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 3my0_1_W DATA FIRST_RESID 0 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXQRTVA DATA SEQUENCE RQVALVECVG KGRYGEVWRG LWHGESVAVK IFSSRDEQSW FRETEIYNTV DATA SEQUENCE LLRHDNILGF IASDMTXXXX XXQLWLITHY HEHGSLYDFL QRQTLEPHLA DATA SEQUENCE LRLAVSAACG LAHLHVEIXX XXXKPAIAHR DFKSRNVLVK SNLQCCIADL DATA SEQUENCE GLAVMXXXXX XXXDIGNNPR VGTKRYMAPE VLDEQIRTDC FESYKWTDIW DATA SEQUENCE AFGLVLWEIA RRTIVNGIVE DYRPPFYDVV PNDPSFEDMK KVVCVDQQTP DATA SEQUENCE TIPNRLAADP VLSGLAQMMR ECWYPNPSAR LTALRIKKTL QKIS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.312 176.300 0.020 0.000 1.140 0 M CA 0.000 55.327 55.300 0.044 0.000 0.988 0 M CB 0.000 32.634 32.600 0.056 0.000 1.302 196 R N 1.557 122.048 120.500 -0.014 0.000 2.097 196 R HA -0.091 4.249 4.340 -0.000 0.000 0.236 196 R C 1.889 178.161 176.300 -0.047 0.000 1.135 196 R CA 2.235 58.320 56.100 -0.025 0.000 0.934 196 R CB -2.091 28.203 30.300 -0.010 0.000 0.846 196 R HN 0.364 nan 8.270 nan 0.000 0.431 197 T N -2.366 112.174 114.554 -0.023 0.000 3.256 197 T HA 0.476 4.826 4.350 -0.000 0.000 0.237 197 T C 0.893 175.586 174.700 -0.013 0.000 0.908 197 T CA 0.265 62.358 62.100 -0.013 0.000 0.966 197 T CB 0.638 69.521 68.868 0.025 0.000 1.134 197 T HN 0.098 nan 8.240 nan 0.000 0.573 198 V N 0.107 119.959 119.914 -0.104 0.000 3.455 198 V HA 0.320 4.440 4.120 -0.000 0.000 0.250 198 V C 2.672 178.586 176.094 -0.300 0.000 1.230 198 V CA 0.830 62.957 62.300 -0.288 0.000 1.105 198 V CB -0.219 31.326 31.823 -0.463 0.000 0.850 198 V HN 0.670 nan 8.190 nan 0.000 0.461 199 A N 0.707 123.432 122.820 -0.158 0.000 2.119 199 A HA -0.081 4.238 4.320 -0.000 0.000 0.217 199 A C 2.353 179.888 177.584 -0.082 0.000 1.153 199 A CA 1.784 53.787 52.037 -0.056 0.000 0.692 199 A CB -0.470 18.467 19.000 -0.105 0.000 0.799 199 A HN 0.493 nan 8.150 nan 0.000 0.458 200 R N -0.331 120.113 120.500 -0.093 0.000 2.100 200 R HA 0.019 4.359 4.340 -0.000 0.000 0.220 200 R C 1.948 178.241 176.300 -0.011 0.000 1.091 200 R CA 1.475 57.535 56.100 -0.067 0.000 0.986 200 R CB -0.960 29.310 30.300 -0.049 0.000 0.888 200 R HN 0.752 nan 8.270 nan 0.000 0.444 201 Q N -0.139 119.662 119.800 0.002 0.000 2.331 201 Q HA 0.184 4.524 4.340 -0.000 0.000 0.203 201 Q C 0.402 176.428 176.000 0.044 0.000 0.944 201 Q CA 0.174 56.007 55.803 0.050 0.000 0.892 201 Q CB 0.365 29.175 28.738 0.120 0.000 0.983 201 Q HN 0.334 nan 8.270 nan 0.000 0.482 202 V N 1.963 121.879 119.914 0.003 0.000 2.540 202 V HA 0.094 4.214 4.120 -0.000 0.000 0.297 202 V C 0.118 176.249 176.094 0.061 0.000 1.024 202 V CA -0.067 62.250 62.300 0.028 0.000 1.105 202 V CB 0.521 32.341 31.823 -0.005 0.000 0.938 202 V HN 0.232 nan 8.190 nan 0.000 0.482 203 A N 6.919 129.766 122.820 0.045 0.000 2.292 203 A HA 0.725 5.045 4.320 -0.000 0.000 0.319 203 A C -0.496 177.089 177.584 0.003 0.000 1.206 203 A CA -0.642 51.413 52.037 0.029 0.000 0.835 203 A CB 0.483 19.503 19.000 0.034 0.000 1.164 203 A HN 0.802 nan 8.150 nan 0.000 0.505 204 L N 3.570 124.772 121.223 -0.036 0.000 2.305 204 L HA 0.304 4.644 4.340 -0.000 0.000 0.281 204 L C 0.580 177.520 176.870 0.117 0.000 1.085 204 L CA -0.446 54.370 54.840 -0.040 0.000 0.813 204 L CB 1.307 43.139 42.059 -0.377 0.000 1.157 204 L HN 0.612 nan 8.230 nan 0.000 0.436 205 V N 1.228 121.279 119.914 0.228 0.000 2.911 205 V HA 0.175 4.295 4.120 -0.000 0.000 0.237 205 V C 0.368 176.603 176.094 0.235 0.000 1.156 205 V CA 0.371 62.781 62.300 0.184 0.000 1.180 205 V CB 0.542 32.399 31.823 0.057 0.000 0.932 205 V HN 0.785 nan 8.190 nan 0.000 0.483 206 E N -0.709 119.587 120.200 0.160 0.000 2.290 206 E HA 0.289 4.639 4.350 -0.000 0.000 0.274 206 E C -1.658 174.574 176.600 -0.613 0.000 0.889 206 E CA -0.462 55.835 56.400 -0.171 0.000 0.760 206 E CB 2.318 31.943 29.700 -0.125 0.000 1.206 206 E HN 0.322 nan 8.360 nan 0.000 0.419 207 C N 5.424 123.933 119.300 -1.320 0.000 2.349 207 C HA 0.320 4.780 4.460 -0.000 0.000 0.348 207 C C 1.400 176.014 174.990 -0.627 0.000 1.223 207 C CA -0.227 57.865 59.018 -1.543 0.000 1.746 207 C CB -1.049 25.702 27.740 -1.648 0.000 2.360 207 C HN 0.574 nan 8.230 nan 0.000 0.533 208 V N 4.194 123.883 119.914 -0.375 0.000 3.578 208 V HA 0.577 4.697 4.120 -0.000 0.000 0.290 208 V C 0.744 176.796 176.094 -0.070 0.000 1.376 208 V CA 0.691 62.911 62.300 -0.133 0.000 1.083 208 V CB -0.511 31.328 31.823 0.027 0.000 0.911 208 V HN 1.080 nan 8.190 nan 0.000 0.433 209 G N -0.756 107.986 108.800 -0.097 0.000 2.702 209 G HA2 0.725 4.684 3.960 -0.000 0.000 0.296 209 G HA3 0.725 4.684 3.960 -0.000 0.000 0.296 209 G C -1.271 173.627 174.900 -0.003 0.000 1.463 209 G CA 0.040 45.148 45.100 0.014 0.000 0.890 209 G HN 0.666 nan 8.290 nan 0.000 0.534 210 K N -0.699 119.688 120.400 -0.023 0.000 2.542 210 K HA 1.015 5.335 4.320 -0.000 0.000 0.259 210 K C -0.011 176.410 176.600 -0.298 0.000 0.932 210 K CA 0.071 56.260 56.287 -0.163 0.000 0.820 210 K CB 1.780 34.213 32.500 -0.111 0.000 1.345 210 K HN 2.521 nan 8.250 nan 0.000 0.432 211 G N -1.167 107.280 108.800 -0.589 0.000 2.427 211 G HA2 0.555 4.515 3.960 -0.000 0.000 0.306 211 G HA3 0.555 4.515 3.960 -0.000 0.000 0.306 211 G C 0.670 175.252 174.900 -0.530 0.000 1.280 211 G CA 0.967 45.722 45.100 -0.574 0.000 0.837 211 G HN 1.344 nan 8.290 nan 0.000 0.482 212 R N -1.254 119.069 120.500 -0.294 0.000 2.148 212 R HA 0.072 4.412 4.340 -0.000 0.000 0.227 212 R C 2.242 178.500 176.300 -0.069 0.000 1.103 212 R CA 2.545 58.576 56.100 -0.115 0.000 0.983 212 R CB -1.683 28.619 30.300 0.005 0.000 0.874 212 R HN 1.146 nan 8.270 nan 0.000 0.451 213 Y N -2.023 118.291 120.300 0.023 0.000 2.421 213 Y HA 0.336 4.886 4.550 -0.000 0.000 0.292 213 Y C 1.262 177.145 175.900 -0.029 0.000 1.136 213 Y CA -0.063 58.045 58.100 0.012 0.000 1.255 213 Y CB -0.225 38.212 38.460 -0.037 0.000 0.991 213 Y HN 0.519 nan 8.280 nan 0.000 0.552 214 G N -0.223 108.377 108.800 -0.333 0.000 2.204 214 G HA2 0.050 4.010 3.960 -0.000 0.000 0.153 214 G HA3 0.050 4.010 3.960 -0.000 0.000 0.153 214 G C -1.373 173.378 174.900 -0.248 0.000 1.295 214 G CA -0.376 44.634 45.100 -0.150 0.000 1.257 214 G HN 0.312 nan 8.290 nan 0.000 0.495 215 E N -1.220 118.991 120.200 0.019 0.000 2.356 215 E HA 0.583 4.933 4.350 -0.000 0.000 0.275 215 E C -1.372 175.364 176.600 0.227 0.000 0.904 215 E CA -0.825 55.648 56.400 0.121 0.000 0.757 215 E CB 3.181 33.009 29.700 0.213 0.000 1.232 215 E HN 0.427 nan 8.360 nan 0.000 0.442 216 V N 1.834 121.872 119.914 0.207 0.000 2.495 216 V HA 0.448 4.568 4.120 -0.000 0.000 0.298 216 V C -1.171 174.982 176.094 0.099 0.000 1.031 216 V CA -0.695 61.700 62.300 0.158 0.000 0.871 216 V CB 0.911 32.800 31.823 0.109 0.000 0.988 216 V HN 0.600 nan 8.190 nan 0.000 0.432 217 W N 2.822 124.076 121.300 -0.077 0.000 2.761 217 W HA 0.644 5.304 4.660 -0.000 0.000 0.340 217 W C 0.203 176.649 176.519 -0.122 0.000 1.072 217 W CA -0.746 56.537 57.345 -0.104 0.000 1.215 217 W CB 1.468 30.817 29.460 -0.184 0.000 1.420 217 W HN 0.346 nan 8.180 nan 0.000 0.519 218 R N 1.484 121.989 120.500 0.009 0.000 2.308 218 R HA 0.615 4.955 4.340 -0.000 0.000 0.305 218 R C 0.083 176.310 176.300 -0.121 0.000 1.053 218 R CA -0.110 55.814 56.100 -0.293 0.000 0.957 218 R CB 0.361 30.319 30.300 -0.570 0.000 1.022 218 R HN 0.733 nan 8.270 nan 0.000 0.461 219 G N 3.299 112.001 108.800 -0.163 0.000 2.533 219 G HA2 0.466 4.426 3.960 -0.000 0.000 0.304 219 G HA3 0.466 4.426 3.960 -0.000 0.000 0.304 219 G C -1.750 173.121 174.900 -0.049 0.000 1.263 219 G CA -0.788 44.272 45.100 -0.067 0.000 0.964 219 G HN 0.550 nan 8.290 nan 0.000 0.479 220 L N 0.859 122.085 121.223 0.006 0.000 2.296 220 L HA 0.793 5.133 4.340 -0.000 0.000 0.286 220 L C -1.508 175.435 176.870 0.122 0.000 1.023 220 L CA -0.950 53.916 54.840 0.043 0.000 0.812 220 L CB 1.322 43.395 42.059 0.024 0.000 1.223 220 L HN 0.608 nan 8.230 nan 0.000 0.421 221 W N 6.182 127.419 121.300 -0.105 0.000 2.587 221 W HA 0.403 5.062 4.660 -0.000 0.000 0.324 221 W C -0.637 175.790 176.519 -0.153 0.000 1.008 221 W CA -0.514 56.703 57.345 -0.213 0.000 1.265 221 W CB 0.230 29.568 29.460 -0.204 0.000 1.328 221 W HN 0.659 nan 8.180 nan 0.000 0.432 222 H N 4.197 123.198 119.070 -0.114 0.000 2.506 222 H HA -0.169 4.387 4.556 -0.000 0.000 0.323 222 H C 1.472 176.685 175.328 -0.193 0.000 1.076 222 H CA 1.882 57.787 56.048 -0.238 0.000 1.108 222 H CB -1.399 28.070 29.762 -0.487 0.000 1.569 222 H HN 1.263 nan 8.280 nan 0.000 0.399 223 G N -0.474 108.324 108.800 -0.003 0.000 2.458 223 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.237 223 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.237 223 G C 0.373 175.261 174.900 -0.021 0.000 1.113 223 G CA 0.619 45.709 45.100 -0.016 0.000 0.655 223 G HN 0.583 nan 8.290 nan 0.000 0.513 224 E N 0.758 120.936 120.200 -0.037 0.000 2.345 224 E HA 0.564 4.914 4.350 -0.000 0.000 0.259 224 E C -0.302 176.322 176.600 0.039 0.000 1.117 224 E CA -0.093 56.302 56.400 -0.010 0.000 0.913 224 E CB 1.031 30.714 29.700 -0.029 0.000 1.057 224 E HN 0.180 nan 8.360 nan 0.000 0.432 225 S N 0.859 116.583 115.700 0.040 0.000 2.480 225 S HA 0.370 4.840 4.470 -0.000 0.000 0.286 225 S C -0.393 174.257 174.600 0.083 0.000 1.180 225 S CA -0.800 57.407 58.200 0.011 0.000 1.075 225 S CB 0.945 64.138 63.200 -0.012 0.000 0.996 225 S HN 0.383 nan 8.310 nan 0.000 0.487 226 V N 0.298 120.236 119.914 0.041 0.000 3.001 226 V HA 1.003 5.123 4.120 -0.000 0.000 0.314 226 V C -0.248 175.868 176.094 0.038 0.000 1.099 226 V CA -1.376 60.982 62.300 0.098 0.000 0.989 226 V CB 1.416 33.298 31.823 0.099 0.000 1.040 226 V HN 0.872 nan 8.190 nan 0.000 0.434 227 A N 2.420 125.315 122.820 0.125 0.000 2.290 227 A HA 0.803 5.123 4.320 -0.000 0.000 0.310 227 A C -0.443 177.155 177.584 0.024 0.000 1.202 227 A CA -0.573 51.550 52.037 0.143 0.000 0.837 227 A CB 1.094 20.221 19.000 0.211 0.000 1.139 227 A HN 1.424 nan 8.150 nan 0.000 0.509 228 V N 3.571 123.473 119.914 -0.019 0.000 2.349 228 V HA 0.284 4.404 4.120 -0.000 0.000 0.284 228 V C 0.157 176.181 176.094 -0.117 0.000 1.014 228 V CA -0.596 61.613 62.300 -0.153 0.000 0.826 228 V CB 1.175 32.745 31.823 -0.422 0.000 1.009 228 V HN 0.901 nan 8.190 nan 0.000 0.431 229 K N 5.719 126.095 120.400 -0.039 0.000 2.267 229 K HA 0.518 4.838 4.320 -0.000 0.000 0.282 229 K C -0.676 175.912 176.600 -0.020 0.000 1.078 229 K CA -0.423 55.843 56.287 -0.036 0.000 0.903 229 K CB 0.532 32.989 32.500 -0.072 0.000 1.111 229 K HN 0.636 nan 8.250 nan 0.000 0.475 230 I N 5.840 126.362 120.570 -0.080 0.000 2.312 230 I HA 0.169 4.339 4.170 -0.000 0.000 0.291 230 I C -0.174 176.022 176.117 0.132 0.000 1.031 230 I CA -0.626 60.690 61.300 0.027 0.000 1.293 230 I CB 0.402 38.355 38.000 -0.079 0.000 1.403 230 I HN 0.442 nan 8.210 nan 0.000 0.484 231 F N 4.023 124.069 119.950 0.161 0.000 2.389 231 F HA 0.201 4.728 4.527 -0.000 0.000 0.337 231 F C 1.280 177.142 175.800 0.104 0.000 1.112 231 F CA -0.184 57.919 58.000 0.171 0.000 1.192 231 F CB 1.132 40.248 39.000 0.193 0.000 1.185 231 F HN 0.485 nan 8.300 nan 0.000 0.552 232 S N 0.854 116.707 115.700 0.254 0.000 2.614 232 S HA 0.357 4.827 4.470 -0.000 0.000 0.265 232 S C 1.127 175.820 174.600 0.155 0.000 1.303 232 S CA -0.356 57.934 58.200 0.150 0.000 1.000 232 S CB 1.149 64.401 63.200 0.088 0.000 0.935 232 S HN 0.882 nan 8.310 nan 0.000 0.551 233 S N 1.224 116.978 115.700 0.090 0.000 2.400 233 S HA -0.040 4.430 4.470 -0.000 0.000 0.232 233 S C 2.130 176.776 174.600 0.075 0.000 1.025 233 S CA 1.652 59.890 58.200 0.063 0.000 0.993 233 S CB -1.090 62.130 63.200 0.033 0.000 0.808 233 S HN 1.122 nan 8.310 nan 0.000 0.478 234 R N 0.416 120.968 120.500 0.085 0.000 2.316 234 R HA 0.136 4.476 4.340 -0.000 0.000 0.202 234 R C 1.277 177.654 176.300 0.129 0.000 1.029 234 R CA 1.353 57.506 56.100 0.088 0.000 1.018 234 R CB -0.782 29.562 30.300 0.074 0.000 0.888 234 R HN 0.530 nan 8.270 nan 0.000 0.471 235 D N -1.068 119.445 120.400 0.188 0.000 2.599 235 D HA 0.116 4.756 4.640 -0.000 0.000 0.249 235 D C 0.790 177.270 176.300 0.299 0.000 1.313 235 D CA -0.194 53.970 54.000 0.273 0.000 0.815 235 D CB 0.161 41.188 40.800 0.377 0.000 1.077 235 D HN 0.567 nan 8.370 nan 0.000 0.492 236 E N -0.149 120.163 120.200 0.188 0.000 2.130 236 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 236 E C 1.541 178.259 176.600 0.196 0.000 0.998 236 E CA 0.953 57.433 56.400 0.134 0.000 0.806 236 E CB 0.197 29.927 29.700 0.051 0.000 0.738 236 E HN 0.458 nan 8.360 nan 0.000 0.459 237 Q N -0.086 119.817 119.800 0.170 0.000 2.297 237 Q HA -0.049 4.290 4.340 -0.000 0.000 0.204 237 Q C 2.194 178.311 176.000 0.195 0.000 0.962 237 Q CA 0.731 56.644 55.803 0.183 0.000 0.879 237 Q CB 0.146 28.956 28.738 0.119 0.000 0.947 237 Q HN 0.130 nan 8.270 nan 0.000 0.462 238 S N 0.423 116.239 115.700 0.193 0.000 2.387 238 S HA -0.134 4.335 4.470 -0.000 0.000 0.226 238 S C 1.243 175.867 174.600 0.042 0.000 1.026 238 S CA 0.711 59.025 58.200 0.191 0.000 0.972 238 S CB -0.291 63.135 63.200 0.377 0.000 0.814 238 S HN 0.569 nan 8.310 nan 0.000 0.477 239 W N 1.475 122.471 121.300 -0.507 0.000 2.358 239 W HA -0.165 4.495 4.660 -0.000 0.000 0.303 239 W C 1.753 178.130 176.519 -0.238 0.000 1.208 239 W CA 1.103 57.938 57.345 -0.849 0.000 1.274 239 W CB -0.481 28.287 29.460 -1.155 0.000 1.138 239 W HN 0.266 nan 8.180 nan 0.000 0.515 240 F N 1.749 121.623 119.950 -0.127 0.000 2.084 240 F HA -0.140 4.386 4.527 -0.000 0.000 0.296 240 F C 2.650 178.259 175.800 -0.318 0.000 1.111 240 F CA 2.438 60.270 58.000 -0.280 0.000 1.224 240 F CB -0.971 38.042 39.000 0.022 0.000 0.991 240 F HN -0.179 nan 8.300 nan 0.000 0.471 241 R N 0.924 121.330 120.500 -0.157 0.000 2.091 241 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 241 R C 2.201 178.301 176.300 -0.335 0.000 1.136 241 R CA 2.194 58.150 56.100 -0.240 0.000 0.959 241 R CB -0.949 29.299 30.300 -0.086 0.000 0.856 241 R HN 0.495 nan 8.270 nan 0.000 0.437 242 E N -1.349 118.683 120.200 -0.280 0.000 2.106 242 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 242 E C 1.377 177.788 176.600 -0.314 0.000 0.984 242 E CA 1.632 57.887 56.400 -0.242 0.000 0.806 242 E CB 0.055 29.750 29.700 -0.008 0.000 0.750 242 E HN 0.408 nan 8.360 nan 0.000 0.458 243 T N 0.421 114.661 114.554 -0.523 0.000 2.777 243 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 243 T C 1.606 175.980 174.700 -0.543 0.000 1.040 243 T CA 1.364 63.108 62.100 -0.593 0.000 1.141 243 T CB -0.181 68.087 68.868 -1.000 0.000 0.868 243 T HN 0.120 nan 8.240 nan 0.000 0.444 244 E N 0.911 120.734 120.200 -0.627 0.000 2.031 244 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 244 E C 2.062 178.423 176.600 -0.398 0.000 0.994 244 E CA 0.978 57.058 56.400 -0.532 0.000 0.800 244 E CB -0.394 28.937 29.700 -0.615 0.000 0.752 244 E HN 0.462 nan 8.360 nan 0.000 0.447 245 I N -0.385 119.941 120.570 -0.407 0.000 2.179 245 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 245 I C 1.800 177.682 176.117 -0.392 0.000 1.088 245 I CA 1.147 62.217 61.300 -0.384 0.000 1.357 245 I CB -0.274 37.465 38.000 -0.436 0.000 1.051 245 I HN 0.214 nan 8.210 nan 0.000 0.409 246 Y N 0.872 120.876 120.300 -0.494 0.000 2.352 246 Y HA -0.133 4.417 4.550 -0.000 0.000 0.292 246 Y C 2.365 177.883 175.900 -0.636 0.000 1.136 246 Y CA 1.032 58.710 58.100 -0.704 0.000 1.227 246 Y CB -0.513 37.098 38.460 -1.414 0.000 0.991 246 Y HN 0.233 nan 8.280 nan 0.000 0.545 247 N N -1.529 116.953 118.700 -0.362 0.000 2.424 247 N HA -0.043 4.696 4.740 -0.000 0.000 0.178 247 N C 1.225 176.656 175.510 -0.131 0.000 1.060 247 N CA 1.109 54.041 53.050 -0.198 0.000 0.901 247 N CB 0.212 38.597 38.487 -0.169 0.000 0.979 247 N HN 0.273 nan 8.380 nan 0.000 0.451 248 T N -0.344 114.113 114.554 -0.162 0.000 2.999 248 T HA 0.201 4.551 4.350 -0.000 0.000 0.247 248 T C 0.504 175.141 174.700 -0.106 0.000 1.012 248 T CA 0.085 62.107 62.100 -0.130 0.000 1.048 248 T CB 1.130 69.900 68.868 -0.163 0.000 1.020 248 T HN -0.210 nan 8.240 nan 0.000 0.478 249 V N 2.700 122.544 119.914 -0.117 0.000 2.417 249 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 249 V C -0.535 175.537 176.094 -0.036 0.000 1.024 249 V CA -0.982 61.262 62.300 -0.092 0.000 0.861 249 V CB 1.758 33.501 31.823 -0.132 0.000 0.985 249 V HN 0.217 nan 8.190 nan 0.000 0.436 250 L N 5.340 126.559 121.223 -0.006 0.000 2.536 250 L HA 0.197 4.537 4.340 -0.000 0.000 0.282 250 L C 0.585 177.509 176.870 0.090 0.000 1.174 250 L CA 0.711 55.578 54.840 0.046 0.000 0.989 250 L CB 0.237 42.323 42.059 0.044 0.000 1.311 250 L HN 0.653 nan 8.230 nan 0.000 0.455 251 L N 2.940 124.242 121.223 0.131 0.000 2.781 251 L HA 0.330 4.670 4.340 -0.000 0.000 0.245 251 L C 0.894 177.946 176.870 0.304 0.000 1.118 251 L CA -0.191 54.774 54.840 0.209 0.000 0.918 251 L CB -0.191 41.935 42.059 0.111 0.000 1.246 251 L HN 0.654 nan 8.230 nan 0.000 0.526 252 R N 1.013 121.652 120.500 0.232 0.000 2.481 252 R HA -0.011 4.329 4.340 -0.000 0.000 0.291 252 R C -0.704 175.709 176.300 0.188 0.000 0.934 252 R CA 1.041 57.263 56.100 0.204 0.000 1.116 252 R CB -0.394 30.000 30.300 0.157 0.000 0.895 252 R HN 0.377 nan 8.270 nan 0.000 0.410 253 H N 2.505 121.582 119.070 0.012 0.000 3.121 253 H HA 0.076 4.632 4.556 -0.000 0.000 0.337 253 H C -0.495 174.820 175.328 -0.021 0.000 1.198 253 H CA -0.590 55.383 56.048 -0.126 0.000 1.274 253 H CB 1.580 31.074 29.762 -0.447 0.000 1.954 253 H HN 0.751 nan 8.280 nan 0.000 0.531 254 D N 2.308 122.494 120.400 -0.356 0.000 2.203 254 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 254 D C 0.426 176.736 176.300 0.016 0.000 0.997 254 D CA 1.475 55.385 54.000 -0.150 0.000 0.863 254 D CB 0.117 40.780 40.800 -0.229 0.000 0.928 254 D HN 0.521 nan 8.370 nan 0.000 0.458 255 N N -0.608 118.203 118.700 0.186 0.000 2.320 255 N HA 0.278 5.018 4.740 -0.000 0.000 0.237 255 N C -0.421 175.249 175.510 0.266 0.000 1.129 255 N CA -0.043 53.157 53.050 0.249 0.000 0.854 255 N CB 1.005 39.664 38.487 0.288 0.000 1.083 255 N HN 0.090 nan 8.380 nan 0.000 0.504 256 I N 0.781 121.509 120.570 0.264 0.000 2.619 256 I HA 0.195 4.365 4.170 -0.000 0.000 0.292 256 I C -0.881 175.395 176.117 0.265 0.000 1.100 256 I CA -1.198 60.258 61.300 0.259 0.000 1.043 256 I CB 2.315 40.480 38.000 0.276 0.000 1.239 256 I HN -0.064 nan 8.210 nan 0.000 0.420 257 L N 5.493 126.883 121.223 0.278 0.000 2.559 257 L HA 0.286 4.626 4.340 -0.000 0.000 0.274 257 L C 0.727 177.717 176.870 0.201 0.000 1.205 257 L CA 0.557 55.561 54.840 0.273 0.000 0.907 257 L CB 0.365 42.583 42.059 0.265 0.000 1.153 257 L HN 0.684 nan 8.230 nan 0.000 0.490 258 G N 4.928 113.764 108.800 0.062 0.000 2.365 258 G HA2 0.171 4.131 3.960 -0.000 0.000 0.249 258 G HA3 0.171 4.131 3.960 -0.000 0.000 0.249 258 G C -0.783 173.859 174.900 -0.430 0.000 1.288 258 G CA -0.447 44.477 45.100 -0.292 0.000 0.887 258 G HN 0.661 nan 8.290 nan 0.000 0.524 259 F N 2.929 122.568 119.950 -0.519 0.000 2.404 259 F HA 0.555 5.082 4.527 -0.000 0.000 0.339 259 F C 0.817 176.398 175.800 -0.365 0.000 1.105 259 F CA -0.890 56.735 58.000 -0.626 0.000 1.087 259 F CB 1.092 39.553 39.000 -0.897 0.000 1.143 259 F HN 0.309 nan 8.300 nan 0.000 0.491 260 I N 3.605 123.556 120.570 -1.032 0.000 3.443 260 I HA 0.422 4.592 4.170 -0.000 0.000 0.277 260 I C 0.354 175.842 176.117 -1.048 0.000 1.169 260 I CA 0.089 60.930 61.300 -0.764 0.000 1.419 260 I CB 0.391 38.108 38.000 -0.473 0.000 1.331 260 I HN 0.648 nan 8.210 nan 0.000 0.458 261 A N -0.240 121.820 122.820 -1.266 0.000 2.601 261 A HA 0.713 5.033 4.320 -0.000 0.000 0.291 261 A C -1.176 176.202 177.584 -0.344 0.000 1.075 261 A CA -0.330 51.252 52.037 -0.759 0.000 0.671 261 A CB 1.774 20.532 19.000 -0.402 0.000 1.277 261 A HN -0.056 nan 8.150 nan 0.000 0.417 262 S N -0.942 114.800 115.700 0.071 0.000 2.575 262 S HA 0.742 5.212 4.470 -0.000 0.000 0.278 262 S C -0.933 173.851 174.600 0.306 0.000 1.139 262 S CA 0.702 59.088 58.200 0.309 0.000 0.954 262 S CB 1.326 64.710 63.200 0.306 0.000 1.054 262 S HN 1.898 nan 8.310 nan 0.000 0.483 263 D N 2.483 123.133 120.400 0.416 0.000 2.661 263 D HA 0.612 5.252 4.640 -0.000 0.000 0.228 263 D C -0.709 175.685 176.300 0.157 0.000 1.183 263 D CA -0.567 53.564 54.000 0.219 0.000 0.844 263 D CB 1.787 42.594 40.800 0.012 0.000 1.555 263 D HN 0.662 nan 8.370 nan 0.000 0.453 264 M N 2.933 122.535 119.600 0.004 0.000 2.065 264 M HA 0.422 4.902 4.480 -0.000 0.000 0.332 264 M C 0.098 176.247 176.300 -0.251 0.000 0.988 264 M CA -0.308 54.875 55.300 -0.195 0.000 0.944 264 M CB 0.522 33.015 32.600 -0.177 0.000 1.357 264 M HN 0.719 nan 8.290 nan 0.000 0.388 273 L N 2.341 123.482 121.223 -0.137 0.000 2.275 273 L HA 0.533 4.873 4.340 -0.000 0.000 0.288 273 L C -0.495 176.519 176.870 0.241 0.000 1.046 273 L CA -0.069 54.498 54.840 -0.455 0.000 0.805 273 L CB -0.300 41.000 42.059 -1.265 0.000 1.193 273 L HN 0.555 nan 8.230 nan 0.000 0.426 274 W N 4.192 125.528 121.300 0.060 0.000 2.689 274 W HA 0.645 5.305 4.660 -0.000 0.000 0.340 274 W C -0.642 176.202 176.519 0.543 0.000 1.060 274 W CA -0.963 56.556 57.345 0.290 0.000 1.218 274 W CB 1.635 31.169 29.460 0.125 0.000 1.410 274 W HN 0.220 nan 8.180 nan 0.000 0.528 275 L N 4.139 125.775 121.223 0.689 0.000 2.372 275 L HA 0.603 4.943 4.340 -0.000 0.000 0.274 275 L C -1.115 175.891 176.870 0.227 0.000 0.988 275 L CA -0.401 54.745 54.840 0.509 0.000 0.833 275 L CB 0.918 43.372 42.059 0.660 0.000 1.236 275 L HN 0.284 nan 8.230 nan 0.000 0.410 276 I N 4.415 125.014 120.570 0.048 0.000 2.354 276 I HA 0.631 4.801 4.170 -0.000 0.000 0.292 276 I C 0.244 176.232 176.117 -0.215 0.000 0.989 276 I CA -0.099 61.142 61.300 -0.097 0.000 1.188 276 I CB 1.906 39.799 38.000 -0.178 0.000 1.342 276 I HN 0.728 nan 8.210 nan 0.000 0.457 277 T N 0.419 114.901 114.554 -0.121 0.000 2.804 277 T HA 0.462 4.812 4.350 -0.000 0.000 0.290 277 T C -0.251 174.439 174.700 -0.018 0.000 1.099 277 T CA -0.900 61.113 62.100 -0.145 0.000 1.011 277 T CB 0.777 69.605 68.868 -0.066 0.000 1.291 277 T HN 0.491 nan 8.240 nan 0.000 0.523 278 H N -0.544 118.498 119.070 -0.047 0.000 2.929 278 H HA 0.251 4.807 4.556 -0.000 0.000 0.358 278 H C -1.074 174.149 175.328 -0.176 0.000 1.111 278 H CA -0.141 55.848 56.048 -0.098 0.000 1.409 278 H CB 0.305 29.979 29.762 -0.147 0.000 1.373 278 H HN 0.540 nan 8.280 nan 0.000 0.610 279 Y N 1.602 121.781 120.300 -0.201 0.000 2.341 279 Y HA 0.226 4.776 4.550 -0.000 0.000 0.337 279 Y C -0.870 174.793 175.900 -0.396 0.000 1.014 279 Y CA -0.906 57.062 58.100 -0.220 0.000 1.111 279 Y CB 0.746 39.159 38.460 -0.079 0.000 1.194 279 Y HN 0.625 nan 8.280 nan 0.000 0.462 280 H N 4.538 123.239 119.070 -0.614 0.000 2.708 280 H HA 0.248 4.804 4.556 -0.000 0.000 0.320 280 H C 0.545 175.431 175.328 -0.736 0.000 0.991 280 H CA -0.565 55.183 56.048 -0.500 0.000 1.243 280 H CB 1.566 31.181 29.762 -0.245 0.000 1.446 280 H HN 0.798 nan 8.280 nan 0.000 0.502 281 E N 1.573 121.512 120.200 -0.435 0.000 2.118 281 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 281 E C 0.760 177.298 176.600 -0.103 0.000 0.992 281 E CA 1.122 57.362 56.400 -0.266 0.000 0.804 281 E CB 0.062 29.690 29.700 -0.120 0.000 0.741 281 E HN 0.739 nan 8.360 nan 0.000 0.458 282 H N -0.254 118.785 119.070 -0.051 0.000 2.545 282 H HA 0.006 4.562 4.556 -0.000 0.000 0.282 282 H C 1.262 176.598 175.328 0.014 0.000 1.020 282 H CA -0.076 55.986 56.048 0.023 0.000 1.243 282 H CB 0.120 29.880 29.762 -0.004 0.000 1.377 282 H HN 0.261 nan 8.280 nan 0.000 0.581 283 G N 0.316 109.141 108.800 0.042 0.000 2.562 283 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.250 283 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.250 283 G C 0.181 175.099 174.900 0.030 0.000 1.269 283 G CA -0.087 45.023 45.100 0.017 0.000 0.919 283 G HN 0.537 nan 8.290 nan 0.000 0.574 284 S N -0.712 115.013 115.700 0.043 0.000 2.608 284 S HA 0.478 4.948 4.470 -0.000 0.000 0.261 284 S C 1.514 176.150 174.600 0.061 0.000 1.314 284 S CA 0.304 58.523 58.200 0.031 0.000 0.992 284 S CB 1.456 64.677 63.200 0.035 0.000 0.935 284 S HN 1.753 nan 8.310 nan 0.000 0.564 285 L N 0.509 121.751 121.223 0.031 0.000 2.083 285 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 285 L C 2.114 179.039 176.870 0.092 0.000 1.083 285 L CA 1.729 56.605 54.840 0.059 0.000 0.752 285 L CB -1.372 40.696 42.059 0.015 0.000 0.899 285 L HN 0.862 nan 8.230 nan 0.000 0.433 286 Y N 0.440 120.711 120.300 -0.048 0.000 2.097 286 Y HA -0.310 4.240 4.550 -0.000 0.000 0.282 286 Y C 2.344 178.113 175.900 -0.219 0.000 1.152 286 Y CA 2.274 60.290 58.100 -0.140 0.000 1.136 286 Y CB -0.292 38.120 38.460 -0.080 0.000 0.975 286 Y HN 0.319 nan 8.280 nan 0.000 0.498 287 D N -0.396 120.053 120.400 0.082 0.000 2.104 287 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 287 D C 2.052 178.313 176.300 -0.065 0.000 0.994 287 D CA 1.700 55.702 54.000 0.003 0.000 0.830 287 D CB -0.765 40.094 40.800 0.098 0.000 0.959 287 D HN 0.404 nan 8.370 nan 0.000 0.452 288 F N 1.576 121.437 119.950 -0.149 0.000 2.102 288 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 288 F C 2.277 177.952 175.800 -0.208 0.000 1.105 288 F CA 1.017 58.913 58.000 -0.172 0.000 1.239 288 F CB -0.323 38.585 39.000 -0.152 0.000 0.991 288 F HN -0.138 nan 8.300 nan 0.000 0.474 289 L N -0.262 120.878 121.223 -0.138 0.000 2.265 289 L HA -0.199 4.141 4.340 -0.000 0.000 0.215 289 L C 2.343 178.989 176.870 -0.373 0.000 1.117 289 L CA 1.033 55.733 54.840 -0.233 0.000 0.782 289 L CB -0.734 41.269 42.059 -0.094 0.000 0.914 289 L HN 0.252 nan 8.230 nan 0.000 0.441 290 Q N 0.605 120.091 119.800 -0.524 0.000 2.020 290 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 290 Q C 2.373 178.203 176.000 -0.285 0.000 0.982 290 Q CA 1.729 57.249 55.803 -0.472 0.000 0.838 290 Q CB 0.109 28.564 28.738 -0.471 0.000 0.899 290 Q HN 0.447 nan 8.270 nan 0.000 0.423 291 R N -0.945 119.379 120.500 -0.294 0.000 2.156 291 R HA 0.127 4.467 4.340 -0.000 0.000 0.207 291 R C 0.535 176.651 176.300 -0.306 0.000 1.040 291 R CA 0.265 56.214 56.100 -0.252 0.000 1.013 291 R CB -0.054 30.120 30.300 -0.211 0.000 0.931 291 R HN 0.102 nan 8.270 nan 0.000 0.465 292 Q N 2.072 121.588 119.800 -0.472 0.000 2.235 292 Q HA 0.203 4.543 4.340 -0.000 0.000 0.256 292 Q C -0.919 174.850 176.000 -0.385 0.000 0.951 292 Q CA -0.375 55.105 55.803 -0.538 0.000 0.890 292 Q CB 1.960 30.043 28.738 -1.093 0.000 1.279 292 Q HN 0.247 nan 8.270 nan 0.000 0.444 293 T N 0.458 114.853 114.554 -0.265 0.000 2.929 293 T HA 0.695 5.045 4.350 -0.000 0.000 0.284 293 T C -0.419 174.198 174.700 -0.139 0.000 1.014 293 T CA -0.864 61.130 62.100 -0.177 0.000 1.051 293 T CB 0.542 69.333 68.868 -0.128 0.000 1.028 293 T HN 0.478 nan 8.240 nan 0.000 0.485 294 L N 1.924 123.092 121.223 -0.091 0.000 2.313 294 L HA 0.497 4.837 4.340 -0.000 0.000 0.283 294 L C 0.649 177.504 176.870 -0.025 0.000 1.013 294 L CA -1.057 53.759 54.840 -0.039 0.000 0.816 294 L CB 1.571 43.619 42.059 -0.019 0.000 1.236 294 L HN 0.754 nan 8.230 nan 0.000 0.419 295 E N 4.348 124.551 120.200 0.004 0.000 2.398 295 E HA 0.062 4.412 4.350 -0.000 0.000 0.263 295 E C -1.762 174.854 176.600 0.027 0.000 1.046 295 E CA -1.421 54.992 56.400 0.021 0.000 0.908 295 E CB 1.589 31.321 29.700 0.054 0.000 0.963 295 E HN 0.330 nan 8.360 nan 0.000 0.431 296 P HA -0.200 nan 4.420 nan 0.000 0.216 296 P C 1.070 178.387 177.300 0.028 0.000 1.154 296 P CA 1.718 64.826 63.100 0.014 0.000 0.865 296 P CB -0.057 31.653 31.700 0.016 0.000 0.789 297 H N -0.515 118.552 119.070 -0.005 0.000 2.353 297 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 297 H C 1.756 177.088 175.328 0.007 0.000 1.103 297 H CA 1.654 57.702 56.048 0.001 0.000 1.293 297 H CB -0.927 28.836 29.762 0.002 0.000 1.372 297 H HN -0.041 nan 8.280 nan 0.000 0.501 298 L N 0.386 121.548 121.223 -0.103 0.000 2.109 298 L HA 0.117 4.456 4.340 -0.000 0.000 0.207 298 L C 2.466 179.270 176.870 -0.110 0.000 1.086 298 L CA 1.889 56.653 54.840 -0.127 0.000 0.760 298 L CB -1.439 40.652 42.059 0.053 0.000 0.910 298 L HN 0.400 nan 8.230 nan 0.000 0.437 299 A N -0.244 122.539 122.820 -0.063 0.000 1.917 299 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 299 A C 2.563 180.103 177.584 -0.074 0.000 1.182 299 A CA 3.098 55.104 52.037 -0.052 0.000 0.633 299 A CB -1.566 17.406 19.000 -0.047 0.000 0.819 299 A HN 0.604 nan 8.150 nan 0.000 0.448 300 L N -0.278 120.883 121.223 -0.104 0.000 2.093 300 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 300 L C 2.672 179.474 176.870 -0.112 0.000 1.085 300 L CA 2.709 57.494 54.840 -0.092 0.000 0.755 300 L CB -1.607 40.401 42.059 -0.085 0.000 0.904 300 L HN 0.648 nan 8.230 nan 0.000 0.435 301 R N -0.563 119.811 120.500 -0.210 0.000 2.073 301 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 301 R C 2.292 178.535 176.300 -0.094 0.000 1.134 301 R CA 1.671 57.660 56.100 -0.186 0.000 0.952 301 R CB -0.425 29.698 30.300 -0.295 0.000 0.850 301 R HN 0.661 nan 8.270 nan 0.000 0.433 302 L N 0.136 121.307 121.223 -0.087 0.000 2.046 302 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 302 L C 2.760 179.625 176.870 -0.008 0.000 1.077 302 L CA 1.298 56.104 54.840 -0.057 0.000 0.747 302 L CB -0.668 41.359 42.059 -0.054 0.000 0.896 302 L HN 0.333 nan 8.230 nan 0.000 0.432 303 A N -0.408 122.408 122.820 -0.005 0.000 1.902 303 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 303 A C 2.416 180.075 177.584 0.125 0.000 1.181 303 A CA 1.854 53.918 52.037 0.046 0.000 0.623 303 A CB -0.902 18.111 19.000 0.020 0.000 0.818 303 A HN 0.197 nan 8.150 nan 0.000 0.443 304 V N 0.829 120.780 119.914 0.062 0.000 2.358 304 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 304 V C 2.840 178.981 176.094 0.079 0.000 1.047 304 V CA 2.885 65.224 62.300 0.064 0.000 1.035 304 V CB -0.457 31.379 31.823 0.022 0.000 0.658 304 V HN 0.793 nan 8.190 nan 0.000 0.452 305 S N 0.590 116.327 115.700 0.062 0.000 2.387 305 S HA -0.033 4.437 4.470 -0.000 0.000 0.226 305 S C 2.159 176.833 174.600 0.125 0.000 1.026 305 S CA 1.196 59.439 58.200 0.070 0.000 0.972 305 S CB -0.667 62.548 63.200 0.024 0.000 0.814 305 S HN 0.776 nan 8.310 nan 0.000 0.477 306 A N 2.398 125.317 122.820 0.165 0.000 1.908 306 A HA 0.224 4.544 4.320 -0.000 0.000 0.218 306 A C 2.551 180.339 177.584 0.340 0.000 1.181 306 A CA 1.892 54.103 52.037 0.289 0.000 0.627 306 A CB -1.537 17.664 19.000 0.335 0.000 0.818 306 A HN 0.873 nan 8.150 nan 0.000 0.445 307 A N -1.053 121.949 122.820 0.303 0.000 1.933 307 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 307 A C 2.295 179.856 177.584 -0.038 0.000 1.175 307 A CA 1.716 53.760 52.037 0.011 0.000 0.628 307 A CB -1.247 17.746 19.000 -0.012 0.000 0.814 307 A HN 0.617 nan 8.150 nan 0.000 0.444 308 C N -1.120 118.213 119.300 0.055 0.000 2.453 308 C HA 0.032 4.492 4.460 -0.000 0.000 0.277 308 C C 3.024 178.041 174.990 0.045 0.000 1.262 308 C CA 0.487 59.550 59.018 0.074 0.000 1.718 308 C CB -1.633 26.201 27.740 0.156 0.000 2.031 308 C HN 0.700 nan 8.230 nan 0.000 0.480 309 G N 0.402 109.260 108.800 0.096 0.000 2.491 309 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 309 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 309 G C 1.506 176.423 174.900 0.028 0.000 1.180 309 G CA 1.164 46.315 45.100 0.085 0.000 0.774 309 G HN 0.433 nan 8.290 nan 0.000 0.562 310 L N 1.279 122.478 121.223 -0.040 0.000 2.056 310 L HA 0.180 4.520 4.340 -0.000 0.000 0.207 310 L C 3.156 179.823 176.870 -0.337 0.000 1.078 310 L CA 2.002 56.690 54.840 -0.253 0.000 0.749 310 L CB -0.706 41.042 42.059 -0.519 0.000 0.901 310 L HN 0.265 nan 8.230 nan 0.000 0.433 311 A N -1.654 121.019 122.820 -0.245 0.000 1.933 311 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 311 A C 2.395 179.948 177.584 -0.053 0.000 1.175 311 A CA 1.815 53.760 52.037 -0.154 0.000 0.628 311 A CB -1.042 17.898 19.000 -0.100 0.000 0.814 311 A HN 0.701 nan 8.150 nan 0.000 0.444 312 H N -0.189 118.777 119.070 -0.174 0.000 2.357 312 H HA -0.036 4.520 4.556 -0.000 0.000 0.301 312 H C 1.963 177.237 175.328 -0.090 0.000 1.082 312 H CA 1.674 57.599 56.048 -0.204 0.000 1.342 312 H CB -0.121 29.316 29.762 -0.540 0.000 1.389 312 H HN 0.422 nan 8.280 nan 0.000 0.511 313 L N -0.135 121.048 121.223 -0.067 0.000 2.012 313 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 313 L C 2.686 179.614 176.870 0.097 0.000 1.073 313 L CA 1.518 56.358 54.840 0.000 0.000 0.748 313 L CB -0.672 41.473 42.059 0.143 0.000 0.891 313 L HN 0.461 nan 8.230 nan 0.000 0.431 314 H N -1.734 117.306 119.070 -0.049 0.000 2.389 314 H HA -0.020 4.536 4.556 -0.000 0.000 0.299 314 H C 0.736 176.064 175.328 0.001 0.000 1.081 314 H CA 0.186 56.233 56.048 -0.002 0.000 1.345 314 H CB 0.366 30.098 29.762 -0.049 0.000 1.393 314 H HN 0.043 nan 8.280 nan 0.000 0.520 315 V N 2.383 122.336 119.914 0.065 0.000 2.461 315 V HA 0.004 4.124 4.120 -0.000 0.000 0.275 315 V C 0.084 176.146 176.094 -0.053 0.000 1.047 315 V CA -0.270 62.035 62.300 0.009 0.000 0.955 315 V CB 1.247 33.069 31.823 -0.002 0.000 0.988 315 V HN 0.288 nan 8.190 nan 0.000 0.471 316 E N 5.706 125.877 120.200 -0.048 0.000 2.344 316 E HA 0.275 4.625 4.350 -0.000 0.000 0.270 316 E C -0.380 176.184 176.600 -0.059 0.000 1.021 316 E CA -0.251 56.101 56.400 -0.079 0.000 0.887 316 E CB 0.925 30.571 29.700 -0.089 0.000 0.997 316 E HN 0.689 nan 8.360 nan 0.000 0.429 324 P HA 0.221 nan 4.420 nan 0.000 0.278 324 P C -0.666 176.526 177.300 -0.179 0.000 1.266 324 P CA -0.575 62.423 63.100 -0.170 0.000 0.807 324 P CB 0.862 32.447 31.700 -0.193 0.000 1.094 325 A N 1.409 124.092 122.820 -0.229 0.000 2.450 325 A HA 0.436 4.756 4.320 -0.000 0.000 0.255 325 A C 0.176 177.712 177.584 -0.080 0.000 1.096 325 A CA -0.078 51.871 52.037 -0.146 0.000 0.778 325 A CB -0.820 18.077 19.000 -0.171 0.000 1.031 325 A HN 0.442 nan 8.150 nan 0.000 0.494 326 I N 1.594 122.240 120.570 0.126 0.000 2.498 326 I HA 0.544 4.714 4.170 -0.000 0.000 0.290 326 I C 0.336 176.592 176.117 0.232 0.000 1.032 326 I CA -0.318 61.075 61.300 0.154 0.000 1.073 326 I CB 2.146 40.155 38.000 0.016 0.000 1.251 326 I HN 0.684 nan 8.210 nan 0.000 0.426 327 A N 4.201 127.130 122.820 0.181 0.000 2.317 327 A HA 0.404 4.724 4.320 -0.000 0.000 0.327 327 A C 0.460 178.113 177.584 0.114 0.000 1.178 327 A CA -0.411 51.643 52.037 0.028 0.000 0.817 327 A CB 0.668 19.517 19.000 -0.251 0.000 1.189 327 A HN 0.896 nan 8.150 nan 0.000 0.489 328 H N 1.653 120.808 119.070 0.142 0.000 2.307 328 H HA -0.020 4.536 4.556 -0.000 0.000 0.303 328 H C 0.587 175.985 175.328 0.117 0.000 1.073 328 H CA 2.097 58.236 56.048 0.151 0.000 1.338 328 H CB 0.121 30.044 29.762 0.268 0.000 1.389 328 H HN 0.895 nan 8.280 nan 0.000 0.503 329 R N -0.608 120.097 120.500 0.342 0.000 3.840 329 R HA -0.174 4.166 4.340 -0.000 0.000 0.464 329 R C -0.522 175.973 176.300 0.324 0.000 0.986 329 R CA 1.190 57.448 56.100 0.263 0.000 1.305 329 R CB -1.626 28.732 30.300 0.097 0.000 1.950 329 R HN 0.350 nan 8.270 nan 0.000 0.526 330 D N -0.324 120.390 120.400 0.524 0.000 3.078 330 D HA 0.156 4.796 4.640 -0.000 0.000 0.363 330 D C -1.171 175.266 176.300 0.229 0.000 1.391 330 D CA -0.365 53.859 54.000 0.373 0.000 0.754 330 D CB 0.018 40.983 40.800 0.276 0.000 1.238 330 D HN 0.067 nan 8.370 nan 0.000 0.500 331 F N 2.606 122.552 119.950 -0.006 0.000 2.472 331 F HA 0.323 4.850 4.527 -0.000 0.000 0.364 331 F C 0.414 176.069 175.800 -0.241 0.000 1.090 331 F CA 0.281 58.115 58.000 -0.276 0.000 1.188 331 F CB 0.197 39.130 39.000 -0.111 0.000 1.105 331 F HN -0.010 nan 8.300 nan 0.000 0.536 332 K N 1.680 121.594 120.400 -0.810 0.000 2.578 332 K HA 0.341 4.661 4.320 -0.000 0.000 0.287 332 K C 0.046 176.271 176.600 -0.626 0.000 1.010 332 K CA -0.258 55.503 56.287 -0.877 0.000 0.889 332 K CB 1.132 32.948 32.500 -1.141 0.000 1.514 332 K HN 0.356 nan 8.250 nan 0.000 0.424 333 S N 0.098 115.637 115.700 -0.269 0.000 2.447 333 S HA -0.091 4.379 4.470 -0.000 0.000 0.233 333 S C 1.427 175.983 174.600 -0.073 0.000 1.006 333 S CA 0.403 58.558 58.200 -0.075 0.000 0.957 333 S CB -0.433 62.894 63.200 0.212 0.000 0.773 333 S HN 0.581 nan 8.310 nan 0.000 0.507 334 R N 1.361 121.786 120.500 -0.125 0.000 2.236 334 R HA 0.189 4.529 4.340 -0.000 0.000 0.208 334 R C 0.424 176.623 176.300 -0.168 0.000 1.036 334 R CA 0.646 56.663 56.100 -0.139 0.000 1.001 334 R CB -0.280 29.890 30.300 -0.217 0.000 0.896 334 R HN 0.380 nan 8.270 nan 0.000 0.464 335 N N 0.241 118.798 118.700 -0.239 0.000 2.273 335 N HA 0.097 4.837 4.740 -0.000 0.000 0.231 335 N C -0.932 174.449 175.510 -0.215 0.000 1.134 335 N CA 0.157 53.089 53.050 -0.197 0.000 0.856 335 N CB 1.267 39.650 38.487 -0.174 0.000 1.068 335 N HN -0.126 nan 8.380 nan 0.000 0.510 336 V N 1.460 121.244 119.914 -0.217 0.000 2.531 336 V HA 0.449 4.569 4.120 -0.000 0.000 0.301 336 V C -0.018 176.024 176.094 -0.087 0.000 1.034 336 V CA -0.768 61.440 62.300 -0.154 0.000 0.865 336 V CB 2.340 34.039 31.823 -0.207 0.000 0.995 336 V HN -0.024 nan 8.190 nan 0.000 0.424 337 L N 4.289 125.472 121.223 -0.067 0.000 2.344 337 L HA 0.666 5.006 4.340 -0.000 0.000 0.272 337 L C -0.467 176.298 176.870 -0.175 0.000 1.035 337 L CA -0.777 54.012 54.840 -0.086 0.000 0.807 337 L CB 2.038 44.080 42.059 -0.029 0.000 1.237 337 L HN 0.357 nan 8.230 nan 0.000 0.442 338 V N 2.048 121.842 119.914 -0.200 0.000 2.384 338 V HA 0.326 4.446 4.120 -0.000 0.000 0.287 338 V C 0.076 176.013 176.094 -0.263 0.000 1.020 338 V CA -0.898 61.227 62.300 -0.291 0.000 0.850 338 V CB 1.286 32.802 31.823 -0.512 0.000 0.987 338 V HN 0.646 nan 8.190 nan 0.000 0.436 339 K N 2.287 122.495 120.400 -0.319 0.000 2.117 339 K HA 0.345 4.665 4.320 -0.000 0.000 0.240 339 K C 1.345 177.876 176.600 -0.114 0.000 1.031 339 K CA -0.317 55.800 56.287 -0.284 0.000 0.909 339 K CB 0.508 32.837 32.500 -0.285 0.000 1.097 339 K HN 0.574 nan 8.250 nan 0.000 0.492 340 S N 1.218 116.865 115.700 -0.087 0.000 2.374 340 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 340 S C 1.154 175.752 174.600 -0.004 0.000 1.037 340 S CA 1.969 60.123 58.200 -0.077 0.000 1.024 340 S CB -0.490 62.679 63.200 -0.051 0.000 0.861 340 S HN 0.689 nan 8.310 nan 0.000 0.456 341 N N 1.811 120.500 118.700 -0.018 0.000 2.421 341 N HA 0.131 4.871 4.740 -0.000 0.000 0.201 341 N C 0.093 175.593 175.510 -0.016 0.000 1.198 341 N CA 0.010 53.057 53.050 -0.004 0.000 0.838 341 N CB -1.021 37.460 38.487 -0.009 0.000 1.011 341 N HN 0.361 nan 8.380 nan 0.000 0.463 342 L N -1.821 119.378 121.223 -0.040 0.000 3.737 342 L HA -0.308 4.032 4.340 -0.000 0.000 0.418 342 L C -0.545 176.247 176.870 -0.130 0.000 1.216 342 L CA 0.711 55.480 54.840 -0.118 0.000 0.915 342 L CB -2.060 39.967 42.059 -0.054 0.000 1.834 342 L HN 0.471 nan 8.230 nan 0.000 0.943 343 Q N -0.956 118.771 119.800 -0.121 0.000 2.301 343 Q HA 0.564 4.904 4.340 -0.000 0.000 0.267 343 Q C -0.264 175.654 176.000 -0.137 0.000 1.035 343 Q CA -0.779 54.962 55.803 -0.104 0.000 0.856 343 Q CB 2.558 31.257 28.738 -0.063 0.000 1.337 343 Q HN 0.332 nan 8.270 nan 0.000 0.450 344 C N 1.029 120.274 119.300 -0.092 0.000 2.443 344 C HA 0.695 5.155 4.460 -0.000 0.000 0.369 344 C C 0.260 175.224 174.990 -0.042 0.000 1.241 344 C CA -0.771 58.196 59.018 -0.085 0.000 2.413 344 C CB -0.238 27.490 27.740 -0.020 0.000 2.451 344 C HN 0.926 nan 8.230 nan 0.000 0.595 345 C N 1.391 120.663 119.300 -0.046 0.000 2.783 345 C HA 0.722 5.182 4.460 -0.000 0.000 0.312 345 C C -0.694 174.347 174.990 0.084 0.000 1.182 345 C CA -0.925 58.121 59.018 0.047 0.000 1.432 345 C CB -0.672 27.095 27.740 0.045 0.000 1.933 345 C HN 0.818 nan 8.230 nan 0.000 0.473 346 I N 3.037 123.703 120.570 0.160 0.000 2.519 346 I HA 0.573 4.743 4.170 -0.000 0.000 0.287 346 I C 0.852 177.097 176.117 0.213 0.000 1.047 346 I CA 0.353 61.763 61.300 0.182 0.000 1.381 346 I CB 1.150 39.324 38.000 0.289 0.000 1.417 346 I HN 1.043 nan 8.210 nan 0.000 0.540 347 A N 3.779 126.718 122.820 0.197 0.000 2.437 347 A HA 0.605 4.925 4.320 -0.000 0.000 0.288 347 A C -0.528 177.223 177.584 0.277 0.000 1.201 347 A CA -0.405 51.766 52.037 0.222 0.000 0.795 347 A CB 1.118 20.203 19.000 0.141 0.000 1.359 347 A HN 0.767 nan 8.150 nan 0.000 0.435 348 D N -1.696 118.821 120.400 0.194 0.000 3.729 348 D HA -0.105 4.535 4.640 -0.000 0.000 0.242 348 D C -0.613 175.650 176.300 -0.061 0.000 1.091 348 D CA 0.367 54.440 54.000 0.123 0.000 1.096 348 D CB -1.010 39.857 40.800 0.112 0.000 0.901 348 D HN 0.309 nan 8.370 nan 0.000 0.416 349 L N 1.917 123.075 121.223 -0.108 0.000 2.653 349 L HA 0.363 4.703 4.340 -0.000 0.000 0.232 349 L C 2.492 179.241 176.870 -0.201 0.000 1.169 349 L CA 0.878 55.544 54.840 -0.290 0.000 0.951 349 L CB 0.181 42.016 42.059 -0.372 0.000 1.181 349 L HN 0.496 nan 8.230 nan 0.000 0.460 350 G N -0.719 108.041 108.800 -0.068 0.000 2.470 350 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.220 350 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.220 350 G C 1.315 176.204 174.900 -0.018 0.000 1.121 350 G CA 0.443 45.551 45.100 0.012 0.000 0.766 350 G HN 0.386 nan 8.290 nan 0.000 0.553 351 L N 0.337 121.523 121.223 -0.062 0.000 2.808 351 L HA 0.423 4.763 4.340 -0.000 0.000 0.246 351 L C 1.417 178.222 176.870 -0.109 0.000 1.153 351 L CA -0.561 54.250 54.840 -0.049 0.000 0.956 351 L CB 0.358 42.422 42.059 0.009 0.000 1.270 351 L HN 0.202 nan 8.230 nan 0.000 0.528 352 A N 0.890 123.613 122.820 -0.160 0.000 2.483 352 A HA 0.404 4.724 4.320 -0.000 0.000 0.238 352 A C -0.036 177.464 177.584 -0.139 0.000 1.070 352 A CA 0.011 51.954 52.037 -0.158 0.000 0.770 352 A CB 0.370 19.257 19.000 -0.189 0.000 1.008 352 A HN 0.112 nan 8.150 nan 0.000 0.497 353 V N 0.411 120.258 119.914 -0.111 0.000 2.914 353 V HA 0.826 4.946 4.120 -0.000 0.000 0.314 353 V C -0.159 175.974 176.094 0.065 0.000 1.084 353 V CA -1.073 61.173 62.300 -0.090 0.000 0.963 353 V CB 1.759 33.434 31.823 -0.247 0.000 1.025 353 V HN 0.909 nan 8.190 nan 0.000 0.432 364 I N 0.559 121.099 120.570 -0.050 0.000 2.722 364 I HA 0.889 5.059 4.170 -0.000 0.000 0.295 364 I C 0.898 176.994 176.117 -0.035 0.000 1.161 364 I CA -0.238 61.020 61.300 -0.071 0.000 1.032 364 I CB 1.651 39.603 38.000 -0.080 0.000 1.244 364 I HN 0.373 nan 8.210 nan 0.000 0.421 365 G N 1.296 110.074 108.800 -0.035 0.000 2.634 365 G HA2 0.376 4.336 3.960 -0.000 0.000 0.255 365 G HA3 0.376 4.336 3.960 -0.000 0.000 0.255 365 G C 0.369 175.285 174.900 0.026 0.000 1.205 365 G CA -0.084 45.022 45.100 0.010 0.000 0.884 365 G HN 0.862 nan 8.290 nan 0.000 0.549 366 N N 0.090 118.821 118.700 0.052 0.000 2.314 366 N HA -0.013 4.727 4.740 -0.000 0.000 0.200 366 N C 0.438 175.974 175.510 0.043 0.000 1.135 366 N CA -0.201 52.872 53.050 0.039 0.000 0.835 366 N CB -0.075 38.429 38.487 0.029 0.000 0.989 366 N HN 0.363 nan 8.380 nan 0.000 0.478 367 N N 1.806 120.538 118.700 0.053 0.000 2.447 367 N HA 0.029 4.769 4.740 -0.000 0.000 0.263 367 N C -1.481 174.063 175.510 0.056 0.000 1.226 367 N CA -1.020 52.069 53.050 0.065 0.000 0.906 367 N CB 1.202 39.733 38.487 0.074 0.000 1.060 367 N HN 0.060 nan 8.380 nan 0.000 0.468 368 P HA 0.012 nan 4.420 nan 0.000 0.225 368 P C 0.268 177.605 177.300 0.062 0.000 1.156 368 P CA 0.413 63.543 63.100 0.050 0.000 0.787 368 P CB 0.329 32.057 31.700 0.045 0.000 0.802 369 R N 0.807 121.355 120.500 0.081 0.000 2.698 369 R HA 0.209 4.549 4.340 -0.000 0.000 0.266 369 R C 0.055 176.412 176.300 0.095 0.000 1.026 369 R CA 0.112 56.270 56.100 0.097 0.000 1.102 369 R CB 0.292 30.666 30.300 0.122 0.000 0.978 369 R HN -0.035 nan 8.270 nan 0.000 0.436 370 V N 0.640 120.618 119.914 0.107 0.000 3.166 370 V HA 0.712 4.832 4.120 -0.000 0.000 0.317 370 V C 0.541 176.724 176.094 0.149 0.000 1.136 370 V CA -0.716 61.658 62.300 0.123 0.000 1.035 370 V CB 1.277 33.175 31.823 0.124 0.000 1.110 370 V HN 0.858 nan 8.190 nan 0.000 0.450 371 G N 0.479 109.384 108.800 0.174 0.000 2.647 371 G HA2 0.354 4.314 3.960 -0.000 0.000 0.234 371 G HA3 0.354 4.314 3.960 -0.000 0.000 0.234 371 G C 0.178 175.197 174.900 0.198 0.000 1.252 371 G CA 0.195 45.413 45.100 0.197 0.000 0.846 371 G HN 1.040 nan 8.290 nan 0.000 0.589 372 T N 1.437 116.110 114.554 0.199 0.000 2.867 372 T HA 0.044 4.394 4.350 -0.000 0.000 0.297 372 T C 1.639 176.498 174.700 0.265 0.000 0.989 372 T CA 0.160 62.389 62.100 0.215 0.000 1.159 372 T CB 1.017 70.002 68.868 0.195 0.000 0.928 372 T HN 0.571 nan 8.240 nan 0.000 0.538 373 K N 2.514 123.042 120.400 0.213 0.000 2.103 373 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 373 K C 2.399 179.073 176.600 0.125 0.000 1.048 373 K CA 1.031 57.413 56.287 0.157 0.000 0.930 373 K CB -0.023 32.551 32.500 0.123 0.000 0.716 373 K HN 0.396 nan 8.250 nan 0.000 0.444 374 R N 0.051 120.665 120.500 0.190 0.000 2.200 374 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 374 R C 0.888 177.239 176.300 0.085 0.000 1.127 374 R CA 1.438 57.602 56.100 0.106 0.000 0.989 374 R CB 0.050 30.437 30.300 0.146 0.000 0.869 374 R HN 0.315 nan 8.270 nan 0.000 0.459 375 Y N -0.762 119.679 120.300 0.236 0.000 2.467 375 Y HA 0.257 4.807 4.550 -0.000 0.000 0.250 375 Y C 0.315 176.451 175.900 0.394 0.000 1.155 375 Y CA -0.544 57.777 58.100 0.369 0.000 1.249 375 Y CB 0.505 39.163 38.460 0.331 0.000 1.146 375 Y HN -0.104 nan 8.280 nan 0.000 0.524 376 M N 1.107 120.882 119.600 0.292 0.000 2.238 376 M HA 0.260 4.740 4.480 -0.000 0.000 0.350 376 M C 0.614 176.775 176.300 -0.231 0.000 1.321 376 M CA -0.194 55.160 55.300 0.091 0.000 1.097 376 M CB 0.567 33.163 32.600 -0.006 0.000 1.713 376 M HN 0.196 nan 8.290 nan 0.000 0.455 377 A N 5.389 127.924 122.820 -0.475 0.000 2.346 377 A HA 0.317 4.637 4.320 -0.000 0.000 0.252 377 A C -1.655 175.422 177.584 -0.845 0.000 1.089 377 A CA -1.260 50.026 52.037 -1.251 0.000 0.797 377 A CB -0.388 18.213 19.000 -0.665 0.000 1.047 377 A HN 0.598 nan 8.150 nan 0.000 0.494 378 P HA -0.215 nan 4.420 nan 0.000 0.216 378 P C 1.264 178.379 177.300 -0.308 0.000 1.153 378 P CA 1.757 64.543 63.100 -0.523 0.000 0.858 378 P CB 0.001 31.444 31.700 -0.428 0.000 0.789 379 E N -0.183 119.865 120.200 -0.254 0.000 2.265 379 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 379 E C 1.749 178.303 176.600 -0.077 0.000 0.996 379 E CA 1.163 57.486 56.400 -0.128 0.000 0.832 379 E CB -1.255 28.396 29.700 -0.083 0.000 0.756 379 E HN 0.124 nan 8.360 nan 0.000 0.491 380 V N 1.393 121.250 119.914 -0.095 0.000 2.407 380 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 380 V C 2.541 178.685 176.094 0.083 0.000 1.041 380 V CA 1.066 63.376 62.300 0.015 0.000 1.040 380 V CB -0.413 31.433 31.823 0.039 0.000 0.671 380 V HN 0.157 nan 8.190 nan 0.000 0.455 381 L N -0.320 120.835 121.223 -0.114 0.000 2.156 381 L HA -0.082 4.257 4.340 -0.000 0.000 0.208 381 L C 2.131 178.981 176.870 -0.033 0.000 1.095 381 L CA 1.087 55.742 54.840 -0.307 0.000 0.770 381 L CB -0.581 41.120 42.059 -0.596 0.000 0.914 381 L HN 0.286 nan 8.230 nan 0.000 0.439 382 D N 0.411 120.787 120.400 -0.041 0.000 2.264 382 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 382 D C 0.645 176.987 176.300 0.070 0.000 0.966 382 D CA 0.541 54.545 54.000 0.006 0.000 0.864 382 D CB 0.021 40.798 40.800 -0.038 0.000 0.933 382 D HN 0.299 nan 8.370 nan 0.000 0.499 383 E N -2.511 117.750 120.200 0.102 0.000 2.791 383 E HA -0.267 4.082 4.350 -0.000 0.000 0.271 383 E C 0.947 177.565 176.600 0.031 0.000 1.044 383 E CA 0.729 57.177 56.400 0.080 0.000 0.814 383 E CB -1.986 27.761 29.700 0.077 0.000 1.400 383 E HN 0.484 nan 8.360 nan 0.000 0.423 384 Q N 0.150 119.956 119.800 0.010 0.000 2.282 384 Q HA 0.357 4.697 4.340 -0.000 0.000 0.206 384 Q C 0.749 176.741 176.000 -0.014 0.000 0.878 384 Q CA 0.493 56.292 55.803 -0.006 0.000 0.944 384 Q CB 0.338 29.066 28.738 -0.018 0.000 1.100 384 Q HN 0.523 nan 8.270 nan 0.000 0.509 385 I N 1.237 121.795 120.570 -0.019 0.000 2.588 385 I HA 0.143 4.313 4.170 -0.000 0.000 0.283 385 I C 0.332 176.413 176.117 -0.060 0.000 1.119 385 I CA -0.486 60.786 61.300 -0.046 0.000 1.419 385 I CB 1.050 39.008 38.000 -0.069 0.000 1.394 385 I HN 0.255 nan 8.210 nan 0.000 0.562 386 R N 5.214 125.668 120.500 -0.076 0.000 2.272 386 R HA 0.095 4.435 4.340 -0.000 0.000 0.334 386 R C 1.026 177.241 176.300 -0.140 0.000 1.117 386 R CA 0.073 56.133 56.100 -0.067 0.000 0.966 386 R CB 0.451 30.735 30.300 -0.027 0.000 1.049 386 R HN 0.801 nan 8.270 nan 0.000 0.477 387 T N -1.002 113.512 114.554 -0.067 0.000 3.160 387 T HA -0.073 4.277 4.350 -0.000 0.000 0.257 387 T C 0.549 175.316 174.700 0.112 0.000 1.147 387 T CA 0.654 62.757 62.100 0.004 0.000 1.064 387 T CB -0.090 68.850 68.868 0.119 0.000 0.949 387 T HN 0.612 nan 8.240 nan 0.000 0.526 388 D N -0.257 120.175 120.400 0.054 0.000 2.463 388 D HA 0.247 4.887 4.640 -0.000 0.000 0.224 388 D C -0.162 176.181 176.300 0.071 0.000 1.174 388 D CA -0.772 53.279 54.000 0.085 0.000 0.829 388 D CB -0.722 40.111 40.800 0.056 0.000 0.993 388 D HN 0.372 nan 8.370 nan 0.000 0.497 389 C N 0.355 119.670 119.300 0.025 0.000 2.364 389 C HA 0.482 4.942 4.460 -0.000 0.000 0.324 389 C C 1.054 176.046 174.990 0.002 0.000 1.234 389 C CA -1.013 58.010 59.018 0.009 0.000 1.417 389 C CB -0.811 26.908 27.740 -0.036 0.000 2.101 389 C HN 0.371 nan 8.230 nan 0.000 0.466 390 F N 3.916 123.836 119.950 -0.051 0.000 2.146 390 F HA 0.078 4.604 4.527 -0.000 0.000 0.298 390 F C 2.033 177.708 175.800 -0.209 0.000 1.096 390 F CA 2.704 60.694 58.000 -0.016 0.000 1.275 390 F CB -0.338 38.626 39.000 -0.061 0.000 1.008 390 F HN 0.777 nan 8.300 nan 0.000 0.480 391 E N 0.071 120.013 120.200 -0.431 0.000 2.130 391 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 391 E C 2.182 178.051 176.600 -1.219 0.000 0.998 391 E CA 1.726 57.547 56.400 -0.965 0.000 0.806 391 E CB -1.409 27.698 29.700 -0.990 0.000 0.738 391 E HN 0.535 nan 8.360 nan 0.000 0.459 392 S N -0.084 115.235 115.700 -0.634 0.000 2.365 392 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 392 S C 2.008 176.436 174.600 -0.286 0.000 1.039 392 S CA 1.564 59.616 58.200 -0.246 0.000 1.033 392 S CB -0.515 62.509 63.200 -0.293 0.000 0.887 392 S HN 0.716 nan 8.310 nan 0.000 0.447 393 Y N 1.629 121.743 120.300 -0.311 0.000 2.293 393 Y HA 0.026 4.576 4.550 -0.000 0.000 0.291 393 Y C 2.303 178.005 175.900 -0.330 0.000 1.137 393 Y CA 0.494 58.436 58.100 -0.263 0.000 1.202 393 Y CB -0.349 37.933 38.460 -0.297 0.000 0.990 393 Y HN 0.152 nan 8.280 nan 0.000 0.537 394 K N -0.936 119.146 120.400 -0.531 0.000 2.063 394 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 394 K C 1.775 178.336 176.600 -0.064 0.000 1.048 394 K CA 1.482 57.429 56.287 -0.566 0.000 0.928 394 K CB -0.383 31.547 32.500 -0.950 0.000 0.713 394 K HN 0.345 nan 8.250 nan 0.000 0.442 395 W N 1.005 122.288 121.300 -0.029 0.000 2.465 395 W HA -0.094 4.566 4.660 -0.000 0.000 0.268 395 W C 2.347 178.958 176.519 0.152 0.000 1.242 395 W CA 1.577 58.962 57.345 0.066 0.000 1.248 395 W CB -1.095 28.383 29.460 0.030 0.000 1.118 395 W HN 0.267 nan 8.180 nan 0.000 0.587 396 T N -2.964 111.784 114.554 0.323 0.000 2.978 396 T HA -0.106 4.244 4.350 -0.000 0.000 0.262 396 T C 1.332 176.267 174.700 0.392 0.000 1.063 396 T CA 1.328 63.623 62.100 0.324 0.000 1.140 396 T CB -0.275 68.737 68.868 0.241 0.000 0.886 396 T HN -0.199 nan 8.240 nan 0.000 0.470 397 D N 1.570 122.165 120.400 0.325 0.000 2.123 397 D HA -0.048 4.592 4.640 -0.000 0.000 0.196 397 D C 2.091 178.544 176.300 0.254 0.000 0.992 397 D CA 0.802 54.979 54.000 0.295 0.000 0.833 397 D CB -0.220 40.761 40.800 0.303 0.000 0.954 397 D HN 0.325 nan 8.370 nan 0.000 0.455 398 I N 0.325 121.067 120.570 0.286 0.000 2.142 398 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 398 I C 2.432 178.778 176.117 0.382 0.000 1.078 398 I CA 0.759 62.203 61.300 0.241 0.000 1.343 398 I CB -1.301 36.850 38.000 0.251 0.000 1.046 398 I HN 0.314 nan 8.210 nan 0.000 0.405 399 W N 2.626 124.112 121.300 0.309 0.000 2.289 399 W HA -0.362 4.298 4.660 -0.000 0.000 0.331 399 W C 2.588 179.413 176.519 0.511 0.000 1.283 399 W CA 3.001 60.600 57.345 0.423 0.000 1.252 399 W CB -0.503 29.163 29.460 0.343 0.000 1.153 399 W HN 0.191 nan 8.180 nan 0.000 0.467 400 A N -0.073 123.177 122.820 0.717 0.000 1.978 400 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 400 A C 1.936 179.900 177.584 0.633 0.000 1.170 400 A CA 1.775 54.244 52.037 0.720 0.000 0.636 400 A CB -1.531 17.918 19.000 0.748 0.000 0.810 400 A HN 0.473 nan 8.150 nan 0.000 0.448 401 F N 0.909 121.022 119.950 0.273 0.000 2.113 401 F HA 0.004 4.531 4.527 -0.000 0.000 0.297 401 F C 2.374 178.259 175.800 0.142 0.000 1.103 401 F CA 1.555 59.624 58.000 0.115 0.000 1.248 401 F CB -0.678 38.178 39.000 -0.241 0.000 0.999 401 F HN 0.232 nan 8.300 nan 0.000 0.475 402 G N 0.843 109.767 108.800 0.206 0.000 2.505 402 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 402 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 402 G C 1.740 176.738 174.900 0.163 0.000 1.145 402 G CA 1.366 46.380 45.100 -0.143 0.000 0.761 402 G HN 0.444 nan 8.290 nan 0.000 0.571 403 L N 0.067 121.550 121.223 0.435 0.000 2.141 403 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 403 L C 2.953 180.047 176.870 0.373 0.000 1.094 403 L CA 0.333 55.402 54.840 0.382 0.000 0.763 403 L CB -0.297 41.848 42.059 0.144 0.000 0.908 403 L HN 0.113 nan 8.230 nan 0.000 0.437 404 V N -0.221 119.880 119.914 0.311 0.000 2.453 404 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 404 V C 2.358 178.484 176.094 0.053 0.000 1.048 404 V CA 1.268 63.693 62.300 0.208 0.000 1.049 404 V CB -0.262 31.652 31.823 0.151 0.000 0.672 404 V HN 0.335 nan 8.190 nan 0.000 0.457 405 L N -1.415 119.756 121.223 -0.087 0.000 2.012 405 L HA -0.232 4.107 4.340 -0.000 0.000 0.210 405 L C 2.340 179.225 176.870 0.026 0.000 1.073 405 L CA 2.353 57.129 54.840 -0.107 0.000 0.748 405 L CB -0.577 41.384 42.059 -0.163 0.000 0.891 405 L HN 0.522 nan 8.230 nan 0.000 0.431 406 W N 1.555 122.830 121.300 -0.042 0.000 2.304 406 W HA -0.280 4.380 4.660 -0.000 0.000 0.315 406 W C 2.470 178.984 176.519 -0.008 0.000 1.233 406 W CA 2.179 59.533 57.345 0.014 0.000 1.261 406 W CB -0.151 29.387 29.460 0.130 0.000 1.150 406 W HN 0.131 nan 8.180 nan 0.000 0.494 407 E N -0.218 120.116 120.200 0.224 0.000 2.085 407 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 407 E C 2.116 178.673 176.600 -0.072 0.000 0.994 407 E CA 1.912 58.344 56.400 0.054 0.000 0.801 407 E CB -0.540 29.344 29.700 0.308 0.000 0.743 407 E HN 0.410 nan 8.360 nan 0.000 0.453 408 I N 0.984 121.532 120.570 -0.036 0.000 2.202 408 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 408 I C 2.607 178.645 176.117 -0.132 0.000 1.091 408 I CA 0.869 62.137 61.300 -0.054 0.000 1.368 408 I CB -0.351 37.624 38.000 -0.043 0.000 1.058 408 I HN 0.074 nan 8.210 nan 0.000 0.410 409 A N 0.936 123.645 122.820 -0.184 0.000 1.883 409 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 409 A C 2.423 179.823 177.584 -0.306 0.000 1.186 409 A CA 1.982 53.888 52.037 -0.219 0.000 0.624 409 A CB -0.754 18.116 19.000 -0.216 0.000 0.822 409 A HN 0.373 nan 8.150 nan 0.000 0.444 410 R N -1.070 119.122 120.500 -0.513 0.000 2.139 410 R HA -0.136 4.204 4.340 -0.000 0.000 0.243 410 R C 1.704 177.806 176.300 -0.330 0.000 1.145 410 R CA 1.753 57.519 56.100 -0.557 0.000 0.976 410 R CB -0.119 29.628 30.300 -0.922 0.000 0.866 410 R HN 0.282 nan 8.270 nan 0.000 0.449 411 R N 0.215 120.567 120.500 -0.246 0.000 2.426 411 R HA 0.137 4.477 4.340 -0.000 0.000 0.263 411 R C -0.838 175.386 176.300 -0.127 0.000 0.961 411 R CA 0.224 56.229 56.100 -0.158 0.000 1.086 411 R CB 0.378 30.619 30.300 -0.097 0.000 1.186 411 R HN 0.075 nan 8.270 nan 0.000 0.537 412 T N 0.233 114.708 114.554 -0.131 0.000 2.867 412 T HA 0.409 4.759 4.350 -0.000 0.000 0.282 412 T C 0.269 174.917 174.700 -0.086 0.000 1.000 412 T CA -0.511 61.532 62.100 -0.095 0.000 1.042 412 T CB 1.672 70.488 68.868 -0.087 0.000 0.973 412 T HN 0.013 nan 8.240 nan 0.000 0.465 413 I N 3.538 124.070 120.570 -0.065 0.000 2.301 413 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 413 I C 0.219 176.310 176.117 -0.045 0.000 1.046 413 I CA -0.669 60.597 61.300 -0.056 0.000 1.282 413 I CB 0.286 38.258 38.000 -0.047 0.000 1.409 413 I HN 0.358 nan 8.210 nan 0.000 0.484 414 V N 2.464 122.350 119.914 -0.047 0.000 2.815 414 V HA 0.553 4.673 4.120 -0.000 0.000 0.314 414 V C 0.515 176.589 176.094 -0.033 0.000 1.064 414 V CA -0.817 61.461 62.300 -0.037 0.000 0.952 414 V CB 1.600 33.400 31.823 -0.038 0.000 1.020 414 V HN 0.792 nan 8.190 nan 0.000 0.439 415 N N 1.709 120.394 118.700 -0.026 0.000 2.650 415 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 415 N C 1.236 176.732 175.510 -0.024 0.000 1.155 415 N CA 2.438 55.474 53.050 -0.023 0.000 0.747 415 N CB -1.276 37.198 38.487 -0.022 0.000 1.132 415 N HN 2.177 nan 8.380 nan 0.000 0.564 416 G N -2.539 106.244 108.800 -0.028 0.000 2.176 416 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.253 416 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.253 416 G C -0.084 174.796 174.900 -0.035 0.000 0.979 416 G CA 0.443 45.526 45.100 -0.029 0.000 0.641 416 G HN 0.407 nan 8.290 nan 0.000 0.530 417 I N -0.323 120.223 120.570 -0.039 0.000 2.646 417 I HA 0.805 4.975 4.170 -0.000 0.000 0.299 417 I C -0.141 175.940 176.117 -0.059 0.000 1.036 417 I CA -1.235 60.038 61.300 -0.045 0.000 1.074 417 I CB 2.240 40.217 38.000 -0.040 0.000 1.258 417 I HN 0.217 nan 8.210 nan 0.000 0.430 418 V N 4.988 124.861 119.914 -0.068 0.000 2.777 418 V HA 0.465 4.585 4.120 -0.000 0.000 0.306 418 V C -0.811 175.223 176.094 -0.100 0.000 1.112 418 V CA -0.432 61.815 62.300 -0.088 0.000 0.917 418 V CB 2.023 33.792 31.823 -0.091 0.000 1.018 418 V HN 0.720 nan 8.190 nan 0.000 0.426 419 E N 4.101 124.225 120.200 -0.127 0.000 2.373 419 E HA 0.208 4.558 4.350 -0.000 0.000 0.263 419 E C -0.469 176.041 176.600 -0.149 0.000 1.073 419 E CA -0.207 56.107 56.400 -0.143 0.000 0.894 419 E CB 0.869 30.456 29.700 -0.188 0.000 1.008 419 E HN 0.898 nan 8.360 nan 0.000 0.420 420 D N 1.310 121.627 120.400 -0.139 0.000 2.362 420 D HA -0.077 4.563 4.640 -0.000 0.000 0.242 420 D C 0.009 176.218 176.300 -0.152 0.000 1.132 420 D CA -0.210 53.720 54.000 -0.117 0.000 0.907 420 D CB 0.514 41.257 40.800 -0.095 0.000 1.195 420 D HN 0.369 nan 8.370 nan 0.000 0.429 421 Y N 1.148 121.323 120.300 -0.208 0.000 2.610 421 Y HA 0.055 4.605 4.550 -0.000 0.000 0.332 421 Y C 0.011 175.783 175.900 -0.214 0.000 1.201 421 Y CA 0.443 58.410 58.100 -0.223 0.000 1.465 421 Y CB 0.491 38.810 38.460 -0.234 0.000 1.283 421 Y HN 0.219 nan 8.280 nan 0.000 0.563 422 R N 6.714 126.607 120.500 -1.011 0.000 2.771 422 R HA 0.418 4.758 4.340 -0.000 0.000 0.274 422 R C -2.878 172.981 176.300 -0.735 0.000 0.987 422 R CA -2.040 53.600 56.100 -0.767 0.000 0.908 422 R CB 1.869 31.618 30.300 -0.919 0.000 1.213 422 R HN 0.485 nan 8.270 nan 0.000 0.468 423 P HA 0.292 nan 4.420 nan 0.000 0.278 423 P C -2.618 174.810 177.300 0.213 0.000 1.258 423 P CA -1.872 61.316 63.100 0.146 0.000 0.811 423 P CB -0.161 31.730 31.700 0.318 0.000 1.063 424 P HA 0.021 nan 4.420 nan 0.000 0.266 424 P C -0.242 176.857 177.300 -0.336 0.000 1.195 424 P CA 0.529 63.306 63.100 -0.538 0.000 0.768 424 P CB -0.367 30.974 31.700 -0.598 0.000 0.838 425 F N -0.389 119.244 119.950 -0.529 0.000 3.034 425 F HA -0.274 4.253 4.527 -0.000 0.000 0.286 425 F C 1.373 176.994 175.800 -0.298 0.000 0.804 425 F CA 0.792 58.537 58.000 -0.425 0.000 1.161 425 F CB -3.093 35.714 39.000 -0.321 0.000 1.317 425 F HN 0.437 nan 8.300 nan 0.000 0.453 426 Y N 0.507 120.777 120.300 -0.051 0.000 2.298 426 Y HA -0.166 4.384 4.550 -0.000 0.000 0.287 426 Y C 1.868 177.781 175.900 0.021 0.000 1.164 426 Y CA 1.569 59.679 58.100 0.017 0.000 1.229 426 Y CB -0.697 37.781 38.460 0.029 0.000 0.977 426 Y HN 0.332 nan 8.280 nan 0.000 0.538 427 D N 0.069 120.070 120.400 -0.664 0.000 2.354 427 D HA 0.078 4.718 4.640 -0.000 0.000 0.209 427 D C 1.531 177.714 176.300 -0.195 0.000 1.015 427 D CA 1.005 54.754 54.000 -0.418 0.000 0.867 427 D CB -0.135 40.279 40.800 -0.644 0.000 0.933 427 D HN 0.491 nan 8.370 nan 0.000 0.520 428 V N -0.049 119.774 119.914 -0.152 0.000 3.502 428 V HA 0.368 4.488 4.120 -0.000 0.000 0.288 428 V C 0.735 176.795 176.094 -0.056 0.000 1.461 428 V CA 0.745 62.996 62.300 -0.082 0.000 1.029 428 V CB 0.640 32.426 31.823 -0.063 0.000 0.843 428 V HN 0.086 nan 8.190 nan 0.000 0.438 429 V N -3.144 116.751 119.914 -0.032 0.000 3.007 429 V HA 0.871 4.991 4.120 -0.000 0.000 0.311 429 V C -2.889 173.217 176.094 0.020 0.000 1.120 429 V CA -1.999 60.287 62.300 -0.023 0.000 0.980 429 V CB 1.646 33.434 31.823 -0.059 0.000 1.033 429 V HN 0.142 nan 8.190 nan 0.000 0.429 430 P HA 0.253 nan 4.420 nan 0.000 0.286 430 P C 0.544 177.886 177.300 0.069 0.000 1.293 430 P CA -0.025 63.102 63.100 0.046 0.000 0.770 430 P CB 0.419 32.140 31.700 0.035 0.000 1.206 431 N N -0.014 118.734 118.700 0.079 0.000 2.061 431 N HA -0.175 4.565 4.740 -0.000 0.000 0.193 431 N C -0.156 175.414 175.510 0.100 0.000 1.030 431 N CA 1.617 54.727 53.050 0.099 0.000 0.856 431 N CB -1.145 37.395 38.487 0.090 0.000 1.023 431 N HN 0.310 nan 8.380 nan 0.000 0.424 432 D N 1.045 121.493 120.400 0.079 0.000 2.412 432 D HA 0.324 4.964 4.640 -0.000 0.000 0.276 432 D C -2.497 173.844 176.300 0.067 0.000 1.196 432 D CA -1.396 52.652 54.000 0.080 0.000 0.905 432 D CB 1.179 42.022 40.800 0.072 0.000 1.081 432 D HN 0.242 nan 8.370 nan 0.000 0.502 433 P HA 0.085 nan 4.420 nan 0.000 0.271 433 P C 0.016 177.342 177.300 0.043 0.000 1.216 433 P CA -0.331 62.787 63.100 0.030 0.000 0.771 433 P CB 0.950 32.646 31.700 -0.006 0.000 0.864 434 S N 2.179 117.902 115.700 0.039 0.000 2.603 434 S HA 0.127 4.597 4.470 -0.000 0.000 0.268 434 S C 1.110 175.758 174.600 0.080 0.000 1.317 434 S CA -0.558 57.688 58.200 0.076 0.000 1.012 434 S CB 0.182 63.423 63.200 0.068 0.000 0.926 434 S HN 0.372 nan 8.310 nan 0.000 0.539 435 F N 2.487 122.431 119.950 -0.010 0.000 2.045 435 F HA -0.271 4.256 4.527 -0.000 0.000 0.297 435 F C 2.513 178.286 175.800 -0.044 0.000 1.114 435 F CA 2.634 60.620 58.000 -0.024 0.000 1.207 435 F CB -0.668 38.324 39.000 -0.013 0.000 0.964 435 F HN 0.927 nan 8.300 nan 0.000 0.486 436 E N -0.783 119.508 120.200 0.152 0.000 2.077 436 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 436 E C 1.787 178.357 176.600 -0.050 0.000 0.989 436 E CA 1.573 58.008 56.400 0.059 0.000 0.800 436 E CB -0.730 29.014 29.700 0.074 0.000 0.746 436 E HN 0.380 nan 8.360 nan 0.000 0.452 437 D N 0.573 120.942 120.400 -0.052 0.000 2.104 437 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 437 D C 1.972 178.165 176.300 -0.177 0.000 0.994 437 D CA 1.339 55.285 54.000 -0.091 0.000 0.830 437 D CB -0.137 40.625 40.800 -0.064 0.000 0.959 437 D HN 0.240 nan 8.370 nan 0.000 0.452 438 M N 0.501 119.958 119.600 -0.237 0.000 2.156 438 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 438 M C 2.096 178.157 176.300 -0.399 0.000 1.067 438 M CA 0.903 55.981 55.300 -0.370 0.000 1.131 438 M CB -0.908 31.458 32.600 -0.390 0.000 1.368 438 M HN -0.025 nan 8.290 nan 0.000 0.416 439 K N 0.753 120.903 120.400 -0.416 0.000 2.044 439 K HA -0.247 4.073 4.320 -0.000 0.000 0.210 439 K C 2.139 178.604 176.600 -0.225 0.000 1.049 439 K CA 1.875 57.949 56.287 -0.355 0.000 0.927 439 K CB -0.094 32.241 32.500 -0.275 0.000 0.713 439 K HN 0.230 nan 8.250 nan 0.000 0.443 440 K N 0.229 120.524 120.400 -0.175 0.000 2.026 440 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 440 K C 1.905 178.418 176.600 -0.145 0.000 1.048 440 K CA 1.516 57.727 56.287 -0.128 0.000 0.929 440 K CB 0.006 32.449 32.500 -0.096 0.000 0.713 440 K HN 0.011 nan 8.250 nan 0.000 0.439 441 V N 0.591 120.387 119.914 -0.197 0.000 2.323 441 V HA -0.178 3.942 4.120 -0.000 0.000 0.244 441 V C 2.261 178.227 176.094 -0.213 0.000 1.041 441 V CA 1.436 63.610 62.300 -0.209 0.000 1.025 441 V CB 0.148 31.792 31.823 -0.299 0.000 0.656 441 V HN 0.192 nan 8.190 nan 0.000 0.451 442 V N -1.550 118.188 119.914 -0.293 0.000 2.535 442 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 442 V C 2.208 178.203 176.094 -0.165 0.000 1.045 442 V CA 1.760 63.919 62.300 -0.235 0.000 1.058 442 V CB -0.041 31.582 31.823 -0.333 0.000 0.689 442 V HN 0.613 nan 8.190 nan 0.000 0.461 443 C N -1.446 117.745 119.300 -0.182 0.000 2.587 443 C HA 0.129 4.589 4.460 -0.000 0.000 0.287 443 C C 2.635 177.571 174.990 -0.091 0.000 1.374 443 C CA 0.140 59.076 59.018 -0.137 0.000 1.770 443 C CB -0.129 27.520 27.740 -0.151 0.000 2.137 443 C HN 0.338 nan 8.230 nan 0.000 0.550 444 V N 1.806 121.666 119.914 -0.091 0.000 2.270 444 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 444 V C 1.776 177.839 176.094 -0.053 0.000 1.043 444 V CA 2.260 64.522 62.300 -0.063 0.000 1.014 444 V CB -0.637 31.151 31.823 -0.059 0.000 0.645 444 V HN 0.469 nan 8.190 nan 0.000 0.447 445 D N -1.019 119.344 120.400 -0.062 0.000 2.355 445 D HA 0.020 4.660 4.640 -0.000 0.000 0.218 445 D C 1.328 177.609 176.300 -0.032 0.000 1.004 445 D CA 0.261 54.233 54.000 -0.047 0.000 0.880 445 D CB -0.179 40.588 40.800 -0.055 0.000 0.911 445 D HN 0.412 nan 8.370 nan 0.000 0.528 446 Q N 0.342 120.122 119.800 -0.034 0.000 2.453 446 Q HA -0.234 4.106 4.340 -0.000 0.000 0.294 446 Q C -0.663 175.348 176.000 0.019 0.000 1.295 446 Q CA 0.501 56.302 55.803 -0.003 0.000 0.853 446 Q CB -1.431 27.312 28.738 0.008 0.000 1.193 446 Q HN 0.378 nan 8.270 nan 0.000 0.461 447 Q N 0.016 119.823 119.800 0.012 0.000 2.259 447 Q HA 0.544 4.884 4.340 -0.000 0.000 0.246 447 Q C -0.012 176.036 176.000 0.081 0.000 0.920 447 Q CA 0.521 56.343 55.803 0.032 0.000 0.895 447 Q CB 1.323 30.081 28.738 0.032 0.000 1.220 447 Q HN 0.456 nan 8.270 nan 0.000 0.439 448 T N -1.156 113.345 114.554 -0.088 0.000 2.896 448 T HA 0.534 4.884 4.350 -0.000 0.000 0.297 448 T C -2.722 171.571 174.700 -0.679 0.000 1.108 448 T CA -2.197 59.634 62.100 -0.449 0.000 1.004 448 T CB 1.336 69.926 68.868 -0.463 0.000 1.159 448 T HN 0.247 nan 8.240 nan 0.000 0.499 449 P HA 0.204 nan 4.420 nan 0.000 0.264 449 P C -0.062 176.978 177.300 -0.433 0.000 1.193 449 P CA -0.002 62.415 63.100 -1.139 0.000 0.763 449 P CB -0.090 30.454 31.700 -1.928 0.000 0.810 450 T N 4.568 118.996 114.554 -0.211 0.000 2.871 450 T HA 0.096 4.446 4.350 -0.000 0.000 0.296 450 T C 0.726 175.573 174.700 0.244 0.000 0.998 450 T CA 0.277 62.395 62.100 0.031 0.000 1.162 450 T CB -0.191 68.696 68.868 0.032 0.000 0.947 450 T HN 0.225 nan 8.240 nan 0.000 0.536 451 I N 6.218 126.909 120.570 0.201 0.000 2.297 451 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 451 I C -1.841 174.354 176.117 0.131 0.000 1.033 451 I CA -2.335 59.099 61.300 0.224 0.000 1.253 451 I CB 1.009 39.116 38.000 0.178 0.000 1.396 451 I HN 0.371 nan 8.210 nan 0.000 0.476 452 P HA 0.074 nan 4.420 nan 0.000 0.262 452 P C 0.479 177.797 177.300 0.030 0.000 1.199 452 P CA -0.069 63.062 63.100 0.051 0.000 0.763 452 P CB 0.305 32.008 31.700 0.004 0.000 0.790 453 N N 2.657 121.375 118.700 0.030 0.000 2.405 453 N HA -0.195 4.545 4.740 -0.000 0.000 0.189 453 N C 1.402 176.916 175.510 0.007 0.000 1.021 453 N CA 0.824 53.886 53.050 0.019 0.000 0.891 453 N CB -0.107 38.391 38.487 0.019 0.000 0.955 453 N HN 0.465 nan 8.380 nan 0.000 0.443 454 R N 0.348 120.847 120.500 -0.001 0.000 2.393 454 R HA 0.094 4.434 4.340 -0.000 0.000 0.244 454 R C 0.935 177.225 176.300 -0.017 0.000 0.920 454 R CA -0.067 56.027 56.100 -0.010 0.000 1.076 454 R CB -0.239 30.053 30.300 -0.014 0.000 1.119 454 R HN 0.026 nan 8.270 nan 0.000 0.524 455 L N 1.008 122.221 121.223 -0.017 0.000 2.291 455 L HA 0.124 4.464 4.340 -0.000 0.000 0.214 455 L C 2.431 179.292 176.870 -0.016 0.000 1.120 455 L CA 1.676 56.502 54.840 -0.023 0.000 0.799 455 L CB -0.392 41.650 42.059 -0.027 0.000 0.925 455 L HN 0.284 nan 8.230 nan 0.000 0.446 456 A N -0.935 121.880 122.820 -0.008 0.000 2.066 456 A HA 0.058 4.378 4.320 -0.000 0.000 0.218 456 A C 2.378 179.959 177.584 -0.005 0.000 1.157 456 A CA 1.247 53.281 52.037 -0.005 0.000 0.670 456 A CB -0.506 18.494 19.000 0.001 0.000 0.804 456 A HN 0.330 nan 8.150 nan 0.000 0.453 457 A N -0.876 121.940 122.820 -0.007 0.000 2.072 457 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 457 A C 1.004 178.583 177.584 -0.008 0.000 1.156 457 A CA 0.516 52.550 52.037 -0.006 0.000 0.701 457 A CB -0.135 18.861 19.000 -0.006 0.000 0.816 457 A HN 0.435 nan 8.150 nan 0.000 0.458 458 D N 0.827 121.220 120.400 -0.011 0.000 2.352 458 D HA 0.132 4.772 4.640 -0.000 0.000 0.245 458 D C -1.550 174.745 176.300 -0.009 0.000 1.224 458 D CA -1.623 52.371 54.000 -0.012 0.000 0.879 458 D CB 1.163 41.953 40.800 -0.017 0.000 1.057 458 D HN 0.120 nan 8.370 nan 0.000 0.491 459 P HA -0.159 nan 4.420 nan 0.000 0.220 459 P C 1.481 178.780 177.300 -0.003 0.000 1.144 459 P CA 0.613 63.711 63.100 -0.003 0.000 0.800 459 P CB 0.440 32.140 31.700 -0.000 0.000 0.772 460 V N -0.102 119.810 119.914 -0.003 0.000 2.256 460 V HA -0.111 4.009 4.120 -0.000 0.000 0.240 460 V C 2.481 178.568 176.094 -0.012 0.000 1.036 460 V CA 1.338 63.636 62.300 -0.003 0.000 1.008 460 V CB -1.275 30.549 31.823 0.002 0.000 0.648 460 V HN -0.026 nan 8.190 nan 0.000 0.453 461 L N 0.284 121.495 121.223 -0.019 0.000 2.645 461 L HA 0.083 4.423 4.340 -0.000 0.000 0.235 461 L C 2.295 179.148 176.870 -0.028 0.000 1.150 461 L CA 0.195 55.018 54.840 -0.030 0.000 0.911 461 L CB -0.163 41.873 42.059 -0.039 0.000 1.077 461 L HN 0.241 nan 8.230 nan 0.000 0.438 462 S N 0.069 115.757 115.700 -0.020 0.000 2.368 462 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 462 S C 2.021 176.606 174.600 -0.024 0.000 1.030 462 S CA 1.515 59.705 58.200 -0.018 0.000 0.999 462 S CB -0.149 63.044 63.200 -0.011 0.000 0.844 462 S HN 0.641 nan 8.310 nan 0.000 0.459 463 G N 1.438 110.223 108.800 -0.024 0.000 2.421 463 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.217 463 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.217 463 G C 1.255 176.128 174.900 -0.044 0.000 1.143 463 G CA 0.262 45.345 45.100 -0.029 0.000 0.784 463 G HN 0.336 nan 8.290 nan 0.000 0.541 464 L N 1.241 122.437 121.223 -0.044 0.000 2.042 464 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 464 L C 3.296 180.109 176.870 -0.095 0.000 1.076 464 L CA 1.909 56.712 54.840 -0.061 0.000 0.749 464 L CB -1.444 40.581 42.059 -0.058 0.000 0.893 464 L HN 0.341 nan 8.230 nan 0.000 0.432 465 A N -0.609 122.165 122.820 -0.076 0.000 1.908 465 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 465 A C 2.266 179.781 177.584 -0.116 0.000 1.181 465 A CA 1.873 53.862 52.037 -0.080 0.000 0.627 465 A CB -0.494 18.485 19.000 -0.036 0.000 0.818 465 A HN 0.416 nan 8.150 nan 0.000 0.445 466 Q N -0.672 119.072 119.800 -0.092 0.000 2.119 466 Q HA -0.016 4.324 4.340 -0.000 0.000 0.201 466 Q C 1.984 177.887 176.000 -0.161 0.000 0.972 466 Q CA 1.917 57.662 55.803 -0.097 0.000 0.847 466 Q CB -0.388 28.319 28.738 -0.051 0.000 0.903 466 Q HN 0.668 nan 8.270 nan 0.000 0.433 467 M N -1.056 118.450 119.600 -0.157 0.000 2.175 467 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 467 M C 2.058 178.154 176.300 -0.340 0.000 1.063 467 M CA 1.301 56.489 55.300 -0.186 0.000 1.119 467 M CB -0.103 32.437 32.600 -0.099 0.000 1.377 467 M HN 0.316 nan 8.290 nan 0.000 0.415 468 M N -0.686 118.655 119.600 -0.431 0.000 2.073 468 M HA -0.280 4.200 4.480 -0.000 0.000 0.258 468 M C 2.191 177.823 176.300 -1.114 0.000 1.070 468 M CA 1.856 56.625 55.300 -0.885 0.000 1.103 468 M CB -0.437 31.703 32.600 -0.767 0.000 1.321 468 M HN 0.182 nan 8.290 nan 0.000 0.405 469 R N 0.077 120.224 120.500 -0.587 0.000 2.096 469 R HA -0.172 4.168 4.340 -0.000 0.000 0.240 469 R C 1.728 177.650 176.300 -0.630 0.000 1.139 469 R CA 1.604 57.473 56.100 -0.384 0.000 0.952 469 R CB -0.522 29.668 30.300 -0.183 0.000 0.854 469 R HN 0.550 nan 8.270 nan 0.000 0.436 470 E N -0.446 119.360 120.200 -0.657 0.000 2.511 470 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 470 E C 1.450 177.724 176.600 -0.543 0.000 1.066 470 E CA 0.157 56.044 56.400 -0.856 0.000 0.871 470 E CB 0.127 29.604 29.700 -0.372 0.000 0.863 470 E HN 0.340 nan 8.360 nan 0.000 0.520 471 C N -0.105 118.902 119.300 -0.488 0.000 2.634 471 C HA 0.040 4.500 4.460 -0.000 0.000 0.268 471 C C 1.101 176.071 174.990 -0.033 0.000 1.322 471 C CA -0.367 58.485 59.018 -0.277 0.000 1.737 471 C CB -0.554 26.940 27.740 -0.411 0.000 1.976 471 C HN 0.584 nan 8.230 nan 0.000 0.547 472 W N -0.695 120.485 121.300 -0.200 0.000 2.991 472 W HA 0.380 5.040 4.660 -0.000 0.000 0.391 472 W C -0.050 176.587 176.519 0.198 0.000 1.054 472 W CA -1.280 56.023 57.345 -0.070 0.000 1.856 472 W CB -1.223 28.048 29.460 -0.316 0.000 1.132 472 W HN 0.221 nan 8.180 nan 0.000 0.601 473 Y N 2.613 123.100 120.300 0.312 0.000 2.620 473 Y HA 0.032 4.582 4.550 -0.000 0.000 0.330 473 Y C -0.828 175.194 175.900 0.204 0.000 1.186 473 Y CA -1.966 56.252 58.100 0.196 0.000 1.467 473 Y CB -0.391 38.117 38.460 0.080 0.000 1.262 473 Y HN -0.151 nan 8.280 nan 0.000 0.550 474 P HA -0.154 nan 4.420 nan 0.000 0.216 474 P C 0.107 177.438 177.300 0.051 0.000 1.150 474 P CA 1.355 64.548 63.100 0.155 0.000 0.837 474 P CB 0.279 32.036 31.700 0.095 0.000 0.786 475 N N -0.091 118.618 118.700 0.016 0.000 2.401 475 N HA 0.061 4.801 4.740 -0.000 0.000 0.255 475 N C -1.693 173.721 175.510 -0.160 0.000 1.110 475 N CA -1.449 51.548 53.050 -0.088 0.000 0.949 475 N CB 0.632 39.048 38.487 -0.120 0.000 1.110 475 N HN -0.010 nan 8.380 nan 0.000 0.490 476 P HA -0.142 nan 4.420 nan 0.000 0.216 476 P C 1.036 177.664 177.300 -1.120 0.000 1.150 476 P CA 1.357 64.178 63.100 -0.465 0.000 0.843 476 P CB 0.239 31.735 31.700 -0.339 0.000 0.787 477 S N -1.119 113.882 115.700 -1.164 0.000 2.515 477 S HA 0.084 4.554 4.470 -0.000 0.000 0.231 477 S C 1.903 176.238 174.600 -0.441 0.000 0.987 477 S CA 0.716 58.226 58.200 -1.149 0.000 0.936 477 S CB -0.948 61.834 63.200 -0.697 0.000 0.766 477 S HN 0.118 nan 8.310 nan 0.000 0.528 478 A N 1.359 124.012 122.820 -0.279 0.000 2.169 478 A HA 0.222 4.542 4.320 -0.000 0.000 0.212 478 A C 1.207 178.887 177.584 0.161 0.000 1.153 478 A CA -0.172 51.827 52.037 -0.063 0.000 0.756 478 A CB -0.162 18.760 19.000 -0.130 0.000 0.813 478 A HN 0.458 nan 8.150 nan 0.000 0.471 479 R N -0.483 120.056 120.500 0.064 0.000 2.615 479 R HA 0.464 4.804 4.340 -0.000 0.000 0.270 479 R C -0.426 175.951 176.300 0.129 0.000 1.081 479 R CA -0.508 55.672 56.100 0.133 0.000 1.154 479 R CB 0.478 30.847 30.300 0.116 0.000 1.063 479 R HN 0.306 nan 8.270 nan 0.000 0.519 480 L N 1.348 122.619 121.223 0.080 0.000 2.467 480 L HA 0.072 4.412 4.340 -0.000 0.000 0.270 480 L C 1.090 178.014 176.870 0.090 0.000 1.205 480 L CA 0.007 54.883 54.840 0.060 0.000 0.828 480 L CB 0.504 42.553 42.059 -0.017 0.000 1.101 480 L HN 0.776 nan 8.230 nan 0.000 0.479 481 T N -0.995 113.608 114.554 0.081 0.000 2.849 481 T HA 0.366 4.716 4.350 -0.000 0.000 0.284 481 T C 1.055 175.721 174.700 -0.057 0.000 1.004 481 T CA -0.233 61.912 62.100 0.075 0.000 1.021 481 T CB 1.546 70.466 68.868 0.087 0.000 1.013 481 T HN 0.639 nan 8.240 nan 0.000 0.527 482 A N 0.744 123.492 122.820 -0.119 0.000 1.933 482 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 482 A C 2.130 179.591 177.584 -0.205 0.000 1.175 482 A CA 1.382 53.233 52.037 -0.309 0.000 0.628 482 A CB -1.003 17.711 19.000 -0.477 0.000 0.814 482 A HN 0.798 nan 8.150 nan 0.000 0.444 483 L N -0.377 120.788 121.223 -0.097 0.000 2.017 483 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 483 L C 2.357 179.197 176.870 -0.050 0.000 1.073 483 L CA 2.353 57.160 54.840 -0.055 0.000 0.745 483 L CB -0.714 41.338 42.059 -0.012 0.000 0.894 483 L HN 0.365 nan 8.230 nan 0.000 0.432 484 R N -0.471 120.005 120.500 -0.040 0.000 2.096 484 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 484 R C 2.189 178.458 176.300 -0.052 0.000 1.127 484 R CA 1.671 57.754 56.100 -0.028 0.000 0.968 484 R CB -0.441 29.856 30.300 -0.005 0.000 0.861 484 R HN 0.498 nan 8.270 nan 0.000 0.440 485 I N 0.279 120.789 120.570 -0.101 0.000 2.163 485 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 485 I C 2.404 178.470 176.117 -0.086 0.000 1.081 485 I CA 1.353 62.581 61.300 -0.120 0.000 1.353 485 I CB -0.389 37.458 38.000 -0.254 0.000 1.054 485 I HN 0.209 nan 8.210 nan 0.000 0.407 486 K N 1.589 121.925 120.400 -0.106 0.000 2.032 486 K HA -0.292 4.028 4.320 -0.000 0.000 0.218 486 K C 2.151 178.738 176.600 -0.021 0.000 1.054 486 K CA 2.070 58.326 56.287 -0.052 0.000 0.941 486 K CB -0.090 32.381 32.500 -0.049 0.000 0.720 486 K HN 0.194 nan 8.250 nan 0.000 0.449 487 K N -0.381 120.007 120.400 -0.021 0.000 2.032 487 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 487 K C 2.255 178.853 176.600 -0.004 0.000 1.048 487 K CA 2.123 58.406 56.287 -0.006 0.000 0.927 487 K CB -0.262 32.236 32.500 -0.003 0.000 0.712 487 K HN 0.276 nan 8.250 nan 0.000 0.441 488 T N 2.068 116.616 114.554 -0.010 0.000 2.614 488 T HA -0.129 4.221 4.350 -0.000 0.000 0.263 488 T C 1.826 176.524 174.700 -0.002 0.000 1.055 488 T CA 1.069 63.165 62.100 -0.007 0.000 1.162 488 T CB -0.345 68.514 68.868 -0.014 0.000 0.863 488 T HN 0.123 nan 8.240 nan 0.000 0.414 489 L N 0.926 122.149 121.223 -0.001 0.000 2.197 489 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 489 L C 2.886 179.761 176.870 0.009 0.000 1.095 489 L CA 1.461 56.306 54.840 0.008 0.000 0.764 489 L CB -0.495 41.579 42.059 0.024 0.000 0.897 489 L HN 0.438 nan 8.230 nan 0.000 0.436 490 Q N -0.581 119.224 119.800 0.008 0.000 2.096 490 Q HA -0.173 4.167 4.340 -0.000 0.000 0.197 490 Q C 2.097 178.105 176.000 0.013 0.000 0.964 490 Q CA 0.895 56.706 55.803 0.012 0.000 0.838 490 Q CB 0.055 28.801 28.738 0.013 0.000 0.906 490 Q HN 0.417 nan 8.270 nan 0.000 0.444 491 K N 0.626 121.032 120.400 0.010 0.000 2.360 491 K HA -0.126 4.193 4.320 -0.000 0.000 0.201 491 K C 1.894 178.500 176.600 0.011 0.000 1.046 491 K CA 0.747 57.040 56.287 0.010 0.000 0.940 491 K CB -0.077 32.427 32.500 0.007 0.000 0.748 491 K HN 0.294 nan 8.250 nan 0.000 0.465 492 I N 0.895 121.472 120.570 0.010 0.000 2.252 492 I HA -0.195 3.974 4.170 -0.000 0.000 0.245 492 I C 1.512 177.641 176.117 0.021 0.000 1.102 492 I CA 0.386 61.693 61.300 0.011 0.000 1.385 492 I CB -0.555 37.449 38.000 0.006 0.000 1.064 492 I HN 0.083 nan 8.210 nan 0.000 0.414 493 S N 0.000 115.716 115.700 0.027 0.000 2.498 493 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 493 S CA 0.000 58.227 58.200 0.045 0.000 1.107 493 S CB 0.000 63.232 63.200 0.053 0.000 0.593 493 S HN 0.000 nan 8.310 nan 0.000 0.517