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 1ev2_1_H DATA FIRST_RESID 151 DATA SEQUENCE KRAPYWTNTE KMEKRLHAVP AANTVKFRcP AGGNPMPTMR WLKNGKEFKQ DATA SEQUENCE EHRIGGYKVR NQHWSLIMES VVPSDKGNYT cVVENEYGSI NHTYHLDVVE DATA SEQUENCE RSPHRPILQA GLPANASTVV GGDVEFVcKV YSDAQPHIQW IKHVXXXXXX DATA SEQUENCE XXXXXXPYLK VLKAAGVNTT DKEIEVLYIR NVTFEDAGEY TcLAGNSIGI DATA SEQUENCE SFHSAWLTVL PAP 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 151 K HA 0.000 nan 4.320 nan 0.000 0.191 151 K C 0.000 176.484 176.600 -0.193 0.000 0.988 151 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 151 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 152 R N 0.474 120.928 120.500 -0.078 0.000 2.690 152 R HA 0.871 5.211 4.340 0.001 0.000 0.269 152 R C -0.074 176.293 176.300 0.111 0.000 1.037 152 R CA -0.387 55.639 56.100 -0.124 0.000 0.877 152 R CB 1.446 31.665 30.300 -0.135 0.000 1.255 152 R HN 1.299 nan 8.270 nan 0.000 0.467 153 A N 1.847 124.711 122.820 0.074 0.000 2.429 153 A HA 0.455 4.776 4.320 0.001 0.000 0.242 153 A C -2.120 175.514 177.584 0.083 0.000 1.088 153 A CA -1.075 51.037 52.037 0.125 0.000 0.784 153 A CB -0.481 18.550 19.000 0.051 0.000 1.038 153 A HN 0.575 nan 8.150 nan 0.000 0.501 154 P HA 0.390 nan 4.420 nan 0.000 0.272 154 P C -1.180 176.033 177.300 -0.146 0.000 1.223 154 P CA 0.598 63.638 63.100 -0.100 0.000 0.784 154 P CB 0.227 31.785 31.700 -0.236 0.000 0.923 155 Y N -1.825 118.207 120.300 -0.448 0.000 2.552 155 Y HA 0.545 5.095 4.550 0.001 0.000 0.337 155 Y C -1.614 174.029 175.900 -0.428 0.000 1.094 155 Y CA -1.929 55.870 58.100 -0.501 0.000 1.028 155 Y CB 0.305 38.608 38.460 -0.263 0.000 1.321 155 Y HN 0.352 nan 8.280 nan 0.000 0.456 156 W N 2.545 123.738 121.300 -0.178 0.000 2.303 156 W HA 0.381 5.041 4.660 0.001 0.000 0.318 156 W C 0.910 177.277 176.519 -0.253 0.000 1.362 156 W CA 0.088 57.270 57.345 -0.272 0.000 1.234 156 W CB 1.450 30.811 29.460 -0.165 0.000 1.248 156 W HN 0.812 nan 8.180 nan 0.000 0.546 157 T N -1.647 112.855 114.554 -0.085 0.000 3.107 157 T HA 0.006 4.356 4.350 0.001 0.000 0.249 157 T C 0.380 175.099 174.700 0.033 0.000 1.096 157 T CA 0.051 62.108 62.100 -0.071 0.000 1.012 157 T CB -0.081 68.698 68.868 -0.149 0.000 0.977 157 T HN 0.436 nan 8.240 nan 0.000 0.527 158 N N 1.201 119.928 118.700 0.045 0.000 2.976 158 N HA 0.030 4.771 4.740 0.001 0.000 0.220 158 N C 0.693 176.204 175.510 0.001 0.000 1.428 158 N CA 0.409 53.480 53.050 0.035 0.000 0.748 158 N CB 1.292 39.798 38.487 0.032 0.000 1.484 158 N HN 0.294 nan 8.380 nan 0.000 0.578 159 T N -1.782 112.785 114.554 0.020 0.000 2.962 159 T HA -0.071 4.280 4.350 0.001 0.000 0.270 159 T C 1.803 176.488 174.700 -0.025 0.000 1.088 159 T CA 1.847 63.928 62.100 -0.032 0.000 1.127 159 T CB -0.111 68.775 68.868 0.031 0.000 0.883 159 T HN 0.406 nan 8.240 nan 0.000 0.493 160 E N 2.054 122.259 120.200 0.009 0.000 2.058 160 E HA -0.087 4.263 4.350 0.001 0.000 0.194 160 E C 2.262 178.878 176.600 0.027 0.000 0.997 160 E CA 2.085 58.498 56.400 0.022 0.000 0.801 160 E CB -1.471 28.246 29.700 0.028 0.000 0.746 160 E HN 0.908 nan 8.360 nan 0.000 0.450 161 K N -0.363 120.052 120.400 0.025 0.000 2.555 161 K HA 0.358 4.678 4.320 0.001 0.000 0.193 161 K C 1.843 178.494 176.600 0.085 0.000 1.032 161 K CA 1.193 57.512 56.287 0.053 0.000 1.004 161 K CB -0.444 32.087 32.500 0.052 0.000 0.804 161 K HN 0.556 nan 8.250 nan 0.000 0.496 162 M N -0.565 119.042 119.600 0.012 0.000 2.308 162 M HA 0.148 4.628 4.480 0.001 0.000 0.269 162 M C 1.213 177.573 176.300 0.100 0.000 1.040 162 M CA 0.143 55.427 55.300 -0.027 0.000 1.024 162 M CB 0.671 32.931 32.600 -0.568 0.000 1.465 162 M HN 0.367 nan 8.290 nan 0.000 0.517 163 E N 1.387 121.644 120.200 0.096 0.000 2.153 163 E HA -0.127 4.224 4.350 0.001 0.000 0.194 163 E C 0.921 177.620 176.600 0.166 0.000 0.988 163 E CA 0.768 57.235 56.400 0.113 0.000 0.811 163 E CB 0.007 29.748 29.700 0.068 0.000 0.746 163 E HN 0.296 nan 8.360 nan 0.000 0.466 164 K N 0.997 121.520 120.400 0.205 0.000 2.237 164 K HA 0.093 4.413 4.320 0.001 0.000 0.283 164 K C 1.085 177.916 176.600 0.384 0.000 1.080 164 K CA -0.005 56.393 56.287 0.185 0.000 0.965 164 K CB 0.448 32.983 32.500 0.059 0.000 1.098 164 K HN -0.002 nan 8.250 nan 0.000 0.434 165 R N 3.530 124.201 120.500 0.285 0.000 2.075 165 R HA -0.002 4.338 4.340 0.001 0.000 0.226 165 R C 0.784 177.303 176.300 0.364 0.000 1.114 165 R CA 0.958 57.247 56.100 0.315 0.000 0.972 165 R CB -0.643 29.717 30.300 0.099 0.000 0.869 165 R HN 0.566 nan 8.270 nan 0.000 0.437 166 L N 1.893 123.253 121.223 0.227 0.000 2.265 166 L HA 0.451 4.792 4.340 0.001 0.000 0.288 166 L C -1.358 175.617 176.870 0.175 0.000 1.058 166 L CA -1.096 53.865 54.840 0.202 0.000 0.809 166 L CB 1.114 43.235 42.059 0.103 0.000 1.179 166 L HN 0.416 nan 8.230 nan 0.000 0.429 167 H N 4.729 123.898 119.070 0.166 0.000 2.661 167 H HA 0.686 5.243 4.556 0.001 0.000 0.290 167 H C -0.353 175.030 175.328 0.090 0.000 1.082 167 H CA 0.013 56.142 56.048 0.134 0.000 1.234 167 H CB 1.162 31.049 29.762 0.209 0.000 1.387 167 H HN 0.785 nan 8.280 nan 0.000 0.476 168 A N 3.628 126.498 122.820 0.083 0.000 2.271 168 A HA 0.629 4.950 4.320 0.001 0.000 0.317 168 A C -0.379 177.225 177.584 0.033 0.000 1.245 168 A CA -0.587 51.488 52.037 0.064 0.000 0.857 168 A CB 0.173 19.196 19.000 0.039 0.000 1.175 168 A HN 0.533 nan 8.150 nan 0.000 0.512 169 V N 0.273 120.207 119.914 0.034 0.000 3.007 169 V HA 0.854 4.974 4.120 0.001 0.000 0.311 169 V C -3.014 173.083 176.094 0.005 0.000 1.120 169 V CA -2.519 59.785 62.300 0.007 0.000 0.980 169 V CB 2.170 33.988 31.823 -0.009 0.000 1.033 169 V HN 0.675 nan 8.190 nan 0.000 0.429 170 P HA 0.334 nan 4.420 nan 0.000 0.275 170 P C 0.004 177.301 177.300 -0.004 0.000 1.228 170 P CA 0.233 63.332 63.100 -0.001 0.000 0.786 170 P CB 1.146 32.843 31.700 -0.005 0.000 0.927 171 A N 2.851 125.673 122.820 0.004 0.000 2.555 171 A HA 0.341 4.662 4.320 0.001 0.000 0.233 171 A C 1.369 178.950 177.584 -0.004 0.000 1.060 171 A CA 0.907 52.946 52.037 0.004 0.000 0.759 171 A CB -1.213 17.795 19.000 0.012 0.000 0.995 171 A HN 0.897 nan 8.150 nan 0.000 0.506 172 A N 1.427 124.243 122.820 -0.007 0.000 3.526 172 A HA -0.159 4.162 4.320 0.001 0.000 0.254 172 A C 0.495 178.064 177.584 -0.025 0.000 1.109 172 A CA 1.094 53.124 52.037 -0.013 0.000 1.395 172 A CB -2.667 16.327 19.000 -0.009 0.000 1.057 172 A HN 0.946 nan 8.150 nan 0.000 0.901 173 N N 0.286 118.967 118.700 -0.033 0.000 2.434 173 N HA 0.585 5.326 4.740 0.001 0.000 0.266 173 N C 0.098 175.566 175.510 -0.069 0.000 1.223 173 N CA 0.749 53.770 53.050 -0.048 0.000 0.972 173 N CB 0.503 38.960 38.487 -0.049 0.000 1.207 173 N HN 0.288 nan 8.380 nan 0.000 0.525 174 T N 0.278 114.780 114.554 -0.086 0.000 2.837 174 T HA 0.501 4.851 4.350 0.001 0.000 0.285 174 T C -0.362 174.233 174.700 -0.176 0.000 0.984 174 T CA -0.475 61.555 62.100 -0.118 0.000 1.049 174 T CB 0.747 69.552 68.868 -0.106 0.000 0.947 174 T HN 0.027 nan 8.240 nan 0.000 0.472 175 V N 2.403 122.158 119.914 -0.265 0.000 2.555 175 V HA 0.862 4.982 4.120 0.001 0.000 0.302 175 V C 0.114 175.862 176.094 -0.577 0.000 1.038 175 V CA -0.975 61.060 62.300 -0.441 0.000 0.887 175 V CB 1.472 32.948 31.823 -0.578 0.000 0.991 175 V HN 0.984 nan 8.190 nan 0.000 0.434 176 K N 3.510 123.522 120.400 -0.646 0.000 2.507 176 K HA 0.799 5.120 4.320 0.001 0.000 0.252 176 K C -1.406 174.788 176.600 -0.678 0.000 0.943 176 K CA -0.448 55.503 56.287 -0.561 0.000 0.808 176 K CB 1.418 33.749 32.500 -0.281 0.000 1.142 176 K HN 0.427 nan 8.250 nan 0.000 0.426 177 F N 1.532 121.225 119.950 -0.428 0.000 2.443 177 F HA 0.677 5.205 4.527 0.001 0.000 0.335 177 F C 0.817 176.606 175.800 -0.019 0.000 1.104 177 F CA -1.068 56.663 58.000 -0.449 0.000 1.013 177 F CB 2.220 40.956 39.000 -0.441 0.000 1.136 177 F HN 0.510 nan 8.300 nan 0.000 0.470 178 R N 1.436 122.154 120.500 0.365 0.000 2.744 178 R HA 0.700 5.040 4.340 0.001 0.000 0.279 178 R C -1.636 174.906 176.300 0.404 0.000 0.977 178 R CA -0.669 55.688 56.100 0.427 0.000 0.906 178 R CB 2.020 32.464 30.300 0.241 0.000 1.197 178 R HN 0.650 nan 8.270 nan 0.000 0.463 179 c N 2.461 121.251 118.600 0.316 0.000 3.517 179 c HA 0.250 4.821 4.570 0.001 0.000 0.202 179 c C -2.514 171.572 174.090 -0.006 0.000 1.370 179 c CA -1.546 54.727 56.329 -0.094 0.000 1.308 179 c CB 0.372 42.729 42.510 -0.255 0.000 1.840 179 c HN 0.539 nan 8.230 nan 0.000 0.525 180 P HA 0.227 nan 4.420 nan 0.000 0.260 180 P C -0.086 176.991 177.300 -0.373 0.000 1.185 180 P CA 1.230 64.251 63.100 -0.131 0.000 0.763 180 P CB 0.492 32.204 31.700 0.020 0.000 0.776 181 A N 3.487 125.628 122.820 -1.131 0.000 2.479 181 A HA 0.879 5.199 4.320 0.001 0.000 0.296 181 A C -0.122 176.885 177.584 -0.961 0.000 1.121 181 A CA -0.375 51.067 52.037 -0.993 0.000 0.743 181 A CB 1.816 20.196 19.000 -1.033 0.000 1.323 181 A HN 0.515 nan 8.150 nan 0.000 0.415 182 G N -1.493 106.730 108.800 -0.961 0.000 2.714 182 G HA2 0.882 4.842 3.960 0.001 0.000 0.292 182 G HA3 0.882 4.842 3.960 0.001 0.000 0.292 182 G C -0.215 174.505 174.900 -0.301 0.000 1.308 182 G CA -0.484 44.203 45.100 -0.687 0.000 0.964 182 G HN 2.117 nan 8.290 nan 0.000 0.484 183 G N -1.149 107.722 108.800 0.119 0.000 2.352 183 G HA2 0.364 4.325 3.960 0.001 0.000 0.305 183 G HA3 0.364 4.325 3.960 0.001 0.000 0.305 183 G C -1.748 173.256 174.900 0.173 0.000 1.537 183 G CA -0.637 44.582 45.100 0.199 0.000 0.959 183 G HN 0.890 nan 8.290 nan 0.000 0.668 184 N N 1.600 120.406 118.700 0.176 0.000 2.533 184 N HA 0.564 5.305 4.740 0.001 0.000 0.289 184 N C -2.650 172.996 175.510 0.227 0.000 1.103 184 N CA -1.582 51.565 53.050 0.162 0.000 0.877 184 N CB 2.981 41.544 38.487 0.127 0.000 1.419 184 N HN 0.407 nan 8.380 nan 0.000 0.517 185 P HA 0.011 nan 4.420 nan 0.000 0.272 185 P C -0.093 177.276 177.300 0.114 0.000 1.240 185 P CA -0.318 62.846 63.100 0.108 0.000 0.791 185 P CB 0.703 32.440 31.700 0.060 0.000 0.978 186 M N 2.331 122.003 119.600 0.120 0.000 2.408 186 M HA 0.057 4.538 4.480 0.001 0.000 0.363 186 M C -1.720 174.683 176.300 0.172 0.000 1.636 186 M CA -0.882 54.518 55.300 0.167 0.000 1.029 186 M CB -0.889 31.807 32.600 0.160 0.000 2.068 186 M HN 0.267 nan 8.290 nan 0.000 0.466 187 P HA 0.181 nan 4.420 nan 0.000 0.274 187 P C -0.401 177.069 177.300 0.283 0.000 1.231 187 P CA -0.258 62.948 63.100 0.177 0.000 0.790 187 P CB 0.304 32.051 31.700 0.078 0.000 0.951 188 T N -1.028 113.637 114.554 0.186 0.000 2.902 188 T HA 0.636 4.987 4.350 0.001 0.000 0.280 188 T C -0.011 174.831 174.700 0.237 0.000 0.992 188 T CA -0.734 61.474 62.100 0.180 0.000 1.015 188 T CB 0.817 69.745 68.868 0.100 0.000 1.044 188 T HN 0.491 nan 8.240 nan 0.000 0.520 189 M N 1.093 120.825 119.600 0.219 0.000 2.393 189 M HA 0.604 5.084 4.480 0.001 0.000 0.299 189 M C -1.422 174.965 176.300 0.146 0.000 1.103 189 M CA -0.477 54.953 55.300 0.216 0.000 0.910 189 M CB 1.875 34.695 32.600 0.366 0.000 1.659 189 M HN 0.738 nan 8.290 nan 0.000 0.445 190 R N 3.267 123.792 120.500 0.041 0.000 2.673 190 R HA 0.559 4.899 4.340 0.001 0.000 0.281 190 R C -2.066 174.221 176.300 -0.022 0.000 0.991 190 R CA -0.610 55.550 56.100 0.101 0.000 0.896 190 R CB 1.781 32.139 30.300 0.097 0.000 1.201 190 R HN 0.748 nan 8.270 nan 0.000 0.457 191 W N 2.952 124.364 121.300 0.187 0.000 2.573 191 W HA 0.539 5.200 4.660 0.001 0.000 0.326 191 W C -0.462 176.172 176.519 0.191 0.000 1.049 191 W CA -0.501 56.961 57.345 0.195 0.000 1.220 191 W CB 1.260 30.855 29.460 0.225 0.000 1.373 191 W HN 0.208 nan 8.180 nan 0.000 0.507 192 L N 2.840 124.260 121.223 0.327 0.000 2.342 192 L HA 0.591 4.932 4.340 0.001 0.000 0.271 192 L C -0.198 176.678 176.870 0.009 0.000 1.008 192 L CA -1.347 53.599 54.840 0.178 0.000 0.818 192 L CB 1.841 43.942 42.059 0.070 0.000 1.296 192 L HN 0.283 nan 8.230 nan 0.000 0.427 193 K N 2.579 122.896 120.400 -0.139 0.000 2.394 193 K HA 0.287 4.608 4.320 0.001 0.000 0.260 193 K C -0.509 175.885 176.600 -0.343 0.000 0.967 193 K CA -0.465 55.502 56.287 -0.533 0.000 0.855 193 K CB 0.680 32.735 32.500 -0.742 0.000 1.101 193 K HN 0.653 nan 8.250 nan 0.000 0.433 194 N N 3.288 121.762 118.700 -0.377 0.000 2.725 194 N HA -0.198 4.542 4.740 0.001 0.000 0.251 194 N C 0.449 175.878 175.510 -0.136 0.000 1.031 194 N CA 1.411 54.322 53.050 -0.232 0.000 0.720 194 N CB -1.332 37.027 38.487 -0.212 0.000 0.930 194 N HN 1.114 nan 8.380 nan 0.000 0.543 195 G N -2.721 106.012 108.800 -0.112 0.000 2.166 195 G HA2 -0.191 3.769 3.960 0.001 0.000 0.260 195 G HA3 -0.191 3.769 3.960 0.001 0.000 0.260 195 G C 0.179 175.068 174.900 -0.018 0.000 0.986 195 G CA 1.781 46.847 45.100 -0.057 0.000 0.683 195 G HN 1.084 nan 8.290 nan 0.000 0.527 196 K N -1.071 119.326 120.400 -0.004 0.000 2.443 196 K HA 1.010 5.331 4.320 0.001 0.000 0.251 196 K C 0.118 176.797 176.600 0.131 0.000 0.972 196 K CA 0.854 57.174 56.287 0.054 0.000 0.833 196 K CB 0.360 32.889 32.500 0.048 0.000 1.317 196 K HN 1.865 nan 8.250 nan 0.000 0.441 197 E N 0.696 120.999 120.200 0.172 0.000 2.608 197 E HA 0.331 4.681 4.350 0.001 0.000 0.259 197 E C -0.512 176.329 176.600 0.401 0.000 0.951 197 E CA 0.106 56.652 56.400 0.243 0.000 0.945 197 E CB -0.343 29.473 29.700 0.194 0.000 0.916 197 E HN 0.735 nan 8.360 nan 0.000 0.477 198 F N 1.724 121.809 119.950 0.224 0.000 2.391 198 F HA 0.552 5.080 4.527 0.001 0.000 0.359 198 F C 0.674 176.633 175.800 0.264 0.000 1.122 198 F CA -0.488 57.685 58.000 0.289 0.000 1.120 198 F CB 0.408 39.485 39.000 0.128 0.000 1.142 198 F HN 0.683 nan 8.300 nan 0.000 0.483 199 K N 4.362 124.797 120.400 0.057 0.000 2.156 199 K HA 0.305 4.626 4.320 0.001 0.000 0.250 199 K C 0.609 177.056 176.600 -0.256 0.000 0.955 199 K CA -0.652 55.474 56.287 -0.270 0.000 0.855 199 K CB 1.115 33.267 32.500 -0.581 0.000 1.101 199 K HN 0.712 nan 8.250 nan 0.000 0.434 200 Q N 0.721 120.347 119.800 -0.289 0.000 2.152 200 Q HA -0.203 4.137 4.340 0.001 0.000 0.206 200 Q C 1.638 177.547 176.000 -0.153 0.000 0.985 200 Q CA 2.163 57.751 55.803 -0.359 0.000 0.863 200 Q CB 0.188 28.701 28.738 -0.376 0.000 0.904 200 Q HN 0.962 nan 8.270 nan 0.000 0.422 201 E N -0.331 119.793 120.200 -0.126 0.000 2.511 201 E HA -0.157 4.193 4.350 0.001 0.000 0.196 201 E C 0.746 177.446 176.600 0.167 0.000 1.066 201 E CA 0.453 56.851 56.400 -0.003 0.000 0.871 201 E CB -0.147 29.549 29.700 -0.006 0.000 0.863 201 E HN 0.382 nan 8.360 nan 0.000 0.520 202 H N 1.821 120.987 119.070 0.160 0.000 2.559 202 H HA 0.112 4.669 4.556 0.001 0.000 0.273 202 H C 0.678 176.167 175.328 0.269 0.000 1.000 202 H CA 1.048 57.252 56.048 0.261 0.000 1.195 202 H CB -0.002 30.041 29.762 0.468 0.000 1.368 202 H HN 0.349 nan 8.280 nan 0.000 0.592 203 R N -0.839 119.860 120.500 0.331 0.000 2.663 203 R HA 0.237 4.578 4.340 0.001 0.000 0.267 203 R C -1.214 175.173 176.300 0.145 0.000 1.038 203 R CA -0.828 55.420 56.100 0.247 0.000 0.886 203 R CB 1.007 31.499 30.300 0.320 0.000 1.249 203 R HN -0.219 nan 8.270 nan 0.000 0.463 204 I N 2.236 122.870 120.570 0.107 0.000 2.741 204 I HA 0.056 4.227 4.170 0.001 0.000 0.288 204 I C 1.468 177.614 176.117 0.047 0.000 1.192 204 I CA 2.048 63.385 61.300 0.062 0.000 1.426 204 I CB 0.031 38.060 38.000 0.049 0.000 1.367 204 I HN 1.111 nan 8.210 nan 0.000 0.563 205 G N 4.390 113.199 108.800 0.015 0.000 2.184 205 G HA2 -0.172 3.788 3.960 0.001 0.000 0.264 205 G HA3 -0.172 3.788 3.960 0.001 0.000 0.264 205 G C 0.896 175.776 174.900 -0.033 0.000 0.975 205 G CA 0.547 45.641 45.100 -0.010 0.000 0.642 205 G HN 1.499 nan 8.290 nan 0.000 0.536 206 G N -0.547 108.243 108.800 -0.017 0.000 2.581 206 G HA2 0.214 4.174 3.960 0.001 0.000 0.291 206 G HA3 0.214 4.174 3.960 0.001 0.000 0.291 206 G C 0.139 175.034 174.900 -0.008 0.000 1.277 206 G CA 1.454 46.503 45.100 -0.085 0.000 0.959 206 G HN 2.333 nan 8.290 nan 0.000 0.554 207 Y N -2.385 117.813 120.300 -0.170 0.000 2.689 207 Y HA 0.856 5.406 4.550 0.001 0.000 0.333 207 Y C -0.405 175.410 175.900 -0.141 0.000 1.190 207 Y CA -1.323 56.688 58.100 -0.149 0.000 1.063 207 Y CB 1.013 39.366 38.460 -0.178 0.000 1.294 207 Y HN 0.642 nan 8.280 nan 0.000 0.466 208 K N 1.233 121.692 120.400 0.098 0.000 2.371 208 K HA 0.756 5.076 4.320 0.001 0.000 0.251 208 K C -1.848 174.801 176.600 0.082 0.000 0.934 208 K CA -1.127 55.170 56.287 0.016 0.000 0.798 208 K CB 3.098 35.581 32.500 -0.028 0.000 1.204 208 K HN 0.519 nan 8.250 nan 0.000 0.427 209 V N 1.622 121.577 119.914 0.067 0.000 2.531 209 V HA 0.609 4.729 4.120 0.001 0.000 0.301 209 V C -0.415 175.704 176.094 0.042 0.000 1.034 209 V CA -0.839 61.509 62.300 0.081 0.000 0.865 209 V CB 1.547 33.475 31.823 0.175 0.000 0.995 209 V HN 0.874 nan 8.190 nan 0.000 0.424 210 R N 1.948 122.475 120.500 0.044 0.000 2.332 210 R HA 0.587 4.927 4.340 0.001 0.000 0.306 210 R C 0.826 177.068 176.300 -0.096 0.000 1.117 210 R CA 0.265 56.355 56.100 -0.016 0.000 1.108 210 R CB -0.587 29.751 30.300 0.063 0.000 1.126 210 R HN 1.066 nan 8.270 nan 0.000 0.548 211 N N 0.630 119.229 118.700 -0.168 0.000 2.091 211 N HA -0.321 4.419 4.740 0.001 0.000 0.193 211 N C 2.295 177.415 175.510 -0.650 0.000 1.021 211 N CA 2.777 55.608 53.050 -0.364 0.000 0.862 211 N CB -0.614 37.686 38.487 -0.311 0.000 1.018 211 N HN 1.026 nan 8.380 nan 0.000 0.429 212 Q N -0.593 118.903 119.800 -0.506 0.000 2.181 212 Q HA -0.177 4.163 4.340 0.001 0.000 0.205 212 Q C 1.726 177.440 176.000 -0.477 0.000 0.980 212 Q CA 1.861 57.340 55.803 -0.540 0.000 0.862 212 Q CB -0.730 27.669 28.738 -0.565 0.000 0.905 212 Q HN 1.016 nan 8.270 nan 0.000 0.429 213 H N -3.698 115.297 119.070 -0.125 0.000 2.652 213 H HA 0.159 4.716 4.556 0.001 0.000 0.274 213 H C -0.520 174.966 175.328 0.263 0.000 1.021 213 H CA -0.681 55.416 56.048 0.082 0.000 1.187 213 H CB -0.151 29.657 29.762 0.077 0.000 1.505 213 H HN 0.728 nan 8.280 nan 0.000 0.530 214 W N 2.484 123.925 121.300 0.236 0.000 6.351 214 W HA -0.218 4.442 4.660 0.001 0.000 0.403 214 W C 0.131 176.900 176.519 0.417 0.000 1.540 214 W CA 0.724 58.247 57.345 0.297 0.000 1.055 214 W CB -2.452 27.153 29.460 0.242 0.000 2.721 214 W HN 0.182 nan 8.180 nan 0.000 1.542 215 S N -0.612 115.367 115.700 0.465 0.000 2.599 215 S HA 0.875 5.345 4.470 0.001 0.000 0.294 215 S C -1.003 173.620 174.600 0.037 0.000 1.094 215 S CA -1.318 57.075 58.200 0.320 0.000 0.931 215 S CB 2.711 66.019 63.200 0.179 0.000 1.093 215 S HN 0.496 nan 8.310 nan 0.000 0.488 216 L N 1.795 122.790 121.223 -0.380 0.000 2.356 216 L HA 0.733 5.074 4.340 0.001 0.000 0.277 216 L C -1.564 175.056 176.870 -0.416 0.000 0.996 216 L CA -0.710 53.716 54.840 -0.689 0.000 0.822 216 L CB 1.068 42.166 42.059 -1.601 0.000 1.256 216 L HN 0.847 nan 8.230 nan 0.000 0.413 217 I N 5.771 126.199 120.570 -0.236 0.000 2.436 217 I HA 0.463 4.633 4.170 0.001 0.000 0.289 217 I C -0.706 175.340 176.117 -0.119 0.000 1.010 217 I CA -0.471 60.709 61.300 -0.202 0.000 1.098 217 I CB 1.966 39.893 38.000 -0.122 0.000 1.266 217 I HN 0.592 nan 8.210 nan 0.000 0.434 218 M N 5.621 125.112 119.600 -0.181 0.000 2.142 218 M HA 0.382 4.862 4.480 0.001 0.000 0.299 218 M C -0.865 175.374 176.300 -0.102 0.000 0.960 218 M CA -0.477 54.771 55.300 -0.087 0.000 0.920 218 M CB 2.071 34.609 32.600 -0.104 0.000 1.541 218 M HN 0.469 nan 8.290 nan 0.000 0.429 219 E N 0.998 121.168 120.200 -0.051 0.000 2.283 219 E HA 0.408 4.759 4.350 0.001 0.000 0.271 219 E C -0.163 176.419 176.600 -0.031 0.000 1.031 219 E CA -0.517 55.853 56.400 -0.051 0.000 0.868 219 E CB 1.056 30.732 29.700 -0.040 0.000 1.094 219 E HN 0.696 nan 8.360 nan 0.000 0.401 220 S N -0.121 115.558 115.700 -0.035 0.000 3.524 220 S HA -0.161 4.309 4.470 0.001 0.000 0.377 220 S C 0.265 174.860 174.600 -0.009 0.000 0.949 220 S CA 0.343 58.531 58.200 -0.020 0.000 1.264 220 S CB -2.192 61.003 63.200 -0.010 0.000 0.918 220 S HN 0.534 nan 8.310 nan 0.000 0.517 221 V N -0.787 119.114 119.914 -0.021 0.000 2.999 221 V HA 0.666 4.787 4.120 0.001 0.000 0.307 221 V C 0.715 176.816 176.094 0.012 0.000 1.084 221 V CA -0.014 62.283 62.300 -0.006 0.000 1.155 221 V CB 1.165 32.970 31.823 -0.030 0.000 0.975 221 V HN 0.936 nan 8.190 nan 0.000 0.490 222 V N -0.585 119.348 119.914 0.031 0.000 3.141 222 V HA 0.599 4.720 4.120 0.001 0.000 0.312 222 V C -2.038 174.082 176.094 0.044 0.000 1.157 222 V CA -2.004 60.317 62.300 0.035 0.000 1.041 222 V CB 1.127 32.973 31.823 0.038 0.000 1.071 222 V HN 0.560 nan 8.190 nan 0.000 0.441 223 P HA -0.177 nan 4.420 nan 0.000 0.216 223 P C 1.792 179.123 177.300 0.051 0.000 1.154 223 P CA 2.554 65.679 63.100 0.043 0.000 0.865 223 P CB 0.004 31.724 31.700 0.034 0.000 0.789 224 S N -1.718 114.014 115.700 0.053 0.000 2.500 224 S HA -0.134 4.336 4.470 0.001 0.000 0.239 224 S C 1.448 176.097 174.600 0.082 0.000 0.989 224 S CA 1.073 59.307 58.200 0.058 0.000 0.951 224 S CB -0.979 62.256 63.200 0.057 0.000 0.759 224 S HN 0.151 nan 8.310 nan 0.000 0.523 225 D N 1.570 122.031 120.400 0.103 0.000 2.363 225 D HA 0.037 4.677 4.640 0.001 0.000 0.220 225 D C 0.722 177.142 176.300 0.200 0.000 0.994 225 D CA 0.395 54.491 54.000 0.159 0.000 0.890 225 D CB -0.125 40.752 40.800 0.129 0.000 0.906 225 D HN 0.581 nan 8.370 nan 0.000 0.530 226 K N 0.764 121.243 120.400 0.132 0.000 2.524 226 K HA 0.217 4.538 4.320 0.001 0.000 0.279 226 K C 0.360 177.016 176.600 0.094 0.000 0.993 226 K CA 0.451 56.814 56.287 0.126 0.000 1.030 226 K CB 0.350 32.894 32.500 0.074 0.000 0.891 226 K HN 0.130 nan 8.250 nan 0.000 0.488 227 G N 2.363 111.225 108.800 0.102 0.000 2.345 227 G HA2 -0.003 3.958 3.960 0.001 0.000 0.285 227 G HA3 -0.003 3.958 3.960 0.001 0.000 0.285 227 G C -1.766 173.074 174.900 -0.099 0.000 1.297 227 G CA -0.933 44.128 45.100 -0.066 0.000 0.875 227 G HN 0.597 nan 8.290 nan 0.000 0.506 228 N N -0.191 118.329 118.700 -0.301 0.000 2.399 228 N HA 0.611 5.352 4.740 0.001 0.000 0.295 228 N C -1.640 173.548 175.510 -0.536 0.000 1.048 228 N CA -0.078 52.818 53.050 -0.256 0.000 0.886 228 N CB 1.557 39.933 38.487 -0.185 0.000 1.185 228 N HN 0.407 nan 8.380 nan 0.000 0.487 229 Y N 0.103 120.315 120.300 -0.147 0.000 2.326 229 Y HA 0.306 4.857 4.550 0.001 0.000 0.331 229 Y C 0.220 176.120 175.900 0.001 0.000 0.962 229 Y CA -0.582 57.469 58.100 -0.082 0.000 1.167 229 Y CB 1.726 40.103 38.460 -0.137 0.000 1.148 229 Y HN 0.228 nan 8.280 nan 0.000 0.463 230 T N 3.171 117.803 114.554 0.130 0.000 2.797 230 T HA 0.429 4.779 4.350 0.001 0.000 0.279 230 T C -0.570 174.064 174.700 -0.111 0.000 0.991 230 T CA -0.667 61.427 62.100 -0.010 0.000 0.979 230 T CB 0.319 69.145 68.868 -0.069 0.000 0.943 230 T HN 0.761 nan 8.240 nan 0.000 0.444 231 c N 2.264 120.619 118.600 -0.409 0.000 2.295 231 c HA 0.876 5.446 4.570 0.001 0.000 0.331 231 c C -0.137 173.773 174.090 -0.299 0.000 1.280 231 c CA -0.887 54.943 56.329 -0.832 0.000 1.746 231 c CB -0.710 41.049 42.510 -1.252 0.000 2.328 231 c HN 0.623 nan 8.230 nan 0.000 0.521 232 V N 4.754 124.535 119.914 -0.222 0.000 2.409 232 V HA 0.614 4.734 4.120 0.001 0.000 0.291 232 V C -0.105 175.984 176.094 -0.009 0.000 1.020 232 V CA -0.274 61.995 62.300 -0.052 0.000 0.848 232 V CB 1.352 33.157 31.823 -0.029 0.000 0.990 232 V HN 0.856 nan 8.190 nan 0.000 0.430 233 V N 5.483 125.411 119.914 0.022 0.000 2.540 233 V HA 0.691 4.812 4.120 0.001 0.000 0.302 233 V C -0.283 175.785 176.094 -0.043 0.000 1.035 233 V CA -0.419 61.889 62.300 0.014 0.000 0.873 233 V CB 1.789 33.597 31.823 -0.026 0.000 0.992 233 V HN 1.082 nan 8.190 nan 0.000 0.428 234 E N 3.817 124.018 120.200 0.002 0.000 2.412 234 E HA 0.672 5.023 4.350 0.001 0.000 0.279 234 E C -1.608 174.993 176.600 0.001 0.000 0.984 234 E CA -0.990 55.400 56.400 -0.017 0.000 0.788 234 E CB 2.804 32.495 29.700 -0.016 0.000 1.277 234 E HN 0.651 nan 8.360 nan 0.000 0.455 235 N N -1.067 117.620 118.700 -0.023 0.000 3.316 235 N HA 0.238 4.979 4.740 0.001 0.000 0.300 235 N C 0.606 176.040 175.510 -0.126 0.000 1.567 235 N CA 0.019 53.039 53.050 -0.049 0.000 0.821 235 N CB 0.020 38.499 38.487 -0.013 0.000 1.748 235 N HN 0.566 nan 8.380 nan 0.000 0.603 236 E N -0.849 119.187 120.200 -0.273 0.000 2.267 236 E HA -0.113 4.237 4.350 0.001 0.000 0.197 236 E C 0.619 176.965 176.600 -0.424 0.000 0.998 236 E CA 1.570 57.723 56.400 -0.411 0.000 0.830 236 E CB -1.195 28.137 29.700 -0.615 0.000 0.751 236 E HN 0.621 nan 8.360 nan 0.000 0.491 237 Y N -1.015 119.276 120.300 -0.015 0.000 2.485 237 Y HA 0.496 5.046 4.550 0.001 0.000 0.260 237 Y C 1.253 177.130 175.900 -0.037 0.000 1.173 237 Y CA -0.048 58.037 58.100 -0.025 0.000 1.252 237 Y CB 1.128 39.573 38.460 -0.026 0.000 1.123 237 Y HN 0.447 nan 8.280 nan 0.000 0.524 238 G N -0.660 108.169 108.800 0.049 0.000 2.325 238 G HA2 0.351 4.312 3.960 0.001 0.000 0.297 238 G HA3 0.351 4.312 3.960 0.001 0.000 0.297 238 G C -1.815 173.064 174.900 -0.035 0.000 1.448 238 G CA -0.755 44.348 45.100 0.005 0.000 0.838 238 G HN -0.121 nan 8.290 nan 0.000 0.579 239 S N -0.537 115.131 115.700 -0.053 0.000 2.614 239 S HA 0.751 5.221 4.470 0.001 0.000 0.275 239 S C -0.529 174.019 174.600 -0.086 0.000 1.161 239 S CA -0.506 57.655 58.200 -0.065 0.000 0.969 239 S CB 0.505 63.684 63.200 -0.035 0.000 1.059 239 S HN 1.458 nan 8.310 nan 0.000 0.482 240 I N 2.711 123.203 120.570 -0.130 0.000 2.828 240 I HA 0.718 4.889 4.170 0.001 0.000 0.302 240 I C -0.983 175.158 176.117 0.040 0.000 1.101 240 I CA -0.923 60.306 61.300 -0.118 0.000 1.031 240 I CB 2.426 40.200 38.000 -0.377 0.000 1.231 240 I HN 0.740 nan 8.210 nan 0.000 0.427 241 N N 1.793 120.602 118.700 0.181 0.000 2.525 241 N HA 0.501 5.242 4.740 0.001 0.000 0.270 241 N C -1.752 173.928 175.510 0.283 0.000 1.321 241 N CA -0.648 52.537 53.050 0.225 0.000 0.797 241 N CB 2.607 41.125 38.487 0.052 0.000 1.529 241 N HN 0.908 nan 8.380 nan 0.000 0.491 242 H N -1.003 118.030 119.070 -0.061 0.000 2.974 242 H HA 0.487 5.044 4.556 0.001 0.000 0.366 242 H C -1.617 173.488 175.328 -0.371 0.000 1.155 242 H CA -0.058 55.825 56.048 -0.275 0.000 1.186 242 H CB 2.271 31.680 29.762 -0.588 0.000 1.799 242 H HN 0.576 nan 8.280 nan 0.000 0.541 243 T N 4.227 118.249 114.554 -0.886 0.000 2.824 243 T HA 0.343 4.694 4.350 0.001 0.000 0.282 243 T C -1.195 173.077 174.700 -0.713 0.000 0.993 243 T CA -0.449 61.287 62.100 -0.607 0.000 0.967 243 T CB 0.394 69.062 68.868 -0.333 0.000 0.960 243 T HN 0.384 nan 8.240 nan 0.000 0.441 244 Y N 0.359 120.467 120.300 -0.320 0.000 2.446 244 Y HA 0.590 5.140 4.550 0.001 0.000 0.338 244 Y C 1.071 176.850 175.900 -0.202 0.000 1.055 244 Y CA -0.913 56.989 58.100 -0.330 0.000 1.101 244 Y CB 1.139 39.090 38.460 -0.850 0.000 1.221 244 Y HN 0.880 nan 8.280 nan 0.000 0.460 245 H N 2.412 121.565 119.070 0.139 0.000 2.489 245 H HA 0.712 5.268 4.556 0.001 0.000 0.343 245 H C -1.800 173.681 175.328 0.255 0.000 1.086 245 H CA -0.986 55.148 56.048 0.144 0.000 1.198 245 H CB 1.758 31.577 29.762 0.095 0.000 1.490 245 H HN 0.600 nan 8.280 nan 0.000 0.504 246 L N 3.060 124.463 121.223 0.301 0.000 2.329 246 L HA 0.618 4.959 4.340 0.001 0.000 0.279 246 L C -1.033 175.961 176.870 0.206 0.000 1.014 246 L CA -0.600 54.435 54.840 0.324 0.000 0.814 246 L CB 2.152 44.448 42.059 0.396 0.000 1.257 246 L HN 0.817 nan 8.230 nan 0.000 0.424 247 D N 3.066 123.562 120.400 0.160 0.000 2.879 247 D HA 0.513 5.154 4.640 0.001 0.000 0.236 247 D C -1.470 174.878 176.300 0.080 0.000 1.171 247 D CA -0.051 54.012 54.000 0.105 0.000 0.868 247 D CB 2.718 43.569 40.800 0.085 0.000 1.598 247 D HN 0.322 nan 8.370 nan 0.000 0.497 248 V N 2.463 122.414 119.914 0.062 0.000 2.495 248 V HA 0.522 4.643 4.120 0.001 0.000 0.298 248 V C -0.074 176.041 176.094 0.035 0.000 1.031 248 V CA -0.752 61.574 62.300 0.043 0.000 0.871 248 V CB 2.020 33.867 31.823 0.040 0.000 0.988 248 V HN 0.326 nan 8.190 nan 0.000 0.432 249 V N 3.798 123.728 119.914 0.027 0.000 2.487 249 V HA 0.406 4.527 4.120 0.001 0.000 0.298 249 V C -0.149 175.958 176.094 0.022 0.000 1.028 249 V CA -0.772 61.543 62.300 0.025 0.000 0.860 249 V CB 1.853 33.690 31.823 0.023 0.000 0.991 249 V HN 0.923 nan 8.190 nan 0.000 0.427 250 E N 4.491 124.705 120.200 0.024 0.000 2.259 250 E HA 0.426 4.776 4.350 0.001 0.000 0.281 250 E C -0.526 176.091 176.600 0.029 0.000 1.037 250 E CA -0.641 55.774 56.400 0.025 0.000 0.854 250 E CB 0.981 30.696 29.700 0.026 0.000 1.051 250 E HN 0.372 nan 8.360 nan 0.000 0.409 251 R N 1.239 121.756 120.500 0.028 0.000 2.668 251 R HA 0.388 4.728 4.340 0.001 0.000 0.279 251 R C -0.503 175.830 176.300 0.055 0.000 0.976 251 R CA -0.763 55.357 56.100 0.033 0.000 0.978 251 R CB 1.737 32.047 30.300 0.017 0.000 1.133 251 R HN 0.373 nan 8.270 nan 0.000 0.484 252 S N 2.798 118.544 115.700 0.077 0.000 2.653 252 S HA 0.345 4.816 4.470 0.001 0.000 0.272 252 S C -2.108 172.566 174.600 0.124 0.000 1.221 252 S CA -1.294 57.004 58.200 0.162 0.000 1.149 252 S CB 0.773 64.084 63.200 0.185 0.000 1.029 252 S HN 0.346 nan 8.310 nan 0.000 0.481 253 P HA 0.222 nan 4.420 nan 0.000 0.237 253 P C -0.742 176.409 177.300 -0.248 0.000 1.723 253 P CA -0.126 62.895 63.100 -0.132 0.000 0.882 253 P CB -0.522 31.076 31.700 -0.169 0.000 1.810 254 H N -0.238 118.832 119.070 -0.001 0.000 2.616 254 H HA 0.425 4.982 4.556 0.001 0.000 0.353 254 H C 1.134 176.461 175.328 -0.001 0.000 1.170 254 H CA -0.794 55.252 56.048 -0.003 0.000 1.212 254 H CB 1.222 30.982 29.762 -0.004 0.000 1.653 254 H HN 0.084 nan 8.280 nan 0.000 0.537 255 R N 1.038 121.612 120.500 0.124 0.000 2.726 255 R HA 0.304 4.644 4.340 0.001 0.000 0.272 255 R C -2.584 173.752 176.300 0.060 0.000 1.097 255 R CA -1.689 54.449 56.100 0.063 0.000 1.198 255 R CB -0.517 29.805 30.300 0.036 0.000 1.114 255 R HN 0.296 nan 8.270 nan 0.000 0.550 256 P HA 0.016 nan 4.420 nan 0.000 0.266 256 P C -0.669 176.626 177.300 -0.009 0.000 1.195 256 P CA 0.385 63.491 63.100 0.010 0.000 0.768 256 P CB 0.410 32.097 31.700 -0.022 0.000 0.838 257 I N 3.376 123.955 120.570 0.015 0.000 2.404 257 I HA 0.306 4.476 4.170 0.001 0.000 0.293 257 I C 0.014 176.141 176.117 0.017 0.000 0.992 257 I CA -0.689 60.614 61.300 0.005 0.000 1.149 257 I CB 0.984 38.991 38.000 0.011 0.000 1.315 257 I HN 0.070 nan 8.210 nan 0.000 0.446 258 L N 5.324 126.480 121.223 -0.112 0.000 2.334 258 L HA 0.448 4.788 4.340 0.001 0.000 0.272 258 L C 0.025 176.893 176.870 -0.005 0.000 1.020 258 L CA -0.807 53.916 54.840 -0.195 0.000 0.812 258 L CB 1.515 43.148 42.059 -0.710 0.000 1.264 258 L HN 0.573 nan 8.230 nan 0.000 0.439 259 Q N 1.612 121.473 119.800 0.100 0.000 2.313 259 Q HA 0.341 4.682 4.340 0.001 0.000 0.266 259 Q C -0.233 175.932 176.000 0.276 0.000 0.989 259 Q CA -0.497 55.420 55.803 0.189 0.000 0.890 259 Q CB 1.360 30.211 28.738 0.189 0.000 1.200 259 Q HN 0.719 nan 8.270 nan 0.000 0.396 260 A N 3.092 126.048 122.820 0.225 0.000 2.498 260 A HA 0.432 4.753 4.320 0.001 0.000 0.239 260 A C 1.163 178.814 177.584 0.112 0.000 1.068 260 A CA 0.630 52.762 52.037 0.158 0.000 0.766 260 A CB -0.271 18.768 19.000 0.065 0.000 1.003 260 A HN 1.312 nan 8.150 nan 0.000 0.497 261 G N 0.478 109.312 108.800 0.056 0.000 2.217 261 G HA2 -0.188 3.773 3.960 0.001 0.000 0.246 261 G HA3 -0.188 3.773 3.960 0.001 0.000 0.246 261 G C -0.005 174.974 174.900 0.131 0.000 0.990 261 G CA 0.388 45.532 45.100 0.074 0.000 0.627 261 G HN 0.901 nan 8.290 nan 0.000 0.522 262 L N 2.361 123.705 121.223 0.202 0.000 2.365 262 L HA 0.518 4.858 4.340 0.001 0.000 0.273 262 L C -1.889 175.156 176.870 0.292 0.000 1.000 262 L CA -2.402 52.575 54.840 0.228 0.000 0.819 262 L CB 2.460 44.631 42.059 0.187 0.000 1.284 262 L HN -0.058 nan 8.230 nan 0.000 0.418 263 P HA 0.193 nan 4.420 nan 0.000 0.274 263 P C -1.085 176.388 177.300 0.288 0.000 1.246 263 P CA -0.385 62.923 63.100 0.347 0.000 0.795 263 P CB 1.321 33.324 31.700 0.505 0.000 1.006 264 A N 1.848 124.848 122.820 0.300 0.000 2.306 264 A HA 0.392 4.712 4.320 0.001 0.000 0.330 264 A C 0.312 178.084 177.584 0.313 0.000 1.146 264 A CA -0.764 51.413 52.037 0.234 0.000 0.827 264 A CB 0.068 19.157 19.000 0.148 0.000 1.178 264 A HN 0.518 nan 8.150 nan 0.000 0.490 265 N N 0.182 119.038 118.700 0.261 0.000 2.374 265 N HA 0.395 5.135 4.740 0.001 0.000 0.241 265 N C -0.134 175.510 175.510 0.222 0.000 1.262 265 N CA 0.969 54.200 53.050 0.301 0.000 0.880 265 N CB 0.936 39.565 38.487 0.237 0.000 1.105 265 N HN 0.874 nan 8.380 nan 0.000 0.438 266 A N 0.087 123.043 122.820 0.227 0.000 2.539 266 A HA 0.637 4.957 4.320 0.001 0.000 0.296 266 A C -0.705 176.922 177.584 0.073 0.000 1.073 266 A CA -0.585 51.483 52.037 0.052 0.000 0.700 266 A CB 1.701 20.586 19.000 -0.193 0.000 1.296 266 A HN 0.472 nan 8.150 nan 0.000 0.405 267 S N -0.320 115.392 115.700 0.021 0.000 2.549 267 S HA 0.892 5.362 4.470 0.001 0.000 0.280 267 S C -0.703 173.897 174.600 0.001 0.000 1.109 267 S CA 0.220 58.440 58.200 0.032 0.000 0.905 267 S CB 1.886 65.109 63.200 0.038 0.000 1.081 267 S HN 1.728 nan 8.310 nan 0.000 0.477 268 T N 1.111 115.670 114.554 0.010 0.000 2.749 268 T HA 0.624 4.974 4.350 0.001 0.000 0.310 268 T C -0.896 173.810 174.700 0.009 0.000 1.496 268 T CA 0.132 62.230 62.100 -0.003 0.000 1.006 268 T CB 0.522 69.377 68.868 -0.023 0.000 1.457 268 T HN 1.172 nan 8.240 nan 0.000 0.497 269 V N 2.652 122.569 119.914 0.004 0.000 2.785 269 V HA 0.749 4.870 4.120 0.001 0.000 0.300 269 V C 0.959 177.059 176.094 0.010 0.000 1.062 269 V CA -0.578 61.728 62.300 0.009 0.000 1.029 269 V CB 0.858 32.684 31.823 0.004 0.000 1.024 269 V HN 0.875 nan 8.190 nan 0.000 0.477 270 V N 3.984 123.907 119.914 0.015 0.000 2.720 270 V HA 0.405 4.525 4.120 0.001 0.000 0.307 270 V C 1.691 177.791 176.094 0.010 0.000 1.071 270 V CA 1.946 64.257 62.300 0.017 0.000 1.199 270 V CB 0.147 31.981 31.823 0.018 0.000 0.900 270 V HN 2.238 nan 8.190 nan 0.000 0.494 271 G N 3.075 111.881 108.800 0.009 0.000 2.175 271 G HA2 -0.140 3.821 3.960 0.001 0.000 0.244 271 G HA3 -0.140 3.821 3.960 0.001 0.000 0.244 271 G C 0.511 175.408 174.900 -0.004 0.000 0.982 271 G CA 0.091 45.192 45.100 0.003 0.000 0.641 271 G HN 1.376 nan 8.290 nan 0.000 0.527 272 G N -0.716 108.080 108.800 -0.007 0.000 2.543 272 G HA2 0.551 4.512 3.960 0.001 0.000 0.290 272 G HA3 0.551 4.512 3.960 0.001 0.000 0.290 272 G C -0.861 174.024 174.900 -0.026 0.000 1.310 272 G CA 0.110 45.200 45.100 -0.018 0.000 1.025 272 G HN 0.214 nan 8.290 nan 0.000 0.502 273 D N -1.805 118.571 120.400 -0.039 0.000 2.342 273 D HA 0.613 5.253 4.640 0.001 0.000 0.243 273 D C -0.627 175.623 176.300 -0.084 0.000 1.019 273 D CA -0.181 53.790 54.000 -0.048 0.000 0.864 273 D CB 2.460 43.236 40.800 -0.040 0.000 1.315 273 D HN 0.288 nan 8.370 nan 0.000 0.468 274 V N 0.465 120.306 119.914 -0.121 0.000 3.216 274 V HA 0.674 4.795 4.120 0.001 0.000 0.302 274 V C -1.814 174.084 176.094 -0.327 0.000 1.286 274 V CA -0.629 61.520 62.300 -0.251 0.000 1.048 274 V CB 2.253 33.864 31.823 -0.353 0.000 1.081 274 V HN 0.763 nan 8.190 nan 0.000 0.442 275 E N 2.536 122.419 120.200 -0.529 0.000 2.408 275 E HA 0.683 5.033 4.350 0.001 0.000 0.275 275 E C -2.126 173.946 176.600 -0.880 0.000 0.935 275 E CA -0.713 55.322 56.400 -0.608 0.000 0.775 275 E CB 2.456 31.917 29.700 -0.397 0.000 1.277 275 E HN 0.353 nan 8.360 nan 0.000 0.455 276 F N 0.821 120.490 119.950 -0.468 0.000 2.539 276 F HA 0.415 4.943 4.527 0.001 0.000 0.318 276 F C -0.703 174.964 175.800 -0.222 0.000 1.135 276 F CA -0.828 56.974 58.000 -0.329 0.000 0.915 276 F CB 2.233 40.957 39.000 -0.459 0.000 1.176 276 F HN 0.299 nan 8.300 nan 0.000 0.440 277 V N 2.300 122.350 119.914 0.226 0.000 2.630 277 V HA 0.604 4.724 4.120 0.001 0.000 0.305 277 V C -0.527 175.799 176.094 0.388 0.000 1.046 277 V CA -0.829 61.617 62.300 0.243 0.000 0.934 277 V CB 1.911 33.797 31.823 0.105 0.000 1.003 277 V HN 0.931 nan 8.190 nan 0.000 0.451 278 c N 4.331 123.120 118.600 0.315 0.000 2.698 278 c HA 0.712 5.282 4.570 0.001 0.000 0.309 278 c C -0.944 173.159 174.090 0.021 0.000 1.186 278 c CA -0.692 55.712 56.329 0.124 0.000 1.474 278 c CB 1.660 44.121 42.510 -0.080 0.000 2.020 278 c HN 0.869 nan 8.230 nan 0.000 0.474 279 K N 4.349 124.727 120.400 -0.038 0.000 2.535 279 K HA 0.617 4.938 4.320 0.001 0.000 0.253 279 K C -1.234 175.237 176.600 -0.215 0.000 0.953 279 K CA -0.196 56.024 56.287 -0.113 0.000 0.863 279 K CB 1.558 34.044 32.500 -0.023 0.000 1.111 279 K HN 0.633 nan 8.250 nan 0.000 0.431 280 V N 4.725 124.438 119.914 -0.334 0.000 2.547 280 V HA 0.508 4.629 4.120 0.001 0.000 0.299 280 V C -0.904 174.869 176.094 -0.535 0.000 1.040 280 V CA -0.783 61.325 62.300 -0.321 0.000 0.913 280 V CB 1.304 32.996 31.823 -0.218 0.000 0.992 280 V HN 0.524 nan 8.190 nan 0.000 0.449 281 Y N 1.756 122.021 120.300 -0.059 0.000 2.406 281 Y HA 0.724 5.274 4.550 0.001 0.000 0.340 281 Y C 0.181 176.060 175.900 -0.034 0.000 0.975 281 Y CA -0.411 57.665 58.100 -0.040 0.000 1.056 281 Y CB 2.362 40.797 38.460 -0.042 0.000 1.210 281 Y HN 0.630 nan 8.280 nan 0.000 0.448 282 S N 1.003 116.768 115.700 0.108 0.000 2.558 282 S HA 0.176 4.647 4.470 0.001 0.000 0.277 282 S C -0.459 174.180 174.600 0.065 0.000 1.143 282 S CA -0.627 57.616 58.200 0.073 0.000 0.865 282 S CB 1.376 64.597 63.200 0.035 0.000 1.102 282 S HN 0.802 nan 8.310 nan 0.000 0.454 283 D N 2.635 123.075 120.400 0.066 0.000 2.232 283 D HA 0.270 4.910 4.640 0.001 0.000 0.220 283 D C 0.911 177.235 176.300 0.039 0.000 0.982 283 D CA 1.149 55.182 54.000 0.055 0.000 0.892 283 D CB -0.327 40.510 40.800 0.062 0.000 1.040 283 D HN 0.792 nan 8.370 nan 0.000 0.463 284 A N 1.005 123.847 122.820 0.037 0.000 2.511 284 A HA 0.145 4.465 4.320 0.001 0.000 0.242 284 A C 0.189 177.788 177.584 0.026 0.000 1.069 284 A CA -0.089 51.964 52.037 0.026 0.000 0.763 284 A CB 0.070 19.084 19.000 0.023 0.000 1.001 284 A HN 0.279 nan 8.150 nan 0.000 0.498 285 Q N 2.009 121.823 119.800 0.023 0.000 2.320 285 Q HA 0.137 4.478 4.340 0.001 0.000 0.311 285 Q C -2.005 174.014 176.000 0.031 0.000 1.083 285 Q CA -0.198 55.619 55.803 0.024 0.000 1.001 285 Q CB 0.234 28.987 28.738 0.025 0.000 1.074 285 Q HN 0.581 nan 8.270 nan 0.000 0.379 286 P HA 0.167 nan 4.420 nan 0.000 0.287 286 P C -1.335 175.996 177.300 0.051 0.000 1.270 286 P CA -0.428 62.687 63.100 0.025 0.000 0.844 286 P CB 1.151 32.842 31.700 -0.014 0.000 1.068 287 H N 3.020 122.069 119.070 -0.034 0.000 2.551 287 H HA 0.441 4.997 4.556 0.001 0.000 0.321 287 H C -0.852 174.441 175.328 -0.058 0.000 1.028 287 H CA -0.666 55.361 56.048 -0.035 0.000 1.215 287 H CB 0.680 30.427 29.762 -0.025 0.000 1.414 287 H HN 0.301 nan 8.280 nan 0.000 0.480 288 I N 5.321 125.580 120.570 -0.518 0.000 2.412 288 I HA 0.231 4.402 4.170 0.001 0.000 0.296 288 I C -0.375 175.456 176.117 -0.477 0.000 0.987 288 I CA -0.615 60.431 61.300 -0.422 0.000 1.180 288 I CB 1.876 39.701 38.000 -0.292 0.000 1.340 288 I HN 0.590 nan 8.210 nan 0.000 0.455 289 Q N 4.190 123.769 119.800 -0.368 0.000 2.462 289 Q HA 0.493 4.834 4.340 0.001 0.000 0.285 289 Q C -2.208 173.644 176.000 -0.248 0.000 1.035 289 Q CA -1.021 54.657 55.803 -0.209 0.000 0.799 289 Q CB 1.976 30.656 28.738 -0.096 0.000 1.452 289 Q HN 0.523 nan 8.270 nan 0.000 0.404 290 W N 1.766 123.033 121.300 -0.054 0.000 2.529 290 W HA 0.664 5.325 4.660 0.001 0.000 0.321 290 W C -0.685 175.795 176.519 -0.065 0.000 1.047 290 W CA -0.431 56.890 57.345 -0.041 0.000 1.216 290 W CB 1.447 30.910 29.460 0.004 0.000 1.357 290 W HN 0.467 nan 8.180 nan 0.000 0.489 291 I N 3.618 124.254 120.570 0.109 0.000 2.569 291 I HA 0.358 4.529 4.170 0.001 0.000 0.296 291 I C -0.109 175.903 176.117 -0.174 0.000 1.028 291 I CA -1.456 59.817 61.300 -0.045 0.000 1.082 291 I CB 1.797 39.723 38.000 -0.124 0.000 1.264 291 I HN 0.084 nan 8.210 nan 0.000 0.429 292 K N 3.763 124.001 120.400 -0.270 0.000 2.244 292 K HA 0.447 4.768 4.320 0.001 0.000 0.260 292 K C -0.489 175.905 176.600 -0.343 0.000 0.951 292 K CA -0.463 55.525 56.287 -0.499 0.000 0.826 292 K CB 1.122 33.304 32.500 -0.530 0.000 1.108 292 K HN 0.849 nan 8.250 nan 0.000 0.433 293 H N 2.705 121.558 119.070 -0.362 0.000 2.934 293 H HA 0.434 4.990 4.556 0.001 0.000 0.273 293 H C 0.303 175.521 175.328 -0.183 0.000 1.121 293 H CA -0.229 55.671 56.048 -0.247 0.000 1.451 293 H CB -0.069 29.542 29.762 -0.253 0.000 1.469 293 H HN 0.500 nan 8.280 nan 0.000 0.476 308 Y N 2.561 122.827 120.300 -0.057 0.000 2.531 308 Y HA 0.557 5.108 4.550 0.001 0.000 0.347 308 Y C 0.065 175.916 175.900 -0.082 0.000 1.024 308 Y CA -0.481 57.584 58.100 -0.059 0.000 1.306 308 Y CB 0.332 38.764 38.460 -0.046 0.000 1.149 308 Y HN 0.390 nan 8.280 nan 0.000 0.527 309 L N 3.705 124.876 121.223 -0.085 0.000 2.319 309 L HA 0.897 5.237 4.340 0.001 0.000 0.267 309 L C 0.189 177.007 176.870 -0.087 0.000 1.011 309 L CA -1.295 53.482 54.840 -0.106 0.000 0.818 309 L CB 1.997 43.986 42.059 -0.116 0.000 1.316 309 L HN 0.735 nan 8.230 nan 0.000 0.432 310 K N 1.397 121.738 120.400 -0.099 0.000 2.541 310 K HA 0.613 4.934 4.320 0.001 0.000 0.250 310 K C -1.037 175.528 176.600 -0.058 0.000 0.950 310 K CA -0.528 55.716 56.287 -0.072 0.000 0.805 310 K CB 1.583 34.037 32.500 -0.077 0.000 1.166 310 K HN 0.331 nan 8.250 nan 0.000 0.430 311 V N 5.177 125.076 119.914 -0.025 0.000 2.415 311 V HA 0.141 4.262 4.120 0.001 0.000 0.267 311 V C 1.456 177.568 176.094 0.030 0.000 1.042 311 V CA -0.102 62.202 62.300 0.007 0.000 1.000 311 V CB 0.277 32.112 31.823 0.020 0.000 1.015 311 V HN 0.850 nan 8.190 nan 0.000 0.478 312 L N 3.418 124.677 121.223 0.060 0.000 2.162 312 L HA 0.248 4.589 4.340 0.001 0.000 0.205 312 L C 1.024 177.952 176.870 0.096 0.000 1.086 312 L CA 0.902 55.789 54.840 0.078 0.000 0.778 312 L CB -0.068 42.056 42.059 0.108 0.000 0.928 312 L HN 0.581 nan 8.230 nan 0.000 0.446 313 K N -0.169 120.315 120.400 0.139 0.000 2.572 313 K HA 0.648 4.968 4.320 0.001 0.000 0.263 313 K C -2.065 174.617 176.600 0.138 0.000 0.932 313 K CA -0.426 55.946 56.287 0.141 0.000 0.838 313 K CB 2.325 34.927 32.500 0.169 0.000 1.366 313 K HN -0.077 nan 8.250 nan 0.000 0.425 314 A N 1.984 124.861 122.820 0.094 0.000 2.486 314 A HA 0.787 5.108 4.320 0.001 0.000 0.300 314 A C -1.040 176.568 177.584 0.040 0.000 1.048 314 A CA -0.449 51.617 52.037 0.047 0.000 0.696 314 A CB 1.570 20.642 19.000 0.120 0.000 1.278 314 A HN 0.828 nan 8.150 nan 0.000 0.405 315 A N 0.647 123.412 122.820 -0.093 0.000 2.466 315 A HA 0.717 5.037 4.320 0.001 0.000 0.238 315 A C 0.844 178.515 177.584 0.144 0.000 1.074 315 A CA 0.843 52.864 52.037 -0.026 0.000 0.774 315 A CB 0.093 18.998 19.000 -0.158 0.000 1.015 315 A HN 2.683 nan 8.150 nan 0.000 0.498 316 G N -1.022 107.841 108.800 0.104 0.000 2.317 316 G HA2 0.367 4.328 3.960 0.001 0.000 0.293 316 G HA3 0.367 4.328 3.960 0.001 0.000 0.293 316 G C 0.255 175.193 174.900 0.062 0.000 1.287 316 G CA 0.006 45.167 45.100 0.102 0.000 0.850 316 G HN 0.935 nan 8.290 nan 0.000 0.515 317 V N 0.737 120.681 119.914 0.049 0.000 2.490 317 V HA -0.097 4.023 4.120 0.001 0.000 0.250 317 V C 2.986 179.100 176.094 0.033 0.000 1.061 317 V CA 3.322 65.643 62.300 0.035 0.000 1.064 317 V CB -0.989 30.850 31.823 0.027 0.000 0.670 317 V HN 1.038 nan 8.190 nan 0.000 0.461 318 N N -1.419 117.303 118.700 0.037 0.000 2.336 318 N HA 0.030 4.771 4.740 0.001 0.000 0.189 318 N C 0.904 176.437 175.510 0.039 0.000 1.113 318 N CA 0.958 54.029 53.050 0.034 0.000 0.858 318 N CB 0.385 38.891 38.487 0.032 0.000 0.970 318 N HN 0.504 nan 8.380 nan 0.000 0.471 319 T N 0.872 115.453 114.554 0.046 0.000 3.296 319 T HA 0.243 4.593 4.350 0.001 0.000 0.333 319 T C -0.337 174.391 174.700 0.045 0.000 1.280 319 T CA -0.397 61.732 62.100 0.049 0.000 1.558 319 T CB 0.393 69.296 68.868 0.058 0.000 0.929 319 T HN 0.248 nan 8.240 nan 0.000 0.596 320 T N 2.107 116.684 114.554 0.039 0.000 2.855 320 T HA -0.002 4.348 4.350 0.001 0.000 0.322 320 T C 1.197 175.915 174.700 0.029 0.000 1.088 320 T CA -0.091 62.029 62.100 0.033 0.000 1.104 320 T CB 0.425 69.310 68.868 0.028 0.000 0.996 320 T HN 0.359 nan 8.240 nan 0.000 0.549 321 D N 1.499 121.910 120.400 0.019 0.000 2.310 321 D HA -0.033 4.607 4.640 0.001 0.000 0.212 321 D C 2.334 178.643 176.300 0.015 0.000 0.965 321 D CA 1.092 55.096 54.000 0.008 0.000 0.879 321 D CB -0.266 40.530 40.800 -0.006 0.000 0.921 321 D HN 0.660 nan 8.370 nan 0.000 0.510 322 K N 1.023 121.436 120.400 0.021 0.000 2.074 322 K HA -0.141 4.179 4.320 0.001 0.000 0.209 322 K C 1.903 178.526 176.600 0.039 0.000 1.048 322 K CA 2.078 58.380 56.287 0.025 0.000 0.926 322 K CB -1.142 31.373 32.500 0.026 0.000 0.713 322 K HN 0.445 nan 8.250 nan 0.000 0.444 323 E N -0.322 119.909 120.200 0.052 0.000 2.660 323 E HA 0.431 4.782 4.350 0.001 0.000 0.216 323 E C 1.320 177.976 176.600 0.094 0.000 0.986 323 E CA 0.125 56.571 56.400 0.076 0.000 1.037 323 E CB 0.154 29.906 29.700 0.086 0.000 1.041 323 E HN 0.365 nan 8.360 nan 0.000 0.480 324 I N 1.028 121.651 120.570 0.088 0.000 2.761 324 I HA -0.014 4.157 4.170 0.001 0.000 0.261 324 I C 1.413 177.679 176.117 0.249 0.000 1.198 324 I CA 1.164 62.544 61.300 0.135 0.000 1.482 324 I CB -0.217 37.819 38.000 0.059 0.000 1.100 324 I HN 0.395 nan 8.210 nan 0.000 0.445 325 E N -0.265 120.039 120.200 0.173 0.000 2.511 325 E HA -0.004 4.346 4.350 0.001 0.000 0.196 325 E C 0.320 177.121 176.600 0.334 0.000 1.066 325 E CA -0.011 56.527 56.400 0.230 0.000 0.871 325 E CB 0.453 30.197 29.700 0.074 0.000 0.863 325 E HN 0.127 nan 8.360 nan 0.000 0.520 326 V N 1.400 121.412 119.914 0.163 0.000 2.531 326 V HA 0.374 4.495 4.120 0.001 0.000 0.301 326 V C -1.626 174.174 176.094 -0.491 0.000 1.034 326 V CA -1.024 61.179 62.300 -0.161 0.000 0.865 326 V CB 1.685 33.345 31.823 -0.272 0.000 0.995 326 V HN 0.019 nan 8.190 nan 0.000 0.424 327 L N 7.931 128.616 121.223 -0.897 0.000 2.305 327 L HA 0.653 4.993 4.340 0.001 0.000 0.284 327 L C -1.382 175.046 176.870 -0.737 0.000 1.013 327 L CA 0.007 54.288 54.840 -0.931 0.000 0.819 327 L CB 1.386 42.559 42.059 -1.477 0.000 1.227 327 L HN 0.667 nan 8.230 nan 0.000 0.417 328 Y N 5.465 125.618 120.300 -0.245 0.000 2.342 328 Y HA 0.649 5.199 4.550 0.001 0.000 0.334 328 Y C -0.101 175.715 175.900 -0.141 0.000 1.067 328 Y CA -0.548 57.440 58.100 -0.187 0.000 1.128 328 Y CB 1.633 40.014 38.460 -0.130 0.000 1.200 328 Y HN 0.388 nan 8.280 nan 0.000 0.464 329 I N 4.468 125.044 120.570 0.010 0.000 2.497 329 I HA 0.391 4.561 4.170 0.001 0.000 0.284 329 I C -0.659 175.456 176.117 -0.004 0.000 1.060 329 I CA -0.636 60.665 61.300 0.002 0.000 1.071 329 I CB 1.269 39.259 38.000 -0.016 0.000 1.216 329 I HN 0.551 nan 8.210 nan 0.000 0.442 330 R N 3.518 124.023 120.500 0.008 0.000 2.643 330 R HA 0.386 4.726 4.340 0.001 0.000 0.272 330 R C 0.267 176.566 176.300 -0.000 0.000 0.995 330 R CA -1.068 55.028 56.100 -0.006 0.000 1.032 330 R CB 0.843 31.132 30.300 -0.017 0.000 1.126 330 R HN 0.597 nan 8.270 nan 0.000 0.505 331 N N 0.726 119.423 118.700 -0.006 0.000 2.688 331 N HA -0.155 4.586 4.740 0.001 0.000 0.258 331 N C -0.542 174.975 175.510 0.012 0.000 1.016 331 N CA 0.634 53.684 53.050 0.001 0.000 0.747 331 N CB -0.847 37.641 38.487 0.001 0.000 0.895 331 N HN 0.461 nan 8.380 nan 0.000 0.543 332 V N -0.870 119.052 119.914 0.013 0.000 2.872 332 V HA 0.594 4.714 4.120 0.001 0.000 0.307 332 V C 1.213 177.328 176.094 0.035 0.000 1.072 332 V CA 0.324 62.642 62.300 0.030 0.000 1.148 332 V CB 1.104 32.945 31.823 0.030 0.000 0.954 332 V HN 0.543 nan 8.190 nan 0.000 0.490 333 T N -0.540 114.043 114.554 0.048 0.000 2.938 333 T HA 0.685 5.035 4.350 0.001 0.000 0.285 333 T C 0.820 175.555 174.700 0.058 0.000 1.028 333 T CA 0.083 62.209 62.100 0.045 0.000 1.005 333 T CB 1.412 70.305 68.868 0.041 0.000 1.157 333 T HN 1.318 nan 8.240 nan 0.000 0.550 334 F N -0.514 119.467 119.950 0.052 0.000 2.365 334 F HA 0.291 4.819 4.527 0.001 0.000 0.300 334 F C 2.773 178.616 175.800 0.072 0.000 1.090 334 F CA 1.384 59.420 58.000 0.060 0.000 1.408 334 F CB -1.854 37.175 39.000 0.047 0.000 1.060 334 F HN 0.996 nan 8.300 nan 0.000 0.534 335 E N 0.157 120.394 120.200 0.063 0.000 2.204 335 E HA -0.192 4.158 4.350 0.001 0.000 0.194 335 E C 1.563 178.214 176.600 0.085 0.000 0.989 335 E CA 1.116 57.553 56.400 0.062 0.000 0.824 335 E CB -1.129 28.598 29.700 0.045 0.000 0.756 335 E HN 0.701 nan 8.360 nan 0.000 0.477 336 D N 0.113 120.582 120.400 0.114 0.000 2.269 336 D HA 0.119 4.760 4.640 0.001 0.000 0.208 336 D C 1.162 177.618 176.300 0.261 0.000 0.963 336 D CA 0.838 54.949 54.000 0.185 0.000 0.864 336 D CB -0.335 40.575 40.800 0.182 0.000 0.936 336 D HN 0.542 nan 8.370 nan 0.000 0.505 337 A N 0.380 123.321 122.820 0.203 0.000 2.555 337 A HA 0.445 4.766 4.320 0.001 0.000 0.233 337 A C 1.045 178.780 177.584 0.251 0.000 1.060 337 A CA 0.978 53.160 52.037 0.242 0.000 0.759 337 A CB 0.170 19.281 19.000 0.185 0.000 0.995 337 A HN 0.336 nan 8.150 nan 0.000 0.506 338 G N 0.051 109.045 108.800 0.324 0.000 2.357 338 G HA2 0.308 4.268 3.960 0.001 0.000 0.289 338 G HA3 0.308 4.268 3.960 0.001 0.000 0.289 338 G C -0.874 173.944 174.900 -0.137 0.000 1.302 338 G CA -0.207 44.991 45.100 0.163 0.000 0.936 338 G HN 1.008 nan 8.290 nan 0.000 0.513 339 E N -0.253 119.596 120.200 -0.584 0.000 2.167 339 E HA 0.580 4.931 4.350 0.001 0.000 0.284 339 E C -1.154 175.112 176.600 -0.557 0.000 1.016 339 E CA -0.556 55.273 56.400 -0.952 0.000 0.817 339 E CB 0.573 29.495 29.700 -1.297 0.000 1.080 339 E HN 0.374 nan 8.360 nan 0.000 0.397 340 Y N 2.107 122.081 120.300 -0.544 0.000 2.377 340 Y HA 0.345 4.896 4.550 0.001 0.000 0.339 340 Y C 0.056 175.797 175.900 -0.265 0.000 1.011 340 Y CA -0.604 57.256 58.100 -0.400 0.000 1.093 340 Y CB 2.367 40.427 38.460 -0.667 0.000 1.201 340 Y HN 0.336 nan 8.280 nan 0.000 0.455 341 T N 2.296 116.839 114.554 -0.020 0.000 2.848 341 T HA 0.262 4.613 4.350 0.001 0.000 0.285 341 T C -1.221 173.398 174.700 -0.136 0.000 0.995 341 T CA -0.584 61.482 62.100 -0.057 0.000 0.970 341 T CB 0.985 69.750 68.868 -0.171 0.000 0.976 341 T HN 0.770 nan 8.240 nan 0.000 0.441 342 c N 5.825 124.226 118.600 -0.333 0.000 2.265 342 c HA 0.785 5.356 4.570 0.001 0.000 0.332 342 c C -0.092 173.777 174.090 -0.367 0.000 1.248 342 c CA -0.729 55.123 56.329 -0.794 0.000 1.727 342 c CB -1.699 40.160 42.510 -1.085 0.000 2.348 342 c HN 0.928 nan 8.230 nan 0.000 0.519 343 L N 6.842 127.866 121.223 -0.332 0.000 2.333 343 L HA 0.791 5.132 4.340 0.001 0.000 0.280 343 L C -0.142 176.631 176.870 -0.161 0.000 1.004 343 L CA -0.081 54.679 54.840 -0.133 0.000 0.820 343 L CB 1.439 43.443 42.059 -0.092 0.000 1.247 343 L HN 0.853 nan 8.230 nan 0.000 0.416 344 A N 3.624 126.383 122.820 -0.101 0.000 2.330 344 A HA 0.866 5.187 4.320 0.001 0.000 0.313 344 A C -0.387 177.185 177.584 -0.019 0.000 1.124 344 A CA -0.133 51.847 52.037 -0.095 0.000 0.774 344 A CB 1.490 20.411 19.000 -0.132 0.000 1.198 344 A HN 0.823 nan 8.150 nan 0.000 0.465 345 G N 1.511 110.322 108.800 0.019 0.000 2.620 345 G HA2 0.599 4.560 3.960 0.001 0.000 0.301 345 G HA3 0.599 4.560 3.960 0.001 0.000 0.301 345 G C -1.021 173.909 174.900 0.050 0.000 1.347 345 G CA -0.670 44.456 45.100 0.042 0.000 0.971 345 G HN 1.066 nan 8.290 nan 0.000 0.488 346 N N -1.847 116.873 118.700 0.034 0.000 3.038 346 N HA 0.396 5.137 4.740 0.001 0.000 0.307 346 N C 1.326 176.846 175.510 0.017 0.000 1.441 346 N CA -0.061 53.007 53.050 0.029 0.000 0.772 346 N CB 0.867 39.370 38.487 0.027 0.000 1.651 346 N HN 0.440 nan 8.380 nan 0.000 0.593 347 S N -0.578 115.128 115.700 0.010 0.000 2.402 347 S HA -0.149 4.321 4.470 0.001 0.000 0.233 347 S C 1.540 176.141 174.600 0.001 0.000 1.030 347 S CA 1.021 59.222 58.200 0.002 0.000 1.003 347 S CB -0.888 62.310 63.200 -0.002 0.000 0.813 347 S HN 0.545 nan 8.310 nan 0.000 0.477 348 I N 1.344 121.916 120.570 0.004 0.000 2.333 348 I HA 0.284 4.455 4.170 0.001 0.000 0.246 348 I C 1.558 177.678 176.117 0.005 0.000 1.106 348 I CA 0.876 62.176 61.300 -0.001 0.000 1.411 348 I CB -0.380 37.618 38.000 -0.003 0.000 1.082 348 I HN 0.571 nan 8.210 nan 0.000 0.420 349 G N -0.079 108.729 108.800 0.014 0.000 2.428 349 G HA2 0.537 4.497 3.960 0.001 0.000 0.304 349 G HA3 0.537 4.497 3.960 0.001 0.000 0.304 349 G C -1.626 173.290 174.900 0.026 0.000 1.303 349 G CA -0.657 44.454 45.100 0.019 0.000 0.825 349 G HN -0.084 nan 8.290 nan 0.000 0.484 350 I N 0.462 121.053 120.570 0.035 0.000 2.530 350 I HA 0.636 4.807 4.170 0.001 0.000 0.297 350 I C -0.211 175.929 176.117 0.039 0.000 1.011 350 I CA -0.682 60.651 61.300 0.055 0.000 1.107 350 I CB 2.323 40.381 38.000 0.097 0.000 1.285 350 I HN 0.379 nan 8.210 nan 0.000 0.436 351 S N 4.788 120.503 115.700 0.024 0.000 2.549 351 S HA 0.825 5.295 4.470 0.001 0.000 0.280 351 S C -1.160 173.440 174.600 0.001 0.000 1.109 351 S CA -0.552 57.603 58.200 -0.074 0.000 0.905 351 S CB 2.165 65.298 63.200 -0.111 0.000 1.081 351 S HN 0.490 nan 8.310 nan 0.000 0.477 352 F N -0.578 119.339 119.950 -0.055 0.000 2.650 352 F HA 0.601 5.128 4.527 0.001 0.000 0.310 352 F C -1.259 174.600 175.800 0.098 0.000 1.112 352 F CA -0.774 57.185 58.000 -0.069 0.000 0.986 352 F CB 0.774 39.731 39.000 -0.071 0.000 1.285 352 F HN 0.627 nan 8.300 nan 0.000 0.440 353 H N 1.065 120.207 119.070 0.120 0.000 2.572 353 H HA 0.758 5.315 4.556 0.001 0.000 0.359 353 H C -1.014 174.374 175.328 0.101 0.000 1.134 353 H CA -1.229 54.865 56.048 0.077 0.000 1.187 353 H CB 2.366 32.135 29.762 0.011 0.000 1.597 353 H HN 0.787 nan 8.280 nan 0.000 0.524 354 S N 1.054 116.875 115.700 0.202 0.000 2.600 354 S HA 0.800 5.270 4.470 0.001 0.000 0.300 354 S C -0.801 173.836 174.600 0.061 0.000 1.087 354 S CA -0.735 57.506 58.200 0.069 0.000 0.965 354 S CB 2.098 65.290 63.200 -0.014 0.000 1.089 354 S HN 0.761 nan 8.310 nan 0.000 0.496 355 A N 1.230 124.037 122.820 -0.022 0.000 2.566 355 A HA 0.784 5.104 4.320 0.001 0.000 0.292 355 A C -2.035 175.557 177.584 0.014 0.000 1.112 355 A CA -0.671 51.417 52.037 0.085 0.000 0.707 355 A CB 1.164 20.244 19.000 0.133 0.000 1.302 355 A HN 0.742 nan 8.150 nan 0.000 0.409 356 W N 0.796 122.166 121.300 0.116 0.000 2.606 356 W HA 0.566 5.226 4.660 0.001 0.000 0.332 356 W C -1.397 175.254 176.519 0.219 0.000 1.052 356 W CA -0.528 56.904 57.345 0.145 0.000 1.223 356 W CB 1.978 31.504 29.460 0.111 0.000 1.383 356 W HN 0.605 nan 8.180 nan 0.000 0.524 357 L N 3.589 125.099 121.223 0.478 0.000 2.287 357 L HA 0.472 4.812 4.340 0.001 0.000 0.287 357 L C -0.188 176.883 176.870 0.335 0.000 1.022 357 L CA 0.249 55.328 54.840 0.399 0.000 0.814 357 L CB 1.459 43.726 42.059 0.346 0.000 1.217 357 L HN 0.156 nan 8.230 nan 0.000 0.420 358 T N 5.455 120.147 114.554 0.231 0.000 2.771 358 T HA 0.707 5.058 4.350 0.001 0.000 0.281 358 T C -0.131 174.636 174.700 0.112 0.000 0.982 358 T CA -0.054 62.144 62.100 0.164 0.000 0.978 358 T CB 1.259 70.194 68.868 0.112 0.000 0.930 358 T HN 0.644 nan 8.240 nan 0.000 0.447 359 V N 5.258 125.234 119.914 0.103 0.000 2.357 359 V HA 0.707 4.827 4.120 0.001 0.000 0.284 359 V C -0.249 175.878 176.094 0.054 0.000 1.018 359 V CA -0.832 61.511 62.300 0.072 0.000 0.841 359 V CB 0.735 32.606 31.823 0.079 0.000 0.991 359 V HN 0.799 nan 8.190 nan 0.000 0.437 360 L N 6.499 127.745 121.223 0.038 0.000 2.387 360 L HA 0.645 4.986 4.340 0.001 0.000 0.266 360 L C -1.841 175.043 176.870 0.023 0.000 1.059 360 L CA -1.923 52.934 54.840 0.028 0.000 0.801 360 L CB 1.920 43.992 42.059 0.021 0.000 1.223 360 L HN 0.561 nan 8.230 nan 0.000 0.456 361 P HA 0.158 nan 4.420 nan 0.000 0.272 361 P C -0.990 176.318 177.300 0.012 0.000 1.230 361 P CA -0.347 62.763 63.100 0.016 0.000 0.788 361 P CB 1.076 32.785 31.700 0.014 0.000 0.949 362 A N 3.073 125.899 122.820 0.011 0.000 2.257 362 A HA 0.683 5.004 4.320 0.001 0.000 0.289 362 A C -1.748 175.840 177.584 0.006 0.000 1.095 362 A CA -0.847 51.195 52.037 0.008 0.000 0.836 362 A CB -1.570 17.435 19.000 0.007 0.000 1.111 362 A HN 0.491 nan 8.150 nan 0.000 0.497 363 P HA 0.000 nan 4.420 nan 0.000 0.216 363 P CA 0.000 63.102 63.100 0.004 0.000 0.800 363 P CB 0.000 31.701 31.700 0.002 0.000 0.726