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 1tyq_1_B DATA FIRST_RESID 143 DATA SEQUENCE VLTLYAQGLL TGVVVDSGDG VTHICPVYEG FSLPHLTRRL DIAGRDITRY DATA SEQUENCE LIKLLLLRGY AFNHSADFET VRMIKEKLCY VGYNIEQEQK LALETTVLVE DATA SEQUENCE SYTLPDGRII KVGGERFEAP EALFQPHLIN VEGVGVAELL FNTIQAADID DATA SEQUENCE TRSEFYKHIV LSGGSTMYPG LPSRLERELK QLYLERVLKG DVEKLSKFKI DATA SEQUENCE RIEDPPRR 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 143 V HA 0.000 nan 4.120 nan 0.000 0.244 143 V C 0.000 176.107 176.094 0.022 0.000 1.182 143 V CA 0.000 62.313 62.300 0.022 0.000 1.235 143 V CB 0.000 31.834 31.823 0.018 0.000 1.184 144 L N 0.043 121.277 121.223 0.019 0.000 2.079 144 L HA 0.182 4.523 4.340 0.001 0.000 0.210 144 L C 2.802 179.684 176.870 0.021 0.000 1.081 144 L CA 4.445 59.295 54.840 0.017 0.000 0.752 144 L CB -2.227 39.841 42.059 0.014 0.000 0.896 144 L HN 1.310 nan 8.230 nan 0.000 0.433 145 T N -1.211 113.357 114.554 0.023 0.000 2.708 145 T HA -0.102 4.249 4.350 0.001 0.000 0.266 145 T C 2.079 176.800 174.700 0.034 0.000 1.037 145 T CA 1.752 63.867 62.100 0.026 0.000 1.146 145 T CB -0.447 68.436 68.868 0.025 0.000 0.865 145 T HN 0.501 nan 8.240 nan 0.000 0.435 146 L N 0.305 121.552 121.223 0.040 0.000 2.131 146 L HA -0.057 4.284 4.340 0.001 0.000 0.210 146 L C 3.200 180.099 176.870 0.049 0.000 1.092 146 L CA 1.824 56.697 54.840 0.055 0.000 0.759 146 L CB -0.974 41.121 42.059 0.060 0.000 0.903 146 L HN 0.634 nan 8.230 nan 0.000 0.435 147 Y N -0.514 119.807 120.300 0.035 0.000 2.293 147 Y HA -0.033 4.518 4.550 0.001 0.000 0.291 147 Y C 2.597 178.514 175.900 0.028 0.000 1.137 147 Y CA 1.350 59.467 58.100 0.028 0.000 1.202 147 Y CB -1.022 37.450 38.460 0.020 0.000 0.990 147 Y HN 0.300 nan 8.280 nan 0.000 0.537 148 A N -0.276 122.560 122.820 0.028 0.000 1.933 148 A HA 0.032 4.353 4.320 0.001 0.000 0.218 148 A C 1.969 179.571 177.584 0.030 0.000 1.175 148 A CA 2.164 54.216 52.037 0.025 0.000 0.628 148 A CB -1.066 17.947 19.000 0.022 0.000 0.814 148 A HN 1.262 nan 8.150 nan 0.000 0.444 149 Q N -0.859 118.965 119.800 0.040 0.000 2.217 149 Q HA 0.449 4.789 4.340 0.001 0.000 0.226 149 Q C 1.095 177.130 176.000 0.058 0.000 0.875 149 Q CA 0.841 56.672 55.803 0.048 0.000 0.974 149 Q CB -1.359 27.413 28.738 0.057 0.000 1.079 149 Q HN 2.066 nan 8.270 nan 0.000 0.463 150 G N 0.591 109.419 108.800 0.047 0.000 2.366 150 G HA2 -0.198 3.763 3.960 0.001 0.000 0.299 150 G HA3 -0.198 3.763 3.960 0.001 0.000 0.299 150 G C 0.044 174.979 174.900 0.058 0.000 1.020 150 G CA 0.840 45.967 45.100 0.045 0.000 1.026 150 G HN 0.645 nan 8.290 nan 0.000 0.512 151 L N -2.045 119.214 121.223 0.061 0.000 2.277 151 L HA 0.693 5.033 4.340 0.001 0.000 0.254 151 L C 1.202 178.092 176.870 0.032 0.000 1.044 151 L CA -1.248 53.629 54.840 0.062 0.000 0.842 151 L CB 1.846 43.979 42.059 0.124 0.000 1.422 151 L HN 0.070 nan 8.230 nan 0.000 0.422 152 L N -0.591 120.639 121.223 0.011 0.000 2.815 152 L HA 0.334 4.675 4.340 0.001 0.000 0.241 152 L C 0.659 177.552 176.870 0.039 0.000 1.047 152 L CA 0.460 55.303 54.840 0.004 0.000 0.939 152 L CB 0.807 42.845 42.059 -0.036 0.000 1.490 152 L HN 0.843 nan 8.230 nan 0.000 0.510 153 T N -0.287 114.292 114.554 0.043 0.000 2.855 153 T HA 0.691 5.041 4.350 0.001 0.000 0.281 153 T C 0.078 174.898 174.700 0.199 0.000 1.007 153 T CA -0.301 61.908 62.100 0.182 0.000 1.009 153 T CB 1.567 70.549 68.868 0.190 0.000 0.983 153 T HN 0.213 nan 8.240 nan 0.000 0.455 154 G N -0.048 108.980 108.800 0.380 0.000 2.352 154 G HA2 0.479 4.440 3.960 0.001 0.000 0.305 154 G HA3 0.479 4.440 3.960 0.001 0.000 0.305 154 G C -1.549 173.367 174.900 0.027 0.000 1.537 154 G CA -0.422 44.869 45.100 0.319 0.000 0.959 154 G HN 0.968 nan 8.290 nan 0.000 0.668 155 V N 0.690 120.570 119.914 -0.057 0.000 2.364 155 V HA 0.534 4.654 4.120 0.001 0.000 0.272 155 V C 0.428 176.496 176.094 -0.044 0.000 1.036 155 V CA -0.643 61.542 62.300 -0.190 0.000 0.880 155 V CB 1.208 32.892 31.823 -0.231 0.000 0.991 155 V HN 0.690 nan 8.190 nan 0.000 0.460 156 V N 5.884 125.771 119.914 -0.045 0.000 2.427 156 V HA 0.381 4.501 4.120 0.001 0.000 0.286 156 V C 0.018 176.115 176.094 0.005 0.000 1.034 156 V CA -0.555 61.746 62.300 0.001 0.000 0.893 156 V CB 1.854 33.683 31.823 0.011 0.000 0.982 156 V HN 0.594 nan 8.190 nan 0.000 0.452 157 V N 4.379 124.306 119.914 0.022 0.000 2.294 157 V HA 0.338 4.458 4.120 0.001 0.000 0.272 157 V C -0.166 175.941 176.094 0.022 0.000 1.027 157 V CA -0.356 61.959 62.300 0.024 0.000 0.823 157 V CB 1.188 33.030 31.823 0.032 0.000 1.030 157 V HN 0.901 nan 8.190 nan 0.000 0.457 158 D N 3.362 123.772 120.400 0.018 0.000 2.303 158 D HA 0.345 4.986 4.640 0.001 0.000 0.236 158 D C -0.771 175.508 176.300 -0.036 0.000 1.068 158 D CA 0.038 54.035 54.000 -0.005 0.000 0.830 158 D CB 2.053 42.849 40.800 -0.006 0.000 1.109 158 D HN 0.451 nan 8.370 nan 0.000 0.496 159 S N 2.383 118.064 115.700 -0.030 0.000 2.659 159 S HA 0.701 5.171 4.470 0.001 0.000 0.312 159 S C 0.037 174.614 174.600 -0.039 0.000 1.114 159 S CA -0.514 57.664 58.200 -0.037 0.000 1.063 159 S CB 1.028 64.228 63.200 0.001 0.000 0.996 159 S HN 0.577 nan 8.310 nan 0.000 0.478 160 G N 2.396 111.160 108.800 -0.059 0.000 3.039 160 G HA2 0.285 4.246 3.960 0.001 0.000 0.159 160 G HA3 0.285 4.246 3.960 0.001 0.000 0.159 160 G C 0.197 175.084 174.900 -0.021 0.000 1.284 160 G CA -0.214 44.859 45.100 -0.045 0.000 0.996 160 G HN 0.596 nan 8.290 nan 0.000 0.592 161 D N -1.139 119.253 120.400 -0.013 0.000 2.194 161 D HA 0.083 4.724 4.640 0.001 0.000 0.204 161 D C 2.227 178.537 176.300 0.016 0.000 0.964 161 D CA 1.655 55.666 54.000 0.018 0.000 0.846 161 D CB -0.151 40.664 40.800 0.026 0.000 0.962 161 D HN 0.335 nan 8.370 nan 0.000 0.490 162 G N -0.544 108.246 108.800 -0.017 0.000 2.662 162 G HA2 0.253 4.214 3.960 0.001 0.000 0.207 162 G HA3 0.253 4.214 3.960 0.001 0.000 0.207 162 G C 0.221 175.100 174.900 -0.035 0.000 1.154 162 G CA 0.449 45.536 45.100 -0.020 0.000 0.837 162 G HN 0.212 nan 8.290 nan 0.000 0.580 163 V N -0.224 119.638 119.914 -0.087 0.000 3.159 163 V HA 0.708 4.829 4.120 0.001 0.000 0.308 163 V C -1.298 174.688 176.094 -0.179 0.000 1.190 163 V CA -0.546 61.689 62.300 -0.108 0.000 1.037 163 V CB 2.322 34.088 31.823 -0.095 0.000 1.060 163 V HN 0.151 nan 8.190 nan 0.000 0.437 164 T N 3.129 117.622 114.554 -0.101 0.000 2.807 164 T HA 0.647 4.998 4.350 0.001 0.000 0.279 164 T C -0.912 173.824 174.700 0.061 0.000 0.993 164 T CA -0.203 61.854 62.100 -0.072 0.000 0.970 164 T CB 0.697 69.547 68.868 -0.031 0.000 0.950 164 T HN 0.784 nan 8.240 nan 0.000 0.441 165 H N 0.963 120.018 119.070 -0.026 0.000 2.771 165 H HA 0.615 5.172 4.556 0.001 0.000 0.367 165 H C -0.495 174.809 175.328 -0.039 0.000 1.172 165 H CA -1.280 54.749 56.048 -0.033 0.000 1.186 165 H CB 2.007 31.751 29.762 -0.031 0.000 1.790 165 H HN 0.377 nan 8.280 nan 0.000 0.556 166 I N 2.437 123.049 120.570 0.071 0.000 2.563 166 I HA 0.149 4.320 4.170 0.001 0.000 0.276 166 I C -0.717 175.362 176.117 -0.064 0.000 1.074 166 I CA -0.425 60.871 61.300 -0.007 0.000 1.124 166 I CB 0.672 38.656 38.000 -0.027 0.000 1.225 166 I HN 0.496 nan 8.210 nan 0.000 0.482 167 C N 5.913 125.181 119.300 -0.053 0.000 2.135 167 C HA 0.367 4.828 4.460 0.001 0.000 0.345 167 C C -2.124 172.776 174.990 -0.150 0.000 1.067 167 C CA -1.805 57.158 59.018 -0.091 0.000 1.517 167 C CB -1.194 26.525 27.740 -0.034 0.000 1.923 167 C HN 0.379 nan 8.230 nan 0.000 0.466 168 P HA 0.364 nan 4.420 nan 0.000 0.275 168 P C -0.531 176.644 177.300 -0.209 0.000 1.228 168 P CA 0.120 62.969 63.100 -0.417 0.000 0.786 168 P CB 0.781 32.103 31.700 -0.629 0.000 0.927 169 V N 3.654 123.513 119.914 -0.092 0.000 2.686 169 V HA 0.375 4.496 4.120 0.001 0.000 0.306 169 V C -1.275 175.030 176.094 0.352 0.000 1.065 169 V CA -0.529 61.833 62.300 0.103 0.000 0.894 169 V CB 1.748 33.613 31.823 0.070 0.000 1.004 169 V HN 0.393 nan 8.190 nan 0.000 0.424 170 Y N 3.567 123.965 120.300 0.164 0.000 2.338 170 Y HA 0.553 5.104 4.550 0.001 0.000 0.333 170 Y C 0.698 176.641 175.900 0.071 0.000 0.968 170 Y CA -1.128 57.069 58.100 0.162 0.000 1.123 170 Y CB 1.517 40.090 38.460 0.187 0.000 1.165 170 Y HN 0.816 nan 8.280 nan 0.000 0.452 171 E N 3.503 123.486 120.200 -0.361 0.000 3.496 171 E HA -0.228 4.122 4.350 0.001 0.000 0.300 171 E C 0.952 177.461 176.600 -0.152 0.000 0.877 171 E CA 1.423 57.593 56.400 -0.383 0.000 1.050 171 E CB -1.636 27.723 29.700 -0.569 0.000 1.532 171 E HN 1.442 nan 8.360 nan 0.000 0.447 172 G N -1.817 106.949 108.800 -0.057 0.000 2.148 172 G HA2 0.042 4.003 3.960 0.001 0.000 0.203 172 G HA3 0.042 4.003 3.960 0.001 0.000 0.203 172 G C 0.015 174.915 174.900 0.000 0.000 0.993 172 G CA 0.140 45.227 45.100 -0.021 0.000 0.661 172 G HN 1.122 nan 8.290 nan 0.000 0.518 173 F N -0.135 119.827 119.950 0.021 0.000 2.588 173 F HA 0.993 5.520 4.527 0.001 0.000 0.314 173 F C 0.447 176.282 175.800 0.060 0.000 1.134 173 F CA -0.390 57.630 58.000 0.034 0.000 0.961 173 F CB 0.690 39.707 39.000 0.028 0.000 1.239 173 F HN 1.330 nan 8.300 nan 0.000 0.448 174 S N 0.284 116.005 115.700 0.034 0.000 2.573 174 S HA 0.743 5.214 4.470 0.001 0.000 0.277 174 S C 0.088 174.692 174.600 0.008 0.000 1.346 174 S CA 0.361 58.567 58.200 0.010 0.000 1.034 174 S CB 0.320 63.511 63.200 -0.015 0.000 0.879 174 S HN 2.555 nan 8.310 nan 0.000 0.528 175 L N 2.556 123.736 121.223 -0.072 0.000 2.387 175 L HA 0.638 4.978 4.340 0.001 0.000 0.259 175 L C -1.733 174.913 176.870 -0.374 0.000 1.050 175 L CA -1.573 53.148 54.840 -0.199 0.000 0.922 175 L CB 0.380 42.253 42.059 -0.310 0.000 1.280 175 L HN 0.610 nan 8.230 nan 0.000 0.449 176 P HA -0.185 nan 4.420 nan 0.000 0.220 176 P C 1.224 178.457 177.300 -0.113 0.000 1.144 176 P CA 2.096 65.127 63.100 -0.115 0.000 0.800 176 P CB -0.055 31.631 31.700 -0.024 0.000 0.772 177 H N -2.572 116.483 119.070 -0.025 0.000 2.524 177 H HA 0.072 4.628 4.556 0.001 0.000 0.282 177 H C 1.486 176.793 175.328 -0.036 0.000 1.016 177 H CA 0.729 56.762 56.048 -0.026 0.000 1.270 177 H CB -1.046 28.708 29.762 -0.013 0.000 1.394 177 H HN 0.153 nan 8.280 nan 0.000 0.568 178 L N -0.292 120.724 121.223 -0.344 0.000 2.577 178 L HA 0.143 4.484 4.340 0.001 0.000 0.225 178 L C 0.490 177.252 176.870 -0.181 0.000 1.053 178 L CA -0.022 54.691 54.840 -0.211 0.000 0.866 178 L CB 0.149 42.045 42.059 -0.271 0.000 1.132 178 L HN 0.030 nan 8.230 nan 0.000 0.486 179 T N 2.829 117.254 114.554 -0.216 0.000 2.576 179 T HA 0.081 4.432 4.350 0.001 0.000 0.251 179 T C 0.509 175.117 174.700 -0.154 0.000 1.050 179 T CA 0.298 62.289 62.100 -0.181 0.000 1.286 179 T CB -0.333 68.422 68.868 -0.188 0.000 1.028 179 T HN 0.402 nan 8.240 nan 0.000 0.509 180 R N 1.838 122.265 120.500 -0.121 0.000 2.608 180 R HA 0.918 5.258 4.340 0.001 0.000 0.255 180 R C 0.132 176.380 176.300 -0.087 0.000 1.086 180 R CA -0.365 55.682 56.100 -0.089 0.000 1.125 180 R CB 0.264 30.533 30.300 -0.051 0.000 1.193 180 R HN 0.873 nan 8.270 nan 0.000 0.553 181 R N 0.310 120.786 120.500 -0.041 0.000 2.686 181 R HA 0.799 5.139 4.340 0.001 0.000 0.283 181 R C -1.170 175.160 176.300 0.049 0.000 0.978 181 R CA -0.568 55.554 56.100 0.036 0.000 0.897 181 R CB 1.418 31.727 30.300 0.016 0.000 1.192 181 R HN 0.739 nan 8.270 nan 0.000 0.457 182 L N 1.980 123.248 121.223 0.076 0.000 2.319 182 L HA 0.355 4.695 4.340 0.001 0.000 0.281 182 L C -0.436 176.447 176.870 0.022 0.000 1.005 182 L CA -0.663 54.192 54.840 0.025 0.000 0.828 182 L CB 2.164 44.220 42.059 -0.005 0.000 1.227 182 L HN 0.934 nan 8.230 nan 0.000 0.415 183 D N 2.952 123.357 120.400 0.009 0.000 2.384 183 D HA -0.028 4.613 4.640 0.001 0.000 0.222 183 D C 0.168 176.463 176.300 -0.009 0.000 0.976 183 D CA 0.884 54.886 54.000 0.004 0.000 0.915 183 D CB 0.020 40.820 40.800 -0.000 0.000 0.896 183 D HN 0.323 nan 8.370 nan 0.000 0.523 184 I N -1.112 119.446 120.570 -0.021 0.000 2.493 184 I HA 0.613 4.784 4.170 0.001 0.000 0.298 184 I C -0.492 175.616 176.117 -0.015 0.000 0.998 184 I CA -0.645 60.639 61.300 -0.025 0.000 1.137 184 I CB 1.463 39.432 38.000 -0.052 0.000 1.310 184 I HN -0.112 nan 8.210 nan 0.000 0.445 185 A N 4.562 127.387 122.820 0.009 0.000 3.251 185 A HA 0.669 4.989 4.320 0.001 0.000 0.303 185 A C 0.906 178.533 177.584 0.072 0.000 1.144 185 A CA -0.188 51.866 52.037 0.029 0.000 0.606 185 A CB -0.381 18.620 19.000 0.001 0.000 1.494 185 A HN 1.100 nan 8.150 nan 0.000 0.653 186 G N 0.150 108.996 108.800 0.077 0.000 2.719 186 G HA2 -0.306 3.655 3.960 0.001 0.000 0.219 186 G HA3 -0.306 3.655 3.960 0.001 0.000 0.219 186 G C 1.369 176.348 174.900 0.131 0.000 1.234 186 G CA 1.702 46.862 45.100 0.100 0.000 0.788 186 G HN 0.782 nan 8.290 nan 0.000 0.619 187 R N 0.413 121.011 120.500 0.163 0.000 2.091 187 R HA -0.080 4.261 4.340 0.001 0.000 0.238 187 R C 2.324 178.781 176.300 0.261 0.000 1.136 187 R CA 1.534 57.815 56.100 0.302 0.000 0.959 187 R CB -0.561 29.887 30.300 0.248 0.000 0.856 187 R HN 0.456 nan 8.270 nan 0.000 0.437 188 D N 0.795 121.288 120.400 0.154 0.000 2.133 188 D HA -0.182 4.459 4.640 0.001 0.000 0.195 188 D C 1.990 178.371 176.300 0.136 0.000 0.997 188 D CA 1.305 55.376 54.000 0.118 0.000 0.840 188 D CB -0.156 40.673 40.800 0.049 0.000 0.947 188 D HN 0.279 nan 8.370 nan 0.000 0.452 189 I N 1.034 121.679 120.570 0.124 0.000 2.315 189 I HA -0.193 3.978 4.170 0.001 0.000 0.248 189 I C 2.438 178.610 176.117 0.092 0.000 1.117 189 I CA 0.901 62.281 61.300 0.133 0.000 1.404 189 I CB -0.220 37.861 38.000 0.136 0.000 1.071 189 I HN -0.052 nan 8.210 nan 0.000 0.419 190 T N 0.200 114.778 114.554 0.040 0.000 2.821 190 T HA -0.176 4.175 4.350 0.001 0.000 0.267 190 T C 2.014 176.649 174.700 -0.109 0.000 1.046 190 T CA 1.130 63.138 62.100 -0.153 0.000 1.139 190 T CB -0.216 68.415 68.868 -0.395 0.000 0.871 190 T HN 0.311 nan 8.240 nan 0.000 0.454 191 R N -0.366 120.221 120.500 0.144 0.000 2.081 191 R HA -0.128 4.213 4.340 0.001 0.000 0.235 191 R C 2.273 178.717 176.300 0.240 0.000 1.131 191 R CA 1.294 57.571 56.100 0.294 0.000 0.960 191 R CB -0.461 30.047 30.300 0.346 0.000 0.856 191 R HN 0.367 nan 8.270 nan 0.000 0.436 192 Y N 1.023 121.348 120.300 0.041 0.000 2.274 192 Y HA -0.180 4.370 4.550 0.001 0.000 0.290 192 Y C 1.839 177.712 175.900 -0.045 0.000 1.145 192 Y CA 1.113 59.214 58.100 0.002 0.000 1.203 192 Y CB -0.366 38.078 38.460 -0.027 0.000 0.984 192 Y HN 0.157 nan 8.280 nan 0.000 0.533 193 L N 0.160 121.310 121.223 -0.122 0.000 2.083 193 L HA -0.170 4.170 4.340 0.001 0.000 0.209 193 L C 2.192 178.918 176.870 -0.240 0.000 1.083 193 L CA 1.630 56.312 54.840 -0.263 0.000 0.752 193 L CB -0.826 41.081 42.059 -0.254 0.000 0.899 193 L HN 0.268 nan 8.230 nan 0.000 0.433 194 I N -0.491 119.970 120.570 -0.182 0.000 2.286 194 I HA -0.308 3.863 4.170 0.001 0.000 0.248 194 I C 2.538 178.620 176.117 -0.058 0.000 1.115 194 I CA 1.513 62.713 61.300 -0.166 0.000 1.392 194 I CB -0.434 37.428 38.000 -0.231 0.000 1.065 194 I HN 0.331 nan 8.210 nan 0.000 0.418 195 K N 1.414 121.816 120.400 0.002 0.000 2.103 195 K HA -0.120 4.200 4.320 0.001 0.000 0.204 195 K C 2.151 178.717 176.600 -0.056 0.000 1.052 195 K CA 1.093 57.406 56.287 0.045 0.000 0.945 195 K CB 0.057 32.642 32.500 0.143 0.000 0.722 195 K HN 0.293 nan 8.250 nan 0.000 0.443 196 L N 0.953 122.054 121.223 -0.203 0.000 2.093 196 L HA -0.121 4.220 4.340 0.001 0.000 0.208 196 L C 2.243 179.053 176.870 -0.100 0.000 1.085 196 L CA 0.759 55.454 54.840 -0.241 0.000 0.755 196 L CB -0.209 41.590 42.059 -0.434 0.000 0.904 196 L HN 0.183 nan 8.230 nan 0.000 0.435 197 L N -0.603 120.595 121.223 -0.042 0.000 2.465 197 L HA -0.162 4.179 4.340 0.001 0.000 0.224 197 L C 2.309 179.290 176.870 0.185 0.000 1.145 197 L CA 0.227 55.147 54.840 0.133 0.000 0.834 197 L CB -0.146 42.022 42.059 0.182 0.000 0.944 197 L HN 0.283 nan 8.230 nan 0.000 0.451 198 L N -0.255 121.020 121.223 0.086 0.000 2.127 198 L HA -0.076 4.265 4.340 0.001 0.000 0.203 198 L C 2.126 178.997 176.870 0.002 0.000 1.080 198 L CA 1.532 56.405 54.840 0.055 0.000 0.768 198 L CB -0.177 41.913 42.059 0.052 0.000 0.924 198 L HN 0.097 nan 8.230 nan 0.000 0.444 199 L N -0.663 120.554 121.223 -0.009 0.000 2.362 199 L HA -0.059 4.282 4.340 0.001 0.000 0.219 199 L C 2.279 179.118 176.870 -0.052 0.000 1.134 199 L CA 0.513 55.336 54.840 -0.029 0.000 0.807 199 L CB -0.533 41.508 42.059 -0.030 0.000 0.927 199 L HN 0.193 nan 8.230 nan 0.000 0.447 200 R N 0.047 120.518 120.500 -0.049 0.000 2.300 200 R HA 0.120 4.461 4.340 0.001 0.000 0.199 200 R C 1.175 177.300 176.300 -0.291 0.000 0.920 200 R CA 0.772 56.816 56.100 -0.094 0.000 1.046 200 R CB 0.539 30.858 30.300 0.033 0.000 0.984 200 R HN 0.442 nan 8.270 nan 0.000 0.493 201 G N 0.187 108.829 108.800 -0.264 0.000 2.163 201 G HA2 -0.237 3.724 3.960 0.001 0.000 0.213 201 G HA3 -0.237 3.724 3.960 0.001 0.000 0.213 201 G C -0.546 174.078 174.900 -0.461 0.000 0.991 201 G CA -0.455 44.420 45.100 -0.374 0.000 0.653 201 G HN 0.220 nan 8.290 nan 0.000 0.518 202 Y N 0.814 121.077 120.300 -0.062 0.000 2.342 202 Y HA 0.662 5.213 4.550 0.001 0.000 0.338 202 Y C 0.543 176.329 175.900 -0.189 0.000 0.965 202 Y CA -0.760 57.242 58.100 -0.163 0.000 1.159 202 Y CB 1.879 40.325 38.460 -0.023 0.000 1.157 202 Y HN 0.445 nan 8.280 nan 0.000 0.486 203 A N 5.389 128.104 122.820 -0.175 0.000 2.582 203 A HA 0.602 4.923 4.320 0.001 0.000 0.336 203 A C -1.063 176.377 177.584 -0.241 0.000 1.445 203 A CA -0.383 51.575 52.037 -0.131 0.000 0.997 203 A CB -0.738 18.209 19.000 -0.089 0.000 1.148 203 A HN 0.586 nan 8.150 nan 0.000 0.514 204 F N 0.936 120.867 119.950 -0.033 0.000 2.397 204 F HA 0.355 4.882 4.527 0.001 0.000 0.331 204 F C 0.744 176.487 175.800 -0.096 0.000 1.090 204 F CA -0.428 57.533 58.000 -0.066 0.000 1.065 204 F CB 1.417 40.347 39.000 -0.116 0.000 1.184 204 F HN 0.611 nan 8.300 nan 0.000 0.499 205 N N 1.171 119.955 118.700 0.140 0.000 2.422 205 N HA 0.113 4.853 4.740 0.001 0.000 0.266 205 N C 1.026 176.606 175.510 0.116 0.000 1.007 205 N CA -0.134 52.977 53.050 0.102 0.000 0.941 205 N CB 0.441 38.992 38.487 0.106 0.000 1.115 205 N HN 0.502 nan 8.380 nan 0.000 0.492 206 H N 1.529 120.698 119.070 0.165 0.000 2.357 206 H HA -0.120 4.436 4.556 0.001 0.000 0.296 206 H C 0.978 176.428 175.328 0.204 0.000 1.108 206 H CA 1.772 57.944 56.048 0.205 0.000 1.273 206 H CB 0.233 30.087 29.762 0.153 0.000 1.367 206 H HN 0.507 nan 8.280 nan 0.000 0.498 207 S N -0.331 115.511 115.700 0.238 0.000 2.458 207 S HA 0.116 4.587 4.470 0.001 0.000 0.223 207 S C 2.301 176.983 174.600 0.136 0.000 1.019 207 S CA 0.482 58.768 58.200 0.143 0.000 0.937 207 S CB 0.253 63.506 63.200 0.088 0.000 0.788 207 S HN 0.493 nan 8.310 nan 0.000 0.511 208 A N 1.537 124.440 122.820 0.138 0.000 1.943 208 A HA 0.057 4.377 4.320 0.001 0.000 0.213 208 A C 1.213 178.878 177.584 0.134 0.000 1.181 208 A CA 0.856 52.963 52.037 0.117 0.000 0.653 208 A CB -0.041 19.017 19.000 0.097 0.000 0.833 208 A HN 0.324 nan 8.150 nan 0.000 0.451 209 D N -1.658 118.836 120.400 0.158 0.000 2.440 209 D HA 0.131 4.771 4.640 0.001 0.000 0.216 209 D C 0.889 177.226 176.300 0.061 0.000 1.150 209 D CA -0.261 53.820 54.000 0.134 0.000 0.832 209 D CB 0.004 40.948 40.800 0.240 0.000 0.992 209 D HN 0.348 nan 8.370 nan 0.000 0.502 210 F N 2.507 122.456 119.950 -0.003 0.000 2.120 210 F HA -0.217 4.311 4.527 0.001 0.000 0.300 210 F C 2.145 177.919 175.800 -0.044 0.000 1.095 210 F CA 1.497 59.482 58.000 -0.024 0.000 1.249 210 F CB 0.387 39.398 39.000 0.018 0.000 0.995 210 F HN -0.177 nan 8.300 nan 0.000 0.480 211 E N -0.599 119.678 120.200 0.128 0.000 2.274 211 E HA -0.111 4.240 4.350 0.001 0.000 0.194 211 E C 2.197 178.761 176.600 -0.060 0.000 0.996 211 E CA 1.401 57.828 56.400 0.045 0.000 0.840 211 E CB -0.530 29.224 29.700 0.090 0.000 0.772 211 E HN 0.410 nan 8.360 nan 0.000 0.491 212 T N 0.695 115.199 114.554 -0.083 0.000 2.809 212 T HA -0.051 4.300 4.350 0.001 0.000 0.260 212 T C 2.166 176.681 174.700 -0.309 0.000 1.039 212 T CA 0.897 62.927 62.100 -0.115 0.000 1.141 212 T CB -0.138 68.701 68.868 -0.047 0.000 0.869 212 T HN -0.030 nan 8.240 nan 0.000 0.437 213 V N 1.829 121.459 119.914 -0.473 0.000 2.407 213 V HA -0.173 3.948 4.120 0.001 0.000 0.248 213 V C 2.606 178.414 176.094 -0.477 0.000 1.055 213 V CA 1.711 63.636 62.300 -0.624 0.000 1.049 213 V CB -0.671 30.737 31.823 -0.691 0.000 0.662 213 V HN 0.371 nan 8.190 nan 0.000 0.455 214 R N -0.364 119.878 120.500 -0.431 0.000 2.117 214 R HA -0.199 4.142 4.340 0.001 0.000 0.243 214 R C 2.329 178.519 176.300 -0.183 0.000 1.143 214 R CA 1.796 57.716 56.100 -0.300 0.000 0.968 214 R CB -0.194 29.970 30.300 -0.226 0.000 0.863 214 R HN 0.336 nan 8.270 nan 0.000 0.444 215 M N 0.391 119.899 119.600 -0.153 0.000 2.065 215 M HA -0.187 4.294 4.480 0.001 0.000 0.259 215 M C 2.393 178.646 176.300 -0.080 0.000 1.069 215 M CA 1.621 56.892 55.300 -0.048 0.000 1.110 215 M CB -0.788 31.848 32.600 0.060 0.000 1.328 215 M HN 0.220 nan 8.290 nan 0.000 0.405 216 I N 0.065 120.436 120.570 -0.332 0.000 2.118 216 I HA -0.366 3.805 4.170 0.001 0.000 0.241 216 I C 2.685 178.665 176.117 -0.229 0.000 1.070 216 I CA 1.525 62.514 61.300 -0.518 0.000 1.327 216 I CB -0.600 36.891 38.000 -0.849 0.000 1.034 216 I HN 0.369 nan 8.210 nan 0.000 0.405 217 K N 1.180 121.452 120.400 -0.212 0.000 2.044 217 K HA -0.254 4.067 4.320 0.001 0.000 0.210 217 K C 1.978 178.594 176.600 0.026 0.000 1.049 217 K CA 1.961 58.198 56.287 -0.083 0.000 0.927 217 K CB -0.112 32.337 32.500 -0.085 0.000 0.713 217 K HN 0.345 nan 8.250 nan 0.000 0.443 218 E N -0.059 120.133 120.200 -0.013 0.000 2.204 218 E HA -0.171 4.180 4.350 0.001 0.000 0.194 218 E C 1.946 178.567 176.600 0.034 0.000 0.989 218 E CA 0.972 57.370 56.400 -0.004 0.000 0.824 218 E CB 0.159 29.840 29.700 -0.032 0.000 0.756 218 E HN 0.267 nan 8.360 nan 0.000 0.477 219 K N -0.058 120.376 120.400 0.056 0.000 2.202 219 K HA -0.026 4.295 4.320 0.001 0.000 0.201 219 K C 1.365 178.033 176.600 0.114 0.000 1.051 219 K CA 0.394 56.735 56.287 0.091 0.000 0.977 219 K CB 0.414 32.999 32.500 0.142 0.000 0.792 219 K HN 0.010 nan 8.250 nan 0.000 0.469 220 L N 0.730 122.018 121.223 0.108 0.000 2.609 220 L HA 0.215 4.555 4.340 0.001 0.000 0.230 220 L C 0.492 177.481 176.870 0.197 0.000 1.087 220 L CA 0.222 55.145 54.840 0.137 0.000 0.874 220 L CB -0.143 41.968 42.059 0.087 0.000 1.114 220 L HN 0.152 nan 8.230 nan 0.000 0.488 221 C N 0.246 119.648 119.300 0.171 0.000 2.595 221 C HA 0.485 4.945 4.460 0.001 0.000 0.384 221 C C 0.277 175.496 174.990 0.381 0.000 1.289 221 C CA -0.387 58.732 59.018 0.168 0.000 2.372 221 C CB -0.071 27.737 27.740 0.114 0.000 2.593 221 C HN 0.513 nan 8.230 nan 0.000 0.639 222 Y N -1.807 118.577 120.300 0.140 0.000 2.788 222 Y HA 0.669 5.220 4.550 0.001 0.000 0.335 222 Y C -1.365 174.565 175.900 0.049 0.000 1.287 222 Y CA -1.325 56.878 58.100 0.172 0.000 1.068 222 Y CB 0.329 38.882 38.460 0.155 0.000 1.340 222 Y HN 0.266 nan 8.280 nan 0.000 0.449 223 V N 2.253 122.351 119.914 0.306 0.000 2.394 223 V HA 0.665 4.786 4.120 0.001 0.000 0.282 223 V C 0.678 176.894 176.094 0.203 0.000 1.031 223 V CA -0.140 62.235 62.300 0.126 0.000 0.881 223 V CB 0.999 32.909 31.823 0.144 0.000 0.982 223 V HN 1.074 nan 8.190 nan 0.000 0.451 224 G N 2.129 110.949 108.800 0.033 0.000 2.544 224 G HA2 0.156 4.117 3.960 0.001 0.000 0.242 224 G HA3 0.156 4.117 3.960 0.001 0.000 0.242 224 G C -0.003 174.889 174.900 -0.013 0.000 1.247 224 G CA 0.124 45.223 45.100 -0.002 0.000 0.840 224 G HN 0.780 nan 8.290 nan 0.000 0.578 225 Y N 1.178 121.412 120.300 -0.110 0.000 2.396 225 Y HA 0.220 4.771 4.550 0.001 0.000 0.292 225 Y C 0.814 176.628 175.900 -0.144 0.000 1.128 225 Y CA 0.490 58.517 58.100 -0.121 0.000 1.194 225 Y CB 0.746 39.160 38.460 -0.077 0.000 1.124 225 Y HN 0.473 nan 8.280 nan 0.000 0.543 226 N N 0.974 119.618 118.700 -0.094 0.000 2.609 226 N HA 0.146 4.887 4.740 0.001 0.000 0.268 226 N C 0.469 175.886 175.510 -0.156 0.000 1.106 226 N CA -0.065 52.887 53.050 -0.165 0.000 0.823 226 N CB 0.493 38.938 38.487 -0.071 0.000 1.263 226 N HN 0.152 nan 8.380 nan 0.000 0.533 227 I N 1.670 122.141 120.570 -0.166 0.000 2.185 227 I HA -0.282 3.889 4.170 0.001 0.000 0.246 227 I C 2.119 178.165 176.117 -0.119 0.000 1.088 227 I CA 1.359 62.571 61.300 -0.147 0.000 1.347 227 I CB -0.730 37.240 38.000 -0.050 0.000 1.041 227 I HN 0.692 nan 8.210 nan 0.000 0.415 228 E N 0.454 120.607 120.200 -0.078 0.000 2.058 228 E HA -0.316 4.035 4.350 0.001 0.000 0.194 228 E C 2.201 178.764 176.600 -0.062 0.000 0.997 228 E CA 1.679 58.051 56.400 -0.047 0.000 0.801 228 E CB -0.007 29.671 29.700 -0.037 0.000 0.746 228 E HN 0.371 nan 8.360 nan 0.000 0.450 229 Q N 0.488 120.240 119.800 -0.079 0.000 2.124 229 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 229 Q C 1.898 177.823 176.000 -0.124 0.000 0.977 229 Q CA 1.658 57.417 55.803 -0.072 0.000 0.850 229 Q CB 0.038 28.749 28.738 -0.046 0.000 0.901 229 Q HN 0.277 nan 8.270 nan 0.000 0.429 230 E N -0.259 119.785 120.200 -0.259 0.000 2.072 230 E HA -0.165 4.186 4.350 0.001 0.000 0.191 230 E C 1.906 178.315 176.600 -0.317 0.000 0.985 230 E CA 0.893 56.975 56.400 -0.530 0.000 0.801 230 E CB -0.066 28.855 29.700 -1.298 0.000 0.750 230 E HN 0.435 nan 8.360 nan 0.000 0.452 231 Q N 0.600 120.331 119.800 -0.114 0.000 2.291 231 Q HA -0.061 4.280 4.340 0.001 0.000 0.205 231 Q C 1.921 177.968 176.000 0.079 0.000 0.970 231 Q CA 0.791 56.673 55.803 0.132 0.000 0.876 231 Q CB -0.051 28.766 28.738 0.133 0.000 0.935 231 Q HN 0.235 nan 8.270 nan 0.000 0.455 232 K N 0.028 120.439 120.400 0.019 0.000 2.062 232 K HA 0.014 4.335 4.320 0.001 0.000 0.205 232 K C 2.145 178.765 176.600 0.034 0.000 1.051 232 K CA 0.470 56.770 56.287 0.022 0.000 0.941 232 K CB 0.074 32.575 32.500 0.002 0.000 0.719 232 K HN 0.125 nan 8.250 nan 0.000 0.440 233 L N 0.110 121.350 121.223 0.028 0.000 2.093 233 L HA -0.147 4.194 4.340 0.001 0.000 0.208 233 L C 2.459 179.386 176.870 0.095 0.000 1.085 233 L CA 1.077 55.947 54.840 0.049 0.000 0.755 233 L CB -0.417 41.666 42.059 0.040 0.000 0.904 233 L HN 0.203 nan 8.230 nan 0.000 0.435 234 A N -0.458 122.452 122.820 0.150 0.000 1.897 234 A HA -0.135 4.186 4.320 0.001 0.000 0.215 234 A C 2.132 179.780 177.584 0.107 0.000 1.181 234 A CA 1.197 53.340 52.037 0.176 0.000 0.620 234 A CB -0.444 18.727 19.000 0.285 0.000 0.821 234 A HN 0.250 nan 8.150 nan 0.000 0.443 235 L N -0.286 120.993 121.223 0.092 0.000 2.131 235 L HA 0.013 4.353 4.340 0.001 0.000 0.206 235 L C 1.999 178.896 176.870 0.046 0.000 1.087 235 L CA 1.872 56.749 54.840 0.062 0.000 0.767 235 L CB -0.458 41.635 42.059 0.057 0.000 0.917 235 L HN 0.481 nan 8.230 nan 0.000 0.441 236 E N -1.842 118.384 120.200 0.043 0.000 2.452 236 E HA 0.068 4.418 4.350 0.001 0.000 0.197 236 E C 0.525 177.145 176.600 0.032 0.000 1.022 236 E CA 0.587 57.006 56.400 0.032 0.000 0.890 236 E CB 0.395 30.110 29.700 0.025 0.000 0.918 236 E HN 0.525 nan 8.360 nan 0.000 0.496 237 T N -2.613 111.965 114.554 0.041 0.000 2.654 237 T HA 0.250 4.600 4.350 0.001 0.000 0.289 237 T C 0.538 175.268 174.700 0.049 0.000 1.062 237 T CA -0.223 61.900 62.100 0.039 0.000 1.041 237 T CB 1.599 70.488 68.868 0.035 0.000 1.417 237 T HN -0.084 nan 8.240 nan 0.000 0.510 238 T N -1.134 113.448 114.554 0.046 0.000 3.231 238 T HA 0.258 4.609 4.350 0.001 0.000 0.292 238 T C 1.884 176.618 174.700 0.056 0.000 1.001 238 T CA 0.443 62.575 62.100 0.052 0.000 0.920 238 T CB -0.477 68.416 68.868 0.042 0.000 1.140 238 T HN 0.952 nan 8.240 nan 0.000 0.525 239 V N -0.154 119.792 119.914 0.055 0.000 2.392 239 V HA -0.034 4.086 4.120 0.001 0.000 0.249 239 V C 2.063 178.201 176.094 0.072 0.000 1.059 239 V CA 1.135 63.466 62.300 0.051 0.000 1.051 239 V CB -1.088 30.758 31.823 0.038 0.000 0.658 239 V HN 0.380 nan 8.190 nan 0.000 0.455 240 L N 0.328 121.616 121.223 0.107 0.000 2.376 240 L HA 0.195 4.535 4.340 0.001 0.000 0.219 240 L C 1.141 178.088 176.870 0.129 0.000 1.133 240 L CA 0.467 55.401 54.840 0.156 0.000 0.816 240 L CB -0.761 41.437 42.059 0.233 0.000 0.933 240 L HN 0.232 nan 8.230 nan 0.000 0.449 241 V N 1.245 121.216 119.914 0.095 0.000 2.529 241 V HA 0.077 4.198 4.120 0.001 0.000 0.292 241 V C 0.319 176.458 176.094 0.075 0.000 1.028 241 V CA -0.111 62.237 62.300 0.081 0.000 1.074 241 V CB 0.402 32.266 31.823 0.069 0.000 0.958 241 V HN 0.186 nan 8.190 nan 0.000 0.481 242 E N 2.617 122.863 120.200 0.078 0.000 2.293 242 E HA 0.453 4.803 4.350 0.001 0.000 0.270 242 E C -0.838 175.809 176.600 0.079 0.000 0.879 242 E CA -0.551 55.895 56.400 0.076 0.000 0.756 242 E CB 2.276 32.030 29.700 0.090 0.000 1.208 242 E HN 0.548 nan 8.360 nan 0.000 0.428 243 S N 1.342 117.081 115.700 0.066 0.000 2.565 243 S HA 0.397 4.868 4.470 0.001 0.000 0.274 243 S C -0.877 173.776 174.600 0.087 0.000 1.309 243 S CA -0.325 57.912 58.200 0.062 0.000 1.043 243 S CB 0.329 63.546 63.200 0.028 0.000 0.939 243 S HN 0.419 nan 8.310 nan 0.000 0.504 244 Y N 1.405 121.683 120.300 -0.036 0.000 2.361 244 Y HA 0.323 4.874 4.550 0.001 0.000 0.328 244 Y C -0.492 175.383 175.900 -0.041 0.000 1.044 244 Y CA -0.507 57.566 58.100 -0.046 0.000 1.085 244 Y CB 1.247 39.663 38.460 -0.074 0.000 1.194 244 Y HN 0.538 nan 8.280 nan 0.000 0.438 245 T N 7.083 121.387 114.554 -0.417 0.000 2.771 245 T HA 0.457 4.808 4.350 0.001 0.000 0.291 245 T C 0.053 174.707 174.700 -0.076 0.000 0.954 245 T CA -0.378 61.616 62.100 -0.176 0.000 1.045 245 T CB 0.209 68.969 68.868 -0.179 0.000 0.917 245 T HN 0.491 nan 8.240 nan 0.000 0.484 246 L N 5.706 127.002 121.223 0.123 0.000 2.456 246 L HA 0.272 4.613 4.340 0.001 0.000 0.257 246 L C -0.665 176.263 176.870 0.096 0.000 1.162 246 L CA -2.082 52.876 54.840 0.198 0.000 0.808 246 L CB 0.428 42.608 42.059 0.201 0.000 1.136 246 L HN 0.414 nan 8.230 nan 0.000 0.466 247 P HA -0.200 nan 4.420 nan 0.000 0.220 247 P C 0.431 177.756 177.300 0.042 0.000 1.144 247 P CA 1.361 64.497 63.100 0.060 0.000 0.800 247 P CB -0.021 31.720 31.700 0.069 0.000 0.772 248 D N -1.918 118.511 120.400 0.048 0.000 2.339 248 D HA 0.083 4.724 4.640 0.001 0.000 0.217 248 D C 1.501 177.814 176.300 0.022 0.000 1.050 248 D CA 0.650 54.669 54.000 0.032 0.000 0.856 248 D CB -0.375 40.443 40.800 0.031 0.000 0.922 248 D HN 0.282 nan 8.370 nan 0.000 0.518 249 G N 0.579 109.391 108.800 0.020 0.000 2.254 249 G HA2 -0.277 3.684 3.960 0.001 0.000 0.225 249 G HA3 -0.277 3.684 3.960 0.001 0.000 0.225 249 G C 0.410 175.319 174.900 0.014 0.000 1.003 249 G CA -0.232 44.874 45.100 0.009 0.000 0.622 249 G HN 0.403 nan 8.290 nan 0.000 0.507 250 R N 0.505 121.022 120.500 0.028 0.000 2.590 250 R HA 0.504 4.845 4.340 0.001 0.000 0.274 250 R C 0.364 176.691 176.300 0.044 0.000 1.061 250 R CA 0.258 56.379 56.100 0.035 0.000 1.081 250 R CB 0.396 30.719 30.300 0.037 0.000 0.984 250 R HN 0.361 nan 8.270 nan 0.000 0.448 251 I N 5.110 125.707 120.570 0.044 0.000 2.412 251 I HA 0.382 4.553 4.170 0.001 0.000 0.296 251 I C 0.364 176.516 176.117 0.057 0.000 0.987 251 I CA -0.760 60.567 61.300 0.046 0.000 1.180 251 I CB 1.398 39.416 38.000 0.032 0.000 1.340 251 I HN 0.537 nan 8.210 nan 0.000 0.455 252 I N 2.280 122.864 120.570 0.024 0.000 2.892 252 I HA 0.603 4.774 4.170 0.001 0.000 0.306 252 I C -1.013 175.095 176.117 -0.015 0.000 1.078 252 I CA -1.019 60.222 61.300 -0.099 0.000 1.032 252 I CB 2.197 39.834 38.000 -0.604 0.000 1.229 252 I HN 0.305 nan 8.210 nan 0.000 0.435 253 K N 3.721 124.156 120.400 0.059 0.000 2.206 253 K HA 0.643 4.963 4.320 0.001 0.000 0.264 253 K C -1.095 175.551 176.600 0.076 0.000 0.967 253 K CA -0.710 55.635 56.287 0.098 0.000 0.844 253 K CB 2.460 35.048 32.500 0.147 0.000 1.099 253 K HN 0.552 nan 8.250 nan 0.000 0.441 254 V N 1.682 121.624 119.914 0.045 0.000 2.540 254 V HA 0.595 4.716 4.120 0.001 0.000 0.302 254 V C 0.643 176.759 176.094 0.037 0.000 1.035 254 V CA -0.552 61.757 62.300 0.014 0.000 0.873 254 V CB 1.651 33.447 31.823 -0.045 0.000 0.992 254 V HN 0.984 nan 8.190 nan 0.000 0.428 255 G N 2.641 111.453 108.800 0.019 0.000 2.844 255 G HA2 0.420 4.380 3.960 0.001 0.000 0.204 255 G HA3 0.420 4.380 3.960 0.001 0.000 0.204 255 G C 1.222 176.114 174.900 -0.012 0.000 1.815 255 G CA 0.511 45.637 45.100 0.042 0.000 0.739 255 G HN 0.881 nan 8.290 nan 0.000 0.807 256 G N 1.330 110.097 108.800 -0.055 0.000 2.475 256 G HA2 -0.161 3.799 3.960 0.001 0.000 0.220 256 G HA3 -0.161 3.799 3.960 0.001 0.000 0.220 256 G C 1.417 175.864 174.900 -0.755 0.000 1.125 256 G CA 1.642 46.563 45.100 -0.298 0.000 0.755 256 G HN 0.581 nan 8.290 nan 0.000 0.565 257 E N 1.017 120.952 120.200 -0.442 0.000 2.463 257 E HA -0.107 4.244 4.350 0.001 0.000 0.201 257 E C 2.135 178.471 176.600 -0.440 0.000 1.045 257 E CA 0.375 56.499 56.400 -0.460 0.000 0.872 257 E CB -0.386 29.132 29.700 -0.303 0.000 0.797 257 E HN 0.450 nan 8.360 nan 0.000 0.538 258 R N 0.198 120.476 120.500 -0.370 0.000 2.092 258 R HA -0.066 4.275 4.340 0.001 0.000 0.231 258 R C 2.179 178.202 176.300 -0.462 0.000 1.119 258 R CA 1.904 57.846 56.100 -0.262 0.000 0.970 258 R CB -0.373 29.916 30.300 -0.020 0.000 0.864 258 R HN 0.409 nan 8.270 nan 0.000 0.440 259 F N -0.974 118.630 119.950 -0.578 0.000 2.678 259 F HA 0.338 4.865 4.527 0.001 0.000 0.291 259 F C 1.468 177.071 175.800 -0.329 0.000 1.123 259 F CA -0.313 57.285 58.000 -0.670 0.000 1.395 259 F CB -0.097 38.444 39.000 -0.765 0.000 1.121 259 F HN -0.211 nan 8.300 nan 0.000 0.592 260 E N 1.450 121.161 120.200 -0.815 0.000 2.150 260 E HA -0.086 4.264 4.350 0.001 0.000 0.193 260 E C 2.401 178.902 176.600 -0.165 0.000 0.985 260 E CA 1.001 57.135 56.400 -0.443 0.000 0.814 260 E CB -0.173 29.182 29.700 -0.574 0.000 0.752 260 E HN 0.533 nan 8.360 nan 0.000 0.466 261 A N 1.760 124.427 122.820 -0.254 0.000 1.855 261 A HA -0.085 4.236 4.320 0.001 0.000 0.215 261 A C -0.357 177.257 177.584 0.050 0.000 1.191 261 A CA 1.022 53.014 52.037 -0.074 0.000 0.613 261 A CB -1.386 17.504 19.000 -0.183 0.000 0.829 261 A HN 0.117 nan 8.150 nan 0.000 0.442 262 P HA -0.049 nan 4.420 nan 0.000 0.234 262 P C 0.928 178.219 177.300 -0.016 0.000 1.167 262 P CA 1.124 64.070 63.100 -0.257 0.000 0.763 262 P CB 0.100 31.384 31.700 -0.693 0.000 0.835 263 E N 0.324 120.557 120.200 0.055 0.000 2.409 263 E HA -0.096 4.255 4.350 0.001 0.000 0.198 263 E C 1.833 178.503 176.600 0.117 0.000 1.024 263 E CA 0.770 57.254 56.400 0.141 0.000 0.861 263 E CB -0.930 28.837 29.700 0.113 0.000 0.788 263 E HN 0.076 nan 8.360 nan 0.000 0.521 264 A N 0.330 123.164 122.820 0.023 0.000 1.902 264 A HA -0.157 4.164 4.320 0.001 0.000 0.217 264 A C 2.116 179.658 177.584 -0.070 0.000 1.181 264 A CA 1.282 53.247 52.037 -0.119 0.000 0.623 264 A CB -0.687 18.191 19.000 -0.202 0.000 0.818 264 A HN 0.368 nan 8.150 nan 0.000 0.443 265 L N -2.177 119.017 121.223 -0.047 0.000 2.189 265 L HA -0.209 4.132 4.340 0.001 0.000 0.214 265 L C 2.070 178.725 176.870 -0.358 0.000 1.097 265 L CA 1.349 56.066 54.840 -0.205 0.000 0.764 265 L CB -0.418 41.463 42.059 -0.295 0.000 0.900 265 L HN 0.473 nan 8.230 nan 0.000 0.436 266 F N -1.684 118.249 119.950 -0.028 0.000 2.678 266 F HA 0.137 4.665 4.527 0.001 0.000 0.291 266 F C 1.080 176.873 175.800 -0.011 0.000 1.123 266 F CA -0.026 57.967 58.000 -0.011 0.000 1.395 266 F CB 0.404 39.399 39.000 -0.008 0.000 1.121 266 F HN -0.064 nan 8.300 nan 0.000 0.592 267 Q N 0.348 120.209 119.800 0.101 0.000 3.064 267 Q HA 0.196 4.537 4.340 0.001 0.000 0.258 267 Q C -2.137 173.771 176.000 -0.153 0.000 0.972 267 Q CA -1.557 54.252 55.803 0.010 0.000 0.761 267 Q CB 1.426 30.139 28.738 -0.042 0.000 1.281 267 Q HN -0.010 nan 8.270 nan 0.000 0.455 268 P HA -0.251 nan 4.420 nan 0.000 0.217 268 P C 0.859 178.084 177.300 -0.126 0.000 1.148 268 P CA 1.523 64.563 63.100 -0.100 0.000 0.828 268 P CB 0.085 31.767 31.700 -0.030 0.000 0.783 269 H N -1.237 117.800 119.070 -0.055 0.000 2.489 269 H HA -0.063 4.494 4.556 0.001 0.000 0.295 269 H C 1.582 176.864 175.328 -0.077 0.000 1.082 269 H CA 0.883 56.901 56.048 -0.050 0.000 1.295 269 H CB -1.583 28.166 29.762 -0.022 0.000 1.380 269 H HN 0.107 nan 8.280 nan 0.000 0.548 270 L N 0.640 121.460 121.223 -0.672 0.000 2.191 270 L HA -0.061 4.279 4.340 0.001 0.000 0.212 270 L C 1.565 178.166 176.870 -0.448 0.000 1.103 270 L CA 1.309 55.838 54.840 -0.519 0.000 0.769 270 L CB -0.294 41.437 42.059 -0.547 0.000 0.908 270 L HN 0.574 nan 8.230 nan 0.000 0.438 271 I N -4.082 116.239 120.570 -0.416 0.000 3.569 271 I HA 0.272 4.443 4.170 0.001 0.000 0.334 271 I C -0.483 175.551 176.117 -0.139 0.000 1.570 271 I CA -0.627 60.478 61.300 -0.326 0.000 1.082 271 I CB 0.014 37.779 38.000 -0.393 0.000 1.323 271 I HN 0.059 nan 8.210 nan 0.000 0.489 272 N N 1.645 120.297 118.700 -0.080 0.000 2.642 272 N HA -0.126 4.614 4.740 0.001 0.000 0.269 272 N C -0.903 174.592 175.510 -0.024 0.000 1.073 272 N CA 0.567 53.604 53.050 -0.021 0.000 0.748 272 N CB -0.749 37.732 38.487 -0.009 0.000 0.894 272 N HN 0.384 nan 8.380 nan 0.000 0.548 273 V N 0.531 120.433 119.914 -0.020 0.000 2.655 273 V HA 0.170 4.291 4.120 0.001 0.000 0.301 273 V C 0.203 176.302 176.094 0.007 0.000 1.082 273 V CA -0.794 61.496 62.300 -0.016 0.000 0.899 273 V CB 2.584 34.383 31.823 -0.040 0.000 1.014 273 V HN 0.153 nan 8.190 nan 0.000 0.429 274 E N 2.067 122.274 120.200 0.012 0.000 2.366 274 E HA 0.688 5.039 4.350 0.001 0.000 0.266 274 E C 0.424 177.035 176.600 0.018 0.000 1.051 274 E CA 1.055 57.468 56.400 0.022 0.000 0.884 274 E CB 1.870 31.579 29.700 0.015 0.000 1.006 274 E HN 1.034 nan 8.360 nan 0.000 0.417 275 G N 0.386 109.202 108.800 0.027 0.000 2.351 275 G HA2 0.041 4.002 3.960 0.001 0.000 0.279 275 G HA3 0.041 4.002 3.960 0.001 0.000 0.279 275 G C 0.091 175.013 174.900 0.037 0.000 1.297 275 G CA -0.093 45.021 45.100 0.024 0.000 0.886 275 G HN 0.429 nan 8.290 nan 0.000 0.493 276 V N -2.741 117.194 119.914 0.035 0.000 3.307 276 V HA 0.685 4.806 4.120 0.001 0.000 0.244 276 V C 1.234 177.358 176.094 0.050 0.000 1.196 276 V CA 0.883 63.214 62.300 0.052 0.000 1.132 276 V CB 0.082 31.943 31.823 0.063 0.000 0.875 276 V HN 2.835 nan 8.190 nan 0.000 0.468 277 G N -0.168 108.639 108.800 0.012 0.000 3.069 277 G HA2 0.013 3.973 3.960 0.001 0.000 0.686 277 G HA3 0.013 3.973 3.960 0.001 0.000 0.686 277 G C -0.026 174.821 174.900 -0.090 0.000 1.161 277 G CA 0.043 45.121 45.100 -0.036 0.000 0.804 277 G HN 0.900 nan 8.290 nan 0.000 0.608 278 V N 2.187 121.964 119.914 -0.228 0.000 2.280 278 V HA -0.234 3.887 4.120 0.001 0.000 0.258 278 V C 3.070 179.091 176.094 -0.122 0.000 1.081 278 V CA 4.156 66.321 62.300 -0.226 0.000 1.070 278 V CB -0.866 30.722 31.823 -0.391 0.000 0.666 278 V HN 2.286 nan 8.190 nan 0.000 0.450 279 A N -1.034 121.718 122.820 -0.114 0.000 1.858 279 A HA -0.281 4.040 4.320 0.001 0.000 0.216 279 A C 2.234 179.904 177.584 0.143 0.000 1.190 279 A CA 2.051 54.152 52.037 0.106 0.000 0.617 279 A CB -0.771 18.416 19.000 0.311 0.000 0.827 279 A HN 0.750 nan 8.150 nan 0.000 0.443 280 E N -0.399 119.881 120.200 0.133 0.000 2.110 280 E HA -0.150 4.201 4.350 0.001 0.000 0.193 280 E C 1.952 178.673 176.600 0.201 0.000 0.988 280 E CA 0.888 57.395 56.400 0.178 0.000 0.804 280 E CB -0.188 29.592 29.700 0.134 0.000 0.745 280 E HN 0.594 nan 8.360 nan 0.000 0.458 281 L N 0.547 121.837 121.223 0.111 0.000 2.017 281 L HA -0.189 4.152 4.340 0.001 0.000 0.208 281 L C 2.501 179.429 176.870 0.097 0.000 1.073 281 L CA 0.955 55.842 54.840 0.079 0.000 0.745 281 L CB -0.252 41.824 42.059 0.027 0.000 0.894 281 L HN 0.308 nan 8.230 nan 0.000 0.432 282 L N -0.537 120.755 121.223 0.114 0.000 2.042 282 L HA -0.291 4.050 4.340 0.001 0.000 0.210 282 L C 2.278 179.282 176.870 0.225 0.000 1.076 282 L CA 1.909 56.829 54.840 0.132 0.000 0.749 282 L CB -0.879 41.267 42.059 0.146 0.000 0.893 282 L HN 0.280 nan 8.230 nan 0.000 0.432 283 F N 0.689 120.721 119.950 0.137 0.000 2.095 283 F HA -0.258 4.269 4.527 0.001 0.000 0.298 283 F C 2.202 178.099 175.800 0.162 0.000 1.104 283 F CA 2.274 60.399 58.000 0.207 0.000 1.232 283 F CB -0.731 38.373 39.000 0.174 0.000 0.987 283 F HN 0.323 nan 8.300 nan 0.000 0.475 284 N N -0.938 117.767 118.700 0.008 0.000 2.058 284 N HA -0.179 4.562 4.740 0.001 0.000 0.191 284 N C 1.615 177.051 175.510 -0.124 0.000 1.037 284 N CA 1.830 54.802 53.050 -0.130 0.000 0.848 284 N CB -0.507 37.978 38.487 -0.003 0.000 1.021 284 N HN 0.233 nan 8.380 nan 0.000 0.422 285 T N 1.212 115.726 114.554 -0.067 0.000 2.822 285 T HA -0.090 4.260 4.350 0.001 0.000 0.270 285 T C 1.792 176.412 174.700 -0.133 0.000 1.064 285 T CA 0.908 62.950 62.100 -0.096 0.000 1.131 285 T CB -0.116 68.691 68.868 -0.101 0.000 0.858 285 T HN 0.256 nan 8.240 nan 0.000 0.483 286 I N -0.069 120.415 120.570 -0.144 0.000 3.645 286 I HA 0.029 4.200 4.170 0.001 0.000 0.300 286 I C 2.442 178.423 176.117 -0.227 0.000 1.260 286 I CA 0.418 61.602 61.300 -0.194 0.000 1.365 286 I CB -0.028 37.778 38.000 -0.322 0.000 1.077 286 I HN 0.077 nan 8.210 nan 0.000 0.439 287 Q N 0.879 120.521 119.800 -0.263 0.000 2.250 287 Q HA 0.167 4.508 4.340 0.001 0.000 0.200 287 Q C 1.681 177.591 176.000 -0.151 0.000 0.941 287 Q CA 0.737 56.385 55.803 -0.258 0.000 0.872 287 Q CB 0.089 28.525 28.738 -0.503 0.000 0.965 287 Q HN 0.383 nan 8.270 nan 0.000 0.480 288 A N 0.577 123.321 122.820 -0.127 0.000 2.840 288 A HA 0.554 4.875 4.320 0.001 0.000 0.269 288 A C 0.279 177.847 177.584 -0.027 0.000 1.439 288 A CA 0.417 52.415 52.037 -0.066 0.000 1.083 288 A CB -0.466 18.503 19.000 -0.053 0.000 1.019 288 A HN 0.173 nan 8.150 nan 0.000 0.607 289 A N -1.166 121.637 122.820 -0.028 0.000 2.524 289 A HA 0.681 5.002 4.320 0.001 0.000 0.286 289 A C -0.041 177.525 177.584 -0.030 0.000 1.203 289 A CA 0.040 52.087 52.037 0.016 0.000 0.736 289 A CB -0.109 18.951 19.000 0.099 0.000 1.322 289 A HN 0.759 nan 8.150 nan 0.000 0.424 290 D N -0.661 119.706 120.400 -0.055 0.000 2.554 290 D HA 0.440 5.081 4.640 0.001 0.000 0.251 290 D C 1.325 177.540 176.300 -0.141 0.000 1.213 290 D CA 0.585 54.513 54.000 -0.121 0.000 0.900 290 D CB -0.567 40.108 40.800 -0.209 0.000 1.135 290 D HN 1.764 nan 8.370 nan 0.000 0.522 291 I N 0.668 121.183 120.570 -0.092 0.000 2.236 291 I HA -0.019 4.152 4.170 0.001 0.000 0.249 291 I C 2.545 178.607 176.117 -0.092 0.000 1.102 291 I CA 3.268 64.526 61.300 -0.070 0.000 1.365 291 I CB -1.639 36.339 38.000 -0.037 0.000 1.051 291 I HN 0.827 nan 8.210 nan 0.000 0.420 292 D N -0.062 120.268 120.400 -0.116 0.000 2.178 292 D HA -0.098 4.543 4.640 0.001 0.000 0.202 292 D C 1.996 178.173 176.300 -0.205 0.000 0.974 292 D CA 1.831 55.758 54.000 -0.122 0.000 0.841 292 D CB -0.990 39.749 40.800 -0.103 0.000 0.953 292 D HN 0.864 nan 8.370 nan 0.000 0.478 293 T N -4.907 109.439 114.554 -0.347 0.000 3.186 293 T HA 0.445 4.796 4.350 0.001 0.000 0.257 293 T C 1.941 176.244 174.700 -0.663 0.000 1.029 293 T CA 0.884 62.618 62.100 -0.610 0.000 0.916 293 T CB 0.621 68.868 68.868 -1.035 0.000 1.041 293 T HN 0.465 nan 8.240 nan 0.000 0.562 294 R N 1.375 121.675 120.500 -0.332 0.000 2.080 294 R HA 0.422 4.763 4.340 0.001 0.000 0.222 294 R C 2.874 179.061 176.300 -0.190 0.000 1.107 294 R CA 1.646 57.598 56.100 -0.247 0.000 0.980 294 R CB -1.569 28.641 30.300 -0.150 0.000 0.879 294 R HN 0.655 nan 8.270 nan 0.000 0.439 295 S N 0.608 116.274 115.700 -0.057 0.000 2.402 295 S HA 0.068 4.539 4.470 0.001 0.000 0.229 295 S C 2.343 176.996 174.600 0.088 0.000 1.021 295 S CA 1.752 60.003 58.200 0.084 0.000 0.974 295 S CB -0.340 62.908 63.200 0.080 0.000 0.800 295 S HN 0.788 nan 8.310 nan 0.000 0.484 296 E N 0.592 120.771 120.200 -0.036 0.000 2.106 296 E HA 0.001 4.351 4.350 0.001 0.000 0.192 296 E C 1.715 178.415 176.600 0.166 0.000 0.984 296 E CA 1.035 57.437 56.400 0.003 0.000 0.806 296 E CB -1.118 28.477 29.700 -0.175 0.000 0.750 296 E HN 0.825 nan 8.360 nan 0.000 0.458 297 F N -0.878 119.077 119.950 0.009 0.000 2.102 297 F HA -0.091 4.436 4.527 0.001 0.000 0.298 297 F C 2.492 178.364 175.800 0.120 0.000 1.105 297 F CA 1.046 59.050 58.000 0.008 0.000 1.239 297 F CB -0.177 38.733 39.000 -0.149 0.000 0.991 297 F HN 0.209 nan 8.300 nan 0.000 0.474 298 Y N 0.760 121.216 120.300 0.260 0.000 2.384 298 Y HA -0.222 4.329 4.550 0.001 0.000 0.289 298 Y C 1.851 177.814 175.900 0.105 0.000 1.152 298 Y CA 0.778 58.959 58.100 0.136 0.000 1.258 298 Y CB -0.188 38.303 38.460 0.052 0.000 0.979 298 Y HN 0.106 nan 8.280 nan 0.000 0.549 299 K N -0.954 119.636 120.400 0.316 0.000 2.437 299 K HA 0.116 4.437 4.320 0.001 0.000 0.205 299 K C -0.694 175.898 176.600 -0.013 0.000 1.026 299 K CA 0.251 56.635 56.287 0.161 0.000 1.153 299 K CB 0.037 32.636 32.500 0.166 0.000 0.863 299 K HN 0.304 nan 8.250 nan 0.000 0.502 300 H N 0.642 119.807 119.070 0.159 0.000 3.064 300 H HA 0.347 4.904 4.556 0.001 0.000 0.232 300 H C -0.964 174.436 175.328 0.119 0.000 1.308 300 H CA -0.504 55.625 56.048 0.135 0.000 1.010 300 H CB 0.274 30.128 29.762 0.154 0.000 2.408 300 H HN 0.087 nan 8.280 nan 0.000 0.599 301 I N 1.469 122.130 120.570 0.152 0.000 2.379 301 I HA 0.138 4.309 4.170 0.001 0.000 0.290 301 I C -0.123 176.042 176.117 0.081 0.000 1.063 301 I CA -0.274 61.096 61.300 0.116 0.000 1.351 301 I CB 0.903 38.975 38.000 0.121 0.000 1.410 301 I HN 0.039 nan 8.210 nan 0.000 0.505 302 V N 8.118 128.076 119.914 0.073 0.000 2.628 302 V HA 0.487 4.607 4.120 0.001 0.000 0.306 302 V C -0.510 175.613 176.094 0.048 0.000 1.045 302 V CA -0.707 61.628 62.300 0.058 0.000 0.905 302 V CB 2.171 34.031 31.823 0.062 0.000 0.997 302 V HN 0.398 nan 8.190 nan 0.000 0.436 303 L N 5.311 126.560 121.223 0.045 0.000 2.317 303 L HA 0.750 5.091 4.340 0.001 0.000 0.281 303 L C 0.085 176.972 176.870 0.028 0.000 1.024 303 L CA 0.143 55.007 54.840 0.041 0.000 0.810 303 L CB 1.520 43.610 42.059 0.052 0.000 1.240 303 L HN 0.940 nan 8.230 nan 0.000 0.427 304 S N 0.452 116.163 115.700 0.019 0.000 2.579 304 S HA 0.943 5.414 4.470 0.001 0.000 0.272 304 S C -0.328 174.270 174.600 -0.004 0.000 1.141 304 S CA -0.211 57.994 58.200 0.008 0.000 0.843 304 S CB 2.357 65.562 63.200 0.009 0.000 1.122 304 S HN 1.313 nan 8.310 nan 0.000 0.468 305 G N -0.065 108.727 108.800 -0.014 0.000 2.784 305 G HA2 0.343 4.304 3.960 0.001 0.000 0.686 305 G HA3 0.343 4.304 3.960 0.001 0.000 0.686 305 G C 0.675 175.549 174.900 -0.042 0.000 1.156 305 G CA -0.135 44.949 45.100 -0.027 0.000 0.757 305 G HN 1.750 nan 8.290 nan 0.000 0.642 306 G N -0.164 108.603 108.800 -0.055 0.000 2.462 306 G HA2 0.035 3.996 3.960 0.001 0.000 0.220 306 G HA3 0.035 3.996 3.960 0.001 0.000 0.220 306 G C 1.823 176.629 174.900 -0.157 0.000 1.121 306 G CA 1.922 46.968 45.100 -0.090 0.000 0.758 306 G HN 1.615 nan 8.290 nan 0.000 0.559 307 S N -0.074 115.562 115.700 -0.106 0.000 2.650 307 S HA 0.056 4.527 4.470 0.001 0.000 0.219 307 S C 2.081 176.663 174.600 -0.031 0.000 0.960 307 S CA 1.178 59.315 58.200 -0.106 0.000 0.925 307 S CB -0.199 63.022 63.200 0.036 0.000 0.775 307 S HN 0.580 nan 8.310 nan 0.000 0.525 308 T N -1.846 112.683 114.554 -0.043 0.000 3.044 308 T HA 0.331 4.681 4.350 0.001 0.000 0.260 308 T C 1.214 175.925 174.700 0.018 0.000 1.019 308 T CA -0.240 61.887 62.100 0.044 0.000 0.921 308 T CB -0.116 68.777 68.868 0.041 0.000 1.053 308 T HN 0.258 nan 8.240 nan 0.000 0.533 309 M N 0.637 120.172 119.600 -0.109 0.000 2.618 309 M HA 0.248 4.729 4.480 0.001 0.000 0.240 309 M C -0.548 175.726 176.300 -0.043 0.000 1.123 309 M CA 0.024 55.271 55.300 -0.089 0.000 1.060 309 M CB -0.238 32.284 32.600 -0.131 0.000 1.535 309 M HN 0.212 nan 8.290 nan 0.000 0.507 310 Y N 1.697 122.053 120.300 0.092 0.000 2.729 310 Y HA 0.038 4.589 4.550 0.001 0.000 0.331 310 Y C -1.922 174.059 175.900 0.136 0.000 1.208 310 Y CA -2.025 56.152 58.100 0.128 0.000 1.521 310 Y CB -0.801 37.753 38.460 0.157 0.000 1.233 310 Y HN 0.027 nan 8.280 nan 0.000 0.539 311 P HA 0.072 nan 4.420 nan 0.000 0.262 311 P C 0.809 178.230 177.300 0.202 0.000 1.199 311 P CA 1.622 64.828 63.100 0.176 0.000 0.763 311 P CB 0.478 32.240 31.700 0.102 0.000 0.790 312 G N 2.575 111.460 108.800 0.142 0.000 2.232 312 G HA2 -0.311 3.650 3.960 0.001 0.000 0.226 312 G HA3 -0.311 3.650 3.960 0.001 0.000 0.226 312 G C 0.735 175.744 174.900 0.182 0.000 0.996 312 G CA 0.206 45.391 45.100 0.141 0.000 0.626 312 G HN 0.541 nan 8.290 nan 0.000 0.509 313 L N 2.138 123.498 121.223 0.230 0.000 1.997 313 L HA 0.045 4.386 4.340 0.001 0.000 0.216 313 L C 0.433 177.441 176.870 0.230 0.000 1.074 313 L CA 3.596 58.600 54.840 0.274 0.000 0.763 313 L CB -1.349 40.898 42.059 0.314 0.000 0.890 313 L HN 0.272 nan 8.230 nan 0.000 0.434 314 P HA -0.122 nan 4.420 nan 0.000 0.216 314 P C 1.826 179.210 177.300 0.139 0.000 1.153 314 P CA 1.988 65.169 63.100 0.135 0.000 0.858 314 P CB -0.052 31.703 31.700 0.092 0.000 0.789 315 S N -0.723 115.064 115.700 0.146 0.000 2.383 315 S HA -0.156 4.314 4.470 0.001 0.000 0.227 315 S C 2.034 176.817 174.600 0.304 0.000 1.026 315 S CA 1.184 59.509 58.200 0.208 0.000 0.981 315 S CB -0.599 62.674 63.200 0.121 0.000 0.818 315 S HN 0.051 nan 8.310 nan 0.000 0.472 316 R N 1.746 122.372 120.500 0.211 0.000 2.075 316 R HA 0.109 4.449 4.340 0.001 0.000 0.232 316 R C 1.971 178.290 176.300 0.032 0.000 1.126 316 R CA 1.265 57.364 56.100 -0.003 0.000 0.963 316 R CB -0.969 29.200 30.300 -0.219 0.000 0.858 316 R HN 0.400 nan 8.270 nan 0.000 0.435 317 L N 0.293 121.627 121.223 0.186 0.000 2.017 317 L HA -0.165 4.175 4.340 0.001 0.000 0.208 317 L C 2.334 179.266 176.870 0.103 0.000 1.073 317 L CA 1.894 56.862 54.840 0.214 0.000 0.745 317 L CB -0.552 41.633 42.059 0.211 0.000 0.894 317 L HN 0.323 nan 8.230 nan 0.000 0.432 318 E N -0.074 120.179 120.200 0.088 0.000 2.058 318 E HA -0.290 4.061 4.350 0.001 0.000 0.194 318 E C 2.258 178.862 176.600 0.006 0.000 0.997 318 E CA 1.253 57.679 56.400 0.043 0.000 0.801 318 E CB -0.255 29.484 29.700 0.065 0.000 0.746 318 E HN 0.363 nan 8.360 nan 0.000 0.450 319 R N 1.145 121.646 120.500 0.002 0.000 2.148 319 R HA -0.169 4.172 4.340 0.001 0.000 0.227 319 R C 1.992 178.214 176.300 -0.130 0.000 1.103 319 R CA 1.409 57.444 56.100 -0.109 0.000 0.983 319 R CB 0.068 30.139 30.300 -0.382 0.000 0.874 319 R HN 0.112 nan 8.270 nan 0.000 0.451 320 E N 0.112 120.260 120.200 -0.086 0.000 2.122 320 E HA -0.055 4.295 4.350 0.001 0.000 0.190 320 E C 1.937 178.492 176.600 -0.075 0.000 0.977 320 E CA 0.549 56.912 56.400 -0.061 0.000 0.820 320 E CB 0.081 29.805 29.700 0.040 0.000 0.770 320 E HN 0.317 nan 8.360 nan 0.000 0.462 321 L N 0.543 121.734 121.223 -0.052 0.000 2.093 321 L HA -0.145 4.196 4.340 0.001 0.000 0.208 321 L C 2.322 179.107 176.870 -0.142 0.000 1.085 321 L CA 1.171 55.952 54.840 -0.099 0.000 0.755 321 L CB -0.251 41.764 42.059 -0.073 0.000 0.904 321 L HN 0.060 nan 8.230 nan 0.000 0.435 322 K N -0.326 120.013 120.400 -0.102 0.000 2.097 322 K HA -0.208 4.113 4.320 0.001 0.000 0.206 322 K C 2.137 178.715 176.600 -0.038 0.000 1.049 322 K CA 1.301 57.559 56.287 -0.048 0.000 0.933 322 K CB -0.118 32.358 32.500 -0.040 0.000 0.717 322 K HN 0.391 nan 8.250 nan 0.000 0.442 323 Q N 0.709 120.452 119.800 -0.095 0.000 2.020 323 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 323 Q C 2.223 178.122 176.000 -0.168 0.000 0.982 323 Q CA 1.298 57.035 55.803 -0.110 0.000 0.838 323 Q CB -0.147 28.522 28.738 -0.116 0.000 0.899 323 Q HN 0.272 nan 8.270 nan 0.000 0.423 324 L N -0.745 120.296 121.223 -0.304 0.000 2.131 324 L HA -0.208 4.132 4.340 0.001 0.000 0.210 324 L C 2.301 178.834 176.870 -0.562 0.000 1.092 324 L CA 1.012 55.496 54.840 -0.594 0.000 0.759 324 L CB -0.394 40.978 42.059 -1.145 0.000 0.903 324 L HN 0.271 nan 8.230 nan 0.000 0.435 325 Y N 0.081 120.110 120.300 -0.452 0.000 2.314 325 Y HA -0.190 4.361 4.550 0.001 0.000 0.293 325 Y C 2.275 178.149 175.900 -0.044 0.000 1.129 325 Y CA 1.190 59.216 58.100 -0.123 0.000 1.201 325 Y CB 0.108 38.518 38.460 -0.083 0.000 0.999 325 Y HN 0.055 nan 8.280 nan 0.000 0.541 326 L N -0.502 120.703 121.223 -0.030 0.000 2.179 326 L HA -0.068 4.273 4.340 0.001 0.000 0.208 326 L C 2.272 179.095 176.870 -0.078 0.000 1.096 326 L CA 1.572 56.382 54.840 -0.051 0.000 0.779 326 L CB -0.271 41.778 42.059 -0.017 0.000 0.922 326 L HN 0.301 nan 8.230 nan 0.000 0.443 327 E N 0.200 120.349 120.200 -0.085 0.000 2.052 327 E HA -0.094 4.257 4.350 0.001 0.000 0.192 327 E C 1.092 177.671 176.600 -0.036 0.000 0.958 327 E CA -0.050 56.315 56.400 -0.059 0.000 0.835 327 E CB 0.014 29.679 29.700 -0.059 0.000 0.811 327 E HN 0.325 nan 8.360 nan 0.000 0.462 328 R N 0.289 120.784 120.500 -0.008 0.000 4.624 328 R HA 0.117 4.458 4.340 0.001 0.000 0.214 328 R C 0.733 177.121 176.300 0.147 0.000 2.026 328 R CA 0.424 56.593 56.100 0.116 0.000 1.676 328 R CB 0.430 30.901 30.300 0.284 0.000 1.291 328 R HN 0.317 nan 8.270 nan 0.000 0.739 329 V N -1.975 117.928 119.914 -0.018 0.000 5.547 329 V HA -0.008 4.112 4.120 0.001 0.000 0.110 329 V C 1.354 177.349 176.094 -0.165 0.000 1.177 329 V CA 0.326 62.554 62.300 -0.120 0.000 0.832 329 V CB -0.548 31.062 31.823 -0.355 0.000 1.026 329 V HN 0.062 nan 8.190 nan 0.000 0.686 330 L N 0.389 121.474 121.223 -0.230 0.000 2.650 330 L HA 0.638 4.979 4.340 0.001 0.000 0.235 330 L C 2.207 179.032 176.870 -0.075 0.000 1.149 330 L CA 2.456 57.211 54.840 -0.143 0.000 0.887 330 L CB -2.152 39.827 42.059 -0.133 0.000 1.021 330 L HN 2.276 nan 8.230 nan 0.000 0.441 331 K N -1.069 119.293 120.400 -0.063 0.000 2.927 331 K HA -0.033 4.288 4.320 0.001 0.000 0.265 331 K C 2.479 179.062 176.600 -0.028 0.000 1.037 331 K CA 2.173 58.440 56.287 -0.034 0.000 0.783 331 K CB -2.465 30.021 32.500 -0.023 0.000 1.211 331 K HN 2.611 nan 8.250 nan 0.000 0.470 332 G N -0.864 107.915 108.800 -0.034 0.000 2.699 332 G HA2 -0.096 3.865 3.960 0.001 0.000 0.198 332 G HA3 -0.096 3.865 3.960 0.001 0.000 0.198 332 G C -0.163 174.726 174.900 -0.019 0.000 1.033 332 G CA 0.692 45.777 45.100 -0.024 0.000 0.728 332 G HN 1.559 nan 8.290 nan 0.000 0.484 333 D N 2.801 123.191 120.400 -0.017 0.000 2.382 333 D HA 0.279 4.920 4.640 0.001 0.000 0.259 333 D C 1.961 178.259 176.300 -0.004 0.000 1.224 333 D CA 0.369 54.364 54.000 -0.009 0.000 0.894 333 D CB 1.489 42.286 40.800 -0.006 0.000 1.127 333 D HN 0.851 nan 8.370 nan 0.000 0.487 334 V N 1.275 121.189 119.914 0.000 0.000 2.453 334 V HA -0.178 3.943 4.120 0.001 0.000 0.247 334 V C 2.166 178.269 176.094 0.016 0.000 1.048 334 V CA 1.456 63.760 62.300 0.007 0.000 1.049 334 V CB -0.933 30.893 31.823 0.004 0.000 0.672 334 V HN 0.666 nan 8.190 nan 0.000 0.457 335 E N 1.617 121.825 120.200 0.014 0.000 2.273 335 E HA -0.257 4.094 4.350 0.001 0.000 0.198 335 E C 2.106 178.722 176.600 0.027 0.000 1.002 335 E CA 2.081 58.491 56.400 0.018 0.000 0.828 335 E CB -0.080 29.628 29.700 0.014 0.000 0.747 335 E HN 0.797 nan 8.360 nan 0.000 0.491 336 K N 0.697 121.115 120.400 0.030 0.000 2.426 336 K HA 0.101 4.422 4.320 0.001 0.000 0.193 336 K C 1.806 178.452 176.600 0.076 0.000 1.028 336 K CA 0.333 56.648 56.287 0.046 0.000 1.047 336 K CB -0.492 32.030 32.500 0.036 0.000 0.821 336 K HN 0.192 nan 8.250 nan 0.000 0.513 337 L N 1.041 122.306 121.223 0.070 0.000 2.017 337 L HA -0.218 4.122 4.340 0.001 0.000 0.208 337 L C 2.842 179.762 176.870 0.084 0.000 1.073 337 L CA 2.170 57.071 54.840 0.101 0.000 0.745 337 L CB -0.376 41.724 42.059 0.068 0.000 0.894 337 L HN 0.601 nan 8.230 nan 0.000 0.432 338 S N 0.334 116.066 115.700 0.053 0.000 2.381 338 S HA -0.338 4.133 4.470 0.001 0.000 0.230 338 S C 2.264 176.888 174.600 0.040 0.000 1.052 338 S CA 2.010 60.233 58.200 0.038 0.000 1.068 338 S CB -0.981 62.237 63.200 0.029 0.000 0.918 338 S HN 0.506 nan 8.310 nan 0.000 0.448 339 K N 1.003 121.436 120.400 0.055 0.000 2.209 339 K HA 0.218 4.539 4.320 0.001 0.000 0.204 339 K C 1.298 177.933 176.600 0.058 0.000 1.048 339 K CA 1.223 57.545 56.287 0.057 0.000 0.940 339 K CB -2.084 30.457 32.500 0.069 0.000 0.729 339 K HN 0.970 nan 8.250 nan 0.000 0.451 340 F N 2.393 122.388 119.950 0.074 0.000 2.504 340 F HA 0.503 5.031 4.527 0.001 0.000 0.365 340 F C 0.984 176.735 175.800 -0.083 0.000 1.140 340 F CA -0.457 57.541 58.000 -0.004 0.000 1.077 340 F CB -1.777 37.218 39.000 -0.008 0.000 1.106 340 F HN 0.632 nan 8.300 nan 0.000 0.578 341 K N 3.857 124.218 120.400 -0.064 0.000 2.234 341 K HA 0.762 5.083 4.320 0.001 0.000 0.282 341 K C -0.443 176.105 176.600 -0.087 0.000 1.039 341 K CA -0.003 56.255 56.287 -0.048 0.000 0.928 341 K CB 1.413 33.914 32.500 0.002 0.000 1.039 341 K HN 1.732 nan 8.250 nan 0.000 0.470 342 I N 1.180 121.701 120.570 -0.081 0.000 2.710 342 I HA 0.366 4.537 4.170 0.001 0.000 0.283 342 I C -1.520 174.570 176.117 -0.045 0.000 1.355 342 I CA -0.474 60.776 61.300 -0.084 0.000 1.094 342 I CB 1.192 39.069 38.000 -0.206 0.000 1.365 342 I HN 0.774 nan 8.210 nan 0.000 0.435 343 R N 7.412 127.899 120.500 -0.021 0.000 2.574 343 R HA 0.621 4.962 4.340 0.001 0.000 0.288 343 R C -1.269 175.030 176.300 -0.003 0.000 1.004 343 R CA -0.784 55.308 56.100 -0.014 0.000 0.895 343 R CB 2.432 32.718 30.300 -0.023 0.000 1.191 343 R HN 0.551 nan 8.270 nan 0.000 0.444 344 I N 2.917 123.498 120.570 0.017 0.000 2.312 344 I HA 0.166 4.337 4.170 0.001 0.000 0.291 344 I C 0.812 176.943 176.117 0.023 0.000 1.031 344 I CA -0.233 61.088 61.300 0.034 0.000 1.293 344 I CB 1.441 39.477 38.000 0.061 0.000 1.403 344 I HN 0.679 nan 8.210 nan 0.000 0.484 345 E N 3.674 123.882 120.200 0.014 0.000 2.328 345 E HA 0.361 4.711 4.350 0.001 0.000 0.265 345 E C 0.152 176.768 176.600 0.027 0.000 1.057 345 E CA 0.250 56.656 56.400 0.010 0.000 0.916 345 E CB 0.230 29.932 29.700 0.004 0.000 0.993 345 E HN 0.810 nan 8.360 nan 0.000 0.446 346 D N 4.337 124.751 120.400 0.024 0.000 2.943 346 D HA 0.472 5.113 4.640 0.001 0.000 0.347 346 D C -1.874 174.438 176.300 0.021 0.000 1.305 346 D CA -0.905 53.113 54.000 0.030 0.000 0.870 346 D CB -0.055 40.767 40.800 0.037 0.000 1.081 346 D HN 0.463 nan 8.370 nan 0.000 0.492 347 P HA 0.128 nan 4.420 nan 0.000 0.269 347 P C -1.461 175.845 177.300 0.011 0.000 1.205 347 P CA -0.623 62.485 63.100 0.014 0.000 0.780 347 P CB 0.643 32.353 31.700 0.017 0.000 0.858 348 P HA -0.084 nan 4.420 nan 0.000 0.217 348 P C 0.798 178.099 177.300 0.003 0.000 1.150 348 P CA 1.667 64.770 63.100 0.004 0.000 0.832 348 P CB 0.093 31.795 31.700 0.003 0.000 0.787 349 R N -0.528 119.975 120.500 0.004 0.000 2.893 349 R HA 0.796 5.137 4.340 0.001 0.000 0.223 349 R C 0.403 176.704 176.300 0.002 0.000 1.433 349 R CA -0.194 55.907 56.100 0.002 0.000 1.063 349 R CB -0.273 30.029 30.300 0.003 0.000 1.758 349 R HN -0.034 nan 8.270 nan 0.000 0.524 350 R N 0.000 120.500 120.500 0.000 0.000 2.786 350 R HA 0.000 4.341 4.340 0.001 0.000 0.208 350 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 350 R CB 0.000 30.302 30.300 0.003 0.000 0.687 350 R HN 0.000 nan 8.270 nan 0.000 0.535