB -0.148 18.897 19.000 0.076 0.000 0.805 381 A HN 0.809 nan 8.150 nan 0.000 0.460 382 D N -0.592 119.843 120.400 0.058 0.000 2.395 382 D HA 0.020 4.660 4.640 0.000 0.000 0.226 382 D C -0.042 176.284 176.300 0.043 0.000 1.146 382 D CA -0.352 53.675 54.000 0.045 0.000 0.830 382 D CB -0.100 40.723 40.800 0.038 0.000 0.958 382 D HN 0.000 nan 8.370 nan 0.000 0.501 383 R N 1.364 121.895 120.500 0.051 0.000 2.641 383 R HA 0.331 4.671 4.340 0.000 0.000 0.269 383 R C -2.219 174.107 176.300 0.044 0.000 1.074 383 R CA -2.007 54.122 56.100 0.049 0.000 1.133 383 R CB -0.760 29.575 30.300 0.058 0.000 1.029 383 R HN 0.109 nan 8.270 nan 0.000 0.488 384 P HA 0.033 nan 4.420 nan 0.000 0.266 384 P C -0.217 177.105 177.300 0.037 0.000 1.195 384 P CA 0.268 63.391 63.100 0.037 0.000 0.768 384 P CB 0.380 32.103 31.700 0.039 0.000 0.838 385 N N -1.455 117.264 118.700 0.031 0.000 2.925 385 N HA -0.123 4.617 4.740 0.000 0.000 0.244 385 N C -0.584 174.943 175.510 0.027 0.000 1.000 385 N CA 0.474 53.541 53.050 0.027 0.000 0.895 385 N CB -1.897 36.607 38.487 0.028 0.000 1.119 385 N HN 0.169 nan 8.380 nan 0.000 0.569 386 V N 2.147 122.080 119.914 0.032 0.000 2.521 386 V HA -0.001 4.119 4.120 0.000 0.000 0.286 386 V C 1.630 177.738 176.094 0.023 0.000 1.034 386 V CA 0.380 62.699 62.300 0.032 0.000 1.045 386 V CB 1.603 33.452 31.823 0.044 0.000 0.974 386 V HN 0.134 nan 8.190 nan 0.000 0.480 387 Q N 2.924 122.734 119.800 0.016 0.000 2.123 387 Q HA 0.041 4.381 4.340 0.000 0.000 0.196 387 Q C 0.508 176.513 176.000 0.010 0.000 0.958 387 Q CA 1.082 56.891 55.803 0.010 0.000 0.841 387 Q CB 0.265 29.005 28.738 0.003 0.000 0.915 387 Q HN 0.801 nan 8.270 nan 0.000 0.455 388 E N 1.566 121.773 120.200 0.011 0.000 3.170 388 E HA 0.144 4.494 4.350 0.000 0.000 0.212 388 E C -1.889 174.723 176.600 0.020 0.000 1.143 388 E CA -1.400 55.006 56.400 0.010 0.000 1.139 388 E CB 0.915 30.615 29.700 0.001 0.000 1.346 388 E HN 0.098 nan 8.360 nan 0.000 0.432 389 P HA -0.184 nan 4.420 nan 0.000 0.216 389 P C 1.560 178.878 177.300 0.030 0.000 1.150 389 P CA 1.109 64.231 63.100 0.036 0.000 0.837 389 P CB 0.234 31.954 31.700 0.033 0.000 0.786 390 G N 0.753 109.565 108.800 0.019 0.000 2.476 390 G HA2 -0.279 3.682 3.960 0.000 0.000 0.218 390 G HA3 -0.279 3.682 3.960 0.000 0.000 0.218 390 G C 1.819 176.721 174.900 0.004 0.000 1.164 390 G CA 0.776 45.883 45.100 0.012 0.000 0.768 390 G HN 0.258 nan 8.290 nan 0.000 0.560 391 R N -0.397 120.102 120.500 -0.001 0.000 2.075 391 R HA 0.015 4.355 4.340 0.000 0.000 0.232 391 R C 2.706 178.992 176.300 -0.024 0.000 1.126 391 R CA 1.061 57.151 56.100 -0.018 0.000 0.963 391 R CB -0.544 29.745 30.300 -0.018 0.000 0.858 391 R HN 0.302 nan 8.270 nan 0.000 0.435 392 V N 1.267 121.192 119.914 0.019 0.000 2.295 392 V HA -0.267 3.853 4.120 0.000 0.000 0.246 392 V C 2.318 178.441 176.094 0.048 0.000 1.049 392 V CA 2.036 64.378 62.300 0.070 0.000 1.024 392 V CB -0.491 31.416 31.823 0.140 0.000 0.648 392 V HN 0.401 nan 8.190 nan 0.000 0.447 393 E N 0.235 120.463 120.200 0.046 0.000 2.085 393 E HA -0.248 4.102 4.350 0.000 0.000 0.194 393 E C 2.208 178.817 176.600 0.015 0.000 0.994 393 E CA 1.459 57.887 56.400 0.047 0.000 0.801 393 E CB -0.244 29.481 29.700 0.041 0.000 0.743 393 E HN 0.573 nan 8.360 nan 0.000 0.453 394 A N 0.756 123.566 122.820 -0.018 0.000 1.933 394 A HA -0.125 4.195 4.320 0.000 0.000 0.218 394 A C 2.164 179.695 177.584 -0.088 0.000 1.175 394 A CA 1.002 53.015 52.037 -0.040 0.000 0.628 394 A CB -0.531 18.442 19.000 -0.044 0.000 0.814 394 A HN 0.307 nan 8.150 nan 0.000 0.444 395 L N -1.046 120.071 121.223 -0.178 0.000 2.093 395 L HA -0.203 4.137 4.340 0.000 0.000 0.208 395 L C 2.834 179.564 176.870 -0.233 0.000 1.085 395 L CA 1.600 56.209 54.840 -0.384 0.000 0.755 395 L CB -0.424 41.092 42.059 -0.906 0.000 0.904 395 L HN 0.546 nan 8.230 nan 0.000 0.435 396 Q N -0.091 119.686 119.800 -0.038 0.000 2.167 396 Q HA -0.267 4.073 4.340 0.000 0.000 0.202 396 Q C 2.208 178.340 176.000 0.220 0.000 0.970 396 Q CA 1.422 57.359 55.803 0.224 0.000 0.855 396 Q CB 0.042 28.918 28.738 0.230 0.000 0.911 396 Q HN 0.496 nan 8.270 nan 0.000 0.438 397 Q N 0.169 120.030 119.800 0.101 0.000 2.045 397 Q HA -0.153 4.188 4.340 0.000 0.000 0.206 397 Q C -0.874 175.157 176.000 0.052 0.000 0.991 397 Q CA 2.034 57.882 55.803 0.075 0.000 0.851 397 Q CB -0.573 28.182 28.738 0.028 0.000 0.911 397 Q HN 0.363 nan 8.270 nan 0.000 0.418 398 P HA -0.176 nan 4.420 nan 0.000 0.218 398 P C 0.592 177.794 177.300 -0.164 0.000 1.148 398 P CA 1.429 64.442 63.100 -0.145 0.000 0.822 398 P CB -0.287 31.244 31.700 -0.281 0.000 0.784 399 Y N -0.376 119.970 120.300 0.076 0.000 2.242 399 Y HA -0.117 4.433 4.550 0.000 0.000 0.291 399 Y C 2.618 178.594 175.900 0.128 0.000 1.137 399 Y CA 0.649 58.817 58.100 0.113 0.000 1.181 399 Y CB -1.316 37.246 38.460 0.169 0.000 0.989 399 Y HN -0.258 nan 8.280 nan 0.000 0.527 400 V N 0.179 120.257 119.914 0.273 0.000 2.358 400 V HA -0.255 3.865 4.120 0.000 0.000 0.246 400 V C 1.948 178.151 176.094 0.182 0.000 1.047 400 V CA 1.959 64.421 62.300 0.269 0.000 1.035 400 V CB -0.511 31.463 31.823 0.253 0.000 0.658 400 V HN 0.417 nan 8.190 nan 0.000 0.452 401 E N 0.468 120.723 120.200 0.090 0.000 2.085 401 E HA -0.218 4.132 4.350 0.000 0.000 0.194 401 E C 2.332 178.932 176.600 0.001 0.000 0.994 401 E CA 1.369 57.776 56.400 0.012 0.000 0.801 401 E CB -0.359 29.335 29.700 -0.010 0.000 0.743 401 E HN 0.601 nan 8.360 nan 0.000 0.453 402 A N 1.179 124.019 122.820 0.034 0.000 1.902 402 A HA -0.172 4.148 4.320 0.000 0.000 0.217 402 A C 2.168 179.814 177.584 0.104 0.000 1.181 402 A CA 1.098 53.167 52.037 0.055 0.000 0.623 402 A CB -0.483 18.547 19.000 0.050 0.000 0.818 402 A HN 0.221 nan 8.150 nan 0.000 0.443 403 L N -0.817 120.490 121.223 0.140 0.000 2.056 403 L HA -0.058 4.282 4.340 0.000 0.000 0.207 403 L C 2.210 179.120 176.870 0.066 0.000 1.078 403 L CA 1.851 56.809 54.840 0.196 0.000 0.749 403 L CB -0.608 41.642 42.059 0.318 0.000 0.901 403 L HN 0.359 nan 8.230 nan 0.000 0.433 404 L N -1.019 120.067 121.223 -0.228 0.000 2.012 404 L HA -0.171 4.169 4.340 0.000 0.000 0.210 404 L C 2.435 179.132 176.870 -0.288 0.000 1.073 404 L CA 2.176 56.602 54.840 -0.690 0.000 0.748 404 L CB -1.011 40.583 42.059 -0.775 0.000 0.891 404 L HN 0.291 nan 8.230 nan 0.000 0.431 405 S N -1.549 114.077 115.700 -0.123 0.000 2.368 405 S HA -0.219 4.251 4.470 0.000 0.000 0.224 405 S C 1.852 176.446 174.600 -0.010 0.000 1.029 405 S CA 1.434 59.599 58.200 -0.059 0.000 0.988 405 S CB -0.681 62.508 63.200 -0.018 0.000 0.838 405 S HN 0.647 nan 8.310 nan 0.000 0.462 406 Y N 2.791 123.060 120.300 -0.051 0.000 2.145 406 Y HA -0.230 4.321 4.550 0.000 0.000 0.286 406 Y C 2.845 178.735 175.900 -0.017 0.000 1.145 406 Y CA 1.975 60.066 58.100 -0.015 0.000 1.148 406 Y CB -0.815 37.656 38.460 0.019 0.000 0.981 406 Y HN 0.413 nan 8.280 nan 0.000 0.507 407 T N -1.416 113.192 114.554 0.091 0.000 2.857 407 T HA -0.192 4.158 4.350 0.000 0.000 0.266 407 T C 2.007 176.665 174.700 -0.070 0.000 1.048 407 T CA 1.305 63.427 62.100 0.038 0.000 1.139 407 T CB -0.540 68.414 68.868 0.143 0.000 0.874 407 T HN 0.437 nan 8.240 nan 0.000 0.455 408 R N 0.895 121.338 120.500 -0.096 0.000 2.096 408 R HA 0.036 4.376 4.340 0.000 0.000 0.235 408 R C 2.280 178.516 176.300 -0.107 0.000 1.127 408 R CA 1.341 57.385 56.100 -0.094 0.000 0.968 408 R CB -0.443 29.795 30.300 -0.103 0.000 0.861 408 R HN 0.498 nan 8.270 nan 0.000 0.440 409 I N 0.864 121.345 120.570 -0.150 0.000 2.188 409 I HA -0.210 3.960 4.170 0.000 0.000 0.237 409 I C 2.641 178.634 176.117 -0.208 0.000 1.073 409 I CA 1.082 62.283 61.300 -0.166 0.000 1.359 409 I CB -0.508 37.389 38.000 -0.173 0.000 1.083 409 I HN 0.209 nan 8.210 nan 0.000 0.412 410 K N 1.712 121.898 120.400 -0.356 0.000 2.000 410 K HA -0.186 4.134 4.320 0.000 0.000 0.218 410 K C 0.833 177.339 176.600 -0.155 0.000 1.053 410 K CA 1.692 57.788 56.287 -0.318 0.000 0.946 410 K CB -0.028 32.164 32.500 -0.513 0.000 0.723 410 K HN 0.191 nan 8.250 nan 0.000 0.446 411 R N 0.866 121.295 120.500 -0.118 0.000 3.057 411 R HA 0.186 4.526 4.340 0.000 0.000 0.291 411 R C -2.080 174.194 176.300 -0.043 0.000 1.394 411 R CA -1.327 54.740 56.100 -0.055 0.000 1.630 411 R CB 1.258 31.546 30.300 -0.020 0.000 1.268 411 R HN 0.329 nan 8.270 nan 0.000 0.621 412 P HA -0.115 nan 4.420 nan 0.000 0.230 412 P C 0.638 177.924 177.300 -0.022 0.000 1.158 412 P CA 0.978 64.055 63.100 -0.039 0.000 0.769 412 P CB 0.484 32.158 31.700 -0.042 0.000 0.807 413 Q N -0.535 119.254 119.800 -0.017 0.000 2.402 413 Q HA 0.021 4.361 4.340 0.000 0.000 0.206 413 Q C 0.212 176.211 176.000 -0.002 0.000 0.919 413 Q CA 0.627 56.424 55.803 -0.009 0.000 0.923 413 Q CB -0.027 28.706 28.738 -0.009 0.000 1.048 413 Q HN 0.257 nan 8.270 nan 0.000 0.515 414 D N 0.968 121.369 120.400 0.002 0.000 2.485 414 D HA 0.108 4.748 4.640 0.000 0.000 0.229 414 D C 0.542 176.858 176.300 0.026 0.000 1.101 414 D CA -0.054 53.954 54.000 0.013 0.000 0.906 414 D CB 0.777 41.585 40.800 0.014 0.000 1.019 414 D HN -0.100 nan 8.370 nan 0.000 0.516 415 Q N 2.154 121.970 119.800 0.027 0.000 2.369 415 Q HA 0.053 4.393 4.340 0.000 0.000 0.206 415 Q C 1.410 177.453 176.000 0.071 0.000 0.963 415 Q CA 0.695 56.524 55.803 0.042 0.000 0.894 415 Q CB 0.380 29.136 28.738 0.031 0.000 0.965 415 Q HN 0.604 nan 8.270 nan 0.000 0.475 416 L N -0.484 120.771 121.223 0.054 0.000 2.509 416 L HA 0.002 4.342 4.340 0.000 0.000 0.222 416 L C 2.304 179.207 176.870 0.056 0.000 1.123 416 L CA 0.066 54.937 54.840 0.051 0.000 0.856 416 L CB -0.206 41.867 42.059 0.023 0.000 0.985 416 L HN 0.151 nan 8.230 nan 0.000 0.456 417 R N 0.369 120.910 120.500 0.068 0.000 2.136 417 R HA -0.274 4.066 4.340 0.000 0.000 0.242 417 R C 2.308 178.676 176.300 0.113 0.000 1.131 417 R CA 2.396 58.540 56.100 0.073 0.000 0.937 417 R CB -0.537 29.815 30.300 0.087 0.000 0.863 417 R HN 0.238 nan 8.270 nan 0.000 0.435 418 F N 1.899 121.853 119.950 0.007 0.000 2.075 418 F HA -0.086 4.441 4.527 0.000 0.000 0.297 418 F C -1.024 174.782 175.800 0.010 0.000 1.113 418 F CA 1.183 59.193 58.000 0.015 0.000 1.218 418 F CB -1.244 37.770 39.000 0.025 0.000 0.984 418 F HN 0.061 nan 8.300 nan 0.000 0.472 419 P HA -0.191 nan 4.420 nan 0.000 0.216 419 P C 1.473 178.680 177.300 -0.156 0.000 1.150 419 P CA 1.923 64.904 63.100 -0.197 0.000 0.837 419 P CB -0.296 31.378 31.700 -0.043 0.000 0.786 420 R N -0.821 119.626 120.500 -0.088 0.000 2.091 420 R HA -0.053 4.287 4.340 0.000 0.000 0.238 420 R C 2.587 178.824 176.300 -0.105 0.000 1.136 420 R CA 1.674 57.727 56.100 -0.079 0.000 0.959 420 R CB -0.706 29.562 30.300 -0.054 0.000 0.856 420 R HN 0.245 nan 8.270 nan 0.000 0.437 421 M N 0.326 119.850 119.600 -0.128 0.000 2.117 421 M HA -0.170 4.310 4.480 0.000 0.000 0.262 421 M C 2.225 178.434 176.300 -0.153 0.000 1.065 421 M CA 1.582 56.801 55.300 -0.134 0.000 1.114 421 M CB -0.270 32.265 32.600 -0.110 0.000 1.361 421 M HN 0.153 nan 8.290 nan 0.000 0.408 422 L N -0.747 120.323 121.223 -0.256 0.000 2.083 422 L HA -0.195 4.145 4.340 0.000 0.000 0.209 422 L C 2.493 179.292 176.870 -0.118 0.000 1.083 422 L CA 1.106 55.809 54.840 -0.229 0.000 0.752 422 L CB -0.404 41.439 42.059 -0.360 0.000 0.899 422 L HN 0.356 nan 8.230 nan 0.000 0.433 423 M N -0.765 118.775 119.600 -0.100 0.000 2.394 423 M HA -0.095 4.385 4.480 0.000 0.000 0.264 423 M C 1.976 178.276 176.300 0.001 0.000 1.073 423 M CA 1.113 56.385 55.300 -0.046 0.000 1.111 423 M CB 0.014 32.587 32.600 -0.044 0.000 1.401 423 M HN -0.079 nan 8.290 nan 0.000 0.448 424 K N 0.287 120.694 120.400 0.012 0.000 2.147 424 K HA -0.040 4.280 4.320 0.000 0.000 0.205 424 K C 1.765 178.433 176.600 0.113 0.000 1.049 424 K CA 1.247 57.605 56.287 0.120 0.000 0.936 424 K CB -0.823 31.736 32.500 0.099 0.000 0.722 424 K HN 0.414 nan 8.250 nan 0.000 0.446 425 L N 0.489 121.733 121.223 0.035 0.000 2.083 425 L HA -0.177 4.163 4.340 0.000 0.000 0.209 425 L C 2.324 179.194 176.870 0.000 0.000 1.083 425 L CA 0.784 55.631 54.840 0.013 0.000 0.752 425 L CB -0.694 41.363 42.059 -0.003 0.000 0.899 425 L HN -0.122 nan 8.230 nan 0.000 0.433 426 V N -0.852 119.063 119.914 0.002 0.000 2.261 426 V HA -0.268 3.852 4.120 0.000 0.000 0.246 426 V C 2.567 178.658 176.094 -0.006 0.000 1.047 426 V CA 2.092 64.390 62.300 -0.002 0.000 1.015 426 V CB -0.592 31.231 31.823 -0.001 0.000 0.642 426 V HN 0.376 nan 8.190 nan 0.000 0.446 427 S N 0.197 115.907 115.700 0.017 0.000 2.387 427 S HA -0.165 4.305 4.470 0.000 0.000 0.230 427 S C 1.912 176.444 174.600 -0.113 0.000 1.035 427 S CA 1.581 59.783 58.200 0.003 0.000 1.014 427 S CB -0.465 62.812 63.200 0.128 0.000 0.836 427 S HN 0.463 nan 8.310 nan 0.000 0.466 428 L N 0.862 122.003 121.223 -0.137 0.000 2.131 428 L HA -0.108 4.232 4.340 0.000 0.000 0.210 428 L C 2.738 179.531 176.870 -0.129 0.000 1.092 428 L CA 0.867 55.573 54.840 -0.223 0.000 0.759 428 L CB -0.389 41.574 42.059 -0.160 0.000 0.903 428 L HN 0.184 nan 8.230 nan 0.000 0.435 429 R N -0.388 120.071 120.500 -0.068 0.000 2.070 429 R HA -0.107 4.233 4.340 0.000 0.000 0.233 429 R C 2.247 178.525 176.300 -0.036 0.000 1.137 429 R CA 1.845 57.922 56.100 -0.037 0.000 0.945 429 R CB -1.344 28.946 30.300 -0.017 0.000 0.845 429 R HN 0.292 nan 8.270 nan 0.000 0.430 430 T N 2.222 116.752 114.554 -0.039 0.000 2.759 430 T HA -0.065 4.285 4.350 0.000 0.000 0.269 430 T C 2.013 176.696 174.700 -0.029 0.000 1.042 430 T CA 1.011 63.095 62.100 -0.028 0.000 1.140 430 T CB -0.162 68.693 68.868 -0.022 0.000 0.864 430 T HN 0.122 nan 8.240 nan 0.000 0.455 431 L N 0.607 121.784 121.223 -0.076 0.000 2.201 431 L HA -0.042 4.299 4.340 0.000 0.000 0.212 431 L C 2.811 179.682 176.870 0.002 0.000 1.105 431 L CA 0.618 55.415 54.840 -0.071 0.000 0.775 431 L CB -0.461 41.449 42.059 -0.247 0.000 0.913 431 L HN 0.251 nan 8.230 nan 0.000 0.440 432 S N -0.534 115.147 115.700 -0.032 0.000 2.359 432 S HA -0.204 4.266 4.470 0.000 0.000 0.224 432 S C 2.224 176.841 174.600 0.028 0.000 1.035 432 S CA 1.964 60.162 58.200 -0.003 0.000 1.018 432 S CB -0.066 63.127 63.200 -0.013 0.000 0.876 432 S HN 0.444 nan 8.310 nan 0.000 0.448 433 S N 0.690 116.397 115.700 0.013 0.000 2.382 433 S HA -0.060 4.410 4.470 0.000 0.000 0.228 433 S C 1.916 176.522 174.600 0.010 0.000 1.027 433 S CA 1.250 59.452 58.200 0.002 0.000 0.991 433 S CB -0.494 62.702 63.200 -0.007 0.000 0.823 433 S HN 0.412 nan 8.310 nan 0.000 0.469 434 V N 2.023 121.970 119.914 0.055 0.000 2.287 434 V HA -0.244 3.876 4.120 0.000 0.000 0.248 434 V C 2.382 178.530 176.094 0.089 0.000 1.053 434 V CA 2.035 64.404 62.300 0.115 0.000 1.027 434 V CB -0.847 31.092 31.823 0.193 0.000 0.646 434 V HN 0.646 nan 8.190 nan 0.000 0.447 435 H N 0.162 119.226 119.070 -0.009 0.000 2.353 435 H HA -0.144 4.412 4.556 0.000 0.000 0.300 435 H C 2.454 177.571 175.328 -0.352 0.000 1.090 435 H CA 1.903 57.761 56.048 -0.316 0.000 1.327 435 H CB 0.115 29.711 29.762 -0.277 0.000 1.383 435 H HN 0.437 nan 8.280 nan 0.000 0.508 436 S N 0.529 116.092 115.700 -0.229 0.000 2.370 436 S HA -0.151 4.319 4.470 0.000 0.000 0.226 436 S C 1.934 176.435 174.600 -0.165 0.000 1.033 436 S CA 1.543 59.625 58.200 -0.197 0.000 1.011 436 S CB -0.148 63.014 63.200 -0.062 0.000 0.852 436 S HN 0.559 nan 8.310 nan 0.000 0.457 437 E N 0.619 120.740 120.200 -0.131 0.000 2.150 437 E HA -0.197 4.153 4.350 0.000 0.000 0.193 437 E C 2.186 178.742 176.600 -0.074 0.000 0.985 437 E CA 1.001 57.361 56.400 -0.068 0.000 0.814 437 E CB -0.108 29.566 29.700 -0.043 0.000 0.752 437 E HN 0.358 nan 8.360 nan 0.000 0.466 438 Q N 0.857 120.500 119.800 -0.263 0.000 2.079 438 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 438 Q C 2.226 178.045 176.000 -0.302 0.000 0.974 438 Q CA 1.626 57.219 55.803 -0.350 0.000 0.840 438 Q CB -0.200 28.057 28.738 -0.802 0.000 0.898 438 Q HN 0.304 nan 8.270 nan 0.000 0.430 439 V N -0.751 118.929 119.914 -0.390 0.000 2.626 439 V HA -0.114 4.006 4.120 0.000 0.000 0.252 439 V C 1.979 178.038 176.094 -0.058 0.000 1.067 439 V CA 1.737 63.907 62.300 -0.216 0.000 1.081 439 V CB -0.796 30.904 31.823 -0.204 0.000 0.686 439 V HN 0.406 nan 8.190 nan 0.000 0.468 440 F N 1.916 121.775 119.950 -0.152 0.000 2.146 440 F HA 0.103 4.630 4.527 0.000 0.000 0.298 440 F C 2.459 178.207 175.800 -0.086 0.000 1.096 440 F CA 1.669 59.613 58.000 -0.093 0.000 1.275 440 F CB -0.698 38.255 39.000 -0.079 0.000 1.008 440 F HN 0.251 nan 8.300 nan 0.000 0.480 441 A N 0.780 123.599 122.820 -0.003 0.000 1.908 441 A HA -0.166 4.154 4.320 0.000 0.000 0.218 441 A C 2.219 179.700 177.584 -0.172 0.000 1.181 441 A CA 2.028 54.023 52.037 -0.071 0.000 0.627 441 A CB -1.257 17.730 19.000 -0.021 0.000 0.818 441 A HN 0.506 nan 8.150 nan 0.000 0.445 442 L N -1.008 120.107 121.223 -0.180 0.000 2.027 442 L HA -0.062 4.278 4.340 0.000 0.000 0.206 442 L C 2.026 178.763 176.870 -0.221 0.000 1.074 442 L CA 1.083 55.792 54.840 -0.219 0.000 0.745 442 L CB -0.695 41.228 42.059 -0.226 0.000 0.898 442 L HN 0.392 nan 8.230 nan 0.000 0.433 449 L N 3.937 125.271 121.223 0.183 0.000 2.439 449 L HA 0.369 4.709 4.340 0.000 0.000 0.269 449 L C -1.704 175.238 176.870 0.121 0.000 1.179 449 L CA -1.620 53.342 54.840 0.203 0.000 0.828 449 L CB 0.278 42.464 42.059 0.212 0.000 1.106 449 L HN 0.447 nan 8.230 nan 0.000 0.467 450 P HA 0.148 nan 4.420 nan 0.000 0.271 450 P C -2.285 175.023 177.300 0.012 0.000 1.216 450 P CA -1.506 61.617 63.100 0.039 0.000 0.776 450 P CB 0.343 32.050 31.700 0.011 0.000 0.881 451 P HA -0.204 nan 4.420 nan 0.000 0.219 451 P C 1.292 178.565 177.300 -0.045 0.000 1.151 451 P CA 1.477 64.569 63.100 -0.012 0.000 0.850 451 P CB -0.222 31.472 31.700 -0.010 0.000 0.784 452 L N -2.545 118.640 121.223 -0.064 0.000 2.156 452 L HA -0.087 4.253 4.340 0.000 0.000 0.208 452 L C 2.418 179.170 176.870 -0.197 0.000 1.095 452 L CA 1.423 56.197 54.840 -0.109 0.000 0.770 452 L CB -1.101 40.900 42.059 -0.097 0.000 0.914 452 L HN -0.061 nan 8.230 nan 0.000 0.439 453 L N -1.697 119.411 121.223 -0.192 0.000 2.249 453 L HA 0.008 4.348 4.340 0.000 0.000 0.207 453 L C 2.674 179.430 176.870 -0.191 0.000 1.090 453 L CA 0.773 55.410 54.840 -0.338 0.000 0.802 453 L CB -0.501 41.483 42.059 -0.126 0.000 0.947 453 L HN 0.269 nan 8.230 nan 0.000 0.453 454 S N 0.029 115.709 115.700 -0.034 0.000 2.382 454 S HA -0.236 4.234 4.470 0.000 0.000 0.228 454 S C 1.975 176.572 174.600 -0.005 0.000 1.027 454 S CA 1.358 59.579 58.200 0.035 0.000 0.991 454 S CB -0.182 63.041 63.200 0.038 0.000 0.823 454 S HN 0.365 nan 8.310 nan 0.000 0.469 455 E N 0.489 120.648 120.200 -0.068 0.000 2.204 455 E HA -0.086 4.264 4.350 0.000 0.000 0.195 455 E C 1.766 178.314 176.600 -0.086 0.000 0.990 455 E CA 1.125 57.486 56.400 -0.065 0.000 0.821 455 E CB -0.140 29.512 29.700 -0.079 0.000 0.750 455 E HN 0.716 nan 8.360 nan 0.000 0.477 456 I N -1.570 118.877 120.570 -0.205 0.000 2.867 456 I HA -0.093 4.077 4.170 0.000 0.000 0.265 456 I C 1.585 177.691 176.117 -0.018 0.000 1.162 456 I CA 0.285 61.423 61.300 -0.270 0.000 1.471 456 I CB -0.006 37.546 38.000 -0.747 0.000 1.123 456 I HN 0.082 nan 8.210 nan 0.000 0.440 457 W N 0.493 121.831 121.300 0.063 0.000 2.868 457 W HA 0.276 4.936 4.660 0.000 0.000 0.320 457 W C 0.629 177.184 176.519 0.059 0.000 1.076 457 W CA -0.493 56.902 57.345 0.083 0.000 1.576 457 W CB -0.223 29.319 29.460 0.138 0.000 1.030 457 W HN -0.071 nan 8.180 nan 0.000 0.558 458 D N 0.000 120.543 120.400 0.238 0.000 6.856 458 D HA 0.000 4.640 4.640 0.000 0.000 0.175 458 D CA 0.000 54.096 54.000 0.159 0.000 0.868 458 D CB 0.000 40.868 40.800 0.114 0.000 0.688 458 D HN 0.000 nan 8.370 nan 0.000 0.683