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 1jif_1_B DATA FIRST_RESID 201 DATA SEQUENCE MVKFLGAVPV LTAVDVPANV SFWVDTLGFE KDFGDRDFAG VRRGDIRLHI DATA SEQUENCE SRTEHQIVAD NTSAWIEVTD PDALHEEWAR AVSTDYADTS GPAMTPVGES DATA SEQUENCE PAGREFAVRD PAGNCVHFTA GE 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 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.318 176.300 0.031 0.000 1.140 201 M CA 0.000 55.318 55.300 0.030 0.000 0.988 201 M CB 0.000 32.625 32.600 0.041 0.000 1.302 202 V N 3.914 123.853 119.914 0.042 0.000 2.555 202 V HA 0.355 4.548 4.120 0.120 0.000 0.286 202 V C 0.006 176.129 176.094 0.049 0.000 1.044 202 V CA -0.117 62.181 62.300 -0.004 0.000 1.026 202 V CB 1.078 32.868 31.823 -0.054 0.000 0.981 202 V HN 0.662 nan 8.190 nan 0.000 0.480 203 K N 3.607 124.002 120.400 -0.007 0.000 2.156 203 K HA 0.614 5.006 4.320 0.120 0.000 0.254 203 K C -1.015 175.596 176.600 0.017 0.000 0.950 203 K CA -0.570 55.772 56.287 0.092 0.000 0.849 203 K CB 1.154 33.685 32.500 0.052 0.000 1.100 203 K HN 0.385 nan 8.250 nan 0.000 0.434 204 F N 3.079 123.031 119.950 0.004 0.000 2.347 204 F HA 0.302 4.901 4.527 0.120 0.000 0.366 204 F C 1.085 176.889 175.800 0.006 0.000 1.107 204 F CA -0.503 57.500 58.000 0.005 0.000 1.058 204 F CB 0.517 39.519 39.000 0.003 0.000 1.236 204 F HN 0.296 nan 8.300 nan 0.000 0.456 205 L N 2.148 123.436 121.223 0.108 0.000 2.202 205 L HA 0.388 4.800 4.340 0.120 0.000 0.205 205 L C 1.152 178.065 176.870 0.072 0.000 1.083 205 L CA 0.384 55.267 54.840 0.072 0.000 0.790 205 L CB -0.117 41.961 42.059 0.031 0.000 0.942 205 L HN 0.702 nan 8.230 nan 0.000 0.452 206 G N -0.920 107.926 108.800 0.078 0.000 2.547 206 G HA2 0.647 4.679 3.960 0.120 0.000 0.291 206 G HA3 0.647 4.679 3.960 0.120 0.000 0.291 206 G C -2.154 172.783 174.900 0.062 0.000 1.471 206 G CA 0.110 45.246 45.100 0.060 0.000 0.798 206 G HN 0.060 nan 8.290 nan 0.000 0.504 207 A N -0.550 122.296 122.820 0.043 0.000 2.475 207 A HA 0.842 5.234 4.320 0.120 0.000 0.301 207 A C -1.250 176.333 177.584 -0.003 0.000 1.059 207 A CA -0.673 51.385 52.037 0.036 0.000 0.710 207 A CB 2.186 21.213 19.000 0.045 0.000 1.288 207 A HN 1.582 nan 8.150 nan 0.000 0.408 208 V N 3.139 123.033 119.914 -0.033 0.000 2.380 208 V HA 0.389 4.581 4.120 0.120 0.000 0.286 208 V C -2.388 173.643 176.094 -0.105 0.000 1.015 208 V CA -1.206 61.016 62.300 -0.129 0.000 0.834 208 V CB 1.123 32.762 31.823 -0.306 0.000 1.009 208 V HN 0.861 nan 8.190 nan 0.000 0.428 209 P HA 0.323 nan 4.420 nan 0.000 0.272 209 P C -0.888 176.368 177.300 -0.072 0.000 1.230 209 P CA -0.211 62.857 63.100 -0.053 0.000 0.788 209 P CB 0.785 32.448 31.700 -0.060 0.000 0.949 210 V N 3.141 123.047 119.914 -0.012 0.000 2.376 210 V HA 0.254 4.447 4.120 0.120 0.000 0.287 210 V C 0.212 176.283 176.094 -0.038 0.000 1.015 210 V CA -0.560 61.745 62.300 0.008 0.000 0.834 210 V CB 0.932 32.829 31.823 0.123 0.000 1.001 210 V HN 0.391 nan 8.190 nan 0.000 0.428 211 L N 4.248 125.403 121.223 -0.114 0.000 2.439 211 L HA 0.661 5.073 4.340 0.120 0.000 0.261 211 L C 0.711 177.539 176.870 -0.068 0.000 1.153 211 L CA -0.149 54.630 54.840 -0.103 0.000 0.808 211 L CB 1.486 43.437 42.059 -0.181 0.000 1.126 211 L HN 0.757 nan 8.230 nan 0.000 0.460 212 T N -1.115 113.422 114.554 -0.029 0.000 2.924 212 T HA 0.866 5.288 4.350 0.120 0.000 0.291 212 T C -0.686 174.008 174.700 -0.009 0.000 1.045 212 T CA -0.824 61.270 62.100 -0.009 0.000 1.015 212 T CB 2.300 71.184 68.868 0.026 0.000 1.103 212 T HN 0.820 nan 8.240 nan 0.000 0.496 213 A N 1.155 123.971 122.820 -0.007 0.000 2.589 213 A HA 0.661 5.054 4.320 0.120 0.000 0.296 213 A C 0.564 178.145 177.584 -0.005 0.000 1.062 213 A CA -0.742 51.290 52.037 -0.009 0.000 0.686 213 A CB 1.276 20.266 19.000 -0.016 0.000 1.282 213 A HN 0.754 nan 8.150 nan 0.000 0.404 214 V N 0.549 120.456 119.914 -0.011 0.000 2.591 214 V HA -0.009 4.184 4.120 0.120 0.000 0.249 214 V C 0.594 176.679 176.094 -0.015 0.000 1.053 214 V CA 2.085 64.376 62.300 -0.015 0.000 1.068 214 V CB -0.166 31.643 31.823 -0.023 0.000 0.689 214 V HN 0.825 nan 8.190 nan 0.000 0.462 215 D N -0.255 120.135 120.400 -0.016 0.000 2.477 215 D HA 0.233 4.945 4.640 0.120 0.000 0.239 215 D C 0.776 177.071 176.300 -0.008 0.000 1.102 215 D CA 0.012 54.004 54.000 -0.012 0.000 0.901 215 D CB 1.674 42.463 40.800 -0.017 0.000 1.026 215 D HN -0.030 nan 8.370 nan 0.000 0.515 216 V N 5.183 125.093 119.914 -0.007 0.000 2.307 216 V HA -0.106 4.086 4.120 0.120 0.000 0.245 216 V C -0.813 175.278 176.094 -0.004 0.000 1.045 216 V CA 1.359 63.650 62.300 -0.015 0.000 1.024 216 V CB -1.016 30.793 31.823 -0.024 0.000 0.651 216 V HN 0.457 nan 8.190 nan 0.000 0.449 217 P HA -0.191 nan 4.420 nan 0.000 0.216 217 P C 1.687 178.999 177.300 0.020 0.000 1.153 217 P CA 2.116 65.222 63.100 0.010 0.000 0.858 217 P CB -0.139 31.567 31.700 0.010 0.000 0.789 218 A N -0.812 122.017 122.820 0.015 0.000 1.933 218 A HA -0.230 4.162 4.320 0.120 0.000 0.218 218 A C 2.263 179.877 177.584 0.050 0.000 1.175 218 A CA 2.116 54.164 52.037 0.019 0.000 0.628 218 A CB -1.596 17.401 19.000 -0.005 0.000 0.814 218 A HN 0.143 nan 8.150 nan 0.000 0.444 219 N N -0.225 118.509 118.700 0.056 0.000 2.216 219 N HA -0.090 4.722 4.740 0.120 0.000 0.183 219 N C 1.481 177.144 175.510 0.255 0.000 1.017 219 N CA 1.344 54.479 53.050 0.142 0.000 0.861 219 N CB -0.277 38.282 38.487 0.119 0.000 0.986 219 N HN 0.139 nan 8.380 nan 0.000 0.428 220 V N -0.233 119.758 119.914 0.128 0.000 2.332 220 V HA -0.226 3.966 4.120 0.120 0.000 0.248 220 V C 2.398 178.572 176.094 0.132 0.000 1.055 220 V CA 1.990 64.356 62.300 0.110 0.000 1.038 220 V CB -0.855 30.978 31.823 0.016 0.000 0.651 220 V HN 0.406 nan 8.190 nan 0.000 0.450 221 S N -0.875 114.882 115.700 0.096 0.000 2.382 221 S HA -0.203 4.339 4.470 0.120 0.000 0.228 221 S C 1.882 176.508 174.600 0.043 0.000 1.027 221 S CA 1.698 59.933 58.200 0.059 0.000 0.991 221 S CB -0.442 62.782 63.200 0.041 0.000 0.823 221 S HN 0.572 nan 8.310 nan 0.000 0.469 222 F N 0.886 120.777 119.950 -0.099 0.000 2.069 222 F HA -0.085 4.512 4.527 0.117 0.000 0.298 222 F C 1.630 177.219 175.800 -0.352 0.000 1.113 222 F CA 1.793 59.637 58.000 -0.259 0.000 1.214 222 F CB -0.851 37.933 39.000 -0.360 0.000 0.978 222 F HN 0.317 nan 8.300 nan 0.000 0.474 223 W N -0.319 120.849 121.300 -0.220 0.000 2.363 223 W HA -0.125 4.601 4.660 0.109 0.000 0.296 223 W C 2.412 178.779 176.519 -0.254 0.000 1.212 223 W CA 1.702 58.791 57.345 -0.426 0.000 1.260 223 W CB -0.895 28.318 29.460 -0.412 0.000 1.131 223 W HN -0.163 nan 8.180 nan 0.000 0.530 224 V N -0.249 119.705 119.914 0.066 0.000 2.341 224 V HA -0.177 4.015 4.120 0.120 0.000 0.240 224 V C 1.770 177.868 176.094 0.007 0.000 1.035 224 V CA 1.918 64.278 62.300 0.100 0.000 1.033 224 V CB -0.693 31.183 31.823 0.088 0.000 0.678 224 V HN -0.007 nan 8.190 nan 0.000 0.464 225 D N -0.279 120.092 120.400 -0.049 0.000 2.194 225 D HA -0.083 4.630 4.640 0.120 0.000 0.204 225 D C 2.072 178.285 176.300 -0.145 0.000 0.964 225 D CA 1.628 55.588 54.000 -0.067 0.000 0.846 225 D CB 0.047 40.822 40.800 -0.041 0.000 0.962 225 D HN 0.384 nan 8.370 nan 0.000 0.490 226 T N 0.444 114.815 114.554 -0.305 0.000 3.004 226 T HA 0.168 4.590 4.350 0.120 0.000 0.243 226 T C 1.912 176.274 174.700 -0.563 0.000 1.020 226 T CA 0.053 61.892 62.100 -0.435 0.000 1.145 226 T CB 0.377 68.889 68.868 -0.594 0.000 0.876 226 T HN 0.025 nan 8.240 nan 0.000 0.449 227 L N 0.799 121.577 121.223 -0.742 0.000 2.592 227 L HA 0.306 4.718 4.340 0.120 0.000 0.227 227 L C 1.682 178.590 176.870 0.063 0.000 1.127 227 L CA 0.206 54.632 54.840 -0.690 0.000 0.884 227 L CB -0.396 40.962 42.059 -1.168 0.000 1.065 227 L HN 0.506 nan 8.230 nan 0.000 0.457 228 G N 0.222 109.072 108.800 0.084 0.000 2.160 228 G HA2 -0.304 3.728 3.960 0.120 0.000 0.251 228 G HA3 -0.304 3.728 3.960 0.120 0.000 0.251 228 G C 0.070 175.132 174.900 0.271 0.000 1.008 228 G CA -0.152 45.055 45.100 0.178 0.000 0.724 228 G HN 0.138 nan 8.290 nan 0.000 0.514 229 F N 0.642 120.654 119.950 0.104 0.000 2.399 229 F HA 0.526 5.120 4.527 0.112 0.000 0.313 229 F C 1.196 177.044 175.800 0.081 0.000 1.202 229 F CA -0.663 57.420 58.000 0.137 0.000 1.192 229 F CB 0.571 39.692 39.000 0.202 0.000 1.256 229 F HN 0.129 nan 8.300 nan 0.000 0.558 230 E N 0.353 120.682 120.200 0.215 0.000 2.214 230 E HA 0.203 4.625 4.350 0.120 0.000 0.274 230 E C -0.833 175.842 176.600 0.125 0.000 0.977 230 E CA -1.008 55.472 56.400 0.134 0.000 0.827 230 E CB 1.701 31.452 29.700 0.084 0.000 1.130 230 E HN 0.309 nan 8.360 nan 0.000 0.394 231 K N 2.259 122.707 120.400 0.079 0.000 2.285 231 K HA 0.034 4.426 4.320 0.120 0.000 0.286 231 K C -0.252 176.369 176.600 0.034 0.000 1.072 231 K CA -0.216 56.089 56.287 0.031 0.000 0.913 231 K CB 0.583 33.096 32.500 0.020 0.000 1.067 231 K HN 0.386 nan 8.250 nan 0.000 0.479 232 D N 3.683 124.083 120.400 0.000 0.000 2.183 232 D HA 0.047 4.759 4.640 0.120 0.000 0.205 232 D C 0.112 176.556 176.300 0.240 0.000 0.962 232 D CA 1.005 55.078 54.000 0.122 0.000 0.849 232 D CB 0.123 41.055 40.800 0.221 0.000 0.978 232 D HN 0.502 nan 8.370 nan 0.000 0.488 233 F N -2.480 117.512 119.950 0.068 0.000 2.817 233 F HA 0.652 5.251 4.527 0.121 0.000 0.317 233 F C -0.559 175.273 175.800 0.052 0.000 1.168 233 F CA -1.062 56.973 58.000 0.059 0.000 0.911 233 F CB 1.234 40.272 39.000 0.064 0.000 1.337 233 F HN -0.078 nan 8.300 nan 0.000 0.464 234 G N 0.869 109.806 108.800 0.230 0.000 2.351 234 G HA2 0.453 4.485 3.960 0.120 0.000 0.296 234 G HA3 0.453 4.485 3.960 0.120 0.000 0.296 234 G C -2.504 172.468 174.900 0.121 0.000 1.685 234 G CA -0.234 44.931 45.100 0.109 0.000 0.936 234 G HN 1.243 nan 8.290 nan 0.000 0.714 235 D N -0.534 119.941 120.400 0.124 0.000 2.989 235 D HA 0.402 5.114 4.640 0.120 0.000 0.284 235 D C 1.179 177.519 176.300 0.067 0.000 1.212 235 D CA -0.790 53.264 54.000 0.090 0.000 1.055 235 D CB 0.481 41.341 40.800 0.101 0.000 1.351 235 D HN 0.321 nan 8.370 nan 0.000 0.611 236 R N -0.762 119.773 120.500 0.058 0.000 2.276 236 R HA 0.066 4.478 4.340 0.120 0.000 0.203 236 R C 0.211 176.544 176.300 0.056 0.000 1.017 236 R CA 0.796 56.922 56.100 0.043 0.000 1.010 236 R CB 0.041 30.360 30.300 0.033 0.000 0.900 236 R HN 0.421 nan 8.270 nan 0.000 0.469 237 D N -1.322 119.135 120.400 0.094 0.000 2.379 237 D HA 0.060 4.772 4.640 0.120 0.000 0.218 237 D C -0.336 176.100 176.300 0.228 0.000 1.006 237 D CA 0.686 54.764 54.000 0.129 0.000 0.893 237 D CB 0.566 41.442 40.800 0.126 0.000 1.019 237 D HN -0.048 nan 8.370 nan 0.000 0.503 238 F N 0.004 119.978 119.950 0.040 0.000 2.635 238 F HA 0.520 5.120 4.527 0.121 0.000 0.314 238 F C -1.668 174.162 175.800 0.050 0.000 1.119 238 F CA -0.765 57.265 58.000 0.050 0.000 1.000 238 F CB 1.489 40.533 39.000 0.074 0.000 1.278 238 F HN -0.144 nan 8.300 nan 0.000 0.446 239 A N 2.562 125.119 122.820 -0.438 0.000 2.594 239 A HA 0.926 5.318 4.320 0.120 0.000 0.291 239 A C -1.234 175.827 177.584 -0.872 0.000 1.105 239 A CA -0.411 51.324 52.037 -0.504 0.000 0.694 239 A CB 1.682 20.487 19.000 -0.325 0.000 1.291 239 A HN 1.382 nan 8.150 nan 0.000 0.410 240 G N -0.270 107.822 108.800 -1.180 0.000 2.707 240 G HA2 0.705 4.738 3.960 0.120 0.000 0.299 240 G HA3 0.705 4.738 3.960 0.120 0.000 0.299 240 G C -0.689 173.969 174.900 -0.403 0.000 1.442 240 G CA 0.126 44.768 45.100 -0.764 0.000 1.009 240 G HN 1.888 nan 8.290 nan 0.000 0.515 241 V N -0.176 119.642 119.914 -0.161 0.000 3.113 241 V HA 0.974 5.166 4.120 0.120 0.000 0.316 241 V C -0.394 175.795 176.094 0.157 0.000 1.125 241 V CA -1.413 60.894 62.300 0.011 0.000 1.026 241 V CB 2.064 33.913 31.823 0.044 0.000 1.080 241 V HN 1.111 nan 8.190 nan 0.000 0.444 242 R N 1.638 122.304 120.500 0.277 0.000 2.643 242 R HA 0.752 5.164 4.340 0.120 0.000 0.269 242 R C -1.640 174.679 176.300 0.032 0.000 1.037 242 R CA -0.822 55.391 56.100 0.189 0.000 0.894 242 R CB 2.384 32.748 30.300 0.107 0.000 1.238 242 R HN 1.010 nan 8.270 nan 0.000 0.459 243 R N 2.151 122.549 120.500 -0.170 0.000 2.510 243 R HA 0.454 4.866 4.340 0.120 0.000 0.287 243 R C -0.121 176.080 176.300 -0.166 0.000 1.084 243 R CA 0.647 56.516 56.100 -0.385 0.000 0.934 243 R CB 1.586 31.229 30.300 -1.095 0.000 1.201 243 R HN 1.034 nan 8.270 nan 0.000 0.431 244 G N 3.101 111.842 108.800 -0.100 0.000 2.531 244 G HA2 -0.315 3.717 3.960 0.120 0.000 0.274 244 G HA3 -0.315 3.717 3.960 0.120 0.000 0.274 244 G C -0.115 174.777 174.900 -0.013 0.000 1.159 244 G CA 0.371 45.445 45.100 -0.043 0.000 0.969 244 G HN 0.629 nan 8.290 nan 0.000 0.554 245 D N 0.778 121.180 120.400 0.003 0.000 2.369 245 D HA 0.261 4.973 4.640 0.120 0.000 0.211 245 D C 1.244 177.562 176.300 0.030 0.000 1.077 245 D CA 0.595 54.608 54.000 0.021 0.000 0.842 245 D CB 0.028 40.843 40.800 0.025 0.000 0.947 245 D HN 0.771 nan 8.370 nan 0.000 0.509 246 I N -1.778 118.808 120.570 0.028 0.000 2.532 246 I HA 0.422 4.664 4.170 0.120 0.000 0.292 246 I C -0.056 176.102 176.117 0.068 0.000 1.014 246 I CA -0.620 60.711 61.300 0.051 0.000 1.340 246 I CB 1.234 39.279 38.000 0.075 0.000 1.422 246 I HN -0.382 nan 8.210 nan 0.000 0.528 247 R N 5.241 125.770 120.500 0.048 0.000 2.803 247 R HA 0.793 5.205 4.340 0.120 0.000 0.276 247 R C -1.389 174.885 176.300 -0.044 0.000 0.978 247 R CA -0.963 55.158 56.100 0.035 0.000 0.939 247 R CB 2.122 32.431 30.300 0.015 0.000 1.179 247 R HN 0.626 nan 8.270 nan 0.000 0.472 248 L N 2.077 123.250 121.223 -0.084 0.000 2.386 248 L HA 0.485 4.897 4.340 0.120 0.000 0.271 248 L C -0.658 176.103 176.870 -0.180 0.000 0.993 248 L CA -1.084 53.624 54.840 -0.220 0.000 0.819 248 L CB 1.858 43.674 42.059 -0.406 0.000 1.294 248 L HN 0.446 nan 8.230 nan 0.000 0.414 249 H N 2.795 121.744 119.070 -0.203 0.000 2.525 249 H HA 0.626 5.256 4.556 0.124 0.000 0.340 249 H C -0.644 174.401 175.328 -0.472 0.000 1.168 249 H CA -0.626 55.217 56.048 -0.342 0.000 1.247 249 H CB 2.016 31.669 29.762 -0.182 0.000 1.568 249 H HN 0.356 nan 8.280 nan 0.000 0.536 250 I N 1.076 121.316 120.570 -0.550 0.000 2.468 250 I HA 0.164 4.407 4.170 0.120 0.000 0.285 250 I C -0.143 175.641 176.117 -0.555 0.000 1.039 250 I CA -0.411 60.627 61.300 -0.437 0.000 1.074 250 I CB 1.691 39.496 38.000 -0.323 0.000 1.228 250 I HN 0.278 nan 8.210 nan 0.000 0.436 251 S N 6.001 121.530 115.700 -0.286 0.000 2.472 251 S HA 0.501 5.043 4.470 0.120 0.000 0.303 251 S C -0.281 174.333 174.600 0.023 0.000 1.099 251 S CA -0.690 57.481 58.200 -0.049 0.000 1.077 251 S CB 1.417 64.741 63.200 0.207 0.000 1.031 251 S HN 0.640 nan 8.310 nan 0.000 0.487 252 R N 2.014 122.558 120.500 0.073 0.000 2.590 252 R HA 0.345 4.757 4.340 0.120 0.000 0.274 252 R C -0.288 176.047 176.300 0.057 0.000 1.061 252 R CA 0.250 56.380 56.100 0.049 0.000 1.081 252 R CB 0.560 30.893 30.300 0.056 0.000 0.984 252 R HN 0.619 nan 8.270 nan 0.000 0.448 253 T N 1.038 115.613 114.554 0.036 0.000 2.906 253 T HA 0.196 4.619 4.350 0.120 0.000 0.295 253 T C 0.155 174.850 174.700 -0.008 0.000 1.061 253 T CA -0.733 61.395 62.100 0.047 0.000 1.000 253 T CB 1.659 70.574 68.868 0.078 0.000 1.103 253 T HN 0.661 nan 8.240 nan 0.000 0.486 254 E N 1.179 121.339 120.200 -0.068 0.000 2.474 254 E HA 0.065 4.487 4.350 0.120 0.000 0.194 254 E C -0.113 176.278 176.600 -0.349 0.000 1.041 254 E CA 0.436 56.694 56.400 -0.238 0.000 0.874 254 E CB 0.150 29.635 29.700 -0.358 0.000 0.914 254 E HN 0.547 nan 8.360 nan 0.000 0.498 255 H N 0.459 119.535 119.070 0.009 0.000 2.587 255 H HA 0.124 4.752 4.556 0.120 0.000 0.325 255 H C 0.768 176.098 175.328 0.003 0.000 1.012 255 H CA -0.293 55.758 56.048 0.006 0.000 1.213 255 H CB 2.026 31.794 29.762 0.009 0.000 1.431 255 H HN -0.042 nan 8.280 nan 0.000 0.492 256 Q N 3.343 123.195 119.800 0.086 0.000 2.170 256 Q HA -0.095 4.317 4.340 0.120 0.000 0.203 256 Q C 1.813 177.844 176.000 0.051 0.000 0.976 256 Q CA 1.230 57.060 55.803 0.045 0.000 0.858 256 Q CB -0.156 28.592 28.738 0.017 0.000 0.907 256 Q HN 0.796 nan 8.270 nan 0.000 0.433 257 I N -0.815 119.796 120.570 0.069 0.000 2.454 257 I HA -0.221 4.021 4.170 0.120 0.000 0.254 257 I C 1.335 177.476 176.117 0.040 0.000 1.156 257 I CA 0.646 61.971 61.300 0.042 0.000 1.433 257 I CB 0.117 38.135 38.000 0.029 0.000 1.082 257 I HN 0.108 nan 8.210 nan 0.000 0.432 258 V N 1.232 121.184 119.914 0.062 0.000 2.307 258 V HA -0.249 3.943 4.120 0.120 0.000 0.245 258 V C 2.751 178.870 176.094 0.042 0.000 1.045 258 V CA 1.819 64.150 62.300 0.052 0.000 1.024 258 V CB -1.176 30.692 31.823 0.076 0.000 0.651 258 V HN 0.561 nan 8.190 nan 0.000 0.449 259 A N -0.156 122.687 122.820 0.039 0.000 1.940 259 A HA -0.261 4.131 4.320 0.120 0.000 0.219 259 A C 1.891 179.484 177.584 0.014 0.000 1.176 259 A CA 2.029 54.079 52.037 0.021 0.000 0.631 259 A CB -0.651 18.355 19.000 0.009 0.000 0.814 259 A HN 0.523 nan 8.150 nan 0.000 0.446 260 D N -0.117 120.291 120.400 0.013 0.000 2.378 260 D HA -0.038 4.675 4.640 0.120 0.000 0.222 260 D C 0.600 176.913 176.300 0.021 0.000 0.980 260 D CA 0.636 54.640 54.000 0.006 0.000 0.907 260 D CB -0.119 40.684 40.800 0.004 0.000 0.899 260 D HN 0.486 nan 8.370 nan 0.000 0.527 261 N N -0.518 118.200 118.700 0.031 0.000 2.241 261 N HA 0.037 4.849 4.740 0.120 0.000 0.238 261 N C -0.439 175.102 175.510 0.052 0.000 1.244 261 N CA 0.027 53.103 53.050 0.043 0.000 0.880 261 N CB 1.370 39.881 38.487 0.039 0.000 1.179 261 N HN -0.074 nan 8.380 nan 0.000 0.513 262 T N 0.918 115.499 114.554 0.044 0.000 2.909 262 T HA 0.480 4.902 4.350 0.120 0.000 0.286 262 T C 0.397 175.128 174.700 0.052 0.000 1.002 262 T CA -0.234 61.894 62.100 0.048 0.000 1.074 262 T CB 1.632 70.519 68.868 0.032 0.000 0.984 262 T HN 0.201 nan 8.240 nan 0.000 0.495 263 S N 0.346 116.086 115.700 0.067 0.000 2.625 263 S HA 0.912 5.454 4.470 0.120 0.000 0.271 263 S C -1.397 173.245 174.600 0.070 0.000 1.161 263 S CA -0.926 57.313 58.200 0.065 0.000 0.820 263 S CB 1.814 65.087 63.200 0.122 0.000 1.137 263 S HN 1.130 nan 8.310 nan 0.000 0.470 264 A N 0.346 123.178 122.820 0.020 0.000 2.604 264 A HA 0.682 5.074 4.320 0.120 0.000 0.295 264 A C -2.014 175.553 177.584 -0.029 0.000 1.067 264 A CA -0.683 51.386 52.037 0.053 0.000 0.683 264 A CB 0.980 19.950 19.000 -0.049 0.000 1.281 264 A HN 0.778 nan 8.150 nan 0.000 0.407 265 W N 1.685 122.938 121.300 -0.078 0.000 2.529 265 W HA 0.630 5.321 4.660 0.052 0.000 0.321 265 W C -1.064 175.374 176.519 -0.135 0.000 1.047 265 W CA -0.349 56.931 57.345 -0.108 0.000 1.216 265 W CB 1.829 31.221 29.460 -0.112 0.000 1.357 265 W HN 0.484 nan 8.180 nan 0.000 0.489 266 I N 2.632 123.158 120.570 -0.074 0.000 2.465 266 I HA 0.172 4.414 4.170 0.120 0.000 0.291 266 I C -0.155 176.011 176.117 0.082 0.000 1.014 266 I CA -0.818 60.471 61.300 -0.019 0.000 1.093 266 I CB 2.331 40.261 38.000 -0.117 0.000 1.267 266 I HN 0.234 nan 8.210 nan 0.000 0.431 267 E N 5.053 125.326 120.200 0.122 0.000 2.249 267 E HA 0.511 4.933 4.350 0.120 0.000 0.280 267 E C -0.894 175.792 176.600 0.143 0.000 1.016 267 E CA -0.506 55.974 56.400 0.134 0.000 0.830 267 E CB 2.162 31.922 29.700 0.100 0.000 1.081 267 E HN 0.420 nan 8.360 nan 0.000 0.395 268 V N -0.497 119.510 119.914 0.155 0.000 3.141 268 V HA 0.410 4.602 4.120 0.120 0.000 0.312 268 V C 0.913 177.065 176.094 0.097 0.000 1.157 268 V CA -0.495 61.888 62.300 0.138 0.000 1.041 268 V CB 1.421 33.356 31.823 0.186 0.000 1.071 268 V HN 0.829 nan 8.190 nan 0.000 0.441 269 T N -2.768 111.824 114.554 0.064 0.000 2.985 269 T HA 0.088 4.510 4.350 0.120 0.000 0.266 269 T C 0.428 175.156 174.700 0.048 0.000 1.076 269 T CA 1.505 63.633 62.100 0.047 0.000 1.135 269 T CB -0.208 68.676 68.868 0.025 0.000 0.890 269 T HN 0.875 nan 8.240 nan 0.000 0.480 270 D N 1.276 121.707 120.400 0.051 0.000 2.411 270 D HA 0.254 4.966 4.640 0.120 0.000 0.239 270 D C -2.259 174.083 176.300 0.069 0.000 1.307 270 D CA -1.900 52.126 54.000 0.043 0.000 0.930 270 D CB 1.801 42.604 40.800 0.005 0.000 1.395 270 D HN -0.063 nan 8.370 nan 0.000 0.536 271 P HA -0.092 nan 4.420 nan 0.000 0.218 271 P C 0.911 178.300 177.300 0.148 0.000 1.148 271 P CA 0.804 64.074 63.100 0.285 0.000 0.822 271 P CB 0.702 32.617 31.700 0.358 0.000 0.784 272 D N 0.024 120.450 120.400 0.042 0.000 2.117 272 D HA -0.093 4.619 4.640 0.120 0.000 0.198 272 D C 2.041 178.294 176.300 -0.077 0.000 0.982 272 D CA 1.450 55.418 54.000 -0.053 0.000 0.828 272 D CB -0.228 40.544 40.800 -0.047 0.000 0.967 272 D HN 0.112 nan 8.370 nan 0.000 0.464 273 A N 1.180 123.962 122.820 -0.063 0.000 1.933 273 A HA -0.140 4.252 4.320 0.120 0.000 0.218 273 A C 2.181 179.660 177.584 -0.174 0.000 1.175 273 A CA 0.825 52.804 52.037 -0.097 0.000 0.628 273 A CB -0.601 18.352 19.000 -0.078 0.000 0.814 273 A HN 0.199 nan 8.150 nan 0.000 0.444 274 L N -0.881 120.219 121.223 -0.205 0.000 2.056 274 L HA -0.166 4.246 4.340 0.120 0.000 0.207 274 L C 2.384 178.940 176.870 -0.523 0.000 1.078 274 L CA 2.500 57.075 54.840 -0.442 0.000 0.749 274 L CB -0.739 41.073 42.059 -0.413 0.000 0.901 274 L HN 0.624 nan 8.230 nan 0.000 0.433 275 H N -0.788 117.923 119.070 -0.597 0.000 2.352 275 H HA -0.193 4.432 4.556 0.116 0.000 0.299 275 H C 2.008 177.117 175.328 -0.364 0.000 1.097 275 H CA 1.886 57.469 56.048 -0.774 0.000 1.311 275 H CB 0.345 29.531 29.762 -0.960 0.000 1.377 275 H HN 0.400 nan 8.280 nan 0.000 0.504 276 E N 1.024 121.153 120.200 -0.119 0.000 2.072 276 E HA -0.152 4.270 4.350 0.120 0.000 0.191 276 E C 2.303 178.835 176.600 -0.113 0.000 0.985 276 E CA 1.369 57.725 56.400 -0.073 0.000 0.801 276 E CB -0.324 29.348 29.700 -0.047 0.000 0.750 276 E HN 0.645 nan 8.360 nan 0.000 0.452 277 E N -1.068 119.029 120.200 -0.171 0.000 2.097 277 E HA -0.200 4.222 4.350 0.120 0.000 0.196 277 E C 1.050 177.661 176.600 0.018 0.000 1.000 277 E CA 1.351 57.672 56.400 -0.132 0.000 0.804 277 E CB -0.200 29.337 29.700 -0.271 0.000 0.740 277 E HN 0.352 nan 8.360 nan 0.000 0.454 278 W N -0.358 120.823 121.300 -0.199 0.000 3.290 278 W HA 0.359 5.095 4.660 0.127 0.000 0.287 278 W C 1.903 178.276 176.519 -0.244 0.000 1.288 278 W CA 0.163 57.377 57.345 -0.218 0.000 1.725 278 W CB -0.319 29.001 29.460 -0.233 0.000 1.103 278 W HN 0.165 nan 8.180 nan 0.000 0.670 279 A N 0.885 123.660 122.820 -0.075 0.000 2.172 279 A HA -0.127 4.265 4.320 0.120 0.000 0.216 279 A C 1.992 179.546 177.584 -0.051 0.000 1.154 279 A CA 0.902 52.865 52.037 -0.123 0.000 0.701 279 A CB -0.441 18.486 19.000 -0.121 0.000 0.789 279 A HN 0.331 nan 8.150 nan 0.000 0.465 280 R N -1.175 119.312 120.500 -0.022 0.000 2.317 280 R HA 0.393 4.805 4.340 0.120 0.000 0.208 280 R C 1.177 177.461 176.300 -0.026 0.000 0.914 280 R CA 0.842 56.930 56.100 -0.020 0.000 1.060 280 R CB -0.088 30.205 30.300 -0.012 0.000 1.015 280 R HN 0.344 nan 8.270 nan 0.000 0.498 281 A N 0.702 123.500 122.820 -0.036 0.000 2.340 281 A HA 0.302 4.694 4.320 0.120 0.000 0.213 281 A C 0.305 177.846 177.584 -0.072 0.000 1.299 281 A CA -0.071 51.928 52.037 -0.063 0.000 0.994 281 A CB 1.054 19.989 19.000 -0.107 0.000 1.132 281 A HN 0.028 nan 8.150 nan 0.000 0.519 282 V N 0.682 120.557 119.914 -0.065 0.000 2.555 282 V HA 0.502 4.694 4.120 0.120 0.000 0.302 282 V C 0.527 176.609 176.094 -0.020 0.000 1.038 282 V CA -0.675 61.603 62.300 -0.036 0.000 0.887 282 V CB 1.594 33.393 31.823 -0.041 0.000 0.991 282 V HN 0.337 nan 8.190 nan 0.000 0.434 283 S N 2.394 118.091 115.700 -0.005 0.000 2.568 283 S HA 0.097 4.639 4.470 0.120 0.000 0.282 283 S C 1.136 175.757 174.600 0.035 0.000 1.338 283 S CA 0.396 58.598 58.200 0.004 0.000 1.045 283 S CB 0.839 64.036 63.200 -0.005 0.000 0.873 283 S HN 1.051 nan 8.310 nan 0.000 0.516 284 T N 0.206 114.787 114.554 0.045 0.000 3.092 284 T HA 0.200 4.622 4.350 0.120 0.000 0.258 284 T C -0.018 174.749 174.700 0.111 0.000 1.031 284 T CA -0.337 61.817 62.100 0.089 0.000 0.925 284 T CB -0.125 68.792 68.868 0.080 0.000 1.036 284 T HN 0.521 nan 8.240 nan 0.000 0.544 285 D N 0.975 121.424 120.400 0.082 0.000 2.524 285 D HA 0.155 4.867 4.640 0.120 0.000 0.222 285 D C 0.588 176.945 176.300 0.095 0.000 1.142 285 D CA -1.032 53.014 54.000 0.078 0.000 0.973 285 D CB -0.176 40.642 40.800 0.031 0.000 1.025 285 D HN 0.209 nan 8.370 nan 0.000 0.519 286 Y N 2.971 123.283 120.300 0.021 0.000 2.207 286 Y HA -0.212 4.414 4.550 0.127 0.000 0.287 286 Y C 2.088 177.990 175.900 0.002 0.000 1.156 286 Y CA 1.987 60.097 58.100 0.017 0.000 1.182 286 Y CB 0.019 38.501 38.460 0.037 0.000 0.979 286 Y HN 0.441 nan 8.280 nan 0.000 0.521 287 A N -0.666 122.182 122.820 0.047 0.000 2.168 287 A HA -0.084 4.308 4.320 0.120 0.000 0.215 287 A C 0.550 178.089 177.584 -0.075 0.000 1.152 287 A CA 0.963 52.989 52.037 -0.019 0.000 0.716 287 A CB -0.623 18.397 19.000 0.033 0.000 0.794 287 A HN 0.446 nan 8.150 nan 0.000 0.465 288 D N -0.787 119.567 120.400 -0.078 0.000 2.380 288 D HA 0.208 4.921 4.640 0.120 0.000 0.230 288 D C 0.725 176.946 176.300 -0.131 0.000 1.154 288 D CA 0.254 54.205 54.000 -0.082 0.000 0.859 288 D CB 0.810 41.579 40.800 -0.051 0.000 1.045 288 D HN -0.016 nan 8.370 nan 0.000 0.495 289 T N 1.444 115.920 114.554 -0.130 0.000 3.148 289 T HA -0.060 4.362 4.350 0.120 0.000 0.253 289 T C 1.525 176.150 174.700 -0.125 0.000 1.134 289 T CA 1.016 63.025 62.100 -0.152 0.000 1.051 289 T CB -0.205 68.585 68.868 -0.130 0.000 0.959 289 T HN 0.410 nan 8.240 nan 0.000 0.525 290 S N -0.706 114.933 115.700 -0.101 0.000 2.555 290 S HA 0.376 4.918 4.470 0.120 0.000 0.230 290 S C 1.062 175.598 174.600 -0.107 0.000 0.978 290 S CA 0.088 58.234 58.200 -0.090 0.000 0.934 290 S CB 0.095 63.255 63.200 -0.068 0.000 0.766 290 S HN 0.608 nan 8.310 nan 0.000 0.533 291 G N 1.058 109.778 108.800 -0.133 0.000 2.606 291 G HA2 0.580 4.612 3.960 0.120 0.000 0.300 291 G HA3 0.580 4.612 3.960 0.120 0.000 0.300 291 G C -3.435 171.338 174.900 -0.212 0.000 1.360 291 G CA -1.278 43.726 45.100 -0.161 0.000 0.783 291 G HN 0.088 nan 8.290 nan 0.000 0.484 292 P HA 0.554 nan 4.420 nan 0.000 0.274 292 P C -0.413 176.784 177.300 -0.172 0.000 1.237 292 P CA 0.135 63.032 63.100 -0.338 0.000 0.793 292 P CB 1.826 33.123 31.700 -0.672 0.000 0.977 293 A N 1.462 124.224 122.820 -0.098 0.000 2.564 293 A HA 0.767 5.160 4.320 0.120 0.000 0.291 293 A C -0.883 176.852 177.584 0.252 0.000 1.102 293 A CA -0.771 51.295 52.037 0.049 0.000 0.660 293 A CB 1.247 20.249 19.000 0.003 0.000 1.283 293 A HN 0.650 nan 8.150 nan 0.000 0.430 294 M N -0.364 119.426 119.600 0.317 0.000 2.631 294 M HA 0.788 5.340 4.480 0.120 0.000 0.288 294 M C -0.110 176.372 176.300 0.302 0.000 1.260 294 M CA -0.322 55.204 55.300 0.377 0.000 0.842 294 M CB 1.901 34.704 32.600 0.339 0.000 1.743 294 M HN 0.944 nan 8.290 nan 0.000 0.461 295 T N -1.582 113.057 114.554 0.142 0.000 2.881 295 T HA 0.723 5.145 4.350 0.120 0.000 0.278 295 T C -2.677 172.135 174.700 0.186 0.000 0.982 295 T CA -1.540 60.560 62.100 0.001 0.000 0.989 295 T CB 0.614 69.341 68.868 -0.236 0.000 1.058 295 T HN 0.517 nan 8.240 nan 0.000 0.529 296 P HA 0.271 nan 4.420 nan 0.000 0.270 296 P C -0.622 176.621 177.300 -0.095 0.000 1.223 296 P CA -0.580 62.467 63.100 -0.088 0.000 0.785 296 P CB 0.270 31.933 31.700 -0.061 0.000 0.923 297 V N 1.290 121.031 119.914 -0.289 0.000 2.649 297 V HA 0.672 4.864 4.120 0.120 0.000 0.292 297 V C 0.988 177.070 176.094 -0.020 0.000 1.055 297 V CA 0.551 62.809 62.300 -0.070 0.000 1.023 297 V CB 0.466 32.197 31.823 -0.153 0.000 0.992 297 V HN 0.893 nan 8.190 nan 0.000 0.480 298 G N 2.724 111.557 108.800 0.055 0.000 2.550 298 G HA2 0.511 4.544 3.960 0.120 0.000 0.293 298 G HA3 0.511 4.544 3.960 0.120 0.000 0.293 298 G C -1.327 173.614 174.900 0.068 0.000 1.402 298 G CA -0.717 44.406 45.100 0.039 0.000 0.784 298 G HN 0.468 nan 8.290 nan 0.000 0.482 299 E N -0.055 120.177 120.200 0.053 0.000 2.390 299 E HA 0.505 4.927 4.350 0.120 0.000 0.261 299 E C 0.339 176.983 176.600 0.074 0.000 1.076 299 E CA 0.019 56.456 56.400 0.062 0.000 0.905 299 E CB 1.597 31.323 29.700 0.043 0.000 0.984 299 E HN 0.771 nan 8.360 nan 0.000 0.427 300 S N 0.201 115.953 115.700 0.086 0.000 2.705 300 S HA 0.464 5.007 4.470 0.120 0.000 0.280 300 S C -2.359 172.284 174.600 0.073 0.000 1.174 300 S CA -1.170 57.089 58.200 0.097 0.000 0.823 300 S CB 1.406 64.700 63.200 0.156 0.000 1.162 300 S HN 0.071 nan 8.310 nan 0.000 0.487 301 P HA 0.174 nan 4.420 nan 0.000 0.222 301 P C 1.073 178.370 177.300 -0.005 0.000 1.147 301 P CA 1.386 64.496 63.100 0.017 0.000 0.790 301 P CB -0.147 31.553 31.700 -0.001 0.000 0.780 302 A N -1.148 121.688 122.820 0.027 0.000 2.251 302 A HA 0.514 4.906 4.320 0.120 0.000 0.209 302 A C 1.092 178.707 177.584 0.052 0.000 1.187 302 A CA 0.790 52.823 52.037 -0.006 0.000 0.823 302 A CB -0.761 18.283 19.000 0.074 0.000 0.846 302 A HN 0.331 nan 8.150 nan 0.000 0.486 303 G N -1.005 107.838 108.800 0.071 0.000 2.462 303 G HA2 0.028 4.060 3.960 0.120 0.000 0.685 303 G HA3 0.028 4.060 3.960 0.120 0.000 0.685 303 G C -0.365 174.603 174.900 0.113 0.000 1.295 303 G CA -0.422 44.726 45.100 0.079 0.000 0.941 303 G HN 0.670 nan 8.290 nan 0.000 0.554 304 R N 0.804 121.368 120.500 0.106 0.000 2.401 304 R HA 0.514 4.926 4.340 0.120 0.000 0.299 304 R C 0.607 177.011 176.300 0.173 0.000 1.064 304 R CA 0.893 57.064 56.100 0.119 0.000 1.000 304 R CB 0.075 30.430 30.300 0.092 0.000 0.973 304 R HN 0.836 nan 8.270 nan 0.000 0.438 305 E N 3.498 123.821 120.200 0.205 0.000 2.447 305 E HA 0.403 4.825 4.350 0.120 0.000 0.279 305 E C -1.439 175.366 176.600 0.342 0.000 1.053 305 E CA -1.014 55.545 56.400 0.266 0.000 0.840 305 E CB 0.854 30.702 29.700 0.247 0.000 1.409 305 E HN 0.378 nan 8.360 nan 0.000 0.461 306 F N -0.756 119.304 119.950 0.183 0.000 2.650 306 F HA 0.954 5.551 4.527 0.117 0.000 0.320 306 F C -1.288 174.594 175.800 0.135 0.000 1.091 306 F CA -1.027 57.058 58.000 0.141 0.000 0.962 306 F CB 1.368 40.491 39.000 0.204 0.000 1.363 306 F HN 0.731 nan 8.300 nan 0.000 0.482 307 A N 0.861 123.697 122.820 0.025 0.000 2.423 307 A HA 0.849 5.241 4.320 0.120 0.000 0.304 307 A C -1.753 175.898 177.584 0.111 0.000 1.104 307 A CA -0.921 50.982 52.037 -0.223 0.000 0.757 307 A CB 1.712 20.351 19.000 -0.601 0.000 1.313 307 A HN 0.834 nan 8.150 nan 0.000 0.423 308 V N 1.367 121.380 119.914 0.166 0.000 2.495 308 V HA 0.550 4.742 4.120 0.120 0.000 0.298 308 V C 0.160 176.363 176.094 0.180 0.000 1.031 308 V CA -0.658 61.804 62.300 0.269 0.000 0.871 308 V CB 1.623 33.630 31.823 0.307 0.000 0.988 308 V HN 0.911 nan 8.190 nan 0.000 0.432 309 R N 3.216 123.823 120.500 0.177 0.000 2.255 309 R HA 0.418 4.830 4.340 0.120 0.000 0.326 309 R C -0.638 175.555 176.300 -0.178 0.000 0.986 309 R CA -0.558 55.552 56.100 0.017 0.000 0.847 309 R CB 0.978 31.233 30.300 -0.075 0.000 1.111 309 R HN 0.943 nan 8.270 nan 0.000 0.452 310 D N 4.681 124.962 120.400 -0.198 0.000 2.423 310 D HA 0.197 4.910 4.640 0.120 0.000 0.255 310 D C -1.886 174.084 176.300 -0.550 0.000 1.174 310 D CA -2.148 51.500 54.000 -0.587 0.000 1.008 310 D CB 0.535 41.208 40.800 -0.212 0.000 1.101 310 D HN 0.215 nan 8.370 nan 0.000 0.516 311 P HA 0.029 nan 4.420 nan 0.000 0.222 311 P C 0.888 178.054 177.300 -0.223 0.000 1.147 311 P CA 1.648 64.499 63.100 -0.416 0.000 0.790 311 P CB -0.025 31.450 31.700 -0.375 0.000 0.780 312 A N -0.977 121.746 122.820 -0.163 0.000 2.119 312 A HA 0.382 4.774 4.320 0.120 0.000 0.216 312 A C 1.821 179.362 177.584 -0.071 0.000 1.152 312 A CA 1.272 53.260 52.037 -0.081 0.000 0.708 312 A CB -1.027 17.957 19.000 -0.027 0.000 0.805 312 A HN 0.266 nan 8.150 nan 0.000 0.460 313 G N -1.234 107.510 108.800 -0.093 0.000 2.231 313 G HA2 -0.188 3.844 3.960 0.120 0.000 0.206 313 G HA3 -0.188 3.844 3.960 0.120 0.000 0.206 313 G C -0.014 174.867 174.900 -0.032 0.000 0.996 313 G CA -0.071 44.987 45.100 -0.071 0.000 0.645 313 G HN 0.450 nan 8.290 nan 0.000 0.498 314 N N 0.058 118.756 118.700 -0.003 0.000 2.508 314 N HA 0.343 5.155 4.740 0.120 0.000 0.264 314 N C -0.376 175.157 175.510 0.038 0.000 1.216 314 N CA 0.664 53.732 53.050 0.031 0.000 0.943 314 N CB 1.744 40.267 38.487 0.059 0.000 1.113 314 N HN 0.289 nan 8.380 nan 0.000 0.447 315 C N 2.707 122.018 119.300 0.018 0.000 2.281 315 C HA 0.466 4.998 4.460 0.120 0.000 0.323 315 C C -0.279 174.634 174.990 -0.128 0.000 1.270 315 C CA -0.409 58.584 59.018 -0.041 0.000 1.559 315 C CB -0.712 26.998 27.740 -0.050 0.000 2.239 315 C HN 0.392 nan 8.230 nan 0.000 0.488 316 V N 7.586 127.420 119.914 -0.133 0.000 2.417 316 V HA 0.453 4.645 4.120 0.120 0.000 0.291 316 V C -0.048 175.702 176.094 -0.572 0.000 1.024 316 V CA -0.455 61.692 62.300 -0.255 0.000 0.861 316 V CB 1.171 32.997 31.823 0.006 0.000 0.985 316 V HN 0.806 nan 8.190 nan 0.000 0.436 317 H N 4.360 122.906 119.070 -0.873 0.000 2.473 317 H HA 0.434 5.056 4.556 0.109 0.000 0.327 317 H C -1.298 173.504 175.328 -0.876 0.000 1.105 317 H CA -0.271 55.236 56.048 -0.902 0.000 1.280 317 H CB 1.604 30.446 29.762 -1.532 0.000 1.450 317 H HN 0.489 nan 8.280 nan 0.000 0.492 318 F N 1.922 121.669 119.950 -0.338 0.000 2.325 318 F HA 0.170 4.754 4.527 0.095 0.000 0.369 318 F C 0.587 176.354 175.800 -0.055 0.000 1.095 318 F CA -0.678 57.179 58.000 -0.238 0.000 1.082 318 F CB 1.350 40.038 39.000 -0.519 0.000 1.289 318 F HN 0.371 nan 8.300 nan 0.000 0.462 319 T N -0.128 114.539 114.554 0.188 0.000 2.912 319 T HA 0.826 5.248 4.350 0.120 0.000 0.288 319 T C -0.092 174.718 174.700 0.184 0.000 1.030 319 T CA -1.094 61.138 62.100 0.220 0.000 1.020 319 T CB 1.860 70.896 68.868 0.280 0.000 1.056 319 T HN 0.628 nan 8.240 nan 0.000 0.480 320 A N 1.317 124.231 122.820 0.156 0.000 2.488 320 A HA 0.651 5.043 4.320 0.120 0.000 0.249 320 A C 0.831 178.471 177.584 0.094 0.000 1.083 320 A CA 0.067 52.174 52.037 0.117 0.000 0.768 320 A CB -0.470 18.586 19.000 0.094 0.000 1.017 320 A HN 1.269 nan 8.150 nan 0.000 0.496 321 G N 0.585 109.433 108.800 0.081 0.000 3.107 321 G HA2 0.668 4.701 3.960 0.120 0.000 0.232 321 G HA3 0.668 4.701 3.960 0.120 0.000 0.232 321 G C -0.495 174.431 174.900 0.044 0.000 1.339 321 G CA -0.336 44.800 45.100 0.061 0.000 1.033 321 G HN 0.738 nan 8.290 nan 0.000 0.567 322 E N 0.000 120.220 120.200 0.034 0.000 2.725 322 E HA 0.000 4.422 4.350 0.120 0.000 0.291 322 E CA 0.000 56.415 56.400 0.025 0.000 0.976 322 E CB 0.000 29.711 29.700 0.019 0.000 0.812 322 E HN 0.000 nan 8.360 nan 0.000 0.440