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 1u2v_1_B DATA FIRST_RESID 147 DATA SEQUENCE YAQGLLTGVV VDSGDGVTHI CPVYEGFSLP HLTRRLDIAG RDITRYLIKL DATA SEQUENCE LLLRGYAFNH SADFETVRMI KEKLCYVGYN IEQEQKLALE TTVLVESYTL DATA SEQUENCE PDGRIIKVGG ERFEAPEALF QPHLINVEGV GVAELLFNTI QAADIDTRSE DATA SEQUENCE FYKHIVLSGG STMYPGLPSR LERELKQLYL ERVLKGDVEK LSKFKIRIED DATA SEQUENCE PPRR 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 147 Y HA 0.000 nan 4.550 nan 0.000 0.201 147 Y C 0.000 175.916 175.900 0.027 0.000 1.272 147 Y CA 0.000 58.115 58.100 0.026 0.000 1.940 147 Y CB 0.000 38.470 38.460 0.017 0.000 1.050 148 A N 0.997 123.832 122.820 0.025 0.000 1.944 148 A HA -0.209 4.112 4.320 0.001 0.000 0.222 148 A C 1.961 179.561 177.584 0.026 0.000 1.237 148 A CA 4.356 56.406 52.037 0.022 0.000 0.668 148 A CB -1.553 17.460 19.000 0.021 0.000 0.830 148 A HN 1.979 nan 8.150 nan 0.000 0.471 149 Q N -1.629 118.192 119.800 0.036 0.000 2.482 149 Q HA 0.380 4.720 4.340 0.001 0.000 0.209 149 Q C 1.775 177.805 176.000 0.050 0.000 0.961 149 Q CA 1.332 57.160 55.803 0.042 0.000 0.945 149 Q CB -1.303 27.467 28.738 0.053 0.000 1.012 149 Q HN 2.431 nan 8.270 nan 0.000 0.515 150 G N -0.178 108.647 108.800 0.041 0.000 2.212 150 G HA2 -0.162 3.799 3.960 0.001 0.000 0.255 150 G HA3 -0.162 3.799 3.960 0.001 0.000 0.255 150 G C -0.059 174.869 174.900 0.047 0.000 1.062 150 G CA 0.274 45.396 45.100 0.036 0.000 0.815 150 G HN 0.554 nan 8.290 nan 0.000 0.497 151 L N -1.068 120.188 121.223 0.055 0.000 2.334 151 L HA 0.784 5.124 4.340 0.001 0.000 0.276 151 L C 1.629 178.515 176.870 0.026 0.000 1.014 151 L CA -0.254 54.623 54.840 0.062 0.000 0.815 151 L CB 1.460 43.593 42.059 0.124 0.000 1.268 151 L HN 0.271 nan 8.230 nan 0.000 0.428 152 L N 1.333 122.551 121.223 -0.008 0.000 2.577 152 L HA 0.282 4.622 4.340 0.001 0.000 0.225 152 L C 0.949 177.806 176.870 -0.022 0.000 1.053 152 L CA 0.871 55.689 54.840 -0.037 0.000 0.866 152 L CB 0.205 42.208 42.059 -0.093 0.000 1.132 152 L HN 0.654 nan 8.230 nan 0.000 0.486 153 T N -0.973 113.577 114.554 -0.007 0.000 2.879 153 T HA 0.750 5.101 4.350 0.001 0.000 0.290 153 T C -0.284 174.534 174.700 0.197 0.000 0.993 153 T CA 0.266 62.432 62.100 0.109 0.000 0.975 153 T CB 1.067 69.974 68.868 0.065 0.000 0.981 153 T HN 1.830 nan 8.240 nan 0.000 0.439 154 G N 1.873 110.920 108.800 0.412 0.000 2.340 154 G HA2 0.512 4.473 3.960 0.001 0.000 0.299 154 G HA3 0.512 4.473 3.960 0.001 0.000 0.299 154 G C -1.952 173.086 174.900 0.230 0.000 1.291 154 G CA -0.318 45.053 45.100 0.452 0.000 0.841 154 G HN 0.961 nan 8.290 nan 0.000 0.500 155 V N 0.196 120.152 119.914 0.071 0.000 2.487 155 V HA 0.592 4.713 4.120 0.001 0.000 0.298 155 V C -0.139 175.949 176.094 -0.009 0.000 1.028 155 V CA -0.741 61.487 62.300 -0.120 0.000 0.860 155 V CB 1.466 33.132 31.823 -0.263 0.000 0.991 155 V HN 0.665 nan 8.190 nan 0.000 0.427 156 V N 5.531 125.436 119.914 -0.016 0.000 2.370 156 V HA 0.356 4.477 4.120 0.001 0.000 0.279 156 V C 0.009 176.114 176.094 0.018 0.000 1.029 156 V CA -0.515 61.796 62.300 0.018 0.000 0.870 156 V CB 1.723 33.559 31.823 0.022 0.000 0.984 156 V HN 0.625 nan 8.190 nan 0.000 0.451 157 V N 4.719 124.654 119.914 0.035 0.000 2.333 157 V HA 0.369 4.489 4.120 0.001 0.000 0.274 157 V C -0.132 175.987 176.094 0.043 0.000 1.028 157 V CA -0.265 62.059 62.300 0.039 0.000 0.851 157 V CB 1.307 33.158 31.823 0.048 0.000 1.000 157 V HN 0.860 nan 8.190 nan 0.000 0.456 158 D N 3.327 123.756 120.400 0.048 0.000 2.408 158 D HA 0.398 5.039 4.640 0.001 0.000 0.243 158 D C -0.926 175.388 176.300 0.024 0.000 1.075 158 D CA -0.023 54.005 54.000 0.046 0.000 0.832 158 D CB 2.205 43.045 40.800 0.067 0.000 1.162 158 D HN 0.463 nan 8.370 nan 0.000 0.515 159 S N 2.176 117.885 115.700 0.017 0.000 2.707 159 S HA 0.720 5.191 4.470 0.001 0.000 0.303 159 S C -0.039 174.565 174.600 0.006 0.000 1.132 159 S CA -0.503 57.698 58.200 0.001 0.000 1.046 159 S CB 0.951 64.162 63.200 0.019 0.000 1.004 159 S HN 0.535 nan 8.310 nan 0.000 0.483 160 G N 1.625 110.422 108.800 -0.005 0.000 2.990 160 G HA2 0.518 4.479 3.960 0.001 0.000 0.208 160 G HA3 0.518 4.479 3.960 0.001 0.000 0.208 160 G C 0.627 175.534 174.900 0.012 0.000 1.334 160 G CA 0.159 45.261 45.100 0.004 0.000 1.024 160 G HN 0.650 nan 8.290 nan 0.000 0.574 161 D N -1.411 119.001 120.400 0.019 0.000 2.269 161 D HA 0.205 4.846 4.640 0.001 0.000 0.208 161 D C 1.887 178.207 176.300 0.034 0.000 0.963 161 D CA 1.768 55.791 54.000 0.039 0.000 0.864 161 D CB -0.133 40.694 40.800 0.045 0.000 0.936 161 D HN 0.657 nan 8.370 nan 0.000 0.505 162 G N -1.659 107.145 108.800 0.007 0.000 2.728 162 G HA2 0.428 4.389 3.960 0.001 0.000 0.203 162 G HA3 0.428 4.389 3.960 0.001 0.000 0.203 162 G C 0.322 175.196 174.900 -0.044 0.000 1.073 162 G CA 0.929 46.024 45.100 -0.008 0.000 0.778 162 G HN 0.805 nan 8.290 nan 0.000 0.553 163 V N -0.430 119.435 119.914 -0.081 0.000 3.242 163 V HA 0.686 4.807 4.120 0.001 0.000 0.298 163 V C -1.638 174.319 176.094 -0.228 0.000 1.352 163 V CA -0.461 61.733 62.300 -0.176 0.000 1.052 163 V CB 2.105 33.767 31.823 -0.267 0.000 1.101 163 V HN -0.002 nan 8.190 nan 0.000 0.446 164 T N 2.997 117.380 114.554 -0.285 0.000 2.809 164 T HA 0.658 5.009 4.350 0.001 0.000 0.284 164 T C -1.159 173.380 174.700 -0.267 0.000 0.992 164 T CA -0.102 61.871 62.100 -0.212 0.000 0.957 164 T CB 0.557 69.356 68.868 -0.115 0.000 0.942 164 T HN 0.780 nan 8.240 nan 0.000 0.439 165 H N 1.435 120.496 119.070 -0.014 0.000 2.572 165 H HA 0.566 5.123 4.556 0.001 0.000 0.359 165 H C -0.368 174.945 175.328 -0.025 0.000 1.134 165 H CA -0.943 55.093 56.048 -0.020 0.000 1.187 165 H CB 1.747 31.498 29.762 -0.018 0.000 1.597 165 H HN 0.426 nan 8.280 nan 0.000 0.524 166 I N 3.277 123.913 120.570 0.110 0.000 2.428 166 I HA 0.171 4.342 4.170 0.001 0.000 0.279 166 I C -0.565 175.537 176.117 -0.026 0.000 1.040 166 I CA -0.451 60.864 61.300 0.024 0.000 1.171 166 I CB 0.493 38.495 38.000 0.004 0.000 1.312 166 I HN 0.548 nan 8.210 nan 0.000 0.470 167 C N 6.860 126.139 119.300 -0.036 0.000 2.168 167 C HA 0.379 4.840 4.460 0.001 0.000 0.333 167 C C -2.144 172.773 174.990 -0.122 0.000 1.106 167 C CA -1.762 57.209 59.018 -0.079 0.000 1.574 167 C CB -0.816 26.892 27.740 -0.054 0.000 2.055 167 C HN 0.409 nan 8.230 nan 0.000 0.473 168 P HA 0.441 nan 4.420 nan 0.000 0.275 168 P C -0.654 176.590 177.300 -0.094 0.000 1.228 168 P CA 0.007 62.916 63.100 -0.318 0.000 0.786 168 P CB 0.849 32.265 31.700 -0.474 0.000 0.927 169 V N 3.111 123.068 119.914 0.071 0.000 2.733 169 V HA 0.308 4.429 4.120 0.001 0.000 0.306 169 V C -1.379 174.959 176.094 0.407 0.000 1.084 169 V CA -0.553 61.861 62.300 0.189 0.000 0.905 169 V CB 1.852 33.741 31.823 0.110 0.000 1.010 169 V HN 0.381 nan 8.190 nan 0.000 0.424 170 Y N 4.087 124.482 120.300 0.158 0.000 2.328 170 Y HA 0.384 4.934 4.550 0.001 0.000 0.333 170 Y C 1.098 177.017 175.900 0.031 0.000 0.958 170 Y CA -1.424 56.732 58.100 0.095 0.000 1.167 170 Y CB 1.312 39.814 38.460 0.071 0.000 1.151 170 Y HN 0.985 nan 8.280 nan 0.000 0.470 171 E N 2.767 122.730 120.200 -0.395 0.000 2.186 171 E HA -0.279 4.072 4.350 0.001 0.000 0.219 171 E C 0.579 177.052 176.600 -0.212 0.000 1.380 171 E CA 1.116 57.282 56.400 -0.389 0.000 0.712 171 E CB -1.398 27.906 29.700 -0.660 0.000 1.120 171 E HN 0.996 nan 8.360 nan 0.000 0.354 172 G N -1.012 107.732 108.800 -0.092 0.000 4.426 172 G HA2 0.306 4.267 3.960 0.001 0.000 0.182 172 G HA3 0.306 4.267 3.960 0.001 0.000 0.182 172 G C -0.071 174.826 174.900 -0.005 0.000 1.373 172 G CA -0.045 45.027 45.100 -0.047 0.000 0.879 172 G HN 0.879 nan 8.290 nan 0.000 0.294 173 F N 1.313 121.276 119.950 0.021 0.000 2.726 173 F HA 0.870 5.398 4.527 0.001 0.000 0.324 173 F C 0.886 176.712 175.800 0.044 0.000 1.140 173 F CA -0.173 57.843 58.000 0.027 0.000 0.964 173 F CB 0.784 39.797 39.000 0.021 0.000 1.399 173 F HN 0.975 nan 8.300 nan 0.000 0.491 174 S N -0.226 115.483 115.700 0.015 0.000 2.617 174 S HA 0.641 5.111 4.470 0.001 0.000 0.255 174 S C -0.437 174.143 174.600 -0.033 0.000 1.318 174 S CA 0.196 58.389 58.200 -0.012 0.000 0.978 174 S CB 0.477 63.651 63.200 -0.044 0.000 0.961 174 S HN 1.295 nan 8.310 nan 0.000 0.582 175 L N -0.084 121.060 121.223 -0.132 0.000 2.502 175 L HA 0.324 4.665 4.340 0.001 0.000 0.249 175 L C -2.349 174.252 176.870 -0.448 0.000 1.446 175 L CA -1.601 53.034 54.840 -0.342 0.000 0.887 175 L CB 1.212 42.998 42.059 -0.456 0.000 1.126 175 L HN 0.435 nan 8.230 nan 0.000 0.509 176 P HA -0.247 nan 4.420 nan 0.000 0.219 176 P C 1.135 178.379 177.300 -0.092 0.000 1.147 176 P CA 1.868 64.895 63.100 -0.120 0.000 0.821 176 P CB 0.026 31.707 31.700 -0.033 0.000 0.771 177 H N -2.521 116.543 119.070 -0.009 0.000 2.395 177 H HA 0.039 4.596 4.556 0.002 0.000 0.299 177 H C 1.788 177.107 175.328 -0.015 0.000 1.070 177 H CA 0.713 56.756 56.048 -0.010 0.000 1.356 177 H CB -1.282 28.477 29.762 -0.005 0.000 1.401 177 H HN 0.106 nan 8.280 nan 0.000 0.524 178 L N 0.636 121.737 121.223 -0.204 0.000 2.270 178 L HA 0.053 4.394 4.340 0.001 0.000 0.210 178 L C 0.481 177.289 176.870 -0.103 0.000 1.104 178 L CA 0.159 54.939 54.840 -0.100 0.000 0.804 178 L CB -0.225 41.750 42.059 -0.139 0.000 0.937 178 L HN 0.195 nan 8.230 nan 0.000 0.450 179 T N 2.236 116.707 114.554 -0.138 0.000 2.891 179 T HA 0.017 4.368 4.350 0.001 0.000 0.296 179 T C 0.382 175.057 174.700 -0.042 0.000 1.025 179 T CA 0.366 62.405 62.100 -0.101 0.000 1.149 179 T CB 0.258 69.050 68.868 -0.127 0.000 1.007 179 T HN 0.125 nan 8.240 nan 0.000 0.528 180 R N 1.855 122.353 120.500 -0.003 0.000 2.930 180 R HA 0.662 5.003 4.340 0.001 0.000 0.257 180 R C -0.275 176.107 176.300 0.135 0.000 1.107 180 R CA -0.981 55.145 56.100 0.043 0.000 0.999 180 R CB 1.812 32.127 30.300 0.025 0.000 1.209 180 R HN 0.599 nan 8.270 nan 0.000 0.486 181 R N 0.769 121.340 120.500 0.118 0.000 2.651 181 R HA 0.474 4.815 4.340 0.001 0.000 0.278 181 R C -1.375 174.927 176.300 0.004 0.000 1.010 181 R CA -0.590 55.581 56.100 0.119 0.000 0.896 181 R CB 1.608 32.009 30.300 0.168 0.000 1.211 181 R HN 0.512 nan 8.270 nan 0.000 0.456 182 L N 3.816 125.001 121.223 -0.064 0.000 2.325 182 L HA 0.347 4.688 4.340 0.001 0.000 0.281 182 L C -0.702 176.115 176.870 -0.088 0.000 1.004 182 L CA -0.629 54.170 54.840 -0.069 0.000 0.823 182 L CB 1.879 43.889 42.059 -0.081 0.000 1.236 182 L HN 0.766 nan 8.230 nan 0.000 0.415 183 D N 4.562 124.925 120.400 -0.061 0.000 2.856 183 D HA 0.196 4.837 4.640 0.001 0.000 0.242 183 D C -0.419 175.848 176.300 -0.055 0.000 1.226 183 D CA 0.353 54.319 54.000 -0.056 0.000 0.855 183 D CB -0.145 40.633 40.800 -0.036 0.000 1.065 183 D HN 0.144 nan 8.370 nan 0.000 0.462 184 I N -0.484 120.047 120.570 -0.066 0.000 2.586 184 I HA 0.646 4.817 4.170 0.001 0.000 0.288 184 I C -1.286 174.803 176.117 -0.047 0.000 1.147 184 I CA -0.576 60.690 61.300 -0.056 0.000 1.047 184 I CB 1.047 39.002 38.000 -0.075 0.000 1.244 184 I HN 0.009 nan 8.210 nan 0.000 0.429 185 A N 4.838 127.650 122.820 -0.012 0.000 3.201 185 A HA 0.744 5.065 4.320 0.001 0.000 0.303 185 A C 0.961 178.584 177.584 0.065 0.000 1.173 185 A CA -0.116 51.929 52.037 0.014 0.000 0.621 185 A CB -0.351 18.642 19.000 -0.012 0.000 1.468 185 A HN 1.108 nan 8.150 nan 0.000 0.632 186 G N 0.003 108.850 108.800 0.077 0.000 2.631 186 G HA2 -0.280 3.681 3.960 0.001 0.000 0.219 186 G HA3 -0.280 3.681 3.960 0.001 0.000 0.219 186 G C 1.391 176.370 174.900 0.130 0.000 1.214 186 G CA 1.658 46.820 45.100 0.104 0.000 0.785 186 G HN 0.759 nan 8.290 nan 0.000 0.596 187 R N 0.382 120.974 120.500 0.152 0.000 2.103 187 R HA -0.070 4.271 4.340 0.001 0.000 0.242 187 R C 2.362 178.803 176.300 0.236 0.000 1.142 187 R CA 1.589 57.849 56.100 0.266 0.000 0.960 187 R CB -0.391 30.022 30.300 0.187 0.000 0.858 187 R HN 0.378 nan 8.270 nan 0.000 0.439 188 D N 0.652 121.133 120.400 0.136 0.000 2.104 188 D HA -0.166 4.475 4.640 0.001 0.000 0.194 188 D C 1.995 178.367 176.300 0.120 0.000 0.994 188 D CA 1.281 55.343 54.000 0.104 0.000 0.830 188 D CB -0.165 40.658 40.800 0.038 0.000 0.959 188 D HN 0.267 nan 8.370 nan 0.000 0.452 189 I N 1.075 121.712 120.570 0.112 0.000 2.179 189 I HA -0.226 3.945 4.170 0.001 0.000 0.242 189 I C 2.482 178.642 176.117 0.071 0.000 1.088 189 I CA 1.049 62.418 61.300 0.116 0.000 1.357 189 I CB -0.482 37.589 38.000 0.118 0.000 1.051 189 I HN -0.050 nan 8.210 nan 0.000 0.409 190 T N 0.305 114.867 114.554 0.014 0.000 2.759 190 T HA -0.221 4.130 4.350 0.001 0.000 0.269 190 T C 2.048 176.653 174.700 -0.159 0.000 1.042 190 T CA 1.323 63.316 62.100 -0.178 0.000 1.140 190 T CB -0.282 68.352 68.868 -0.390 0.000 0.864 190 T HN 0.288 nan 8.240 nan 0.000 0.455 191 R N -0.562 119.984 120.500 0.077 0.000 2.066 191 R HA -0.111 4.230 4.340 0.001 0.000 0.232 191 R C 2.312 178.748 176.300 0.227 0.000 1.131 191 R CA 1.244 57.484 56.100 0.234 0.000 0.955 191 R CB -0.413 30.076 30.300 0.315 0.000 0.851 191 R HN 0.381 nan 8.270 nan 0.000 0.432 192 Y N 1.188 121.505 120.300 0.029 0.000 2.224 192 Y HA -0.206 4.345 4.550 0.001 0.000 0.289 192 Y C 1.885 177.761 175.900 -0.040 0.000 1.146 192 Y CA 1.061 59.162 58.100 0.002 0.000 1.182 192 Y CB -0.534 37.911 38.460 -0.025 0.000 0.983 192 Y HN 0.101 nan 8.280 nan 0.000 0.524 193 L N 0.302 121.471 121.223 -0.090 0.000 2.042 193 L HA -0.210 4.131 4.340 0.001 0.000 0.210 193 L C 2.307 179.070 176.870 -0.178 0.000 1.076 193 L CA 1.689 56.387 54.840 -0.238 0.000 0.749 193 L CB -0.936 40.980 42.059 -0.239 0.000 0.893 193 L HN 0.275 nan 8.230 nan 0.000 0.432 194 I N -0.523 119.970 120.570 -0.127 0.000 2.208 194 I HA -0.357 3.813 4.170 0.001 0.000 0.245 194 I C 2.590 178.707 176.117 0.000 0.000 1.097 194 I CA 1.736 62.975 61.300 -0.102 0.000 1.363 194 I CB -0.425 37.462 38.000 -0.189 0.000 1.051 194 I HN 0.347 nan 8.210 nan 0.000 0.413 195 K N 1.396 121.842 120.400 0.077 0.000 2.025 195 K HA -0.170 4.151 4.320 0.001 0.000 0.207 195 K C 2.210 178.825 176.600 0.026 0.000 1.049 195 K CA 1.347 57.706 56.287 0.120 0.000 0.933 195 K CB -0.090 32.554 32.500 0.241 0.000 0.714 195 K HN 0.241 nan 8.250 nan 0.000 0.438 196 L N 1.067 122.228 121.223 -0.103 0.000 2.042 196 L HA -0.200 4.141 4.340 0.001 0.000 0.210 196 L C 2.387 179.214 176.870 -0.071 0.000 1.076 196 L CA 1.090 55.825 54.840 -0.175 0.000 0.749 196 L CB -0.342 41.481 42.059 -0.393 0.000 0.893 196 L HN 0.228 nan 8.230 nan 0.000 0.432 197 L N -0.849 120.367 121.223 -0.012 0.000 2.275 197 L HA -0.191 4.150 4.340 0.001 0.000 0.215 197 L C 2.431 179.388 176.870 0.145 0.000 1.119 197 L CA 0.374 55.293 54.840 0.131 0.000 0.790 197 L CB -0.279 41.925 42.059 0.243 0.000 0.919 197 L HN 0.276 nan 8.230 nan 0.000 0.443 198 L N -0.060 121.213 121.223 0.084 0.000 2.072 198 L HA -0.140 4.201 4.340 0.001 0.000 0.205 198 L C 2.139 179.007 176.870 -0.003 0.000 1.079 198 L CA 1.649 56.517 54.840 0.046 0.000 0.752 198 L CB -0.283 41.809 42.059 0.055 0.000 0.906 198 L HN 0.112 nan 8.230 nan 0.000 0.436 199 L N -0.533 120.688 121.223 -0.004 0.000 2.549 199 L HA -0.059 4.282 4.340 0.001 0.000 0.229 199 L C 2.006 178.843 176.870 -0.056 0.000 1.158 199 L CA 0.338 55.164 54.840 -0.024 0.000 0.842 199 L CB -0.550 41.500 42.059 -0.016 0.000 0.952 199 L HN 0.250 nan 8.230 nan 0.000 0.452 200 R N -0.055 120.407 120.500 -0.064 0.000 2.362 200 R HA 0.162 4.503 4.340 0.001 0.000 0.227 200 R C 1.190 177.299 176.300 -0.319 0.000 0.905 200 R CA 0.745 56.771 56.100 -0.123 0.000 1.067 200 R CB 0.767 31.054 30.300 -0.021 0.000 1.078 200 R HN 0.397 nan 8.270 nan 0.000 0.516 201 G N 0.464 109.098 108.800 -0.277 0.000 2.179 201 G HA2 -0.251 3.709 3.960 0.001 0.000 0.220 201 G HA3 -0.251 3.709 3.960 0.001 0.000 0.220 201 G C -0.529 174.101 174.900 -0.450 0.000 0.990 201 G CA -0.348 44.525 45.100 -0.379 0.000 0.646 201 G HN 0.243 nan 8.290 nan 0.000 0.517 202 Y N 0.794 121.030 120.300 -0.107 0.000 2.388 202 Y HA 0.683 5.234 4.550 0.002 0.000 0.328 202 Y C 0.474 176.204 175.900 -0.282 0.000 0.963 202 Y CA -0.934 57.018 58.100 -0.247 0.000 1.240 202 Y CB 1.651 39.991 38.460 -0.200 0.000 1.118 202 Y HN 0.478 nan 8.280 nan 0.000 0.484 203 A N 4.942 127.648 122.820 -0.190 0.000 2.366 203 A HA 0.634 4.955 4.320 0.001 0.000 0.322 203 A C -1.077 176.378 177.584 -0.215 0.000 1.397 203 A CA -0.374 51.586 52.037 -0.128 0.000 0.984 203 A CB -0.572 18.387 19.000 -0.069 0.000 1.149 203 A HN 0.571 nan 8.150 nan 0.000 0.540 204 F N 1.364 121.293 119.950 -0.034 0.000 2.404 204 F HA 0.298 4.826 4.527 0.001 0.000 0.339 204 F C 0.818 176.561 175.800 -0.096 0.000 1.105 204 F CA -0.390 57.572 58.000 -0.063 0.000 1.087 204 F CB 1.321 40.258 39.000 -0.105 0.000 1.143 204 F HN 0.678 nan 8.300 nan 0.000 0.491 205 N N 1.739 120.526 118.700 0.144 0.000 2.513 205 N HA 0.001 4.742 4.740 0.001 0.000 0.268 205 N C 1.160 176.732 175.510 0.104 0.000 1.180 205 N CA 0.023 53.138 53.050 0.107 0.000 0.948 205 N CB 0.456 39.012 38.487 0.115 0.000 1.083 205 N HN 0.524 nan 8.380 nan 0.000 0.455 206 H N 1.280 120.449 119.070 0.164 0.000 2.456 206 H HA -0.067 4.490 4.556 0.001 0.000 0.296 206 H C 0.925 176.388 175.328 0.225 0.000 1.079 206 H CA 1.425 57.598 56.048 0.207 0.000 1.322 206 H CB 0.444 30.301 29.762 0.159 0.000 1.388 206 H HN 0.502 nan 8.280 nan 0.000 0.538 207 S N -0.125 115.720 115.700 0.242 0.000 2.517 207 S HA 0.123 4.594 4.470 0.001 0.000 0.228 207 S C 2.411 177.101 174.600 0.149 0.000 1.060 207 S CA 0.367 58.660 58.200 0.154 0.000 0.937 207 S CB -0.007 63.248 63.200 0.092 0.000 0.840 207 S HN 0.437 nan 8.310 nan 0.000 0.546 208 A N 1.803 124.702 122.820 0.131 0.000 1.978 208 A HA -0.128 4.193 4.320 0.001 0.000 0.220 208 A C 1.271 178.932 177.584 0.128 0.000 1.170 208 A CA 1.643 53.748 52.037 0.114 0.000 0.636 208 A CB -0.301 18.759 19.000 0.099 0.000 0.810 208 A HN 0.425 nan 8.150 nan 0.000 0.448 209 D N -2.691 117.799 120.400 0.150 0.000 2.469 209 D HA 0.123 4.764 4.640 0.001 0.000 0.213 209 D C 0.989 177.312 176.300 0.038 0.000 1.135 209 D CA -0.322 53.745 54.000 0.112 0.000 0.834 209 D CB -0.090 40.827 40.800 0.193 0.000 1.009 209 D HN 0.344 nan 8.370 nan 0.000 0.507 210 F N 2.813 122.749 119.950 -0.023 0.000 2.085 210 F HA -0.292 4.236 4.527 0.001 0.000 0.299 210 F C 2.221 177.982 175.800 -0.066 0.000 1.096 210 F CA 1.724 59.699 58.000 -0.041 0.000 1.227 210 F CB 0.338 39.342 39.000 0.007 0.000 0.983 210 F HN -0.170 nan 8.300 nan 0.000 0.482 211 E N -0.458 119.823 120.200 0.136 0.000 2.077 211 E HA -0.164 4.187 4.350 0.001 0.000 0.193 211 E C 2.264 178.818 176.600 -0.077 0.000 0.989 211 E CA 1.830 58.260 56.400 0.049 0.000 0.800 211 E CB -0.922 28.828 29.700 0.083 0.000 0.746 211 E HN 0.408 nan 8.360 nan 0.000 0.452 212 T N 1.154 115.648 114.554 -0.099 0.000 2.708 212 T HA -0.099 4.252 4.350 0.001 0.000 0.266 212 T C 2.116 176.607 174.700 -0.349 0.000 1.037 212 T CA 1.303 63.313 62.100 -0.150 0.000 1.146 212 T CB -0.248 68.554 68.868 -0.109 0.000 0.865 212 T HN -0.018 nan 8.240 nan 0.000 0.435 213 V N 1.430 121.037 119.914 -0.511 0.000 2.626 213 V HA -0.091 4.030 4.120 0.001 0.000 0.252 213 V C 2.547 178.351 176.094 -0.483 0.000 1.067 213 V CA 1.385 63.303 62.300 -0.637 0.000 1.081 213 V CB -0.647 30.749 31.823 -0.712 0.000 0.686 213 V HN 0.365 nan 8.190 nan 0.000 0.468 214 R N -0.132 120.118 120.500 -0.417 0.000 2.075 214 R HA -0.092 4.249 4.340 0.001 0.000 0.232 214 R C 2.285 178.473 176.300 -0.186 0.000 1.126 214 R CA 1.550 57.474 56.100 -0.295 0.000 0.963 214 R CB -0.192 29.983 30.300 -0.208 0.000 0.858 214 R HN 0.387 nan 8.270 nan 0.000 0.435 215 M N 0.214 119.720 119.600 -0.157 0.000 2.213 215 M HA -0.135 4.346 4.480 0.001 0.000 0.263 215 M C 2.101 178.335 176.300 -0.110 0.000 1.062 215 M CA 1.444 56.703 55.300 -0.068 0.000 1.105 215 M CB -0.074 32.541 32.600 0.026 0.000 1.385 215 M HN 0.209 nan 8.290 nan 0.000 0.417 216 I N -0.176 120.183 120.570 -0.352 0.000 2.252 216 I HA -0.289 3.882 4.170 0.001 0.000 0.245 216 I C 2.559 178.521 176.117 -0.259 0.000 1.102 216 I CA 1.158 62.119 61.300 -0.565 0.000 1.385 216 I CB -0.453 37.038 38.000 -0.848 0.000 1.064 216 I HN 0.287 nan 8.210 nan 0.000 0.414 217 K N 1.367 121.641 120.400 -0.211 0.000 2.026 217 K HA -0.230 4.091 4.320 0.001 0.000 0.208 217 K C 1.954 178.562 176.600 0.014 0.000 1.048 217 K CA 1.771 58.011 56.287 -0.079 0.000 0.929 217 K CB -0.046 32.412 32.500 -0.070 0.000 0.713 217 K HN 0.298 nan 8.250 nan 0.000 0.439 218 E N 0.178 120.361 120.200 -0.029 0.000 2.153 218 E HA -0.193 4.158 4.350 0.001 0.000 0.194 218 E C 1.996 178.606 176.600 0.017 0.000 0.988 218 E CA 1.172 57.556 56.400 -0.026 0.000 0.811 218 E CB 0.111 29.787 29.700 -0.041 0.000 0.746 218 E HN 0.249 nan 8.360 nan 0.000 0.466 219 K N -0.059 120.364 120.400 0.039 0.000 2.166 219 K HA -0.058 4.262 4.320 0.001 0.000 0.201 219 K C 1.361 178.022 176.600 0.102 0.000 1.052 219 K CA 0.592 56.928 56.287 0.082 0.000 0.969 219 K CB 0.352 32.944 32.500 0.153 0.000 0.761 219 K HN 0.015 nan 8.250 nan 0.000 0.459 220 L N 0.417 121.694 121.223 0.089 0.000 2.642 220 L HA 0.207 4.548 4.340 0.001 0.000 0.233 220 L C 0.310 177.294 176.870 0.190 0.000 1.077 220 L CA 0.228 55.142 54.840 0.124 0.000 0.879 220 L CB 0.057 42.158 42.059 0.070 0.000 1.151 220 L HN 0.117 nan 8.230 nan 0.000 0.495 221 C N 0.555 119.953 119.300 0.164 0.000 2.604 221 C HA 0.443 4.904 4.460 0.001 0.000 0.396 221 C C 0.184 175.411 174.990 0.396 0.000 1.282 221 C CA -0.384 58.741 59.018 0.178 0.000 2.292 221 C CB -0.637 27.194 27.740 0.151 0.000 2.633 221 C HN 0.488 nan 8.230 nan 0.000 0.620 222 Y N -1.127 119.278 120.300 0.176 0.000 2.689 222 Y HA 0.698 5.249 4.550 0.001 0.000 0.333 222 Y C -1.195 174.754 175.900 0.083 0.000 1.208 222 Y CA -1.352 56.872 58.100 0.206 0.000 1.055 222 Y CB 0.332 38.891 38.460 0.165 0.000 1.304 222 Y HN 0.281 nan 8.280 nan 0.000 0.455 223 V N 2.204 122.294 119.914 0.294 0.000 2.439 223 V HA 0.650 4.770 4.120 0.001 0.000 0.282 223 V C 0.666 176.872 176.094 0.188 0.000 1.039 223 V CA -0.055 62.316 62.300 0.119 0.000 0.913 223 V CB 1.148 33.069 31.823 0.163 0.000 0.983 223 V HN 1.056 nan 8.190 nan 0.000 0.460 224 G N 2.094 110.897 108.800 0.006 0.000 2.467 224 G HA2 0.222 4.183 3.960 0.001 0.000 0.257 224 G HA3 0.222 4.183 3.960 0.001 0.000 0.257 224 G C -0.049 174.822 174.900 -0.049 0.000 1.227 224 G CA 0.011 45.091 45.100 -0.033 0.000 0.835 224 G HN 0.767 nan 8.290 nan 0.000 0.556 225 Y N 1.764 121.989 120.300 -0.124 0.000 2.301 225 Y HA 0.185 4.736 4.550 0.001 0.000 0.295 225 Y C 0.914 176.720 175.900 -0.157 0.000 1.126 225 Y CA 0.705 58.724 58.100 -0.134 0.000 1.154 225 Y CB 0.696 39.107 38.460 -0.082 0.000 1.075 225 Y HN 0.470 nan 8.280 nan 0.000 0.534 226 N N 1.013 119.646 118.700 -0.110 0.000 2.617 226 N HA 0.144 4.885 4.740 0.001 0.000 0.263 226 N C 0.466 175.869 175.510 -0.178 0.000 1.074 226 N CA -0.048 52.893 53.050 -0.182 0.000 0.841 226 N CB 0.472 38.919 38.487 -0.068 0.000 1.221 226 N HN 0.194 nan 8.380 nan 0.000 0.529 227 I N 1.740 122.190 120.570 -0.200 0.000 2.248 227 I HA -0.261 3.910 4.170 0.001 0.000 0.248 227 I C 2.099 178.126 176.117 -0.149 0.000 1.107 227 I CA 1.257 62.436 61.300 -0.201 0.000 1.373 227 I CB -0.696 37.245 38.000 -0.098 0.000 1.055 227 I HN 0.683 nan 8.210 nan 0.000 0.418 228 E N 0.613 120.755 120.200 -0.096 0.000 2.118 228 E HA -0.302 4.049 4.350 0.001 0.000 0.195 228 E C 2.174 178.736 176.600 -0.062 0.000 0.992 228 E CA 1.468 57.834 56.400 -0.056 0.000 0.804 228 E CB 0.034 29.708 29.700 -0.043 0.000 0.741 228 E HN 0.366 nan 8.360 nan 0.000 0.458 229 Q N 0.364 120.114 119.800 -0.084 0.000 2.083 229 Q HA -0.128 4.213 4.340 0.001 0.000 0.198 229 Q C 1.887 177.819 176.000 -0.114 0.000 0.969 229 Q CA 1.490 57.251 55.803 -0.069 0.000 0.838 229 Q CB 0.100 28.813 28.738 -0.042 0.000 0.900 229 Q HN 0.268 nan 8.270 nan 0.000 0.436 230 E N -0.021 120.027 120.200 -0.253 0.000 2.077 230 E HA -0.190 4.161 4.350 0.001 0.000 0.193 230 E C 1.927 178.382 176.600 -0.241 0.000 0.989 230 E CA 0.957 57.070 56.400 -0.479 0.000 0.800 230 E CB -0.113 28.776 29.700 -1.352 0.000 0.746 230 E HN 0.424 nan 8.360 nan 0.000 0.452 231 Q N 0.869 120.608 119.800 -0.102 0.000 2.096 231 Q HA -0.120 4.220 4.340 0.001 0.000 0.204 231 Q C 2.113 178.167 176.000 0.091 0.000 0.982 231 Q CA 1.154 57.039 55.803 0.138 0.000 0.850 231 Q CB -0.283 28.522 28.738 0.112 0.000 0.901 231 Q HN 0.272 nan 8.270 nan 0.000 0.422 232 K N 0.235 120.653 120.400 0.031 0.000 2.097 232 K HA -0.067 4.254 4.320 0.001 0.000 0.206 232 K C 2.204 178.830 176.600 0.044 0.000 1.049 232 K CA 0.735 57.040 56.287 0.031 0.000 0.933 232 K CB -0.097 32.409 32.500 0.010 0.000 0.717 232 K HN 0.151 nan 8.250 nan 0.000 0.442 233 L N -0.118 121.131 121.223 0.044 0.000 2.201 233 L HA -0.141 4.200 4.340 0.001 0.000 0.212 233 L C 2.376 179.310 176.870 0.106 0.000 1.105 233 L CA 0.837 55.715 54.840 0.064 0.000 0.775 233 L CB -0.334 41.760 42.059 0.059 0.000 0.913 233 L HN 0.216 nan 8.230 nan 0.000 0.440 234 A N -0.254 122.660 122.820 0.156 0.000 1.935 234 A HA -0.013 4.308 4.320 0.001 0.000 0.214 234 A C 2.138 179.782 177.584 0.100 0.000 1.178 234 A CA 0.795 52.932 52.037 0.168 0.000 0.640 234 A CB -0.297 18.859 19.000 0.260 0.000 0.825 234 A HN 0.324 nan 8.150 nan 0.000 0.447 235 L N -1.090 120.185 121.223 0.086 0.000 2.209 235 L HA -0.013 4.328 4.340 0.001 0.000 0.207 235 L C 2.198 179.094 176.870 0.043 0.000 1.094 235 L CA 1.053 55.927 54.840 0.057 0.000 0.790 235 L CB -0.236 41.854 42.059 0.051 0.000 0.932 235 L HN 0.407 nan 8.230 nan 0.000 0.447 236 E N -0.975 119.251 120.200 0.044 0.000 2.364 236 E HA 0.013 4.364 4.350 0.001 0.000 0.196 236 E C 0.760 177.379 176.600 0.033 0.000 0.990 236 E CA 0.545 56.965 56.400 0.033 0.000 0.886 236 E CB 0.598 30.314 29.700 0.027 0.000 0.866 236 E HN 0.454 nan 8.360 nan 0.000 0.493 237 T N -2.333 112.246 114.554 0.042 0.000 2.693 237 T HA 0.280 4.631 4.350 0.001 0.000 0.278 237 T C 0.689 175.417 174.700 0.047 0.000 0.994 237 T CA -0.192 61.931 62.100 0.039 0.000 1.033 237 T CB 1.655 70.546 68.868 0.038 0.000 1.342 237 T HN -0.067 nan 8.240 nan 0.000 0.538 238 T N -1.512 113.068 114.554 0.044 0.000 3.111 238 T HA 0.203 4.554 4.350 0.001 0.000 0.284 238 T C 1.855 176.588 174.700 0.054 0.000 0.983 238 T CA 0.465 62.595 62.100 0.049 0.000 0.900 238 T CB -0.463 68.429 68.868 0.040 0.000 1.132 238 T HN 0.933 nan 8.240 nan 0.000 0.531 239 V N -0.422 119.524 119.914 0.053 0.000 2.720 239 V HA 0.051 4.172 4.120 0.001 0.000 0.256 239 V C 1.878 178.014 176.094 0.070 0.000 1.082 239 V CA 1.022 63.352 62.300 0.050 0.000 1.101 239 V CB -1.032 30.813 31.823 0.037 0.000 0.693 239 V HN 0.368 nan 8.190 nan 0.000 0.479 240 L N 0.196 121.479 121.223 0.101 0.000 2.446 240 L HA 0.282 4.623 4.340 0.001 0.000 0.219 240 L C 1.099 178.042 176.870 0.121 0.000 1.116 240 L CA 0.432 55.360 54.840 0.146 0.000 0.844 240 L CB -0.347 41.840 42.059 0.214 0.000 0.970 240 L HN 0.231 nan 8.230 nan 0.000 0.457 241 V N 1.266 121.234 119.914 0.090 0.000 2.479 241 V HA 0.108 4.229 4.120 0.001 0.000 0.281 241 V C 0.338 176.476 176.094 0.073 0.000 1.031 241 V CA -0.237 62.110 62.300 0.077 0.000 1.038 241 V CB 0.393 32.256 31.823 0.066 0.000 0.981 241 V HN 0.153 nan 8.190 nan 0.000 0.478 242 E N 2.485 122.732 120.200 0.078 0.000 2.288 242 E HA 0.510 4.861 4.350 0.001 0.000 0.268 242 E C -0.759 175.891 176.600 0.084 0.000 0.885 242 E CA -0.549 55.897 56.400 0.078 0.000 0.767 242 E CB 2.315 32.070 29.700 0.091 0.000 1.220 242 E HN 0.578 nan 8.360 nan 0.000 0.427 243 S N 1.175 116.920 115.700 0.074 0.000 2.585 243 S HA 0.441 4.912 4.470 0.001 0.000 0.277 243 S C -0.891 173.775 174.600 0.111 0.000 1.241 243 S CA -0.436 57.808 58.200 0.073 0.000 1.041 243 S CB 0.495 63.718 63.200 0.037 0.000 0.987 243 S HN 0.433 nan 8.310 nan 0.000 0.512 244 Y N 1.352 121.632 120.300 -0.034 0.000 2.332 244 Y HA 0.292 4.842 4.550 0.001 0.000 0.325 244 Y C -0.551 175.322 175.900 -0.046 0.000 1.054 244 Y CA -0.519 57.555 58.100 -0.043 0.000 1.119 244 Y CB 1.048 39.470 38.460 -0.063 0.000 1.168 244 Y HN 0.568 nan 8.280 nan 0.000 0.439 245 T N 7.162 121.513 114.554 -0.338 0.000 2.737 245 T HA 0.378 4.729 4.350 0.001 0.000 0.296 245 T C 0.319 174.939 174.700 -0.134 0.000 0.922 245 T CA -0.268 61.722 62.100 -0.183 0.000 1.079 245 T CB -0.019 68.735 68.868 -0.189 0.000 0.892 245 T HN 0.486 nan 8.240 nan 0.000 0.514 246 L N 5.767 127.036 121.223 0.076 0.000 2.476 246 L HA 0.217 4.558 4.340 0.001 0.000 0.255 246 L C -0.541 176.370 176.870 0.069 0.000 1.218 246 L CA -1.934 53.001 54.840 0.159 0.000 0.819 246 L CB 0.207 42.372 42.059 0.177 0.000 1.119 246 L HN 0.391 nan 8.230 nan 0.000 0.485 247 P HA -0.188 nan 4.420 nan 0.000 0.218 247 P C 0.515 177.834 177.300 0.033 0.000 1.148 247 P CA 1.362 64.490 63.100 0.046 0.000 0.822 247 P CB -0.101 31.634 31.700 0.058 0.000 0.784 248 D N -1.482 118.943 120.400 0.043 0.000 2.336 248 D HA 0.093 4.734 4.640 0.001 0.000 0.229 248 D C 1.480 177.791 176.300 0.018 0.000 1.061 248 D CA 0.653 54.671 54.000 0.029 0.000 0.875 248 D CB -0.729 40.091 40.800 0.033 0.000 0.904 248 D HN 0.309 nan 8.370 nan 0.000 0.525 249 G N -0.020 108.788 108.800 0.013 0.000 2.258 249 G HA2 -0.306 3.655 3.960 0.001 0.000 0.233 249 G HA3 -0.306 3.655 3.960 0.001 0.000 0.233 249 G C 0.436 175.340 174.900 0.005 0.000 1.006 249 G CA -0.140 44.961 45.100 0.002 0.000 0.620 249 G HN 0.458 nan 8.290 nan 0.000 0.511 250 R N 0.270 120.781 120.500 0.018 0.000 2.643 250 R HA 0.520 4.861 4.340 0.001 0.000 0.270 250 R C 0.232 176.545 176.300 0.022 0.000 1.061 250 R CA 0.314 56.427 56.100 0.022 0.000 1.107 250 R CB 0.441 30.757 30.300 0.026 0.000 0.999 250 R HN 0.367 nan 8.270 nan 0.000 0.460 251 I N 4.532 125.115 120.570 0.021 0.000 2.404 251 I HA 0.373 4.543 4.170 0.001 0.000 0.293 251 I C 0.284 176.410 176.117 0.015 0.000 0.992 251 I CA -0.727 60.585 61.300 0.019 0.000 1.149 251 I CB 1.385 39.395 38.000 0.017 0.000 1.315 251 I HN 0.533 nan 8.210 nan 0.000 0.446 252 I N 2.668 123.222 120.570 -0.026 0.000 2.910 252 I HA 0.631 4.801 4.170 0.001 0.000 0.310 252 I C -0.949 175.158 176.117 -0.018 0.000 1.043 252 I CA -0.924 60.281 61.300 -0.160 0.000 1.053 252 I CB 1.975 39.546 38.000 -0.716 0.000 1.242 252 I HN 0.309 nan 8.210 nan 0.000 0.452 253 K N 3.587 124.035 120.400 0.079 0.000 2.274 253 K HA 0.591 4.912 4.320 0.001 0.000 0.262 253 K C -1.233 175.439 176.600 0.121 0.000 0.961 253 K CA -0.667 55.690 56.287 0.117 0.000 0.833 253 K CB 2.361 34.948 32.500 0.146 0.000 1.102 253 K HN 0.549 nan 8.250 nan 0.000 0.436 254 V N 1.825 121.779 119.914 0.068 0.000 2.448 254 V HA 0.585 4.706 4.120 0.001 0.000 0.295 254 V C 0.689 176.806 176.094 0.038 0.000 1.025 254 V CA -0.528 61.793 62.300 0.035 0.000 0.859 254 V CB 1.528 33.336 31.823 -0.026 0.000 0.988 254 V HN 0.980 nan 8.190 nan 0.000 0.431 255 G N 2.741 111.548 108.800 0.013 0.000 2.844 255 G HA2 0.420 4.381 3.960 0.001 0.000 0.204 255 G HA3 0.420 4.381 3.960 0.001 0.000 0.204 255 G C 1.232 176.105 174.900 -0.045 0.000 1.815 255 G CA 0.493 45.608 45.100 0.024 0.000 0.739 255 G HN 0.861 nan 8.290 nan 0.000 0.807 256 G N 1.403 110.147 108.800 -0.094 0.000 2.475 256 G HA2 -0.191 3.770 3.960 0.001 0.000 0.220 256 G HA3 -0.191 3.770 3.960 0.001 0.000 0.220 256 G C 1.476 175.916 174.900 -0.766 0.000 1.125 256 G CA 1.733 46.623 45.100 -0.351 0.000 0.755 256 G HN 0.584 nan 8.290 nan 0.000 0.565 257 E N 1.155 121.082 120.200 -0.456 0.000 2.331 257 E HA -0.172 4.179 4.350 0.001 0.000 0.199 257 E C 2.230 178.545 176.600 -0.475 0.000 1.008 257 E CA 0.685 56.800 56.400 -0.475 0.000 0.843 257 E CB -0.502 29.016 29.700 -0.304 0.000 0.761 257 E HN 0.465 nan 8.360 nan 0.000 0.507 258 R N 0.259 120.532 120.500 -0.378 0.000 2.105 258 R HA -0.115 4.225 4.340 0.001 0.000 0.239 258 R C 2.296 178.318 176.300 -0.463 0.000 1.135 258 R CA 2.056 57.993 56.100 -0.271 0.000 0.967 258 R CB -0.490 29.791 30.300 -0.031 0.000 0.861 258 R HN 0.452 nan 8.270 nan 0.000 0.442 259 F N -1.159 118.453 119.950 -0.564 0.000 2.717 259 F HA 0.339 4.867 4.527 0.002 0.000 0.295 259 F C 1.444 177.029 175.800 -0.358 0.000 1.117 259 F CA -0.376 57.207 58.000 -0.694 0.000 1.361 259 F CB 0.028 38.558 39.000 -0.783 0.000 1.112 259 F HN -0.195 nan 8.300 nan 0.000 0.594 260 E N 1.513 121.264 120.200 -0.748 0.000 2.072 260 E HA -0.058 4.293 4.350 0.001 0.000 0.190 260 E C 2.454 178.896 176.600 -0.264 0.000 0.982 260 E CA 0.961 57.090 56.400 -0.451 0.000 0.803 260 E CB -0.186 29.145 29.700 -0.616 0.000 0.755 260 E HN 0.496 nan 8.360 nan 0.000 0.453 261 A N 1.863 124.461 122.820 -0.370 0.000 1.883 261 A HA -0.117 4.204 4.320 0.001 0.000 0.217 261 A C -0.333 177.235 177.584 -0.027 0.000 1.186 261 A CA 1.275 53.166 52.037 -0.243 0.000 0.624 261 A CB -1.442 17.402 19.000 -0.261 0.000 0.822 261 A HN 0.137 nan 8.150 nan 0.000 0.444 262 P HA -0.055 nan 4.420 nan 0.000 0.226 262 P C 1.057 178.346 177.300 -0.017 0.000 1.153 262 P CA 1.230 64.172 63.100 -0.264 0.000 0.777 262 P CB 0.085 31.378 31.700 -0.677 0.000 0.794 263 E N 0.524 120.765 120.200 0.068 0.000 2.333 263 E HA -0.136 4.215 4.350 0.001 0.000 0.198 263 E C 1.841 178.537 176.600 0.160 0.000 1.007 263 E CA 0.937 57.444 56.400 0.179 0.000 0.845 263 E CB -1.012 28.774 29.700 0.144 0.000 0.766 263 E HN 0.071 nan 8.360 nan 0.000 0.507 264 A N 0.291 123.169 122.820 0.095 0.000 1.978 264 A HA -0.170 4.151 4.320 0.001 0.000 0.220 264 A C 2.124 179.668 177.584 -0.066 0.000 1.170 264 A CA 1.298 53.314 52.037 -0.034 0.000 0.636 264 A CB -0.645 18.322 19.000 -0.054 0.000 0.810 264 A HN 0.381 nan 8.150 nan 0.000 0.448 265 L N -2.285 118.898 121.223 -0.066 0.000 2.191 265 L HA -0.155 4.186 4.340 0.001 0.000 0.212 265 L C 1.966 178.576 176.870 -0.434 0.000 1.103 265 L CA 1.171 55.853 54.840 -0.263 0.000 0.769 265 L CB -0.324 41.508 42.059 -0.378 0.000 0.908 265 L HN 0.472 nan 8.230 nan 0.000 0.438 266 F N -1.430 118.495 119.950 -0.042 0.000 2.717 266 F HA 0.140 4.668 4.527 0.001 0.000 0.295 266 F C 0.861 176.630 175.800 -0.051 0.000 1.117 266 F CA -0.020 57.961 58.000 -0.032 0.000 1.361 266 F CB 0.384 39.368 39.000 -0.026 0.000 1.112 266 F HN -0.045 nan 8.300 nan 0.000 0.594 267 Q N 0.189 120.008 119.800 0.030 0.000 3.090 267 Q HA 0.192 4.533 4.340 0.001 0.000 0.241 267 Q C -2.192 173.653 176.000 -0.259 0.000 0.958 267 Q CA -1.586 54.140 55.803 -0.128 0.000 0.715 267 Q CB 1.633 30.230 28.738 -0.234 0.000 1.298 267 Q HN -0.026 nan 8.270 nan 0.000 0.468 268 P HA -0.263 nan 4.420 nan 0.000 0.216 268 P C 0.990 178.204 177.300 -0.144 0.000 1.153 268 P CA 1.614 64.637 63.100 -0.129 0.000 0.858 268 P CB 0.094 31.762 31.700 -0.054 0.000 0.789 269 H N -0.570 118.469 119.070 -0.051 0.000 2.431 269 H HA -0.156 4.401 4.556 0.002 0.000 0.297 269 H C 1.744 177.019 175.328 -0.088 0.000 1.115 269 H CA 1.284 57.300 56.048 -0.054 0.000 1.277 269 H CB -1.761 27.985 29.762 -0.026 0.000 1.372 269 H HN 0.068 nan 8.280 nan 0.000 0.516 270 L N 0.310 121.221 121.223 -0.519 0.000 2.089 270 L HA -0.173 4.168 4.340 0.001 0.000 0.213 270 L C 1.965 178.603 176.870 -0.387 0.000 1.079 270 L CA 1.980 56.609 54.840 -0.352 0.000 0.758 270 L CB -0.454 41.361 42.059 -0.405 0.000 0.891 270 L HN 0.603 nan 8.230 nan 0.000 0.433 271 I N -3.856 116.468 120.570 -0.411 0.000 3.816 271 I HA 0.233 4.404 4.170 0.001 0.000 0.334 271 I C -0.118 175.900 176.117 -0.164 0.000 1.551 271 I CA -0.342 60.729 61.300 -0.381 0.000 1.153 271 I CB 0.064 37.802 38.000 -0.436 0.000 1.197 271 I HN 0.164 nan 8.210 nan 0.000 0.439 272 N N 0.462 119.109 118.700 -0.088 0.000 2.747 272 N HA -0.118 4.623 4.740 0.001 0.000 0.249 272 N C -0.331 175.163 175.510 -0.027 0.000 1.107 272 N CA 0.608 53.640 53.050 -0.030 0.000 0.707 272 N CB -1.522 36.948 38.487 -0.028 0.000 1.054 272 N HN 0.371 nan 8.380 nan 0.000 0.555 273 V N 0.398 120.291 119.914 -0.034 0.000 2.630 273 V HA 0.290 4.410 4.120 0.001 0.000 0.305 273 V C 0.803 176.896 176.094 -0.001 0.000 1.046 273 V CA -0.617 61.666 62.300 -0.027 0.000 0.934 273 V CB 2.439 34.231 31.823 -0.050 0.000 1.003 273 V HN 0.077 nan 8.190 nan 0.000 0.451 274 E N 1.362 121.563 120.200 0.001 0.000 2.280 274 E HA 0.655 5.006 4.350 0.001 0.000 0.264 274 E C 0.378 176.985 176.600 0.012 0.000 1.064 274 E CA 0.458 56.866 56.400 0.013 0.000 0.900 274 E CB 1.602 31.308 29.700 0.009 0.000 1.123 274 E HN 1.086 nan 8.360 nan 0.000 0.418 275 G N -0.557 108.256 108.800 0.023 0.000 2.610 275 G HA2 -0.143 3.818 3.960 0.001 0.000 0.304 275 G HA3 -0.143 3.818 3.960 0.001 0.000 0.304 275 G C -0.320 174.600 174.900 0.034 0.000 1.309 275 G CA -0.548 44.566 45.100 0.024 0.000 0.906 275 G HN 0.743 nan 8.290 nan 0.000 0.521 276 V N -1.270 118.665 119.914 0.034 0.000 3.336 276 V HA 0.970 5.091 4.120 0.001 0.000 0.314 276 V C 1.335 177.440 176.094 0.018 0.000 1.088 276 V CA 0.367 62.693 62.300 0.043 0.000 1.033 276 V CB 1.064 32.924 31.823 0.062 0.000 1.181 276 V HN 2.365 nan 8.190 nan 0.000 0.449 277 G N -1.252 107.563 108.800 0.024 0.000 2.528 277 G HA2 0.404 4.365 3.960 0.001 0.000 0.289 277 G HA3 0.404 4.365 3.960 0.001 0.000 0.289 277 G C 0.691 175.549 174.900 -0.071 0.000 1.192 277 G CA 0.011 45.089 45.100 -0.037 0.000 0.921 277 G HN 1.181 nan 8.290 nan 0.000 0.512 278 V N 1.128 120.910 119.914 -0.220 0.000 2.370 278 V HA -0.253 3.868 4.120 0.001 0.000 0.252 278 V C 2.921 178.979 176.094 -0.061 0.000 1.068 278 V CA 3.348 65.531 62.300 -0.194 0.000 1.061 278 V CB -0.782 30.826 31.823 -0.358 0.000 0.656 278 V HN 0.867 nan 8.190 nan 0.000 0.455 279 A N -0.918 121.899 122.820 -0.005 0.000 1.855 279 A HA -0.242 4.079 4.320 0.001 0.000 0.215 279 A C 2.230 179.926 177.584 0.188 0.000 1.191 279 A CA 1.812 53.949 52.037 0.167 0.000 0.613 279 A CB -0.744 18.442 19.000 0.310 0.000 0.829 279 A HN 0.689 nan 8.150 nan 0.000 0.442 280 E N -0.370 119.923 120.200 0.155 0.000 2.118 280 E HA -0.183 4.168 4.350 0.001 0.000 0.195 280 E C 1.941 178.675 176.600 0.224 0.000 0.992 280 E CA 1.079 57.589 56.400 0.184 0.000 0.804 280 E CB -0.181 29.592 29.700 0.122 0.000 0.741 280 E HN 0.606 nan 8.360 nan 0.000 0.458 281 L N 0.406 121.710 121.223 0.135 0.000 2.027 281 L HA -0.168 4.173 4.340 0.001 0.000 0.206 281 L C 2.499 179.441 176.870 0.121 0.000 1.074 281 L CA 0.904 55.806 54.840 0.102 0.000 0.745 281 L CB -0.265 41.820 42.059 0.044 0.000 0.898 281 L HN 0.290 nan 8.230 nan 0.000 0.433 282 L N -0.379 120.924 121.223 0.134 0.000 2.013 282 L HA -0.290 4.051 4.340 0.001 0.000 0.212 282 L C 2.287 179.292 176.870 0.224 0.000 1.073 282 L CA 2.021 56.947 54.840 0.144 0.000 0.753 282 L CB -1.004 41.152 42.059 0.162 0.000 0.890 282 L HN 0.303 nan 8.230 nan 0.000 0.432 283 F N 0.921 120.970 119.950 0.165 0.000 2.043 283 F HA -0.300 4.227 4.527 0.001 0.000 0.297 283 F C 2.283 178.192 175.800 0.183 0.000 1.121 283 F CA 2.443 60.587 58.000 0.238 0.000 1.199 283 F CB -0.825 38.293 39.000 0.197 0.000 0.968 283 F HN 0.324 nan 8.300 nan 0.000 0.478 284 N N -0.947 117.817 118.700 0.106 0.000 2.104 284 N HA -0.209 4.532 4.740 0.001 0.000 0.190 284 N C 1.654 177.115 175.510 -0.081 0.000 1.024 284 N CA 1.886 54.912 53.050 -0.040 0.000 0.853 284 N CB -0.412 38.124 38.487 0.083 0.000 1.008 284 N HN 0.321 nan 8.380 nan 0.000 0.424 285 T N 1.487 116.022 114.554 -0.031 0.000 2.665 285 T HA -0.121 4.230 4.350 0.001 0.000 0.268 285 T C 1.968 176.600 174.700 -0.113 0.000 1.035 285 T CA 0.954 63.017 62.100 -0.062 0.000 1.151 285 T CB -0.244 68.585 68.868 -0.064 0.000 0.862 285 T HN 0.214 nan 8.240 nan 0.000 0.438 286 I N 0.749 121.236 120.570 -0.137 0.000 2.252 286 I HA -0.135 4.036 4.170 0.001 0.000 0.245 286 I C 2.778 178.783 176.117 -0.186 0.000 1.102 286 I CA 0.991 62.180 61.300 -0.184 0.000 1.385 286 I CB -0.359 37.487 38.000 -0.257 0.000 1.064 286 I HN 0.156 nan 8.210 nan 0.000 0.414 287 Q N 0.633 120.272 119.800 -0.268 0.000 2.291 287 Q HA -0.036 4.305 4.340 0.001 0.000 0.205 287 Q C 1.922 177.841 176.000 -0.135 0.000 0.970 287 Q CA 1.219 56.873 55.803 -0.248 0.000 0.876 287 Q CB -0.229 28.242 28.738 -0.445 0.000 0.935 287 Q HN 0.505 nan 8.270 nan 0.000 0.455 288 A N -0.110 122.648 122.820 -0.104 0.000 2.327 288 A HA 0.489 4.810 4.320 0.001 0.000 0.228 288 A C 0.624 178.201 177.584 -0.013 0.000 1.275 288 A CA 0.432 52.441 52.037 -0.048 0.000 0.875 288 A CB -0.110 18.872 19.000 -0.031 0.000 0.925 288 A HN 0.181 nan 8.150 nan 0.000 0.493 289 A N -0.624 122.190 122.820 -0.010 0.000 2.387 289 A HA 0.589 4.910 4.320 0.001 0.000 0.303 289 A C -0.926 176.654 177.584 -0.008 0.000 1.145 289 A CA -0.785 51.275 52.037 0.039 0.000 0.801 289 A CB 0.302 19.390 19.000 0.146 0.000 1.342 289 A HN 0.232 nan 8.150 nan 0.000 0.440 290 D N 1.360 121.739 120.400 -0.036 0.000 2.854 290 D HA -0.036 4.605 4.640 0.001 0.000 0.243 290 D C 0.993 177.230 176.300 -0.105 0.000 1.243 290 D CA 0.333 54.272 54.000 -0.101 0.000 0.883 290 D CB 0.033 40.713 40.800 -0.200 0.000 1.145 290 D HN 0.318 nan 8.370 nan 0.000 0.555 291 I N 1.897 122.427 120.570 -0.068 0.000 3.102 291 I HA -0.169 4.002 4.170 0.001 0.000 0.278 291 I C 0.997 177.083 176.117 -0.052 0.000 1.316 291 I CA 1.132 62.405 61.300 -0.046 0.000 1.425 291 I CB -0.577 37.408 38.000 -0.025 0.000 1.073 291 I HN 0.318 nan 8.210 nan 0.000 0.503 292 D N -0.435 119.908 120.400 -0.094 0.000 2.422 292 D HA 0.005 4.646 4.640 0.001 0.000 0.218 292 D C 1.969 178.179 176.300 -0.150 0.000 1.047 292 D CA 0.914 54.858 54.000 -0.093 0.000 0.885 292 D CB 0.284 41.033 40.800 -0.085 0.000 1.035 292 D HN 0.328 nan 8.370 nan 0.000 0.502 293 T N -2.360 112.034 114.554 -0.267 0.000 3.069 293 T HA 0.253 4.604 4.350 0.001 0.000 0.252 293 T C 1.668 176.084 174.700 -0.473 0.000 1.053 293 T CA -0.278 61.555 62.100 -0.446 0.000 0.964 293 T CB 0.583 68.959 68.868 -0.820 0.000 1.005 293 T HN -0.117 nan 8.240 nan 0.000 0.532 294 R N 1.487 121.847 120.500 -0.233 0.000 2.088 294 R HA -0.036 4.305 4.340 0.001 0.000 0.232 294 R C 2.767 179.014 176.300 -0.088 0.000 1.136 294 R CA 1.838 57.848 56.100 -0.150 0.000 0.926 294 R CB -0.641 29.609 30.300 -0.083 0.000 0.837 294 R HN 0.313 nan 8.270 nan 0.000 0.429 295 S N 0.570 116.289 115.700 0.032 0.000 2.392 295 S HA -0.222 4.249 4.470 0.001 0.000 0.232 295 S C 1.769 176.436 174.600 0.112 0.000 1.041 295 S CA 1.631 59.918 58.200 0.143 0.000 1.026 295 S CB -0.262 63.013 63.200 0.125 0.000 0.845 295 S HN 0.286 nan 8.310 nan 0.000 0.465 296 E N 0.881 121.070 120.200 -0.019 0.000 2.051 296 E HA -0.082 4.268 4.350 0.001 0.000 0.192 296 E C 1.610 178.265 176.600 0.092 0.000 0.991 296 E CA 1.407 57.773 56.400 -0.055 0.000 0.799 296 E CB -0.426 29.147 29.700 -0.213 0.000 0.748 296 E HN 0.639 nan 8.360 nan 0.000 0.449 297 F N -0.823 119.140 119.950 0.021 0.000 2.031 297 F HA -0.250 4.278 4.527 0.002 0.000 0.295 297 F C 2.196 178.093 175.800 0.162 0.000 1.133 297 F CA 1.193 59.216 58.000 0.038 0.000 1.188 297 F CB -0.596 38.342 39.000 -0.103 0.000 0.974 297 F HN 0.103 nan 8.300 nan 0.000 0.473 298 Y N 0.809 121.302 120.300 0.322 0.000 2.062 298 Y HA -0.356 4.195 4.550 0.001 0.000 0.276 298 Y C 2.275 178.228 175.900 0.088 0.000 1.189 298 Y CA 1.513 59.716 58.100 0.172 0.000 1.130 298 Y CB -0.460 38.066 38.460 0.110 0.000 0.959 298 Y HN 0.115 nan 8.280 nan 0.000 0.499 299 K N -0.077 120.500 120.400 0.294 0.000 2.551 299 K HA -0.042 4.278 4.320 0.001 0.000 0.192 299 K C -0.711 175.930 176.600 0.069 0.000 1.027 299 K CA 0.905 57.282 56.287 0.149 0.000 1.059 299 K CB -0.226 32.367 32.500 0.154 0.000 0.831 299 K HN 0.403 nan 8.250 nan 0.000 0.508 300 H N 0.675 119.830 119.070 0.142 0.000 2.712 300 H HA 0.380 4.937 4.556 0.001 0.000 0.226 300 H C -1.195 174.217 175.328 0.140 0.000 1.422 300 H CA -0.501 55.626 56.048 0.132 0.000 1.270 300 H CB 0.208 30.058 29.762 0.147 0.000 1.891 300 H HN 0.066 nan 8.280 nan 0.000 0.518 301 I N 1.192 121.859 120.570 0.162 0.000 2.331 301 I HA 0.288 4.459 4.170 0.001 0.000 0.292 301 I C -0.347 175.823 176.117 0.089 0.000 0.998 301 I CA -0.916 60.464 61.300 0.133 0.000 1.267 301 I CB 1.724 39.807 38.000 0.139 0.000 1.386 301 I HN 0.102 nan 8.210 nan 0.000 0.476 302 V N 7.880 127.843 119.914 0.081 0.000 2.531 302 V HA 0.434 4.555 4.120 0.001 0.000 0.301 302 V C -0.603 175.525 176.094 0.057 0.000 1.034 302 V CA -0.664 61.674 62.300 0.063 0.000 0.865 302 V CB 1.745 33.606 31.823 0.064 0.000 0.995 302 V HN 0.388 nan 8.190 nan 0.000 0.424 303 L N 5.183 126.439 121.223 0.055 0.000 2.395 303 L HA 0.683 5.024 4.340 0.001 0.000 0.269 303 L C 0.336 177.231 176.870 0.043 0.000 1.133 303 L CA 0.591 55.464 54.840 0.054 0.000 0.812 303 L CB 1.206 43.304 42.059 0.065 0.000 1.125 303 L HN 0.842 nan 8.230 nan 0.000 0.452 304 S N 0.736 116.459 115.700 0.040 0.000 2.533 304 S HA 0.845 5.316 4.470 0.001 0.000 0.271 304 S C -0.563 174.053 174.600 0.026 0.000 1.143 304 S CA 0.258 58.476 58.200 0.031 0.000 0.891 304 S CB 1.640 64.860 63.200 0.032 0.000 1.105 304 S HN 1.343 nan 8.310 nan 0.000 0.468 305 G N 1.686 110.496 108.800 0.016 0.000 2.587 305 G HA2 0.243 4.203 3.960 0.001 0.000 0.686 305 G HA3 0.243 4.203 3.960 0.001 0.000 0.686 305 G C 0.673 175.566 174.900 -0.011 0.000 1.236 305 G CA -0.036 45.069 45.100 0.008 0.000 0.820 305 G HN 1.554 nan 8.290 nan 0.000 0.645 306 G N -0.321 108.465 108.800 -0.023 0.000 2.418 306 G HA2 0.061 4.022 3.960 0.001 0.000 0.217 306 G HA3 0.061 4.022 3.960 0.001 0.000 0.217 306 G C 1.849 176.680 174.900 -0.116 0.000 1.158 306 G CA 1.889 46.952 45.100 -0.061 0.000 0.771 306 G HN 1.481 nan 8.290 nan 0.000 0.545 307 S N 0.279 115.944 115.700 -0.058 0.000 2.720 307 S HA 0.037 4.507 4.470 0.001 0.000 0.222 307 S C 1.859 176.493 174.600 0.057 0.000 0.958 307 S CA 1.145 59.331 58.200 -0.024 0.000 0.943 307 S CB -0.110 63.154 63.200 0.107 0.000 0.779 307 S HN 0.661 nan 8.310 nan 0.000 0.526 308 T N -1.964 112.594 114.554 0.007 0.000 3.129 308 T HA 0.357 4.708 4.350 0.001 0.000 0.267 308 T C 0.978 175.707 174.700 0.049 0.000 1.018 308 T CA -0.258 61.891 62.100 0.081 0.000 0.903 308 T CB -0.212 68.695 68.868 0.066 0.000 1.067 308 T HN 0.238 nan 8.240 nan 0.000 0.549 309 M N 0.152 119.708 119.600 -0.074 0.000 2.502 309 M HA 0.303 4.784 4.480 0.001 0.000 0.243 309 M C -0.559 175.731 176.300 -0.017 0.000 1.130 309 M CA -0.245 55.017 55.300 -0.064 0.000 1.055 309 M CB -0.094 32.437 32.600 -0.115 0.000 1.457 309 M HN 0.179 nan 8.290 nan 0.000 0.488 310 Y N 2.179 122.535 120.300 0.094 0.000 2.802 310 Y HA 0.010 4.561 4.550 0.002 0.000 0.333 310 Y C -1.937 174.047 175.900 0.140 0.000 1.244 310 Y CA -1.659 56.518 58.100 0.129 0.000 1.558 310 Y CB -0.895 37.657 38.460 0.154 0.000 1.233 310 Y HN 0.030 nan 8.280 nan 0.000 0.547 311 P HA 0.044 nan 4.420 nan 0.000 0.264 311 P C 0.860 178.290 177.300 0.217 0.000 1.183 311 P CA 1.688 64.897 63.100 0.180 0.000 0.763 311 P CB 0.616 32.380 31.700 0.106 0.000 0.807 312 G N 1.891 110.776 108.800 0.142 0.000 2.241 312 G HA2 -0.335 3.626 3.960 0.001 0.000 0.244 312 G HA3 -0.335 3.626 3.960 0.001 0.000 0.244 312 G C 0.756 175.764 174.900 0.180 0.000 0.998 312 G CA 0.315 45.500 45.100 0.141 0.000 0.621 312 G HN 0.553 nan 8.290 nan 0.000 0.519 313 L N 2.139 123.497 121.223 0.226 0.000 1.971 313 L HA 0.051 4.392 4.340 0.001 0.000 0.215 313 L C 0.532 177.534 176.870 0.220 0.000 1.072 313 L CA 3.629 58.629 54.840 0.266 0.000 0.758 313 L CB -1.326 40.914 42.059 0.301 0.000 0.889 313 L HN 0.258 nan 8.230 nan 0.000 0.433 314 P HA -0.162 nan 4.420 nan 0.000 0.216 314 P C 1.819 179.198 177.300 0.133 0.000 1.157 314 P CA 2.191 65.369 63.100 0.131 0.000 0.880 314 P CB -0.105 31.647 31.700 0.086 0.000 0.791 315 S N -0.821 114.958 115.700 0.131 0.000 2.368 315 S HA -0.179 4.292 4.470 0.001 0.000 0.225 315 S C 2.034 176.806 174.600 0.286 0.000 1.030 315 S CA 1.374 59.679 58.200 0.175 0.000 0.999 315 S CB -0.639 62.609 63.200 0.080 0.000 0.844 315 S HN 0.069 nan 8.310 nan 0.000 0.459 316 R N 1.780 122.411 120.500 0.218 0.000 2.073 316 R HA 0.079 4.419 4.340 0.001 0.000 0.234 316 R C 2.039 178.360 176.300 0.034 0.000 1.134 316 R CA 1.331 57.444 56.100 0.022 0.000 0.952 316 R CB -1.080 29.103 30.300 -0.195 0.000 0.850 316 R HN 0.387 nan 8.270 nan 0.000 0.433 317 L N 0.408 121.741 121.223 0.183 0.000 1.971 317 L HA -0.252 4.089 4.340 0.001 0.000 0.215 317 L C 2.455 179.410 176.870 0.141 0.000 1.072 317 L CA 2.187 57.166 54.840 0.232 0.000 0.758 317 L CB -0.652 41.545 42.059 0.230 0.000 0.889 317 L HN 0.375 nan 8.230 nan 0.000 0.433 318 E N -0.373 119.897 120.200 0.117 0.000 2.065 318 E HA -0.318 4.033 4.350 0.001 0.000 0.201 318 E C 2.275 178.915 176.600 0.067 0.000 1.016 318 E CA 1.678 58.126 56.400 0.081 0.000 0.818 318 E CB -0.214 29.528 29.700 0.071 0.000 0.749 318 E HN 0.323 nan 8.360 nan 0.000 0.453 319 R N 1.048 121.580 120.500 0.052 0.000 2.091 319 R HA -0.221 4.120 4.340 0.001 0.000 0.238 319 R C 2.204 178.462 176.300 -0.069 0.000 1.136 319 R CA 1.900 57.977 56.100 -0.038 0.000 0.959 319 R CB -0.079 30.070 30.300 -0.252 0.000 0.856 319 R HN 0.118 nan 8.270 nan 0.000 0.437 320 E N 0.255 120.419 120.200 -0.060 0.000 2.077 320 E HA -0.168 4.183 4.350 0.001 0.000 0.193 320 E C 2.063 178.638 176.600 -0.040 0.000 0.989 320 E CA 1.320 57.692 56.400 -0.048 0.000 0.800 320 E CB -0.054 29.665 29.700 0.031 0.000 0.746 320 E HN 0.359 nan 8.360 nan 0.000 0.452 321 L N 0.550 121.792 121.223 0.031 0.000 1.994 321 L HA -0.220 4.121 4.340 0.001 0.000 0.208 321 L C 2.556 179.437 176.870 0.019 0.000 1.071 321 L CA 1.503 56.371 54.840 0.047 0.000 0.745 321 L CB -0.499 41.657 42.059 0.161 0.000 0.892 321 L HN 0.109 nan 8.230 nan 0.000 0.431 322 K N -0.200 120.258 120.400 0.097 0.000 2.074 322 K HA -0.263 4.058 4.320 0.001 0.000 0.209 322 K C 2.143 178.735 176.600 -0.013 0.000 1.048 322 K CA 1.671 58.026 56.287 0.113 0.000 0.926 322 K CB -0.203 32.367 32.500 0.118 0.000 0.713 322 K HN 0.436 nan 8.250 nan 0.000 0.444 323 Q N 0.592 120.354 119.800 -0.065 0.000 2.050 323 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 323 Q C 2.271 178.162 176.000 -0.183 0.000 0.980 323 Q CA 1.190 56.930 55.803 -0.105 0.000 0.840 323 Q CB -0.138 28.533 28.738 -0.111 0.000 0.898 323 Q HN 0.292 nan 8.270 nan 0.000 0.424 324 L N -0.641 120.388 121.223 -0.324 0.000 2.079 324 L HA -0.233 4.107 4.340 0.001 0.000 0.210 324 L C 2.305 178.828 176.870 -0.579 0.000 1.081 324 L CA 1.231 55.682 54.840 -0.650 0.000 0.752 324 L CB -0.447 40.818 42.059 -1.324 0.000 0.896 324 L HN 0.267 nan 8.230 nan 0.000 0.433 325 Y N 0.189 120.191 120.300 -0.497 0.000 2.133 325 Y HA -0.271 4.280 4.550 0.001 0.000 0.287 325 Y C 2.392 178.155 175.900 -0.228 0.000 1.134 325 Y CA 1.533 59.453 58.100 -0.301 0.000 1.133 325 Y CB -0.128 37.917 38.460 -0.692 0.000 0.987 325 Y HN 0.035 nan 8.280 nan 0.000 0.502 326 L N 0.740 121.940 121.223 -0.038 0.000 2.127 326 L HA -0.210 4.131 4.340 0.001 0.000 0.211 326 L C 2.127 178.947 176.870 -0.083 0.000 1.089 326 L CA 2.482 57.296 54.840 -0.043 0.000 0.757 326 L CB -0.717 41.330 42.059 -0.021 0.000 0.899 326 L HN 0.493 nan 8.230 nan 0.000 0.434 327 E N -0.967 119.168 120.200 -0.107 0.000 2.201 327 E HA -0.054 4.297 4.350 0.001 0.000 0.193 327 E C 1.833 178.385 176.600 -0.080 0.000 0.957 327 E CA 0.158 56.505 56.400 -0.088 0.000 0.858 327 E CB 0.051 29.699 29.700 -0.087 0.000 0.816 327 E HN 0.501 nan 8.360 nan 0.000 0.475 328 R N -0.257 120.192 120.500 -0.085 0.000 2.397 328 R HA 0.195 4.536 4.340 0.001 0.000 0.241 328 R C 1.047 177.322 176.300 -0.041 0.000 0.914 328 R CA 0.062 56.157 56.100 -0.009 0.000 1.071 328 R CB 1.316 31.686 30.300 0.116 0.000 1.116 328 R HN 0.050 nan 8.270 nan 0.000 0.524 329 V N -0.228 119.564 119.914 -0.203 0.000 3.426 329 V HA 0.133 4.254 4.120 0.001 0.000 0.271 329 V C 0.939 176.821 176.094 -0.354 0.000 1.530 329 V CA 0.347 62.423 62.300 -0.373 0.000 1.021 329 V CB 0.733 32.031 31.823 -0.876 0.000 0.824 329 V HN 0.174 nan 8.190 nan 0.000 0.432 330 L N -0.022 121.043 121.223 -0.264 0.000 3.086 330 L HA 0.386 4.727 4.340 0.001 0.000 0.274 330 L C 1.251 178.074 176.870 -0.079 0.000 1.184 330 L CA 0.441 55.196 54.840 -0.141 0.000 1.002 330 L CB 0.224 42.230 42.059 -0.087 0.000 1.383 330 L HN 0.274 nan 8.230 nan 0.000 0.582 331 K N 1.057 121.408 120.400 -0.082 0.000 3.540 331 K HA -0.160 4.161 4.320 0.001 0.000 0.274 331 K C 1.185 177.763 176.600 -0.036 0.000 0.890 331 K CA 1.317 57.573 56.287 -0.051 0.000 0.701 331 K CB -2.740 29.736 32.500 -0.039 0.000 1.523 331 K HN 0.894 nan 8.250 nan 0.000 0.450 332 G N -2.035 106.743 108.800 -0.037 0.000 2.184 332 G HA2 0.075 4.036 3.960 0.001 0.000 0.264 332 G HA3 0.075 4.036 3.960 0.001 0.000 0.264 332 G C 0.651 175.543 174.900 -0.013 0.000 0.975 332 G CA 1.122 46.208 45.100 -0.024 0.000 0.642 332 G HN 2.380 nan 8.290 nan 0.000 0.536 333 D N 0.676 121.069 120.400 -0.012 0.000 2.545 333 D HA 0.591 5.232 4.640 0.001 0.000 0.227 333 D C 1.946 178.256 176.300 0.017 0.000 1.150 333 D CA 0.882 54.884 54.000 0.003 0.000 1.046 333 D CB -0.195 40.607 40.800 0.004 0.000 1.098 333 D HN 1.363 nan 8.370 nan 0.000 0.502 334 V N -1.867 118.056 119.914 0.016 0.000 2.568 334 V HA -0.091 4.030 4.120 0.001 0.000 0.253 334 V C 2.567 178.683 176.094 0.036 0.000 1.072 334 V CA 2.462 64.776 62.300 0.025 0.000 1.084 334 V CB -1.325 30.509 31.823 0.017 0.000 0.676 334 V HN 0.668 nan 8.190 nan 0.000 0.469 335 E N 1.494 121.712 120.200 0.031 0.000 2.114 335 E HA -0.251 4.100 4.350 0.001 0.000 0.199 335 E C 2.127 178.757 176.600 0.050 0.000 1.008 335 E CA 2.727 59.149 56.400 0.035 0.000 0.810 335 E CB -0.943 28.774 29.700 0.029 0.000 0.739 335 E HN 1.010 nan 8.360 nan 0.000 0.456 336 K N 0.018 120.455 120.400 0.063 0.000 2.493 336 K HA 0.666 4.987 4.320 0.001 0.000 0.207 336 K C 1.675 178.349 176.600 0.124 0.000 1.033 336 K CA 0.360 56.700 56.287 0.088 0.000 1.161 336 K CB -0.487 32.069 32.500 0.093 0.000 0.873 336 K HN 0.436 nan 8.250 nan 0.000 0.491 337 L N -0.565 120.724 121.223 0.109 0.000 2.131 337 L HA -0.039 4.302 4.340 0.001 0.000 0.206 337 L C 2.985 179.941 176.870 0.144 0.000 1.087 337 L CA 1.608 56.527 54.840 0.133 0.000 0.767 337 L CB -0.226 41.891 42.059 0.098 0.000 0.917 337 L HN 0.529 nan 8.230 nan 0.000 0.441 338 S N -0.054 115.706 115.700 0.100 0.000 2.419 338 S HA -0.210 4.261 4.470 0.001 0.000 0.235 338 S C 1.949 176.597 174.600 0.082 0.000 1.019 338 S CA 1.262 59.509 58.200 0.079 0.000 0.982 338 S CB -0.190 63.043 63.200 0.055 0.000 0.789 338 S HN 0.275 nan 8.310 nan 0.000 0.490 339 K N -0.121 120.344 120.400 0.108 0.000 2.400 339 K HA 0.137 4.458 4.320 0.001 0.000 0.194 339 K C -0.118 176.561 176.600 0.132 0.000 1.033 339 K CA -0.261 56.088 56.287 0.104 0.000 1.021 339 K CB -0.199 32.367 32.500 0.110 0.000 0.808 339 K HN 0.502 nan 8.250 nan 0.000 0.505 340 F N 3.334 123.252 119.950 -0.054 0.000 2.506 340 F HA 0.053 4.581 4.527 0.001 0.000 0.371 340 F C -0.023 175.691 175.800 -0.142 0.000 1.078 340 F CA -0.477 57.417 58.000 -0.176 0.000 1.195 340 F CB 0.304 39.083 39.000 -0.369 0.000 1.099 340 F HN -0.265 nan 8.300 nan 0.000 0.548 341 K N 8.303 128.387 120.400 -0.526 0.000 2.263 341 K HA 0.527 4.848 4.320 0.001 0.000 0.272 341 K C -0.865 175.324 176.600 -0.686 0.000 1.033 341 K CA -0.434 55.571 56.287 -0.469 0.000 0.884 341 K CB 1.570 33.963 32.500 -0.179 0.000 1.107 341 K HN 0.600 nan 8.250 nan 0.000 0.460 342 I N 2.638 122.865 120.570 -0.571 0.000 2.529 342 I HA 0.255 4.426 4.170 0.001 0.000 0.284 342 I C -0.506 175.491 176.117 -0.199 0.000 1.088 342 I CA -0.508 60.539 61.300 -0.420 0.000 1.062 342 I CB 1.825 39.513 38.000 -0.519 0.000 1.218 342 I HN 0.660 nan 8.210 nan 0.000 0.442 343 R N 6.979 127.406 120.500 -0.122 0.000 2.412 343 R HA 0.664 5.005 4.340 0.001 0.000 0.304 343 R C -0.984 175.284 176.300 -0.053 0.000 1.066 343 R CA -0.402 55.644 56.100 -0.089 0.000 0.923 343 R CB 0.769 31.002 30.300 -0.112 0.000 1.156 343 R HN 0.613 nan 8.270 nan 0.000 0.513 344 I N 2.953 123.513 120.570 -0.016 0.000 2.308 344 I HA 0.283 4.454 4.170 0.001 0.000 0.293 344 I C 1.169 177.292 176.117 0.010 0.000 1.078 344 I CA -0.449 60.864 61.300 0.021 0.000 1.292 344 I CB 1.285 39.319 38.000 0.056 0.000 1.423 344 I HN 0.847 nan 8.210 nan 0.000 0.493 345 E N 5.097 125.298 120.200 0.001 0.000 2.417 345 E HA 0.105 4.456 4.350 0.001 0.000 0.261 345 E C -0.560 176.052 176.600 0.020 0.000 1.000 345 E CA -0.389 56.010 56.400 -0.002 0.000 0.919 345 E CB 0.044 29.740 29.700 -0.007 0.000 0.955 345 E HN 0.649 nan 8.360 nan 0.000 0.455 346 D N 2.572 122.982 120.400 0.016 0.000 2.434 346 D HA 0.375 5.016 4.640 0.001 0.000 0.275 346 D C -2.601 173.709 176.300 0.016 0.000 1.172 346 D CA -1.682 52.333 54.000 0.024 0.000 0.916 346 D CB 0.856 41.673 40.800 0.028 0.000 1.041 346 D HN 0.270 nan 8.370 nan 0.000 0.501 347 P HA 0.167 nan 4.420 nan 0.000 0.268 347 P C -1.926 175.380 177.300 0.010 0.000 1.204 347 P CA -0.996 62.112 63.100 0.013 0.000 0.768 347 P CB 0.395 32.105 31.700 0.016 0.000 0.842 348 P HA 0.114 nan 4.420 nan 0.000 0.263 348 P C 0.602 177.904 177.300 0.003 0.000 1.386 348 P CA 0.674 63.776 63.100 0.004 0.000 0.797 348 P CB 0.023 31.724 31.700 0.002 0.000 1.381 349 R N -2.238 118.265 120.500 0.006 0.000 2.544 349 R HA 0.477 4.818 4.340 0.001 0.000 0.426 349 R C 1.035 177.338 176.300 0.006 0.000 0.943 349 R CA 0.347 56.450 56.100 0.005 0.000 1.162 349 R CB -1.248 29.056 30.300 0.006 0.000 1.588 349 R HN 0.258 nan 8.270 nan 0.000 0.563 350 R N 0.000 120.504 120.500 0.007 0.000 2.786 350 R HA 0.000 4.341 4.340 0.001 0.000 0.208 350 R CA 0.000 56.105 56.100 0.009 0.000 0.921 350 R CB 0.000 30.304 30.300 0.007 0.000 0.687 350 R HN 0.000 nan 8.270 nan 0.000 0.535