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 1zr3_1_D DATA FIRST_RESID 183 DATA SEQUENCE FTVLSTKSLF LGQKLQVVQA DIASIDSDAV VHPTNTDFYI GGEVGNTLEK DATA SEQUENCE KGGKEFVEAV LELRKKNGPL EVAGAAVSAG HGLPAKFVIH CNSPVWGADK DATA SEQUENCE CEELLEKTVK NCLALADDKK LKSIAFPSIG SGRNGFPKQT AAQLILKAIS DATA SEQUENCE SYFVSTMSSS IKTVYFVLFD SESIGIYVQE MAKL 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 183 F HA 0.000 nan 4.527 nan 0.000 0.279 183 F C 0.000 175.794 175.800 -0.010 0.000 0.967 183 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 183 F CB 0.000 38.962 39.000 -0.064 0.000 1.145 184 T N 5.567 119.718 114.554 -0.670 0.000 2.949 184 T HA 0.462 4.814 4.350 0.003 0.000 0.300 184 T C -1.146 173.203 174.700 -0.585 0.000 0.988 184 T CA -0.608 61.239 62.100 -0.420 0.000 0.993 184 T CB 1.684 70.435 68.868 -0.195 0.000 0.984 184 T HN 0.437 nan 8.240 nan 0.000 0.442 185 V N 5.271 124.970 119.914 -0.358 0.000 2.508 185 V HA 0.203 4.325 4.120 0.003 0.000 0.281 185 V C 1.142 177.185 176.094 -0.085 0.000 1.041 185 V CA 0.021 62.218 62.300 -0.173 0.000 1.016 185 V CB 0.649 32.498 31.823 0.042 0.000 0.984 185 V HN 0.843 nan 8.190 nan 0.000 0.478 186 L N 3.071 124.255 121.223 -0.064 0.000 2.269 186 L HA 0.262 4.604 4.340 0.003 0.000 0.200 186 L C 0.995 177.868 176.870 0.006 0.000 1.069 186 L CA 0.807 55.630 54.840 -0.029 0.000 0.804 186 L CB 0.304 42.344 42.059 -0.032 0.000 0.987 186 L HN 0.685 nan 8.230 nan 0.000 0.468 187 S N -1.247 114.471 115.700 0.030 0.000 2.537 187 S HA 0.568 5.040 4.470 0.003 0.000 0.270 187 S C -1.058 173.586 174.600 0.074 0.000 1.142 187 S CA -0.434 57.794 58.200 0.046 0.000 0.870 187 S CB 1.989 65.215 63.200 0.043 0.000 1.112 187 S HN 0.059 nan 8.310 nan 0.000 0.466 188 T N 3.309 117.901 114.554 0.064 0.000 2.921 188 T HA 0.617 4.969 4.350 0.003 0.000 0.297 188 T C -1.175 173.559 174.700 0.056 0.000 1.013 188 T CA -0.777 61.365 62.100 0.070 0.000 0.990 188 T CB 1.645 70.548 68.868 0.059 0.000 1.023 188 T HN 0.631 nan 8.240 nan 0.000 0.447 189 K N 1.170 121.609 120.400 0.065 0.000 2.385 189 K HA 0.797 5.119 4.320 0.003 0.000 0.248 189 K C -1.250 175.373 176.600 0.038 0.000 0.955 189 K CA -0.503 55.814 56.287 0.049 0.000 0.816 189 K CB 1.938 34.472 32.500 0.057 0.000 1.250 189 K HN 0.456 nan 8.250 nan 0.000 0.434 190 S N 2.778 118.490 115.700 0.019 0.000 2.502 190 S HA 0.527 4.999 4.470 0.003 0.000 0.304 190 S C -0.697 173.903 174.600 -0.001 0.000 1.097 190 S CA -0.831 57.367 58.200 -0.003 0.000 1.045 190 S CB 0.532 63.723 63.200 -0.014 0.000 1.019 190 S HN 0.517 nan 8.310 nan 0.000 0.481 191 L N 2.362 123.577 121.223 -0.014 0.000 2.439 191 L HA 0.462 4.804 4.340 0.003 0.000 0.261 191 L C 2.233 179.096 176.870 -0.012 0.000 1.153 191 L CA -0.495 54.349 54.840 0.006 0.000 0.808 191 L CB -0.047 42.030 42.059 0.031 0.000 1.126 191 L HN 0.898 nan 8.230 nan 0.000 0.460 192 F N 1.600 121.555 119.950 0.008 0.000 2.063 192 F HA -0.250 4.279 4.527 0.003 0.000 0.297 192 F C 2.073 177.864 175.800 -0.016 0.000 1.099 192 F CA 2.637 60.638 58.000 0.002 0.000 1.220 192 F CB -1.182 37.826 39.000 0.014 0.000 0.972 192 F HN 0.466 nan 8.300 nan 0.000 0.487 193 L N -0.235 120.974 121.223 -0.023 0.000 2.645 193 L HA 0.597 4.939 4.340 0.003 0.000 0.235 193 L C 2.078 178.893 176.870 -0.091 0.000 1.150 193 L CA 1.070 55.884 54.840 -0.044 0.000 0.911 193 L CB -1.399 40.646 42.059 -0.024 0.000 1.077 193 L HN 2.109 nan 8.230 nan 0.000 0.438 194 G N -1.640 107.101 108.800 -0.100 0.000 2.176 194 G HA2 -0.179 3.783 3.960 0.003 0.000 0.232 194 G HA3 -0.179 3.783 3.960 0.003 0.000 0.232 194 G C 0.155 174.956 174.900 -0.165 0.000 0.986 194 G CA 0.146 45.182 45.100 -0.108 0.000 0.643 194 G HN 0.749 nan 8.290 nan 0.000 0.522 195 Q N 0.441 120.081 119.800 -0.266 0.000 2.293 195 Q HA 0.602 4.944 4.340 0.003 0.000 0.251 195 Q C 0.299 176.187 176.000 -0.187 0.000 0.930 195 Q CA 0.147 55.735 55.803 -0.358 0.000 0.893 195 Q CB 1.091 29.330 28.738 -0.830 0.000 1.215 195 Q HN 0.288 nan 8.270 nan 0.000 0.425 196 K N 2.116 122.422 120.400 -0.157 0.000 2.234 196 K HA 0.323 4.645 4.320 0.003 0.000 0.277 196 K C -1.313 175.243 176.600 -0.074 0.000 1.038 196 K CA -0.678 55.552 56.287 -0.096 0.000 0.888 196 K CB 0.555 32.988 32.500 -0.113 0.000 1.091 196 K HN 0.365 nan 8.250 nan 0.000 0.467 197 L N 4.329 125.565 121.223 0.022 0.000 2.294 197 L HA 0.324 4.666 4.340 0.003 0.000 0.283 197 L C -0.552 176.410 176.870 0.153 0.000 1.015 197 L CA 0.044 54.970 54.840 0.144 0.000 0.831 197 L CB 1.502 43.727 42.059 0.277 0.000 1.217 197 L HN 0.561 nan 8.230 nan 0.000 0.420 198 Q N 2.715 122.589 119.800 0.123 0.000 2.310 198 Q HA 0.498 4.840 4.340 0.003 0.000 0.270 198 Q C -1.064 175.108 176.000 0.286 0.000 1.025 198 Q CA -0.738 55.166 55.803 0.168 0.000 0.772 198 Q CB 3.006 31.822 28.738 0.129 0.000 1.253 198 Q HN 0.301 nan 8.270 nan 0.000 0.450 199 V N 3.585 123.647 119.914 0.247 0.000 2.555 199 V HA 0.310 4.432 4.120 0.003 0.000 0.286 199 V C 0.229 176.365 176.094 0.070 0.000 1.044 199 V CA -0.246 62.161 62.300 0.178 0.000 1.026 199 V CB 0.952 32.826 31.823 0.084 0.000 0.981 199 V HN 0.571 nan 8.190 nan 0.000 0.480 200 V N 2.777 122.700 119.914 0.015 0.000 3.078 200 V HA 0.653 4.775 4.120 0.003 0.000 0.311 200 V C -0.875 175.127 176.094 -0.152 0.000 1.138 200 V CA -0.871 61.333 62.300 -0.160 0.000 1.007 200 V CB 2.122 33.776 31.823 -0.282 0.000 1.045 200 V HN 0.777 nan 8.190 nan 0.000 0.432 201 Q N 1.290 120.966 119.800 -0.206 0.000 2.322 201 Q HA 0.850 5.192 4.340 0.003 0.000 0.265 201 Q C -0.481 175.470 176.000 -0.081 0.000 0.985 201 Q CA -0.243 55.521 55.803 -0.066 0.000 0.849 201 Q CB 1.883 30.607 28.738 -0.023 0.000 1.274 201 Q HN 1.380 nan 8.270 nan 0.000 0.449 202 A N 2.411 125.268 122.820 0.062 0.000 2.586 202 A HA 0.276 4.598 4.320 0.003 0.000 0.291 202 A C -1.769 175.887 177.584 0.122 0.000 1.062 202 A CA -0.848 51.233 52.037 0.074 0.000 0.666 202 A CB 1.302 20.370 19.000 0.114 0.000 1.281 202 A HN 0.661 nan 8.150 nan 0.000 0.421 203 D N 1.109 121.540 120.400 0.051 0.000 2.363 203 D HA 0.095 4.737 4.640 0.003 0.000 0.263 203 D C 1.113 177.438 176.300 0.042 0.000 1.258 203 D CA 0.100 54.110 54.000 0.017 0.000 0.907 203 D CB 0.433 41.212 40.800 -0.035 0.000 1.107 203 D HN 0.483 nan 8.370 nan 0.000 0.495 204 I N 3.695 124.316 120.570 0.086 0.000 2.335 204 I HA -0.294 3.878 4.170 0.003 0.000 0.251 204 I C 1.789 177.888 176.117 -0.031 0.000 1.129 204 I CA 1.230 62.559 61.300 0.048 0.000 1.402 204 I CB 0.170 38.222 38.000 0.087 0.000 1.069 204 I HN 0.512 nan 8.210 nan 0.000 0.424 205 A N -0.022 122.760 122.820 -0.062 0.000 1.969 205 A HA -0.198 4.124 4.320 0.003 0.000 0.218 205 A C 2.372 179.894 177.584 -0.103 0.000 1.169 205 A CA 1.779 53.742 52.037 -0.124 0.000 0.635 205 A CB -0.688 18.212 19.000 -0.167 0.000 0.810 205 A HN 0.605 nan 8.150 nan 0.000 0.445 206 S N -1.209 114.448 115.700 -0.071 0.000 2.558 206 S HA 0.215 4.687 4.470 0.003 0.000 0.217 206 S C 0.672 175.229 174.600 -0.072 0.000 0.975 206 S CA -0.290 57.871 58.200 -0.064 0.000 0.912 206 S CB -0.498 62.676 63.200 -0.043 0.000 0.776 206 S HN 0.457 nan 8.310 nan 0.000 0.526 207 I N 2.587 123.111 120.570 -0.076 0.000 2.648 207 I HA 0.052 4.224 4.170 0.003 0.000 0.284 207 I C 1.224 177.240 176.117 -0.169 0.000 1.153 207 I CA 0.134 61.350 61.300 -0.139 0.000 1.426 207 I CB 0.876 38.779 38.000 -0.161 0.000 1.381 207 I HN 0.121 nan 8.210 nan 0.000 0.571 208 D N 4.526 124.791 120.400 -0.225 0.000 2.378 208 D HA -0.114 4.528 4.640 0.003 0.000 0.222 208 D C 1.007 177.242 176.300 -0.109 0.000 0.980 208 D CA 0.418 54.318 54.000 -0.166 0.000 0.907 208 D CB 0.146 40.830 40.800 -0.194 0.000 0.899 208 D HN 0.463 nan 8.370 nan 0.000 0.527 209 S N -0.331 115.302 115.700 -0.112 0.000 2.554 209 S HA -0.118 4.354 4.470 0.003 0.000 0.290 209 S C 0.973 175.591 174.600 0.030 0.000 1.309 209 S CA -0.189 58.020 58.200 0.016 0.000 1.047 209 S CB 0.566 63.785 63.200 0.031 0.000 0.828 209 S HN 0.101 nan 8.310 nan 0.000 0.509 210 D N 2.000 122.446 120.400 0.078 0.000 2.097 210 D HA 0.138 4.780 4.640 0.003 0.000 0.195 210 D C 0.559 176.941 176.300 0.137 0.000 0.989 210 D CA 1.782 55.845 54.000 0.106 0.000 0.827 210 D CB -0.152 40.722 40.800 0.124 0.000 0.966 210 D HN 0.664 nan 8.370 nan 0.000 0.456 211 A N -0.247 122.622 122.820 0.082 0.000 2.374 211 A HA 0.620 4.942 4.320 0.003 0.000 0.317 211 A C -0.713 176.845 177.584 -0.044 0.000 1.094 211 A CA -0.698 51.364 52.037 0.042 0.000 0.765 211 A CB 1.640 20.636 19.000 -0.007 0.000 1.268 211 A HN 0.009 nan 8.150 nan 0.000 0.438 212 V N 0.191 120.066 119.914 -0.064 0.000 2.555 212 V HA 0.758 4.880 4.120 0.003 0.000 0.302 212 V C -0.250 175.752 176.094 -0.154 0.000 1.038 212 V CA -0.821 61.412 62.300 -0.113 0.000 0.887 212 V CB 1.142 32.913 31.823 -0.087 0.000 0.991 212 V HN 0.590 nan 8.190 nan 0.000 0.434 213 V N 4.523 124.300 119.914 -0.228 0.000 2.465 213 V HA 0.346 4.468 4.120 0.003 0.000 0.279 213 V C 0.113 176.191 176.094 -0.028 0.000 1.045 213 V CA -0.225 61.944 62.300 -0.218 0.000 0.938 213 V CB 0.901 32.469 31.823 -0.424 0.000 0.986 213 V HN 1.091 nan 8.190 nan 0.000 0.467 214 H N 6.831 125.826 119.070 -0.125 0.000 2.718 214 H HA 0.396 4.953 4.556 0.003 0.000 0.295 214 H C -2.754 172.617 175.328 0.073 0.000 1.051 214 H CA -2.453 53.582 56.048 -0.020 0.000 1.260 214 H CB 2.178 31.924 29.762 -0.026 0.000 1.403 214 H HN 0.418 nan 8.280 nan 0.000 0.488 215 P HA 0.080 nan 4.420 nan 0.000 0.276 215 P C -0.253 176.843 177.300 -0.340 0.000 1.253 215 P CA 0.180 63.183 63.100 -0.161 0.000 0.766 215 P CB 1.441 33.140 31.700 -0.001 0.000 0.845 216 T N 1.934 116.315 114.554 -0.288 0.000 2.645 216 T HA 0.514 4.866 4.350 0.003 0.000 0.273 216 T C -0.354 174.296 174.700 -0.083 0.000 0.960 216 T CA -0.527 61.449 62.100 -0.207 0.000 1.051 216 T CB 0.680 69.397 68.868 -0.251 0.000 1.366 216 T HN 0.389 nan 8.240 nan 0.000 0.536 217 N N -0.804 117.872 118.700 -0.040 0.000 2.879 217 N HA 0.258 5.000 4.740 0.003 0.000 0.329 217 N C 1.291 176.706 175.510 -0.157 0.000 1.337 217 N CA 0.352 53.368 53.050 -0.056 0.000 0.844 217 N CB -0.660 37.824 38.487 -0.005 0.000 1.236 217 N HN 0.662 nan 8.380 nan 0.000 0.601 218 T N -4.261 110.231 114.554 -0.104 0.000 2.881 218 T HA -0.128 4.224 4.350 0.003 0.000 0.270 218 T C 0.627 175.264 174.700 -0.107 0.000 1.068 218 T CA 1.629 63.657 62.100 -0.121 0.000 1.131 218 T CB -0.396 68.448 68.868 -0.041 0.000 0.871 218 T HN 0.542 nan 8.240 nan 0.000 0.479 219 D N -0.266 120.131 120.400 -0.006 0.000 2.424 219 D HA 0.243 4.885 4.640 0.003 0.000 0.220 219 D C -0.355 176.137 176.300 0.320 0.000 1.150 219 D CA -0.979 53.115 54.000 0.158 0.000 0.831 219 D CB -0.774 40.109 40.800 0.140 0.000 0.981 219 D HN 0.377 nan 8.370 nan 0.000 0.500 220 F N -0.768 119.229 119.950 0.079 0.000 3.090 220 F HA -0.307 4.222 4.527 0.003 0.000 0.282 220 F C -0.070 175.837 175.800 0.178 0.000 0.923 220 F CA -0.071 57.979 58.000 0.083 0.000 0.977 220 F CB -2.654 36.305 39.000 -0.067 0.000 0.954 220 F HN 0.118 nan 8.300 nan 0.000 0.695 221 Y N 1.526 121.950 120.300 0.207 0.000 2.810 221 Y HA 0.145 4.697 4.550 0.003 0.000 0.332 221 Y C 0.944 177.044 175.900 0.333 0.000 1.243 221 Y CA 0.400 58.619 58.100 0.199 0.000 1.537 221 Y CB 0.231 38.768 38.460 0.128 0.000 1.265 221 Y HN 0.254 nan 8.280 nan 0.000 0.572 222 I N 5.203 125.606 120.570 -0.278 0.000 3.936 222 I HA 0.171 4.343 4.170 0.003 0.000 0.330 222 I C 1.638 177.554 176.117 -0.335 0.000 1.509 222 I CA 0.292 61.557 61.300 -0.058 0.000 1.126 222 I CB 0.290 38.325 38.000 0.059 0.000 1.115 222 I HN 0.904 nan 8.210 nan 0.000 0.424 223 G N 0.701 108.842 108.800 -1.099 0.000 3.088 223 G HA2 0.188 4.150 3.960 0.003 0.000 0.212 223 G HA3 0.188 4.150 3.960 0.003 0.000 0.212 223 G C 0.841 175.694 174.900 -0.078 0.000 1.173 223 G CA 0.063 44.813 45.100 -0.583 0.000 0.779 223 G HN 0.401 nan 8.290 nan 0.000 0.540 224 G N -0.453 108.384 108.800 0.061 0.000 2.683 224 G HA2 0.213 4.175 3.960 0.003 0.000 0.260 224 G HA3 0.213 4.175 3.960 0.003 0.000 0.260 224 G C 0.724 175.723 174.900 0.165 0.000 1.238 224 G CA -0.093 45.161 45.100 0.258 0.000 0.934 224 G HN 0.239 nan 8.290 nan 0.000 0.534 225 E N -1.410 118.891 120.200 0.167 0.000 2.038 225 E HA -0.168 4.184 4.350 0.003 0.000 0.195 225 E C 2.622 179.289 176.600 0.112 0.000 1.000 225 E CA 1.432 57.907 56.400 0.123 0.000 0.803 225 E CB -0.078 29.715 29.700 0.154 0.000 0.750 225 E HN 0.224 nan 8.360 nan 0.000 0.448 226 V N 0.173 120.193 119.914 0.178 0.000 2.379 226 V HA -0.142 3.980 4.120 0.003 0.000 0.245 226 V C 2.354 178.483 176.094 0.057 0.000 1.044 226 V CA 1.751 64.145 62.300 0.156 0.000 1.036 226 V CB -0.773 31.194 31.823 0.239 0.000 0.664 226 V HN 0.464 nan 8.190 nan 0.000 0.453 227 G N 0.079 108.968 108.800 0.149 0.000 2.442 227 G HA2 -0.354 3.608 3.960 0.003 0.000 0.219 227 G HA3 -0.354 3.608 3.960 0.003 0.000 0.219 227 G C 1.438 176.279 174.900 -0.098 0.000 1.141 227 G CA 1.253 46.303 45.100 -0.084 0.000 0.763 227 G HN 0.557 nan 8.290 nan 0.000 0.554 228 N N 0.562 119.239 118.700 -0.038 0.000 2.142 228 N HA -0.137 4.605 4.740 0.003 0.000 0.186 228 N C 2.473 177.920 175.510 -0.105 0.000 1.023 228 N CA 2.312 55.330 53.050 -0.053 0.000 0.852 228 N CB -0.437 38.038 38.487 -0.020 0.000 0.998 228 N HN 0.327 nan 8.380 nan 0.000 0.424 229 T N -1.345 113.139 114.554 -0.117 0.000 2.821 229 T HA -0.060 4.292 4.350 0.003 0.000 0.267 229 T C 2.054 176.609 174.700 -0.242 0.000 1.046 229 T CA 0.951 62.964 62.100 -0.144 0.000 1.139 229 T CB -0.593 68.210 68.868 -0.109 0.000 0.871 229 T HN 0.171 nan 8.240 nan 0.000 0.454 230 L N 0.694 121.679 121.223 -0.397 0.000 2.056 230 L HA 0.006 4.348 4.340 0.003 0.000 0.207 230 L C 3.065 179.471 176.870 -0.774 0.000 1.078 230 L CA 1.934 56.313 54.840 -0.768 0.000 0.749 230 L CB -0.571 40.700 42.059 -1.314 0.000 0.901 230 L HN 0.416 nan 8.230 nan 0.000 0.433 231 E N 0.485 120.406 120.200 -0.465 0.000 2.106 231 E HA -0.207 4.145 4.350 0.003 0.000 0.192 231 E C 2.127 178.686 176.600 -0.069 0.000 0.984 231 E CA 0.908 57.263 56.400 -0.074 0.000 0.806 231 E CB 0.209 29.969 29.700 0.100 0.000 0.750 231 E HN 0.366 nan 8.360 nan 0.000 0.458 232 K N 0.325 120.661 120.400 -0.106 0.000 2.057 232 K HA -0.175 4.146 4.320 0.003 0.000 0.207 232 K C 2.191 178.743 176.600 -0.081 0.000 1.049 232 K CA 1.310 57.553 56.287 -0.074 0.000 0.931 232 K CB -0.033 32.421 32.500 -0.076 0.000 0.714 232 K HN -0.111 nan 8.250 nan 0.000 0.440 233 K N 0.380 120.704 120.400 -0.127 0.000 2.044 233 K HA -0.045 4.277 4.320 0.003 0.000 0.204 233 K C 1.811 178.361 176.600 -0.083 0.000 1.049 233 K CA 1.555 57.775 56.287 -0.111 0.000 0.945 233 K CB -0.382 32.030 32.500 -0.147 0.000 0.724 233 K HN 0.159 nan 8.250 nan 0.000 0.440 234 G N -1.038 107.702 108.800 -0.100 0.000 2.838 234 G HA2 0.301 4.262 3.960 0.003 0.000 0.210 234 G HA3 0.301 4.262 3.960 0.003 0.000 0.210 234 G C 0.731 175.684 174.900 0.089 0.000 1.153 234 G CA 0.315 45.419 45.100 0.006 0.000 0.778 234 G HN 0.663 nan 8.290 nan 0.000 0.539 235 G N 0.706 109.544 108.800 0.064 0.000 2.574 235 G HA2 -0.392 3.570 3.960 0.003 0.000 0.282 235 G HA3 -0.392 3.570 3.960 0.003 0.000 0.282 235 G C 0.992 175.957 174.900 0.109 0.000 1.257 235 G CA 0.678 45.818 45.100 0.067 0.000 0.956 235 G HN 0.457 nan 8.290 nan 0.000 0.560 236 K N 0.470 120.907 120.400 0.061 0.000 2.211 236 K HA -0.007 4.315 4.320 0.003 0.000 0.203 236 K C 2.450 179.076 176.600 0.044 0.000 1.050 236 K CA 1.697 58.010 56.287 0.043 0.000 0.945 236 K CB -0.206 32.302 32.500 0.014 0.000 0.732 236 K HN 0.626 nan 8.250 nan 0.000 0.451 237 E N -0.227 120.011 120.200 0.063 0.000 2.097 237 E HA -0.238 4.114 4.350 0.003 0.000 0.196 237 E C 1.687 178.376 176.600 0.149 0.000 1.000 237 E CA 1.584 58.034 56.400 0.084 0.000 0.804 237 E CB -0.205 29.547 29.700 0.086 0.000 0.740 237 E HN 0.309 nan 8.360 nan 0.000 0.454 238 F N 1.050 121.017 119.950 0.028 0.000 2.084 238 F HA -0.186 4.344 4.527 0.004 0.000 0.296 238 F C 2.083 177.887 175.800 0.007 0.000 1.111 238 F CA 1.042 59.051 58.000 0.015 0.000 1.224 238 F CB -0.510 38.477 39.000 -0.022 0.000 0.991 238 F HN -0.210 nan 8.300 nan 0.000 0.471 239 V N 0.898 120.707 119.914 -0.175 0.000 2.287 239 V HA -0.274 3.848 4.120 0.003 0.000 0.248 239 V C 2.507 178.447 176.094 -0.257 0.000 1.053 239 V CA 2.262 64.390 62.300 -0.286 0.000 1.027 239 V CB -0.725 31.059 31.823 -0.065 0.000 0.646 239 V HN 0.324 nan 8.190 nan 0.000 0.447 240 E N 0.192 120.313 120.200 -0.132 0.000 2.106 240 E HA -0.163 4.189 4.350 0.003 0.000 0.192 240 E C 2.367 178.895 176.600 -0.119 0.000 0.984 240 E CA 1.423 57.763 56.400 -0.099 0.000 0.806 240 E CB -0.454 29.220 29.700 -0.043 0.000 0.750 240 E HN 0.583 nan 8.360 nan 0.000 0.458 241 A N 1.025 123.781 122.820 -0.106 0.000 1.933 241 A HA -0.134 4.188 4.320 0.003 0.000 0.218 241 A C 2.592 180.033 177.584 -0.238 0.000 1.175 241 A CA 1.351 53.331 52.037 -0.094 0.000 0.628 241 A CB -0.569 18.402 19.000 -0.049 0.000 0.814 241 A HN 0.131 nan 8.150 nan 0.000 0.444 242 V N 0.145 119.820 119.914 -0.397 0.000 2.358 242 V HA -0.226 3.896 4.120 0.003 0.000 0.246 242 V C 2.539 178.364 176.094 -0.448 0.000 1.047 242 V CA 1.767 63.765 62.300 -0.505 0.000 1.035 242 V CB -0.764 30.705 31.823 -0.591 0.000 0.658 242 V HN 0.568 nan 8.190 nan 0.000 0.452 243 L N -0.235 120.804 121.223 -0.305 0.000 2.042 243 L HA -0.228 4.114 4.340 0.003 0.000 0.210 243 L C 2.572 179.309 176.870 -0.222 0.000 1.076 243 L CA 1.852 56.557 54.840 -0.224 0.000 0.749 243 L CB -0.668 41.306 42.059 -0.141 0.000 0.893 243 L HN 0.396 nan 8.230 nan 0.000 0.432 244 E N -0.073 120.011 120.200 -0.193 0.000 2.072 244 E HA -0.240 4.112 4.350 0.003 0.000 0.191 244 E C 2.084 178.563 176.600 -0.201 0.000 0.985 244 E CA 0.909 57.220 56.400 -0.149 0.000 0.801 244 E CB -0.140 29.506 29.700 -0.089 0.000 0.750 244 E HN 0.237 nan 8.360 nan 0.000 0.452 245 L N 1.482 122.525 121.223 -0.300 0.000 2.046 245 L HA -0.178 4.164 4.340 0.003 0.000 0.208 245 L C 2.310 178.838 176.870 -0.570 0.000 1.077 245 L CA 1.766 56.365 54.840 -0.400 0.000 0.747 245 L CB -0.305 41.461 42.059 -0.489 0.000 0.896 245 L HN -0.059 nan 8.230 nan 0.000 0.432 246 R N -0.424 119.631 120.500 -0.741 0.000 2.105 246 R HA -0.191 4.150 4.340 0.003 0.000 0.239 246 R C 2.295 178.467 176.300 -0.214 0.000 1.135 246 R CA 1.716 57.461 56.100 -0.592 0.000 0.967 246 R CB -0.101 29.980 30.300 -0.365 0.000 0.861 246 R HN 0.412 nan 8.270 nan 0.000 0.442 247 K N 0.105 120.399 120.400 -0.175 0.000 2.057 247 K HA -0.163 4.159 4.320 0.003 0.000 0.206 247 K C 2.142 178.705 176.600 -0.062 0.000 1.050 247 K CA 1.405 57.639 56.287 -0.087 0.000 0.935 247 K CB -0.053 32.401 32.500 -0.078 0.000 0.715 247 K HN 0.088 nan 8.250 nan 0.000 0.439 248 K N 0.731 121.081 120.400 -0.084 0.000 2.186 248 K HA -0.062 4.260 4.320 0.003 0.000 0.202 248 K C 1.797 178.386 176.600 -0.019 0.000 1.052 248 K CA 0.724 56.983 56.287 -0.047 0.000 0.965 248 K CB 0.111 32.577 32.500 -0.056 0.000 0.746 248 K HN 0.089 nan 8.250 nan 0.000 0.457 249 N N 0.077 118.761 118.700 -0.026 0.000 2.333 249 N HA -0.063 4.679 4.740 0.003 0.000 0.178 249 N C 0.633 176.201 175.510 0.096 0.000 1.018 249 N CA 1.074 54.161 53.050 0.062 0.000 0.882 249 N CB 0.314 38.899 38.487 0.163 0.000 0.984 249 N HN 0.299 nan 8.380 nan 0.000 0.434 250 G N 0.794 109.644 108.800 0.084 0.000 2.698 250 G HA2 -0.255 3.707 3.960 0.003 0.000 0.233 250 G HA3 -0.255 3.707 3.960 0.003 0.000 0.233 250 G C -2.629 172.384 174.900 0.189 0.000 1.352 250 G CA -0.584 44.577 45.100 0.103 0.000 0.879 250 G HN 0.257 nan 8.290 nan 0.000 0.567 251 P HA 0.341 nan 4.420 nan 0.000 0.266 251 P C -0.058 177.284 177.300 0.069 0.000 1.195 251 P CA -0.227 62.935 63.100 0.104 0.000 0.768 251 P CB 0.631 32.362 31.700 0.052 0.000 0.838 252 L N 3.843 125.030 121.223 -0.059 0.000 2.288 252 L HA 0.170 4.512 4.340 0.003 0.000 0.283 252 L C 0.826 177.634 176.870 -0.103 0.000 1.072 252 L CA -0.400 54.344 54.840 -0.159 0.000 0.862 252 L CB -0.622 41.094 42.059 -0.571 0.000 1.245 252 L HN 0.330 nan 8.230 nan 0.000 0.432 253 E N 3.961 124.139 120.200 -0.037 0.000 2.425 253 E HA 0.031 4.383 4.350 0.003 0.000 0.258 253 E C -0.445 176.140 176.600 -0.025 0.000 1.151 253 E CA -0.516 55.872 56.400 -0.021 0.000 0.958 253 E CB 0.626 30.327 29.700 0.001 0.000 0.968 253 E HN 0.278 nan 8.360 nan 0.000 0.451 254 V N 1.485 121.393 119.914 -0.009 0.000 2.694 254 V HA 0.145 4.267 4.120 0.003 0.000 0.306 254 V C 1.422 177.523 176.094 0.012 0.000 1.054 254 V CA 1.381 63.684 62.300 0.005 0.000 1.161 254 V CB -0.099 31.737 31.823 0.022 0.000 0.916 254 V HN 0.991 nan 8.190 nan 0.000 0.490 255 A N 3.108 125.937 122.820 0.016 0.000 3.413 255 A HA -0.151 4.170 4.320 0.003 0.000 0.268 255 A C 1.104 178.695 177.584 0.011 0.000 1.128 255 A CA 0.885 52.933 52.037 0.018 0.000 1.062 255 A CB -2.041 16.975 19.000 0.027 0.000 1.121 255 A HN 1.844 nan 8.150 nan 0.000 0.895 256 G N -1.196 107.604 108.800 0.000 0.000 2.527 256 G HA2 0.682 4.644 3.960 0.003 0.000 0.248 256 G HA3 0.682 4.644 3.960 0.003 0.000 0.248 256 G C -0.018 174.887 174.900 0.010 0.000 1.231 256 G CA 0.545 45.648 45.100 0.005 0.000 0.838 256 G HN 2.004 nan 8.290 nan 0.000 0.570 257 A N 0.052 122.894 122.820 0.038 0.000 2.435 257 A HA 0.973 5.295 4.320 0.003 0.000 0.304 257 A C -0.190 177.463 177.584 0.115 0.000 1.064 257 A CA -0.093 51.983 52.037 0.066 0.000 0.727 257 A CB 1.904 20.929 19.000 0.041 0.000 1.284 257 A HN 2.138 nan 8.150 nan 0.000 0.415 258 A N 0.546 123.490 122.820 0.206 0.000 2.572 258 A HA 0.739 5.061 4.320 0.003 0.000 0.295 258 A C -1.132 176.637 177.584 0.308 0.000 1.072 258 A CA -0.455 51.732 52.037 0.250 0.000 0.691 258 A CB 1.261 20.477 19.000 0.361 0.000 1.291 258 A HN 1.523 nan 8.150 nan 0.000 0.404 259 V N 1.144 121.181 119.914 0.206 0.000 2.667 259 V HA 0.825 4.947 4.120 0.003 0.000 0.308 259 V C 0.304 176.530 176.094 0.220 0.000 1.048 259 V CA -0.278 62.145 62.300 0.205 0.000 0.928 259 V CB 1.674 33.525 31.823 0.047 0.000 1.004 259 V HN 1.249 nan 8.190 nan 0.000 0.444 260 S N 1.733 117.602 115.700 0.282 0.000 2.570 260 S HA 0.883 5.355 4.470 0.003 0.000 0.286 260 S C -0.255 174.450 174.600 0.174 0.000 1.099 260 S CA -0.420 57.884 58.200 0.174 0.000 0.913 260 S CB 1.854 65.140 63.200 0.143 0.000 1.085 260 S HN 1.451 nan 8.310 nan 0.000 0.480 261 A N 0.837 123.624 122.820 -0.056 0.000 2.462 261 A HA 0.566 4.888 4.320 0.003 0.000 0.243 261 A C 1.047 178.377 177.584 -0.423 0.000 1.076 261 A CA -0.143 51.676 52.037 -0.362 0.000 0.773 261 A CB -0.574 17.971 19.000 -0.758 0.000 1.010 261 A HN 1.505 nan 8.150 nan 0.000 0.493 262 G N 1.889 110.448 108.800 -0.403 0.000 3.455 262 G HA2 0.282 4.244 3.960 0.003 0.000 0.250 262 G HA3 0.282 4.244 3.960 0.003 0.000 0.250 262 G C 0.136 174.994 174.900 -0.071 0.000 1.071 262 G CA -0.327 44.675 45.100 -0.164 0.000 1.812 262 G HN 0.765 nan 8.290 nan 0.000 0.643 263 H N 0.457 119.519 119.070 -0.015 0.000 3.070 263 H HA 0.210 4.767 4.556 0.002 0.000 0.313 263 H C 1.549 176.896 175.328 0.032 0.000 0.997 263 H CA 0.867 56.910 56.048 -0.009 0.000 1.438 263 H CB 0.851 30.612 29.762 -0.002 0.000 1.455 263 H HN 0.496 nan 8.280 nan 0.000 0.575 264 G N 2.741 111.614 108.800 0.122 0.000 2.176 264 G HA2 -0.234 3.728 3.960 0.003 0.000 0.253 264 G HA3 -0.234 3.728 3.960 0.003 0.000 0.253 264 G C 0.052 174.958 174.900 0.011 0.000 0.979 264 G CA 0.139 45.275 45.100 0.060 0.000 0.641 264 G HN 0.523 nan 8.290 nan 0.000 0.530 265 L N -0.146 121.074 121.223 -0.004 0.000 2.342 265 L HA 0.468 4.810 4.340 0.003 0.000 0.271 265 L C -1.029 175.802 176.870 -0.065 0.000 1.008 265 L CA -2.385 52.422 54.840 -0.055 0.000 0.818 265 L CB 1.894 43.907 42.059 -0.076 0.000 1.296 265 L HN -0.175 nan 8.230 nan 0.000 0.427 266 P HA -0.141 nan 4.420 nan 0.000 0.216 266 P C 0.259 177.508 177.300 -0.085 0.000 1.153 266 P CA 0.773 63.826 63.100 -0.079 0.000 0.858 266 P CB 0.064 31.712 31.700 -0.086 0.000 0.789 267 A N 0.226 122.994 122.820 -0.087 0.000 2.540 267 A HA -0.028 4.294 4.320 0.003 0.000 0.239 267 A C 1.340 178.855 177.584 -0.115 0.000 1.061 267 A CA 0.237 52.228 52.037 -0.077 0.000 0.758 267 A CB 0.006 18.967 19.000 -0.064 0.000 0.991 267 A HN 0.115 nan 8.150 nan 0.000 0.502 268 K N 0.690 121.021 120.400 -0.114 0.000 2.155 268 K HA 0.085 4.407 4.320 0.003 0.000 0.203 268 K C -0.728 175.439 176.600 -0.722 0.000 1.052 268 K CA 1.062 57.156 56.287 -0.322 0.000 0.948 268 K CB 0.020 32.416 32.500 -0.173 0.000 0.728 268 K HN 0.652 nan 8.250 nan 0.000 0.448 269 F N -0.767 119.159 119.950 -0.040 0.000 2.613 269 F HA 0.309 4.838 4.527 0.003 0.000 0.310 269 F C -0.744 175.026 175.800 -0.050 0.000 1.085 269 F CA -1.324 56.649 58.000 -0.044 0.000 0.945 269 F CB 1.675 40.652 39.000 -0.039 0.000 1.298 269 F HN -0.457 nan 8.300 nan 0.000 0.455 270 V N 3.600 123.618 119.914 0.173 0.000 2.384 270 V HA 0.434 4.556 4.120 0.003 0.000 0.287 270 V C -0.241 175.823 176.094 -0.050 0.000 1.020 270 V CA -0.636 61.673 62.300 0.014 0.000 0.850 270 V CB 1.589 33.428 31.823 0.027 0.000 0.987 270 V HN 0.519 nan 8.190 nan 0.000 0.436 271 I N 5.179 125.678 120.570 -0.119 0.000 2.307 271 I HA 0.367 4.539 4.170 0.003 0.000 0.289 271 I C 0.009 176.051 176.117 -0.126 0.000 1.021 271 I CA -0.398 60.860 61.300 -0.071 0.000 1.224 271 I CB 0.518 38.458 38.000 -0.101 0.000 1.376 271 I HN 0.596 nan 8.210 nan 0.000 0.470 272 H N 5.371 124.545 119.070 0.173 0.000 2.548 272 H HA 0.390 4.948 4.556 0.003 0.000 0.331 272 H C -0.280 175.068 175.328 0.033 0.000 1.093 272 H CA -0.490 55.658 56.048 0.166 0.000 1.367 272 H CB 1.763 31.736 29.762 0.352 0.000 1.455 272 H HN 0.689 nan 8.280 nan 0.000 0.519 273 C N 2.234 121.557 119.300 0.037 0.000 2.994 273 C HA 0.460 4.922 4.460 0.003 0.000 0.304 273 C C 0.117 175.070 174.990 -0.063 0.000 1.273 273 C CA -1.134 57.881 59.018 -0.005 0.000 1.537 273 C CB 1.282 29.034 27.740 0.021 0.000 2.001 273 C HN 0.802 nan 8.230 nan 0.000 0.471 274 N N 1.481 120.144 118.700 -0.061 0.000 2.707 274 N HA 0.297 5.039 4.740 0.003 0.000 0.235 274 N C -0.323 175.181 175.510 -0.010 0.000 1.028 274 N CA 0.299 53.312 53.050 -0.063 0.000 0.906 274 N CB 1.274 39.702 38.487 -0.099 0.000 1.131 274 N HN 0.943 nan 8.380 nan 0.000 0.509 275 S N 3.911 119.616 115.700 0.009 0.000 2.568 275 S HA 0.274 4.746 4.470 0.003 0.000 0.282 275 S C -2.089 172.567 174.600 0.092 0.000 1.338 275 S CA -0.813 57.409 58.200 0.036 0.000 1.045 275 S CB 0.286 63.497 63.200 0.018 0.000 0.873 275 S HN 0.475 nan 8.310 nan 0.000 0.516 276 P HA 0.130 nan 4.420 nan 0.000 0.272 276 P C -0.747 176.755 177.300 0.337 0.000 1.254 276 P CA -0.406 62.822 63.100 0.212 0.000 0.795 276 P CB 0.291 32.149 31.700 0.263 0.000 1.022 277 V N 0.635 120.698 119.914 0.247 0.000 2.612 277 V HA 0.168 4.290 4.120 0.003 0.000 0.301 277 V C 0.508 176.693 176.094 0.152 0.000 1.046 277 V CA -0.874 61.574 62.300 0.247 0.000 0.946 277 V CB 1.203 33.102 31.823 0.127 0.000 1.003 277 V HN 0.634 nan 8.190 nan 0.000 0.459 278 W N 4.050 125.202 121.300 -0.247 0.000 2.343 278 W HA 0.296 4.958 4.660 0.003 0.000 0.337 278 W C 1.112 177.463 176.519 -0.280 0.000 1.320 278 W CA 1.218 58.213 57.345 -0.585 0.000 1.290 278 W CB 0.558 29.691 29.460 -0.545 0.000 1.206 278 W HN 0.977 nan 8.180 nan 0.000 0.565 279 G N 3.054 111.341 108.800 -0.856 0.000 2.217 279 G HA2 -0.212 3.750 3.960 0.003 0.000 0.246 279 G HA3 -0.212 3.750 3.960 0.003 0.000 0.246 279 G C 0.114 174.812 174.900 -0.337 0.000 0.990 279 G CA 0.061 44.783 45.100 -0.630 0.000 0.627 279 G HN 1.098 nan 8.290 nan 0.000 0.522 280 A N 0.362 123.044 122.820 -0.230 0.000 2.386 280 A HA 0.507 4.829 4.320 0.003 0.000 0.248 280 A C 0.399 177.900 177.584 -0.138 0.000 1.082 280 A CA 0.193 52.155 52.037 -0.125 0.000 0.789 280 A CB 0.227 19.201 19.000 -0.043 0.000 1.025 280 A HN 0.280 nan 8.150 nan 0.000 0.490 281 D N 1.066 121.409 120.400 -0.095 0.000 2.533 281 D HA 0.067 4.709 4.640 0.003 0.000 0.236 281 D C 0.305 176.571 176.300 -0.057 0.000 1.137 281 D CA 1.054 55.005 54.000 -0.083 0.000 0.867 281 D CB 0.253 41.021 40.800 -0.053 0.000 1.170 281 D HN 0.575 nan 8.370 nan 0.000 0.474 282 K N 0.522 120.885 120.400 -0.062 0.000 3.088 282 K HA -0.262 4.060 4.320 0.003 0.000 0.273 282 K C 1.454 178.070 176.600 0.026 0.000 1.111 282 K CA 0.714 56.990 56.287 -0.018 0.000 0.803 282 K CB -2.365 30.135 32.500 -0.000 0.000 1.226 282 K HN 0.677 nan 8.250 nan 0.000 0.485 283 C N -1.230 118.071 119.300 0.002 0.000 2.411 283 C HA -0.120 4.342 4.460 0.003 0.000 0.279 283 C C 2.086 177.283 174.990 0.344 0.000 1.288 283 C CA 1.045 60.148 59.018 0.142 0.000 1.764 283 C CB -0.390 27.356 27.740 0.010 0.000 1.974 283 C HN 0.510 nan 8.230 nan 0.000 0.498 284 E N 1.089 121.443 120.200 0.257 0.000 2.072 284 E HA -0.152 4.200 4.350 0.003 0.000 0.190 284 E C 2.271 178.988 176.600 0.195 0.000 0.982 284 E CA 1.402 58.012 56.400 0.350 0.000 0.803 284 E CB -0.278 29.582 29.700 0.267 0.000 0.755 284 E HN 0.741 nan 8.360 nan 0.000 0.453 285 E N 0.831 121.102 120.200 0.118 0.000 2.077 285 E HA -0.163 4.189 4.350 0.003 0.000 0.193 285 E C 2.189 178.833 176.600 0.073 0.000 0.989 285 E CA 0.739 57.184 56.400 0.075 0.000 0.800 285 E CB -0.067 29.662 29.700 0.047 0.000 0.746 285 E HN 0.224 nan 8.360 nan 0.000 0.452 286 L N 0.539 121.820 121.223 0.096 0.000 2.201 286 L HA -0.154 4.188 4.340 0.003 0.000 0.212 286 L C 2.421 179.334 176.870 0.071 0.000 1.105 286 L CA 0.206 55.096 54.840 0.084 0.000 0.775 286 L CB -0.174 41.944 42.059 0.099 0.000 0.913 286 L HN 0.177 nan 8.230 nan 0.000 0.440 287 L N -0.239 121.036 121.223 0.087 0.000 2.109 287 L HA -0.139 4.203 4.340 0.003 0.000 0.207 287 L C 2.354 179.196 176.870 -0.047 0.000 1.086 287 L CA 1.661 56.473 54.840 -0.047 0.000 0.760 287 L CB -0.405 41.495 42.059 -0.264 0.000 0.910 287 L HN 0.192 nan 8.230 nan 0.000 0.437 288 E N -0.319 119.876 120.200 -0.009 0.000 2.051 288 E HA -0.252 4.099 4.350 0.003 0.000 0.192 288 E C 2.091 178.686 176.600 -0.009 0.000 0.991 288 E CA 1.454 57.843 56.400 -0.017 0.000 0.799 288 E CB -0.155 29.549 29.700 0.006 0.000 0.748 288 E HN 0.497 nan 8.360 nan 0.000 0.449 289 K N 0.270 120.677 120.400 0.012 0.000 2.074 289 K HA -0.150 4.172 4.320 0.003 0.000 0.209 289 K C 2.317 178.923 176.600 0.010 0.000 1.048 289 K CA 1.702 57.999 56.287 0.017 0.000 0.926 289 K CB -0.305 32.211 32.500 0.026 0.000 0.713 289 K HN 0.091 nan 8.250 nan 0.000 0.444 290 T N 1.114 115.673 114.554 0.008 0.000 2.684 290 T HA -0.125 4.227 4.350 0.003 0.000 0.267 290 T C 2.057 176.773 174.700 0.027 0.000 1.036 290 T CA 1.388 63.497 62.100 0.015 0.000 1.148 290 T CB -0.214 68.659 68.868 0.009 0.000 0.863 290 T HN -0.031 nan 8.240 nan 0.000 0.436 291 V N 1.337 121.254 119.914 0.005 0.000 2.307 291 V HA -0.137 3.985 4.120 0.003 0.000 0.245 291 V C 2.459 178.521 176.094 -0.054 0.000 1.045 291 V CA 1.519 63.824 62.300 0.010 0.000 1.024 291 V CB -0.448 31.309 31.823 -0.110 0.000 0.651 291 V HN 0.460 nan 8.190 nan 0.000 0.449 292 K N 0.134 120.488 120.400 -0.078 0.000 2.097 292 K HA -0.169 4.153 4.320 0.003 0.000 0.206 292 K C 2.023 178.564 176.600 -0.097 0.000 1.049 292 K CA 1.495 57.715 56.287 -0.112 0.000 0.933 292 K CB -0.298 32.215 32.500 0.021 0.000 0.717 292 K HN 0.417 nan 8.250 nan 0.000 0.442 293 N N 0.925 119.606 118.700 -0.032 0.000 2.120 293 N HA -0.129 4.613 4.740 0.003 0.000 0.188 293 N C 1.877 177.364 175.510 -0.037 0.000 1.024 293 N CA 1.006 54.047 53.050 -0.014 0.000 0.852 293 N CB -0.661 37.833 38.487 0.010 0.000 1.003 293 N HN 0.183 nan 8.380 nan 0.000 0.424 294 C N 0.856 120.139 119.300 -0.027 0.000 2.413 294 C HA -0.027 4.435 4.460 0.003 0.000 0.276 294 C C 2.818 177.736 174.990 -0.120 0.000 1.236 294 C CA 0.324 59.317 59.018 -0.043 0.000 1.735 294 C CB -1.241 26.526 27.740 0.044 0.000 2.031 294 C HN 0.415 nan 8.230 nan 0.000 0.474 295 L N 0.932 122.017 121.223 -0.230 0.000 2.056 295 L HA -0.131 4.211 4.340 0.003 0.000 0.207 295 L C 2.881 179.553 176.870 -0.331 0.000 1.078 295 L CA 1.542 56.102 54.840 -0.465 0.000 0.749 295 L CB -0.776 40.527 42.059 -1.260 0.000 0.901 295 L HN 0.336 nan 8.230 nan 0.000 0.433 296 A N -0.113 122.573 122.820 -0.223 0.000 1.972 296 A HA -0.154 4.168 4.320 0.003 0.000 0.219 296 A C 2.245 179.832 177.584 0.004 0.000 1.169 296 A CA 1.368 53.419 52.037 0.023 0.000 0.635 296 A CB -0.543 18.499 19.000 0.070 0.000 0.810 296 A HN 0.371 nan 8.150 nan 0.000 0.446 297 L N -1.176 120.021 121.223 -0.043 0.000 2.131 297 L HA -0.091 4.250 4.340 0.003 0.000 0.206 297 L C 3.063 179.876 176.870 -0.095 0.000 1.087 297 L CA 0.791 55.596 54.840 -0.058 0.000 0.767 297 L CB -0.421 41.605 42.059 -0.055 0.000 0.917 297 L HN 0.427 nan 8.230 nan 0.000 0.441 298 A N -0.335 122.432 122.820 -0.090 0.000 1.902 298 A HA -0.245 4.077 4.320 0.003 0.000 0.217 298 A C 1.970 179.536 177.584 -0.031 0.000 1.181 298 A CA 1.961 53.951 52.037 -0.079 0.000 0.623 298 A CB -0.479 18.490 19.000 -0.052 0.000 0.818 298 A HN 0.326 nan 8.150 nan 0.000 0.443 299 D N -0.097 120.320 120.400 0.028 0.000 2.219 299 D HA -0.098 4.544 4.640 0.003 0.000 0.205 299 D C 1.139 177.457 176.300 0.029 0.000 0.970 299 D CA 0.984 55.032 54.000 0.079 0.000 0.851 299 D CB -0.279 40.634 40.800 0.188 0.000 0.943 299 D HN 0.361 nan 8.370 nan 0.000 0.488 300 D N 0.575 120.973 120.400 -0.003 0.000 2.149 300 D HA -0.119 4.523 4.640 0.003 0.000 0.198 300 D C 1.489 177.749 176.300 -0.068 0.000 0.990 300 D CA 0.928 54.910 54.000 -0.029 0.000 0.839 300 D CB -0.032 40.743 40.800 -0.041 0.000 0.948 300 D HN 0.198 nan 8.370 nan 0.000 0.460 301 K N 0.228 120.552 120.400 -0.127 0.000 2.417 301 K HA 0.083 4.405 4.320 0.003 0.000 0.196 301 K C -0.040 176.509 176.600 -0.084 0.000 1.023 301 K CA -0.066 56.109 56.287 -0.187 0.000 1.122 301 K CB 0.320 32.537 32.500 -0.472 0.000 0.850 301 K HN -0.013 nan 8.250 nan 0.000 0.521 302 K N 0.933 121.317 120.400 -0.027 0.000 3.035 302 K HA -0.203 4.119 4.320 0.003 0.000 0.262 302 K C -0.495 176.121 176.600 0.028 0.000 1.024 302 K CA 0.374 56.670 56.287 0.015 0.000 0.748 302 K CB -1.867 30.645 32.500 0.019 0.000 1.247 302 K HN 0.238 nan 8.250 nan 0.000 0.482 303 L N 1.115 122.350 121.223 0.020 0.000 2.436 303 L HA 0.095 4.437 4.340 0.003 0.000 0.265 303 L C 1.880 178.788 176.870 0.062 0.000 1.168 303 L CA -0.243 54.626 54.840 0.048 0.000 0.815 303 L CB 0.400 42.480 42.059 0.035 0.000 1.109 303 L HN 0.171 nan 8.230 nan 0.000 0.462 304 K N 0.020 120.458 120.400 0.063 0.000 2.323 304 K HA 0.121 4.443 4.320 0.003 0.000 0.197 304 K C 0.330 176.957 176.600 0.044 0.000 1.043 304 K CA 0.301 56.618 56.287 0.049 0.000 0.997 304 K CB 0.456 32.978 32.500 0.037 0.000 0.807 304 K HN 0.611 nan 8.250 nan 0.000 0.497 305 S N 0.191 115.929 115.700 0.063 0.000 2.579 305 S HA 0.702 5.174 4.470 0.003 0.000 0.272 305 S C -0.934 173.712 174.600 0.077 0.000 1.141 305 S CA -0.972 57.267 58.200 0.065 0.000 0.843 305 S CB 1.947 65.227 63.200 0.132 0.000 1.122 305 S HN 0.260 nan 8.310 nan 0.000 0.468 306 I N 0.679 121.290 120.570 0.068 0.000 2.644 306 I HA 0.723 4.895 4.170 0.003 0.000 0.291 306 I C -1.310 174.830 176.117 0.039 0.000 1.180 306 I CA -0.851 60.443 61.300 -0.009 0.000 1.040 306 I CB 1.807 39.749 38.000 -0.096 0.000 1.255 306 I HN 1.083 nan 8.210 nan 0.000 0.422 307 A N 6.994 129.800 122.820 -0.024 0.000 2.287 307 A HA 0.751 5.073 4.320 0.003 0.000 0.317 307 A C -1.497 175.983 177.584 -0.173 0.000 1.220 307 A CA -0.260 51.793 52.037 0.027 0.000 0.835 307 A CB 0.361 19.387 19.000 0.044 0.000 1.180 307 A HN 0.556 nan 8.150 nan 0.000 0.500 308 F N 4.060 123.956 119.950 -0.090 0.000 2.450 308 F HA 0.547 5.076 4.527 0.003 0.000 0.332 308 F C -1.678 174.107 175.800 -0.026 0.000 1.093 308 F CA -1.915 56.059 58.000 -0.043 0.000 1.003 308 F CB 1.994 40.991 39.000 -0.005 0.000 1.151 308 F HN 0.409 nan 8.300 nan 0.000 0.474 309 P HA 0.086 nan 4.420 nan 0.000 0.302 309 P C -0.653 176.675 177.300 0.047 0.000 1.307 309 P CA -0.554 62.571 63.100 0.043 0.000 0.754 309 P CB 0.804 32.551 31.700 0.079 0.000 1.298 310 S N -0.680 114.973 115.700 -0.079 0.000 2.505 310 S HA 0.326 4.798 4.470 0.003 0.000 0.276 310 S C 0.044 174.676 174.600 0.054 0.000 1.274 310 S CA -0.398 57.785 58.200 -0.028 0.000 1.053 310 S CB -1.338 61.814 63.200 -0.081 0.000 0.919 310 S HN 0.164 nan 8.310 nan 0.000 0.490 311 I N 3.904 124.518 120.570 0.073 0.000 2.562 311 I HA 0.531 4.703 4.170 0.003 0.000 0.301 311 I C 1.308 177.384 176.117 -0.070 0.000 1.003 311 I CA -0.028 61.293 61.300 0.034 0.000 1.127 311 I CB 1.733 39.772 38.000 0.065 0.000 1.304 311 I HN 0.886 nan 8.210 nan 0.000 0.446 312 G N 3.657 112.404 108.800 -0.087 0.000 2.900 312 G HA2 -0.315 3.647 3.960 0.003 0.000 0.223 312 G HA3 -0.315 3.647 3.960 0.003 0.000 0.223 312 G C 0.367 175.331 174.900 0.108 0.000 1.293 312 G CA 0.306 45.283 45.100 -0.205 0.000 0.792 312 G HN 0.825 nan 8.290 nan 0.000 0.527 313 S N 0.900 116.630 115.700 0.050 0.000 2.617 313 S HA 0.695 5.167 4.470 0.003 0.000 0.269 313 S C 1.417 176.064 174.600 0.079 0.000 1.292 313 S CA 1.095 59.344 58.200 0.081 0.000 1.010 313 S CB 1.629 64.843 63.200 0.024 0.000 0.944 313 S HN 2.642 nan 8.310 nan 0.000 0.536 314 G N 2.591 111.431 108.800 0.065 0.000 2.650 314 G HA2 -0.336 3.626 3.960 0.003 0.000 0.264 314 G HA3 -0.336 3.626 3.960 0.003 0.000 0.264 314 G C 0.765 175.718 174.900 0.087 0.000 1.263 314 G CA 0.358 45.501 45.100 0.071 0.000 0.960 314 G HN 0.910 nan 8.290 nan 0.000 0.548 315 R N 0.905 121.464 120.500 0.098 0.000 2.096 315 R HA -0.104 4.238 4.340 0.003 0.000 0.240 315 R C 2.135 178.506 176.300 0.117 0.000 1.139 315 R CA 2.341 58.500 56.100 0.099 0.000 0.952 315 R CB -0.504 29.857 30.300 0.102 0.000 0.854 315 R HN 0.491 nan 8.270 nan 0.000 0.436 316 N N -0.894 117.899 118.700 0.155 0.000 2.461 316 N HA 0.090 4.832 4.740 0.003 0.000 0.188 316 N C 0.583 176.273 175.510 0.300 0.000 1.134 316 N CA 0.965 54.150 53.050 0.225 0.000 0.878 316 N CB 0.957 39.599 38.487 0.258 0.000 0.972 316 N HN 0.547 nan 8.380 nan 0.000 0.456 317 G N -0.565 108.356 108.800 0.203 0.000 2.179 317 G HA2 -0.296 3.666 3.960 0.003 0.000 0.260 317 G HA3 -0.296 3.666 3.960 0.003 0.000 0.260 317 G C 0.024 174.875 174.900 -0.081 0.000 0.977 317 G CA -0.355 44.815 45.100 0.116 0.000 0.641 317 G HN 0.247 nan 8.290 nan 0.000 0.533 318 F N 2.222 122.065 119.950 -0.178 0.000 2.572 318 F HA 0.402 4.931 4.527 0.003 0.000 0.370 318 F C -1.202 174.221 175.800 -0.627 0.000 1.103 318 F CA -1.460 56.196 58.000 -0.573 0.000 1.286 318 F CB 0.320 39.160 39.000 -0.266 0.000 1.105 318 F HN -0.099 nan 8.300 nan 0.000 0.583 319 P HA -0.005 nan 4.420 nan 0.000 0.266 319 P C 0.300 177.468 177.300 -0.219 0.000 1.195 319 P CA 0.095 62.934 63.100 -0.436 0.000 0.768 319 P CB 0.588 31.995 31.700 -0.488 0.000 0.838 320 K N 1.758 122.075 120.400 -0.138 0.000 2.063 320 K HA -0.235 4.087 4.320 0.003 0.000 0.208 320 K C 1.894 178.418 176.600 -0.126 0.000 1.048 320 K CA 1.339 57.573 56.287 -0.087 0.000 0.928 320 K CB -0.163 32.307 32.500 -0.050 0.000 0.713 320 K HN 0.515 nan 8.250 nan 0.000 0.442 321 Q N 0.686 120.405 119.800 -0.135 0.000 2.119 321 Q HA -0.119 4.223 4.340 0.003 0.000 0.201 321 Q C 1.774 177.683 176.000 -0.152 0.000 0.972 321 Q CA 1.786 57.498 55.803 -0.153 0.000 0.847 321 Q CB -0.108 28.562 28.738 -0.113 0.000 0.903 321 Q HN 0.272 nan 8.270 nan 0.000 0.433 322 T N 1.254 115.737 114.554 -0.119 0.000 2.674 322 T HA -0.111 4.241 4.350 0.003 0.000 0.265 322 T C 1.858 176.545 174.700 -0.022 0.000 1.039 322 T CA 1.802 63.878 62.100 -0.041 0.000 1.150 322 T CB -0.513 68.313 68.868 -0.070 0.000 0.864 322 T HN 0.462 nan 8.240 nan 0.000 0.427 323 A N 1.692 124.481 122.820 -0.051 0.000 1.873 323 A HA 0.024 4.346 4.320 0.003 0.000 0.218 323 A C 2.678 180.105 177.584 -0.262 0.000 1.193 323 A CA 2.212 54.136 52.037 -0.188 0.000 0.629 323 A CB -1.313 17.573 19.000 -0.190 0.000 0.826 323 A HN 0.530 nan 8.150 nan 0.000 0.447 324 A N -1.012 121.590 122.820 -0.364 0.000 1.902 324 A HA -0.233 4.089 4.320 0.003 0.000 0.217 324 A C 2.239 179.512 177.584 -0.518 0.000 1.181 324 A CA 1.958 53.553 52.037 -0.736 0.000 0.623 324 A CB -0.586 17.778 19.000 -1.060 0.000 0.818 324 A HN 0.634 nan 8.150 nan 0.000 0.443 325 Q N 0.139 119.747 119.800 -0.320 0.000 2.020 325 Q HA -0.164 4.178 4.340 0.003 0.000 0.202 325 Q C 2.081 177.986 176.000 -0.159 0.000 0.982 325 Q CA 1.975 57.652 55.803 -0.210 0.000 0.838 325 Q CB -0.388 28.274 28.738 -0.126 0.000 0.899 325 Q HN 0.667 nan 8.270 nan 0.000 0.423 326 L N 0.227 121.377 121.223 -0.122 0.000 2.046 326 L HA -0.183 4.159 4.340 0.003 0.000 0.208 326 L C 2.661 179.458 176.870 -0.121 0.000 1.077 326 L CA 0.957 55.749 54.840 -0.080 0.000 0.747 326 L CB -0.387 41.655 42.059 -0.028 0.000 0.896 326 L HN 0.200 nan 8.230 nan 0.000 0.432 327 I N -0.799 119.661 120.570 -0.183 0.000 2.252 327 I HA -0.270 3.902 4.170 0.003 0.000 0.245 327 I C 2.306 178.330 176.117 -0.155 0.000 1.102 327 I CA 0.903 62.093 61.300 -0.182 0.000 1.385 327 I CB -0.173 37.718 38.000 -0.181 0.000 1.064 327 I HN 0.202 nan 8.210 nan 0.000 0.414 328 L N 0.838 121.943 121.223 -0.196 0.000 2.156 328 L HA -0.173 4.169 4.340 0.003 0.000 0.208 328 L C 2.488 179.325 176.870 -0.057 0.000 1.095 328 L CA 1.592 56.354 54.840 -0.131 0.000 0.770 328 L CB -1.053 40.864 42.059 -0.237 0.000 0.914 328 L HN 0.346 nan 8.230 nan 0.000 0.439 329 K N 0.440 120.797 120.400 -0.072 0.000 2.057 329 K HA -0.148 4.174 4.320 0.003 0.000 0.206 329 K C 2.094 178.686 176.600 -0.013 0.000 1.050 329 K CA 1.380 57.648 56.287 -0.031 0.000 0.935 329 K CB 0.127 32.606 32.500 -0.034 0.000 0.715 329 K HN 0.181 nan 8.250 nan 0.000 0.439 330 A N 1.435 124.233 122.820 -0.036 0.000 1.902 330 A HA -0.133 4.189 4.320 0.003 0.000 0.217 330 A C 2.093 179.661 177.584 -0.027 0.000 1.181 330 A CA 1.474 53.493 52.037 -0.031 0.000 0.623 330 A CB -0.522 18.441 19.000 -0.061 0.000 0.818 330 A HN 0.361 nan 8.150 nan 0.000 0.443 331 I N -0.719 119.826 120.570 -0.041 0.000 2.202 331 I HA -0.206 3.965 4.170 0.003 0.000 0.242 331 I C 2.889 179.053 176.117 0.078 0.000 1.091 331 I CA 1.473 62.751 61.300 -0.037 0.000 1.368 331 I CB -0.257 37.787 38.000 0.074 0.000 1.058 331 I HN 0.453 nan 8.210 nan 0.000 0.410 332 S N -0.067 115.715 115.700 0.138 0.000 2.348 332 S HA -0.254 4.218 4.470 0.003 0.000 0.221 332 S C 2.324 177.008 174.600 0.139 0.000 1.033 332 S CA 2.100 60.412 58.200 0.186 0.000 1.010 332 S CB -0.475 62.791 63.200 0.110 0.000 0.891 332 S HN 0.431 nan 8.310 nan 0.000 0.442 333 S N -0.535 115.210 115.700 0.075 0.000 2.380 333 S HA -0.216 4.256 4.470 0.003 0.000 0.229 333 S C 1.689 176.312 174.600 0.039 0.000 1.043 333 S CA 1.835 60.064 58.200 0.049 0.000 1.038 333 S CB -0.918 62.302 63.200 0.035 0.000 0.872 333 S HN 0.761 nan 8.310 nan 0.000 0.456 334 Y N 0.779 121.008 120.300 -0.119 0.000 2.114 334 Y HA -0.110 4.441 4.550 0.002 0.000 0.284 334 Y C 1.771 177.574 175.900 -0.162 0.000 1.143 334 Y CA 2.052 60.025 58.100 -0.212 0.000 1.135 334 Y CB -0.716 37.483 38.460 -0.435 0.000 0.980 334 Y HN 0.337 nan 8.280 nan 0.000 0.499 335 F N -0.916 119.076 119.950 0.070 0.000 2.163 335 F HA -0.155 4.374 4.527 0.003 0.000 0.297 335 F C 2.470 178.218 175.800 -0.086 0.000 1.094 335 F CA 1.230 59.213 58.000 -0.029 0.000 1.290 335 F CB -1.245 37.809 39.000 0.090 0.000 1.017 335 F HN -0.124 nan 8.300 nan 0.000 0.483 336 V N -0.873 119.121 119.914 0.133 0.000 2.324 336 V HA -0.329 3.793 4.120 0.003 0.000 0.250 336 V C 2.198 178.281 176.094 -0.019 0.000 1.060 336 V CA 2.324 64.654 62.300 0.050 0.000 1.042 336 V CB -0.937 30.912 31.823 0.043 0.000 0.650 336 V HN 0.281 nan 8.190 nan 0.000 0.450 337 S N -1.316 114.334 115.700 -0.084 0.000 2.562 337 S HA 0.010 4.482 4.470 0.003 0.000 0.221 337 S C 0.889 175.369 174.600 -0.201 0.000 0.975 337 S CA 0.604 58.729 58.200 -0.126 0.000 0.918 337 S CB 0.058 63.181 63.200 -0.130 0.000 0.772 337 S HN 0.684 nan 8.310 nan 0.000 0.531 338 T N 1.563 115.963 114.554 -0.258 0.000 3.410 338 T HA 0.292 4.644 4.350 0.003 0.000 0.328 338 T C 0.652 175.304 174.700 -0.081 0.000 1.567 338 T CA -0.299 61.634 62.100 -0.278 0.000 1.626 338 T CB 0.672 69.114 68.868 -0.711 0.000 0.939 338 T HN 0.024 nan 8.240 nan 0.000 0.656 339 M N 1.324 120.899 119.600 -0.041 0.000 2.144 339 M HA -0.119 4.363 4.480 0.003 0.000 0.260 339 M C 2.136 178.444 176.300 0.013 0.000 1.067 339 M CA 1.812 57.111 55.300 -0.002 0.000 1.095 339 M CB -0.274 32.321 32.600 -0.009 0.000 1.365 339 M HN 0.367 nan 8.290 nan 0.000 0.406 340 S N -0.550 115.151 115.700 0.001 0.000 2.507 340 S HA -0.019 4.453 4.470 0.003 0.000 0.235 340 S C 0.978 175.611 174.600 0.054 0.000 0.988 340 S CA 0.423 58.633 58.200 0.018 0.000 0.944 340 S CB -0.632 62.572 63.200 0.006 0.000 0.762 340 S HN 0.597 nan 8.310 nan 0.000 0.526 341 S N 1.984 117.740 115.700 0.093 0.000 2.558 341 S HA 0.067 4.539 4.470 0.003 0.000 0.288 341 S C 1.212 175.910 174.600 0.163 0.000 1.318 341 S CA 0.080 58.403 58.200 0.206 0.000 1.056 341 S CB 0.517 63.992 63.200 0.458 0.000 0.853 341 S HN 0.460 nan 8.310 nan 0.000 0.505 342 S N 4.049 119.845 115.700 0.160 0.000 2.540 342 S HA 0.275 4.747 4.470 0.003 0.000 0.218 342 S C 0.361 175.021 174.600 0.099 0.000 0.977 342 S CA -0.432 57.826 58.200 0.097 0.000 0.918 342 S CB -0.397 62.845 63.200 0.070 0.000 0.806 342 S HN 0.678 nan 8.310 nan 0.000 0.496 343 I N 2.799 123.486 120.570 0.194 0.000 2.505 343 I HA 0.187 4.359 4.170 0.003 0.000 0.287 343 I C 1.077 177.207 176.117 0.021 0.000 1.104 343 I CA -0.324 61.086 61.300 0.184 0.000 1.387 343 I CB 0.743 38.987 38.000 0.406 0.000 1.404 343 I HN 0.039 nan 8.210 nan 0.000 0.528 344 K N 3.548 123.926 120.400 -0.036 0.000 2.370 344 K HA 0.219 4.541 4.320 0.003 0.000 0.194 344 K C 0.186 176.694 176.600 -0.152 0.000 1.070 344 K CA 0.514 56.727 56.287 -0.124 0.000 0.998 344 K CB 0.569 33.022 32.500 -0.079 0.000 0.911 344 K HN 0.490 nan 8.250 nan 0.000 0.533 345 T N 1.239 115.712 114.554 -0.134 0.000 2.848 345 T HA 0.434 4.786 4.350 0.003 0.000 0.285 345 T C -0.738 173.811 174.700 -0.251 0.000 0.995 345 T CA -0.562 61.382 62.100 -0.261 0.000 0.970 345 T CB 2.618 71.245 68.868 -0.402 0.000 0.976 345 T HN -0.315 nan 8.240 nan 0.000 0.441 346 V N 4.024 123.779 119.914 -0.264 0.000 2.378 346 V HA 0.406 4.528 4.120 0.003 0.000 0.288 346 V C -1.053 174.754 176.094 -0.478 0.000 1.016 346 V CA -0.986 61.173 62.300 -0.235 0.000 0.840 346 V CB 0.484 32.266 31.823 -0.069 0.000 0.994 346 V HN 0.823 nan 8.190 nan 0.000 0.431 347 Y N 4.117 124.282 120.300 -0.225 0.000 2.310 347 Y HA 0.609 5.161 4.550 0.003 0.000 0.326 347 Y C -0.193 175.395 175.900 -0.519 0.000 1.151 347 Y CA -0.448 57.522 58.100 -0.217 0.000 1.195 347 Y CB 1.150 39.602 38.460 -0.013 0.000 1.210 347 Y HN 0.515 nan 8.280 nan 0.000 0.483 348 F N 1.567 121.622 119.950 0.176 0.000 2.427 348 F HA 0.472 5.001 4.527 0.003 0.000 0.348 348 F C -0.696 175.039 175.800 -0.110 0.000 1.125 348 F CA -1.171 56.805 58.000 -0.040 0.000 0.989 348 F CB 1.100 39.932 39.000 -0.279 0.000 1.165 348 F HN 0.049 nan 8.300 nan 0.000 0.442 349 V N 5.772 125.679 119.914 -0.011 0.000 2.318 349 V HA 0.438 4.560 4.120 0.003 0.000 0.271 349 V C -0.131 175.704 176.094 -0.431 0.000 1.030 349 V CA -0.490 61.747 62.300 -0.105 0.000 0.844 349 V CB 0.711 32.535 31.823 0.001 0.000 1.015 349 V HN 0.583 nan 8.190 nan 0.000 0.460 350 L N 4.049 124.999 121.223 -0.454 0.000 2.370 350 L HA 0.610 4.952 4.340 0.003 0.000 0.266 350 L C 0.054 176.649 176.870 -0.460 0.000 1.002 350 L CA -0.393 54.054 54.840 -0.655 0.000 0.818 350 L CB 2.147 43.975 42.059 -0.385 0.000 1.325 350 L HN 0.429 nan 8.230 nan 0.000 0.418 351 F N -1.275 118.658 119.950 -0.029 0.000 2.557 351 F HA 0.109 4.638 4.527 0.003 0.000 0.278 351 F C 1.035 176.827 175.800 -0.015 0.000 1.051 351 F CA -0.689 57.298 58.000 -0.021 0.000 1.357 351 F CB -0.038 38.954 39.000 -0.012 0.000 1.104 351 F HN 0.425 nan 8.300 nan 0.000 0.654 352 D N 0.167 120.629 120.400 0.104 0.000 2.225 352 D HA 0.104 4.746 4.640 0.003 0.000 0.249 352 D C 0.763 177.081 176.300 0.030 0.000 1.052 352 D CA 0.021 54.067 54.000 0.076 0.000 0.909 352 D CB 2.067 42.910 40.800 0.073 0.000 1.186 352 D HN -0.074 nan 8.370 nan 0.000 0.431 353 S N 1.469 117.188 115.700 0.031 0.000 2.359 353 S HA -0.233 4.239 4.470 0.003 0.000 0.224 353 S C 1.573 176.181 174.600 0.013 0.000 1.035 353 S CA 1.421 59.632 58.200 0.018 0.000 1.018 353 S CB -0.259 62.952 63.200 0.017 0.000 0.876 353 S HN 0.746 nan 8.310 nan 0.000 0.448 354 E N 0.908 121.117 120.200 0.014 0.000 2.051 354 E HA -0.131 4.221 4.350 0.003 0.000 0.192 354 E C 2.069 178.679 176.600 0.017 0.000 0.991 354 E CA 1.312 57.718 56.400 0.010 0.000 0.799 354 E CB -0.128 29.576 29.700 0.007 0.000 0.748 354 E HN 0.368 nan 8.360 nan 0.000 0.449 355 S N 0.532 116.246 115.700 0.023 0.000 2.370 355 S HA -0.164 4.308 4.470 0.003 0.000 0.226 355 S C 1.960 176.610 174.600 0.084 0.000 1.033 355 S CA 1.239 59.472 58.200 0.055 0.000 1.011 355 S CB -0.253 62.949 63.200 0.003 0.000 0.852 355 S HN 0.293 nan 8.310 nan 0.000 0.457 356 I N 1.222 121.802 120.570 0.015 0.000 2.179 356 I HA -0.168 4.004 4.170 0.003 0.000 0.242 356 I C 2.723 178.864 176.117 0.038 0.000 1.088 356 I CA 1.248 62.552 61.300 0.008 0.000 1.357 356 I CB -0.933 37.059 38.000 -0.014 0.000 1.051 356 I HN 0.378 nan 8.210 nan 0.000 0.409 357 G N 1.108 109.920 108.800 0.021 0.000 2.440 357 G HA2 -0.233 3.729 3.960 0.003 0.000 0.218 357 G HA3 -0.233 3.729 3.960 0.003 0.000 0.218 357 G C 1.700 176.600 174.900 0.001 0.000 1.154 357 G CA 0.805 45.910 45.100 0.009 0.000 0.767 357 G HN 0.326 nan 8.290 nan 0.000 0.552 358 I N -0.972 119.600 120.570 0.004 0.000 2.179 358 I HA -0.167 4.005 4.170 0.003 0.000 0.242 358 I C 2.478 178.531 176.117 -0.106 0.000 1.088 358 I CA 1.040 62.309 61.300 -0.052 0.000 1.357 358 I CB -0.242 37.720 38.000 -0.063 0.000 1.051 358 I HN 0.112 nan 8.210 nan 0.000 0.409 359 Y N 0.457 120.664 120.300 -0.154 0.000 2.200 359 Y HA -0.204 4.348 4.550 0.003 0.000 0.290 359 Y C 2.551 178.342 175.900 -0.182 0.000 1.137 359 Y CA 1.865 59.826 58.100 -0.232 0.000 1.163 359 Y CB -0.492 37.789 38.460 -0.298 0.000 0.988 359 Y HN 0.107 nan 8.280 nan 0.000 0.518 360 V N -2.090 117.843 119.914 0.032 0.000 2.719 360 V HA -0.200 3.922 4.120 0.003 0.000 0.252 360 V C 1.688 177.765 176.094 -0.028 0.000 1.065 360 V CA 1.526 63.829 62.300 0.004 0.000 1.086 360 V CB -0.561 31.272 31.823 0.017 0.000 0.700 360 V HN 0.369 nan 8.190 nan 0.000 0.467 361 Q N -0.091 119.681 119.800 -0.046 0.000 2.079 361 Q HA -0.124 4.218 4.340 0.003 0.000 0.200 361 Q C 2.401 178.351 176.000 -0.084 0.000 0.974 361 Q CA 1.799 57.568 55.803 -0.057 0.000 0.840 361 Q CB -0.130 28.572 28.738 -0.059 0.000 0.898 361 Q HN 0.634 nan 8.270 nan 0.000 0.430 362 E N 0.360 120.476 120.200 -0.140 0.000 2.107 362 E HA -0.105 4.246 4.350 0.003 0.000 0.191 362 E C 1.957 178.473 176.600 -0.139 0.000 0.982 362 E CA 0.867 57.161 56.400 -0.177 0.000 0.809 362 E CB -0.097 29.419 29.700 -0.307 0.000 0.756 362 E HN 0.431 nan 8.360 nan 0.000 0.459 363 M N 0.232 119.758 119.600 -0.123 0.000 2.108 363 M HA -0.133 4.349 4.480 0.003 0.000 0.261 363 M C 2.324 178.606 176.300 -0.030 0.000 1.066 363 M CA 1.492 56.754 55.300 -0.062 0.000 1.107 363 M CB -0.435 32.154 32.600 -0.017 0.000 1.356 363 M HN 0.031 nan 8.290 nan 0.000 0.406 364 A N 0.361 123.163 122.820 -0.030 0.000 2.070 364 A HA -0.161 4.161 4.320 0.003 0.000 0.220 364 A C 1.983 179.555 177.584 -0.019 0.000 1.159 364 A CA 1.489 53.516 52.037 -0.017 0.000 0.656 364 A CB -0.498 18.491 19.000 -0.017 0.000 0.800 364 A HN 0.495 nan 8.150 nan 0.000 0.453 365 K N -0.589 119.791 120.400 -0.032 0.000 2.365 365 K HA 0.216 4.538 4.320 0.003 0.000 0.197 365 K C 0.331 176.920 176.600 -0.019 0.000 1.042 365 K CA -0.124 56.146 56.287 -0.029 0.000 0.987 365 K CB -0.156 32.319 32.500 -0.043 0.000 0.779 365 K HN 0.441 nan 8.250 nan 0.000 0.484 366 L N 0.000 121.215 121.223 -0.014 0.000 2.949 366 L HA 0.000 4.342 4.340 0.003 0.000 0.249 366 L CA 0.000 54.842 54.840 0.003 0.000 0.813 366 L CB 0.000 42.071 42.059 0.020 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502