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 2q5p_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKXXXXSP FVIYDMNSLM DATA SEQUENCE MGEXXXXFKH ITXXXXXXXX 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 XXXXXXXXLH PLLQEIYKD 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 0.000 176.598 176.600 -0.003 0.000 1.382 207 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 207 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 208 S N -0.077 115.619 115.700 -0.007 0.000 2.561 208 S HA 0.179 4.649 4.470 -0.000 0.000 0.225 208 S C 1.885 176.483 174.600 -0.004 0.000 0.977 208 S CA 0.417 58.611 58.200 -0.009 0.000 0.926 208 S CB 0.393 63.584 63.200 -0.015 0.000 0.769 208 S HN 0.436 nan 8.310 nan 0.000 0.533 209 A N 1.655 124.474 122.820 -0.002 0.000 2.067 209 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 209 A C 1.704 179.292 177.584 0.007 0.000 1.156 209 A CA 1.025 53.063 52.037 0.002 0.000 0.683 209 A CB -0.320 18.680 19.000 0.001 0.000 0.808 209 A HN 0.423 nan 8.150 nan 0.000 0.455 210 D N -0.085 120.318 120.400 0.006 0.000 2.213 210 D HA 0.013 4.653 4.640 -0.000 0.000 0.205 210 D C 1.839 178.149 176.300 0.016 0.000 0.961 210 D CA 0.595 54.600 54.000 0.008 0.000 0.853 210 D CB -0.135 40.667 40.800 0.003 0.000 0.967 210 D HN 0.417 nan 8.370 nan 0.000 0.496 211 L N 0.399 121.630 121.223 0.014 0.000 2.156 211 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 211 L C 2.250 179.137 176.870 0.029 0.000 1.095 211 L CA 0.682 55.535 54.840 0.021 0.000 0.770 211 L CB -0.111 41.952 42.059 0.007 0.000 0.914 211 L HN -0.089 nan 8.230 nan 0.000 0.439 212 R N 0.187 120.699 120.500 0.021 0.000 2.148 212 R HA 0.000 4.340 4.340 -0.000 0.000 0.223 212 R C 2.186 178.512 176.300 0.044 0.000 1.088 212 R CA 1.164 57.279 56.100 0.024 0.000 0.985 212 R CB -0.718 29.588 30.300 0.010 0.000 0.880 212 R HN 0.323 nan 8.270 nan 0.000 0.451 213 A N 1.330 124.177 122.820 0.044 0.000 1.840 213 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 213 A C 2.151 179.793 177.584 0.096 0.000 1.198 213 A CA 0.837 52.909 52.037 0.059 0.000 0.608 213 A CB -0.639 18.380 19.000 0.032 0.000 0.839 213 A HN 0.186 nan 8.150 nan 0.000 0.443 214 L N 0.225 121.495 121.223 0.079 0.000 1.997 214 L HA -0.216 4.124 4.340 -0.000 0.000 0.216 214 L C 2.702 179.674 176.870 0.169 0.000 1.074 214 L CA 2.558 57.467 54.840 0.116 0.000 0.763 214 L CB -1.108 41.000 42.059 0.081 0.000 0.890 214 L HN 0.408 nan 8.230 nan 0.000 0.434 215 A N -0.927 121.970 122.820 0.127 0.000 1.903 215 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 215 A C 2.399 180.085 177.584 0.170 0.000 1.191 215 A CA 2.325 54.441 52.037 0.131 0.000 0.638 215 A CB -0.709 18.337 19.000 0.078 0.000 0.823 215 A HN 0.428 nan 8.150 nan 0.000 0.451 216 K N -0.860 119.636 120.400 0.160 0.000 2.057 216 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 216 K C 1.908 178.652 176.600 0.241 0.000 1.050 216 K CA 1.947 58.346 56.287 0.187 0.000 0.935 216 K CB -0.797 31.784 32.500 0.135 0.000 0.715 216 K HN 0.733 nan 8.250 nan 0.000 0.439 217 H N 0.569 119.716 119.070 0.129 0.000 2.319 217 H HA -0.044 4.512 4.556 0.000 0.000 0.297 217 H C 1.956 177.375 175.328 0.152 0.000 1.097 217 H CA 2.273 58.389 56.048 0.114 0.000 1.285 217 H CB -0.194 29.613 29.762 0.075 0.000 1.368 217 H HN 0.079 nan 8.280 nan 0.000 0.495 218 L N -1.018 120.312 121.223 0.178 0.000 2.093 218 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 218 L C 2.264 179.319 176.870 0.308 0.000 1.085 218 L CA 1.392 56.362 54.840 0.217 0.000 0.755 218 L CB -0.607 41.624 42.059 0.286 0.000 0.904 218 L HN 0.343 nan 8.230 nan 0.000 0.435 219 Y N 1.262 121.644 120.300 0.136 0.000 2.145 219 Y HA -0.293 4.257 4.550 -0.000 0.000 0.286 219 Y C 2.304 178.298 175.900 0.156 0.000 1.145 219 Y CA 1.724 59.888 58.100 0.106 0.000 1.148 219 Y CB -0.273 38.216 38.460 0.049 0.000 0.981 219 Y HN 0.194 nan 8.280 nan 0.000 0.507 220 D N -0.477 119.979 120.400 0.094 0.000 2.116 220 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 220 D C 2.339 178.604 176.300 -0.059 0.000 0.998 220 D CA 1.985 55.975 54.000 -0.017 0.000 0.836 220 D CB -0.368 40.453 40.800 0.036 0.000 0.951 220 D HN 0.382 nan 8.370 nan 0.000 0.449 221 S N -0.501 115.183 115.700 -0.028 0.000 2.368 221 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 221 S C 1.878 176.570 174.600 0.154 0.000 1.029 221 S CA 0.545 58.758 58.200 0.022 0.000 0.988 221 S CB -0.496 62.690 63.200 -0.023 0.000 0.838 221 S HN 0.386 nan 8.310 nan 0.000 0.462 222 Y N 2.174 122.545 120.300 0.119 0.000 2.165 222 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 222 Y C 1.949 177.822 175.900 -0.045 0.000 1.155 222 Y CA 1.276 59.377 58.100 0.003 0.000 1.164 222 Y CB -0.241 38.193 38.460 -0.043 0.000 0.978 222 Y HN 0.101 nan 8.280 nan 0.000 0.513 223 I N 1.087 121.658 120.570 0.003 0.000 2.226 223 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 223 I C 2.401 178.447 176.117 -0.119 0.000 1.100 223 I CA 1.612 62.842 61.300 -0.117 0.000 1.374 223 I CB -1.273 36.570 38.000 -0.263 0.000 1.057 223 I HN 0.310 nan 8.210 nan 0.000 0.413 224 K N 0.346 120.676 120.400 -0.117 0.000 2.097 224 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 224 K C 2.182 178.658 176.600 -0.206 0.000 1.050 224 K CA 1.544 57.756 56.287 -0.125 0.000 0.938 224 K CB 0.174 32.615 32.500 -0.098 0.000 0.718 224 K HN 0.134 nan 8.250 nan 0.000 0.442 225 S N -0.308 115.184 115.700 -0.346 0.000 2.425 225 S HA 0.096 4.566 4.470 -0.000 0.000 0.225 225 S C -0.148 173.958 174.600 -0.823 0.000 1.024 225 S CA 0.351 58.158 58.200 -0.654 0.000 0.951 225 S CB 0.100 62.731 63.200 -0.949 0.000 0.796 225 S HN 0.129 nan 8.310 nan 0.000 0.498 226 F N 1.284 121.046 119.950 -0.314 0.000 2.427 226 F HA 0.424 4.951 4.527 -0.000 0.000 0.348 226 F C -1.966 173.695 175.800 -0.232 0.000 1.125 226 F CA -2.484 55.317 58.000 -0.331 0.000 0.989 226 F CB 1.036 39.692 39.000 -0.573 0.000 1.165 226 F HN -0.090 nan 8.300 nan 0.000 0.442 227 P HA -0.123 nan 4.420 nan 0.000 0.214 227 P C 0.207 177.518 177.300 0.018 0.000 1.162 227 P CA 0.837 63.936 63.100 -0.002 0.000 0.874 227 P CB 0.411 32.114 31.700 0.006 0.000 0.784 228 L N 1.463 122.705 121.223 0.031 0.000 2.302 228 L HA 0.239 4.579 4.340 -0.000 0.000 0.285 228 L C 0.389 177.277 176.870 0.030 0.000 1.090 228 L CA -0.378 54.486 54.840 0.040 0.000 0.866 228 L CB -0.614 41.476 42.059 0.052 0.000 1.244 228 L HN -0.010 nan 8.230 nan 0.000 0.435 229 T N 0.254 114.841 114.554 0.055 0.000 2.766 229 T HA 0.143 4.493 4.350 -0.000 0.000 0.295 229 T C 1.162 175.938 174.700 0.127 0.000 1.024 229 T CA -0.197 61.967 62.100 0.107 0.000 1.018 229 T CB 0.816 69.786 68.868 0.170 0.000 1.002 229 T HN 0.639 nan 8.240 nan 0.000 0.532 230 K N 0.509 121.017 120.400 0.180 0.000 2.057 230 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 230 K C 2.494 179.170 176.600 0.127 0.000 1.049 230 K CA 1.241 57.618 56.287 0.150 0.000 0.931 230 K CB -0.898 31.701 32.500 0.166 0.000 0.714 230 K HN 0.729 nan 8.250 nan 0.000 0.440 231 A N 1.732 124.636 122.820 0.140 0.000 1.892 231 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 231 A C 1.984 179.624 177.584 0.093 0.000 1.188 231 A CA 1.896 54.001 52.037 0.113 0.000 0.631 231 A CB -0.489 18.588 19.000 0.128 0.000 0.822 231 A HN 0.319 nan 8.150 nan 0.000 0.447 232 K N -0.666 119.792 120.400 0.097 0.000 2.032 232 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 232 K C 2.372 179.018 176.600 0.078 0.000 1.048 232 K CA 1.250 57.585 56.287 0.080 0.000 0.927 232 K CB -0.364 32.181 32.500 0.076 0.000 0.712 232 K HN 0.465 nan 8.250 nan 0.000 0.441 233 A N 1.376 124.249 122.820 0.089 0.000 1.898 233 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 233 A C 2.112 179.750 177.584 0.091 0.000 1.181 233 A CA 1.329 53.424 52.037 0.097 0.000 0.620 233 A CB -0.298 18.767 19.000 0.107 0.000 0.819 233 A HN 0.102 nan 8.150 nan 0.000 0.442 234 R N 0.040 120.590 120.500 0.084 0.000 2.081 234 R HA 0.009 4.349 4.340 -0.000 0.000 0.235 234 R C 2.400 178.731 176.300 0.050 0.000 1.131 234 R CA 1.495 57.636 56.100 0.069 0.000 0.960 234 R CB -1.219 29.120 30.300 0.065 0.000 0.856 234 R HN 0.500 nan 8.270 nan 0.000 0.436 235 A N 0.717 123.567 122.820 0.050 0.000 1.873 235 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 235 A C 2.243 179.844 177.584 0.028 0.000 1.193 235 A CA 1.955 54.014 52.037 0.037 0.000 0.629 235 A CB -0.803 18.221 19.000 0.041 0.000 0.826 235 A HN 0.271 nan 8.150 nan 0.000 0.447 236 I N -0.505 120.088 120.570 0.038 0.000 2.264 236 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 236 I C 2.284 178.400 176.117 -0.002 0.000 1.111 236 I CA 1.149 62.466 61.300 0.029 0.000 1.382 236 I CB -0.274 37.761 38.000 0.058 0.000 1.060 236 I HN 0.285 nan 8.210 nan 0.000 0.418 237 L N -0.042 121.189 121.223 0.013 0.000 2.217 237 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 237 L C 1.798 178.637 176.870 -0.051 0.000 1.107 237 L CA 1.394 56.220 54.840 -0.023 0.000 0.783 237 L CB -0.494 41.598 42.059 0.055 0.000 0.919 237 L HN 0.409 nan 8.230 nan 0.000 0.442 238 T N -3.349 111.192 114.554 -0.021 0.000 3.228 238 T HA 0.439 4.789 4.350 -0.000 0.000 0.278 238 T C 0.712 175.398 174.700 -0.023 0.000 1.014 238 T CA 0.028 62.116 62.100 -0.020 0.000 0.904 238 T CB 0.461 69.329 68.868 0.001 0.000 1.110 238 T HN 0.299 nan 8.240 nan 0.000 0.541 239 G N 1.206 109.987 108.800 -0.032 0.000 3.341 239 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.374 239 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.374 239 G C -0.666 174.228 174.900 -0.009 0.000 0.885 239 G CA -0.125 44.960 45.100 -0.025 0.000 0.740 239 G HN 0.764 nan 8.290 nan 0.000 0.390 246 P HA 0.301 nan 4.420 nan 0.000 0.272 246 P C -0.523 176.880 177.300 0.172 0.000 1.223 246 P CA -0.368 62.813 63.100 0.135 0.000 0.784 246 P CB 0.175 31.968 31.700 0.156 0.000 0.923 247 F N 2.051 122.057 119.950 0.093 0.000 2.529 247 F HA 0.166 4.693 4.527 -0.000 0.000 0.365 247 F C -0.125 175.780 175.800 0.175 0.000 1.102 247 F CA 0.009 58.072 58.000 0.106 0.000 1.271 247 F CB 0.634 39.680 39.000 0.077 0.000 1.120 247 F HN 0.023 nan 8.300 nan 0.000 0.579 248 V N 7.834 127.536 119.914 -0.353 0.000 2.398 248 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 248 V C -0.060 176.013 176.094 -0.035 0.000 1.026 248 V CA -0.749 61.560 62.300 0.015 0.000 0.868 248 V CB 1.479 33.366 31.823 0.105 0.000 0.982 248 V HN 0.528 nan 8.190 nan 0.000 0.443 249 I N 5.853 126.495 120.570 0.119 0.000 2.328 249 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 249 I C 0.253 176.266 176.117 -0.173 0.000 1.012 249 I CA -0.197 61.035 61.300 -0.113 0.000 1.195 249 I CB 0.797 38.761 38.000 -0.060 0.000 1.350 249 I HN 0.838 nan 8.210 nan 0.000 0.464 250 Y N 3.104 123.234 120.300 -0.283 0.000 2.423 250 Y HA 0.438 4.988 4.550 -0.000 0.000 0.257 250 Y C -0.022 175.766 175.900 -0.186 0.000 1.087 250 Y CA -0.676 57.340 58.100 -0.139 0.000 1.258 250 Y CB 0.259 38.698 38.460 -0.035 0.000 1.237 250 Y HN 0.475 nan 8.280 nan 0.000 0.517 251 D N -1.399 118.502 120.400 -0.832 0.000 2.692 251 D HA 0.129 4.769 4.640 -0.000 0.000 0.303 251 D C 0.749 176.678 176.300 -0.618 0.000 1.278 251 D CA -0.621 53.119 54.000 -0.433 0.000 0.852 251 D CB 0.421 41.158 40.800 -0.104 0.000 1.375 251 D HN -0.108 nan 8.370 nan 0.000 0.453 252 M N 0.208 119.744 119.600 -0.106 0.000 2.108 252 M HA -0.102 4.378 4.480 -0.000 0.000 0.261 252 M C 1.435 177.651 176.300 -0.140 0.000 1.066 252 M CA 1.425 56.701 55.300 -0.040 0.000 1.107 252 M CB -1.437 31.203 32.600 0.068 0.000 1.356 252 M HN 0.472 nan 8.290 nan 0.000 0.406 253 N N 0.524 119.131 118.700 -0.154 0.000 2.188 253 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 253 N C 1.795 177.220 175.510 -0.141 0.000 1.018 253 N CA 1.759 54.740 53.050 -0.116 0.000 0.858 253 N CB -0.121 38.331 38.487 -0.059 0.000 0.989 253 N HN 0.458 nan 8.380 nan 0.000 0.426 254 S N 0.364 115.871 115.700 -0.322 0.000 2.428 254 S HA 0.007 4.477 4.470 -0.000 0.000 0.230 254 S C 2.088 176.662 174.600 -0.043 0.000 1.014 254 S CA 0.225 58.291 58.200 -0.224 0.000 0.957 254 S CB -0.401 62.401 63.200 -0.664 0.000 0.784 254 S HN 0.265 nan 8.310 nan 0.000 0.499 255 L N 0.634 121.715 121.223 -0.237 0.000 2.005 255 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 255 L C 2.790 179.639 176.870 -0.036 0.000 1.072 255 L CA 2.048 56.804 54.840 -0.141 0.000 0.744 255 L CB -0.444 41.489 42.059 -0.210 0.000 0.895 255 L HN 0.429 nan 8.230 nan 0.000 0.433 256 M N -0.590 118.981 119.600 -0.047 0.000 2.106 256 M HA -0.342 4.138 4.480 -0.000 0.000 0.259 256 M C 2.331 178.618 176.300 -0.020 0.000 1.068 256 M CA 2.326 57.610 55.300 -0.027 0.000 1.100 256 M CB -0.158 32.426 32.600 -0.026 0.000 1.351 256 M HN 0.409 nan 8.290 nan 0.000 0.404 257 M N 0.252 119.851 119.600 -0.002 0.000 2.175 257 M HA 0.037 4.517 4.480 -0.000 0.000 0.264 257 M C 0.944 177.114 176.300 -0.216 0.000 1.063 257 M CA 1.183 56.468 55.300 -0.026 0.000 1.119 257 M CB -0.554 32.114 32.600 0.113 0.000 1.377 257 M HN 0.276 nan 8.290 nan 0.000 0.415 258 G N 1.571 110.242 108.800 -0.215 0.000 2.224 258 G HA2 0.363 4.323 3.960 -0.000 0.000 0.239 258 G HA3 0.363 4.323 3.960 -0.000 0.000 0.239 258 G C -0.477 174.358 174.900 -0.108 0.000 1.240 258 G CA 0.515 45.376 45.100 -0.399 0.000 0.896 258 G HN 0.747 nan 8.290 nan 0.000 0.496 265 K N -0.361 119.929 120.400 -0.184 0.000 2.358 265 K HA 0.088 4.408 4.320 -0.000 0.000 0.200 265 K C 0.676 176.949 176.600 -0.545 0.000 1.030 265 K CA 0.261 56.343 56.287 -0.341 0.000 1.097 265 K CB 0.189 32.522 32.500 -0.277 0.000 0.862 265 K HN 0.761 nan 8.250 nan 0.000 0.534 266 H N -0.687 118.043 119.070 -0.566 0.000 2.586 266 H HA 0.194 4.750 4.556 -0.000 0.000 0.273 266 H C 0.516 175.725 175.328 -0.198 0.000 0.997 266 H CA -0.574 55.189 56.048 -0.474 0.000 1.177 266 H CB -0.437 29.034 29.762 -0.485 0.000 1.471 266 H HN 0.042 nan 8.280 nan 0.000 0.538 267 I N 0.171 120.439 120.570 -0.504 0.000 2.347 267 I HA 0.352 4.522 4.170 -0.000 0.000 0.294 267 I C -0.125 175.900 176.117 -0.153 0.000 1.090 267 I CA -0.286 60.827 61.300 -0.313 0.000 1.314 267 I CB 1.042 38.846 38.000 -0.328 0.000 1.423 267 I HN 0.125 nan 8.210 nan 0.000 0.503 278 A N 0.287 122.925 122.820 -0.302 0.000 1.908 278 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 278 A C 2.091 179.267 177.584 -0.680 0.000 1.181 278 A CA 2.320 54.043 52.037 -0.522 0.000 0.627 278 A CB -0.440 18.131 19.000 -0.715 0.000 0.818 278 A HN 0.902 nan 8.150 nan 0.000 0.445 279 I N -0.533 119.675 120.570 -0.604 0.000 2.202 279 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 279 I C 2.589 178.624 176.117 -0.138 0.000 1.091 279 I CA 1.531 62.616 61.300 -0.358 0.000 1.368 279 I CB -0.338 37.535 38.000 -0.212 0.000 1.058 279 I HN 0.212 nan 8.210 nan 0.000 0.410 280 R N 0.173 120.592 120.500 -0.134 0.000 2.105 280 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 280 R C 2.268 178.502 176.300 -0.110 0.000 1.135 280 R CA 1.491 57.546 56.100 -0.076 0.000 0.967 280 R CB -0.508 29.752 30.300 -0.068 0.000 0.861 280 R HN 0.341 nan 8.270 nan 0.000 0.442 281 I N -0.448 120.035 120.570 -0.145 0.000 2.233 281 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 281 I C 2.089 178.086 176.117 -0.199 0.000 1.093 281 I CA 1.035 62.236 61.300 -0.164 0.000 1.380 281 I CB -0.225 37.710 38.000 -0.110 0.000 1.067 281 I HN 0.092 nan 8.210 nan 0.000 0.413 282 F N 1.708 121.462 119.950 -0.327 0.000 2.134 282 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 282 F C 2.636 178.262 175.800 -0.291 0.000 1.097 282 F CA 1.977 59.759 58.000 -0.363 0.000 1.264 282 F CB -0.461 38.391 39.000 -0.247 0.000 1.001 282 F HN 0.044 nan 8.300 nan 0.000 0.479 283 Q N 0.203 119.768 119.800 -0.392 0.000 2.096 283 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 283 Q C 2.408 178.102 176.000 -0.511 0.000 0.982 283 Q CA 1.934 57.462 55.803 -0.459 0.000 0.850 283 Q CB -0.840 27.804 28.738 -0.157 0.000 0.901 283 Q HN 0.515 nan 8.270 nan 0.000 0.422 284 G N 0.104 108.533 108.800 -0.618 0.000 2.418 284 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 284 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 284 G C 1.447 176.079 174.900 -0.447 0.000 1.158 284 G CA 0.936 45.441 45.100 -0.991 0.000 0.771 284 G HN 0.504 nan 8.290 nan 0.000 0.545 285 C N 1.047 120.128 119.300 -0.364 0.000 2.429 285 C HA -0.054 4.406 4.460 -0.000 0.000 0.277 285 C C 3.072 177.940 174.990 -0.203 0.000 1.262 285 C CA 1.230 60.132 59.018 -0.193 0.000 1.733 285 C CB -0.912 26.762 27.740 -0.109 0.000 2.010 285 C HN 0.753 nan 8.230 nan 0.000 0.483 286 Q N -0.189 119.346 119.800 -0.441 0.000 2.083 286 Q HA -0.179 4.161 4.340 -0.000 0.000 0.198 286 Q C 2.070 177.896 176.000 -0.291 0.000 0.969 286 Q CA 1.525 57.058 55.803 -0.450 0.000 0.838 286 Q CB -0.854 27.399 28.738 -0.808 0.000 0.900 286 Q HN 0.590 nan 8.270 nan 0.000 0.436 287 F N 1.997 121.707 119.950 -0.401 0.000 2.091 287 F HA -0.216 4.311 4.527 0.000 0.000 0.299 287 F C 2.544 178.349 175.800 0.008 0.000 1.103 287 F CA 1.615 59.594 58.000 -0.035 0.000 1.228 287 F CB -0.017 38.978 39.000 -0.010 0.000 0.984 287 F HN -0.044 nan 8.300 nan 0.000 0.477 288 R N 0.391 120.963 120.500 0.121 0.000 2.092 288 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 288 R C 2.376 178.653 176.300 -0.038 0.000 1.119 288 R CA 1.457 57.602 56.100 0.076 0.000 0.970 288 R CB -0.947 29.409 30.300 0.094 0.000 0.864 288 R HN 0.296 nan 8.270 nan 0.000 0.440 289 S N 0.093 115.758 115.700 -0.059 0.000 2.368 289 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 289 S C 2.001 176.537 174.600 -0.106 0.000 1.030 289 S CA 1.314 59.457 58.200 -0.096 0.000 0.999 289 S CB -0.138 63.005 63.200 -0.095 0.000 0.844 289 S HN 0.097 nan 8.310 nan 0.000 0.459 290 V N 1.792 121.656 119.914 -0.084 0.000 2.358 290 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 290 V C 2.326 178.323 176.094 -0.163 0.000 1.047 290 V CA 1.576 63.819 62.300 -0.095 0.000 1.035 290 V CB -0.602 31.207 31.823 -0.024 0.000 0.658 290 V HN 0.490 nan 8.190 nan 0.000 0.452 291 E N 0.282 120.345 120.200 -0.228 0.000 2.058 291 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 291 E C 2.334 178.881 176.600 -0.089 0.000 0.997 291 E CA 1.417 57.712 56.400 -0.176 0.000 0.801 291 E CB -0.329 29.280 29.700 -0.152 0.000 0.746 291 E HN 0.599 nan 8.360 nan 0.000 0.450 292 A N 0.950 123.730 122.820 -0.068 0.000 1.933 292 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 292 A C 2.488 180.053 177.584 -0.032 0.000 1.175 292 A CA 1.052 53.072 52.037 -0.028 0.000 0.628 292 A CB -0.591 18.375 19.000 -0.056 0.000 0.814 292 A HN 0.115 nan 8.150 nan 0.000 0.444 293 V N 0.049 119.916 119.914 -0.077 0.000 2.332 293 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 293 V C 2.696 178.760 176.094 -0.050 0.000 1.055 293 V CA 2.098 64.355 62.300 -0.071 0.000 1.038 293 V CB -0.651 31.121 31.823 -0.084 0.000 0.651 293 V HN 0.553 nan 8.190 nan 0.000 0.450 294 Q N -0.376 119.386 119.800 -0.064 0.000 2.172 294 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 294 Q C 2.175 178.124 176.000 -0.085 0.000 0.964 294 Q CA 1.216 56.977 55.803 -0.069 0.000 0.855 294 Q CB -0.219 28.472 28.738 -0.080 0.000 0.918 294 Q HN 0.726 nan 8.270 nan 0.000 0.444 295 E N 0.279 120.430 120.200 -0.082 0.000 2.072 295 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 295 E C 2.047 178.530 176.600 -0.196 0.000 0.985 295 E CA 0.694 56.983 56.400 -0.185 0.000 0.801 295 E CB -0.057 29.587 29.700 -0.093 0.000 0.750 295 E HN 0.299 nan 8.360 nan 0.000 0.452 296 I N 0.924 121.530 120.570 0.060 0.000 2.252 296 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 296 I C 2.345 178.483 176.117 0.034 0.000 1.102 296 I CA 1.049 62.447 61.300 0.163 0.000 1.385 296 I CB -0.340 37.737 38.000 0.130 0.000 1.064 296 I HN 0.075 nan 8.210 nan 0.000 0.414 297 T N -0.066 114.471 114.554 -0.028 0.000 2.746 297 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 297 T C 1.827 176.477 174.700 -0.084 0.000 1.039 297 T CA 1.548 63.615 62.100 -0.054 0.000 1.142 297 T CB -0.246 68.605 68.868 -0.028 0.000 0.866 297 T HN 0.427 nan 8.240 nan 0.000 0.444 298 E N -0.286 119.856 120.200 -0.097 0.000 2.077 298 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 298 E C 2.031 178.557 176.600 -0.123 0.000 0.989 298 E CA 0.926 57.257 56.400 -0.115 0.000 0.800 298 E CB -0.188 29.420 29.700 -0.153 0.000 0.746 298 E HN 0.603 nan 8.360 nan 0.000 0.452 299 Y N 0.853 120.991 120.300 -0.271 0.000 2.181 299 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 299 Y C 2.056 177.847 175.900 -0.181 0.000 1.146 299 Y CA 1.646 59.614 58.100 -0.220 0.000 1.164 299 Y CB -0.643 37.720 38.460 -0.161 0.000 0.982 299 Y HN 0.111 nan 8.280 nan 0.000 0.515 300 A N 0.252 122.856 122.820 -0.360 0.000 1.940 300 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 300 A C 2.101 179.268 177.584 -0.695 0.000 1.176 300 A CA 2.058 53.648 52.037 -0.746 0.000 0.631 300 A CB -0.596 17.802 19.000 -1.004 0.000 0.814 300 A HN 0.402 nan 8.150 nan 0.000 0.446 301 K N 0.239 120.446 120.400 -0.321 0.000 2.147 301 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 301 K C 2.143 178.720 176.600 -0.038 0.000 1.049 301 K CA 1.372 57.636 56.287 -0.038 0.000 0.936 301 K CB -0.406 32.095 32.500 0.002 0.000 0.722 301 K HN 0.405 nan 8.250 nan 0.000 0.446 302 S N 0.315 115.919 115.700 -0.159 0.000 2.447 302 S HA 0.039 4.509 4.470 -0.000 0.000 0.233 302 S C 0.544 175.142 174.600 -0.004 0.000 1.006 302 S CA 0.358 58.495 58.200 -0.105 0.000 0.957 302 S CB -0.267 62.761 63.200 -0.288 0.000 0.773 302 S HN 0.189 nan 8.310 nan 0.000 0.507 303 I N 3.250 123.737 120.570 -0.139 0.000 2.494 303 I HA 0.128 4.298 4.170 -0.000 0.000 0.289 303 I C -2.456 173.712 176.117 0.085 0.000 1.106 303 I CA -2.204 59.070 61.300 -0.043 0.000 1.369 303 I CB 0.299 38.224 38.000 -0.126 0.000 1.410 303 I HN -0.107 nan 8.210 nan 0.000 0.523 304 P HA -0.036 nan 4.420 nan 0.000 0.260 304 P C 0.950 178.290 177.300 0.067 0.000 1.172 304 P CA 0.931 64.055 63.100 0.039 0.000 0.760 304 P CB 0.562 32.249 31.700 -0.022 0.000 0.773 305 G N 2.793 111.632 108.800 0.065 0.000 2.284 305 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.230 305 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.230 305 G C 0.914 175.860 174.900 0.076 0.000 1.021 305 G CA 0.209 45.343 45.100 0.056 0.000 0.619 305 G HN 0.486 nan 8.290 nan 0.000 0.510 306 F N 2.431 122.375 119.950 -0.010 0.000 2.069 306 F HA -0.087 4.441 4.527 0.000 0.000 0.298 306 F C 2.810 178.605 175.800 -0.009 0.000 1.113 306 F CA 3.525 61.518 58.000 -0.011 0.000 1.214 306 F CB -0.329 38.656 39.000 -0.025 0.000 0.978 306 F HN 0.533 nan 8.300 nan 0.000 0.474 307 V N -1.595 118.388 119.914 0.115 0.000 3.078 307 V HA -0.167 3.953 4.120 -0.000 0.000 0.265 307 V C 1.222 177.278 176.094 -0.062 0.000 1.122 307 V CA 2.116 64.426 62.300 0.017 0.000 1.141 307 V CB -1.375 30.502 31.823 0.091 0.000 0.735 307 V HN 0.406 nan 8.190 nan 0.000 0.498 308 N N 0.243 118.907 118.700 -0.061 0.000 2.353 308 N HA 0.309 5.049 4.740 -0.000 0.000 0.185 308 N C 0.335 175.786 175.510 -0.099 0.000 1.098 308 N CA -0.069 52.944 53.050 -0.061 0.000 0.872 308 N CB -0.045 38.424 38.487 -0.031 0.000 0.970 308 N HN 0.454 nan 8.380 nan 0.000 0.467 309 L N 0.899 122.016 121.223 -0.176 0.000 2.467 309 L HA 0.023 4.363 4.340 -0.000 0.000 0.270 309 L C 0.829 177.595 176.870 -0.173 0.000 1.205 309 L CA -0.330 54.392 54.840 -0.197 0.000 0.828 309 L CB 0.246 42.112 42.059 -0.320 0.000 1.101 309 L HN 0.261 nan 8.230 nan 0.000 0.479 310 D N 1.767 122.094 120.400 -0.123 0.000 2.648 310 D HA -0.110 4.530 4.640 -0.000 0.000 0.229 310 D C 0.990 177.219 176.300 -0.119 0.000 1.119 310 D CA 0.358 54.302 54.000 -0.094 0.000 0.850 310 D CB 0.874 41.634 40.800 -0.067 0.000 1.169 310 D HN 0.400 nan 8.370 nan 0.000 0.489 311 L N 3.743 124.913 121.223 -0.088 0.000 2.141 311 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 311 L C 2.085 178.920 176.870 -0.058 0.000 1.094 311 L CA 0.854 55.645 54.840 -0.082 0.000 0.763 311 L CB -0.456 41.575 42.059 -0.048 0.000 0.908 311 L HN 0.443 nan 8.230 nan 0.000 0.437 312 N N -0.064 118.612 118.700 -0.041 0.000 2.166 312 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 312 N C 1.337 176.839 175.510 -0.014 0.000 1.019 312 N CA 1.288 54.328 53.050 -0.017 0.000 0.856 312 N CB -0.023 38.459 38.487 -0.008 0.000 0.993 312 N HN 0.258 nan 8.380 nan 0.000 0.426 313 D N 0.576 120.949 120.400 -0.045 0.000 2.123 313 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 313 D C 1.878 178.139 176.300 -0.065 0.000 0.976 313 D CA 0.787 54.761 54.000 -0.043 0.000 0.831 313 D CB -0.245 40.515 40.800 -0.066 0.000 0.974 313 D HN 0.327 nan 8.370 nan 0.000 0.469 314 Q N 0.280 119.969 119.800 -0.185 0.000 2.077 314 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 314 Q C 2.331 178.385 176.000 0.090 0.000 0.989 314 Q CA 1.186 56.853 55.803 -0.227 0.000 0.853 314 Q CB -0.145 28.385 28.738 -0.347 0.000 0.907 314 Q HN 0.174 nan 8.270 nan 0.000 0.418 315 V N 0.564 120.508 119.914 0.049 0.000 2.295 315 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 315 V C 2.247 178.394 176.094 0.089 0.000 1.049 315 V CA 2.220 64.562 62.300 0.070 0.000 1.024 315 V CB -0.966 30.877 31.823 0.034 0.000 0.648 315 V HN 0.451 nan 8.190 nan 0.000 0.447 316 T N 0.710 115.326 114.554 0.103 0.000 2.635 316 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 316 T C 1.890 176.742 174.700 0.253 0.000 1.040 316 T CA 1.836 64.050 62.100 0.190 0.000 1.156 316 T CB -0.397 68.577 68.868 0.176 0.000 0.863 316 T HN 0.307 nan 8.240 nan 0.000 0.430 317 L N 0.214 121.561 121.223 0.206 0.000 2.079 317 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 317 L C 2.510 179.507 176.870 0.212 0.000 1.081 317 L CA 1.158 56.138 54.840 0.234 0.000 0.752 317 L CB -0.611 41.630 42.059 0.303 0.000 0.896 317 L HN 0.260 nan 8.230 nan 0.000 0.433 318 L N -0.403 120.940 121.223 0.200 0.000 2.072 318 L HA -0.190 4.150 4.340 -0.000 0.000 0.205 318 L C 2.704 179.605 176.870 0.051 0.000 1.079 318 L CA 1.106 56.016 54.840 0.117 0.000 0.752 318 L CB -0.459 41.672 42.059 0.119 0.000 0.906 318 L HN 0.223 nan 8.230 nan 0.000 0.436 319 K N 0.006 120.412 120.400 0.009 0.000 2.044 319 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 319 K C 1.891 178.362 176.600 -0.215 0.000 1.049 319 K CA 1.981 58.177 56.287 -0.152 0.000 0.927 319 K CB -0.190 32.121 32.500 -0.315 0.000 0.713 319 K HN 0.232 nan 8.250 nan 0.000 0.443 320 Y N -1.393 118.934 120.300 0.045 0.000 2.482 320 Y HA 0.155 4.705 4.550 -0.000 0.000 0.270 320 Y C 2.010 177.920 175.900 0.015 0.000 1.152 320 Y CA 0.391 58.504 58.100 0.022 0.000 1.292 320 Y CB 0.838 39.304 38.460 0.009 0.000 1.070 320 Y HN 0.218 nan 8.280 nan 0.000 0.528 321 G N -0.814 108.063 108.800 0.128 0.000 2.784 321 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.208 321 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.208 321 G C 1.579 176.472 174.900 -0.011 0.000 1.120 321 G CA 0.679 45.813 45.100 0.056 0.000 0.774 321 G HN 0.253 nan 8.290 nan 0.000 0.528 322 V N -0.833 119.076 119.914 -0.009 0.000 2.332 322 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 322 V C 2.295 178.254 176.094 -0.225 0.000 1.055 322 V CA 2.354 64.596 62.300 -0.097 0.000 1.038 322 V CB -1.248 30.513 31.823 -0.104 0.000 0.651 322 V HN 0.316 nan 8.190 nan 0.000 0.450 323 H N 0.736 119.635 119.070 -0.286 0.000 2.387 323 H HA -0.041 4.515 4.556 -0.000 0.000 0.299 323 H C 2.407 177.293 175.328 -0.736 0.000 1.090 323 H CA 2.116 57.832 56.048 -0.553 0.000 1.332 323 H CB -0.171 29.384 29.762 -0.345 0.000 1.386 323 H HN 0.568 nan 8.280 nan 0.000 0.516 324 E N -0.062 119.992 120.200 -0.245 0.000 2.077 324 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 324 E C 1.951 178.390 176.600 -0.267 0.000 0.989 324 E CA 1.107 57.376 56.400 -0.218 0.000 0.800 324 E CB 0.000 29.628 29.700 -0.120 0.000 0.746 324 E HN 0.456 nan 8.360 nan 0.000 0.452 325 I N 0.514 120.931 120.570 -0.254 0.000 2.353 325 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 325 I C 2.151 178.101 176.117 -0.278 0.000 1.119 325 I CA 0.718 61.880 61.300 -0.231 0.000 1.417 325 I CB -0.094 37.808 38.000 -0.163 0.000 1.078 325 I HN 0.094 nan 8.210 nan 0.000 0.421 326 I N -0.044 120.285 120.570 -0.400 0.000 2.163 326 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 326 I C 2.395 178.340 176.117 -0.286 0.000 1.085 326 I CA 1.675 62.731 61.300 -0.408 0.000 1.347 326 I CB -0.393 37.268 38.000 -0.565 0.000 1.044 326 I HN 0.148 nan 8.210 nan 0.000 0.408 327 Y N 0.482 120.656 120.300 -0.211 0.000 2.242 327 Y HA -0.165 4.385 4.550 -0.000 0.000 0.291 327 Y C 2.850 178.659 175.900 -0.150 0.000 1.137 327 Y CA 0.949 58.914 58.100 -0.225 0.000 1.181 327 Y CB -1.872 36.374 38.460 -0.355 0.000 0.989 327 Y HN 0.122 nan 8.280 nan 0.000 0.527 328 T N 0.290 114.807 114.554 -0.061 0.000 2.684 328 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 328 T C 1.982 176.658 174.700 -0.039 0.000 1.036 328 T CA 1.936 63.973 62.100 -0.105 0.000 1.148 328 T CB -0.353 68.478 68.868 -0.061 0.000 0.863 328 T HN 0.292 nan 8.240 nan 0.000 0.436 329 M N 0.011 119.570 119.600 -0.068 0.000 2.288 329 M HA 0.116 4.596 4.480 -0.000 0.000 0.266 329 M C 2.214 178.497 176.300 -0.029 0.000 1.072 329 M CA 0.648 55.902 55.300 -0.076 0.000 1.132 329 M CB -0.372 32.081 32.600 -0.245 0.000 1.386 329 M HN 0.151 nan 8.290 nan 0.000 0.432 330 L N 1.173 122.387 121.223 -0.016 0.000 2.127 330 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 330 L C 2.530 179.415 176.870 0.025 0.000 1.089 330 L CA 1.889 56.733 54.840 0.006 0.000 0.757 330 L CB -0.813 41.260 42.059 0.024 0.000 0.899 330 L HN 0.214 nan 8.230 nan 0.000 0.434 331 A N -1.511 121.349 122.820 0.068 0.000 1.940 331 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 331 A C 2.342 180.005 177.584 0.132 0.000 1.176 331 A CA 1.936 54.038 52.037 0.108 0.000 0.631 331 A CB -0.906 18.189 19.000 0.158 0.000 0.814 331 A HN 0.532 nan 8.150 nan 0.000 0.446 332 S N -0.410 115.372 115.700 0.136 0.000 2.469 332 S HA -0.024 4.446 4.470 -0.000 0.000 0.238 332 S C 1.326 175.995 174.600 0.116 0.000 0.998 332 S CA 1.235 59.515 58.200 0.134 0.000 0.957 332 S CB -0.274 63.001 63.200 0.124 0.000 0.764 332 S HN 0.537 nan 8.310 nan 0.000 0.514 333 L N -0.263 121.020 121.223 0.100 0.000 2.693 333 L HA 0.361 4.701 4.340 -0.000 0.000 0.235 333 L C 0.200 177.161 176.870 0.153 0.000 1.127 333 L CA 0.081 54.992 54.840 0.118 0.000 0.914 333 L CB -0.044 42.069 42.059 0.089 0.000 1.193 333 L HN 0.217 nan 8.230 nan 0.000 0.502 334 M N 0.789 120.467 119.600 0.131 0.000 2.364 334 M HA 0.297 4.777 4.480 -0.000 0.000 0.334 334 M C -0.554 175.887 176.300 0.235 0.000 1.107 334 M CA -0.554 54.851 55.300 0.174 0.000 0.988 334 M CB 1.899 34.506 32.600 0.012 0.000 1.673 334 M HN 0.053 nan 8.290 nan 0.000 0.441 335 N N 1.872 120.771 118.700 0.332 0.000 2.813 335 N HA 0.352 5.092 4.740 -0.000 0.000 0.320 335 N C 0.045 175.752 175.510 0.329 0.000 1.315 335 N CA -0.945 52.270 53.050 0.275 0.000 0.871 335 N CB 0.298 38.920 38.487 0.226 0.000 1.241 335 N HN 0.590 nan 8.380 nan 0.000 0.602 336 K N -1.756 118.778 120.400 0.222 0.000 2.504 336 K HA 0.032 4.352 4.320 -0.000 0.000 0.195 336 K C -0.420 176.233 176.600 0.088 0.000 1.036 336 K CA 1.094 57.482 56.287 0.168 0.000 0.984 336 K CB -0.076 32.483 32.500 0.098 0.000 0.788 336 K HN 0.406 nan 8.250 nan 0.000 0.488 337 D N 0.362 120.867 120.400 0.175 0.000 2.423 337 D HA 0.140 4.780 4.640 -0.000 0.000 0.212 337 D C 0.795 177.200 176.300 0.176 0.000 1.060 337 D CA 0.757 54.853 54.000 0.161 0.000 0.872 337 D CB 1.226 42.167 40.800 0.236 0.000 1.012 337 D HN 0.417 nan 8.370 nan 0.000 0.503 338 G N -0.029 108.948 108.800 0.295 0.000 2.341 338 G HA2 0.353 4.313 3.960 -0.000 0.000 0.299 338 G HA3 0.353 4.313 3.960 -0.000 0.000 0.299 338 G C -2.120 172.882 174.900 0.170 0.000 1.274 338 G CA -0.344 44.727 45.100 -0.048 0.000 0.853 338 G HN 0.019 nan 8.290 nan 0.000 0.493 339 V N 0.515 120.298 119.914 -0.219 0.000 2.638 339 V HA 0.643 4.763 4.120 -0.000 0.000 0.306 339 V C -0.182 175.913 176.094 0.003 0.000 1.052 339 V CA -0.857 61.454 62.300 0.019 0.000 0.885 339 V CB 1.448 33.285 31.823 0.022 0.000 0.999 339 V HN 0.773 nan 8.190 nan 0.000 0.424 340 L N 7.047 128.415 121.223 0.242 0.000 2.499 340 L HA 0.335 4.675 4.340 -0.000 0.000 0.273 340 L C 0.043 177.025 176.870 0.187 0.000 1.195 340 L CA 0.450 55.462 54.840 0.286 0.000 0.882 340 L CB 0.622 42.834 42.059 0.254 0.000 1.133 340 L HN 0.684 nan 8.230 nan 0.000 0.483 341 I N -0.165 120.532 120.570 0.212 0.000 2.957 341 I HA 0.523 4.693 4.170 -0.000 0.000 0.310 341 I C 0.480 176.726 176.117 0.216 0.000 1.063 341 I CA -0.846 60.578 61.300 0.206 0.000 1.033 341 I CB 1.914 40.056 38.000 0.237 0.000 1.230 341 I HN 0.555 nan 8.210 nan 0.000 0.447 342 S N 2.418 118.250 115.700 0.220 0.000 3.697 342 S HA -0.204 4.266 4.470 -0.000 0.000 0.388 342 S C 0.478 175.142 174.600 0.105 0.000 0.941 342 S CA 1.356 59.659 58.200 0.171 0.000 1.247 342 S CB -1.642 61.626 63.200 0.113 0.000 0.904 342 S HN 1.116 nan 8.310 nan 0.000 0.518 343 E N -1.472 118.793 120.200 0.109 0.000 2.971 343 E HA -0.238 4.112 4.350 -0.000 0.000 0.278 343 E C 1.026 177.678 176.600 0.087 0.000 1.009 343 E CA 1.137 57.588 56.400 0.084 0.000 0.862 343 E CB -1.954 27.782 29.700 0.060 0.000 1.436 343 E HN 1.992 nan 8.360 nan 0.000 0.434 344 G N -0.446 108.423 108.800 0.116 0.000 2.175 344 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.244 344 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.244 344 G C 0.660 175.638 174.900 0.130 0.000 0.982 344 G CA 0.507 45.686 45.100 0.131 0.000 0.641 344 G HN 0.376 nan 8.290 nan 0.000 0.527 345 Q N -0.177 119.689 119.800 0.110 0.000 2.230 345 Q HA 0.272 4.612 4.340 -0.000 0.000 0.202 345 Q C 1.651 177.755 176.000 0.174 0.000 0.963 345 Q CA 0.991 56.853 55.803 0.099 0.000 0.866 345 Q CB 0.196 28.947 28.738 0.022 0.000 0.931 345 Q HN 0.661 nan 8.270 nan 0.000 0.452 346 G N -0.485 108.450 108.800 0.226 0.000 2.685 346 G HA2 0.546 4.506 3.960 -0.000 0.000 0.298 346 G HA3 0.546 4.506 3.960 -0.000 0.000 0.298 346 G C -1.822 173.313 174.900 0.392 0.000 1.277 346 G CA -0.510 44.788 45.100 0.331 0.000 0.986 346 G HN 0.104 nan 8.290 nan 0.000 0.487 347 F N 0.443 120.522 119.950 0.216 0.000 2.787 347 F HA 0.569 5.096 4.527 -0.000 0.000 0.340 347 F C -0.573 175.348 175.800 0.201 0.000 1.232 347 F CA -0.898 57.214 58.000 0.186 0.000 1.051 347 F CB 1.968 41.051 39.000 0.138 0.000 1.330 347 F HN 0.415 nan 8.300 nan 0.000 0.522 348 M N 6.255 125.717 119.600 -0.230 0.000 2.113 348 M HA 0.331 4.811 4.480 -0.000 0.000 0.352 348 M C -0.004 176.108 176.300 -0.314 0.000 1.170 348 M CA -0.459 54.788 55.300 -0.088 0.000 1.053 348 M CB 1.178 33.844 32.600 0.110 0.000 1.601 348 M HN 0.761 nan 8.290 nan 0.000 0.459 349 T N 1.251 115.756 114.554 -0.081 0.000 2.926 349 T HA 0.170 4.520 4.350 -0.000 0.000 0.307 349 T C 1.000 175.680 174.700 -0.034 0.000 1.059 349 T CA -0.415 61.654 62.100 -0.050 0.000 1.122 349 T CB 1.003 69.974 68.868 0.172 0.000 0.972 349 T HN 0.929 nan 8.240 nan 0.000 0.545 350 R N 1.058 121.429 120.500 -0.214 0.000 2.091 350 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 350 R C 2.162 178.315 176.300 -0.244 0.000 1.136 350 R CA 1.508 57.281 56.100 -0.545 0.000 0.959 350 R CB -0.184 29.551 30.300 -0.941 0.000 0.856 350 R HN 0.794 nan 8.270 nan 0.000 0.437 351 E N -0.112 120.032 120.200 -0.093 0.000 2.072 351 E HA -0.195 4.154 4.350 -0.000 0.000 0.191 351 E C 1.690 178.334 176.600 0.072 0.000 0.985 351 E CA 0.997 57.393 56.400 -0.007 0.000 0.801 351 E CB -0.269 29.452 29.700 0.036 0.000 0.750 351 E HN 0.320 nan 8.360 nan 0.000 0.452 352 F N 1.537 121.488 119.950 0.002 0.000 2.126 352 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 352 F C 2.087 177.896 175.800 0.015 0.000 1.096 352 F CA 1.120 59.132 58.000 0.019 0.000 1.255 352 F CB -0.356 38.660 39.000 0.027 0.000 0.997 352 F HN -0.075 nan 8.300 nan 0.000 0.479 353 L N 0.507 121.638 121.223 -0.153 0.000 2.056 353 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 353 L C 2.491 179.280 176.870 -0.135 0.000 1.078 353 L CA 1.920 56.648 54.840 -0.187 0.000 0.749 353 L CB -0.686 41.415 42.059 0.071 0.000 0.901 353 L HN 0.189 nan 8.230 nan 0.000 0.433 354 K N -0.530 119.821 120.400 -0.082 0.000 2.296 354 K HA -0.049 4.271 4.320 -0.000 0.000 0.200 354 K C 1.961 178.524 176.600 -0.062 0.000 1.048 354 K CA 1.188 57.448 56.287 -0.045 0.000 0.966 354 K CB -0.340 32.141 32.500 -0.032 0.000 0.754 354 K HN 0.212 nan 8.250 nan 0.000 0.466 355 S N 1.005 116.646 115.700 -0.100 0.000 2.547 355 S HA 0.008 4.478 4.470 -0.000 0.000 0.235 355 S C 0.808 175.339 174.600 -0.114 0.000 0.980 355 S CA -0.230 57.923 58.200 -0.078 0.000 0.941 355 S CB -0.604 62.580 63.200 -0.028 0.000 0.763 355 S HN 0.223 nan 8.310 nan 0.000 0.532 356 L N 2.780 123.896 121.223 -0.178 0.000 2.461 356 L HA 0.245 4.585 4.340 -0.000 0.000 0.272 356 L C 0.976 177.825 176.870 -0.034 0.000 1.197 356 L CA -0.817 53.931 54.840 -0.153 0.000 0.836 356 L CB 0.394 42.344 42.059 -0.181 0.000 1.105 356 L HN 0.388 nan 8.230 nan 0.000 0.477 357 R N 1.445 121.938 120.500 -0.011 0.000 2.758 357 R HA 0.038 4.378 4.340 -0.000 0.000 0.263 357 R C -0.348 176.024 176.300 0.119 0.000 1.010 357 R CA -0.598 55.528 56.100 0.044 0.000 1.114 357 R CB 0.091 30.413 30.300 0.038 0.000 0.985 357 R HN 0.304 nan 8.270 nan 0.000 0.439 358 K N 2.049 122.493 120.400 0.073 0.000 2.326 358 K HA 0.111 4.431 4.320 -0.000 0.000 0.275 358 K C -1.876 174.735 176.600 0.018 0.000 1.018 358 K CA -1.439 54.866 56.287 0.031 0.000 0.962 358 K CB 0.705 33.204 32.500 -0.001 0.000 0.953 358 K HN 0.514 nan 8.250 nan 0.000 0.475 359 P HA 0.152 nan 4.420 nan 0.000 0.254 359 P C -0.247 176.912 177.300 -0.236 0.000 1.620 359 P CA -0.038 62.944 63.100 -0.197 0.000 1.050 359 P CB 0.080 31.626 31.700 -0.257 0.000 1.539 360 F N 0.451 120.360 119.950 -0.068 0.000 2.367 360 F HA 0.130 4.657 4.527 -0.000 0.000 0.298 360 F C 2.477 178.276 175.800 -0.002 0.000 1.094 360 F CA 1.278 59.236 58.000 -0.069 0.000 1.409 360 F CB -0.951 37.959 39.000 -0.149 0.000 1.064 360 F HN 0.053 nan 8.300 nan 0.000 0.528 361 G N -0.984 107.896 108.800 0.133 0.000 2.776 361 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.209 361 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.209 361 G C 0.892 175.843 174.900 0.084 0.000 1.145 361 G CA 0.581 45.724 45.100 0.071 0.000 0.791 361 G HN 0.232 nan 8.290 nan 0.000 0.530 362 D N -0.896 119.559 120.400 0.092 0.000 2.433 362 D HA 0.092 4.732 4.640 -0.000 0.000 0.211 362 D C 1.292 177.657 176.300 0.108 0.000 1.114 362 D CA -0.550 53.491 54.000 0.069 0.000 0.837 362 D CB 0.187 40.992 40.800 0.008 0.000 0.984 362 D HN 0.266 nan 8.370 nan 0.000 0.505 363 F N 1.117 121.079 119.950 0.019 0.000 2.113 363 F HA -0.108 4.419 4.527 -0.000 0.000 0.297 363 F C 1.947 177.804 175.800 0.094 0.000 1.103 363 F CA 1.318 59.355 58.000 0.062 0.000 1.248 363 F CB 0.234 39.310 39.000 0.128 0.000 0.999 363 F HN -0.175 nan 8.300 nan 0.000 0.475 364 M N -0.754 119.039 119.600 0.321 0.000 2.461 364 M HA 0.018 4.498 4.480 -0.000 0.000 0.255 364 M C 1.854 178.337 176.300 0.304 0.000 1.137 364 M CA 0.486 55.945 55.300 0.265 0.000 1.086 364 M CB -0.527 32.317 32.600 0.407 0.000 1.356 364 M HN 0.056 nan 8.290 nan 0.000 0.487 365 E N 0.901 121.265 120.200 0.273 0.000 2.058 365 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 365 E C -0.771 175.943 176.600 0.190 0.000 0.997 365 E CA 1.573 58.132 56.400 0.264 0.000 0.801 365 E CB -1.467 28.309 29.700 0.128 0.000 0.746 365 E HN 0.288 nan 8.360 nan 0.000 0.450 366 P HA -0.123 nan 4.420 nan 0.000 0.221 366 P C 1.061 178.362 177.300 0.001 0.000 1.145 366 P CA 1.384 64.493 63.100 0.016 0.000 0.795 366 P CB 0.040 31.699 31.700 -0.067 0.000 0.775 367 K N -1.483 118.879 120.400 -0.063 0.000 2.116 367 K HA 0.018 4.338 4.320 -0.000 0.000 0.203 367 K C 1.939 178.532 176.600 -0.012 0.000 1.052 367 K CA 1.113 57.326 56.287 -0.123 0.000 0.952 367 K CB -1.056 31.263 32.500 -0.301 0.000 0.729 367 K HN 0.213 nan 8.250 nan 0.000 0.446 368 F N 2.503 122.490 119.950 0.061 0.000 2.146 368 F HA -0.095 4.432 4.527 0.000 0.000 0.298 368 F C 2.400 178.243 175.800 0.072 0.000 1.096 368 F CA 1.243 59.285 58.000 0.070 0.000 1.275 368 F CB -0.315 38.718 39.000 0.054 0.000 1.008 368 F HN 0.116 nan 8.300 nan 0.000 0.480 369 E N -0.461 119.891 120.200 0.254 0.000 2.038 369 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 369 E C 2.105 178.801 176.600 0.159 0.000 1.000 369 E CA 1.709 58.211 56.400 0.170 0.000 0.803 369 E CB -0.527 29.254 29.700 0.135 0.000 0.750 369 E HN 0.415 nan 8.360 nan 0.000 0.448 370 F N 1.500 121.475 119.950 0.042 0.000 2.102 370 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 370 F C 2.196 178.052 175.800 0.092 0.000 1.105 370 F CA 1.475 59.499 58.000 0.040 0.000 1.239 370 F CB -0.408 38.577 39.000 -0.025 0.000 0.991 370 F HN -0.051 nan 8.300 nan 0.000 0.474 371 A N 0.224 123.040 122.820 -0.006 0.000 1.865 371 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 371 A C 2.347 179.917 177.584 -0.023 0.000 1.191 371 A CA 2.203 54.216 52.037 -0.041 0.000 0.623 371 A CB -1.505 17.526 19.000 0.051 0.000 0.826 371 A HN 0.303 nan 8.150 nan 0.000 0.444 372 V N 0.228 120.166 119.914 0.041 0.000 2.282 372 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 372 V C 2.554 178.632 176.094 -0.027 0.000 1.057 372 V CA 2.527 64.851 62.300 0.040 0.000 1.032 372 V CB -0.654 31.218 31.823 0.083 0.000 0.645 372 V HN 0.558 nan 8.190 nan 0.000 0.447 373 K N -1.131 119.231 120.400 -0.065 0.000 2.001 373 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 373 K C 2.134 178.636 176.600 -0.164 0.000 1.048 373 K CA 1.825 58.053 56.287 -0.097 0.000 0.932 373 K CB -0.394 32.062 32.500 -0.072 0.000 0.715 373 K HN 0.422 nan 8.250 nan 0.000 0.437 374 F N 2.925 122.583 119.950 -0.486 0.000 2.126 374 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 374 F C 1.771 177.401 175.800 -0.283 0.000 1.096 374 F CA 1.478 59.168 58.000 -0.515 0.000 1.255 374 F CB -0.194 38.258 39.000 -0.914 0.000 0.997 374 F HN 0.037 nan 8.300 nan 0.000 0.479 375 N N 0.572 119.198 118.700 -0.123 0.000 2.381 375 N HA -0.083 4.657 4.740 -0.000 0.000 0.182 375 N C 1.813 177.225 175.510 -0.163 0.000 1.025 375 N CA 1.065 54.046 53.050 -0.115 0.000 0.888 375 N CB -0.632 37.860 38.487 0.009 0.000 0.965 375 N HN 0.389 nan 8.380 nan 0.000 0.438 376 A N 0.416 123.141 122.820 -0.159 0.000 2.172 376 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 376 A C 2.050 179.518 177.584 -0.194 0.000 1.154 376 A CA 0.529 52.484 52.037 -0.137 0.000 0.701 376 A CB -0.468 18.470 19.000 -0.103 0.000 0.789 376 A HN 0.229 nan 8.150 nan 0.000 0.465 377 L N -1.056 119.978 121.223 -0.314 0.000 2.395 377 L HA -0.037 4.303 4.340 -0.000 0.000 0.218 377 L C 0.318 176.977 176.870 -0.351 0.000 1.130 377 L CA 0.520 55.131 54.840 -0.381 0.000 0.826 377 L CB -0.564 41.146 42.059 -0.582 0.000 0.941 377 L HN 0.484 nan 8.230 nan 0.000 0.451 378 E N 0.772 120.815 120.200 -0.263 0.000 2.328 378 E HA -0.222 4.128 4.350 -0.000 0.000 0.233 378 E C -0.212 176.317 176.600 -0.118 0.000 1.219 378 E CA 0.009 56.322 56.400 -0.144 0.000 0.717 378 E CB -1.609 28.053 29.700 -0.062 0.000 1.210 378 E HN 0.454 nan 8.360 nan 0.000 0.381 379 L N 1.181 122.272 121.223 -0.221 0.000 2.461 379 L HA 0.127 4.467 4.340 -0.000 0.000 0.272 379 L C 1.043 177.924 176.870 0.019 0.000 1.197 379 L CA 0.022 54.787 54.840 -0.125 0.000 0.836 379 L CB 0.182 42.104 42.059 -0.229 0.000 1.105 379 L HN 0.165 nan 8.230 nan 0.000 0.477 380 D N -0.607 119.844 120.400 0.085 0.000 2.494 380 D HA 0.119 4.759 4.640 -0.000 0.000 0.259 380 D C 0.354 176.683 176.300 0.048 0.000 1.109 380 D CA -0.655 53.385 54.000 0.065 0.000 1.040 380 D CB 0.672 41.496 40.800 0.040 0.000 1.175 380 D HN 0.336 nan 8.370 nan 0.000 0.584 381 D N -0.556 119.889 120.400 0.075 0.000 2.133 381 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 381 D C 1.974 178.194 176.300 -0.132 0.000 0.997 381 D CA 2.213 56.214 54.000 0.001 0.000 0.840 381 D CB -0.286 40.690 40.800 0.294 0.000 0.947 381 D HN 0.519 nan 8.370 nan 0.000 0.452 382 S N 0.595 116.305 115.700 0.017 0.000 2.402 382 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 382 S C 1.505 176.100 174.600 -0.008 0.000 1.021 382 S CA 0.866 59.057 58.200 -0.015 0.000 0.974 382 S CB -0.061 62.939 63.200 -0.334 0.000 0.800 382 S HN 0.071 nan 8.310 nan 0.000 0.484 383 D N 2.078 122.482 120.400 0.008 0.000 2.097 383 D HA 0.014 4.654 4.640 -0.000 0.000 0.197 383 D C 2.027 178.383 176.300 0.095 0.000 0.984 383 D CA 1.046 55.087 54.000 0.068 0.000 0.826 383 D CB -0.394 40.457 40.800 0.085 0.000 0.973 383 D HN 0.381 nan 8.370 nan 0.000 0.460 384 L N 0.863 122.104 121.223 0.031 0.000 2.093 384 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 384 L C 2.621 179.499 176.870 0.014 0.000 1.085 384 L CA 0.821 55.728 54.840 0.112 0.000 0.755 384 L CB -0.430 41.683 42.059 0.091 0.000 0.904 384 L HN -0.047 nan 8.230 nan 0.000 0.435 385 A N 0.787 123.415 122.820 -0.320 0.000 1.903 385 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 385 A C 2.174 179.894 177.584 0.226 0.000 1.191 385 A CA 2.068 54.015 52.037 -0.150 0.000 0.638 385 A CB -0.758 18.149 19.000 -0.155 0.000 0.823 385 A HN 0.431 nan 8.150 nan 0.000 0.451 386 I N -2.407 118.286 120.570 0.204 0.000 2.406 386 I HA -0.113 4.056 4.170 -0.000 0.000 0.249 386 I C 2.333 178.626 176.117 0.293 0.000 1.122 386 I CA 1.110 62.560 61.300 0.250 0.000 1.431 386 I CB -0.434 37.693 38.000 0.211 0.000 1.087 386 I HN 0.376 nan 8.210 nan 0.000 0.424 387 F N 2.192 122.233 119.950 0.152 0.000 2.134 387 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 387 F C 2.185 178.082 175.800 0.162 0.000 1.097 387 F CA 1.491 59.589 58.000 0.162 0.000 1.264 387 F CB -0.358 38.746 39.000 0.174 0.000 1.001 387 F HN -0.107 nan 8.300 nan 0.000 0.479 388 I N 0.172 120.745 120.570 0.005 0.000 2.252 388 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 388 I C 2.686 178.839 176.117 0.061 0.000 1.102 388 I CA 1.260 62.514 61.300 -0.076 0.000 1.385 388 I CB -0.849 37.173 38.000 0.038 0.000 1.064 388 I HN 0.215 nan 8.210 nan 0.000 0.414 389 A N 0.133 123.097 122.820 0.240 0.000 1.908 389 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 389 A C 2.430 180.061 177.584 0.078 0.000 1.181 389 A CA 1.928 54.069 52.037 0.174 0.000 0.627 389 A CB -1.043 18.068 19.000 0.185 0.000 0.818 389 A HN 0.252 nan 8.150 nan 0.000 0.445 390 V N 0.188 120.142 119.914 0.067 0.000 2.343 390 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 390 V C 2.410 178.493 176.094 -0.018 0.000 1.051 390 V CA 2.078 64.413 62.300 0.058 0.000 1.036 390 V CB -0.634 31.264 31.823 0.124 0.000 0.654 390 V HN 0.591 nan 8.190 nan 0.000 0.451 391 I N -0.539 119.943 120.570 -0.148 0.000 2.226 391 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 391 I C 2.251 178.341 176.117 -0.044 0.000 1.100 391 I CA 1.694 62.900 61.300 -0.156 0.000 1.374 391 I CB -0.313 37.508 38.000 -0.298 0.000 1.057 391 I HN 0.241 nan 8.210 nan 0.000 0.413 392 I N 0.289 120.851 120.570 -0.014 0.000 2.226 392 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 392 I C 1.230 177.408 176.117 0.101 0.000 1.100 392 I CA 0.966 62.288 61.300 0.036 0.000 1.374 392 I CB -0.118 37.873 38.000 -0.014 0.000 1.057 392 I HN 0.145 nan 8.210 nan 0.000 0.413 393 L N 1.842 123.124 121.223 0.098 0.000 2.873 393 L HA 0.149 4.489 4.340 -0.000 0.000 0.236 393 L C 0.084 177.003 176.870 0.083 0.000 1.375 393 L CA 0.545 55.459 54.840 0.123 0.000 1.239 393 L CB -1.340 40.794 42.059 0.125 0.000 1.603 393 L HN 0.089 nan 8.230 nan 0.000 0.430 394 S N -0.018 115.723 115.700 0.068 0.000 2.430 394 S HA 0.320 4.790 4.470 -0.000 0.000 0.289 394 S C 1.397 176.018 174.600 0.034 0.000 1.143 394 S CA -0.416 57.809 58.200 0.043 0.000 1.067 394 S CB 1.620 64.835 63.200 0.026 0.000 0.964 394 S HN 0.582 nan 8.310 nan 0.000 0.485 395 G N 1.719 110.535 108.800 0.026 0.000 2.776 395 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.209 395 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.209 395 G C 0.738 175.633 174.900 -0.009 0.000 1.145 395 G CA 0.103 45.210 45.100 0.013 0.000 0.791 395 G HN 0.795 nan 8.290 nan 0.000 0.530 396 D N -0.323 120.065 120.400 -0.020 0.000 2.363 396 D HA 0.034 4.674 4.640 -0.000 0.000 0.214 396 D C 0.529 176.768 176.300 -0.101 0.000 1.093 396 D CA -0.470 53.501 54.000 -0.048 0.000 0.837 396 D CB 0.150 40.926 40.800 -0.039 0.000 0.948 396 D HN -0.079 nan 8.370 nan 0.000 0.507 397 R N 2.170 122.605 120.500 -0.107 0.000 2.537 397 R HA 0.258 4.597 4.340 -0.000 0.000 0.280 397 R C -2.170 173.973 176.300 -0.262 0.000 1.058 397 R CA -1.789 54.169 56.100 -0.237 0.000 1.057 397 R CB -0.666 29.565 30.300 -0.114 0.000 0.973 397 R HN 0.178 nan 8.270 nan 0.000 0.438 398 P HA 0.035 nan 4.420 nan 0.000 0.268 398 P C 0.589 177.820 177.300 -0.115 0.000 1.204 398 P CA 0.358 63.305 63.100 -0.255 0.000 0.768 398 P CB 0.519 32.044 31.700 -0.292 0.000 0.842 399 G N 1.726 110.499 108.800 -0.045 0.000 2.157 399 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.248 399 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.248 399 G C 0.009 174.915 174.900 0.009 0.000 0.979 399 G CA -0.372 44.731 45.100 0.005 0.000 0.650 399 G HN 0.479 nan 8.290 nan 0.000 0.529 400 L N 0.462 121.681 121.223 -0.007 0.000 2.455 400 L HA 0.268 4.608 4.340 -0.000 0.000 0.272 400 L C 2.000 178.866 176.870 -0.007 0.000 1.174 400 L CA -0.279 54.559 54.840 -0.002 0.000 0.869 400 L CB 0.738 42.792 42.059 -0.008 0.000 1.130 400 L HN 0.141 nan 8.230 nan 0.000 0.474 401 L N 2.495 123.713 121.223 -0.008 0.000 2.253 401 L HA 0.078 4.418 4.340 -0.000 0.000 0.205 401 L C 0.743 177.605 176.870 -0.013 0.000 1.078 401 L CA 0.593 55.427 54.840 -0.011 0.000 0.805 401 L CB -0.071 41.981 42.059 -0.012 0.000 0.963 401 L HN 0.608 nan 8.230 nan 0.000 0.459 402 N N -0.705 117.984 118.700 -0.017 0.000 2.762 402 N HA 0.159 4.899 4.740 -0.000 0.000 0.252 402 N C 0.369 175.871 175.510 -0.014 0.000 1.269 402 N CA -0.077 52.963 53.050 -0.017 0.000 0.799 402 N CB 1.196 39.669 38.487 -0.023 0.000 1.173 402 N HN -0.228 nan 8.380 nan 0.000 0.516 403 V N 1.975 121.884 119.914 -0.009 0.000 2.626 403 V HA -0.135 3.985 4.120 -0.000 0.000 0.252 403 V C 2.494 178.589 176.094 0.002 0.000 1.067 403 V CA 1.192 63.490 62.300 -0.003 0.000 1.081 403 V CB -0.340 31.481 31.823 -0.003 0.000 0.686 403 V HN 0.564 nan 8.190 nan 0.000 0.468 404 K N 0.838 121.238 120.400 -0.000 0.000 2.009 404 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 404 K C -0.134 176.470 176.600 0.007 0.000 1.049 404 K CA 2.131 58.420 56.287 0.004 0.000 0.929 404 K CB -1.309 31.191 32.500 0.001 0.000 0.714 404 K HN 0.423 nan 8.250 nan 0.000 0.440 405 P HA -0.063 nan 4.420 nan 0.000 0.223 405 P C 1.594 178.902 177.300 0.014 0.000 1.151 405 P CA 1.030 64.131 63.100 0.003 0.000 0.787 405 P CB -0.056 31.637 31.700 -0.011 0.000 0.788 406 I N 0.354 120.933 120.570 0.015 0.000 2.163 406 I HA -0.184 3.986 4.170 -0.000 0.000 0.240 406 I C 2.474 178.619 176.117 0.047 0.000 1.081 406 I CA 1.457 62.778 61.300 0.035 0.000 1.353 406 I CB -0.651 37.367 38.000 0.030 0.000 1.054 406 I HN -0.071 nan 8.210 nan 0.000 0.407 407 E N 0.683 120.905 120.200 0.036 0.000 2.106 407 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 407 E C 1.644 178.270 176.600 0.043 0.000 0.984 407 E CA 1.186 57.610 56.400 0.041 0.000 0.806 407 E CB -0.129 29.590 29.700 0.031 0.000 0.750 407 E HN 0.452 nan 8.360 nan 0.000 0.458 408 D N 0.885 121.306 120.400 0.035 0.000 2.104 408 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 408 D C 1.956 178.281 176.300 0.043 0.000 0.994 408 D CA 0.942 54.962 54.000 0.034 0.000 0.830 408 D CB -0.191 40.623 40.800 0.023 0.000 0.959 408 D HN 0.187 nan 8.370 nan 0.000 0.452 409 I N 0.386 120.986 120.570 0.049 0.000 2.252 409 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 409 I C 2.536 178.699 176.117 0.076 0.000 1.102 409 I CA 0.874 62.211 61.300 0.063 0.000 1.385 409 I CB -0.207 37.839 38.000 0.077 0.000 1.064 409 I HN 0.005 nan 8.210 nan 0.000 0.414 410 Q N 0.774 120.621 119.800 0.079 0.000 2.119 410 Q HA -0.219 4.121 4.340 -0.000 0.000 0.201 410 Q C 1.648 177.708 176.000 0.099 0.000 0.972 410 Q CA 1.549 57.407 55.803 0.092 0.000 0.847 410 Q CB 0.094 28.884 28.738 0.086 0.000 0.903 410 Q HN 0.456 nan 8.270 nan 0.000 0.433 411 D N 0.520 120.971 120.400 0.084 0.000 2.104 411 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 411 D C 1.640 177.987 176.300 0.079 0.000 0.994 411 D CA 0.916 54.967 54.000 0.084 0.000 0.830 411 D CB -0.540 40.299 40.800 0.064 0.000 0.959 411 D HN 0.223 nan 8.370 nan 0.000 0.452 412 N N 0.526 119.265 118.700 0.065 0.000 2.061 412 N HA -0.129 4.611 4.740 -0.000 0.000 0.193 412 N C 1.977 177.530 175.510 0.073 0.000 1.030 412 N CA 0.743 53.828 53.050 0.057 0.000 0.856 412 N CB -0.383 38.135 38.487 0.050 0.000 1.023 412 N HN 0.217 nan 8.380 nan 0.000 0.424 413 L N 0.090 121.371 121.223 0.096 0.000 2.109 413 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 413 L C 2.322 179.284 176.870 0.154 0.000 1.086 413 L CA 0.460 55.373 54.840 0.122 0.000 0.760 413 L CB -0.278 41.859 42.059 0.130 0.000 0.910 413 L HN 0.157 nan 8.230 nan 0.000 0.437 414 L N -0.775 120.552 121.223 0.173 0.000 2.093 414 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 414 L C 2.651 179.592 176.870 0.119 0.000 1.085 414 L CA 1.196 56.192 54.840 0.260 0.000 0.755 414 L CB -0.337 41.901 42.059 0.297 0.000 0.904 414 L HN 0.310 nan 8.230 nan 0.000 0.435 415 Q N -0.540 119.291 119.800 0.052 0.000 2.084 415 Q HA -0.211 4.128 4.340 -0.000 0.000 0.202 415 Q C 2.314 178.288 176.000 -0.043 0.000 0.978 415 Q CA 1.864 57.648 55.803 -0.031 0.000 0.844 415 Q CB -0.132 28.607 28.738 0.001 0.000 0.898 415 Q HN 0.557 nan 8.270 nan 0.000 0.426 416 A N 0.068 122.900 122.820 0.019 0.000 1.968 416 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 416 A C 1.897 179.505 177.584 0.039 0.000 1.169 416 A CA 0.954 53.010 52.037 0.032 0.000 0.638 416 A CB -0.491 18.551 19.000 0.069 0.000 0.812 416 A HN 0.419 nan 8.150 nan 0.000 0.446 417 L N 0.129 121.401 121.223 0.083 0.000 2.056 417 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 417 L C 2.181 179.071 176.870 0.033 0.000 1.078 417 L CA 2.584 57.512 54.840 0.146 0.000 0.749 417 L CB -0.617 41.637 42.059 0.326 0.000 0.901 417 L HN 0.588 nan 8.230 nan 0.000 0.433 418 E N -0.764 119.286 120.200 -0.250 0.000 2.072 418 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 418 E C 2.200 178.653 176.600 -0.246 0.000 0.985 418 E CA 1.426 57.472 56.400 -0.591 0.000 0.801 418 E CB -0.206 28.836 29.700 -1.098 0.000 0.750 418 E HN 0.457 nan 8.360 nan 0.000 0.452 419 L N 1.135 122.264 121.223 -0.156 0.000 2.093 419 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 419 L C 2.473 179.319 176.870 -0.040 0.000 1.085 419 L CA 1.822 56.611 54.840 -0.083 0.000 0.755 419 L CB -0.423 41.601 42.059 -0.058 0.000 0.904 419 L HN 0.166 nan 8.230 nan 0.000 0.435 420 Q N -0.232 119.561 119.800 -0.013 0.000 2.020 420 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 420 Q C 2.051 178.074 176.000 0.039 0.000 0.982 420 Q CA 2.266 58.078 55.803 0.014 0.000 0.838 420 Q CB -0.588 28.177 28.738 0.044 0.000 0.899 420 Q HN 0.585 nan 8.270 nan 0.000 0.423 421 L N 0.134 121.403 121.223 0.076 0.000 2.083 421 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 421 L C 2.495 179.427 176.870 0.104 0.000 1.083 421 L CA 1.223 56.154 54.840 0.152 0.000 0.752 421 L CB -0.582 41.555 42.059 0.131 0.000 0.899 421 L HN 0.192 nan 8.230 nan 0.000 0.433 422 K N 0.413 120.829 120.400 0.026 0.000 2.026 422 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 422 K C 2.101 178.701 176.600 -0.001 0.000 1.048 422 K CA 1.300 57.590 56.287 0.006 0.000 0.929 422 K CB -0.301 32.181 32.500 -0.031 0.000 0.713 422 K HN 0.336 nan 8.250 nan 0.000 0.439 423 L N 0.721 121.933 121.223 -0.018 0.000 2.131 423 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 423 L C 2.194 179.016 176.870 -0.079 0.000 1.087 423 L CA 0.813 55.628 54.840 -0.042 0.000 0.767 423 L CB -0.386 41.647 42.059 -0.044 0.000 0.917 423 L HN 0.149 nan 8.230 nan 0.000 0.441 424 N N -0.896 117.742 118.700 -0.104 0.000 2.333 424 N HA -0.097 4.643 4.740 -0.000 0.000 0.178 424 N C 0.554 175.755 175.510 -0.514 0.000 1.018 424 N CA 0.926 53.801 53.050 -0.292 0.000 0.882 424 N CB 0.296 38.602 38.487 -0.301 0.000 0.984 424 N HN 0.293 nan 8.380 nan 0.000 0.434 425 H N -0.900 118.147 119.070 -0.038 0.000 2.439 425 H HA 0.246 4.802 4.556 -0.000 0.000 0.230 425 H C -1.847 173.464 175.328 -0.029 0.000 1.420 425 H CA -1.191 54.835 56.048 -0.036 0.000 1.305 425 H CB 1.360 31.097 29.762 -0.042 0.000 1.667 425 H HN 0.262 nan 8.280 nan 0.000 0.515 426 P HA -0.160 nan 4.420 nan 0.000 0.222 426 P C 1.379 178.694 177.300 0.025 0.000 1.147 426 P CA 1.107 64.219 63.100 0.020 0.000 0.790 426 P CB 0.429 32.125 31.700 -0.006 0.000 0.780 427 E N 0.726 120.946 120.200 0.032 0.000 2.489 427 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 427 E C -0.174 176.439 176.600 0.022 0.000 1.057 427 E CA 0.222 56.635 56.400 0.022 0.000 0.866 427 E CB -0.419 29.290 29.700 0.016 0.000 0.916 427 E HN 0.184 nan 8.360 nan 0.000 0.500 428 S N 0.870 116.589 115.700 0.032 0.000 2.622 428 S HA 0.299 4.769 4.470 -0.000 0.000 0.283 428 S C 0.856 175.461 174.600 0.008 0.000 1.197 428 S CA -0.226 57.978 58.200 0.007 0.000 1.146 428 S CB 1.312 64.499 63.200 -0.021 0.000 1.007 428 S HN 0.170 nan 8.310 nan 0.000 0.478 429 S N 2.431 118.136 115.700 0.008 0.000 2.365 429 S HA -0.186 4.284 4.470 -0.000 0.000 0.221 429 S C 1.098 175.716 174.600 0.031 0.000 1.037 429 S CA 0.874 59.085 58.200 0.018 0.000 1.060 429 S CB -0.546 62.662 63.200 0.014 0.000 0.974 429 S HN 0.627 nan 8.310 nan 0.000 0.427 430 Q N 0.767 120.580 119.800 0.021 0.000 2.286 430 Q HA 0.397 4.737 4.340 -0.000 0.000 0.281 430 Q C 0.998 177.013 176.000 0.024 0.000 0.897 430 Q CA -0.259 55.569 55.803 0.041 0.000 1.023 430 Q CB 0.556 29.310 28.738 0.027 0.000 1.151 430 Q HN 0.421 nan 8.270 nan 0.000 0.445 431 L N 0.083 121.314 121.223 0.014 0.000 2.042 431 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 431 L C 1.761 178.637 176.870 0.009 0.000 1.076 431 L CA 1.652 56.467 54.840 -0.043 0.000 0.749 431 L CB -0.686 41.314 42.059 -0.098 0.000 0.893 431 L HN 0.285 nan 8.230 nan 0.000 0.432 432 F N 0.367 120.282 119.950 -0.060 0.000 2.043 432 F HA -0.269 4.258 4.527 -0.000 0.000 0.297 432 F C 2.359 178.150 175.800 -0.016 0.000 1.121 432 F CA 1.820 59.803 58.000 -0.028 0.000 1.199 432 F CB -0.986 38.016 39.000 0.003 0.000 0.968 432 F HN 0.147 nan 8.300 nan 0.000 0.478 433 A N 0.273 123.044 122.820 -0.082 0.000 1.883 433 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 433 A C 2.266 179.764 177.584 -0.144 0.000 1.186 433 A CA 2.215 54.154 52.037 -0.163 0.000 0.624 433 A CB -0.799 18.183 19.000 -0.031 0.000 0.822 433 A HN 0.524 nan 8.150 nan 0.000 0.444 434 K N -1.020 119.320 120.400 -0.101 0.000 2.097 434 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 434 K C 1.877 178.404 176.600 -0.121 0.000 1.050 434 K CA 1.204 57.433 56.287 -0.097 0.000 0.938 434 K CB -0.336 32.103 32.500 -0.101 0.000 0.718 434 K HN 0.368 nan 8.250 nan 0.000 0.442 435 L N 1.456 122.571 121.223 -0.181 0.000 2.083 435 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 435 L C 1.777 178.581 176.870 -0.111 0.000 1.083 435 L CA 1.558 56.255 54.840 -0.239 0.000 0.752 435 L CB -0.308 41.550 42.059 -0.335 0.000 0.899 435 L HN 0.133 nan 8.230 nan 0.000 0.433 436 L N -1.391 119.748 121.223 -0.140 0.000 2.156 436 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 436 L C 2.490 179.365 176.870 0.007 0.000 1.095 436 L CA 0.783 55.584 54.840 -0.065 0.000 0.770 436 L CB -0.505 41.401 42.059 -0.254 0.000 0.914 436 L HN 0.360 nan 8.230 nan 0.000 0.439 437 Q N -0.080 119.710 119.800 -0.016 0.000 2.224 437 Q HA -0.144 4.196 4.340 -0.000 0.000 0.203 437 Q C 1.924 177.980 176.000 0.094 0.000 0.970 437 Q CA 0.815 56.633 55.803 0.025 0.000 0.865 437 Q CB 0.087 28.826 28.738 0.003 0.000 0.922 437 Q HN 0.302 nan 8.270 nan 0.000 0.445 438 K N 0.346 120.829 120.400 0.139 0.000 2.362 438 K HA -0.031 4.289 4.320 -0.000 0.000 0.200 438 K C 1.706 178.508 176.600 0.337 0.000 1.046 438 K CA 0.775 57.237 56.287 0.292 0.000 0.952 438 K CB -0.038 32.698 32.500 0.395 0.000 0.753 438 K HN 0.328 nan 8.250 nan 0.000 0.466 439 M N 0.339 120.100 119.600 0.269 0.000 2.296 439 M HA -0.141 4.339 4.480 -0.000 0.000 0.265 439 M C 2.220 178.586 176.300 0.110 0.000 1.064 439 M CA 1.741 57.166 55.300 0.210 0.000 1.109 439 M CB -0.409 32.300 32.600 0.183 0.000 1.396 439 M HN 0.189 nan 8.290 nan 0.000 0.430 440 T N -1.716 112.898 114.554 0.099 0.000 2.896 440 T HA -0.125 4.225 4.350 -0.000 0.000 0.263 440 T C 1.418 176.152 174.700 0.056 0.000 1.050 440 T CA 1.289 63.425 62.100 0.060 0.000 1.140 440 T CB -0.358 68.539 68.868 0.048 0.000 0.877 440 T HN 0.328 nan 8.240 nan 0.000 0.457 441 D N 1.161 121.627 120.400 0.110 0.000 2.182 441 D HA -0.057 4.583 4.640 -0.000 0.000 0.201 441 D C 2.134 178.389 176.300 -0.075 0.000 0.986 441 D CA 1.025 55.096 54.000 0.117 0.000 0.847 441 D CB -0.080 40.924 40.800 0.341 0.000 0.942 441 D HN 0.399 nan 8.370 nan 0.000 0.467 442 L N 0.708 121.850 121.223 -0.135 0.000 2.044 442 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 442 L C 2.741 179.526 176.870 -0.141 0.000 1.075 442 L CA 0.925 55.578 54.840 -0.313 0.000 0.747 442 L CB -0.148 41.794 42.059 -0.196 0.000 0.903 442 L HN -0.079 nan 8.230 nan 0.000 0.435 443 R N -0.525 119.942 120.500 -0.056 0.000 2.096 443 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 443 R C 2.188 178.471 176.300 -0.028 0.000 1.127 443 R CA 0.961 57.046 56.100 -0.025 0.000 0.968 443 R CB -0.408 29.887 30.300 -0.008 0.000 0.861 443 R HN 0.476 nan 8.270 nan 0.000 0.440 444 Q N 0.524 120.303 119.800 -0.036 0.000 2.061 444 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 444 Q C 2.201 178.166 176.000 -0.058 0.000 0.984 444 Q CA 1.111 56.893 55.803 -0.034 0.000 0.846 444 Q CB -0.090 28.637 28.738 -0.018 0.000 0.902 444 Q HN 0.264 nan 8.270 nan 0.000 0.421 445 I N 0.196 120.699 120.570 -0.113 0.000 2.226 445 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 445 I C 2.403 178.452 176.117 -0.112 0.000 1.100 445 I CA 0.897 62.086 61.300 -0.184 0.000 1.374 445 I CB -1.097 36.680 38.000 -0.371 0.000 1.057 445 I HN -0.017 nan 8.210 nan 0.000 0.413 446 V N 0.349 120.266 119.914 0.005 0.000 2.453 446 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 446 V C 2.474 178.606 176.094 0.063 0.000 1.048 446 V CA 1.942 64.325 62.300 0.138 0.000 1.049 446 V CB -0.968 30.924 31.823 0.115 0.000 0.672 446 V HN 0.404 nan 8.190 nan 0.000 0.457 447 T N -0.595 113.965 114.554 0.010 0.000 2.777 447 T HA -0.220 4.130 4.350 -0.000 0.000 0.266 447 T C 1.875 176.567 174.700 -0.015 0.000 1.040 447 T CA 1.737 63.834 62.100 -0.005 0.000 1.141 447 T CB -0.153 68.708 68.868 -0.012 0.000 0.868 447 T HN 0.549 nan 8.240 nan 0.000 0.444 448 E N -0.037 120.146 120.200 -0.027 0.000 2.077 448 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 448 E C 2.140 178.705 176.600 -0.058 0.000 0.989 448 E CA 0.805 57.176 56.400 -0.048 0.000 0.800 448 E CB -0.071 29.590 29.700 -0.064 0.000 0.746 448 E HN 0.569 nan 8.360 nan 0.000 0.452 449 H N 0.060 119.042 119.070 -0.146 0.000 2.326 449 H HA -0.111 4.445 4.556 -0.000 0.000 0.301 449 H C 2.168 177.449 175.328 -0.078 0.000 1.081 449 H CA 1.956 57.899 56.048 -0.176 0.000 1.334 449 H CB 0.081 29.731 29.762 -0.187 0.000 1.385 449 H HN 0.223 nan 8.280 nan 0.000 0.504 450 V N -0.057 119.842 119.914 -0.025 0.000 2.626 450 V HA -0.178 3.942 4.120 -0.000 0.000 0.252 450 V C 2.345 178.386 176.094 -0.088 0.000 1.067 450 V CA 2.074 64.339 62.300 -0.059 0.000 1.081 450 V CB -0.767 31.040 31.823 -0.027 0.000 0.686 450 V HN 0.253 nan 8.190 nan 0.000 0.468 451 Q N 0.507 120.256 119.800 -0.086 0.000 2.123 451 Q HA -0.100 4.240 4.340 -0.000 0.000 0.199 451 Q C 1.927 177.857 176.000 -0.116 0.000 0.966 451 Q CA 2.081 57.834 55.803 -0.083 0.000 0.845 451 Q CB -0.520 28.179 28.738 -0.065 0.000 0.907 451 Q HN 0.649 nan 8.270 nan 0.000 0.439 452 L N -0.368 120.757 121.223 -0.164 0.000 2.201 452 L HA 0.026 4.366 4.340 -0.000 0.000 0.212 452 L C 1.754 178.504 176.870 -0.200 0.000 1.105 452 L CA 1.384 56.109 54.840 -0.192 0.000 0.775 452 L CB -0.288 41.641 42.059 -0.217 0.000 0.913 452 L HN 0.361 nan 8.230 nan 0.000 0.440 453 L N -0.580 120.527 121.223 -0.194 0.000 2.362 453 L HA -0.083 4.257 4.340 -0.000 0.000 0.219 453 L C 0.706 177.535 176.870 -0.069 0.000 1.134 453 L CA 0.108 54.888 54.840 -0.099 0.000 0.807 453 L CB -0.302 41.733 42.059 -0.039 0.000 0.927 453 L HN 0.288 nan 8.230 nan 0.000 0.447 454 Q N 1.352 121.102 119.800 -0.082 0.000 2.276 454 Q HA 0.188 4.528 4.340 -0.000 0.000 0.267 454 Q C -0.774 175.176 176.000 -0.083 0.000 1.135 454 Q CA 0.288 56.054 55.803 -0.062 0.000 0.910 454 Q CB 0.782 29.486 28.738 -0.055 0.000 1.271 454 Q HN -0.012 nan 8.270 nan 0.000 0.417 455 V N 1.141 121.017 119.914 -0.065 0.000 2.610 455 V HA 0.657 4.777 4.120 -0.000 0.000 0.298 455 V C 0.659 176.734 176.094 -0.032 0.000 1.067 455 V CA -0.411 61.845 62.300 -0.073 0.000 0.894 455 V CB 0.433 32.189 31.823 -0.111 0.000 1.015 455 V HN 0.838 nan 8.190 nan 0.000 0.432 466 H N 2.982 122.097 119.070 0.075 0.000 2.620 466 H HA 0.561 5.117 4.556 -0.000 0.000 0.313 466 H C -1.758 173.606 175.328 0.061 0.000 1.075 466 H CA -1.076 55.009 56.048 0.061 0.000 1.397 466 H CB 1.944 31.744 29.762 0.064 0.000 1.446 466 H HN 0.565 nan 8.280 nan 0.000 0.493 467 P HA -0.225 nan 4.420 nan 0.000 0.216 467 P C 1.327 178.622 177.300 -0.009 0.000 1.153 467 P CA 0.798 63.841 63.100 -0.094 0.000 0.858 467 P CB 0.284 31.890 31.700 -0.156 0.000 0.789 468 L N -1.446 119.795 121.223 0.030 0.000 2.056 468 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 468 L C 2.413 179.355 176.870 0.121 0.000 1.078 468 L CA 1.566 56.474 54.840 0.114 0.000 0.749 468 L CB -1.590 40.583 42.059 0.190 0.000 0.901 468 L HN -0.049 nan 8.230 nan 0.000 0.433 469 L N -1.134 120.234 121.223 0.242 0.000 2.012 469 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 469 L C 2.581 179.551 176.870 0.166 0.000 1.073 469 L CA 1.487 56.436 54.840 0.182 0.000 0.748 469 L CB -0.466 41.767 42.059 0.291 0.000 0.891 469 L HN 0.426 nan 8.230 nan 0.000 0.431 470 Q N -0.181 119.726 119.800 0.178 0.000 2.226 470 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 470 Q C 1.970 178.028 176.000 0.096 0.000 0.975 470 Q CA 1.583 57.484 55.803 0.164 0.000 0.866 470 Q CB 0.173 28.984 28.738 0.122 0.000 0.915 470 Q HN 0.328 nan 8.270 nan 0.000 0.440 471 E N 0.461 120.683 120.200 0.036 0.000 2.072 471 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 471 E C 1.721 178.279 176.600 -0.070 0.000 0.982 471 E CA 0.908 57.305 56.400 -0.005 0.000 0.803 471 E CB -0.137 29.556 29.700 -0.012 0.000 0.755 471 E HN 0.441 nan 8.360 nan 0.000 0.453 472 I N -0.276 120.181 120.570 -0.188 0.000 2.335 472 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 472 I C 0.586 176.439 176.117 -0.439 0.000 1.129 472 I CA 0.988 62.044 61.300 -0.407 0.000 1.402 472 I CB -0.069 37.520 38.000 -0.685 0.000 1.069 472 I HN 0.122 nan 8.210 nan 0.000 0.424 473 Y N 1.377 121.695 120.300 0.031 0.000 2.833 473 Y HA 0.137 4.687 4.550 -0.000 0.000 0.339 473 Y C 1.699 177.630 175.900 0.051 0.000 1.032 473 Y CA -0.894 57.224 58.100 0.030 0.000 1.450 473 Y CB -0.737 37.744 38.460 0.035 0.000 1.296 473 Y HN 0.136 nan 8.280 nan 0.000 0.535 474 K N 0.029 120.502 120.400 0.122 0.000 2.002 474 K HA -0.055 4.265 4.320 -0.000 0.000 0.209 474 K C -0.055 176.614 176.600 0.114 0.000 1.048 474 K CA 1.852 58.200 56.287 0.101 0.000 0.930 474 K CB 0.067 32.597 32.500 0.050 0.000 0.714 474 K HN 0.316 nan 8.250 nan 0.000 0.438 475 D N 0.000 120.462 120.400 0.104 0.000 6.856 475 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 475 D CA 0.000 54.079 54.000 0.131 0.000 0.868 475 D CB 0.000 40.865 40.800 0.109 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683