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 1oed_1_E DATA FIRST_RESID 219 DATA SEQUENCE PLFYIINIIA PCVLISSLVV LVYFLPAQAG GQKCTLSISV LLAQTIFLFL DATA SEQUENCE IAQKVPETSL NVPLIGKYLI FVMFVSMLIV MNCVIVLNVS LRTXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXGKVID KACFWIALLL FSIGTLAIFL DATA SEQUENCE TGHFNQVPEF 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 219 P HA 0.000 nan 4.420 nan 0.000 0.216 219 P C 0.000 177.219 177.300 -0.135 0.000 1.155 219 P CA 0.000 63.048 63.100 -0.086 0.000 0.800 219 P CB 0.000 31.713 31.700 0.023 0.000 0.726 220 L N -0.164 121.035 121.223 -0.040 0.000 2.975 220 L HA -0.202 4.138 4.340 0.000 0.000 0.550 220 L C 0.364 177.175 176.870 -0.098 0.000 1.001 220 L CA 0.019 54.904 54.840 0.075 0.000 1.291 220 L CB -0.952 41.186 42.059 0.131 0.000 1.434 220 L HN 0.359 nan 8.230 nan 0.000 0.696 221 F N 1.414 121.399 119.950 0.057 0.000 2.505 221 F HA 0.024 4.551 4.527 0.000 0.000 0.289 221 F C 1.948 177.688 175.800 -0.099 0.000 1.101 221 F CA 0.661 58.610 58.000 -0.085 0.000 1.446 221 F CB -0.116 38.745 39.000 -0.232 0.000 1.123 221 F HN 0.415 nan 8.300 nan 0.000 0.564 222 Y N 0.067 120.495 120.300 0.212 0.000 2.181 222 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 222 Y C 2.504 178.454 175.900 0.083 0.000 1.146 222 Y CA 1.395 59.569 58.100 0.123 0.000 1.164 222 Y CB -0.709 37.809 38.460 0.097 0.000 0.982 222 Y HN 0.043 nan 8.280 nan 0.000 0.515 223 I N 0.198 120.908 120.570 0.233 0.000 2.145 223 I HA -0.382 3.788 4.170 0.000 0.000 0.244 223 I C 2.023 178.204 176.117 0.107 0.000 1.075 223 I CA 1.734 63.125 61.300 0.151 0.000 1.332 223 I CB -0.260 37.828 38.000 0.147 0.000 1.033 223 I HN 0.214 nan 8.210 nan 0.000 0.410 224 I N 1.023 121.648 120.570 0.092 0.000 2.208 224 I HA -0.343 3.827 4.170 0.000 0.000 0.245 224 I C 2.081 178.239 176.117 0.067 0.000 1.097 224 I CA 1.408 62.749 61.300 0.069 0.000 1.363 224 I CB -0.705 37.333 38.000 0.063 0.000 1.051 224 I HN 0.383 nan 8.210 nan 0.000 0.413 225 N N 0.893 119.642 118.700 0.082 0.000 2.250 225 N HA -0.029 4.712 4.740 0.000 0.000 0.181 225 N C 1.948 177.503 175.510 0.075 0.000 1.017 225 N CA 1.242 54.335 53.050 0.072 0.000 0.866 225 N CB -0.133 38.399 38.487 0.076 0.000 0.985 225 N HN 0.355 nan 8.380 nan 0.000 0.429 226 I N 0.985 121.611 120.570 0.093 0.000 2.202 226 I HA -0.169 4.001 4.170 0.000 0.000 0.242 226 I C 2.327 178.467 176.117 0.038 0.000 1.091 226 I CA 0.683 62.020 61.300 0.062 0.000 1.368 226 I CB -0.139 37.892 38.000 0.051 0.000 1.058 226 I HN 0.001 nan 8.210 nan 0.000 0.410 227 I N 0.877 121.474 120.570 0.046 0.000 2.264 227 I HA -0.331 3.839 4.170 0.000 0.000 0.248 227 I C 2.631 178.768 176.117 0.033 0.000 1.111 227 I CA 1.579 62.902 61.300 0.039 0.000 1.382 227 I CB -0.059 37.974 38.000 0.055 0.000 1.060 227 I HN 0.199 nan 8.210 nan 0.000 0.418 228 A N 1.136 123.977 122.820 0.036 0.000 1.933 228 A HA -0.070 4.251 4.320 0.000 0.000 0.218 228 A C -0.183 177.416 177.584 0.024 0.000 1.175 228 A CA 1.519 53.573 52.037 0.028 0.000 0.628 228 A CB -1.903 17.114 19.000 0.028 0.000 0.814 228 A HN 0.388 nan 8.150 nan 0.000 0.444 229 P HA -0.059 nan 4.420 nan 0.000 0.217 229 P C 1.515 178.835 177.300 0.033 0.000 1.151 229 P CA 1.175 64.294 63.100 0.031 0.000 0.828 229 P CB -0.331 31.390 31.700 0.034 0.000 0.788 230 C N -0.349 118.965 119.300 0.023 0.000 2.673 230 C HA 0.194 4.654 4.460 0.000 0.000 0.274 230 C C 2.240 177.232 174.990 0.003 0.000 1.276 230 C CA 0.204 59.229 59.018 0.012 0.000 1.701 230 C CB -1.916 25.826 27.740 0.004 0.000 1.836 230 C HN 0.113 nan 8.230 nan 0.000 0.596 231 V N -1.061 118.857 119.914 0.006 0.000 2.627 231 V HA 0.124 4.245 4.120 0.000 0.000 0.239 231 V C 2.216 178.303 176.094 -0.010 0.000 1.077 231 V CA 0.786 63.083 62.300 -0.005 0.000 1.103 231 V CB -1.124 30.701 31.823 0.005 0.000 0.802 231 V HN 0.393 nan 8.190 nan 0.000 0.482 232 L N -0.167 121.058 121.223 0.003 0.000 2.083 232 L HA -0.082 4.258 4.340 0.000 0.000 0.209 232 L C 2.605 179.480 176.870 0.008 0.000 1.083 232 L CA 2.047 56.891 54.840 0.007 0.000 0.752 232 L CB -0.340 41.732 42.059 0.022 0.000 0.899 232 L HN 0.372 nan 8.230 nan 0.000 0.433 233 I N -0.463 120.118 120.570 0.019 0.000 2.493 233 I HA -0.198 3.972 4.170 0.000 0.000 0.254 233 I C 2.382 178.486 176.117 -0.022 0.000 1.160 233 I CA 1.109 62.420 61.300 0.019 0.000 1.445 233 I CB -0.406 37.618 38.000 0.040 0.000 1.086 233 I HN 0.170 nan 8.210 nan 0.000 0.433 234 S N 0.373 116.051 115.700 -0.036 0.000 2.423 234 S HA -0.105 4.365 4.470 0.000 0.000 0.231 234 S C 2.104 176.632 174.600 -0.119 0.000 1.014 234 S CA 1.264 59.423 58.200 -0.069 0.000 0.965 234 S CB -0.053 63.102 63.200 -0.075 0.000 0.785 234 S HN 0.471 nan 8.310 nan 0.000 0.495 235 S N 1.985 117.629 115.700 -0.093 0.000 2.368 235 S HA 0.000 4.470 4.470 0.000 0.000 0.225 235 S C 1.808 176.345 174.600 -0.106 0.000 1.030 235 S CA 0.985 59.123 58.200 -0.105 0.000 0.999 235 S CB -0.477 62.696 63.200 -0.045 0.000 0.844 235 S HN 0.419 nan 8.310 nan 0.000 0.459 236 L N 1.552 122.733 121.223 -0.070 0.000 1.970 236 L HA -0.136 4.205 4.340 0.000 0.000 0.212 236 L C 2.631 179.428 176.870 -0.122 0.000 1.071 236 L CA 1.617 56.412 54.840 -0.075 0.000 0.751 236 L CB -1.534 40.490 42.059 -0.059 0.000 0.889 236 L HN 0.324 nan 8.230 nan 0.000 0.432 237 V N -3.241 116.602 119.914 -0.118 0.000 2.358 237 V HA -0.164 3.956 4.120 0.000 0.000 0.246 237 V C 2.344 178.434 176.094 -0.007 0.000 1.047 237 V CA 1.538 63.761 62.300 -0.129 0.000 1.035 237 V CB -0.665 31.171 31.823 0.021 0.000 0.658 237 V HN 0.230 nan 8.190 nan 0.000 0.452 238 V N 0.014 119.835 119.914 -0.154 0.000 2.295 238 V HA -0.206 3.914 4.120 0.000 0.000 0.246 238 V C 2.602 178.388 176.094 -0.513 0.000 1.049 238 V CA 2.537 64.470 62.300 -0.612 0.000 1.024 238 V CB -0.245 31.013 31.823 -0.942 0.000 0.648 238 V HN 0.554 nan 8.190 nan 0.000 0.447 239 L N -0.921 120.155 121.223 -0.245 0.000 1.990 239 L HA -0.205 4.135 4.340 0.000 0.000 0.213 239 L C 2.560 179.431 176.870 0.001 0.000 1.072 239 L CA 1.967 56.784 54.840 -0.038 0.000 0.755 239 L CB -0.598 41.440 42.059 -0.035 0.000 0.889 239 L HN 0.259 nan 8.230 nan 0.000 0.432 240 V N -1.060 118.796 119.914 -0.096 0.000 2.287 240 V HA -0.369 3.751 4.120 0.000 0.000 0.248 240 V C 2.171 178.191 176.094 -0.124 0.000 1.053 240 V CA 1.959 64.162 62.300 -0.163 0.000 1.027 240 V CB -0.339 31.296 31.823 -0.313 0.000 0.646 240 V HN 0.341 nan 8.190 nan 0.000 0.447 241 Y N -1.455 118.833 120.300 -0.019 0.000 2.092 241 Y HA -0.192 4.358 4.550 0.000 0.000 0.282 241 Y C 2.376 178.386 175.900 0.183 0.000 1.126 241 Y CA 2.167 60.294 58.100 0.045 0.000 1.111 241 Y CB -0.559 37.910 38.460 0.015 0.000 0.987 241 Y HN 0.208 nan 8.280 nan 0.000 0.489 242 F N 0.230 120.264 119.950 0.141 0.000 2.120 242 F HA -0.240 4.287 4.527 0.000 0.000 0.300 242 F C 2.173 177.981 175.800 0.014 0.000 1.095 242 F CA 1.219 59.248 58.000 0.049 0.000 1.249 242 F CB -1.459 37.558 39.000 0.029 0.000 0.995 242 F HN 0.128 nan 8.300 nan 0.000 0.480 243 L N -0.825 120.530 121.223 0.220 0.000 2.362 243 L HA 0.053 4.393 4.340 0.000 0.000 0.219 243 L C -1.109 175.794 176.870 0.056 0.000 1.134 243 L CA 1.273 56.170 54.840 0.096 0.000 0.807 243 L CB -2.789 39.298 42.059 0.047 0.000 0.927 243 L HN -0.087 nan 8.230 nan 0.000 0.447 244 P HA -0.056 nan 4.420 nan 0.000 0.215 244 P C 1.648 178.965 177.300 0.028 0.000 1.157 244 P CA 2.176 65.301 63.100 0.041 0.000 0.856 244 P CB -0.039 31.705 31.700 0.074 0.000 0.786 245 A N -0.404 122.438 122.820 0.037 0.000 2.016 245 A HA -0.093 4.227 4.320 0.000 0.000 0.217 245 A C 1.812 179.386 177.584 -0.018 0.000 1.162 245 A CA 1.096 53.128 52.037 -0.008 0.000 0.662 245 A CB -0.896 18.080 19.000 -0.040 0.000 0.812 245 A HN 0.226 nan 8.150 nan 0.000 0.450 246 Q N -0.634 119.167 119.800 0.002 0.000 2.186 246 Q HA 0.506 4.846 4.340 0.000 0.000 0.241 246 Q C -0.321 175.682 176.000 0.006 0.000 0.849 246 Q CA -0.115 55.686 55.803 -0.004 0.000 1.053 246 Q CB 0.772 29.508 28.738 -0.003 0.000 1.146 246 Q HN 0.509 nan 8.270 nan 0.000 0.475 247 A N 0.077 122.900 122.820 0.005 0.000 2.350 247 A HA 0.775 5.096 4.320 0.000 0.000 0.324 247 A C 0.353 177.933 177.584 -0.007 0.000 1.118 247 A CA -0.449 51.588 52.037 0.000 0.000 0.783 247 A CB 1.035 20.035 19.000 -0.000 0.000 1.236 247 A HN 0.286 nan 8.150 nan 0.000 0.457 248 G N 0.311 109.106 108.800 -0.008 0.000 2.684 248 G HA2 0.398 4.358 3.960 0.000 0.000 0.255 248 G HA3 0.398 4.358 3.960 0.000 0.000 0.255 248 G C 1.142 176.036 174.900 -0.011 0.000 1.219 248 G CA 0.130 45.224 45.100 -0.010 0.000 0.901 248 G HN 1.317 nan 8.290 nan 0.000 0.548 249 G N -0.264 108.529 108.800 -0.011 0.000 2.505 249 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 249 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 249 G C 1.619 176.511 174.900 -0.012 0.000 1.145 249 G CA 1.321 46.415 45.100 -0.011 0.000 0.761 249 G HN 0.788 nan 8.290 nan 0.000 0.571 250 Q N -0.167 119.625 119.800 -0.013 0.000 2.488 250 Q HA 0.127 4.467 4.340 0.000 0.000 0.211 250 Q C 1.981 177.970 176.000 -0.018 0.000 0.967 250 Q CA 0.592 56.386 55.803 -0.014 0.000 0.926 250 Q CB -0.069 28.661 28.738 -0.013 0.000 0.992 250 Q HN 0.269 nan 8.270 nan 0.000 0.506 251 K N 0.560 120.949 120.400 -0.018 0.000 2.148 251 K HA -0.059 4.261 4.320 0.000 0.000 0.204 251 K C 2.005 178.587 176.600 -0.030 0.000 1.050 251 K CA 1.098 57.372 56.287 -0.022 0.000 0.942 251 K CB -0.177 32.313 32.500 -0.016 0.000 0.724 251 K HN 0.331 nan 8.250 nan 0.000 0.446 252 C N 0.356 119.640 119.300 -0.027 0.000 2.413 252 C HA -0.124 4.336 4.460 0.000 0.000 0.276 252 C C 3.042 178.009 174.990 -0.039 0.000 1.248 252 C CA 1.595 60.594 59.018 -0.032 0.000 1.742 252 C CB -0.970 26.756 27.740 -0.023 0.000 2.017 252 C HN 0.603 nan 8.230 nan 0.000 0.481 253 T N 0.176 114.711 114.554 -0.032 0.000 2.896 253 T HA -0.085 4.265 4.350 0.000 0.000 0.263 253 T C 1.779 176.454 174.700 -0.041 0.000 1.050 253 T CA 1.342 63.422 62.100 -0.034 0.000 1.140 253 T CB -0.429 68.424 68.868 -0.026 0.000 0.877 253 T HN 0.589 nan 8.240 nan 0.000 0.457 254 L N 1.669 122.869 121.223 -0.038 0.000 1.997 254 L HA -0.184 4.156 4.340 0.000 0.000 0.216 254 L C 2.668 179.502 176.870 -0.060 0.000 1.074 254 L CA 2.764 57.579 54.840 -0.042 0.000 0.763 254 L CB -0.976 41.063 42.059 -0.035 0.000 0.890 254 L HN 0.551 nan 8.230 nan 0.000 0.434 255 S N 0.100 115.758 115.700 -0.070 0.000 2.383 255 S HA -0.218 4.253 4.470 0.000 0.000 0.229 255 S C 2.028 176.562 174.600 -0.110 0.000 1.030 255 S CA 1.364 59.503 58.200 -0.102 0.000 1.002 255 S CB -0.909 62.223 63.200 -0.114 0.000 0.829 255 S HN 0.487 nan 8.310 nan 0.000 0.467 256 I N 3.298 123.817 120.570 -0.085 0.000 2.194 256 I HA -0.198 3.972 4.170 0.000 0.000 0.246 256 I C 3.082 179.146 176.117 -0.088 0.000 1.093 256 I CA 1.918 63.170 61.300 -0.080 0.000 1.355 256 I CB -1.904 36.062 38.000 -0.057 0.000 1.046 256 I HN 0.654 nan 8.210 nan 0.000 0.413 257 S N 0.642 116.294 115.700 -0.080 0.000 2.383 257 S HA -0.123 4.347 4.470 0.000 0.000 0.229 257 S C 2.046 176.572 174.600 -0.124 0.000 1.030 257 S CA 1.471 59.620 58.200 -0.085 0.000 1.002 257 S CB -0.846 62.316 63.200 -0.064 0.000 0.829 257 S HN 0.247 nan 8.310 nan 0.000 0.467 258 V N 2.109 121.943 119.914 -0.133 0.000 2.548 258 V HA -0.043 4.077 4.120 0.000 0.000 0.249 258 V C 2.553 178.521 176.094 -0.210 0.000 1.055 258 V CA 1.505 63.700 62.300 -0.175 0.000 1.065 258 V CB -0.840 30.890 31.823 -0.156 0.000 0.681 258 V HN 0.494 nan 8.190 nan 0.000 0.462 259 L N -0.640 120.479 121.223 -0.173 0.000 2.046 259 L HA -0.193 4.148 4.340 0.000 0.000 0.208 259 L C 2.440 179.215 176.870 -0.159 0.000 1.077 259 L CA 1.616 56.361 54.840 -0.159 0.000 0.747 259 L CB -0.678 41.307 42.059 -0.124 0.000 0.896 259 L HN 0.307 nan 8.230 nan 0.000 0.432 260 L N -0.184 120.951 121.223 -0.147 0.000 2.017 260 L HA -0.190 4.150 4.340 0.000 0.000 0.208 260 L C 2.941 179.677 176.870 -0.224 0.000 1.073 260 L CA 1.316 56.077 54.840 -0.133 0.000 0.745 260 L CB -0.818 41.185 42.059 -0.095 0.000 0.894 260 L HN 0.225 nan 8.230 nan 0.000 0.432 261 A N 0.503 123.120 122.820 -0.338 0.000 1.877 261 A HA -0.256 4.064 4.320 0.000 0.000 0.216 261 A C 2.287 179.169 177.584 -1.171 0.000 1.186 261 A CA 1.777 53.384 52.037 -0.717 0.000 0.620 261 A CB -0.742 17.902 19.000 -0.593 0.000 0.822 261 A HN 0.629 nan 8.150 nan 0.000 0.443 262 Q N -1.406 117.998 119.800 -0.659 0.000 2.291 262 Q HA -0.116 4.224 4.340 0.000 0.000 0.206 262 Q C 1.437 177.301 176.000 -0.228 0.000 0.976 262 Q CA 1.848 57.393 55.803 -0.430 0.000 0.875 262 Q CB -0.629 27.971 28.738 -0.231 0.000 0.927 262 Q HN 0.445 nan 8.270 nan 0.000 0.450 263 T N 0.766 115.200 114.554 -0.199 0.000 3.044 263 T HA 0.085 4.435 4.350 0.000 0.000 0.255 263 T C 1.590 176.325 174.700 0.057 0.000 1.073 263 T CA 0.076 62.147 62.100 -0.049 0.000 1.125 263 T CB 0.111 68.953 68.868 -0.044 0.000 0.908 263 T HN 0.221 nan 8.240 nan 0.000 0.480 264 I N 1.052 121.630 120.570 0.014 0.000 2.500 264 I HA 0.079 4.249 4.170 0.000 0.000 0.252 264 I C 1.601 177.915 176.117 0.329 0.000 1.142 264 I CA 0.898 62.296 61.300 0.163 0.000 1.451 264 I CB -0.876 37.207 38.000 0.139 0.000 1.093 264 I HN 0.298 nan 8.210 nan 0.000 0.430 265 F N 0.505 120.474 119.950 0.032 0.000 2.102 265 F HA -0.256 4.271 4.527 0.000 0.000 0.298 265 F C 2.442 178.269 175.800 0.045 0.000 1.105 265 F CA 0.751 58.765 58.000 0.022 0.000 1.239 265 F CB -0.341 38.664 39.000 0.008 0.000 0.991 265 F HN 0.025 nan 8.300 nan 0.000 0.474 266 L N -0.722 120.657 121.223 0.260 0.000 2.093 266 L HA -0.221 4.119 4.340 0.000 0.000 0.208 266 L C 2.409 179.409 176.870 0.218 0.000 1.085 266 L CA 1.175 56.118 54.840 0.171 0.000 0.755 266 L CB -0.726 41.390 42.059 0.096 0.000 0.904 266 L HN 0.206 nan 8.230 nan 0.000 0.435 267 F N 0.616 120.596 119.950 0.050 0.000 2.234 267 F HA -0.188 4.339 4.527 0.000 0.000 0.299 267 F C 2.177 177.996 175.800 0.031 0.000 1.087 267 F CA 0.809 58.827 58.000 0.030 0.000 1.340 267 F CB 0.250 39.265 39.000 0.025 0.000 1.031 267 F HN -0.010 nan 8.300 nan 0.000 0.500 268 L N 0.881 122.213 121.223 0.182 0.000 2.179 268 L HA -0.163 4.177 4.340 0.000 0.000 0.208 268 L C 2.461 179.371 176.870 0.066 0.000 1.096 268 L CA 0.747 55.601 54.840 0.023 0.000 0.779 268 L CB -0.652 41.392 42.059 -0.024 0.000 0.922 268 L HN 0.289 nan 8.230 nan 0.000 0.443 269 I N -2.169 118.460 120.570 0.099 0.000 2.493 269 I HA -0.130 4.040 4.170 0.000 0.000 0.254 269 I C 2.519 178.676 176.117 0.066 0.000 1.160 269 I CA 1.278 62.618 61.300 0.066 0.000 1.445 269 I CB -0.620 37.419 38.000 0.065 0.000 1.086 269 I HN 0.072 nan 8.210 nan 0.000 0.433 270 A N 1.471 124.362 122.820 0.118 0.000 1.898 270 A HA -0.179 4.142 4.320 0.000 0.000 0.216 270 A C 2.335 179.978 177.584 0.099 0.000 1.181 270 A CA 1.518 53.618 52.037 0.106 0.000 0.620 270 A CB -0.639 18.449 19.000 0.146 0.000 0.819 270 A HN 0.621 nan 8.150 nan 0.000 0.442 271 Q N 0.069 119.947 119.800 0.131 0.000 2.050 271 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 271 Q C 2.115 178.132 176.000 0.027 0.000 0.980 271 Q CA 1.923 57.774 55.803 0.080 0.000 0.840 271 Q CB -0.301 28.457 28.738 0.033 0.000 0.898 271 Q HN 0.892 nan 8.270 nan 0.000 0.424 272 K N 0.058 120.466 120.400 0.013 0.000 2.057 272 K HA -0.056 4.264 4.320 0.000 0.000 0.206 272 K C 1.947 178.528 176.600 -0.031 0.000 1.050 272 K CA 1.362 57.642 56.287 -0.011 0.000 0.935 272 K CB -0.458 32.037 32.500 -0.009 0.000 0.715 272 K HN -0.074 nan 8.250 nan 0.000 0.439 273 V N 2.396 122.296 119.914 -0.024 0.000 2.490 273 V HA -0.133 3.987 4.120 0.000 0.000 0.250 273 V C -0.796 175.275 176.094 -0.038 0.000 1.061 273 V CA 1.669 63.941 62.300 -0.047 0.000 1.064 273 V CB -0.868 30.935 31.823 -0.032 0.000 0.670 273 V HN 0.347 nan 8.190 nan 0.000 0.461 274 P HA -0.126 nan 4.420 nan 0.000 0.214 274 P C 1.525 178.816 177.300 -0.014 0.000 1.162 274 P CA 1.354 64.450 63.100 -0.006 0.000 0.874 274 P CB -0.019 31.692 31.700 0.018 0.000 0.784 275 E N -0.730 119.461 120.200 -0.014 0.000 2.153 275 E HA -0.108 4.243 4.350 0.000 0.000 0.194 275 E C 1.924 178.504 176.600 -0.034 0.000 0.988 275 E CA 1.391 57.780 56.400 -0.018 0.000 0.811 275 E CB -0.722 28.969 29.700 -0.015 0.000 0.746 275 E HN 0.252 nan 8.360 nan 0.000 0.466 276 T N 0.683 115.204 114.554 -0.056 0.000 2.777 276 T HA -0.168 4.182 4.350 0.000 0.000 0.266 276 T C 2.243 176.903 174.700 -0.067 0.000 1.040 276 T CA 1.566 63.613 62.100 -0.089 0.000 1.141 276 T CB -0.237 68.539 68.868 -0.154 0.000 0.868 276 T HN 0.281 nan 8.240 nan 0.000 0.444 277 S N 2.001 117.669 115.700 -0.053 0.000 2.368 277 S HA 0.014 4.484 4.470 0.000 0.000 0.224 277 S C 2.129 176.715 174.600 -0.023 0.000 1.029 277 S CA 0.772 58.950 58.200 -0.036 0.000 0.988 277 S CB -0.869 62.312 63.200 -0.032 0.000 0.838 277 S HN 0.432 nan 8.310 nan 0.000 0.462 278 L N 1.561 122.772 121.223 -0.019 0.000 2.083 278 L HA -0.090 4.250 4.340 0.000 0.000 0.209 278 L C 2.527 179.391 176.870 -0.010 0.000 1.083 278 L CA 1.209 56.042 54.840 -0.011 0.000 0.752 278 L CB -0.857 41.197 42.059 -0.008 0.000 0.899 278 L HN 0.323 nan 8.230 nan 0.000 0.433 279 N N -0.120 118.571 118.700 -0.015 0.000 2.135 279 N HA -0.066 4.675 4.740 0.000 0.000 0.186 279 N C 0.725 176.231 175.510 -0.007 0.000 1.027 279 N CA 1.286 54.329 53.050 -0.011 0.000 0.849 279 N CB -0.259 38.218 38.487 -0.017 0.000 1.002 279 N HN 0.276 nan 8.380 nan 0.000 0.425 280 V N -1.600 118.306 119.914 -0.013 0.000 3.438 280 V HA 0.583 4.703 4.120 0.000 0.000 0.298 280 V C -2.294 173.800 176.094 0.000 0.000 1.148 280 V CA -2.017 60.281 62.300 -0.002 0.000 0.994 280 V CB 0.702 32.523 31.823 -0.003 0.000 1.236 280 V HN -0.053 nan 8.190 nan 0.000 0.455 281 P HA 0.317 nan 4.420 nan 0.000 0.272 281 P C -1.071 176.233 177.300 0.007 0.000 1.240 281 P CA -0.147 62.959 63.100 0.011 0.000 0.791 281 P CB 0.624 32.336 31.700 0.020 0.000 0.978 282 L N 2.080 123.307 121.223 0.007 0.000 2.362 282 L HA 0.622 4.962 4.340 0.000 0.000 0.275 282 L C 0.185 177.059 176.870 0.006 0.000 0.998 282 L CA -0.785 54.056 54.840 0.001 0.000 0.820 282 L CB 1.332 43.389 42.059 -0.003 0.000 1.270 282 L HN 0.386 nan 8.230 nan 0.000 0.415 283 I N 0.154 120.724 120.570 0.001 0.000 2.630 283 I HA 0.477 4.647 4.170 0.000 0.000 0.279 283 I C -0.491 175.605 176.117 -0.035 0.000 1.235 283 I CA -0.456 60.846 61.300 0.003 0.000 1.096 283 I CB 1.527 39.551 38.000 0.040 0.000 1.318 283 I HN 0.543 nan 8.210 nan 0.000 0.457 284 G N 4.386 113.155 108.800 -0.052 0.000 2.329 284 G HA2 0.620 4.581 3.960 0.000 0.000 0.309 284 G HA3 0.620 4.581 3.960 0.000 0.000 0.309 284 G C -0.277 174.532 174.900 -0.152 0.000 1.110 284 G CA -0.237 44.801 45.100 -0.104 0.000 0.923 284 G HN 0.803 nan 8.290 nan 0.000 0.430 285 K N 1.435 121.645 120.400 -0.316 0.000 3.130 285 K HA 0.089 4.409 4.320 0.000 0.000 0.201 285 K C 1.316 177.055 176.600 -1.435 0.000 1.981 285 K CA -0.389 55.551 56.287 -0.578 0.000 1.473 285 K CB -0.196 32.131 32.500 -0.289 0.000 2.283 285 K HN 0.421 nan 8.250 nan 0.000 0.609 286 Y N 1.735 121.350 120.300 -1.141 0.000 2.314 286 Y HA -0.043 4.507 4.550 0.000 0.000 0.293 286 Y C 1.658 177.233 175.900 -0.541 0.000 1.129 286 Y CA 0.754 58.262 58.100 -0.987 0.000 1.201 286 Y CB 0.272 38.382 38.460 -0.583 0.000 0.999 286 Y HN -0.056 nan 8.280 nan 0.000 0.541 287 L N -0.170 120.874 121.223 -0.298 0.000 2.042 287 L HA -0.295 4.045 4.340 0.000 0.000 0.210 287 L C 2.144 178.940 176.870 -0.123 0.000 1.076 287 L CA 1.395 56.128 54.840 -0.178 0.000 0.749 287 L CB -0.556 41.431 42.059 -0.119 0.000 0.893 287 L HN 0.306 nan 8.230 nan 0.000 0.432 288 I N -0.839 119.631 120.570 -0.166 0.000 2.286 288 I HA -0.301 3.869 4.170 0.000 0.000 0.248 288 I C 2.396 178.663 176.117 0.251 0.000 1.115 288 I CA 1.445 62.756 61.300 0.019 0.000 1.392 288 I CB -0.363 37.651 38.000 0.023 0.000 1.065 288 I HN 0.146 nan 8.210 nan 0.000 0.418 289 F N 0.132 120.112 119.950 0.051 0.000 2.134 289 F HA -0.216 4.311 4.527 0.000 0.000 0.299 289 F C 2.548 178.397 175.800 0.081 0.000 1.097 289 F CA 0.578 58.630 58.000 0.088 0.000 1.264 289 F CB -0.513 38.516 39.000 0.049 0.000 1.001 289 F HN -0.117 nan 8.300 nan 0.000 0.479 290 V N -0.448 119.540 119.914 0.124 0.000 2.379 290 V HA -0.292 3.829 4.120 0.000 0.000 0.245 290 V C 2.171 178.293 176.094 0.045 0.000 1.044 290 V CA 1.455 63.763 62.300 0.013 0.000 1.036 290 V CB -0.425 31.346 31.823 -0.088 0.000 0.664 290 V HN 0.253 nan 8.190 nan 0.000 0.453 291 M N -0.407 119.237 119.600 0.073 0.000 2.156 291 M HA -0.049 4.431 4.480 0.000 0.000 0.264 291 M C 1.875 178.231 176.300 0.094 0.000 1.067 291 M CA 1.688 57.024 55.300 0.061 0.000 1.131 291 M CB -0.797 31.837 32.600 0.058 0.000 1.368 291 M HN 0.455 nan 8.290 nan 0.000 0.416 292 F N -0.713 119.259 119.950 0.037 0.000 2.128 292 F HA -0.078 4.449 4.527 0.000 0.000 0.295 292 F C 1.744 177.556 175.800 0.020 0.000 1.100 292 F CA 1.244 59.266 58.000 0.037 0.000 1.260 292 F CB -0.596 38.446 39.000 0.069 0.000 1.009 292 F HN -0.098 nan 8.300 nan 0.000 0.476 293 V N -0.124 119.631 119.914 -0.266 0.000 2.358 293 V HA -0.245 3.875 4.120 0.000 0.000 0.246 293 V C 2.718 178.649 176.094 -0.273 0.000 1.047 293 V CA 1.949 63.999 62.300 -0.418 0.000 1.035 293 V CB -0.942 30.844 31.823 -0.063 0.000 0.658 293 V HN 0.563 nan 8.190 nan 0.000 0.452 294 S N -0.746 114.873 115.700 -0.134 0.000 2.368 294 S HA -0.232 4.238 4.470 0.000 0.000 0.225 294 S C 2.046 176.578 174.600 -0.114 0.000 1.030 294 S CA 1.972 60.118 58.200 -0.090 0.000 0.999 294 S CB -0.293 62.882 63.200 -0.042 0.000 0.844 294 S HN 0.490 nan 8.310 nan 0.000 0.459 295 M N 0.602 120.122 119.600 -0.133 0.000 2.117 295 M HA -0.039 4.441 4.480 0.000 0.000 0.262 295 M C 1.914 178.123 176.300 -0.152 0.000 1.065 295 M CA 1.377 56.606 55.300 -0.117 0.000 1.114 295 M CB -0.283 32.270 32.600 -0.079 0.000 1.361 295 M HN 0.356 nan 8.290 nan 0.000 0.408 296 L N -0.267 120.792 121.223 -0.273 0.000 2.131 296 L HA -0.110 4.230 4.340 0.000 0.000 0.206 296 L C 2.489 179.272 176.870 -0.145 0.000 1.087 296 L CA 0.727 55.415 54.840 -0.253 0.000 0.767 296 L CB -0.926 40.851 42.059 -0.470 0.000 0.917 296 L HN 0.388 nan 8.230 nan 0.000 0.441 297 I N -1.889 118.595 120.570 -0.144 0.000 2.226 297 I HA -0.162 4.008 4.170 0.000 0.000 0.245 297 I C 2.322 178.420 176.117 -0.031 0.000 1.100 297 I CA 1.428 62.694 61.300 -0.056 0.000 1.374 297 I CB -1.154 36.811 38.000 -0.058 0.000 1.057 297 I HN -0.155 nan 8.210 nan 0.000 0.413 298 V N 0.701 120.578 119.914 -0.062 0.000 2.295 298 V HA -0.258 3.862 4.120 0.000 0.000 0.246 298 V C 2.709 178.782 176.094 -0.035 0.000 1.049 298 V CA 2.293 64.561 62.300 -0.052 0.000 1.024 298 V CB -0.596 31.189 31.823 -0.063 0.000 0.648 298 V HN 0.454 nan 8.190 nan 0.000 0.447 299 M N -0.177 119.400 119.600 -0.039 0.000 2.156 299 M HA -0.080 4.400 4.480 0.000 0.000 0.264 299 M C 2.071 178.385 176.300 0.024 0.000 1.067 299 M CA 1.398 56.689 55.300 -0.016 0.000 1.131 299 M CB -1.734 30.850 32.600 -0.027 0.000 1.368 299 M HN 0.403 nan 8.290 nan 0.000 0.416 300 N N 0.581 119.308 118.700 0.045 0.000 2.104 300 N HA -0.145 4.595 4.740 0.000 0.000 0.190 300 N C 1.927 177.563 175.510 0.209 0.000 1.024 300 N CA 1.711 54.851 53.050 0.149 0.000 0.853 300 N CB -0.785 37.798 38.487 0.161 0.000 1.008 300 N HN 0.397 nan 8.380 nan 0.000 0.424 301 C N 0.650 120.006 119.300 0.092 0.000 2.413 301 C HA -0.080 4.380 4.460 0.000 0.000 0.276 301 C C 2.991 177.963 174.990 -0.030 0.000 1.236 301 C CA 0.965 59.964 59.018 -0.032 0.000 1.735 301 C CB -1.311 26.385 27.740 -0.073 0.000 2.031 301 C HN 0.443 nan 8.230 nan 0.000 0.474 302 V N 0.113 120.024 119.914 -0.006 0.000 2.427 302 V HA -0.123 3.997 4.120 0.000 0.000 0.248 302 V C 2.002 178.108 176.094 0.019 0.000 1.051 302 V CA 2.026 64.322 62.300 -0.007 0.000 1.048 302 V CB -0.860 30.959 31.823 -0.008 0.000 0.666 302 V HN 0.569 nan 8.190 nan 0.000 0.456 303 I N 0.291 120.893 120.570 0.054 0.000 2.252 303 I HA -0.143 4.027 4.170 0.000 0.000 0.245 303 I C 2.747 178.929 176.117 0.108 0.000 1.102 303 I CA 1.743 63.091 61.300 0.081 0.000 1.385 303 I CB -0.425 37.636 38.000 0.101 0.000 1.064 303 I HN 0.332 nan 8.210 nan 0.000 0.414 304 V N 1.689 121.698 119.914 0.157 0.000 2.282 304 V HA -0.283 3.837 4.120 0.000 0.000 0.249 304 V C 2.451 178.558 176.094 0.022 0.000 1.057 304 V CA 2.377 64.770 62.300 0.156 0.000 1.032 304 V CB -0.311 31.458 31.823 -0.089 0.000 0.645 304 V HN 0.468 nan 8.190 nan 0.000 0.447 305 L N 1.127 122.337 121.223 -0.021 0.000 1.994 305 L HA -0.155 4.185 4.340 0.000 0.000 0.208 305 L C 2.213 179.082 176.870 -0.002 0.000 1.071 305 L CA 2.952 57.774 54.840 -0.031 0.000 0.745 305 L CB -1.570 40.465 42.059 -0.040 0.000 0.892 305 L HN 0.461 nan 8.230 nan 0.000 0.431 306 N N -0.480 118.228 118.700 0.013 0.000 2.104 306 N HA -0.183 4.557 4.740 0.000 0.000 0.190 306 N C 1.720 177.249 175.510 0.031 0.000 1.024 306 N CA 1.831 54.894 53.050 0.021 0.000 0.853 306 N CB -0.381 38.123 38.487 0.028 0.000 1.008 306 N HN 0.318 nan 8.380 nan 0.000 0.424 307 V N 0.075 120.020 119.914 0.051 0.000 2.255 307 V HA -0.233 3.887 4.120 0.000 0.000 0.247 307 V C 2.402 178.518 176.094 0.038 0.000 1.051 307 V CA 2.124 64.461 62.300 0.061 0.000 1.018 307 V CB -1.053 30.831 31.823 0.103 0.000 0.641 307 V HN 0.590 nan 8.190 nan 0.000 0.445 308 S N -0.098 115.618 115.700 0.027 0.000 2.447 308 S HA -0.098 4.372 4.470 0.000 0.000 0.233 308 S C 1.971 176.571 174.600 0.001 0.000 1.006 308 S CA 1.292 59.496 58.200 0.008 0.000 0.957 308 S CB -0.260 62.931 63.200 -0.014 0.000 0.773 308 S HN 0.454 nan 8.310 nan 0.000 0.507 309 L N 1.312 122.537 121.223 0.003 0.000 2.102 309 L HA 0.254 4.594 4.340 0.000 0.000 0.202 309 L C 2.554 179.428 176.870 0.006 0.000 1.076 309 L CA 1.974 56.815 54.840 0.001 0.000 0.761 309 L CB -1.299 40.759 42.059 -0.000 0.000 0.921 309 L HN 0.354 nan 8.230 nan 0.000 0.444 310 R N 0.939 121.447 120.500 0.013 0.000 2.105 310 R HA -0.076 4.264 4.340 0.000 0.000 0.239 310 R C 1.020 177.328 176.300 0.013 0.000 1.135 310 R CA 1.318 57.428 56.100 0.016 0.000 0.967 310 R CB -1.241 29.074 30.300 0.025 0.000 0.861 310 R HN 0.409 nan 8.270 nan 0.000 0.442 445 K N 1.017 121.395 120.400 -0.037 0.000 2.509 445 K HA 0.197 4.517 4.320 0.000 0.000 0.205 445 K C 1.749 178.296 176.600 -0.090 0.000 1.336 445 K CA 0.207 56.468 56.287 -0.043 0.000 0.912 445 K CB 0.557 33.053 32.500 -0.007 0.000 1.568 445 K HN 0.234 nan 8.250 nan 0.000 0.475 446 V N 2.118 121.991 119.914 -0.068 0.000 3.541 446 V HA 0.012 4.132 4.120 0.000 0.000 0.267 446 V C 1.829 177.840 176.094 -0.139 0.000 1.213 446 V CA 0.880 63.115 62.300 -0.109 0.000 1.149 446 V CB -0.301 31.511 31.823 -0.018 0.000 0.822 446 V HN 0.251 nan 8.190 nan 0.000 0.462 447 I N 0.004 120.519 120.570 -0.090 0.000 2.333 447 I HA -0.121 4.050 4.170 0.000 0.000 0.246 447 I C 2.213 178.265 176.117 -0.108 0.000 1.106 447 I CA 1.125 62.392 61.300 -0.055 0.000 1.411 447 I CB -0.278 37.710 38.000 -0.020 0.000 1.082 447 I HN 0.290 nan 8.210 nan 0.000 0.420 448 D N 1.362 121.669 120.400 -0.155 0.000 2.087 448 D HA -0.169 4.471 4.640 0.000 0.000 0.192 448 D C 2.123 178.223 176.300 -0.333 0.000 0.993 448 D CA 1.245 55.126 54.000 -0.198 0.000 0.828 448 D CB -0.290 40.404 40.800 -0.176 0.000 0.968 448 D HN 0.140 nan 8.370 nan 0.000 0.448 449 K N 0.976 121.028 120.400 -0.580 0.000 2.097 449 K HA 0.043 4.363 4.320 0.000 0.000 0.205 449 K C 2.078 177.870 176.600 -1.348 0.000 1.050 449 K CA 0.827 56.255 56.287 -1.431 0.000 0.938 449 K CB -0.706 30.591 32.500 -2.005 0.000 0.718 449 K HN 0.094 nan 8.250 nan 0.000 0.442 450 A N 0.859 123.233 122.820 -0.743 0.000 1.986 450 A HA -0.205 4.115 4.320 0.000 0.000 0.220 450 A C 2.528 179.979 177.584 -0.222 0.000 1.171 450 A CA 1.781 53.622 52.037 -0.328 0.000 0.640 450 A CB -0.941 18.017 19.000 -0.070 0.000 0.811 450 A HN 0.384 nan 8.150 nan 0.000 0.451 451 C N -2.538 116.698 119.300 -0.106 0.000 2.467 451 C HA 0.103 4.563 4.460 0.000 0.000 0.279 451 C C 2.367 177.482 174.990 0.210 0.000 1.347 451 C CA 0.458 59.544 59.018 0.114 0.000 1.748 451 C CB -1.480 26.351 27.740 0.152 0.000 1.977 451 C HN 0.702 nan 8.230 nan 0.000 0.501 452 F N -0.126 119.749 119.950 -0.125 0.000 2.128 452 F HA -0.101 4.427 4.527 0.000 0.000 0.295 452 F C 2.446 178.539 175.800 0.489 0.000 1.100 452 F CA 0.979 59.037 58.000 0.097 0.000 1.260 452 F CB -0.168 38.774 39.000 -0.097 0.000 1.009 452 F HN 0.380 nan 8.300 nan 0.000 0.476 453 W N 1.362 122.703 121.300 0.068 0.000 2.363 453 W HA -0.183 4.477 4.660 0.000 0.000 0.296 453 W C 2.274 178.709 176.519 -0.140 0.000 1.212 453 W CA 0.762 58.053 57.345 -0.090 0.000 1.260 453 W CB -0.473 28.935 29.460 -0.087 0.000 1.131 453 W HN 0.112 nan 8.180 nan 0.000 0.530 454 I N -0.205 120.364 120.570 -0.003 0.000 2.090 454 I HA -0.193 3.977 4.170 0.000 0.000 0.236 454 I C 2.612 178.697 176.117 -0.054 0.000 1.064 454 I CA 1.942 63.077 61.300 -0.275 0.000 1.324 454 I CB -1.555 35.915 38.000 -0.884 0.000 1.044 454 I HN -0.127 nan 8.210 nan 0.000 0.399 455 A N 1.312 124.175 122.820 0.071 0.000 1.869 455 A HA -0.253 4.067 4.320 0.000 0.000 0.218 455 A C 2.376 180.082 177.584 0.203 0.000 1.203 455 A CA 2.585 54.720 52.037 0.164 0.000 0.638 455 A CB -1.320 17.887 19.000 0.345 0.000 0.831 455 A HN 0.573 nan 8.150 nan 0.000 0.450 456 L N -0.399 120.959 121.223 0.225 0.000 2.042 456 L HA -0.147 4.193 4.340 0.000 0.000 0.210 456 L C 2.371 179.283 176.870 0.071 0.000 1.076 456 L CA 1.796 56.714 54.840 0.131 0.000 0.749 456 L CB -0.334 41.703 42.059 -0.036 0.000 0.893 456 L HN 0.454 nan 8.230 nan 0.000 0.432 457 L N -1.856 119.392 121.223 0.042 0.000 2.072 457 L HA -0.158 4.182 4.340 0.000 0.000 0.205 457 L C 2.402 179.291 176.870 0.031 0.000 1.079 457 L CA 0.650 55.496 54.840 0.009 0.000 0.752 457 L CB -0.595 41.454 42.059 -0.017 0.000 0.906 457 L HN 0.299 nan 8.230 nan 0.000 0.436 458 L N -0.588 120.659 121.223 0.040 0.000 2.056 458 L HA -0.171 4.169 4.340 0.000 0.000 0.207 458 L C 2.187 179.137 176.870 0.134 0.000 1.078 458 L CA 1.655 56.519 54.840 0.041 0.000 0.749 458 L CB -0.494 41.563 42.059 -0.003 0.000 0.901 458 L HN 0.079 nan 8.230 nan 0.000 0.433 459 F N -1.188 118.743 119.950 -0.030 0.000 2.604 459 F HA -0.161 4.366 4.527 0.000 0.000 0.298 459 F C 2.195 177.941 175.800 -0.090 0.000 1.131 459 F CA 0.545 58.520 58.000 -0.040 0.000 1.457 459 F CB 0.266 39.270 39.000 0.007 0.000 1.095 459 F HN 0.391 nan 8.300 nan 0.000 0.574 460 S N 0.108 115.845 115.700 0.061 0.000 2.502 460 S HA -0.049 4.421 4.470 0.000 0.000 0.228 460 S C 1.823 176.378 174.600 -0.075 0.000 1.061 460 S CA 0.373 58.525 58.200 -0.081 0.000 0.935 460 S CB -0.782 62.387 63.200 -0.051 0.000 0.809 460 S HN 0.498 nan 8.310 nan 0.000 0.510 461 I N 0.923 121.501 120.570 0.014 0.000 2.286 461 I HA 0.233 4.403 4.170 0.000 0.000 0.245 461 I C 2.458 178.593 176.117 0.031 0.000 1.104 461 I CA 1.365 62.716 61.300 0.085 0.000 1.397 461 I CB -1.317 36.749 38.000 0.109 0.000 1.072 461 I HN 0.309 nan 8.210 nan 0.000 0.417 462 G N 0.881 109.692 108.800 0.019 0.000 2.480 462 G HA2 -0.249 3.712 3.960 0.000 0.000 0.216 462 G HA3 -0.249 3.712 3.960 0.000 0.000 0.216 462 G C 1.595 176.425 174.900 -0.116 0.000 1.200 462 G CA 1.620 46.726 45.100 0.010 0.000 0.782 462 G HN 0.391 nan 8.290 nan 0.000 0.554 463 T N 1.021 115.436 114.554 -0.231 0.000 2.665 463 T HA -0.079 4.271 4.350 0.000 0.000 0.268 463 T C 2.437 176.543 174.700 -0.991 0.000 1.035 463 T CA 1.147 62.827 62.100 -0.701 0.000 1.151 463 T CB -0.266 68.133 68.868 -0.783 0.000 0.862 463 T HN 0.140 nan 8.240 nan 0.000 0.438 464 L N 0.418 121.312 121.223 -0.548 0.000 1.989 464 L HA -0.158 4.182 4.340 0.000 0.000 0.211 464 L C 3.037 179.738 176.870 -0.281 0.000 1.071 464 L CA 1.566 56.195 54.840 -0.351 0.000 0.749 464 L CB -0.753 41.193 42.059 -0.188 0.000 0.890 464 L HN 0.267 nan 8.230 nan 0.000 0.431 465 A N 0.196 122.894 122.820 -0.204 0.000 1.908 465 A HA -0.211 4.109 4.320 0.000 0.000 0.218 465 A C 2.157 179.687 177.584 -0.090 0.000 1.181 465 A CA 1.720 53.663 52.037 -0.155 0.000 0.627 465 A CB -0.723 18.269 19.000 -0.013 0.000 0.818 465 A HN 0.401 nan 8.150 nan 0.000 0.445 466 I N -1.543 118.968 120.570 -0.099 0.000 2.315 466 I HA -0.234 3.936 4.170 0.000 0.000 0.248 466 I C 2.323 178.499 176.117 0.098 0.000 1.117 466 I CA 1.203 62.507 61.300 0.007 0.000 1.404 466 I CB -0.413 37.581 38.000 -0.011 0.000 1.071 466 I HN 0.378 nan 8.210 nan 0.000 0.419 467 F N 0.612 120.447 119.950 -0.191 0.000 2.146 467 F HA -0.208 4.319 4.527 0.000 0.000 0.298 467 F C 2.437 177.907 175.800 -0.550 0.000 1.096 467 F CA 0.604 58.360 58.000 -0.406 0.000 1.275 467 F CB -0.221 38.534 39.000 -0.408 0.000 1.008 467 F HN 0.016 nan 8.300 nan 0.000 0.480 468 L N -0.252 120.878 121.223 -0.154 0.000 2.012 468 L HA -0.235 4.105 4.340 0.000 0.000 0.210 468 L C 2.432 179.347 176.870 0.076 0.000 1.073 468 L CA 1.573 56.332 54.840 -0.135 0.000 0.748 468 L CB -1.206 40.539 42.059 -0.524 0.000 0.891 468 L HN 0.139 nan 8.230 nan 0.000 0.431 469 T N -0.208 114.400 114.554 0.090 0.000 2.652 469 T HA -0.165 4.186 4.350 0.000 0.000 0.267 469 T C 1.833 176.608 174.700 0.125 0.000 1.039 469 T CA 1.511 63.691 62.100 0.133 0.000 1.153 469 T CB -0.693 68.284 68.868 0.182 0.000 0.863 469 T HN 0.577 nan 8.240 nan 0.000 0.428 470 G N 0.713 109.558 108.800 0.075 0.000 2.446 470 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 470 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 470 G C 1.237 176.216 174.900 0.132 0.000 1.168 470 G CA 0.975 46.115 45.100 0.067 0.000 0.771 470 G HN 0.655 nan 8.290 nan 0.000 0.551 471 H N -1.571 117.519 119.070 0.034 0.000 2.423 471 H HA 0.019 4.575 4.556 0.000 0.000 0.297 471 H C 2.212 177.525 175.328 -0.024 0.000 1.075 471 H CA 0.757 56.796 56.048 -0.016 0.000 1.342 471 H CB -0.035 29.736 29.762 0.016 0.000 1.395 471 H HN 0.393 nan 8.280 nan 0.000 0.530 472 F N 1.595 121.583 119.950 0.064 0.000 2.186 472 F HA -0.141 4.386 4.527 0.000 0.000 0.299 472 F C 2.228 177.968 175.800 -0.099 0.000 1.090 472 F CA 1.231 59.217 58.000 -0.023 0.000 1.307 472 F CB -0.171 38.798 39.000 -0.051 0.000 1.019 472 F HN 0.066 nan 8.300 nan 0.000 0.489 473 N N -0.907 117.842 118.700 0.082 0.000 2.216 473 N HA -0.179 4.561 4.740 0.000 0.000 0.183 473 N C 1.801 177.194 175.510 -0.194 0.000 1.017 473 N CA 0.674 53.709 53.050 -0.024 0.000 0.861 473 N CB 0.071 38.573 38.487 0.026 0.000 0.986 473 N HN 0.292 nan 8.380 nan 0.000 0.428 474 Q N 0.433 120.065 119.800 -0.280 0.000 1.994 474 Q HA -0.065 4.275 4.340 0.000 0.000 0.198 474 Q C 2.398 177.831 176.000 -0.945 0.000 0.976 474 Q CA 1.118 56.538 55.803 -0.639 0.000 0.828 474 Q CB -0.636 27.741 28.738 -0.603 0.000 0.894 474 Q HN 0.282 nan 8.270 nan 0.000 0.432 475 V N 2.010 121.537 119.914 -0.646 0.000 2.392 475 V HA -0.181 3.939 4.120 0.000 0.000 0.249 475 V C -0.668 175.249 176.094 -0.295 0.000 1.059 475 V CA 1.752 63.796 62.300 -0.427 0.000 1.051 475 V CB -2.237 29.428 31.823 -0.263 0.000 0.658 475 V HN 0.269 nan 8.190 nan 0.000 0.455 476 P HA -0.062 nan 4.420 nan 0.000 0.222 476 P C 1.486 178.702 177.300 -0.140 0.000 1.153 476 P CA 1.156 64.101 63.100 -0.258 0.000 0.798 476 P CB 0.107 31.610 31.700 -0.327 0.000 0.796 477 E N -0.949 119.155 120.200 -0.161 0.000 2.086 477 E HA 0.003 4.353 4.350 0.000 0.000 0.190 477 E C 1.034 177.720 176.600 0.143 0.000 0.975 477 E CA 0.103 56.484 56.400 -0.032 0.000 0.813 477 E CB -0.315 29.359 29.700 -0.043 0.000 0.768 477 E HN 0.250 nan 8.360 nan 0.000 0.457 478 F N 0.000 119.917 119.950 -0.054 0.000 2.286 478 F HA 0.000 4.527 4.527 0.000 0.000 0.279 478 F CA 0.000 57.971 58.000 -0.049 0.000 1.383 478 F CB 0.000 38.967 39.000 -0.055 0.000 1.145 478 F HN 0.000 nan 8.300 nan 0.000 0.574