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 2vst_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGXXXXKSP FVIYDMNSLM DATA SEQUENCE MGEDKXXXXH ITXXXXXXKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTXXXXXXH PLLQEIYK 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.596 176.600 -0.006 0.000 1.382 207 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 207 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 208 S N -0.383 115.312 115.700 -0.009 0.000 2.447 208 S HA -0.084 4.388 4.470 0.003 0.000 0.233 208 S C 1.723 176.320 174.600 -0.007 0.000 1.006 208 S CA 0.917 59.110 58.200 -0.012 0.000 0.957 208 S CB -0.142 63.048 63.200 -0.016 0.000 0.773 208 S HN 0.523 nan 8.310 nan 0.000 0.507 209 A N 3.603 126.421 122.820 -0.004 0.000 1.845 209 A HA -0.150 4.172 4.320 0.003 0.000 0.215 209 A C 1.979 179.566 177.584 0.005 0.000 1.195 209 A CA 1.608 53.645 52.037 0.000 0.000 0.616 209 A CB -0.984 18.017 19.000 0.001 0.000 0.832 209 A HN 0.711 nan 8.150 nan 0.000 0.443 210 D N -0.179 120.223 120.400 0.004 0.000 2.371 210 D HA -0.004 4.638 4.640 0.003 0.000 0.234 210 D C 1.342 177.649 176.300 0.011 0.000 1.049 210 D CA 0.401 54.405 54.000 0.006 0.000 0.907 210 D CB -0.150 40.651 40.800 0.002 0.000 0.891 210 D HN 0.506 nan 8.370 nan 0.000 0.531 211 L N -0.547 120.682 121.223 0.011 0.000 2.425 211 L HA 0.158 4.499 4.340 0.003 0.000 0.215 211 L C 2.476 179.360 176.870 0.023 0.000 1.065 211 L CA -0.221 54.628 54.840 0.015 0.000 0.842 211 L CB 0.067 42.127 42.059 0.002 0.000 1.033 211 L HN -0.153 nan 8.230 nan 0.000 0.474 212 R N 0.437 120.947 120.500 0.017 0.000 2.189 212 R HA 0.054 4.396 4.340 0.003 0.000 0.218 212 R C 2.055 178.380 176.300 0.042 0.000 1.074 212 R CA 1.077 57.189 56.100 0.020 0.000 0.991 212 R CB -0.394 29.911 30.300 0.008 0.000 0.883 212 R HN 0.273 nan 8.270 nan 0.000 0.457 213 A N 1.069 123.915 122.820 0.043 0.000 1.874 213 A HA -0.097 4.225 4.320 0.003 0.000 0.214 213 A C 2.114 179.756 177.584 0.097 0.000 1.189 213 A CA 0.690 52.764 52.037 0.061 0.000 0.615 213 A CB -0.457 18.564 19.000 0.035 0.000 0.830 213 A HN 0.195 nan 8.150 nan 0.000 0.443 214 L N 0.104 121.373 121.223 0.077 0.000 2.042 214 L HA -0.111 4.231 4.340 0.003 0.000 0.210 214 L C 2.608 179.576 176.870 0.164 0.000 1.076 214 L CA 2.241 57.145 54.840 0.106 0.000 0.749 214 L CB -0.896 41.205 42.059 0.071 0.000 0.893 214 L HN 0.361 nan 8.230 nan 0.000 0.432 215 A N -0.436 122.459 122.820 0.124 0.000 1.858 215 A HA -0.273 4.049 4.320 0.003 0.000 0.216 215 A C 2.373 180.060 177.584 0.172 0.000 1.190 215 A CA 2.081 54.195 52.037 0.127 0.000 0.617 215 A CB -0.735 18.305 19.000 0.067 0.000 0.827 215 A HN 0.434 nan 8.150 nan 0.000 0.443 216 K N -0.406 120.088 120.400 0.156 0.000 2.063 216 K HA -0.234 4.088 4.320 0.003 0.000 0.208 216 K C 1.886 178.631 176.600 0.241 0.000 1.048 216 K CA 2.332 58.735 56.287 0.193 0.000 0.928 216 K CB -0.694 31.891 32.500 0.142 0.000 0.713 216 K HN 0.689 nan 8.250 nan 0.000 0.442 217 H N -0.150 118.999 119.070 0.132 0.000 2.290 217 H HA -0.051 4.507 4.556 0.003 0.000 0.298 217 H C 1.760 177.182 175.328 0.157 0.000 1.087 217 H CA 2.454 58.572 56.048 0.117 0.000 1.291 217 H CB -0.216 29.592 29.762 0.077 0.000 1.369 217 H HN 0.184 nan 8.280 nan 0.000 0.492 218 L N -0.946 120.397 121.223 0.201 0.000 2.046 218 L HA -0.187 4.155 4.340 0.003 0.000 0.208 218 L C 2.276 179.332 176.870 0.309 0.000 1.077 218 L CA 1.400 56.378 54.840 0.230 0.000 0.747 218 L CB -0.597 41.641 42.059 0.298 0.000 0.896 218 L HN 0.344 nan 8.230 nan 0.000 0.432 219 Y N 1.219 121.604 120.300 0.141 0.000 2.145 219 Y HA -0.287 4.265 4.550 0.003 0.000 0.286 219 Y C 2.354 178.354 175.900 0.167 0.000 1.145 219 Y CA 1.646 59.825 58.100 0.132 0.000 1.148 219 Y CB -0.310 38.193 38.460 0.072 0.000 0.981 219 Y HN 0.224 nan 8.280 nan 0.000 0.507 220 D N -0.835 119.602 120.400 0.062 0.000 2.104 220 D HA -0.222 4.420 4.640 0.003 0.000 0.194 220 D C 2.418 178.669 176.300 -0.081 0.000 0.994 220 D CA 1.792 55.756 54.000 -0.061 0.000 0.830 220 D CB -0.667 40.130 40.800 -0.005 0.000 0.959 220 D HN 0.377 nan 8.370 nan 0.000 0.452 221 S N -0.712 114.961 115.700 -0.045 0.000 2.399 221 S HA -0.213 4.259 4.470 0.003 0.000 0.231 221 S C 2.030 176.723 174.600 0.154 0.000 1.022 221 S CA 0.775 58.986 58.200 0.018 0.000 0.983 221 S CB -0.415 62.767 63.200 -0.030 0.000 0.803 221 S HN 0.360 nan 8.310 nan 0.000 0.480 222 Y N 1.445 121.784 120.300 0.065 0.000 2.181 222 Y HA -0.055 4.497 4.550 0.004 0.000 0.288 222 Y C 1.955 177.796 175.900 -0.097 0.000 1.146 222 Y CA 1.669 59.719 58.100 -0.083 0.000 1.164 222 Y CB -0.249 38.167 38.460 -0.074 0.000 0.982 222 Y HN 0.241 nan 8.280 nan 0.000 0.515 223 I N 1.166 121.670 120.570 -0.109 0.000 2.286 223 I HA -0.266 3.906 4.170 0.003 0.000 0.248 223 I C 2.394 178.400 176.117 -0.185 0.000 1.115 223 I CA 1.568 62.749 61.300 -0.199 0.000 1.392 223 I CB -1.141 36.703 38.000 -0.260 0.000 1.065 223 I HN 0.337 nan 8.210 nan 0.000 0.418 224 K N 0.653 120.953 120.400 -0.166 0.000 2.103 224 K HA -0.087 4.235 4.320 0.003 0.000 0.204 224 K C 2.058 178.519 176.600 -0.231 0.000 1.052 224 K CA 1.336 57.530 56.287 -0.156 0.000 0.945 224 K CB 0.215 32.646 32.500 -0.115 0.000 0.722 224 K HN 0.132 nan 8.250 nan 0.000 0.443 225 S N -0.011 115.469 115.700 -0.367 0.000 2.461 225 S HA 0.069 4.541 4.470 0.003 0.000 0.228 225 S C -0.165 173.920 174.600 -0.859 0.000 1.005 225 S CA 0.405 58.225 58.200 -0.633 0.000 0.942 225 S CB 0.019 62.726 63.200 -0.823 0.000 0.776 225 S HN 0.133 nan 8.310 nan 0.000 0.514 226 F N 0.926 120.681 119.950 -0.325 0.000 2.427 226 F HA 0.425 4.954 4.527 0.003 0.000 0.348 226 F C -1.961 173.687 175.800 -0.253 0.000 1.125 226 F CA -2.573 55.223 58.000 -0.341 0.000 0.989 226 F CB 1.126 39.779 39.000 -0.578 0.000 1.165 226 F HN -0.134 nan 8.300 nan 0.000 0.442 227 P HA -0.141 nan 4.420 nan 0.000 0.212 227 P C 0.147 177.450 177.300 0.005 0.000 1.180 227 P CA 0.824 63.919 63.100 -0.008 0.000 0.906 227 P CB 0.315 32.019 31.700 0.006 0.000 0.782 228 L N 1.319 122.554 121.223 0.020 0.000 2.334 228 L HA 0.219 4.561 4.340 0.003 0.000 0.286 228 L C 0.275 177.150 176.870 0.008 0.000 1.108 228 L CA -0.259 54.595 54.840 0.023 0.000 0.875 228 L CB -0.935 41.145 42.059 0.035 0.000 1.246 228 L HN 0.006 nan 8.230 nan 0.000 0.439 229 T N 0.258 114.826 114.554 0.024 0.000 2.849 229 T HA 0.190 4.542 4.350 0.003 0.000 0.284 229 T C 1.141 175.898 174.700 0.096 0.000 1.004 229 T CA -0.304 61.831 62.100 0.058 0.000 1.021 229 T CB 0.990 69.922 68.868 0.106 0.000 1.013 229 T HN 0.640 nan 8.240 nan 0.000 0.527 230 K N 0.774 121.261 120.400 0.146 0.000 2.032 230 K HA -0.111 4.211 4.320 0.003 0.000 0.209 230 K C 2.487 179.153 176.600 0.111 0.000 1.048 230 K CA 1.346 57.710 56.287 0.128 0.000 0.927 230 K CB -0.913 31.675 32.500 0.147 0.000 0.712 230 K HN 0.750 nan 8.250 nan 0.000 0.441 231 A N 1.398 124.294 122.820 0.127 0.000 1.917 231 A HA -0.233 4.089 4.320 0.003 0.000 0.219 231 A C 1.964 179.598 177.584 0.084 0.000 1.182 231 A CA 1.950 54.050 52.037 0.104 0.000 0.633 231 A CB -0.421 18.653 19.000 0.123 0.000 0.819 231 A HN 0.349 nan 8.150 nan 0.000 0.448 232 K N -0.770 119.680 120.400 0.084 0.000 2.031 232 K HA 0.041 4.363 4.320 0.003 0.000 0.205 232 K C 2.357 178.999 176.600 0.070 0.000 1.049 232 K CA 0.953 57.281 56.287 0.069 0.000 0.939 232 K CB -0.304 32.233 32.500 0.062 0.000 0.717 232 K HN 0.424 nan 8.250 nan 0.000 0.438 233 A N 1.670 124.537 122.820 0.078 0.000 1.978 233 A HA -0.167 4.155 4.320 0.003 0.000 0.220 233 A C 2.009 179.645 177.584 0.086 0.000 1.170 233 A CA 1.292 53.381 52.037 0.087 0.000 0.636 233 A CB -0.281 18.774 19.000 0.092 0.000 0.810 233 A HN 0.118 nan 8.150 nan 0.000 0.448 234 R N -0.475 120.071 120.500 0.076 0.000 2.073 234 R HA 0.011 4.353 4.340 0.003 0.000 0.229 234 R C 2.423 178.753 176.300 0.049 0.000 1.120 234 R CA 1.351 57.489 56.100 0.064 0.000 0.967 234 R CB -1.270 29.065 30.300 0.059 0.000 0.862 234 R HN 0.511 nan 8.270 nan 0.000 0.436 235 A N 1.342 124.190 122.820 0.047 0.000 1.978 235 A HA -0.115 4.207 4.320 0.003 0.000 0.220 235 A C 2.045 179.646 177.584 0.029 0.000 1.170 235 A CA 1.149 53.207 52.037 0.035 0.000 0.636 235 A CB -0.313 18.710 19.000 0.038 0.000 0.810 235 A HN 0.085 nan 8.150 nan 0.000 0.448 236 I N -0.531 120.063 120.570 0.040 0.000 2.480 236 I HA -0.070 4.102 4.170 0.003 0.000 0.251 236 I C 2.074 178.196 176.117 0.009 0.000 1.124 236 I CA 0.870 62.190 61.300 0.034 0.000 1.444 236 I CB -1.203 36.834 38.000 0.063 0.000 1.098 236 I HN 0.264 nan 8.210 nan 0.000 0.428 237 L N 0.619 121.858 121.223 0.027 0.000 2.551 237 L HA -0.058 4.284 4.340 0.003 0.000 0.228 237 L C 0.689 177.541 176.870 -0.030 0.000 1.153 237 L CA 0.834 55.674 54.840 -0.000 0.000 0.851 237 L CB -0.631 41.469 42.059 0.069 0.000 0.959 237 L HN 0.360 nan 8.230 nan 0.000 0.451 238 T N -2.852 111.692 114.554 -0.017 0.000 3.734 238 T HA 0.517 4.869 4.350 0.003 0.000 0.238 238 T C 0.517 175.206 174.700 -0.019 0.000 1.205 238 T CA -0.102 61.986 62.100 -0.020 0.000 1.606 238 T CB 0.475 69.341 68.868 -0.003 0.000 0.832 238 T HN 0.289 nan 8.240 nan 0.000 0.655 245 S N 2.293 118.007 115.700 0.024 0.000 2.561 245 S HA 0.172 4.644 4.470 0.003 0.000 0.294 245 S C -1.895 172.737 174.600 0.054 0.000 1.294 245 S CA -0.346 57.864 58.200 0.016 0.000 1.055 245 S CB 0.230 63.424 63.200 -0.011 0.000 0.819 245 S HN 0.337 nan 8.310 nan 0.000 0.503 246 P HA 0.237 nan 4.420 nan 0.000 0.274 246 P C -0.827 176.576 177.300 0.171 0.000 1.246 246 P CA -0.501 62.683 63.100 0.141 0.000 0.795 246 P CB 0.300 32.100 31.700 0.168 0.000 1.006 247 F N 1.530 121.532 119.950 0.088 0.000 2.467 247 F HA 0.221 4.750 4.527 0.003 0.000 0.362 247 F C -0.285 175.594 175.800 0.132 0.000 1.090 247 F CA -0.006 58.044 58.000 0.083 0.000 1.202 247 F CB 0.399 39.431 39.000 0.053 0.000 1.113 247 F HN -0.076 nan 8.300 nan 0.000 0.541 248 V N 7.337 127.100 119.914 -0.252 0.000 2.439 248 V HA 0.284 4.406 4.120 0.003 0.000 0.282 248 V C 0.040 176.108 176.094 -0.043 0.000 1.039 248 V CA -0.763 61.549 62.300 0.020 0.000 0.913 248 V CB 1.292 33.166 31.823 0.085 0.000 0.983 248 V HN 0.394 nan 8.190 nan 0.000 0.460 249 I N 6.534 127.118 120.570 0.024 0.000 2.354 249 I HA 0.298 4.469 4.170 0.003 0.000 0.286 249 I C 0.126 176.071 176.117 -0.287 0.000 1.007 249 I CA -0.202 60.951 61.300 -0.245 0.000 1.167 249 I CB 0.747 38.589 38.000 -0.263 0.000 1.320 249 I HN 0.878 nan 8.210 nan 0.000 0.458 250 Y N 3.086 123.212 120.300 -0.289 0.000 2.423 250 Y HA 0.382 4.934 4.550 0.003 0.000 0.257 250 Y C -0.076 175.726 175.900 -0.162 0.000 1.087 250 Y CA -0.737 57.264 58.100 -0.164 0.000 1.258 250 Y CB 0.322 38.753 38.460 -0.048 0.000 1.237 250 Y HN 0.459 nan 8.280 nan 0.000 0.517 251 D N -1.068 118.913 120.400 -0.698 0.000 2.626 251 D HA 0.163 4.805 4.640 0.003 0.000 0.278 251 D C 0.527 176.626 176.300 -0.334 0.000 1.211 251 D CA -0.804 53.036 54.000 -0.266 0.000 0.903 251 D CB 0.853 41.608 40.800 -0.075 0.000 1.408 251 D HN -0.035 nan 8.370 nan 0.000 0.454 252 M N 0.486 120.120 119.600 0.057 0.000 2.346 252 M HA -0.020 4.462 4.480 0.003 0.000 0.263 252 M C 0.943 177.210 176.300 -0.055 0.000 1.064 252 M CA 1.588 56.940 55.300 0.086 0.000 1.083 252 M CB -0.580 32.094 32.600 0.124 0.000 1.399 252 M HN 0.425 nan 8.290 nan 0.000 0.435 253 N N -1.486 117.139 118.700 -0.126 0.000 2.336 253 N HA -0.044 4.698 4.740 0.003 0.000 0.177 253 N C 1.543 176.963 175.510 -0.151 0.000 1.018 253 N CA 1.356 54.342 53.050 -0.106 0.000 0.878 253 N CB -0.218 38.233 38.487 -0.060 0.000 0.997 253 N HN 0.448 nan 8.380 nan 0.000 0.433 254 S N 1.478 116.971 115.700 -0.345 0.000 2.447 254 S HA -0.057 4.415 4.470 0.003 0.000 0.233 254 S C 2.008 176.556 174.600 -0.087 0.000 1.006 254 S CA 0.345 58.382 58.200 -0.271 0.000 0.957 254 S CB -0.349 62.422 63.200 -0.714 0.000 0.773 254 S HN 0.154 nan 8.310 nan 0.000 0.507 255 L N 1.346 122.443 121.223 -0.210 0.000 2.027 255 L HA 0.113 4.455 4.340 0.003 0.000 0.206 255 L C 2.378 179.226 176.870 -0.036 0.000 1.074 255 L CA 1.748 56.516 54.840 -0.121 0.000 0.745 255 L CB -0.775 41.203 42.059 -0.135 0.000 0.898 255 L HN 0.165 nan 8.230 nan 0.000 0.433 256 M N -1.235 118.345 119.600 -0.035 0.000 2.202 256 M HA -0.248 4.234 4.480 0.003 0.000 0.262 256 M C 2.323 178.607 176.300 -0.027 0.000 1.063 256 M CA 1.869 57.156 55.300 -0.022 0.000 1.097 256 M CB -1.074 31.517 32.600 -0.016 0.000 1.382 256 M HN 0.452 nan 8.290 nan 0.000 0.413 257 M N -0.708 118.891 119.600 -0.002 0.000 2.476 257 M HA 0.028 4.510 4.480 0.003 0.000 0.262 257 M C 1.896 178.106 176.300 -0.149 0.000 1.111 257 M CA 0.852 56.144 55.300 -0.013 0.000 1.127 257 M CB -0.235 32.431 32.600 0.110 0.000 1.376 257 M HN 0.296 nan 8.290 nan 0.000 0.465 258 G N 0.304 109.059 108.800 -0.076 0.000 2.432 258 G HA2 -0.212 3.750 3.960 0.003 0.000 0.219 258 G HA3 -0.212 3.750 3.960 0.003 0.000 0.219 258 G C 1.189 175.944 174.900 -0.242 0.000 1.135 258 G CA 0.738 45.694 45.100 -0.240 0.000 0.767 258 G HN 0.546 nan 8.290 nan 0.000 0.550 259 E N 0.515 120.632 120.200 -0.138 0.000 2.204 259 E HA -0.095 4.257 4.350 0.003 0.000 0.195 259 E C 1.751 178.255 176.600 -0.161 0.000 0.990 259 E CA 0.803 57.129 56.400 -0.125 0.000 0.821 259 E CB -0.022 29.630 29.700 -0.080 0.000 0.750 259 E HN 0.278 nan 8.360 nan 0.000 0.477 260 D N 0.884 121.175 120.400 -0.182 0.000 2.264 260 D HA -0.063 4.578 4.640 0.003 0.000 0.208 260 D C 0.451 176.627 176.300 -0.207 0.000 0.966 260 D CA 1.212 55.109 54.000 -0.172 0.000 0.864 260 D CB 0.106 40.812 40.800 -0.157 0.000 0.933 260 D HN 0.278 nan 8.370 nan 0.000 0.499 267 I N 3.858 124.310 120.570 -0.196 0.000 2.294 267 I HA 0.520 4.692 4.170 0.003 0.000 0.295 267 I C -0.370 175.711 176.117 -0.060 0.000 1.098 267 I CA 0.767 62.036 61.300 -0.052 0.000 1.277 267 I CB 0.296 38.229 38.000 -0.112 0.000 1.434 267 I HN 0.583 nan 8.210 nan 0.000 0.498 276 E N 1.336 121.517 120.200 -0.032 0.000 2.207 276 E HA 0.471 4.823 4.350 0.003 0.000 0.270 276 E C 0.891 177.448 176.600 -0.072 0.000 0.927 276 E CA -0.959 55.413 56.400 -0.047 0.000 0.799 276 E CB 1.829 31.497 29.700 -0.054 0.000 1.172 276 E HN 0.462 nan 8.360 nan 0.000 0.404 277 V N 0.868 120.747 119.914 -0.059 0.000 2.250 277 V HA -0.374 3.748 4.120 0.003 0.000 0.253 277 V C 2.185 178.196 176.094 -0.138 0.000 1.065 277 V CA 2.422 64.690 62.300 -0.054 0.000 1.039 277 V CB -1.455 30.366 31.823 -0.002 0.000 0.647 277 V HN 0.831 nan 8.190 nan 0.000 0.446 278 A N 0.622 123.290 122.820 -0.253 0.000 1.908 278 A HA -0.098 4.224 4.320 0.003 0.000 0.218 278 A C 2.250 179.448 177.584 -0.643 0.000 1.181 278 A CA 2.273 53.994 52.037 -0.527 0.000 0.627 278 A CB -0.635 17.945 19.000 -0.700 0.000 0.818 278 A HN 0.541 nan 8.150 nan 0.000 0.445 279 I N -0.575 119.741 120.570 -0.424 0.000 2.202 279 I HA -0.159 4.013 4.170 0.003 0.000 0.242 279 I C 2.443 178.508 176.117 -0.087 0.000 1.091 279 I CA 1.468 62.628 61.300 -0.232 0.000 1.368 279 I CB -1.316 36.632 38.000 -0.085 0.000 1.058 279 I HN 0.301 nan 8.210 nan 0.000 0.410 280 R N 0.149 120.599 120.500 -0.084 0.000 2.285 280 R HA -0.009 4.333 4.340 0.003 0.000 0.213 280 R C 2.176 178.440 176.300 -0.059 0.000 1.068 280 R CA 0.755 56.826 56.100 -0.049 0.000 1.004 280 R CB -0.056 30.227 30.300 -0.028 0.000 0.873 280 R HN 0.374 nan 8.270 nan 0.000 0.467 281 I N -1.012 119.520 120.570 -0.064 0.000 2.585 281 I HA -0.153 4.019 4.170 0.003 0.000 0.254 281 I C 1.729 177.847 176.117 0.003 0.000 1.129 281 I CA 0.518 61.803 61.300 -0.024 0.000 1.455 281 I CB -0.074 37.924 38.000 -0.004 0.000 1.111 281 I HN 0.104 nan 8.210 nan 0.000 0.433 282 F N 2.097 121.950 119.950 -0.162 0.000 2.128 282 F HA -0.195 4.334 4.527 0.003 0.000 0.295 282 F C 2.519 178.297 175.800 -0.037 0.000 1.100 282 F CA 1.599 59.533 58.000 -0.110 0.000 1.260 282 F CB -0.340 38.592 39.000 -0.112 0.000 1.009 282 F HN -0.009 nan 8.300 nan 0.000 0.476 283 Q N 0.134 119.855 119.800 -0.131 0.000 2.124 283 Q HA -0.097 4.245 4.340 0.003 0.000 0.202 283 Q C 2.485 178.300 176.000 -0.309 0.000 0.977 283 Q CA 1.309 56.963 55.803 -0.249 0.000 0.850 283 Q CB -0.835 27.860 28.738 -0.072 0.000 0.901 283 Q HN 0.604 nan 8.270 nan 0.000 0.429 284 G N 0.565 109.194 108.800 -0.286 0.000 2.408 284 G HA2 -0.290 3.672 3.960 0.003 0.000 0.217 284 G HA3 -0.290 3.672 3.960 0.003 0.000 0.217 284 G C 1.571 176.308 174.900 -0.273 0.000 1.150 284 G CA 0.803 45.638 45.100 -0.441 0.000 0.776 284 G HN 0.476 nan 8.290 nan 0.000 0.542 285 C N -0.045 119.146 119.300 -0.180 0.000 2.422 285 C HA -0.010 4.452 4.460 0.003 0.000 0.279 285 C C 2.844 177.775 174.990 -0.098 0.000 1.305 285 C CA 1.321 60.296 59.018 -0.072 0.000 1.757 285 C CB -0.697 27.078 27.740 0.060 0.000 1.962 285 C HN 0.432 nan 8.230 nan 0.000 0.499 286 Q N -0.569 119.098 119.800 -0.223 0.000 2.119 286 Q HA -0.111 4.231 4.340 0.003 0.000 0.201 286 Q C 1.929 177.903 176.000 -0.043 0.000 0.972 286 Q CA 1.488 57.196 55.803 -0.159 0.000 0.847 286 Q CB -0.725 27.858 28.738 -0.258 0.000 0.903 286 Q HN 0.849 nan 8.270 nan 0.000 0.433 287 F N 1.717 121.488 119.950 -0.299 0.000 2.046 287 F HA -0.243 4.286 4.527 0.003 0.000 0.297 287 F C 2.312 178.104 175.800 -0.012 0.000 1.123 287 F CA 1.561 59.422 58.000 -0.232 0.000 1.199 287 F CB 0.044 38.841 39.000 -0.338 0.000 0.972 287 F HN -0.050 nan 8.300 nan 0.000 0.474 288 R N 0.508 121.104 120.500 0.160 0.000 2.105 288 R HA -0.118 4.224 4.340 0.003 0.000 0.239 288 R C 2.505 178.783 176.300 -0.037 0.000 1.135 288 R CA 1.503 57.652 56.100 0.081 0.000 0.967 288 R CB -1.138 29.222 30.300 0.099 0.000 0.861 288 R HN 0.269 nan 8.270 nan 0.000 0.442 289 S N -0.411 115.260 115.700 -0.049 0.000 2.370 289 S HA -0.117 4.355 4.470 0.003 0.000 0.226 289 S C 1.970 176.503 174.600 -0.112 0.000 1.033 289 S CA 1.392 59.532 58.200 -0.100 0.000 1.011 289 S CB -0.264 62.871 63.200 -0.109 0.000 0.852 289 S HN 0.075 nan 8.310 nan 0.000 0.457 290 V N 1.863 121.729 119.914 -0.079 0.000 2.358 290 V HA -0.161 3.961 4.120 0.003 0.000 0.246 290 V C 2.304 178.301 176.094 -0.162 0.000 1.047 290 V CA 1.584 63.816 62.300 -0.113 0.000 1.035 290 V CB -0.594 31.183 31.823 -0.076 0.000 0.658 290 V HN 0.504 nan 8.190 nan 0.000 0.452 291 E N 0.127 120.207 120.200 -0.199 0.000 2.110 291 E HA -0.206 4.146 4.350 0.003 0.000 0.193 291 E C 2.299 178.844 176.600 -0.091 0.000 0.988 291 E CA 1.297 57.596 56.400 -0.169 0.000 0.804 291 E CB -0.265 29.344 29.700 -0.152 0.000 0.745 291 E HN 0.623 nan 8.360 nan 0.000 0.458 292 A N 0.974 123.749 122.820 -0.074 0.000 1.898 292 A HA -0.114 4.208 4.320 0.003 0.000 0.216 292 A C 2.512 180.074 177.584 -0.037 0.000 1.181 292 A CA 0.922 52.940 52.037 -0.032 0.000 0.620 292 A CB -0.611 18.348 19.000 -0.068 0.000 0.819 292 A HN 0.103 nan 8.150 nan 0.000 0.442 293 V N 0.256 120.116 119.914 -0.090 0.000 2.324 293 V HA -0.309 3.813 4.120 0.003 0.000 0.250 293 V C 2.735 178.790 176.094 -0.065 0.000 1.060 293 V CA 2.171 64.418 62.300 -0.089 0.000 1.042 293 V CB -0.767 30.987 31.823 -0.116 0.000 0.650 293 V HN 0.539 nan 8.190 nan 0.000 0.450 294 Q N -0.290 119.462 119.800 -0.079 0.000 2.119 294 Q HA -0.181 4.161 4.340 0.003 0.000 0.201 294 Q C 2.244 178.194 176.000 -0.083 0.000 0.972 294 Q CA 1.467 57.222 55.803 -0.080 0.000 0.847 294 Q CB -0.263 28.419 28.738 -0.093 0.000 0.903 294 Q HN 0.735 nan 8.270 nan 0.000 0.433 295 E N 0.171 120.324 120.200 -0.078 0.000 2.072 295 E HA -0.105 4.247 4.350 0.003 0.000 0.191 295 E C 2.035 178.527 176.600 -0.179 0.000 0.985 295 E CA 0.715 57.016 56.400 -0.165 0.000 0.801 295 E CB -0.054 29.593 29.700 -0.088 0.000 0.750 295 E HN 0.318 nan 8.360 nan 0.000 0.452 296 I N 0.840 121.442 120.570 0.054 0.000 2.439 296 I HA -0.197 3.975 4.170 0.003 0.000 0.251 296 I C 2.222 178.367 176.117 0.046 0.000 1.139 296 I CA 0.886 62.286 61.300 0.168 0.000 1.438 296 I CB -0.229 37.859 38.000 0.146 0.000 1.085 296 I HN 0.087 nan 8.210 nan 0.000 0.427 297 T N -0.050 114.491 114.554 -0.022 0.000 2.777 297 T HA -0.209 4.143 4.350 0.003 0.000 0.266 297 T C 1.830 176.487 174.700 -0.072 0.000 1.040 297 T CA 1.347 63.420 62.100 -0.046 0.000 1.141 297 T CB -0.200 68.650 68.868 -0.030 0.000 0.868 297 T HN 0.418 nan 8.240 nan 0.000 0.444 298 E N -0.200 119.950 120.200 -0.084 0.000 2.110 298 E HA -0.183 4.169 4.350 0.003 0.000 0.193 298 E C 1.982 178.518 176.600 -0.106 0.000 0.988 298 E CA 0.904 57.245 56.400 -0.097 0.000 0.804 298 E CB -0.167 29.457 29.700 -0.127 0.000 0.745 298 E HN 0.597 nan 8.360 nan 0.000 0.458 299 Y N 0.807 120.961 120.300 -0.244 0.000 2.200 299 Y HA -0.107 4.445 4.550 0.003 0.000 0.290 299 Y C 2.096 177.885 175.900 -0.186 0.000 1.137 299 Y CA 1.475 59.448 58.100 -0.211 0.000 1.163 299 Y CB -0.687 37.661 38.460 -0.187 0.000 0.988 299 Y HN 0.112 nan 8.280 nan 0.000 0.518 300 A N 0.675 123.262 122.820 -0.388 0.000 1.892 300 A HA -0.278 4.044 4.320 0.003 0.000 0.218 300 A C 2.207 179.362 177.584 -0.714 0.000 1.188 300 A CA 2.308 53.871 52.037 -0.788 0.000 0.631 300 A CB -0.723 17.653 19.000 -1.041 0.000 0.822 300 A HN 0.531 nan 8.150 nan 0.000 0.447 301 K N 0.285 120.503 120.400 -0.304 0.000 2.360 301 K HA -0.103 4.218 4.320 0.003 0.000 0.201 301 K C 2.058 178.655 176.600 -0.006 0.000 1.046 301 K CA 1.321 57.631 56.287 0.038 0.000 0.945 301 K CB -0.160 32.389 32.500 0.080 0.000 0.750 301 K HN 0.679 nan 8.250 nan 0.000 0.464 302 S N 0.379 115.990 115.700 -0.147 0.000 2.528 302 S HA 0.055 4.527 4.470 0.003 0.000 0.219 302 S C 0.738 175.332 174.600 -0.011 0.000 0.985 302 S CA -0.221 57.934 58.200 -0.075 0.000 0.914 302 S CB -0.190 62.908 63.200 -0.170 0.000 0.776 302 S HN 0.099 nan 8.310 nan 0.000 0.526 303 I N 3.469 123.953 120.570 -0.143 0.000 2.421 303 I HA 0.230 4.402 4.170 0.003 0.000 0.291 303 I C -2.389 173.775 176.117 0.078 0.000 1.089 303 I CA -2.349 58.918 61.300 -0.054 0.000 1.354 303 I CB 0.484 38.389 38.000 -0.157 0.000 1.413 303 I HN 0.022 nan 8.210 nan 0.000 0.513 304 P HA -0.104 nan 4.420 nan 0.000 0.255 304 P C 0.892 178.227 177.300 0.057 0.000 1.151 304 P CA 1.064 64.177 63.100 0.022 0.000 0.767 304 P CB 0.298 31.976 31.700 -0.038 0.000 0.736 305 G N 2.797 111.630 108.800 0.054 0.000 2.268 305 G HA2 -0.389 3.573 3.960 0.003 0.000 0.240 305 G HA3 -0.389 3.573 3.960 0.003 0.000 0.240 305 G C 0.844 175.781 174.900 0.062 0.000 1.010 305 G CA 0.210 45.337 45.100 0.045 0.000 0.618 305 G HN 0.494 nan 8.290 nan 0.000 0.516 306 F N 2.343 122.281 119.950 -0.020 0.000 2.069 306 F HA -0.071 4.458 4.527 0.003 0.000 0.298 306 F C 2.805 178.595 175.800 -0.017 0.000 1.113 306 F CA 3.426 61.414 58.000 -0.020 0.000 1.214 306 F CB -0.415 38.565 39.000 -0.034 0.000 0.978 306 F HN 0.502 nan 8.300 nan 0.000 0.474 307 V N -1.333 118.599 119.914 0.031 0.000 2.759 307 V HA -0.209 3.913 4.120 0.003 0.000 0.256 307 V C 1.439 177.463 176.094 -0.116 0.000 1.080 307 V CA 2.178 64.442 62.300 -0.059 0.000 1.101 307 V CB -1.407 30.453 31.823 0.061 0.000 0.698 307 V HN 0.358 nan 8.190 nan 0.000 0.477 308 N N 0.345 118.990 118.700 -0.091 0.000 2.461 308 N HA 0.267 5.009 4.740 0.003 0.000 0.188 308 N C 0.349 175.791 175.510 -0.114 0.000 1.134 308 N CA 0.198 53.200 53.050 -0.080 0.000 0.878 308 N CB -0.240 38.221 38.487 -0.045 0.000 0.972 308 N HN 0.520 nan 8.380 nan 0.000 0.456 309 L N -0.091 121.015 121.223 -0.195 0.000 2.456 309 L HA 0.132 4.474 4.340 0.003 0.000 0.257 309 L C 0.776 177.544 176.870 -0.171 0.000 1.162 309 L CA -0.742 53.983 54.840 -0.193 0.000 0.808 309 L CB 0.314 42.200 42.059 -0.287 0.000 1.136 309 L HN 0.167 nan 8.230 nan 0.000 0.466 310 D N 0.622 120.947 120.400 -0.125 0.000 2.525 310 D HA -0.070 4.572 4.640 0.003 0.000 0.235 310 D C 0.853 177.084 176.300 -0.115 0.000 1.137 310 D CA -0.010 53.932 54.000 -0.096 0.000 0.868 310 D CB 1.113 41.873 40.800 -0.067 0.000 1.180 310 D HN 0.300 nan 8.370 nan 0.000 0.465 311 L N 4.897 126.067 121.223 -0.089 0.000 2.013 311 L HA -0.237 4.105 4.340 0.003 0.000 0.212 311 L C 2.240 179.076 176.870 -0.055 0.000 1.073 311 L CA 1.455 56.248 54.840 -0.078 0.000 0.753 311 L CB -0.632 41.398 42.059 -0.048 0.000 0.890 311 L HN 0.542 nan 8.230 nan 0.000 0.432 312 N N -0.408 118.270 118.700 -0.036 0.000 2.104 312 N HA -0.202 4.540 4.740 0.003 0.000 0.190 312 N C 1.375 176.881 175.510 -0.006 0.000 1.024 312 N CA 1.683 54.725 53.050 -0.013 0.000 0.853 312 N CB -0.314 38.168 38.487 -0.009 0.000 1.008 312 N HN 0.432 nan 8.380 nan 0.000 0.424 313 D N 1.125 121.504 120.400 -0.034 0.000 2.149 313 D HA -0.083 4.559 4.640 0.003 0.000 0.201 313 D C 1.964 178.247 176.300 -0.028 0.000 0.972 313 D CA 0.739 54.722 54.000 -0.028 0.000 0.835 313 D CB -0.192 40.574 40.800 -0.056 0.000 0.966 313 D HN 0.377 nan 8.370 nan 0.000 0.476 314 Q N 0.207 119.940 119.800 -0.112 0.000 2.124 314 Q HA -0.088 4.254 4.340 0.003 0.000 0.202 314 Q C 2.294 178.355 176.000 0.102 0.000 0.977 314 Q CA 0.774 56.494 55.803 -0.139 0.000 0.850 314 Q CB 0.142 28.683 28.738 -0.328 0.000 0.901 314 Q HN 0.151 nan 8.270 nan 0.000 0.429 315 V N 0.106 120.056 119.914 0.060 0.000 2.453 315 V HA -0.192 3.930 4.120 0.003 0.000 0.247 315 V C 2.067 178.230 176.094 0.115 0.000 1.048 315 V CA 1.931 64.280 62.300 0.081 0.000 1.049 315 V CB -0.490 31.360 31.823 0.045 0.000 0.672 315 V HN 0.391 nan 8.190 nan 0.000 0.457 316 T N 0.414 115.047 114.554 0.131 0.000 2.821 316 T HA -0.046 4.306 4.350 0.003 0.000 0.267 316 T C 1.872 176.743 174.700 0.285 0.000 1.046 316 T CA 1.236 63.473 62.100 0.227 0.000 1.139 316 T CB -0.186 68.781 68.868 0.164 0.000 0.871 316 T HN 0.275 nan 8.240 nan 0.000 0.454 317 L N 0.341 121.689 121.223 0.209 0.000 2.027 317 L HA -0.022 4.320 4.340 0.003 0.000 0.206 317 L C 2.463 179.457 176.870 0.207 0.000 1.074 317 L CA 1.203 56.176 54.840 0.222 0.000 0.745 317 L CB -0.591 41.640 42.059 0.286 0.000 0.898 317 L HN 0.261 nan 8.230 nan 0.000 0.433 318 L N -0.185 121.154 121.223 0.195 0.000 2.027 318 L HA -0.221 4.121 4.340 0.003 0.000 0.206 318 L C 2.717 179.626 176.870 0.065 0.000 1.074 318 L CA 1.262 56.169 54.840 0.112 0.000 0.745 318 L CB -0.535 41.587 42.059 0.105 0.000 0.898 318 L HN 0.250 nan 8.230 nan 0.000 0.433 319 K N 0.024 120.458 120.400 0.056 0.000 2.059 319 K HA -0.243 4.079 4.320 0.003 0.000 0.212 319 K C 1.927 178.442 176.600 -0.143 0.000 1.050 319 K CA 2.041 58.284 56.287 -0.072 0.000 0.927 319 K CB -0.214 32.197 32.500 -0.148 0.000 0.714 319 K HN 0.212 nan 8.250 nan 0.000 0.447 320 Y N -1.219 119.113 120.300 0.053 0.000 2.511 320 Y HA 0.170 4.722 4.550 0.004 0.000 0.279 320 Y C 2.009 177.934 175.900 0.041 0.000 1.157 320 Y CA 0.543 58.672 58.100 0.048 0.000 1.300 320 Y CB 0.644 39.122 38.460 0.030 0.000 1.052 320 Y HN 0.216 nan 8.280 nan 0.000 0.529 321 G N -0.802 108.081 108.800 0.139 0.000 2.850 321 G HA2 -0.019 3.943 3.960 0.003 0.000 0.211 321 G HA3 -0.019 3.943 3.960 0.003 0.000 0.211 321 G C 1.562 176.461 174.900 -0.002 0.000 1.124 321 G CA 0.654 45.794 45.100 0.067 0.000 0.769 321 G HN 0.261 nan 8.290 nan 0.000 0.535 322 V N -0.956 118.944 119.914 -0.023 0.000 2.332 322 V HA -0.236 3.886 4.120 0.003 0.000 0.248 322 V C 2.253 178.199 176.094 -0.246 0.000 1.055 322 V CA 2.346 64.572 62.300 -0.122 0.000 1.038 322 V CB -1.237 30.495 31.823 -0.152 0.000 0.651 322 V HN 0.331 nan 8.190 nan 0.000 0.450 323 H N 0.846 119.782 119.070 -0.223 0.000 2.319 323 H HA -0.088 4.470 4.556 0.003 0.000 0.299 323 H C 2.459 177.512 175.328 -0.460 0.000 1.092 323 H CA 2.359 58.172 56.048 -0.391 0.000 1.302 323 H CB -0.154 29.490 29.762 -0.196 0.000 1.373 323 H HN 0.549 nan 8.280 nan 0.000 0.497 324 E N -0.036 120.111 120.200 -0.088 0.000 2.085 324 E HA -0.165 4.187 4.350 0.003 0.000 0.194 324 E C 2.045 178.545 176.600 -0.167 0.000 0.994 324 E CA 1.353 57.696 56.400 -0.095 0.000 0.801 324 E CB -0.045 29.619 29.700 -0.061 0.000 0.743 324 E HN 0.490 nan 8.360 nan 0.000 0.453 325 I N 0.521 120.981 120.570 -0.183 0.000 2.439 325 I HA -0.204 3.968 4.170 0.003 0.000 0.251 325 I C 2.234 178.216 176.117 -0.225 0.000 1.139 325 I CA 0.674 61.870 61.300 -0.174 0.000 1.438 325 I CB -0.084 37.840 38.000 -0.127 0.000 1.085 325 I HN 0.097 nan 8.210 nan 0.000 0.427 326 I N -0.098 120.261 120.570 -0.351 0.000 2.226 326 I HA -0.309 3.863 4.170 0.003 0.000 0.245 326 I C 2.311 178.216 176.117 -0.353 0.000 1.100 326 I CA 1.610 62.657 61.300 -0.423 0.000 1.374 326 I CB -0.265 37.345 38.000 -0.651 0.000 1.057 326 I HN 0.163 nan 8.210 nan 0.000 0.413 327 Y N 0.417 120.595 120.300 -0.202 0.000 2.314 327 Y HA -0.135 4.417 4.550 0.003 0.000 0.293 327 Y C 2.786 178.605 175.900 -0.134 0.000 1.129 327 Y CA 0.835 58.803 58.100 -0.221 0.000 1.201 327 Y CB -1.477 36.771 38.460 -0.353 0.000 0.999 327 Y HN 0.103 nan 8.280 nan 0.000 0.541 328 T N 0.084 114.629 114.554 -0.015 0.000 2.674 328 T HA -0.204 4.148 4.350 0.003 0.000 0.265 328 T C 2.011 176.743 174.700 0.054 0.000 1.039 328 T CA 1.714 63.808 62.100 -0.009 0.000 1.150 328 T CB -0.354 68.532 68.868 0.031 0.000 0.864 328 T HN 0.262 nan 8.240 nan 0.000 0.427 329 M N 0.545 120.139 119.600 -0.010 0.000 2.296 329 M HA 0.058 4.540 4.480 0.003 0.000 0.265 329 M C 2.273 178.569 176.300 -0.006 0.000 1.064 329 M CA 0.928 56.209 55.300 -0.033 0.000 1.109 329 M CB -0.410 32.069 32.600 -0.201 0.000 1.396 329 M HN 0.179 nan 8.290 nan 0.000 0.430 330 L N 0.219 121.440 121.223 -0.003 0.000 2.083 330 L HA -0.189 4.152 4.340 0.003 0.000 0.209 330 L C 2.622 179.512 176.870 0.034 0.000 1.083 330 L CA 1.446 56.288 54.840 0.003 0.000 0.752 330 L CB -0.483 41.588 42.059 0.020 0.000 0.899 330 L HN 0.293 nan 8.230 nan 0.000 0.433 331 A N -0.870 122.008 122.820 0.097 0.000 1.940 331 A HA -0.220 4.102 4.320 0.003 0.000 0.219 331 A C 2.350 180.016 177.584 0.137 0.000 1.176 331 A CA 1.978 54.098 52.037 0.138 0.000 0.631 331 A CB -0.625 18.522 19.000 0.245 0.000 0.814 331 A HN 0.502 nan 8.150 nan 0.000 0.446 332 S N -0.244 115.537 115.700 0.136 0.000 2.402 332 S HA -0.113 4.359 4.470 0.003 0.000 0.233 332 S C 1.374 176.035 174.600 0.102 0.000 1.030 332 S CA 1.551 59.822 58.200 0.119 0.000 1.003 332 S CB -0.374 62.888 63.200 0.104 0.000 0.813 332 S HN 0.565 nan 8.310 nan 0.000 0.477 333 L N -0.172 121.103 121.223 0.086 0.000 2.628 333 L HA 0.344 4.686 4.340 0.003 0.000 0.229 333 L C 0.297 177.244 176.870 0.129 0.000 1.137 333 L CA -0.049 54.852 54.840 0.102 0.000 0.909 333 L CB -0.344 41.758 42.059 0.073 0.000 1.137 333 L HN 0.209 nan 8.230 nan 0.000 0.470 334 M N 0.610 120.283 119.600 0.121 0.000 2.644 334 M HA 0.394 4.876 4.480 0.003 0.000 0.316 334 M C -0.600 175.837 176.300 0.230 0.000 1.200 334 M CA -0.303 55.099 55.300 0.170 0.000 0.944 334 M CB 2.286 34.919 32.600 0.056 0.000 1.691 334 M HN 0.148 nan 8.290 nan 0.000 0.471 335 N N 0.065 118.959 118.700 0.324 0.000 2.647 335 N HA 0.337 5.079 4.740 0.003 0.000 0.266 335 N C -0.522 175.168 175.510 0.301 0.000 1.373 335 N CA -0.918 52.291 53.050 0.267 0.000 0.807 335 N CB 1.601 40.232 38.487 0.240 0.000 1.513 335 N HN 0.684 nan 8.380 nan 0.000 0.505 336 K N -0.868 119.645 120.400 0.189 0.000 2.519 336 K HA -0.076 4.246 4.320 0.003 0.000 0.196 336 K C -0.400 176.215 176.600 0.026 0.000 1.041 336 K CA 1.313 57.670 56.287 0.116 0.000 0.954 336 K CB -0.163 32.377 32.500 0.068 0.000 0.774 336 K HN 0.453 nan 8.250 nan 0.000 0.480 337 D N 0.357 120.826 120.400 0.116 0.000 2.503 337 D HA 0.182 4.824 4.640 0.003 0.000 0.218 337 D C 0.498 176.902 176.300 0.172 0.000 1.183 337 D CA 0.300 54.357 54.000 0.096 0.000 0.827 337 D CB 1.374 42.271 40.800 0.161 0.000 1.034 337 D HN 0.409 nan 8.370 nan 0.000 0.510 338 G N 0.069 109.003 108.800 0.224 0.000 2.320 338 G HA2 0.343 4.305 3.960 0.003 0.000 0.297 338 G HA3 0.343 4.305 3.960 0.003 0.000 0.297 338 G C -2.173 172.778 174.900 0.086 0.000 1.344 338 G CA -0.400 44.680 45.100 -0.033 0.000 0.851 338 G HN 0.074 nan 8.290 nan 0.000 0.567 339 V N 0.086 119.796 119.914 -0.340 0.000 2.808 339 V HA 0.727 4.849 4.120 0.003 0.000 0.308 339 V C -0.584 175.424 176.094 -0.143 0.000 1.099 339 V CA -0.931 61.317 62.300 -0.086 0.000 0.920 339 V CB 1.610 33.409 31.823 -0.040 0.000 1.014 339 V HN 0.858 nan 8.190 nan 0.000 0.425 340 L N 7.058 128.346 121.223 0.108 0.000 2.367 340 L HA 0.485 4.827 4.340 0.003 0.000 0.275 340 L C 0.202 177.133 176.870 0.102 0.000 1.129 340 L CA 0.129 55.077 54.840 0.181 0.000 0.839 340 L CB 0.905 43.091 42.059 0.211 0.000 1.133 340 L HN 0.738 nan 8.230 nan 0.000 0.453 341 I N -0.327 120.310 120.570 0.112 0.000 3.294 341 I HA 0.544 4.716 4.170 0.003 0.000 0.311 341 I C 0.508 176.692 176.117 0.112 0.000 1.111 341 I CA -0.931 60.427 61.300 0.097 0.000 0.976 341 I CB 1.875 39.929 38.000 0.089 0.000 1.260 341 I HN 0.566 nan 8.210 nan 0.000 0.474 342 S N 1.663 117.429 115.700 0.110 0.000 3.608 342 S HA -0.209 4.263 4.470 0.003 0.000 0.382 342 S C 0.475 175.132 174.600 0.094 0.000 0.945 342 S CA 1.362 59.626 58.200 0.106 0.000 1.256 342 S CB -1.769 61.487 63.200 0.094 0.000 0.913 342 S HN 1.057 nan 8.310 nan 0.000 0.518 343 E N -1.005 119.250 120.200 0.091 0.000 2.660 343 E HA -0.258 4.094 4.350 0.003 0.000 0.260 343 E C 0.988 177.635 176.600 0.078 0.000 1.122 343 E CA 1.009 57.455 56.400 0.077 0.000 0.755 343 E CB -2.010 27.731 29.700 0.067 0.000 1.345 343 E HN 2.033 nan 8.360 nan 0.000 0.421 344 G N -0.325 108.533 108.800 0.096 0.000 2.141 344 G HA2 -0.381 3.581 3.960 0.003 0.000 0.242 344 G HA3 -0.381 3.581 3.960 0.003 0.000 0.242 344 G C 0.535 175.505 174.900 0.118 0.000 0.982 344 G CA 0.543 45.710 45.100 0.111 0.000 0.662 344 G HN 0.413 nan 8.290 nan 0.000 0.527 345 Q N -0.528 119.341 119.800 0.115 0.000 2.402 345 Q HA 0.339 4.681 4.340 0.003 0.000 0.206 345 Q C 1.495 177.597 176.000 0.171 0.000 0.919 345 Q CA 0.724 56.598 55.803 0.118 0.000 0.923 345 Q CB 0.708 29.496 28.738 0.083 0.000 1.048 345 Q HN 0.621 nan 8.270 nan 0.000 0.515 346 G N -0.045 108.870 108.800 0.192 0.000 2.714 346 G HA2 0.561 4.522 3.960 0.003 0.000 0.292 346 G HA3 0.561 4.522 3.960 0.003 0.000 0.292 346 G C -1.913 173.170 174.900 0.305 0.000 1.308 346 G CA -0.489 44.764 45.100 0.256 0.000 0.964 346 G HN 0.096 nan 8.290 nan 0.000 0.484 347 F N 0.622 120.651 119.950 0.132 0.000 2.730 347 F HA 0.588 5.117 4.527 0.003 0.000 0.335 347 F C -0.524 175.347 175.800 0.118 0.000 1.212 347 F CA -0.924 57.146 58.000 0.118 0.000 1.016 347 F CB 1.971 41.026 39.000 0.093 0.000 1.290 347 F HN 0.428 nan 8.300 nan 0.000 0.495 348 M N 6.496 125.892 119.600 -0.340 0.000 2.129 348 M HA 0.329 4.811 4.480 0.003 0.000 0.348 348 M C -0.035 176.069 176.300 -0.326 0.000 1.116 348 M CA -0.479 54.717 55.300 -0.174 0.000 1.022 348 M CB 1.214 33.826 32.600 0.021 0.000 1.599 348 M HN 0.775 nan 8.290 nan 0.000 0.449 349 T N 1.319 115.831 114.554 -0.069 0.000 2.926 349 T HA 0.139 4.491 4.350 0.003 0.000 0.307 349 T C 0.953 175.683 174.700 0.050 0.000 1.059 349 T CA -0.327 61.790 62.100 0.029 0.000 1.122 349 T CB 0.932 69.921 68.868 0.200 0.000 0.972 349 T HN 0.939 nan 8.240 nan 0.000 0.545 350 R N 0.686 121.125 120.500 -0.102 0.000 2.115 350 R HA -0.107 4.235 4.340 0.003 0.000 0.230 350 R C 2.086 178.291 176.300 -0.159 0.000 1.111 350 R CA 1.432 57.299 56.100 -0.388 0.000 0.976 350 R CB -0.213 29.560 30.300 -0.877 0.000 0.870 350 R HN 0.812 nan 8.270 nan 0.000 0.445 351 E N -0.055 120.127 120.200 -0.030 0.000 2.072 351 E HA -0.160 4.192 4.350 0.003 0.000 0.190 351 E C 1.454 178.117 176.600 0.105 0.000 0.982 351 E CA 1.045 57.463 56.400 0.030 0.000 0.803 351 E CB -0.363 29.374 29.700 0.061 0.000 0.755 351 E HN 0.338 nan 8.360 nan 0.000 0.453 352 F N 0.630 120.596 119.950 0.026 0.000 2.069 352 F HA -0.178 4.351 4.527 0.003 0.000 0.298 352 F C 1.775 177.606 175.800 0.051 0.000 1.113 352 F CA 1.533 59.558 58.000 0.043 0.000 1.214 352 F CB -0.480 38.548 39.000 0.046 0.000 0.978 352 F HN 0.033 nan 8.300 nan 0.000 0.474 353 L N 0.376 121.592 121.223 -0.011 0.000 2.012 353 L HA -0.245 4.097 4.340 0.003 0.000 0.210 353 L C 2.416 179.266 176.870 -0.034 0.000 1.073 353 L CA 1.933 56.743 54.840 -0.050 0.000 0.748 353 L CB -0.754 41.428 42.059 0.205 0.000 0.891 353 L HN 0.071 nan 8.230 nan 0.000 0.431 354 K N -0.063 120.342 120.400 0.008 0.000 2.574 354 K HA -0.088 4.234 4.320 0.003 0.000 0.193 354 K C 1.479 178.071 176.600 -0.014 0.000 1.035 354 K CA 0.918 57.216 56.287 0.018 0.000 0.982 354 K CB 0.065 32.567 32.500 0.003 0.000 0.795 354 K HN 0.331 nan 8.250 nan 0.000 0.491 355 S N -0.440 115.215 115.700 -0.076 0.000 2.593 355 S HA 0.223 4.695 4.470 0.003 0.000 0.236 355 S C 0.229 174.761 174.600 -0.113 0.000 0.991 355 S CA -0.789 57.366 58.200 -0.075 0.000 0.963 355 S CB -0.029 63.134 63.200 -0.061 0.000 0.865 355 S HN 0.074 nan 8.310 nan 0.000 0.488 356 L N 2.701 123.854 121.223 -0.117 0.000 2.399 356 L HA 0.497 4.839 4.340 0.003 0.000 0.266 356 L C 0.662 177.542 176.870 0.016 0.000 1.114 356 L CA -1.147 53.634 54.840 -0.099 0.000 0.804 356 L CB 0.723 42.721 42.059 -0.101 0.000 1.146 356 L HN 0.320 nan 8.230 nan 0.000 0.451 357 R N 1.358 121.878 120.500 0.033 0.000 2.623 357 R HA 0.166 4.508 4.340 0.003 0.000 0.271 357 R C -0.633 175.760 176.300 0.155 0.000 1.043 357 R CA -0.500 55.647 56.100 0.078 0.000 1.083 357 R CB -0.045 30.296 30.300 0.067 0.000 0.974 357 R HN 0.367 nan 8.270 nan 0.000 0.436 358 K N 2.762 123.198 120.400 0.061 0.000 2.440 358 K HA 0.009 4.331 4.320 0.003 0.000 0.270 358 K C -1.464 175.076 176.600 -0.099 0.000 0.980 358 K CA -1.023 55.255 56.287 -0.016 0.000 0.953 358 K CB 0.354 32.832 32.500 -0.038 0.000 0.925 358 K HN 0.580 nan 8.250 nan 0.000 0.497 359 P HA -0.067 nan 4.420 nan 0.000 0.241 359 P C -0.330 176.782 177.300 -0.315 0.000 1.191 359 P CA 0.485 63.377 63.100 -0.347 0.000 0.771 359 P CB 0.230 31.669 31.700 -0.435 0.000 0.929 360 F N 0.657 120.547 119.950 -0.100 0.000 2.485 360 F HA 0.374 4.903 4.527 0.003 0.000 0.327 360 F C 2.188 177.987 175.800 -0.002 0.000 1.203 360 F CA 1.603 59.553 58.000 -0.082 0.000 1.295 360 F CB -0.548 38.360 39.000 -0.152 0.000 1.191 360 F HN 0.127 nan 8.300 nan 0.000 0.588 361 G N 0.782 109.734 108.800 0.254 0.000 2.659 361 G HA2 -0.328 3.634 3.960 0.003 0.000 0.212 361 G HA3 -0.328 3.634 3.960 0.003 0.000 0.212 361 G C 0.508 175.506 174.900 0.163 0.000 1.226 361 G CA 0.237 45.426 45.100 0.149 0.000 0.739 361 G HN 0.721 nan 8.290 nan 0.000 0.528 362 D N -0.135 120.355 120.400 0.150 0.000 2.722 362 D HA 0.526 5.168 4.640 0.003 0.000 0.239 362 D C 1.015 177.429 176.300 0.190 0.000 1.249 362 D CA -0.335 53.740 54.000 0.126 0.000 0.830 362 D CB -0.337 40.501 40.800 0.064 0.000 1.025 362 D HN 0.238 nan 8.370 nan 0.000 0.486 363 F N 0.183 120.187 119.950 0.089 0.000 2.479 363 F HA 0.222 4.751 4.527 0.004 0.000 0.280 363 F C 1.584 177.472 175.800 0.146 0.000 0.982 363 F CA 0.446 58.520 58.000 0.123 0.000 1.276 363 F CB 0.155 39.270 39.000 0.191 0.000 1.137 363 F HN -0.042 nan 8.300 nan 0.000 0.660 364 M N 0.283 119.981 119.600 0.164 0.000 2.514 364 M HA 0.032 4.514 4.480 0.003 0.000 0.258 364 M C 1.805 178.215 176.300 0.183 0.000 1.119 364 M CA 0.735 56.062 55.300 0.046 0.000 1.111 364 M CB -0.734 32.009 32.600 0.239 0.000 1.390 364 M HN 0.193 nan 8.290 nan 0.000 0.475 365 E N 1.233 121.591 120.200 0.263 0.000 2.097 365 E HA -0.151 4.201 4.350 0.003 0.000 0.196 365 E C -0.992 175.725 176.600 0.193 0.000 1.000 365 E CA 1.873 58.448 56.400 0.292 0.000 0.804 365 E CB -1.141 28.654 29.700 0.159 0.000 0.740 365 E HN 0.216 nan 8.360 nan 0.000 0.454 366 P HA -0.157 nan 4.420 nan 0.000 0.218 366 P C 0.732 178.018 177.300 -0.023 0.000 1.148 366 P CA 1.669 64.772 63.100 0.004 0.000 0.822 366 P CB 0.019 31.677 31.700 -0.070 0.000 0.784 367 K N -1.599 118.726 120.400 -0.124 0.000 2.155 367 K HA -0.019 4.303 4.320 0.003 0.000 0.203 367 K C 1.943 178.520 176.600 -0.038 0.000 1.052 367 K CA 1.123 57.299 56.287 -0.184 0.000 0.948 367 K CB -1.088 31.194 32.500 -0.363 0.000 0.728 367 K HN 0.219 nan 8.250 nan 0.000 0.448 368 F N 2.347 122.318 119.950 0.036 0.000 2.146 368 F HA -0.083 4.446 4.527 0.003 0.000 0.298 368 F C 2.307 178.149 175.800 0.069 0.000 1.096 368 F CA 1.221 59.257 58.000 0.059 0.000 1.275 368 F CB -0.236 38.791 39.000 0.045 0.000 1.008 368 F HN 0.114 nan 8.300 nan 0.000 0.480 369 E N -0.660 119.694 120.200 0.256 0.000 2.051 369 E HA -0.245 4.107 4.350 0.003 0.000 0.192 369 E C 2.062 178.756 176.600 0.157 0.000 0.991 369 E CA 1.455 57.959 56.400 0.173 0.000 0.799 369 E CB -0.461 29.318 29.700 0.132 0.000 0.748 369 E HN 0.393 nan 8.360 nan 0.000 0.449 370 F N 1.675 121.646 119.950 0.034 0.000 2.102 370 F HA -0.194 4.335 4.527 0.003 0.000 0.298 370 F C 2.219 178.069 175.800 0.085 0.000 1.105 370 F CA 1.521 59.536 58.000 0.025 0.000 1.239 370 F CB -0.483 38.484 39.000 -0.055 0.000 0.991 370 F HN -0.047 nan 8.300 nan 0.000 0.474 371 A N 0.143 122.975 122.820 0.019 0.000 1.917 371 A HA -0.181 4.141 4.320 0.003 0.000 0.219 371 A C 2.345 179.927 177.584 -0.002 0.000 1.182 371 A CA 2.245 54.280 52.037 -0.003 0.000 0.633 371 A CB -1.506 17.547 19.000 0.089 0.000 0.819 371 A HN 0.325 nan 8.150 nan 0.000 0.448 372 V N 0.171 120.112 119.914 0.046 0.000 2.255 372 V HA -0.310 3.812 4.120 0.003 0.000 0.247 372 V C 2.490 178.567 176.094 -0.029 0.000 1.051 372 V CA 2.518 64.841 62.300 0.038 0.000 1.018 372 V CB -0.668 31.197 31.823 0.070 0.000 0.641 372 V HN 0.597 nan 8.190 nan 0.000 0.445 373 K N -1.075 119.287 120.400 -0.064 0.000 2.103 373 K HA -0.127 4.195 4.320 0.003 0.000 0.204 373 K C 2.105 178.616 176.600 -0.148 0.000 1.052 373 K CA 1.485 57.717 56.287 -0.091 0.000 0.945 373 K CB -0.295 32.167 32.500 -0.064 0.000 0.722 373 K HN 0.404 nan 8.250 nan 0.000 0.443 374 F N 2.972 122.647 119.950 -0.460 0.000 2.113 374 F HA -0.113 4.416 4.527 0.003 0.000 0.297 374 F C 1.659 177.296 175.800 -0.271 0.000 1.103 374 F CA 1.307 59.015 58.000 -0.487 0.000 1.248 374 F CB -0.229 38.268 39.000 -0.838 0.000 0.999 374 F HN -0.011 nan 8.300 nan 0.000 0.475 375 N N 0.738 119.351 118.700 -0.146 0.000 2.430 375 N HA -0.128 4.614 4.740 0.003 0.000 0.186 375 N C 1.797 177.195 175.510 -0.186 0.000 1.032 375 N CA 1.025 53.983 53.050 -0.154 0.000 0.893 375 N CB -0.628 37.848 38.487 -0.019 0.000 0.957 375 N HN 0.403 nan 8.380 nan 0.000 0.442 376 A N 0.426 123.138 122.820 -0.181 0.000 2.121 376 A HA 0.011 4.333 4.320 0.003 0.000 0.218 376 A C 2.113 179.578 177.584 -0.198 0.000 1.154 376 A CA 0.526 52.474 52.037 -0.148 0.000 0.679 376 A CB -0.412 18.520 19.000 -0.114 0.000 0.795 376 A HN 0.232 nan 8.150 nan 0.000 0.458 377 L N -0.713 120.322 121.223 -0.313 0.000 2.465 377 L HA -0.047 4.295 4.340 0.003 0.000 0.224 377 L C 0.117 176.784 176.870 -0.337 0.000 1.145 377 L CA 0.478 55.099 54.840 -0.365 0.000 0.834 377 L CB -0.616 41.118 42.059 -0.542 0.000 0.944 377 L HN 0.498 nan 8.230 nan 0.000 0.451 378 E N 0.407 120.448 120.200 -0.265 0.000 2.252 378 E HA -0.228 4.124 4.350 0.003 0.000 0.218 378 E C -0.374 176.141 176.600 -0.143 0.000 1.253 378 E CA -0.042 56.263 56.400 -0.158 0.000 0.705 378 E CB -1.453 28.199 29.700 -0.080 0.000 1.172 378 E HN 0.153 nan 8.360 nan 0.000 0.369 379 L N 1.538 122.625 121.223 -0.225 0.000 2.439 379 L HA 0.285 4.627 4.340 0.003 0.000 0.261 379 L C 0.759 177.617 176.870 -0.021 0.000 1.153 379 L CA 0.341 55.092 54.840 -0.149 0.000 0.808 379 L CB 0.845 42.737 42.059 -0.278 0.000 1.126 379 L HN 0.258 nan 8.230 nan 0.000 0.460 380 D N -1.412 119.012 120.400 0.040 0.000 2.553 380 D HA 0.252 4.894 4.640 0.003 0.000 0.249 380 D C 0.324 176.645 176.300 0.034 0.000 1.062 380 D CA -0.540 53.486 54.000 0.044 0.000 1.085 380 D CB 0.498 41.317 40.800 0.030 0.000 1.350 380 D HN 0.379 nan 8.370 nan 0.000 0.575 381 D N -0.186 120.267 120.400 0.089 0.000 2.126 381 D HA -0.236 4.406 4.640 0.003 0.000 0.190 381 D C 2.004 178.277 176.300 -0.045 0.000 1.001 381 D CA 2.555 56.603 54.000 0.080 0.000 0.841 381 D CB -0.497 40.579 40.800 0.461 0.000 0.949 381 D HN 0.532 nan 8.370 nan 0.000 0.446 382 S N 0.815 116.481 115.700 -0.056 0.000 2.383 382 S HA -0.177 4.295 4.470 0.003 0.000 0.229 382 S C 1.503 176.065 174.600 -0.063 0.000 1.030 382 S CA 1.219 59.301 58.200 -0.196 0.000 1.002 382 S CB -0.164 62.757 63.200 -0.465 0.000 0.829 382 S HN 0.156 nan 8.310 nan 0.000 0.467 383 D N 1.922 122.304 120.400 -0.028 0.000 2.110 383 D HA 0.083 4.725 4.640 0.003 0.000 0.202 383 D C 2.124 178.464 176.300 0.066 0.000 0.975 383 D CA 0.923 54.946 54.000 0.038 0.000 0.839 383 D CB -0.449 40.383 40.800 0.053 0.000 0.996 383 D HN 0.350 nan 8.370 nan 0.000 0.464 384 L N 1.202 122.433 121.223 0.014 0.000 2.042 384 L HA -0.195 4.147 4.340 0.003 0.000 0.210 384 L C 2.662 179.515 176.870 -0.029 0.000 1.076 384 L CA 1.165 56.049 54.840 0.073 0.000 0.749 384 L CB -0.511 41.559 42.059 0.018 0.000 0.893 384 L HN -0.027 nan 8.230 nan 0.000 0.432 385 A N 0.502 123.118 122.820 -0.341 0.000 1.892 385 A HA -0.223 4.099 4.320 0.003 0.000 0.218 385 A C 2.141 179.824 177.584 0.165 0.000 1.188 385 A CA 1.859 53.762 52.037 -0.224 0.000 0.631 385 A CB -0.571 18.331 19.000 -0.162 0.000 0.822 385 A HN 0.345 nan 8.150 nan 0.000 0.447 386 I N -1.704 118.970 120.570 0.173 0.000 2.286 386 I HA -0.144 4.028 4.170 0.003 0.000 0.245 386 I C 2.353 178.631 176.117 0.268 0.000 1.104 386 I CA 1.144 62.578 61.300 0.223 0.000 1.397 386 I CB -1.633 36.484 38.000 0.195 0.000 1.072 386 I HN 0.399 nan 8.210 nan 0.000 0.417 387 F N 3.265 123.291 119.950 0.128 0.000 2.065 387 F HA -0.240 4.289 4.527 0.003 0.000 0.298 387 F C 2.495 178.382 175.800 0.146 0.000 1.112 387 F CA 1.941 60.028 58.000 0.144 0.000 1.212 387 F CB -0.578 38.514 39.000 0.154 0.000 0.975 387 F HN 0.106 nan 8.300 nan 0.000 0.476 388 I N -0.982 119.576 120.570 -0.020 0.000 2.394 388 I HA -0.075 4.097 4.170 0.003 0.000 0.251 388 I C 2.295 178.422 176.117 0.017 0.000 1.136 388 I CA 1.440 62.668 61.300 -0.121 0.000 1.425 388 I CB -1.443 36.581 38.000 0.041 0.000 1.079 388 I HN 0.129 nan 8.210 nan 0.000 0.425 389 A N 1.620 124.539 122.820 0.165 0.000 1.933 389 A HA -0.081 4.241 4.320 0.003 0.000 0.218 389 A C 2.439 180.054 177.584 0.051 0.000 1.175 389 A CA 2.009 54.126 52.037 0.132 0.000 0.628 389 A CB -1.070 18.026 19.000 0.160 0.000 0.814 389 A HN 0.352 nan 8.150 nan 0.000 0.444 390 V N 0.280 120.217 119.914 0.038 0.000 2.295 390 V HA -0.287 3.835 4.120 0.003 0.000 0.246 390 V C 2.421 178.493 176.094 -0.038 0.000 1.049 390 V CA 2.101 64.419 62.300 0.030 0.000 1.024 390 V CB -0.638 31.239 31.823 0.090 0.000 0.648 390 V HN 0.591 nan 8.190 nan 0.000 0.447 391 I N -0.498 119.972 120.570 -0.166 0.000 2.264 391 I HA -0.283 3.889 4.170 0.003 0.000 0.248 391 I C 2.229 178.318 176.117 -0.047 0.000 1.111 391 I CA 1.830 63.035 61.300 -0.158 0.000 1.382 391 I CB -0.288 37.535 38.000 -0.294 0.000 1.060 391 I HN 0.270 nan 8.210 nan 0.000 0.418 392 I N -0.019 120.538 120.570 -0.021 0.000 2.315 392 I HA -0.215 3.957 4.170 0.003 0.000 0.248 392 I C 1.180 177.350 176.117 0.089 0.000 1.117 392 I CA 0.784 62.101 61.300 0.028 0.000 1.404 392 I CB -0.067 37.919 38.000 -0.025 0.000 1.071 392 I HN 0.120 nan 8.210 nan 0.000 0.419 393 L N 1.608 122.880 121.223 0.082 0.000 2.821 393 L HA 0.148 4.490 4.340 0.003 0.000 0.239 393 L C 0.197 177.109 176.870 0.069 0.000 1.391 393 L CA 0.571 55.474 54.840 0.106 0.000 1.231 393 L CB -1.313 40.809 42.059 0.106 0.000 1.598 393 L HN 0.061 nan 8.230 nan 0.000 0.428 394 S N 0.280 116.014 115.700 0.056 0.000 2.400 394 S HA 0.264 4.736 4.470 0.003 0.000 0.295 394 S C 1.454 176.067 174.600 0.022 0.000 1.113 394 S CA -0.358 57.862 58.200 0.033 0.000 1.064 394 S CB 1.308 64.521 63.200 0.022 0.000 0.990 394 S HN 0.620 nan 8.310 nan 0.000 0.502 395 G N 1.984 110.795 108.800 0.017 0.000 2.807 395 G HA2 -0.093 3.869 3.960 0.003 0.000 0.207 395 G HA3 -0.093 3.869 3.960 0.003 0.000 0.207 395 G C 0.707 175.596 174.900 -0.018 0.000 1.151 395 G CA 0.127 45.229 45.100 0.003 0.000 0.800 395 G HN 0.798 nan 8.290 nan 0.000 0.523 396 D N -0.401 119.983 120.400 -0.027 0.000 2.501 396 D HA 0.064 4.706 4.640 0.003 0.000 0.226 396 D C 0.283 176.524 176.300 -0.099 0.000 1.198 396 D CA -0.529 53.442 54.000 -0.050 0.000 0.830 396 D CB 0.368 41.148 40.800 -0.034 0.000 1.014 396 D HN -0.063 nan 8.370 nan 0.000 0.496 397 R N 1.548 121.973 120.500 -0.125 0.000 2.539 397 R HA 0.343 4.685 4.340 0.003 0.000 0.275 397 R C -2.385 173.712 176.300 -0.339 0.000 1.077 397 R CA -1.891 54.041 56.100 -0.280 0.000 1.097 397 R CB -0.550 29.604 30.300 -0.243 0.000 1.018 397 R HN 0.083 nan 8.270 nan 0.000 0.483 398 P HA 0.097 nan 4.420 nan 0.000 0.267 398 P C 0.544 177.690 177.300 -0.256 0.000 1.205 398 P CA 0.514 63.396 63.100 -0.364 0.000 0.765 398 P CB 0.568 32.035 31.700 -0.388 0.000 0.828 399 G N 1.914 110.643 108.800 -0.118 0.000 2.157 399 G HA2 -0.236 3.726 3.960 0.003 0.000 0.248 399 G HA3 -0.236 3.726 3.960 0.003 0.000 0.248 399 G C 0.033 174.910 174.900 -0.038 0.000 0.979 399 G CA -0.455 44.615 45.100 -0.050 0.000 0.650 399 G HN 0.446 nan 8.290 nan 0.000 0.529 400 L N -0.062 121.127 121.223 -0.057 0.000 2.461 400 L HA 0.330 4.671 4.340 0.003 0.000 0.272 400 L C 1.981 178.834 176.870 -0.028 0.000 1.197 400 L CA -0.235 54.584 54.840 -0.036 0.000 0.836 400 L CB 0.670 42.704 42.059 -0.040 0.000 1.105 400 L HN 0.111 nan 8.230 nan 0.000 0.477 401 L N 1.330 122.539 121.223 -0.023 0.000 2.388 401 L HA 0.146 4.488 4.340 0.003 0.000 0.209 401 L C 0.553 177.409 176.870 -0.022 0.000 1.061 401 L CA 0.382 55.209 54.840 -0.021 0.000 0.834 401 L CB 0.053 42.100 42.059 -0.020 0.000 1.029 401 L HN 0.600 nan 8.230 nan 0.000 0.473 402 N N -0.447 118.237 118.700 -0.025 0.000 2.762 402 N HA 0.156 4.898 4.740 0.003 0.000 0.252 402 N C 0.391 175.888 175.510 -0.021 0.000 1.269 402 N CA -0.087 52.949 53.050 -0.023 0.000 0.799 402 N CB 1.112 39.583 38.487 -0.027 0.000 1.173 402 N HN -0.211 nan 8.380 nan 0.000 0.516 403 V N 2.209 122.113 119.914 -0.017 0.000 2.490 403 V HA -0.188 3.934 4.120 0.003 0.000 0.250 403 V C 2.457 178.548 176.094 -0.005 0.000 1.061 403 V CA 1.433 63.726 62.300 -0.011 0.000 1.064 403 V CB -0.436 31.380 31.823 -0.012 0.000 0.670 403 V HN 0.596 nan 8.190 nan 0.000 0.461 404 K N 0.876 121.273 120.400 -0.006 0.000 1.987 404 K HA -0.203 4.119 4.320 0.003 0.000 0.216 404 K C 0.090 176.691 176.600 0.001 0.000 1.051 404 K CA 2.336 58.622 56.287 -0.001 0.000 0.942 404 K CB -1.337 31.161 32.500 -0.003 0.000 0.722 404 K HN 0.428 nan 8.250 nan 0.000 0.444 405 P HA -0.189 nan 4.420 nan 0.000 0.217 405 P C 1.573 178.878 177.300 0.008 0.000 1.148 405 P CA 1.572 64.670 63.100 -0.003 0.000 0.828 405 P CB -0.164 31.525 31.700 -0.018 0.000 0.783 406 I N 0.379 120.953 120.570 0.007 0.000 2.113 406 I HA -0.226 3.946 4.170 0.003 0.000 0.238 406 I C 2.632 178.771 176.117 0.038 0.000 1.070 406 I CA 1.682 62.998 61.300 0.026 0.000 1.332 406 I CB -0.828 37.185 38.000 0.022 0.000 1.044 406 I HN -0.041 nan 8.210 nan 0.000 0.402 407 E N 0.669 120.886 120.200 0.029 0.000 2.110 407 E HA -0.219 4.133 4.350 0.003 0.000 0.193 407 E C 1.708 178.331 176.600 0.037 0.000 0.988 407 E CA 1.161 57.581 56.400 0.034 0.000 0.804 407 E CB -0.135 29.580 29.700 0.026 0.000 0.745 407 E HN 0.469 nan 8.360 nan 0.000 0.458 408 D N 0.800 121.218 120.400 0.029 0.000 2.149 408 D HA -0.150 4.492 4.640 0.003 0.000 0.198 408 D C 1.985 178.308 176.300 0.038 0.000 0.990 408 D CA 0.925 54.943 54.000 0.029 0.000 0.839 408 D CB -0.120 40.692 40.800 0.019 0.000 0.948 408 D HN 0.228 nan 8.370 nan 0.000 0.460 409 I N 0.591 121.187 120.570 0.043 0.000 2.202 409 I HA -0.237 3.935 4.170 0.003 0.000 0.242 409 I C 2.649 178.807 176.117 0.068 0.000 1.091 409 I CA 0.842 62.175 61.300 0.056 0.000 1.368 409 I CB -0.233 37.808 38.000 0.068 0.000 1.058 409 I HN -0.035 nan 8.210 nan 0.000 0.410 410 Q N 0.684 120.526 119.800 0.071 0.000 2.135 410 Q HA -0.306 4.036 4.340 0.003 0.000 0.204 410 Q C 1.725 177.779 176.000 0.089 0.000 0.981 410 Q CA 2.292 58.144 55.803 0.082 0.000 0.856 410 Q CB -0.069 28.713 28.738 0.075 0.000 0.902 410 Q HN 0.470 nan 8.270 nan 0.000 0.425 411 D N -0.235 120.210 120.400 0.075 0.000 2.106 411 D HA -0.205 4.437 4.640 0.003 0.000 0.191 411 D C 1.641 177.986 176.300 0.076 0.000 0.997 411 D CA 1.701 55.748 54.000 0.077 0.000 0.834 411 D CB -0.163 40.671 40.800 0.057 0.000 0.956 411 D HN 0.308 nan 8.370 nan 0.000 0.448 412 N N -0.928 117.809 118.700 0.062 0.000 2.084 412 N HA -0.143 4.599 4.740 0.003 0.000 0.190 412 N C 1.993 177.545 175.510 0.070 0.000 1.030 412 N CA 0.636 53.718 53.050 0.054 0.000 0.849 412 N CB -0.040 38.474 38.487 0.044 0.000 1.012 412 N HN 0.180 nan 8.380 nan 0.000 0.423 413 L N 0.786 122.062 121.223 0.088 0.000 2.042 413 L HA -0.204 4.138 4.340 0.003 0.000 0.210 413 L C 2.319 179.274 176.870 0.141 0.000 1.076 413 L CA 0.963 55.870 54.840 0.112 0.000 0.749 413 L CB -0.475 41.654 42.059 0.117 0.000 0.893 413 L HN 0.280 nan 8.230 nan 0.000 0.432 414 L N -0.864 120.458 121.223 0.164 0.000 2.046 414 L HA -0.254 4.088 4.340 0.003 0.000 0.208 414 L C 2.756 179.710 176.870 0.140 0.000 1.077 414 L CA 1.353 56.346 54.840 0.254 0.000 0.747 414 L CB -0.493 41.737 42.059 0.285 0.000 0.896 414 L HN 0.334 nan 8.230 nan 0.000 0.432 415 Q N -0.512 119.326 119.800 0.063 0.000 2.084 415 Q HA -0.188 4.154 4.340 0.003 0.000 0.202 415 Q C 2.449 178.419 176.000 -0.050 0.000 0.978 415 Q CA 1.548 57.335 55.803 -0.027 0.000 0.844 415 Q CB -0.266 28.470 28.738 -0.003 0.000 0.898 415 Q HN 0.581 nan 8.270 nan 0.000 0.426 416 A N 0.844 123.672 122.820 0.013 0.000 1.930 416 A HA -0.158 4.164 4.320 0.003 0.000 0.217 416 A C 2.022 179.618 177.584 0.020 0.000 1.175 416 A CA 1.010 53.059 52.037 0.021 0.000 0.627 416 A CB -0.480 18.556 19.000 0.060 0.000 0.815 416 A HN 0.337 nan 8.150 nan 0.000 0.443 417 L N 0.200 121.461 121.223 0.064 0.000 2.093 417 L HA -0.104 4.238 4.340 0.003 0.000 0.208 417 L C 2.218 179.067 176.870 -0.035 0.000 1.085 417 L CA 2.648 57.557 54.840 0.115 0.000 0.755 417 L CB -0.632 41.613 42.059 0.309 0.000 0.904 417 L HN 0.615 nan 8.230 nan 0.000 0.435 418 E N -0.753 119.244 120.200 -0.337 0.000 2.051 418 E HA -0.266 4.086 4.350 0.003 0.000 0.192 418 E C 2.191 178.607 176.600 -0.308 0.000 0.991 418 E CA 1.514 57.488 56.400 -0.710 0.000 0.799 418 E CB -0.290 28.726 29.700 -1.140 0.000 0.748 418 E HN 0.428 nan 8.360 nan 0.000 0.449 419 L N 1.294 122.402 121.223 -0.191 0.000 2.046 419 L HA -0.190 4.152 4.340 0.003 0.000 0.208 419 L C 2.497 179.327 176.870 -0.067 0.000 1.077 419 L CA 2.069 56.844 54.840 -0.108 0.000 0.747 419 L CB -0.727 41.288 42.059 -0.073 0.000 0.896 419 L HN 0.212 nan 8.230 nan 0.000 0.432 420 Q N -0.243 119.531 119.800 -0.044 0.000 2.030 420 Q HA -0.210 4.132 4.340 0.003 0.000 0.204 420 Q C 2.102 178.110 176.000 0.013 0.000 0.986 420 Q CA 2.359 58.154 55.803 -0.014 0.000 0.843 420 Q CB -0.613 28.135 28.738 0.016 0.000 0.904 420 Q HN 0.608 nan 8.270 nan 0.000 0.420 421 L N -0.164 121.086 121.223 0.046 0.000 2.141 421 L HA -0.165 4.177 4.340 0.003 0.000 0.209 421 L C 2.451 179.375 176.870 0.090 0.000 1.094 421 L CA 1.417 56.336 54.840 0.131 0.000 0.763 421 L CB -0.398 41.727 42.059 0.111 0.000 0.908 421 L HN 0.232 nan 8.230 nan 0.000 0.437 422 K N 0.243 120.647 120.400 0.006 0.000 2.002 422 K HA -0.142 4.180 4.320 0.003 0.000 0.209 422 K C 2.096 178.690 176.600 -0.011 0.000 1.048 422 K CA 1.242 57.526 56.287 -0.005 0.000 0.930 422 K CB -0.170 32.305 32.500 -0.042 0.000 0.714 422 K HN 0.178 nan 8.250 nan 0.000 0.438 423 L N 0.672 121.875 121.223 -0.033 0.000 2.056 423 L HA -0.166 4.176 4.340 0.003 0.000 0.207 423 L C 2.146 178.960 176.870 -0.093 0.000 1.078 423 L CA 1.050 55.858 54.840 -0.054 0.000 0.749 423 L CB -0.384 41.641 42.059 -0.056 0.000 0.901 423 L HN 0.206 nan 8.230 nan 0.000 0.433 424 N N -1.325 117.297 118.700 -0.130 0.000 2.446 424 N HA -0.107 4.635 4.740 0.003 0.000 0.179 424 N C 0.330 175.515 175.510 -0.542 0.000 1.054 424 N CA 0.734 53.597 53.050 -0.312 0.000 0.905 424 N CB 0.282 38.562 38.487 -0.345 0.000 0.973 424 N HN 0.282 nan 8.380 nan 0.000 0.448 425 H N -1.455 117.588 119.070 -0.045 0.000 2.597 425 H HA 0.238 4.796 4.556 0.003 0.000 0.225 425 H C -1.940 173.369 175.328 -0.033 0.000 1.422 425 H CA -1.151 54.873 56.048 -0.041 0.000 1.335 425 H CB 1.434 31.169 29.762 -0.045 0.000 1.783 425 H HN 0.178 nan 8.280 nan 0.000 0.513 426 P HA -0.173 nan 4.420 nan 0.000 0.215 426 P C 1.534 178.849 177.300 0.025 0.000 1.157 426 P CA 1.236 64.347 63.100 0.018 0.000 0.874 426 P CB 0.578 32.274 31.700 -0.008 0.000 0.790 427 E N -0.710 119.507 120.200 0.028 0.000 2.502 427 E HA 0.014 4.366 4.350 0.003 0.000 0.194 427 E C 0.005 176.617 176.600 0.021 0.000 1.062 427 E CA 0.158 56.570 56.400 0.019 0.000 0.867 427 E CB -0.114 29.593 29.700 0.012 0.000 0.888 427 E HN -0.020 nan 8.360 nan 0.000 0.510 428 S N 0.475 116.196 115.700 0.035 0.000 2.567 428 S HA 0.161 4.633 4.470 0.003 0.000 0.262 428 S C -0.323 174.280 174.600 0.005 0.000 1.237 428 S CA -0.285 57.919 58.200 0.006 0.000 1.093 428 S CB 0.520 63.709 63.200 -0.017 0.000 1.095 428 S HN 0.091 nan 8.310 nan 0.000 0.489 429 S N 2.936 118.638 115.700 0.004 0.000 2.560 429 S HA 0.095 4.567 4.470 0.003 0.000 0.284 429 S C 0.576 175.184 174.600 0.013 0.000 1.327 429 S CA 0.194 58.401 58.200 0.012 0.000 1.055 429 S CB 0.120 63.326 63.200 0.009 0.000 0.868 429 S HN 0.786 nan 8.310 nan 0.000 0.506 430 Q N 1.047 120.869 119.800 0.037 0.000 2.437 430 Q HA -0.219 4.122 4.340 0.003 0.000 0.274 430 Q C 0.585 176.610 176.000 0.043 0.000 1.165 430 Q CA 0.585 56.422 55.803 0.057 0.000 0.925 430 Q CB -2.019 26.741 28.738 0.036 0.000 1.327 430 Q HN 0.742 nan 8.270 nan 0.000 0.505 431 L N -0.842 120.401 121.223 0.033 0.000 2.083 431 L HA -0.085 4.257 4.340 0.003 0.000 0.209 431 L C 1.803 178.700 176.870 0.044 0.000 1.083 431 L CA 1.949 56.776 54.840 -0.021 0.000 0.752 431 L CB -0.473 41.537 42.059 -0.081 0.000 0.899 431 L HN 0.351 nan 8.230 nan 0.000 0.433 432 F N 0.547 120.469 119.950 -0.048 0.000 2.069 432 F HA -0.218 4.310 4.527 0.002 0.000 0.298 432 F C 2.335 178.132 175.800 -0.006 0.000 1.113 432 F CA 1.617 59.606 58.000 -0.018 0.000 1.214 432 F CB -0.942 38.062 39.000 0.008 0.000 0.978 432 F HN 0.143 nan 8.300 nan 0.000 0.474 433 A N 0.304 123.097 122.820 -0.046 0.000 1.902 433 A HA -0.206 4.116 4.320 0.003 0.000 0.217 433 A C 2.270 179.781 177.584 -0.120 0.000 1.181 433 A CA 1.855 53.802 52.037 -0.151 0.000 0.623 433 A CB -0.699 18.281 19.000 -0.034 0.000 0.818 433 A HN 0.489 nan 8.150 nan 0.000 0.443 434 K N -0.931 119.423 120.400 -0.076 0.000 2.148 434 K HA -0.083 4.239 4.320 0.003 0.000 0.204 434 K C 1.859 178.409 176.600 -0.083 0.000 1.050 434 K CA 1.245 57.489 56.287 -0.072 0.000 0.942 434 K CB -0.320 32.132 32.500 -0.081 0.000 0.724 434 K HN 0.411 nan 8.250 nan 0.000 0.446 435 L N 1.344 122.494 121.223 -0.122 0.000 2.109 435 L HA -0.075 4.266 4.340 0.003 0.000 0.207 435 L C 1.794 178.642 176.870 -0.037 0.000 1.086 435 L CA 1.442 56.197 54.840 -0.143 0.000 0.760 435 L CB -0.264 41.668 42.059 -0.212 0.000 0.910 435 L HN 0.084 nan 8.230 nan 0.000 0.437 436 L N -1.106 120.059 121.223 -0.097 0.000 2.217 436 L HA -0.158 4.184 4.340 0.003 0.000 0.211 436 L C 2.506 179.389 176.870 0.021 0.000 1.107 436 L CA 0.916 55.731 54.840 -0.042 0.000 0.783 436 L CB -0.529 41.394 42.059 -0.227 0.000 0.919 436 L HN 0.377 nan 8.230 nan 0.000 0.442 437 Q N -0.132 119.668 119.800 -0.000 0.000 2.230 437 Q HA -0.181 4.161 4.340 0.003 0.000 0.202 437 Q C 1.896 177.950 176.000 0.091 0.000 0.963 437 Q CA 0.897 56.718 55.803 0.031 0.000 0.866 437 Q CB 0.065 28.810 28.738 0.011 0.000 0.931 437 Q HN 0.160 nan 8.270 nan 0.000 0.452 438 K N 0.406 120.889 120.400 0.138 0.000 2.442 438 K HA -0.022 4.300 4.320 0.003 0.000 0.198 438 K C 1.514 178.285 176.600 0.285 0.000 1.042 438 K CA 0.880 57.319 56.287 0.252 0.000 0.958 438 K CB 0.052 32.764 32.500 0.353 0.000 0.766 438 K HN 0.206 nan 8.250 nan 0.000 0.474 439 M N -0.835 118.897 119.600 0.219 0.000 2.394 439 M HA -0.113 4.369 4.480 0.003 0.000 0.264 439 M C 1.551 177.909 176.300 0.097 0.000 1.073 439 M CA 1.150 56.554 55.300 0.174 0.000 1.111 439 M CB -0.011 32.678 32.600 0.149 0.000 1.401 439 M HN 0.016 nan 8.290 nan 0.000 0.448 440 T N 0.559 115.167 114.554 0.091 0.000 2.788 440 T HA -0.137 4.215 4.350 0.003 0.000 0.268 440 T C 0.920 175.652 174.700 0.054 0.000 1.044 440 T CA 1.706 63.842 62.100 0.060 0.000 1.139 440 T CB -0.299 68.603 68.868 0.056 0.000 0.867 440 T HN 0.434 nan 8.240 nan 0.000 0.454 441 D N 0.762 121.221 120.400 0.099 0.000 2.103 441 D HA 0.056 4.698 4.640 0.003 0.000 0.199 441 D C 2.077 178.343 176.300 -0.057 0.000 0.978 441 D CA 0.528 54.590 54.000 0.103 0.000 0.829 441 D CB -0.250 40.731 40.800 0.301 0.000 0.981 441 D HN 0.218 nan 8.370 nan 0.000 0.464 442 L N 0.684 121.836 121.223 -0.118 0.000 1.989 442 L HA -0.154 4.188 4.340 0.003 0.000 0.211 442 L C 2.304 179.077 176.870 -0.161 0.000 1.071 442 L CA 1.241 55.887 54.840 -0.322 0.000 0.749 442 L CB -0.255 41.683 42.059 -0.203 0.000 0.890 442 L HN 0.067 nan 8.230 nan 0.000 0.431 443 R N -0.435 120.028 120.500 -0.061 0.000 2.285 443 R HA -0.187 4.155 4.340 0.003 0.000 0.213 443 R C 1.905 178.187 176.300 -0.031 0.000 1.068 443 R CA 0.888 56.972 56.100 -0.026 0.000 1.004 443 R CB -0.250 30.051 30.300 0.001 0.000 0.873 443 R HN 0.545 nan 8.270 nan 0.000 0.467 444 Q N 1.110 120.881 119.800 -0.049 0.000 2.165 444 Q HA -0.033 4.309 4.340 0.003 0.000 0.197 444 Q C 2.080 178.038 176.000 -0.070 0.000 0.952 444 Q CA 0.585 56.364 55.803 -0.040 0.000 0.848 444 Q CB 0.103 28.828 28.738 -0.020 0.000 0.931 444 Q HN 0.377 nan 8.270 nan 0.000 0.470 445 I N -2.028 118.459 120.570 -0.138 0.000 2.676 445 I HA -0.052 4.120 4.170 0.003 0.000 0.259 445 I C 1.490 177.502 176.117 -0.176 0.000 1.194 445 I CA 0.759 61.936 61.300 -0.205 0.000 1.473 445 I CB -0.015 37.763 38.000 -0.370 0.000 1.096 445 I HN -0.029 nan 8.210 nan 0.000 0.443 446 V N 1.087 120.947 119.914 -0.089 0.000 2.407 446 V HA -0.171 3.951 4.120 0.003 0.000 0.245 446 V C 2.553 178.659 176.094 0.019 0.000 1.041 446 V CA 2.350 64.667 62.300 0.029 0.000 1.040 446 V CB -1.039 30.815 31.823 0.052 0.000 0.671 446 V HN 0.527 nan 8.190 nan 0.000 0.455 447 T N 0.697 115.247 114.554 -0.007 0.000 2.821 447 T HA -0.203 4.149 4.350 0.003 0.000 0.267 447 T C 1.710 176.409 174.700 -0.002 0.000 1.046 447 T CA 1.752 63.849 62.100 -0.005 0.000 1.139 447 T CB -0.238 68.627 68.868 -0.006 0.000 0.871 447 T HN 0.832 nan 8.240 nan 0.000 0.454 448 E N 0.329 120.524 120.200 -0.007 0.000 2.482 448 E HA -0.130 4.222 4.350 0.003 0.000 0.196 448 E C 1.798 178.402 176.600 0.007 0.000 1.047 448 E CA 0.700 57.093 56.400 -0.011 0.000 0.869 448 E CB -0.209 29.477 29.700 -0.023 0.000 0.836 448 E HN 0.680 nan 8.360 nan 0.000 0.520 449 H N 0.818 119.845 119.070 -0.072 0.000 2.384 449 H HA -0.014 4.544 4.556 0.003 0.000 0.300 449 H C 2.077 177.420 175.328 0.025 0.000 1.057 449 H CA 1.795 57.818 56.048 -0.042 0.000 1.370 449 H CB 0.177 29.902 29.762 -0.062 0.000 1.417 449 H HN 0.142 nan 8.280 nan 0.000 0.527 450 V N 0.218 120.124 119.914 -0.013 0.000 2.515 450 V HA -0.191 3.931 4.120 0.003 0.000 0.250 450 V C 1.593 177.644 176.094 -0.073 0.000 1.058 450 V CA 1.747 64.010 62.300 -0.062 0.000 1.064 450 V CB -0.952 30.844 31.823 -0.044 0.000 0.675 450 V HN 0.697 nan 8.190 nan 0.000 0.461 451 Q N -0.305 119.461 119.800 -0.057 0.000 2.265 451 Q HA 0.241 4.583 4.340 0.003 0.000 0.217 451 Q C 1.397 177.355 176.000 -0.071 0.000 0.916 451 Q CA 0.284 56.055 55.803 -0.052 0.000 0.948 451 Q CB 0.473 29.191 28.738 -0.035 0.000 1.020 451 Q HN 0.560 nan 8.270 nan 0.000 0.462 452 L N -0.525 120.636 121.223 -0.104 0.000 2.730 452 L HA 0.183 4.525 4.340 0.003 0.000 0.236 452 L C 1.143 177.928 176.870 -0.142 0.000 1.061 452 L CA 0.428 55.202 54.840 -0.111 0.000 0.898 452 L CB 0.246 42.258 42.059 -0.078 0.000 1.270 452 L HN 0.309 nan 8.230 nan 0.000 0.500 453 L N 0.195 121.340 121.223 -0.129 0.000 2.291 453 L HA -0.012 4.330 4.340 0.003 0.000 0.214 453 L C 2.509 179.338 176.870 -0.069 0.000 1.120 453 L CA 1.281 56.079 54.840 -0.070 0.000 0.799 453 L CB -0.563 41.508 42.059 0.020 0.000 0.925 453 L HN 0.279 nan 8.230 nan 0.000 0.446 454 Q N -0.965 118.793 119.800 -0.070 0.000 2.020 454 Q HA -0.161 4.181 4.340 0.003 0.000 0.202 454 Q C 2.239 178.189 176.000 -0.083 0.000 0.982 454 Q CA 1.702 57.471 55.803 -0.056 0.000 0.838 454 Q CB -0.259 28.450 28.738 -0.048 0.000 0.899 454 Q HN 0.343 nan 8.270 nan 0.000 0.423 455 V N 1.030 120.875 119.914 -0.116 0.000 2.568 455 V HA -0.249 3.873 4.120 0.003 0.000 0.253 455 V C 2.035 178.010 176.094 -0.198 0.000 1.072 455 V CA 1.469 63.681 62.300 -0.146 0.000 1.084 455 V CB -0.479 31.242 31.823 -0.170 0.000 0.676 455 V HN 0.346 nan 8.190 nan 0.000 0.469 456 I N -0.434 119.990 120.570 -0.243 0.000 2.500 456 I HA -0.122 4.050 4.170 0.003 0.000 0.252 456 I C 2.250 178.276 176.117 -0.152 0.000 1.142 456 I CA 1.003 62.116 61.300 -0.312 0.000 1.451 456 I CB -0.174 37.518 38.000 -0.513 0.000 1.093 456 I HN 0.167 nan 8.210 nan 0.000 0.430 457 K N 1.627 121.976 120.400 -0.084 0.000 2.611 457 K HA -0.043 4.279 4.320 0.003 0.000 0.193 457 K C 0.398 176.980 176.600 -0.030 0.000 1.026 457 K CA 0.702 56.975 56.287 -0.024 0.000 1.063 457 K CB 0.084 32.583 32.500 -0.001 0.000 0.839 457 K HN 0.192 nan 8.250 nan 0.000 0.505 458 K N -0.131 120.233 120.400 -0.059 0.000 2.934 458 K HA 0.093 4.415 4.320 0.003 0.000 0.210 458 K C -0.664 175.902 176.600 -0.057 0.000 1.122 458 K CA -0.264 55.993 56.287 -0.050 0.000 1.033 458 K CB 1.482 33.946 32.500 -0.059 0.000 0.779 458 K HN 0.015 nan 8.250 nan 0.000 0.459 467 P HA -0.039 nan 4.420 nan 0.000 0.217 467 P C 1.625 178.935 177.300 0.016 0.000 1.150 467 P CA 1.071 64.218 63.100 0.079 0.000 0.832 467 P CB 0.102 31.865 31.700 0.105 0.000 0.787 468 L N -1.123 120.115 121.223 0.025 0.000 2.056 468 L HA -0.148 4.194 4.340 0.003 0.000 0.207 468 L C 2.175 179.059 176.870 0.023 0.000 1.078 468 L CA 1.608 56.461 54.840 0.022 0.000 0.749 468 L CB -1.897 40.181 42.059 0.032 0.000 0.901 468 L HN -0.029 nan 8.230 nan 0.000 0.433 469 L N -2.510 118.735 121.223 0.036 0.000 2.201 469 L HA -0.081 4.261 4.340 0.003 0.000 0.212 469 L C 2.381 179.321 176.870 0.116 0.000 1.105 469 L CA 1.338 56.259 54.840 0.134 0.000 0.775 469 L CB -1.479 40.665 42.059 0.141 0.000 0.913 469 L HN 0.158 nan 8.230 nan 0.000 0.440 470 Q N 0.738 120.524 119.800 -0.024 0.000 2.170 470 Q HA -0.243 4.099 4.340 0.003 0.000 0.203 470 Q C 2.221 178.241 176.000 0.032 0.000 0.976 470 Q CA 1.887 57.683 55.803 -0.013 0.000 0.858 470 Q CB -0.203 28.506 28.738 -0.048 0.000 0.907 470 Q HN 0.681 nan 8.270 nan 0.000 0.433 471 E N -0.732 119.476 120.200 0.013 0.000 2.170 471 E HA 0.039 4.391 4.350 0.003 0.000 0.191 471 E C 1.595 178.163 176.600 -0.054 0.000 0.981 471 E CA 0.703 57.098 56.400 -0.008 0.000 0.830 471 E CB -0.060 29.633 29.700 -0.011 0.000 0.775 471 E HN 0.515 nan 8.360 nan 0.000 0.470 472 I N -0.522 119.999 120.570 -0.082 0.000 2.286 472 I HA -0.185 3.987 4.170 0.003 0.000 0.245 472 I C 0.403 176.220 176.117 -0.500 0.000 1.104 472 I CA 0.825 61.943 61.300 -0.303 0.000 1.397 472 I CB -0.026 37.737 38.000 -0.394 0.000 1.072 472 I HN 0.046 nan 8.210 nan 0.000 0.417 473 Y N 1.947 122.230 120.300 -0.028 0.000 2.827 473 Y HA 0.399 4.951 4.550 0.003 0.000 0.373 473 Y C 0.343 176.236 175.900 -0.012 0.000 1.198 473 Y CA -0.850 57.230 58.100 -0.032 0.000 1.589 473 Y CB -0.411 38.032 38.460 -0.028 0.000 1.682 473 Y HN -0.014 nan 8.280 nan 0.000 0.506 474 K N 0.000 120.416 120.400 0.027 0.000 2.780 474 K HA 0.000 4.322 4.320 0.003 0.000 0.191 474 K CA 0.000 56.313 56.287 0.044 0.000 0.838 474 K CB 0.000 32.546 32.500 0.077 0.000 1.064 474 K HN 0.000 nan 8.250 nan 0.000 0.543