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 1i4s_1_B DATA FIRST_RESID 201 DATA SEQUENCE MKMLEQLEKK LGYTFKDKSL LEKALTHVSY SKKEHYETLE FLGDALVNFF DATA SEQUENCE IVDLLVQYSP NKREGFLSPL KAYLISEEFF NLLAQKLELH KFIRIKRGKI DATA SEQUENCE NETIIGDVFE ALWAAVYIDS GRDANFTREL FYKLFKEDIL SAIKEGR 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 0.000 176.288 176.300 -0.020 0.000 1.140 201 M CA 0.000 55.300 55.300 0.001 0.000 0.988 201 M CB 0.000 32.605 32.600 0.009 0.000 1.302 202 K N 0.400 120.781 120.400 -0.033 0.000 3.302 202 K HA 0.313 4.610 4.320 -0.039 0.000 0.186 202 K C -0.547 176.006 176.600 -0.078 0.000 1.232 202 K CA 0.006 56.247 56.287 -0.077 0.000 0.756 202 K CB -0.079 32.339 32.500 -0.136 0.000 1.076 202 K HN 0.567 nan 8.250 nan 0.000 0.544 203 M N 0.525 120.135 119.600 0.017 0.000 3.114 203 M HA 0.363 4.820 4.480 -0.039 0.000 0.152 203 M C 0.012 176.418 176.300 0.177 0.000 1.756 203 M CA 0.067 55.441 55.300 0.122 0.000 1.654 203 M CB 0.409 33.054 32.600 0.075 0.000 0.853 203 M HN 0.358 nan 8.290 nan 0.000 0.596 204 L N 1.866 123.151 121.223 0.103 0.000 4.312 204 L HA -0.245 4.072 4.340 -0.039 0.000 0.427 204 L C -0.758 176.155 176.870 0.072 0.000 1.149 204 L CA 0.630 55.514 54.840 0.074 0.000 0.978 204 L CB -1.637 40.459 42.059 0.063 0.000 1.963 204 L HN 0.720 nan 8.230 nan 0.000 0.970 205 E N 0.127 120.374 120.200 0.078 0.000 2.197 205 E HA -0.248 4.079 4.350 -0.039 0.000 0.184 205 E C 1.370 177.938 176.600 -0.053 0.000 1.439 205 E CA 1.060 57.431 56.400 -0.047 0.000 0.688 205 E CB -0.199 29.457 29.700 -0.073 0.000 1.090 205 E HN 0.660 nan 8.360 nan 0.000 0.341 206 Q N -0.083 119.728 119.800 0.019 0.000 2.451 206 Q HA -0.046 4.271 4.340 -0.039 0.000 0.206 206 Q C 1.765 177.705 176.000 -0.101 0.000 0.947 206 Q CA 0.269 56.089 55.803 0.028 0.000 0.937 206 Q CB 0.080 28.913 28.738 0.159 0.000 1.025 206 Q HN 0.484 nan 8.270 nan 0.000 0.511 207 L N 2.005 122.978 121.223 -0.417 0.000 2.042 207 L HA -0.154 4.162 4.340 -0.039 0.000 0.210 207 L C 1.836 178.583 176.870 -0.206 0.000 1.076 207 L CA 1.911 56.429 54.840 -0.536 0.000 0.749 207 L CB -0.411 41.076 42.059 -0.953 0.000 0.893 207 L HN 0.116 nan 8.230 nan 0.000 0.432 208 E N -0.774 119.352 120.200 -0.124 0.000 2.204 208 E HA -0.233 4.094 4.350 -0.039 0.000 0.195 208 E C 1.969 178.562 176.600 -0.012 0.000 0.990 208 E CA 1.299 57.693 56.400 -0.011 0.000 0.821 208 E CB -0.014 29.692 29.700 0.009 0.000 0.750 208 E HN 0.563 nan 8.360 nan 0.000 0.477 209 K N 0.604 120.988 120.400 -0.027 0.000 2.137 209 K HA 0.012 4.309 4.320 -0.039 0.000 0.202 209 K C 1.946 178.547 176.600 0.002 0.000 1.052 209 K CA 0.534 56.818 56.287 -0.005 0.000 0.961 209 K CB 0.088 32.591 32.500 0.005 0.000 0.741 209 K HN -0.074 nan 8.250 nan 0.000 0.452 210 K N 1.166 121.563 120.400 -0.006 0.000 2.009 210 K HA -0.102 4.195 4.320 -0.039 0.000 0.210 210 K C 2.142 178.746 176.600 0.008 0.000 1.049 210 K CA 1.295 57.592 56.287 0.016 0.000 0.929 210 K CB -0.232 32.285 32.500 0.030 0.000 0.714 210 K HN 0.071 nan 8.250 nan 0.000 0.440 211 L N -0.385 120.834 121.223 -0.006 0.000 2.056 211 L HA -0.082 4.235 4.340 -0.039 0.000 0.207 211 L C 1.233 178.110 176.870 0.012 0.000 1.078 211 L CA 1.165 56.002 54.840 -0.004 0.000 0.749 211 L CB -0.319 41.728 42.059 -0.021 0.000 0.901 211 L HN 0.571 nan 8.230 nan 0.000 0.433 212 G N -1.417 107.402 108.800 0.032 0.000 2.165 212 G HA2 -0.324 3.613 3.960 -0.039 0.000 0.226 212 G HA3 -0.324 3.613 3.960 -0.039 0.000 0.226 212 G C -0.395 174.587 174.900 0.137 0.000 1.035 212 G CA -0.000 45.129 45.100 0.050 0.000 0.744 212 G HN 0.267 nan 8.290 nan 0.000 0.501 213 Y N 0.178 120.461 120.300 -0.029 0.000 2.479 213 Y HA 0.603 5.131 4.550 -0.038 0.000 0.338 213 Y C -0.371 175.511 175.900 -0.031 0.000 1.055 213 Y CA -0.505 57.576 58.100 -0.031 0.000 1.023 213 Y CB 1.747 40.160 38.460 -0.079 0.000 1.287 213 Y HN 0.154 nan 8.280 nan 0.000 0.447 214 T N 6.971 121.099 114.554 -0.710 0.000 2.758 214 T HA 0.391 4.718 4.350 -0.039 0.000 0.285 214 T C -0.804 173.457 174.700 -0.730 0.000 0.981 214 T CA -0.283 61.528 62.100 -0.482 0.000 0.965 214 T CB -0.045 68.653 68.868 -0.283 0.000 0.927 214 T HN 0.371 nan 8.240 nan 0.000 0.448 215 F N 2.506 122.238 119.950 -0.364 0.000 2.495 215 F HA 0.214 4.717 4.527 -0.040 0.000 0.365 215 F C 1.758 177.471 175.800 -0.146 0.000 1.090 215 F CA -0.133 57.762 58.000 -0.176 0.000 1.235 215 F CB 0.863 39.850 39.000 -0.022 0.000 1.119 215 F HN 0.500 nan 8.300 nan 0.000 0.562 216 K N 0.791 121.205 120.400 0.024 0.000 2.459 216 K HA -0.042 4.254 4.320 -0.039 0.000 0.193 216 K C -0.070 176.569 176.600 0.065 0.000 1.030 216 K CA 0.639 56.929 56.287 0.006 0.000 1.026 216 K CB 0.123 32.605 32.500 -0.030 0.000 0.809 216 K HN 0.410 nan 8.250 nan 0.000 0.504 217 D N 0.502 120.997 120.400 0.159 0.000 2.468 217 D HA 0.118 4.735 4.640 -0.039 0.000 0.272 217 D C 0.128 176.495 176.300 0.112 0.000 1.221 217 D CA -0.181 53.894 54.000 0.126 0.000 0.860 217 D CB 0.722 41.599 40.800 0.127 0.000 1.190 217 D HN -0.301 nan 8.370 nan 0.000 0.509 218 K N -0.078 120.354 120.400 0.053 0.000 2.173 218 K HA -0.170 4.127 4.320 -0.039 0.000 0.207 218 K C 1.987 178.529 176.600 -0.096 0.000 1.046 218 K CA 1.656 57.923 56.287 -0.033 0.000 0.929 218 K CB -0.157 32.331 32.500 -0.020 0.000 0.720 218 K HN 0.407 nan 8.250 nan 0.000 0.453 219 S N 0.215 115.888 115.700 -0.047 0.000 2.399 219 S HA -0.118 4.329 4.470 -0.039 0.000 0.231 219 S C 1.936 176.489 174.600 -0.079 0.000 1.022 219 S CA 0.852 59.022 58.200 -0.050 0.000 0.983 219 S CB -0.414 62.778 63.200 -0.014 0.000 0.803 219 S HN 0.279 nan 8.310 nan 0.000 0.480 220 L N 0.442 121.618 121.223 -0.078 0.000 2.027 220 L HA 0.047 4.364 4.340 -0.039 0.000 0.206 220 L C 2.694 179.388 176.870 -0.293 0.000 1.074 220 L CA 1.297 56.088 54.840 -0.083 0.000 0.745 220 L CB -0.425 41.678 42.059 0.075 0.000 0.898 220 L HN 0.387 nan 8.230 nan 0.000 0.433 221 L N -0.237 120.584 121.223 -0.671 0.000 2.013 221 L HA -0.332 3.985 4.340 -0.039 0.000 0.212 221 L C 2.502 179.129 176.870 -0.405 0.000 1.073 221 L CA 1.749 56.037 54.840 -0.920 0.000 0.753 221 L CB -0.224 41.233 42.059 -1.005 0.000 0.890 221 L HN 0.386 nan 8.230 nan 0.000 0.432 222 E N -0.399 119.645 120.200 -0.260 0.000 2.031 222 E HA -0.307 4.020 4.350 -0.039 0.000 0.193 222 E C 2.161 178.709 176.600 -0.086 0.000 0.994 222 E CA 1.410 57.722 56.400 -0.146 0.000 0.800 222 E CB -0.052 29.588 29.700 -0.099 0.000 0.752 222 E HN 0.335 nan 8.360 nan 0.000 0.447 223 K N 0.380 120.742 120.400 -0.063 0.000 2.211 223 K HA -0.153 4.144 4.320 -0.039 0.000 0.204 223 K C 1.904 178.534 176.600 0.050 0.000 1.047 223 K CA 1.078 57.365 56.287 0.001 0.000 0.935 223 K CB -0.041 32.456 32.500 -0.006 0.000 0.728 223 K HN 0.065 nan 8.250 nan 0.000 0.452 224 A N 0.578 123.396 122.820 -0.002 0.000 2.014 224 A HA -0.015 4.282 4.320 -0.039 0.000 0.218 224 A C 1.726 179.350 177.584 0.066 0.000 1.163 224 A CA 0.835 52.898 52.037 0.043 0.000 0.652 224 A CB -0.152 18.815 19.000 -0.054 0.000 0.808 224 A HN 0.299 nan 8.150 nan 0.000 0.449 225 L N -0.296 120.942 121.223 0.026 0.000 2.607 225 L HA 0.144 4.460 4.340 -0.039 0.000 0.228 225 L C -0.107 176.836 176.870 0.122 0.000 1.123 225 L CA 0.069 54.934 54.840 0.042 0.000 0.890 225 L CB 0.044 42.096 42.059 -0.010 0.000 1.103 225 L HN 0.012 nan 8.230 nan 0.000 0.468 226 T N -0.135 114.531 114.554 0.187 0.000 2.756 226 T HA 0.221 4.548 4.350 -0.039 0.000 0.290 226 T C -0.226 174.688 174.700 0.357 0.000 0.985 226 T CA -0.380 61.823 62.100 0.173 0.000 0.955 226 T CB 0.816 69.721 68.868 0.063 0.000 0.930 226 T HN 0.070 nan 8.240 nan 0.000 0.451 227 H N 2.980 122.220 119.070 0.282 0.000 2.679 227 H HA 0.140 4.671 4.556 -0.041 0.000 0.369 227 H C 1.260 176.602 175.328 0.022 0.000 1.178 227 H CA -0.493 55.648 56.048 0.155 0.000 1.419 227 H CB 0.967 30.884 29.762 0.258 0.000 1.458 227 H HN 0.366 nan 8.280 nan 0.000 0.605 228 V N 2.579 122.310 119.914 -0.305 0.000 2.380 228 V HA -0.309 3.787 4.120 -0.039 0.000 0.251 228 V C 2.635 178.778 176.094 0.083 0.000 1.063 228 V CA 2.132 64.203 62.300 -0.381 0.000 1.055 228 V CB -1.553 29.817 31.823 -0.756 0.000 0.657 228 V HN 0.788 nan 8.190 nan 0.000 0.455 229 S N -0.357 115.619 115.700 0.460 0.000 2.402 229 S HA -0.309 4.138 4.470 -0.039 0.000 0.233 229 S C 1.927 176.603 174.600 0.127 0.000 1.030 229 S CA 2.138 60.448 58.200 0.184 0.000 1.003 229 S CB -0.805 62.381 63.200 -0.023 0.000 0.813 229 S HN 0.670 nan 8.310 nan 0.000 0.477 230 Y N 1.612 121.966 120.300 0.089 0.000 2.497 230 Y HA 0.430 4.957 4.550 -0.040 0.000 0.265 230 Y C 0.783 176.713 175.900 0.050 0.000 1.111 230 Y CA 0.144 58.281 58.100 0.062 0.000 1.288 230 Y CB 0.564 39.077 38.460 0.088 0.000 1.082 230 Y HN 0.398 nan 8.280 nan 0.000 0.536 231 S N 0.027 115.858 115.700 0.219 0.000 2.288 231 S HA 0.126 4.573 4.470 -0.039 0.000 0.258 231 S C 0.119 174.754 174.600 0.059 0.000 0.919 231 S CA -0.513 57.774 58.200 0.144 0.000 1.010 231 S CB -0.206 63.117 63.200 0.206 0.000 1.231 231 S HN 0.420 nan 8.310 nan 0.000 0.403 232 K N 3.470 123.863 120.400 -0.011 0.000 2.515 232 K HA 0.107 4.404 4.320 -0.039 0.000 0.196 232 K C 1.052 177.696 176.600 0.073 0.000 1.038 232 K CA 0.783 57.011 56.287 -0.098 0.000 0.967 232 K CB -0.034 32.425 32.500 -0.069 0.000 0.780 232 K HN 0.483 nan 8.250 nan 0.000 0.483 233 K N 0.201 120.679 120.400 0.130 0.000 2.335 233 K HA 0.116 4.413 4.320 -0.039 0.000 0.195 233 K C -0.010 176.680 176.600 0.149 0.000 1.058 233 K CA 0.256 56.621 56.287 0.130 0.000 0.988 233 K CB 0.741 33.284 32.500 0.071 0.000 0.880 233 K HN 0.105 nan 8.250 nan 0.000 0.513 234 E N 1.419 121.731 120.200 0.187 0.000 3.117 234 E HA 0.130 4.457 4.350 -0.039 0.000 0.262 234 E C -1.009 175.680 176.600 0.147 0.000 1.202 234 E CA -0.098 56.368 56.400 0.109 0.000 0.853 234 E CB 0.837 30.579 29.700 0.071 0.000 1.426 234 E HN 0.427 nan 8.360 nan 0.000 0.387 235 H N -1.770 117.279 119.070 -0.035 0.000 3.065 235 H HA 0.365 4.896 4.556 -0.041 0.000 0.279 235 H C 0.698 175.994 175.328 -0.054 0.000 1.594 235 H CA -0.905 55.092 56.048 -0.085 0.000 1.547 235 H CB 0.264 29.875 29.762 -0.251 0.000 1.771 235 H HN 0.193 nan 8.280 nan 0.000 0.871 236 Y N -1.792 118.538 120.300 0.050 0.000 2.466 236 Y HA 0.231 4.755 4.550 -0.043 0.000 0.272 236 Y C 1.809 177.691 175.900 -0.029 0.000 1.169 236 Y CA -0.024 58.078 58.100 0.004 0.000 1.285 236 Y CB -0.360 38.138 38.460 0.063 0.000 1.078 236 Y HN 0.793 nan 8.280 nan 0.000 0.523 237 E N 1.348 121.387 120.200 -0.268 0.000 2.049 237 E HA -0.208 4.119 4.350 -0.039 0.000 0.198 237 E C 1.242 177.850 176.600 0.014 0.000 1.007 237 E CA 2.475 58.796 56.400 -0.130 0.000 0.809 237 E CB -0.053 29.489 29.700 -0.263 0.000 0.749 237 E HN 0.536 nan 8.360 nan 0.000 0.450 238 T N 1.041 115.560 114.554 -0.058 0.000 2.942 238 T HA 0.015 4.341 4.350 -0.039 0.000 0.265 238 T C 1.886 176.669 174.700 0.137 0.000 1.062 238 T CA 0.583 62.697 62.100 0.024 0.000 1.139 238 T CB -0.063 68.777 68.868 -0.046 0.000 0.883 238 T HN 0.135 nan 8.240 nan 0.000 0.468 239 L N 1.097 122.393 121.223 0.122 0.000 2.131 239 L HA -0.078 4.238 4.340 -0.039 0.000 0.210 239 L C 2.786 179.773 176.870 0.196 0.000 1.092 239 L CA 1.328 56.264 54.840 0.160 0.000 0.759 239 L CB -0.507 41.636 42.059 0.141 0.000 0.903 239 L HN 0.358 nan 8.230 nan 0.000 0.435 240 E N 0.366 120.709 120.200 0.240 0.000 2.106 240 E HA -0.275 4.052 4.350 -0.039 0.000 0.192 240 E C 2.186 178.921 176.600 0.224 0.000 0.984 240 E CA 1.205 57.757 56.400 0.253 0.000 0.806 240 E CB -0.134 29.782 29.700 0.360 0.000 0.750 240 E HN 0.424 nan 8.360 nan 0.000 0.458 241 F N 1.141 121.147 119.950 0.093 0.000 2.186 241 F HA -0.115 4.389 4.527 -0.038 0.000 0.299 241 F C 2.018 177.843 175.800 0.043 0.000 1.090 241 F CA 1.071 59.107 58.000 0.061 0.000 1.307 241 F CB -0.023 39.002 39.000 0.043 0.000 1.019 241 F HN 0.054 nan 8.300 nan 0.000 0.489 242 L N -0.582 120.765 121.223 0.206 0.000 2.044 242 L HA -0.015 4.302 4.340 -0.039 0.000 0.205 242 L C 2.458 179.328 176.870 -0.000 0.000 1.075 242 L CA 1.618 56.521 54.840 0.104 0.000 0.747 242 L CB -1.190 40.977 42.059 0.180 0.000 0.903 242 L HN 0.298 nan 8.230 nan 0.000 0.435 243 G N -0.760 108.071 108.800 0.052 0.000 2.484 243 G HA2 -0.301 3.635 3.960 -0.039 0.000 0.218 243 G HA3 -0.301 3.635 3.960 -0.039 0.000 0.218 243 G C 1.170 176.051 174.900 -0.032 0.000 1.130 243 G CA 0.782 45.891 45.100 0.016 0.000 0.784 243 G HN 0.486 nan 8.290 nan 0.000 0.543 244 D N 1.591 121.986 120.400 -0.009 0.000 2.097 244 D HA -0.032 4.585 4.640 -0.039 0.000 0.195 244 D C 2.576 178.817 176.300 -0.098 0.000 0.989 244 D CA 1.618 55.615 54.000 -0.005 0.000 0.827 244 D CB -0.524 40.257 40.800 -0.033 0.000 0.966 244 D HN 0.208 nan 8.370 nan 0.000 0.456 245 A N 0.685 123.399 122.820 -0.178 0.000 1.898 245 A HA -0.029 4.268 4.320 -0.039 0.000 0.216 245 A C 2.521 179.951 177.584 -0.256 0.000 1.181 245 A CA 1.025 52.940 52.037 -0.203 0.000 0.620 245 A CB -0.894 17.970 19.000 -0.225 0.000 0.819 245 A HN 0.406 nan 8.150 nan 0.000 0.442 246 L N -0.031 120.989 121.223 -0.338 0.000 1.955 246 L HA -0.186 4.130 4.340 -0.039 0.000 0.213 246 L C 2.529 178.834 176.870 -0.940 0.000 1.072 246 L CA 2.177 56.644 54.840 -0.621 0.000 0.755 246 L CB -0.486 41.256 42.059 -0.528 0.000 0.888 246 L HN 0.290 nan 8.230 nan 0.000 0.432 247 V N -0.004 119.530 119.914 -0.634 0.000 2.427 247 V HA -0.282 3.815 4.120 -0.039 0.000 0.248 247 V C 2.188 178.106 176.094 -0.294 0.000 1.051 247 V CA 1.960 63.918 62.300 -0.570 0.000 1.048 247 V CB -0.934 30.757 31.823 -0.220 0.000 0.666 247 V HN 0.560 nan 8.190 nan 0.000 0.456 248 N N 0.234 118.849 118.700 -0.143 0.000 2.069 248 N HA -0.255 4.462 4.740 -0.039 0.000 0.191 248 N C 1.728 177.211 175.510 -0.045 0.000 1.031 248 N CA 1.883 54.907 53.050 -0.044 0.000 0.852 248 N CB -0.317 38.145 38.487 -0.041 0.000 1.018 248 N HN 0.420 nan 8.380 nan 0.000 0.423 249 F N 0.438 120.223 119.950 -0.275 0.000 2.069 249 F HA -0.122 4.380 4.527 -0.042 0.000 0.298 249 F C 1.621 177.378 175.800 -0.072 0.000 1.113 249 F CA 1.319 59.195 58.000 -0.206 0.000 1.214 249 F CB -0.849 37.969 39.000 -0.304 0.000 0.978 249 F HN 0.004 nan 8.300 nan 0.000 0.474 250 F N 0.659 120.270 119.950 -0.564 0.000 2.126 250 F HA -0.193 4.312 4.527 -0.036 0.000 0.299 250 F C 2.472 178.136 175.800 -0.227 0.000 1.096 250 F CA 1.289 58.898 58.000 -0.653 0.000 1.255 250 F CB -1.571 36.874 39.000 -0.926 0.000 0.997 250 F HN 0.038 nan 8.300 nan 0.000 0.479 251 I N -1.112 119.474 120.570 0.026 0.000 2.406 251 I HA -0.189 3.957 4.170 -0.039 0.000 0.249 251 I C 2.262 178.408 176.117 0.049 0.000 1.122 251 I CA 0.490 61.860 61.300 0.117 0.000 1.431 251 I CB -0.371 37.723 38.000 0.157 0.000 1.087 251 I HN -0.135 nan 8.210 nan 0.000 0.424 252 V N 0.540 120.464 119.914 0.015 0.000 2.343 252 V HA -0.309 3.787 4.120 -0.039 0.000 0.247 252 V C 2.215 178.324 176.094 0.024 0.000 1.051 252 V CA 2.166 64.480 62.300 0.024 0.000 1.036 252 V CB -0.583 31.269 31.823 0.049 0.000 0.654 252 V HN 0.450 nan 8.190 nan 0.000 0.451 253 D N -0.369 120.019 120.400 -0.020 0.000 2.221 253 D HA -0.155 4.461 4.640 -0.039 0.000 0.204 253 D C 1.850 178.172 176.300 0.037 0.000 0.982 253 D CA 1.019 55.016 54.000 -0.006 0.000 0.857 253 D CB -0.023 40.696 40.800 -0.135 0.000 0.934 253 D HN 0.255 nan 8.370 nan 0.000 0.475 254 L N 0.240 121.490 121.223 0.045 0.000 2.068 254 L HA 0.034 4.350 4.340 -0.039 0.000 0.204 254 L C 2.474 179.411 176.870 0.112 0.000 1.076 254 L CA 0.948 55.822 54.840 0.058 0.000 0.753 254 L CB -0.967 41.053 42.059 -0.063 0.000 0.910 254 L HN 0.148 nan 8.230 nan 0.000 0.439 255 L N -1.266 119.991 121.223 0.056 0.000 1.951 255 L HA -0.327 3.990 4.340 -0.039 0.000 0.222 255 L C 2.437 179.342 176.870 0.058 0.000 1.078 255 L CA 1.672 56.539 54.840 0.044 0.000 0.778 255 L CB -0.489 41.573 42.059 0.006 0.000 0.893 255 L HN 0.041 nan 8.230 nan 0.000 0.436 256 V N -0.769 119.167 119.914 0.037 0.000 2.794 256 V HA -0.343 3.754 4.120 -0.039 0.000 0.260 256 V C 2.272 178.351 176.094 -0.024 0.000 1.103 256 V CA 1.929 64.243 62.300 0.023 0.000 1.125 256 V CB -0.268 31.571 31.823 0.027 0.000 0.702 256 V HN 0.533 nan 8.190 nan 0.000 0.494 257 Q N -2.199 117.562 119.800 -0.065 0.000 2.324 257 Q HA -0.011 4.306 4.340 -0.039 0.000 0.207 257 Q C 1.582 177.315 176.000 -0.444 0.000 0.928 257 Q CA 1.004 56.637 55.803 -0.283 0.000 0.890 257 Q CB 0.269 28.787 28.738 -0.368 0.000 1.001 257 Q HN 0.753 nan 8.270 nan 0.000 0.517 258 Y N -0.989 119.303 120.300 -0.014 0.000 2.430 258 Y HA 0.289 4.815 4.550 -0.040 0.000 0.248 258 Y C 0.670 176.583 175.900 0.023 0.000 1.108 258 Y CA -0.286 57.807 58.100 -0.011 0.000 1.264 258 Y CB 0.892 39.329 38.460 -0.038 0.000 1.172 258 Y HN -0.090 nan 8.280 nan 0.000 0.520 259 S N 1.823 117.622 115.700 0.164 0.000 2.568 259 S HA 0.019 4.465 4.470 -0.039 0.000 0.282 259 S C -1.531 173.154 174.600 0.142 0.000 1.338 259 S CA -1.030 57.301 58.200 0.218 0.000 1.045 259 S CB 0.895 64.259 63.200 0.274 0.000 0.873 259 S HN 0.027 nan 8.310 nan 0.000 0.516 260 P HA 0.034 nan 4.420 nan 0.000 0.214 260 P C -0.164 177.036 177.300 -0.166 0.000 1.162 260 P CA 0.762 63.820 63.100 -0.070 0.000 0.871 260 P CB -0.078 31.528 31.700 -0.157 0.000 0.783 261 N N 0.209 118.673 118.700 -0.394 0.000 2.469 261 N HA 0.093 4.810 4.740 -0.039 0.000 0.239 261 N C -0.031 175.503 175.510 0.039 0.000 1.053 261 N CA -0.157 52.685 53.050 -0.346 0.000 0.937 261 N CB -0.051 37.929 38.487 -0.845 0.000 1.163 261 N HN -0.323 nan 8.380 nan 0.000 0.509 262 K N 1.962 122.379 120.400 0.029 0.000 3.025 262 K HA 0.148 4.445 4.320 -0.039 0.000 0.260 262 K C -0.278 176.365 176.600 0.071 0.000 1.023 262 K CA 0.159 56.487 56.287 0.067 0.000 1.194 262 K CB -0.190 32.323 32.500 0.022 0.000 1.094 262 K HN 0.417 nan 8.250 nan 0.000 0.460 263 R N 0.122 120.688 120.500 0.111 0.000 2.532 263 R HA 0.144 4.461 4.340 -0.039 0.000 0.295 263 R C 0.974 177.341 176.300 0.111 0.000 0.968 263 R CA -0.680 55.474 56.100 0.091 0.000 0.916 263 R CB 1.189 31.533 30.300 0.074 0.000 1.124 263 R HN 0.122 nan 8.270 nan 0.000 0.463 264 E N 2.289 122.529 120.200 0.067 0.000 2.130 264 E HA -0.183 4.143 4.350 -0.039 0.000 0.196 264 E C 1.573 178.207 176.600 0.056 0.000 0.998 264 E CA 2.028 58.458 56.400 0.050 0.000 0.806 264 E CB 0.046 29.764 29.700 0.031 0.000 0.738 264 E HN 0.915 nan 8.360 nan 0.000 0.459 265 G N 0.260 109.106 108.800 0.076 0.000 2.433 265 G HA2 -0.279 3.658 3.960 -0.039 0.000 0.216 265 G HA3 -0.279 3.658 3.960 -0.039 0.000 0.216 265 G C 1.479 176.449 174.900 0.118 0.000 1.186 265 G CA 0.716 45.865 45.100 0.081 0.000 0.779 265 G HN 0.338 nan 8.290 nan 0.000 0.543 266 F N 1.358 121.307 119.950 -0.002 0.000 2.084 266 F HA 0.069 4.577 4.527 -0.032 0.000 0.296 266 F C 2.551 178.350 175.800 -0.002 0.000 1.111 266 F CA 0.985 58.982 58.000 -0.004 0.000 1.224 266 F CB -0.472 38.523 39.000 -0.009 0.000 0.991 266 F HN 0.010 nan 8.300 nan 0.000 0.471 267 L N -0.473 120.762 121.223 0.020 0.000 1.951 267 L HA -0.333 3.983 4.340 -0.039 0.000 0.222 267 L C 2.554 179.347 176.870 -0.127 0.000 1.078 267 L CA 2.027 56.819 54.840 -0.080 0.000 0.778 267 L CB -1.435 40.639 42.059 0.024 0.000 0.893 267 L HN 0.097 nan 8.230 nan 0.000 0.436 268 S N -0.319 115.345 115.700 -0.061 0.000 2.387 268 S HA -0.099 4.348 4.470 -0.039 0.000 0.230 268 S C -0.555 174.004 174.600 -0.067 0.000 1.035 268 S CA 1.915 60.084 58.200 -0.053 0.000 1.014 268 S CB -1.000 62.185 63.200 -0.025 0.000 0.836 268 S HN 0.439 nan 8.310 nan 0.000 0.466 269 P HA 0.125 nan 4.420 nan 0.000 0.228 269 P C 1.540 178.817 177.300 -0.038 0.000 1.166 269 P CA 0.364 63.440 63.100 -0.041 0.000 0.812 269 P CB -0.032 31.657 31.700 -0.018 0.000 0.857 270 L N 0.353 121.452 121.223 -0.207 0.000 2.017 270 L HA -0.153 4.164 4.340 -0.039 0.000 0.208 270 L C 2.715 179.502 176.870 -0.139 0.000 1.073 270 L CA 1.860 56.537 54.840 -0.271 0.000 0.745 270 L CB -0.445 41.262 42.059 -0.585 0.000 0.894 270 L HN -0.086 nan 8.230 nan 0.000 0.432 271 K N 0.264 120.584 120.400 -0.132 0.000 2.020 271 K HA -0.238 4.059 4.320 -0.039 0.000 0.212 271 K C 1.740 178.295 176.600 -0.075 0.000 1.050 271 K CA 1.836 58.069 56.287 -0.090 0.000 0.929 271 K CB -0.304 32.155 32.500 -0.068 0.000 0.714 271 K HN 0.370 nan 8.250 nan 0.000 0.443 272 A N -0.425 122.350 122.820 -0.075 0.000 2.248 272 A HA -0.074 4.222 4.320 -0.039 0.000 0.210 272 A C 1.516 179.006 177.584 -0.156 0.000 1.174 272 A CA 0.675 52.642 52.037 -0.117 0.000 0.750 272 A CB -0.528 18.397 19.000 -0.126 0.000 0.780 272 A HN 0.517 nan 8.150 nan 0.000 0.478 273 Y N -0.494 119.712 120.300 -0.157 0.000 2.301 273 Y HA 0.082 4.625 4.550 -0.013 0.000 0.295 273 Y C 2.071 177.858 175.900 -0.189 0.000 1.119 273 Y CA 1.225 59.234 58.100 -0.151 0.000 1.162 273 Y CB 0.002 38.364 38.460 -0.163 0.000 1.046 273 Y HN 0.203 nan 8.280 nan 0.000 0.538 274 L N -0.344 120.811 121.223 -0.114 0.000 2.093 274 L HA -0.184 4.133 4.340 -0.039 0.000 0.208 274 L C 1.410 178.293 176.870 0.023 0.000 1.085 274 L CA 1.346 55.995 54.840 -0.318 0.000 0.755 274 L CB -0.384 41.507 42.059 -0.280 0.000 0.904 274 L HN 0.244 nan 8.230 nan 0.000 0.435 275 I N -0.876 119.664 120.570 -0.051 0.000 3.875 275 I HA 0.005 4.151 4.170 -0.039 0.000 0.329 275 I C 1.256 177.005 176.117 -0.613 0.000 1.295 275 I CA -0.222 60.926 61.300 -0.252 0.000 1.129 275 I CB -0.049 37.856 38.000 -0.159 0.000 1.008 275 I HN 0.143 nan 8.210 nan 0.000 0.413 276 S N 0.627 116.148 115.700 -0.299 0.000 2.585 276 S HA 0.070 4.517 4.470 -0.039 0.000 0.273 276 S C 1.317 175.773 174.600 -0.240 0.000 1.339 276 S CA -0.312 57.725 58.200 -0.271 0.000 1.028 276 S CB 1.619 64.695 63.200 -0.208 0.000 0.906 276 S HN 0.170 nan 8.310 nan 0.000 0.528 277 E N 1.450 121.537 120.200 -0.188 0.000 2.033 277 E HA -0.227 4.100 4.350 -0.039 0.000 0.199 277 E C 1.841 178.454 176.600 0.021 0.000 1.011 277 E CA 1.837 58.193 56.400 -0.074 0.000 0.815 277 E CB -0.603 29.067 29.700 -0.051 0.000 0.755 277 E HN 0.947 nan 8.360 nan 0.000 0.451 278 E N -0.670 119.541 120.200 0.017 0.000 2.108 278 E HA -0.240 4.087 4.350 -0.039 0.000 0.203 278 E C 2.109 178.774 176.600 0.108 0.000 1.022 278 E CA 1.498 57.932 56.400 0.057 0.000 0.823 278 E CB -0.277 29.467 29.700 0.074 0.000 0.744 278 E HN 0.166 nan 8.360 nan 0.000 0.456 279 F N -0.117 119.852 119.950 0.032 0.000 2.113 279 F HA -0.151 4.349 4.527 -0.044 0.000 0.297 279 F C 1.997 177.824 175.800 0.045 0.000 1.103 279 F CA 1.114 59.149 58.000 0.058 0.000 1.248 279 F CB -0.359 38.711 39.000 0.116 0.000 0.999 279 F HN 0.032 nan 8.300 nan 0.000 0.475 280 F N 1.243 121.147 119.950 -0.076 0.000 2.091 280 F HA -0.263 4.258 4.527 -0.011 0.000 0.299 280 F C 2.463 177.947 175.800 -0.527 0.000 1.103 280 F CA 1.575 59.374 58.000 -0.334 0.000 1.228 280 F CB -1.416 37.515 39.000 -0.115 0.000 0.984 280 F HN 0.074 nan 8.300 nan 0.000 0.477 281 N N 0.281 118.924 118.700 -0.094 0.000 2.120 281 N HA -0.204 4.513 4.740 -0.039 0.000 0.188 281 N C 2.142 177.508 175.510 -0.240 0.000 1.024 281 N CA 1.124 54.086 53.050 -0.147 0.000 0.852 281 N CB -0.552 37.903 38.487 -0.053 0.000 1.003 281 N HN 0.264 nan 8.380 nan 0.000 0.424 282 L N 1.444 122.501 121.223 -0.277 0.000 2.013 282 L HA -0.199 4.117 4.340 -0.039 0.000 0.212 282 L C 2.212 178.815 176.870 -0.446 0.000 1.073 282 L CA 1.286 55.919 54.840 -0.345 0.000 0.753 282 L CB -0.225 41.565 42.059 -0.448 0.000 0.890 282 L HN 0.129 nan 8.230 nan 0.000 0.432 283 L N -1.079 119.712 121.223 -0.721 0.000 2.056 283 L HA -0.163 4.154 4.340 -0.039 0.000 0.207 283 L C 2.757 179.325 176.870 -0.503 0.000 1.078 283 L CA 1.131 55.476 54.840 -0.825 0.000 0.749 283 L CB -0.895 40.283 42.059 -1.467 0.000 0.901 283 L HN 0.290 nan 8.230 nan 0.000 0.433 284 A N -0.494 121.958 122.820 -0.614 0.000 1.940 284 A HA -0.275 4.022 4.320 -0.039 0.000 0.219 284 A C 2.254 179.856 177.584 0.031 0.000 1.176 284 A CA 1.730 53.650 52.037 -0.194 0.000 0.631 284 A CB -0.531 18.368 19.000 -0.169 0.000 0.814 284 A HN 0.380 nan 8.150 nan 0.000 0.446 285 Q N 0.365 120.141 119.800 -0.040 0.000 2.291 285 Q HA -0.107 4.209 4.340 -0.039 0.000 0.206 285 Q C 1.280 177.328 176.000 0.079 0.000 0.976 285 Q CA 1.354 57.172 55.803 0.025 0.000 0.875 285 Q CB -0.182 28.529 28.738 -0.046 0.000 0.927 285 Q HN 0.584 nan 8.270 nan 0.000 0.450 286 K N -0.325 120.133 120.400 0.096 0.000 2.525 286 K HA 0.070 4.367 4.320 -0.039 0.000 0.192 286 K C 0.763 177.476 176.600 0.187 0.000 1.029 286 K CA 0.323 56.693 56.287 0.137 0.000 1.029 286 K CB 0.444 33.043 32.500 0.164 0.000 0.814 286 K HN 0.305 nan 8.250 nan 0.000 0.503 287 L N -0.086 121.274 121.223 0.230 0.000 3.086 287 L HA 0.167 4.483 4.340 -0.039 0.000 0.274 287 L C -0.264 176.814 176.870 0.347 0.000 1.184 287 L CA -0.187 54.804 54.840 0.252 0.000 1.002 287 L CB -0.019 42.205 42.059 0.275 0.000 1.383 287 L HN 0.080 nan 8.230 nan 0.000 0.582 288 E N 0.734 121.126 120.200 0.320 0.000 2.365 288 E HA -0.286 4.041 4.350 -0.039 0.000 0.237 288 E C 1.331 178.179 176.600 0.413 0.000 1.238 288 E CA 0.317 56.944 56.400 0.379 0.000 0.718 288 E CB -1.405 28.465 29.700 0.284 0.000 1.218 288 E HN 0.515 nan 8.360 nan 0.000 0.387 289 L N 0.707 122.178 121.223 0.413 0.000 2.127 289 L HA -0.242 4.074 4.340 -0.039 0.000 0.211 289 L C 2.833 179.849 176.870 0.244 0.000 1.089 289 L CA 2.021 57.104 54.840 0.405 0.000 0.757 289 L CB -0.415 41.816 42.059 0.285 0.000 0.899 289 L HN 0.536 nan 8.230 nan 0.000 0.434 290 H N 1.125 120.269 119.070 0.123 0.000 2.394 290 H HA -0.280 4.252 4.556 -0.040 0.000 0.297 290 H C 1.813 177.142 175.328 0.002 0.000 1.113 290 H CA 2.056 58.135 56.048 0.052 0.000 1.277 290 H CB -0.431 29.343 29.762 0.020 0.000 1.370 290 H HN 0.553 nan 8.280 nan 0.000 0.506 291 K N -0.119 119.688 120.400 -0.988 0.000 2.361 291 K HA 0.058 4.355 4.320 -0.039 0.000 0.196 291 K C 1.107 177.360 176.600 -0.579 0.000 1.039 291 K CA 0.603 56.331 56.287 -0.931 0.000 1.001 291 K CB -0.095 31.714 32.500 -1.151 0.000 0.795 291 K HN 0.209 nan 8.250 nan 0.000 0.495 292 F N 1.450 121.291 119.950 -0.182 0.000 2.749 292 F HA 0.340 4.843 4.527 -0.041 0.000 0.300 292 F C 0.623 176.367 175.800 -0.094 0.000 1.103 292 F CA -0.724 57.209 58.000 -0.111 0.000 1.342 292 F CB 0.048 38.999 39.000 -0.082 0.000 1.098 292 F HN -0.166 nan 8.300 nan 0.000 0.586 293 I N 1.294 121.905 120.570 0.068 0.000 2.575 293 I HA 0.087 4.234 4.170 -0.039 0.000 0.285 293 I C 0.548 176.666 176.117 0.002 0.000 1.085 293 I CA 0.135 61.465 61.300 0.051 0.000 1.403 293 I CB 0.643 38.690 38.000 0.079 0.000 1.409 293 I HN -0.038 nan 8.210 nan 0.000 0.557 294 R N 6.302 126.772 120.500 -0.049 0.000 2.937 294 R HA 0.384 4.701 4.340 -0.039 0.000 0.264 294 R C -0.747 175.580 176.300 0.045 0.000 1.334 294 R CA -0.623 55.345 56.100 -0.221 0.000 1.516 294 R CB 0.400 30.220 30.300 -0.800 0.000 1.187 294 R HN 0.447 nan 8.270 nan 0.000 0.609 295 I N 0.295 120.974 120.570 0.182 0.000 2.607 295 I HA 0.306 4.453 4.170 -0.039 0.000 0.305 295 I C -0.430 175.797 176.117 0.185 0.000 0.995 295 I CA -0.737 60.670 61.300 0.178 0.000 1.148 295 I CB 1.406 39.434 38.000 0.047 0.000 1.323 295 I HN 0.136 nan 8.210 nan 0.000 0.461 296 K N 4.993 125.432 120.400 0.066 0.000 2.123 296 K HA 0.602 4.899 4.320 -0.039 0.000 0.259 296 K C -0.334 176.240 176.600 -0.044 0.000 0.960 296 K CA -0.366 55.926 56.287 0.007 0.000 0.872 296 K CB 0.791 33.272 32.500 -0.032 0.000 1.079 296 K HN 0.616 nan 8.250 nan 0.000 0.440 297 R N 2.093 122.576 120.500 -0.028 0.000 3.644 297 R HA -0.139 4.178 4.340 -0.039 0.000 0.308 297 R C 0.400 176.689 176.300 -0.019 0.000 1.161 297 R CA 0.431 56.514 56.100 -0.028 0.000 0.819 297 R CB -2.537 27.740 30.300 -0.038 0.000 1.363 297 R HN 1.162 nan 8.270 nan 0.000 0.479 298 G N 1.246 110.044 108.800 -0.005 0.000 2.439 298 G HA2 -0.381 3.556 3.960 -0.039 0.000 0.305 298 G HA3 -0.381 3.556 3.960 -0.039 0.000 0.305 298 G C 0.163 175.065 174.900 0.003 0.000 0.966 298 G CA 1.413 46.517 45.100 0.006 0.000 0.890 298 G HN 0.551 nan 8.290 nan 0.000 0.513 299 K N 0.157 120.549 120.400 -0.013 0.000 2.457 299 K HA 0.625 4.922 4.320 -0.039 0.000 0.226 299 K C 1.471 178.073 176.600 0.003 0.000 1.114 299 K CA -0.877 55.405 56.287 -0.009 0.000 1.089 299 K CB 0.679 33.164 32.500 -0.025 0.000 1.739 299 K HN 0.158 nan 8.250 nan 0.000 0.473 300 I N 0.797 121.386 120.570 0.031 0.000 2.058 300 I HA -0.258 3.889 4.170 -0.039 0.000 0.235 300 I C -0.189 175.976 176.117 0.079 0.000 1.053 300 I CA 0.740 62.076 61.300 0.060 0.000 1.313 300 I CB -0.792 37.251 38.000 0.072 0.000 1.039 300 I HN 0.744 nan 8.210 nan 0.000 0.396 301 N N 1.149 119.889 118.700 0.068 0.000 4.125 301 N HA -0.151 4.566 4.740 -0.039 0.000 0.300 301 N C 0.499 176.057 175.510 0.079 0.000 2.192 301 N CA 0.572 53.666 53.050 0.074 0.000 2.752 301 N CB -0.291 38.253 38.487 0.095 0.000 0.379 301 N HN 0.438 nan 8.380 nan 0.000 0.588 302 E N 1.004 121.239 120.200 0.059 0.000 2.160 302 E HA -0.128 4.199 4.350 -0.039 0.000 0.195 302 E C 0.252 176.894 176.600 0.069 0.000 0.991 302 E CA 1.278 57.710 56.400 0.054 0.000 0.810 302 E CB 0.159 29.878 29.700 0.031 0.000 0.742 302 E HN 0.490 nan 8.360 nan 0.000 0.466 303 T N 0.473 115.071 114.554 0.073 0.000 3.389 303 T HA 0.285 4.612 4.350 -0.039 0.000 0.238 303 T C 0.581 175.359 174.700 0.129 0.000 1.178 303 T CA -0.033 62.119 62.100 0.088 0.000 1.117 303 T CB 0.141 69.049 68.868 0.065 0.000 1.177 303 T HN 0.171 nan 8.240 nan 0.000 0.653 304 I N 0.033 120.684 120.570 0.136 0.000 5.221 304 I HA 0.097 4.244 4.170 -0.039 0.000 0.332 304 I C 1.528 177.694 176.117 0.083 0.000 1.170 304 I CA 0.156 61.559 61.300 0.170 0.000 1.501 304 I CB 0.316 38.451 38.000 0.225 0.000 1.706 304 I HN 0.325 nan 8.210 nan 0.000 0.564 305 I N 0.076 120.705 120.570 0.098 0.000 3.001 305 I HA 0.111 4.258 4.170 -0.039 0.000 0.268 305 I C 1.873 178.071 176.117 0.136 0.000 1.267 305 I CA 1.850 63.207 61.300 0.095 0.000 1.472 305 I CB -0.367 37.697 38.000 0.107 0.000 1.089 305 I HN 0.082 nan 8.210 nan 0.000 0.468 306 G N 0.674 109.572 108.800 0.164 0.000 2.430 306 G HA2 -0.137 3.800 3.960 -0.039 0.000 0.216 306 G HA3 -0.137 3.800 3.960 -0.039 0.000 0.216 306 G C 1.117 176.195 174.900 0.297 0.000 1.146 306 G CA 0.744 46.023 45.100 0.297 0.000 0.793 306 G HN 0.457 nan 8.290 nan 0.000 0.537 307 D N 0.514 120.991 120.400 0.129 0.000 2.234 307 D HA -0.035 4.582 4.640 -0.039 0.000 0.205 307 D C 2.590 178.794 176.300 -0.160 0.000 0.962 307 D CA 0.330 54.360 54.000 0.050 0.000 0.855 307 D CB -0.121 40.732 40.800 0.089 0.000 0.951 307 D HN 0.254 nan 8.370 nan 0.000 0.500 308 V N 0.682 120.439 119.914 -0.261 0.000 2.488 308 V HA -0.140 3.957 4.120 -0.039 0.000 0.246 308 V C 2.071 178.181 176.094 0.027 0.000 1.046 308 V CA 0.732 62.881 62.300 -0.252 0.000 1.053 308 V CB -0.537 31.160 31.823 -0.209 0.000 0.679 308 V HN 0.022 nan 8.190 nan 0.000 0.458 309 F N 1.526 121.481 119.950 0.009 0.000 2.126 309 F HA -0.185 4.316 4.527 -0.042 0.000 0.299 309 F C 2.306 178.236 175.800 0.216 0.000 1.096 309 F CA 2.067 60.126 58.000 0.098 0.000 1.255 309 F CB -0.130 38.890 39.000 0.034 0.000 0.997 309 F HN 0.226 nan 8.300 nan 0.000 0.479 310 E N 0.124 120.443 120.200 0.197 0.000 2.028 310 E HA -0.178 4.149 4.350 -0.039 0.000 0.191 310 E C 2.435 179.108 176.600 0.121 0.000 0.988 310 E CA 1.012 57.504 56.400 0.154 0.000 0.799 310 E CB -0.564 29.271 29.700 0.226 0.000 0.755 310 E HN 0.449 nan 8.360 nan 0.000 0.447 311 A N 1.541 124.420 122.820 0.097 0.000 1.927 311 A HA -0.231 4.065 4.320 -0.039 0.000 0.220 311 A C 2.238 179.855 177.584 0.056 0.000 1.185 311 A CA 1.522 53.620 52.037 0.102 0.000 0.639 311 A CB -0.760 18.307 19.000 0.111 0.000 0.820 311 A HN 0.263 nan 8.150 nan 0.000 0.451 312 L N -1.757 119.441 121.223 -0.042 0.000 2.042 312 L HA -0.150 4.167 4.340 -0.039 0.000 0.210 312 L C 2.171 178.900 176.870 -0.235 0.000 1.076 312 L CA 2.006 56.739 54.840 -0.178 0.000 0.749 312 L CB -0.536 41.319 42.059 -0.341 0.000 0.893 312 L HN 0.598 nan 8.230 nan 0.000 0.432 313 W N -1.055 120.224 121.300 -0.034 0.000 2.476 313 W HA 0.070 4.706 4.660 -0.041 0.000 0.281 313 W C 2.505 179.089 176.519 0.109 0.000 1.230 313 W CA 0.884 58.242 57.345 0.022 0.000 1.287 313 W CB -0.389 29.029 29.460 -0.071 0.000 1.108 313 W HN 0.218 nan 8.180 nan 0.000 0.567 314 A N 0.464 123.445 122.820 0.269 0.000 1.933 314 A HA -0.063 4.234 4.320 -0.039 0.000 0.218 314 A C 2.048 179.819 177.584 0.312 0.000 1.175 314 A CA 2.071 54.274 52.037 0.277 0.000 0.628 314 A CB -1.119 18.004 19.000 0.206 0.000 0.814 314 A HN 0.179 nan 8.150 nan 0.000 0.444 315 A N -0.486 122.485 122.820 0.252 0.000 1.898 315 A HA 0.018 4.314 4.320 -0.039 0.000 0.216 315 A C 2.216 180.085 177.584 0.475 0.000 1.181 315 A CA 1.722 53.948 52.037 0.315 0.000 0.620 315 A CB -0.921 18.202 19.000 0.204 0.000 0.819 315 A HN 0.376 nan 8.150 nan 0.000 0.442 316 V N -1.082 119.031 119.914 0.332 0.000 2.295 316 V HA -0.293 3.804 4.120 -0.039 0.000 0.246 316 V C 2.377 178.484 176.094 0.021 0.000 1.049 316 V CA 2.201 64.444 62.300 -0.095 0.000 1.024 316 V CB -1.114 30.539 31.823 -0.283 0.000 0.648 316 V HN 0.725 nan 8.190 nan 0.000 0.447 317 Y N 0.895 121.263 120.300 0.114 0.000 2.097 317 Y HA -0.238 4.290 4.550 -0.037 0.000 0.282 317 Y C 2.324 178.294 175.900 0.116 0.000 1.152 317 Y CA 1.770 59.967 58.100 0.161 0.000 1.136 317 Y CB -0.360 38.220 38.460 0.200 0.000 0.975 317 Y HN 0.158 nan 8.280 nan 0.000 0.498 318 I N 0.147 120.681 120.570 -0.061 0.000 2.226 318 I HA -0.260 3.887 4.170 -0.039 0.000 0.245 318 I C 2.041 178.109 176.117 -0.081 0.000 1.100 318 I CA 2.096 63.300 61.300 -0.160 0.000 1.374 318 I CB -0.741 37.279 38.000 0.033 0.000 1.057 318 I HN 0.279 nan 8.210 nan 0.000 0.413 319 D N 1.095 121.515 120.400 0.033 0.000 2.149 319 D HA -0.158 4.459 4.640 -0.039 0.000 0.201 319 D C 2.216 178.506 176.300 -0.016 0.000 0.972 319 D CA 1.364 55.401 54.000 0.062 0.000 0.835 319 D CB 0.104 41.001 40.800 0.162 0.000 0.966 319 D HN 0.269 nan 8.370 nan 0.000 0.476 320 S N -0.977 114.683 115.700 -0.067 0.000 2.595 320 S HA 0.094 4.541 4.470 -0.039 0.000 0.235 320 S C 1.614 176.106 174.600 -0.180 0.000 0.974 320 S CA 0.802 58.908 58.200 -0.157 0.000 0.942 320 S CB -0.450 62.680 63.200 -0.116 0.000 0.766 320 S HN 0.501 nan 8.310 nan 0.000 0.536 321 G N 0.985 109.689 108.800 -0.160 0.000 2.203 321 G HA2 -0.215 3.722 3.960 -0.039 0.000 0.231 321 G HA3 -0.215 3.722 3.960 -0.039 0.000 0.231 321 G C 0.207 174.974 174.900 -0.221 0.000 1.058 321 G CA -0.150 44.856 45.100 -0.157 0.000 0.781 321 G HN 0.650 nan 8.290 nan 0.000 0.496 322 R N -1.081 119.152 120.500 -0.444 0.000 3.531 322 R HA -0.166 4.151 4.340 -0.039 0.000 0.280 322 R C -0.012 176.136 176.300 -0.252 0.000 1.130 322 R CA 1.127 56.794 56.100 -0.722 0.000 0.757 322 R CB -1.748 28.358 30.300 -0.324 0.000 1.218 322 R HN 0.718 nan 8.270 nan 0.000 0.454 323 D N -0.898 119.459 120.400 -0.072 0.000 2.443 323 D HA 0.507 5.124 4.640 -0.039 0.000 0.221 323 D C 1.087 177.648 176.300 0.436 0.000 1.097 323 D CA 0.473 54.580 54.000 0.179 0.000 0.865 323 D CB 0.916 41.767 40.800 0.085 0.000 1.034 323 D HN 0.219 nan 8.370 nan 0.000 0.511 324 A N 4.641 127.740 122.820 0.467 0.000 1.873 324 A HA -0.180 4.117 4.320 -0.039 0.000 0.215 324 A C 1.915 179.674 177.584 0.292 0.000 1.186 324 A CA 0.866 53.172 52.037 0.449 0.000 0.616 324 A CB -0.305 18.892 19.000 0.328 0.000 0.823 324 A HN 0.567 nan 8.150 nan 0.000 0.442 325 N N -0.388 118.444 118.700 0.219 0.000 2.036 325 N HA -0.214 4.503 4.740 -0.039 0.000 0.195 325 N C 1.491 177.036 175.510 0.059 0.000 1.037 325 N CA 1.857 54.977 53.050 0.117 0.000 0.855 325 N CB -0.864 37.697 38.487 0.123 0.000 1.033 325 N HN 0.555 nan 8.380 nan 0.000 0.423 326 F N 2.064 122.016 119.950 0.005 0.000 2.065 326 F HA -0.233 4.272 4.527 -0.038 0.000 0.298 326 F C 2.233 177.985 175.800 -0.080 0.000 1.112 326 F CA 1.881 59.864 58.000 -0.028 0.000 1.212 326 F CB -0.929 38.069 39.000 -0.004 0.000 0.975 326 F HN -0.025 nan 8.300 nan 0.000 0.476 327 T N 1.319 115.816 114.554 -0.096 0.000 2.746 327 T HA -0.198 4.129 4.350 -0.039 0.000 0.267 327 T C 2.168 176.500 174.700 -0.614 0.000 1.039 327 T CA 1.427 63.400 62.100 -0.212 0.000 1.142 327 T CB -0.454 68.619 68.868 0.342 0.000 0.866 327 T HN 0.275 nan 8.240 nan 0.000 0.444 328 R N 1.158 121.178 120.500 -0.800 0.000 2.081 328 R HA -0.124 4.193 4.340 -0.039 0.000 0.235 328 R C 2.063 177.661 176.300 -1.170 0.000 1.131 328 R CA 1.344 56.484 56.100 -1.601 0.000 0.960 328 R CB -0.206 29.429 30.300 -1.109 0.000 0.856 328 R HN 0.361 nan 8.270 nan 0.000 0.436 329 E N 1.118 120.915 120.200 -0.672 0.000 2.051 329 E HA -0.209 4.118 4.350 -0.039 0.000 0.192 329 E C 2.142 178.506 176.600 -0.393 0.000 0.991 329 E CA 0.844 56.984 56.400 -0.433 0.000 0.799 329 E CB -0.475 29.081 29.700 -0.240 0.000 0.748 329 E HN 0.370 nan 8.360 nan 0.000 0.449 330 L N 0.142 121.065 121.223 -0.499 0.000 2.043 330 L HA -0.215 4.102 4.340 -0.039 0.000 0.212 330 L C 2.503 179.229 176.870 -0.240 0.000 1.075 330 L CA 1.311 55.934 54.840 -0.361 0.000 0.752 330 L CB -0.284 41.494 42.059 -0.469 0.000 0.891 330 L HN 0.078 nan 8.230 nan 0.000 0.432 331 F N -0.802 118.799 119.950 -0.580 0.000 2.134 331 F HA -0.313 4.189 4.527 -0.041 0.000 0.299 331 F C 2.208 177.837 175.800 -0.285 0.000 1.097 331 F CA 1.592 59.167 58.000 -0.707 0.000 1.264 331 F CB -0.244 38.079 39.000 -1.129 0.000 1.001 331 F HN 0.062 nan 8.300 nan 0.000 0.479 332 Y N 0.334 120.519 120.300 -0.192 0.000 2.133 332 Y HA -0.144 4.382 4.550 -0.041 0.000 0.287 332 Y C 2.475 178.234 175.900 -0.235 0.000 1.134 332 Y CA 1.126 59.138 58.100 -0.146 0.000 1.133 332 Y CB -1.493 36.906 38.460 -0.102 0.000 0.987 332 Y HN -0.052 nan 8.280 nan 0.000 0.502 333 K N 0.794 121.154 120.400 -0.066 0.000 2.097 333 K HA -0.212 4.085 4.320 -0.039 0.000 0.214 333 K C 1.954 178.409 176.600 -0.242 0.000 1.052 333 K CA 1.685 57.891 56.287 -0.135 0.000 0.932 333 K CB -0.867 31.549 32.500 -0.141 0.000 0.716 333 K HN 0.355 nan 8.250 nan 0.000 0.455 334 L N -1.991 118.954 121.223 -0.463 0.000 2.162 334 L HA 0.006 4.323 4.340 -0.039 0.000 0.205 334 L C 1.023 177.371 176.870 -0.872 0.000 1.086 334 L CA 0.788 55.133 54.840 -0.824 0.000 0.778 334 L CB -0.072 41.164 42.059 -1.372 0.000 0.928 334 L HN 0.042 nan 8.230 nan 0.000 0.446 335 F N -1.579 118.222 119.950 -0.248 0.000 2.838 335 F HA 0.205 4.712 4.527 -0.032 0.000 0.329 335 F C 1.819 177.542 175.800 -0.128 0.000 1.116 335 F CA -0.663 57.198 58.000 -0.232 0.000 1.155 335 F CB -0.201 38.541 39.000 -0.430 0.000 1.106 335 F HN -0.184 nan 8.300 nan 0.000 0.538 336 K N 2.168 122.564 120.400 -0.006 0.000 2.097 336 K HA -0.196 4.101 4.320 -0.039 0.000 0.205 336 K C 1.788 178.327 176.600 -0.102 0.000 1.050 336 K CA 2.181 58.406 56.287 -0.105 0.000 0.938 336 K CB -0.060 32.290 32.500 -0.250 0.000 0.718 336 K HN 0.509 nan 8.250 nan 0.000 0.442 337 E N 0.472 120.629 120.200 -0.072 0.000 2.110 337 E HA -0.225 4.102 4.350 -0.039 0.000 0.193 337 E C 1.121 177.720 176.600 -0.002 0.000 0.988 337 E CA 1.727 58.089 56.400 -0.064 0.000 0.804 337 E CB -0.290 29.381 29.700 -0.048 0.000 0.745 337 E HN 0.363 nan 8.360 nan 0.000 0.458 338 D N 1.302 121.743 120.400 0.069 0.000 2.088 338 D HA -0.148 4.469 4.640 -0.039 0.000 0.191 338 D C 2.012 178.459 176.300 0.243 0.000 0.992 338 D CA 1.884 55.981 54.000 0.161 0.000 0.831 338 D CB -0.191 40.717 40.800 0.181 0.000 0.973 338 D HN 0.210 nan 8.370 nan 0.000 0.447 339 I N 0.585 121.321 120.570 0.278 0.000 2.091 339 I HA -0.267 3.880 4.170 -0.039 0.000 0.239 339 I C 2.353 178.460 176.117 -0.017 0.000 1.061 339 I CA 0.956 62.329 61.300 0.122 0.000 1.317 339 I CB -0.408 37.645 38.000 0.088 0.000 1.031 339 I HN 0.066 nan 8.210 nan 0.000 0.401 340 L N 0.468 121.644 121.223 -0.078 0.000 2.129 340 L HA -0.266 4.051 4.340 -0.039 0.000 0.212 340 L C 2.788 179.626 176.870 -0.054 0.000 1.087 340 L CA 1.960 56.724 54.840 -0.127 0.000 0.757 340 L CB -0.871 41.021 42.059 -0.277 0.000 0.896 340 L HN 0.499 nan 8.230 nan 0.000 0.434 341 S N 0.122 115.811 115.700 -0.018 0.000 2.348 341 S HA -0.095 4.352 4.470 -0.039 0.000 0.219 341 S C 2.224 176.831 174.600 0.013 0.000 1.033 341 S CA 0.740 58.943 58.200 0.006 0.000 0.974 341 S CB -0.257 62.958 63.200 0.025 0.000 0.868 341 S HN 0.316 nan 8.310 nan 0.000 0.459 342 A N 1.487 124.331 122.820 0.041 0.000 2.032 342 A HA 0.029 4.326 4.320 -0.039 0.000 0.221 342 A C 2.200 179.727 177.584 -0.096 0.000 1.165 342 A CA 1.558 53.593 52.037 -0.005 0.000 0.645 342 A CB -0.872 18.121 19.000 -0.011 0.000 0.807 342 A HN 0.664 nan 8.150 nan 0.000 0.453 343 I N -1.316 119.206 120.570 -0.080 0.000 2.233 343 I HA -0.126 4.020 4.170 -0.039 0.000 0.243 343 I C 2.228 178.353 176.117 0.012 0.000 1.093 343 I CA 1.390 62.653 61.300 -0.062 0.000 1.380 343 I CB -0.081 37.908 38.000 -0.017 0.000 1.067 343 I HN 0.116 nan 8.210 nan 0.000 0.413 344 K N 1.358 121.774 120.400 0.026 0.000 2.525 344 K HA -0.113 4.184 4.320 -0.039 0.000 0.192 344 K C 0.866 177.478 176.600 0.021 0.000 1.029 344 K CA 0.628 56.942 56.287 0.046 0.000 1.029 344 K CB -0.393 32.126 32.500 0.031 0.000 0.814 344 K HN -0.005 nan 8.250 nan 0.000 0.503 345 E N 0.264 120.459 120.200 -0.009 0.000 2.528 345 E HA 0.172 4.499 4.350 -0.039 0.000 0.237 345 E C 0.449 177.021 176.600 -0.047 0.000 1.408 345 E CA 0.541 56.923 56.400 -0.030 0.000 1.571 345 E CB -0.843 28.829 29.700 -0.046 0.000 1.395 345 E HN 0.419 nan 8.360 nan 0.000 0.438 346 G N 0.606 109.402 108.800 -0.006 0.000 2.498 346 G HA2 -0.264 3.673 3.960 -0.039 0.000 0.251 346 G HA3 -0.264 3.673 3.960 -0.039 0.000 0.251 346 G C -0.448 174.463 174.900 0.018 0.000 1.170 346 G CA -0.067 45.034 45.100 0.001 0.000 0.944 346 G HN 0.492 nan 8.290 nan 0.000 0.567 347 R N 0.000 120.479 120.500 -0.035 0.000 2.786 347 R HA 0.000 4.317 4.340 -0.039 0.000 0.208 347 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 347 R CB 0.000 30.378 30.300 0.130 0.000 0.687 347 R HN 0.000 nan 8.270 nan 0.000 0.535