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_G 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 XXXXXXXYLK 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 0.000 176.451 176.600 -0.249 0.000 0.988 151 K CA 0.000 56.227 56.287 -0.099 0.000 0.838 151 K CB 0.000 32.421 32.500 -0.132 0.000 1.064 152 R N 0.438 120.848 120.500 -0.150 0.000 2.690 152 R HA 0.868 5.201 4.340 -0.012 0.000 0.269 152 R C -0.084 176.253 176.300 0.061 0.000 1.037 152 R CA -0.377 55.626 56.100 -0.161 0.000 0.877 152 R CB 1.411 31.630 30.300 -0.136 0.000 1.255 152 R HN 1.340 nan 8.270 nan 0.000 0.467 153 A N 1.794 124.646 122.820 0.054 0.000 2.429 153 A HA 0.452 4.764 4.320 -0.012 0.000 0.242 153 A C -2.122 175.509 177.584 0.077 0.000 1.088 153 A CA -1.061 51.043 52.037 0.112 0.000 0.784 153 A CB -0.489 18.541 19.000 0.051 0.000 1.038 153 A HN 0.573 nan 8.150 nan 0.000 0.501 154 P HA 0.390 nan 4.420 nan 0.000 0.272 154 P C -1.172 176.024 177.300 -0.173 0.000 1.223 154 P CA 0.602 63.623 63.100 -0.133 0.000 0.784 154 P CB 0.218 31.760 31.700 -0.264 0.000 0.923 155 Y N -1.790 118.235 120.300 -0.459 0.000 2.552 155 Y HA 0.550 5.093 4.550 -0.012 0.000 0.337 155 Y C -1.596 174.039 175.900 -0.441 0.000 1.094 155 Y CA -1.830 55.968 58.100 -0.503 0.000 1.028 155 Y CB 0.375 38.677 38.460 -0.263 0.000 1.321 155 Y HN 0.344 nan 8.280 nan 0.000 0.456 156 W N 2.580 123.797 121.300 -0.137 0.000 2.303 156 W HA 0.374 5.027 4.660 -0.012 0.000 0.318 156 W C 0.915 177.320 176.519 -0.190 0.000 1.362 156 W CA 0.089 57.294 57.345 -0.234 0.000 1.234 156 W CB 1.478 30.851 29.460 -0.145 0.000 1.248 156 W HN 0.814 nan 8.180 nan 0.000 0.546 157 T N -1.603 112.931 114.554 -0.033 0.000 3.107 157 T HA 0.008 4.351 4.350 -0.012 0.000 0.249 157 T C 0.385 175.118 174.700 0.054 0.000 1.096 157 T CA 0.060 62.145 62.100 -0.024 0.000 1.012 157 T CB -0.083 68.715 68.868 -0.117 0.000 0.977 157 T HN 0.430 nan 8.240 nan 0.000 0.527 158 N N 1.205 119.942 118.700 0.061 0.000 2.976 158 N HA 0.035 4.768 4.740 -0.012 0.000 0.220 158 N C 0.721 176.234 175.510 0.005 0.000 1.428 158 N CA 0.424 53.499 53.050 0.042 0.000 0.748 158 N CB 1.291 39.800 38.487 0.036 0.000 1.484 158 N HN 0.303 nan 8.380 nan 0.000 0.578 159 T N -1.805 112.763 114.554 0.024 0.000 2.962 159 T HA -0.081 4.262 4.350 -0.012 0.000 0.270 159 T C 1.805 176.490 174.700 -0.026 0.000 1.088 159 T CA 1.873 63.955 62.100 -0.030 0.000 1.127 159 T CB -0.117 68.770 68.868 0.032 0.000 0.883 159 T HN 0.405 nan 8.240 nan 0.000 0.493 160 E N 2.590 122.797 120.200 0.010 0.000 2.058 160 E HA -0.179 4.164 4.350 -0.012 0.000 0.194 160 E C 2.003 178.620 176.600 0.029 0.000 0.997 160 E CA 1.612 58.026 56.400 0.023 0.000 0.801 160 E CB -0.979 28.739 29.700 0.030 0.000 0.746 160 E HN 0.799 nan 8.360 nan 0.000 0.450 161 K N -1.015 119.400 120.400 0.025 0.000 2.555 161 K HA 0.175 4.488 4.320 -0.012 0.000 0.193 161 K C 1.693 178.340 176.600 0.079 0.000 1.032 161 K CA 0.922 57.240 56.287 0.052 0.000 1.004 161 K CB 0.066 32.597 32.500 0.052 0.000 0.804 161 K HN 0.392 nan 8.250 nan 0.000 0.496 162 M N -0.693 118.909 119.600 0.003 0.000 2.313 162 M HA 0.060 4.533 4.480 -0.012 0.000 0.273 162 M C 0.909 177.257 176.300 0.079 0.000 1.049 162 M CA 0.230 55.501 55.300 -0.048 0.000 1.004 162 M CB 0.604 32.857 32.600 -0.578 0.000 1.461 162 M HN 0.051 nan 8.290 nan 0.000 0.514 163 E N 1.426 121.681 120.200 0.091 0.000 2.110 163 E HA -0.129 4.214 4.350 -0.012 0.000 0.193 163 E C 0.925 177.633 176.600 0.180 0.000 0.988 163 E CA 0.793 57.262 56.400 0.116 0.000 0.804 163 E CB 0.001 29.746 29.700 0.074 0.000 0.745 163 E HN 0.296 nan 8.360 nan 0.000 0.458 164 K N 0.956 121.489 120.400 0.221 0.000 2.237 164 K HA 0.091 4.404 4.320 -0.012 0.000 0.283 164 K C 1.077 177.940 176.600 0.437 0.000 1.080 164 K CA 0.001 56.420 56.287 0.220 0.000 0.965 164 K CB 0.442 32.995 32.500 0.089 0.000 1.098 164 K HN 0.003 nan 8.250 nan 0.000 0.434 165 R N 3.490 124.200 120.500 0.350 0.000 2.080 165 R HA 0.002 4.335 4.340 -0.012 0.000 0.222 165 R C 0.760 177.355 176.300 0.491 0.000 1.107 165 R CA 0.907 57.247 56.100 0.401 0.000 0.980 165 R CB -0.609 29.821 30.300 0.216 0.000 0.879 165 R HN 0.555 nan 8.270 nan 0.000 0.439 166 L N 1.948 123.390 121.223 0.365 0.000 2.265 166 L HA 0.457 4.790 4.340 -0.012 0.000 0.288 166 L C -1.398 175.646 176.870 0.289 0.000 1.058 166 L CA -1.226 53.819 54.840 0.341 0.000 0.809 166 L CB 1.060 43.239 42.059 0.200 0.000 1.179 166 L HN 0.406 nan 8.230 nan 0.000 0.429 167 H N 4.737 123.946 119.070 0.231 0.000 2.661 167 H HA 0.696 5.245 4.556 -0.012 0.000 0.290 167 H C -0.354 175.048 175.328 0.123 0.000 1.082 167 H CA -0.004 56.145 56.048 0.169 0.000 1.234 167 H CB 1.173 31.067 29.762 0.221 0.000 1.387 167 H HN 0.786 nan 8.280 nan 0.000 0.476 168 A N 3.628 126.518 122.820 0.116 0.000 2.271 168 A HA 0.641 4.954 4.320 -0.012 0.000 0.317 168 A C -0.388 177.225 177.584 0.048 0.000 1.245 168 A CA -0.585 51.504 52.037 0.088 0.000 0.857 168 A CB 0.196 19.232 19.000 0.060 0.000 1.175 168 A HN 0.534 nan 8.150 nan 0.000 0.512 169 V N 0.097 120.039 119.914 0.046 0.000 3.078 169 V HA 0.811 4.924 4.120 -0.012 0.000 0.311 169 V C -3.236 172.866 176.094 0.014 0.000 1.138 169 V CA -2.729 59.581 62.300 0.017 0.000 1.007 169 V CB 1.835 33.657 31.823 -0.001 0.000 1.045 169 V HN 0.575 nan 8.190 nan 0.000 0.432 170 P HA 0.405 nan 4.420 nan 0.000 0.271 170 P C -0.089 177.214 177.300 0.004 0.000 1.216 170 P CA 0.313 63.417 63.100 0.007 0.000 0.776 170 P CB 0.680 32.381 31.700 0.002 0.000 0.881 171 A N 3.252 126.079 122.820 0.012 0.000 2.520 171 A HA 0.358 4.671 4.320 -0.012 0.000 0.235 171 A C 1.317 178.902 177.584 0.003 0.000 1.065 171 A CA 0.812 52.855 52.037 0.011 0.000 0.764 171 A CB -1.275 17.736 19.000 0.019 0.000 1.002 171 A HN 0.807 nan 8.150 nan 0.000 0.502 172 A N 1.449 124.268 122.820 -0.001 0.000 3.526 172 A HA -0.156 4.157 4.320 -0.012 0.000 0.254 172 A C 0.472 178.044 177.584 -0.020 0.000 1.109 172 A CA 1.078 53.111 52.037 -0.007 0.000 1.395 172 A CB -2.677 16.321 19.000 -0.003 0.000 1.057 172 A HN 0.940 nan 8.150 nan 0.000 0.901 173 N N 0.248 118.932 118.700 -0.027 0.000 2.434 173 N HA 0.585 5.318 4.740 -0.012 0.000 0.266 173 N C 0.075 175.547 175.510 -0.062 0.000 1.223 173 N CA 0.686 53.711 53.050 -0.042 0.000 0.972 173 N CB 0.488 38.950 38.487 -0.042 0.000 1.207 173 N HN 0.272 nan 8.380 nan 0.000 0.525 174 T N 0.322 114.829 114.554 -0.079 0.000 2.837 174 T HA 0.496 4.839 4.350 -0.012 0.000 0.285 174 T C -0.368 174.232 174.700 -0.165 0.000 0.984 174 T CA -0.458 61.576 62.100 -0.110 0.000 1.049 174 T CB 0.680 69.489 68.868 -0.098 0.000 0.947 174 T HN 0.028 nan 8.240 nan 0.000 0.472 175 V N 2.501 122.265 119.914 -0.251 0.000 2.555 175 V HA 0.866 4.979 4.120 -0.012 0.000 0.302 175 V C 0.115 175.877 176.094 -0.553 0.000 1.038 175 V CA -0.974 61.073 62.300 -0.421 0.000 0.887 175 V CB 1.491 32.982 31.823 -0.554 0.000 0.991 175 V HN 0.976 nan 8.190 nan 0.000 0.434 176 K N 3.462 123.488 120.400 -0.623 0.000 2.507 176 K HA 0.801 5.114 4.320 -0.012 0.000 0.252 176 K C -1.408 174.786 176.600 -0.677 0.000 0.943 176 K CA -0.451 55.507 56.287 -0.547 0.000 0.808 176 K CB 1.439 33.778 32.500 -0.269 0.000 1.142 176 K HN 0.429 nan 8.250 nan 0.000 0.426 177 F N 1.553 121.252 119.950 -0.417 0.000 2.443 177 F HA 0.672 5.192 4.527 -0.012 0.000 0.335 177 F C 0.826 176.610 175.800 -0.026 0.000 1.104 177 F CA -1.015 56.717 58.000 -0.447 0.000 1.013 177 F CB 2.219 40.952 39.000 -0.445 0.000 1.136 177 F HN 0.510 nan 8.300 nan 0.000 0.470 178 R N 1.445 122.146 120.500 0.335 0.000 2.750 178 R HA 0.708 5.041 4.340 -0.012 0.000 0.281 178 R C -1.610 174.908 176.300 0.363 0.000 0.972 178 R CA -0.682 55.652 56.100 0.390 0.000 0.912 178 R CB 2.007 32.438 30.300 0.218 0.000 1.187 178 R HN 0.650 nan 8.270 nan 0.000 0.464 179 c N 2.539 121.306 118.600 0.278 0.000 3.517 179 c HA 0.230 4.793 4.570 -0.012 0.000 0.202 179 c C -2.419 171.663 174.090 -0.013 0.000 1.370 179 c CA -1.454 54.805 56.329 -0.118 0.000 1.308 179 c CB 0.480 42.827 42.510 -0.272 0.000 1.840 179 c HN 0.552 nan 8.230 nan 0.000 0.525 180 P HA 0.235 nan 4.420 nan 0.000 0.260 180 P C -0.224 176.862 177.300 -0.357 0.000 1.185 180 P CA 1.330 64.351 63.100 -0.132 0.000 0.763 180 P CB 0.843 32.566 31.700 0.037 0.000 0.776 181 A N 3.443 125.595 122.820 -1.115 0.000 2.479 181 A HA 0.874 5.187 4.320 -0.012 0.000 0.296 181 A C -0.117 176.892 177.584 -0.959 0.000 1.121 181 A CA -0.436 51.008 52.037 -0.988 0.000 0.743 181 A CB 1.914 20.268 19.000 -1.077 0.000 1.323 181 A HN 0.548 nan 8.150 nan 0.000 0.415 182 G N -1.485 106.720 108.800 -0.993 0.000 2.714 182 G HA2 0.882 4.835 3.960 -0.012 0.000 0.292 182 G HA3 0.882 4.835 3.960 -0.012 0.000 0.292 182 G C -0.217 174.416 174.900 -0.444 0.000 1.308 182 G CA -0.482 44.150 45.100 -0.781 0.000 0.964 182 G HN 2.119 nan 8.290 nan 0.000 0.484 183 G N -0.716 108.093 108.800 0.014 0.000 2.352 183 G HA2 0.417 4.370 3.960 -0.012 0.000 0.303 183 G HA3 0.417 4.370 3.960 -0.012 0.000 0.303 183 G C -2.083 172.906 174.900 0.148 0.000 1.593 183 G CA -0.698 44.492 45.100 0.150 0.000 0.963 183 G HN 1.084 nan 8.290 nan 0.000 0.685 184 N N 1.228 120.021 118.700 0.156 0.000 2.533 184 N HA 0.623 5.356 4.740 -0.012 0.000 0.289 184 N C -2.499 173.135 175.510 0.206 0.000 1.103 184 N CA -1.457 51.680 53.050 0.145 0.000 0.877 184 N CB 3.115 41.666 38.487 0.107 0.000 1.419 184 N HN 0.424 nan 8.380 nan 0.000 0.517 185 P HA 0.051 nan 4.420 nan 0.000 0.271 185 P C 0.034 177.407 177.300 0.121 0.000 1.233 185 P CA -0.382 62.792 63.100 0.123 0.000 0.789 185 P CB 0.596 32.349 31.700 0.088 0.000 0.951 186 M N 2.401 122.074 119.600 0.123 0.000 2.408 186 M HA 0.061 4.534 4.480 -0.012 0.000 0.363 186 M C -1.734 174.668 176.300 0.171 0.000 1.636 186 M CA -0.990 54.409 55.300 0.165 0.000 1.029 186 M CB -0.904 31.794 32.600 0.163 0.000 2.068 186 M HN 0.271 nan 8.290 nan 0.000 0.466 187 P HA 0.180 nan 4.420 nan 0.000 0.274 187 P C -0.436 177.026 177.300 0.271 0.000 1.231 187 P CA -0.248 62.947 63.100 0.158 0.000 0.790 187 P CB 0.255 31.979 31.700 0.040 0.000 0.951 188 T N -0.982 113.680 114.554 0.179 0.000 2.902 188 T HA 0.635 4.978 4.350 -0.012 0.000 0.280 188 T C 0.055 174.892 174.700 0.229 0.000 0.992 188 T CA -0.805 61.406 62.100 0.184 0.000 1.015 188 T CB 0.982 69.912 68.868 0.103 0.000 1.044 188 T HN 0.519 nan 8.240 nan 0.000 0.520 189 M N 1.157 120.892 119.600 0.224 0.000 2.393 189 M HA 0.562 5.035 4.480 -0.012 0.000 0.299 189 M C -1.532 174.848 176.300 0.133 0.000 1.103 189 M CA -0.721 54.700 55.300 0.201 0.000 0.910 189 M CB 1.882 34.699 32.600 0.362 0.000 1.659 189 M HN 0.745 nan 8.290 nan 0.000 0.445 190 R N 3.106 123.616 120.500 0.018 0.000 2.673 190 R HA 0.509 4.842 4.340 -0.012 0.000 0.281 190 R C -2.202 174.060 176.300 -0.062 0.000 0.991 190 R CA -0.642 55.505 56.100 0.078 0.000 0.896 190 R CB 1.899 32.249 30.300 0.084 0.000 1.201 190 R HN 0.685 nan 8.270 nan 0.000 0.457 191 W N 2.871 124.275 121.300 0.174 0.000 2.573 191 W HA 0.535 5.187 4.660 -0.012 0.000 0.326 191 W C -0.458 176.164 176.519 0.172 0.000 1.049 191 W CA -0.507 56.944 57.345 0.177 0.000 1.220 191 W CB 1.287 30.873 29.460 0.210 0.000 1.373 191 W HN 0.199 nan 8.180 nan 0.000 0.507 192 L N 2.884 124.287 121.223 0.300 0.000 2.342 192 L HA 0.594 4.927 4.340 -0.012 0.000 0.271 192 L C -0.191 176.660 176.870 -0.031 0.000 1.008 192 L CA -1.354 53.577 54.840 0.152 0.000 0.818 192 L CB 1.839 43.926 42.059 0.047 0.000 1.296 192 L HN 0.279 nan 8.230 nan 0.000 0.427 193 K N 2.526 122.819 120.400 -0.177 0.000 2.394 193 K HA 0.280 4.593 4.320 -0.012 0.000 0.260 193 K C -0.540 175.837 176.600 -0.371 0.000 0.967 193 K CA -0.475 55.468 56.287 -0.573 0.000 0.855 193 K CB 0.685 32.718 32.500 -0.777 0.000 1.101 193 K HN 0.652 nan 8.250 nan 0.000 0.433 194 N N 3.219 121.678 118.700 -0.401 0.000 2.725 194 N HA -0.198 4.535 4.740 -0.012 0.000 0.251 194 N C 0.457 175.881 175.510 -0.143 0.000 1.031 194 N CA 1.421 54.327 53.050 -0.239 0.000 0.720 194 N CB -1.374 36.986 38.487 -0.212 0.000 0.930 194 N HN 1.107 nan 8.380 nan 0.000 0.543 195 G N -2.778 105.947 108.800 -0.125 0.000 2.166 195 G HA2 -0.180 3.773 3.960 -0.012 0.000 0.260 195 G HA3 -0.180 3.773 3.960 -0.012 0.000 0.260 195 G C 0.183 175.066 174.900 -0.028 0.000 0.986 195 G CA 1.786 46.846 45.100 -0.067 0.000 0.683 195 G HN 1.092 nan 8.290 nan 0.000 0.527 196 K N -0.044 120.346 120.400 -0.016 0.000 2.443 196 K HA 0.861 5.174 4.320 -0.012 0.000 0.251 196 K C 0.155 176.827 176.600 0.120 0.000 0.972 196 K CA 0.132 56.445 56.287 0.044 0.000 0.833 196 K CB 0.957 33.479 32.500 0.038 0.000 1.317 196 K HN 0.844 nan 8.250 nan 0.000 0.441 197 E N 0.892 121.192 120.200 0.168 0.000 2.608 197 E HA 0.009 4.352 4.350 -0.012 0.000 0.259 197 E C -1.014 175.835 176.600 0.415 0.000 0.951 197 E CA 0.061 56.609 56.400 0.245 0.000 0.945 197 E CB 0.053 29.872 29.700 0.199 0.000 0.916 197 E HN 0.499 nan 8.360 nan 0.000 0.477 198 F N 4.987 125.077 119.950 0.233 0.000 2.391 198 F HA 0.302 4.822 4.527 -0.012 0.000 0.359 198 F C -0.188 175.777 175.800 0.275 0.000 1.122 198 F CA -0.984 57.202 58.000 0.310 0.000 1.120 198 F CB 0.491 39.564 39.000 0.122 0.000 1.142 198 F HN 0.312 nan 8.300 nan 0.000 0.483 199 K N 4.936 125.380 120.400 0.074 0.000 2.156 199 K HA 0.204 4.517 4.320 -0.012 0.000 0.250 199 K C 0.658 177.119 176.600 -0.231 0.000 0.955 199 K CA -0.998 55.128 56.287 -0.269 0.000 0.855 199 K CB 1.685 33.810 32.500 -0.625 0.000 1.101 199 K HN 0.597 nan 8.250 nan 0.000 0.434 200 Q N 1.507 121.147 119.800 -0.267 0.000 2.152 200 Q HA -0.210 4.123 4.340 -0.012 0.000 0.206 200 Q C 1.475 177.382 176.000 -0.155 0.000 0.985 200 Q CA 1.670 57.261 55.803 -0.355 0.000 0.863 200 Q CB 0.032 28.543 28.738 -0.379 0.000 0.904 200 Q HN 0.696 nan 8.270 nan 0.000 0.422 201 E N -0.353 119.767 120.200 -0.133 0.000 2.511 201 E HA -0.154 4.189 4.350 -0.012 0.000 0.196 201 E C 0.819 177.504 176.600 0.141 0.000 1.066 201 E CA 0.472 56.863 56.400 -0.016 0.000 0.871 201 E CB -0.193 29.497 29.700 -0.018 0.000 0.863 201 E HN 0.392 nan 8.360 nan 0.000 0.520 202 H N 1.165 120.327 119.070 0.153 0.000 2.546 202 H HA 0.143 4.692 4.556 -0.012 0.000 0.277 202 H C 1.144 176.626 175.328 0.256 0.000 1.004 202 H CA 1.284 57.482 56.048 0.250 0.000 1.231 202 H CB -0.039 29.996 29.762 0.455 0.000 1.382 202 H HN 0.360 nan 8.280 nan 0.000 0.580 203 R N 0.346 121.037 120.500 0.318 0.000 2.663 203 R HA 0.410 4.743 4.340 -0.012 0.000 0.267 203 R C -0.910 175.473 176.300 0.137 0.000 1.038 203 R CA -0.757 55.486 56.100 0.239 0.000 0.886 203 R CB 0.397 30.885 30.300 0.313 0.000 1.249 203 R HN 0.014 nan 8.270 nan 0.000 0.463 204 I N 2.203 122.834 120.570 0.102 0.000 2.741 204 I HA 0.270 4.433 4.170 -0.012 0.000 0.288 204 I C 1.773 177.915 176.117 0.042 0.000 1.192 204 I CA 2.047 63.382 61.300 0.058 0.000 1.426 204 I CB 0.123 38.151 38.000 0.047 0.000 1.367 204 I HN 1.376 nan 8.210 nan 0.000 0.563 205 G N 4.328 113.133 108.800 0.009 0.000 2.184 205 G HA2 -0.156 3.797 3.960 -0.012 0.000 0.264 205 G HA3 -0.156 3.797 3.960 -0.012 0.000 0.264 205 G C 0.903 175.777 174.900 -0.043 0.000 0.975 205 G CA 0.551 45.641 45.100 -0.017 0.000 0.642 205 G HN 1.522 nan 8.290 nan 0.000 0.536 206 G N -0.561 108.222 108.800 -0.028 0.000 2.581 206 G HA2 0.215 4.168 3.960 -0.012 0.000 0.291 206 G HA3 0.215 4.168 3.960 -0.012 0.000 0.291 206 G C 0.133 175.016 174.900 -0.029 0.000 1.277 206 G CA 1.437 46.476 45.100 -0.101 0.000 0.959 206 G HN 2.333 nan 8.290 nan 0.000 0.554 207 Y N -2.378 117.813 120.300 -0.181 0.000 2.689 207 Y HA 0.856 5.399 4.550 -0.012 0.000 0.333 207 Y C -0.405 175.403 175.900 -0.152 0.000 1.190 207 Y CA -1.318 56.683 58.100 -0.164 0.000 1.063 207 Y CB 1.017 39.351 38.460 -0.210 0.000 1.294 207 Y HN 0.644 nan 8.280 nan 0.000 0.466 208 K N 1.212 121.660 120.400 0.080 0.000 2.371 208 K HA 0.759 5.072 4.320 -0.012 0.000 0.251 208 K C -1.856 174.782 176.600 0.064 0.000 0.934 208 K CA -1.132 55.156 56.287 0.001 0.000 0.798 208 K CB 3.103 35.576 32.500 -0.044 0.000 1.204 208 K HN 0.519 nan 8.250 nan 0.000 0.427 209 V N 1.634 121.581 119.914 0.054 0.000 2.531 209 V HA 0.605 4.718 4.120 -0.012 0.000 0.301 209 V C -0.463 175.650 176.094 0.032 0.000 1.034 209 V CA -0.816 61.526 62.300 0.069 0.000 0.865 209 V CB 1.572 33.499 31.823 0.174 0.000 0.995 209 V HN 0.872 nan 8.190 nan 0.000 0.424 210 R N 2.257 122.770 120.500 0.023 0.000 2.332 210 R HA 0.379 4.712 4.340 -0.012 0.000 0.306 210 R C 0.563 176.824 176.300 -0.064 0.000 1.117 210 R CA -0.465 55.623 56.100 -0.021 0.000 1.108 210 R CB -0.489 29.797 30.300 -0.023 0.000 1.126 210 R HN 0.791 nan 8.270 nan 0.000 0.548 211 N N 1.347 119.976 118.700 -0.118 0.000 2.091 211 N HA -0.289 4.444 4.740 -0.012 0.000 0.193 211 N C 2.360 177.517 175.510 -0.588 0.000 1.021 211 N CA 2.023 54.885 53.050 -0.314 0.000 0.862 211 N CB -0.067 38.259 38.487 -0.268 0.000 1.018 211 N HN 0.837 nan 8.380 nan 0.000 0.429 212 Q N 0.166 119.757 119.800 -0.348 0.000 2.234 212 Q HA -0.165 4.168 4.340 -0.012 0.000 0.206 212 Q C 1.939 177.787 176.000 -0.252 0.000 0.980 212 Q CA 2.247 57.870 55.803 -0.300 0.000 0.869 212 Q CB -1.816 26.843 28.738 -0.132 0.000 0.912 212 Q HN 0.943 nan 8.270 nan 0.000 0.436 213 H N -4.479 114.496 119.070 -0.159 0.000 2.755 213 H HA 0.377 4.926 4.556 -0.012 0.000 0.273 213 H C 0.462 175.936 175.328 0.244 0.000 1.055 213 H CA -0.235 55.846 56.048 0.055 0.000 1.191 213 H CB -0.440 29.361 29.762 0.064 0.000 1.536 213 H HN 0.759 nan 8.280 nan 0.000 0.529 214 W N 1.274 122.670 121.300 0.160 0.000 6.351 214 W HA -0.167 4.486 4.660 -0.012 0.000 0.403 214 W C 0.445 177.177 176.519 0.355 0.000 1.540 214 W CA 0.853 58.345 57.345 0.245 0.000 1.055 214 W CB -2.325 27.255 29.460 0.201 0.000 2.721 214 W HN 0.799 nan 8.180 nan 0.000 1.542 215 S N -0.618 115.326 115.700 0.406 0.000 2.599 215 S HA 0.871 5.334 4.470 -0.012 0.000 0.294 215 S C -0.996 173.620 174.600 0.027 0.000 1.094 215 S CA -1.330 57.038 58.200 0.280 0.000 0.931 215 S CB 2.715 65.981 63.200 0.111 0.000 1.093 215 S HN 0.468 nan 8.310 nan 0.000 0.488 216 L N 1.750 122.749 121.223 -0.373 0.000 2.356 216 L HA 0.730 5.063 4.340 -0.012 0.000 0.277 216 L C -1.562 175.057 176.870 -0.418 0.000 0.996 216 L CA -0.705 53.715 54.840 -0.701 0.000 0.822 216 L CB 1.020 42.078 42.059 -1.669 0.000 1.256 216 L HN 0.843 nan 8.230 nan 0.000 0.413 217 I N 5.787 126.210 120.570 -0.244 0.000 2.436 217 I HA 0.463 4.626 4.170 -0.012 0.000 0.289 217 I C -0.690 175.354 176.117 -0.122 0.000 1.010 217 I CA -0.441 60.736 61.300 -0.204 0.000 1.098 217 I CB 1.943 39.864 38.000 -0.132 0.000 1.266 217 I HN 0.593 nan 8.210 nan 0.000 0.434 218 M N 5.625 125.120 119.600 -0.175 0.000 2.197 218 M HA 0.386 4.859 4.480 -0.012 0.000 0.301 218 M C -0.868 175.374 176.300 -0.097 0.000 0.987 218 M CA -0.479 54.771 55.300 -0.084 0.000 0.921 218 M CB 2.062 34.608 32.600 -0.091 0.000 1.569 218 M HN 0.462 nan 8.290 nan 0.000 0.431 219 E N 0.955 121.125 120.200 -0.051 0.000 2.283 219 E HA 0.418 4.761 4.350 -0.012 0.000 0.271 219 E C -0.180 176.402 176.600 -0.030 0.000 1.031 219 E CA -0.507 55.862 56.400 -0.050 0.000 0.868 219 E CB 1.089 30.764 29.700 -0.042 0.000 1.094 219 E HN 0.697 nan 8.360 nan 0.000 0.401 220 S N -0.163 115.518 115.700 -0.032 0.000 3.524 220 S HA -0.161 4.302 4.470 -0.012 0.000 0.377 220 S C 0.256 174.853 174.600 -0.005 0.000 0.949 220 S CA 0.349 58.539 58.200 -0.017 0.000 1.264 220 S CB -2.211 60.984 63.200 -0.008 0.000 0.918 220 S HN 0.538 nan 8.310 nan 0.000 0.517 221 V N -0.765 119.139 119.914 -0.016 0.000 2.999 221 V HA 0.685 4.798 4.120 -0.012 0.000 0.307 221 V C 0.703 176.808 176.094 0.018 0.000 1.084 221 V CA 0.002 62.302 62.300 0.000 0.000 1.155 221 V CB 1.243 33.053 31.823 -0.021 0.000 0.975 221 V HN 0.976 nan 8.190 nan 0.000 0.490 222 V N -0.583 119.353 119.914 0.037 0.000 3.141 222 V HA 0.608 4.721 4.120 -0.012 0.000 0.312 222 V C -2.055 174.069 176.094 0.051 0.000 1.157 222 V CA -1.984 60.340 62.300 0.040 0.000 1.041 222 V CB 1.106 32.955 31.823 0.042 0.000 1.071 222 V HN 0.563 nan 8.190 nan 0.000 0.441 223 P HA -0.175 nan 4.420 nan 0.000 0.216 223 P C 1.792 179.127 177.300 0.059 0.000 1.154 223 P CA 2.559 65.688 63.100 0.049 0.000 0.865 223 P CB 0.011 31.734 31.700 0.039 0.000 0.789 224 S N -1.767 113.969 115.700 0.060 0.000 2.507 224 S HA -0.129 4.334 4.470 -0.012 0.000 0.235 224 S C 1.440 176.095 174.600 0.093 0.000 0.988 224 S CA 1.032 59.272 58.200 0.067 0.000 0.944 224 S CB -0.967 62.271 63.200 0.064 0.000 0.762 224 S HN 0.151 nan 8.310 nan 0.000 0.526 225 D N 1.941 122.409 120.400 0.113 0.000 2.363 225 D HA 0.127 4.760 4.640 -0.012 0.000 0.220 225 D C 1.025 177.454 176.300 0.215 0.000 0.994 225 D CA 0.750 54.852 54.000 0.171 0.000 0.890 225 D CB -0.335 40.547 40.800 0.137 0.000 0.906 225 D HN 0.699 nan 8.370 nan 0.000 0.530 226 K N 1.025 121.515 120.400 0.149 0.000 2.524 226 K HA 0.445 4.758 4.320 -0.012 0.000 0.279 226 K C 0.749 177.423 176.600 0.124 0.000 0.993 226 K CA 0.589 56.967 56.287 0.151 0.000 1.030 226 K CB 0.137 32.694 32.500 0.095 0.000 0.891 226 K HN 0.278 nan 8.250 nan 0.000 0.488 227 G N 0.762 109.649 108.800 0.144 0.000 2.345 227 G HA2 0.255 4.208 3.960 -0.012 0.000 0.285 227 G HA3 0.255 4.208 3.960 -0.012 0.000 0.285 227 G C -1.747 173.121 174.900 -0.053 0.000 1.297 227 G CA -0.727 44.359 45.100 -0.023 0.000 0.875 227 G HN 0.724 nan 8.290 nan 0.000 0.506 228 N N -0.209 118.319 118.700 -0.287 0.000 2.399 228 N HA 0.637 5.370 4.740 -0.012 0.000 0.295 228 N C -1.643 173.482 175.510 -0.641 0.000 1.048 228 N CA -0.112 52.761 53.050 -0.295 0.000 0.886 228 N CB 1.429 39.804 38.487 -0.186 0.000 1.185 228 N HN 0.412 nan 8.380 nan 0.000 0.487 229 Y N 0.045 120.188 120.300 -0.261 0.000 2.326 229 Y HA 0.326 4.869 4.550 -0.012 0.000 0.329 229 Y C 0.204 176.040 175.900 -0.105 0.000 0.973 229 Y CA -0.599 57.392 58.100 -0.182 0.000 1.162 229 Y CB 1.727 40.039 38.460 -0.246 0.000 1.147 229 Y HN 0.228 nan 8.280 nan 0.000 0.456 230 T N 3.245 117.832 114.554 0.055 0.000 2.797 230 T HA 0.436 4.779 4.350 -0.012 0.000 0.279 230 T C -0.561 174.050 174.700 -0.149 0.000 0.991 230 T CA -0.658 61.400 62.100 -0.069 0.000 0.979 230 T CB 0.290 69.088 68.868 -0.118 0.000 0.943 230 T HN 0.765 nan 8.240 nan 0.000 0.444 231 c N 2.245 120.586 118.600 -0.431 0.000 2.319 231 c HA 0.886 5.449 4.570 -0.012 0.000 0.335 231 c C -0.153 173.750 174.090 -0.313 0.000 1.274 231 c CA -0.880 54.944 56.329 -0.842 0.000 1.806 231 c CB -0.614 41.143 42.510 -1.254 0.000 2.329 231 c HN 0.620 nan 8.230 nan 0.000 0.524 232 V N 4.623 124.391 119.914 -0.242 0.000 2.409 232 V HA 0.616 4.729 4.120 -0.012 0.000 0.291 232 V C -0.133 175.938 176.094 -0.038 0.000 1.020 232 V CA -0.273 61.983 62.300 -0.075 0.000 0.848 232 V CB 1.372 33.166 31.823 -0.049 0.000 0.990 232 V HN 0.862 nan 8.190 nan 0.000 0.430 233 V N 5.474 125.380 119.914 -0.015 0.000 2.540 233 V HA 0.696 4.809 4.120 -0.012 0.000 0.302 233 V C -0.283 175.766 176.094 -0.076 0.000 1.035 233 V CA -0.416 61.867 62.300 -0.030 0.000 0.873 233 V CB 1.795 33.563 31.823 -0.092 0.000 0.992 233 V HN 1.079 nan 8.190 nan 0.000 0.428 234 E N 3.832 124.017 120.200 -0.024 0.000 2.407 234 E HA 0.665 5.008 4.350 -0.012 0.000 0.279 234 E C -1.642 174.954 176.600 -0.007 0.000 1.012 234 E CA -0.984 55.396 56.400 -0.033 0.000 0.800 234 E CB 2.808 32.490 29.700 -0.030 0.000 1.276 234 E HN 0.645 nan 8.360 nan 0.000 0.452 235 N N -1.050 117.636 118.700 -0.024 0.000 3.316 235 N HA 0.231 4.964 4.740 -0.012 0.000 0.300 235 N C 0.608 176.050 175.510 -0.113 0.000 1.567 235 N CA 0.030 53.059 53.050 -0.035 0.000 0.821 235 N CB 0.019 38.517 38.487 0.017 0.000 1.748 235 N HN 0.573 nan 8.380 nan 0.000 0.603 236 E N -0.831 119.223 120.200 -0.244 0.000 2.267 236 E HA -0.116 4.227 4.350 -0.012 0.000 0.197 236 E C 0.610 176.906 176.600 -0.507 0.000 0.998 236 E CA 1.559 57.703 56.400 -0.426 0.000 0.830 236 E CB -1.177 28.146 29.700 -0.629 0.000 0.751 236 E HN 0.614 nan 8.360 nan 0.000 0.491 237 Y N -0.954 119.335 120.300 -0.017 0.000 2.485 237 Y HA 0.494 5.037 4.550 -0.012 0.000 0.260 237 Y C 1.257 177.133 175.900 -0.039 0.000 1.173 237 Y CA 0.093 58.177 58.100 -0.026 0.000 1.252 237 Y CB 1.114 39.559 38.460 -0.026 0.000 1.123 237 Y HN 0.449 nan 8.280 nan 0.000 0.524 238 G N -0.766 108.053 108.800 0.033 0.000 2.325 238 G HA2 0.357 4.310 3.960 -0.012 0.000 0.297 238 G HA3 0.357 4.310 3.960 -0.012 0.000 0.297 238 G C -1.790 173.082 174.900 -0.046 0.000 1.448 238 G CA -0.754 44.343 45.100 -0.005 0.000 0.838 238 G HN -0.116 nan 8.290 nan 0.000 0.579 239 S N -0.555 115.108 115.700 -0.063 0.000 2.614 239 S HA 0.754 5.217 4.470 -0.012 0.000 0.275 239 S C -0.544 173.998 174.600 -0.097 0.000 1.161 239 S CA -0.496 57.658 58.200 -0.076 0.000 0.969 239 S CB 0.518 63.690 63.200 -0.046 0.000 1.059 239 S HN 1.472 nan 8.310 nan 0.000 0.482 240 I N 2.696 123.180 120.570 -0.144 0.000 2.828 240 I HA 0.716 4.879 4.170 -0.012 0.000 0.302 240 I C -0.994 175.132 176.117 0.016 0.000 1.101 240 I CA -0.923 60.299 61.300 -0.130 0.000 1.031 240 I CB 2.431 40.210 38.000 -0.370 0.000 1.231 240 I HN 0.735 nan 8.210 nan 0.000 0.427 241 N N 1.853 120.647 118.700 0.157 0.000 2.525 241 N HA 0.507 5.240 4.740 -0.012 0.000 0.270 241 N C -1.744 173.924 175.510 0.264 0.000 1.321 241 N CA -0.646 52.525 53.050 0.200 0.000 0.797 241 N CB 2.598 41.104 38.487 0.032 0.000 1.529 241 N HN 0.916 nan 8.380 nan 0.000 0.491 242 H N -1.026 118.000 119.070 -0.074 0.000 2.974 242 H HA 0.489 5.038 4.556 -0.012 0.000 0.366 242 H C -1.625 173.452 175.328 -0.418 0.000 1.155 242 H CA -0.076 55.795 56.048 -0.296 0.000 1.186 242 H CB 2.239 31.645 29.762 -0.593 0.000 1.799 242 H HN 0.579 nan 8.280 nan 0.000 0.541 243 T N 4.221 118.168 114.554 -1.012 0.000 2.824 243 T HA 0.335 4.678 4.350 -0.012 0.000 0.282 243 T C -1.195 172.901 174.700 -1.007 0.000 0.993 243 T CA -0.463 61.162 62.100 -0.793 0.000 0.967 243 T CB 0.413 68.971 68.868 -0.517 0.000 0.960 243 T HN 0.385 nan 8.240 nan 0.000 0.441 244 Y N 1.645 121.568 120.300 -0.629 0.000 2.446 244 Y HA 0.450 4.993 4.550 -0.012 0.000 0.338 244 Y C 0.773 176.279 175.900 -0.657 0.000 1.055 244 Y CA -1.140 56.586 58.100 -0.623 0.000 1.101 244 Y CB 1.380 39.256 38.460 -0.974 0.000 1.221 244 Y HN 0.553 nan 8.280 nan 0.000 0.460 245 H N 3.328 122.479 119.070 0.135 0.000 2.505 245 H HA 0.345 4.894 4.556 -0.011 0.000 0.338 245 H C -1.347 174.132 175.328 0.252 0.000 1.057 245 H CA -0.786 55.345 56.048 0.138 0.000 1.202 245 H CB 2.284 32.102 29.762 0.093 0.000 1.466 245 H HN 0.420 nan 8.280 nan 0.000 0.499 246 L N 3.112 124.567 121.223 0.386 0.000 2.329 246 L HA 0.412 4.745 4.340 -0.012 0.000 0.279 246 L C -0.532 176.492 176.870 0.256 0.000 1.014 246 L CA -0.143 54.922 54.840 0.375 0.000 0.814 246 L CB 1.483 43.793 42.059 0.418 0.000 1.257 246 L HN 0.557 nan 8.230 nan 0.000 0.424 247 D N 3.202 123.721 120.400 0.199 0.000 2.780 247 D HA 0.494 5.127 4.640 -0.012 0.000 0.242 247 D C -1.509 174.851 176.300 0.100 0.000 1.135 247 D CA -0.135 53.944 54.000 0.133 0.000 0.859 247 D CB 2.782 43.648 40.800 0.110 0.000 1.530 247 D HN 0.337 nan 8.370 nan 0.000 0.493 248 V N 2.395 122.355 119.914 0.078 0.000 2.555 248 V HA 0.482 4.595 4.120 -0.012 0.000 0.302 248 V C -0.034 176.087 176.094 0.044 0.000 1.038 248 V CA -0.740 61.593 62.300 0.055 0.000 0.887 248 V CB 2.012 33.865 31.823 0.050 0.000 0.991 248 V HN 0.319 nan 8.190 nan 0.000 0.434 249 V N 3.696 123.631 119.914 0.036 0.000 2.487 249 V HA 0.408 4.521 4.120 -0.012 0.000 0.298 249 V C -0.149 175.961 176.094 0.028 0.000 1.028 249 V CA -0.773 61.546 62.300 0.031 0.000 0.860 249 V CB 1.820 33.660 31.823 0.029 0.000 0.991 249 V HN 0.921 nan 8.190 nan 0.000 0.427 250 E N 4.493 124.710 120.200 0.028 0.000 2.259 250 E HA 0.428 4.771 4.350 -0.012 0.000 0.281 250 E C -0.542 176.078 176.600 0.033 0.000 1.037 250 E CA -0.662 55.755 56.400 0.029 0.000 0.854 250 E CB 1.021 30.737 29.700 0.027 0.000 1.051 250 E HN 0.375 nan 8.360 nan 0.000 0.409 251 R N 1.216 121.738 120.500 0.037 0.000 2.668 251 R HA 0.382 4.715 4.340 -0.012 0.000 0.279 251 R C -0.477 175.867 176.300 0.074 0.000 0.976 251 R CA -0.769 55.358 56.100 0.045 0.000 0.978 251 R CB 1.722 32.041 30.300 0.032 0.000 1.133 251 R HN 0.371 nan 8.270 nan 0.000 0.484 252 S N 2.790 118.550 115.700 0.100 0.000 2.653 252 S HA 0.344 4.807 4.470 -0.012 0.000 0.272 252 S C -2.122 172.613 174.600 0.224 0.000 1.221 252 S CA -1.309 57.017 58.200 0.210 0.000 1.149 252 S CB 0.763 64.060 63.200 0.160 0.000 1.029 252 S HN 0.340 nan 8.310 nan 0.000 0.481 253 P HA 0.224 nan 4.420 nan 0.000 0.237 253 P C -0.771 176.431 177.300 -0.163 0.000 1.723 253 P CA -0.131 62.938 63.100 -0.051 0.000 0.882 253 P CB -0.511 31.117 31.700 -0.119 0.000 1.810 254 H N -0.245 118.827 119.070 0.003 0.000 2.616 254 H HA 0.428 4.978 4.556 -0.012 0.000 0.353 254 H C 1.132 176.462 175.328 0.003 0.000 1.170 254 H CA -0.815 55.234 56.048 0.001 0.000 1.212 254 H CB 1.126 30.888 29.762 0.001 0.000 1.653 254 H HN 0.093 nan 8.280 nan 0.000 0.537 255 R N 0.985 121.559 120.500 0.124 0.000 2.726 255 R HA 0.318 4.651 4.340 -0.012 0.000 0.272 255 R C -2.578 173.761 176.300 0.065 0.000 1.097 255 R CA -1.683 54.457 56.100 0.067 0.000 1.198 255 R CB -0.532 29.792 30.300 0.039 0.000 1.114 255 R HN 0.300 nan 8.270 nan 0.000 0.550 256 P HA 0.018 nan 4.420 nan 0.000 0.266 256 P C -0.671 176.627 177.300 -0.003 0.000 1.195 256 P CA 0.363 63.471 63.100 0.013 0.000 0.768 256 P CB 0.404 32.092 31.700 -0.020 0.000 0.838 257 I N 3.250 123.831 120.570 0.019 0.000 2.404 257 I HA 0.305 4.467 4.170 -0.012 0.000 0.293 257 I C 0.027 176.155 176.117 0.019 0.000 0.992 257 I CA -0.693 60.616 61.300 0.015 0.000 1.149 257 I CB 0.977 38.994 38.000 0.029 0.000 1.315 257 I HN 0.065 nan 8.210 nan 0.000 0.446 258 L N 5.314 126.475 121.223 -0.104 0.000 2.334 258 L HA 0.449 4.782 4.340 -0.012 0.000 0.272 258 L C 0.037 176.917 176.870 0.016 0.000 1.020 258 L CA -0.805 53.921 54.840 -0.189 0.000 0.812 258 L CB 1.481 43.111 42.059 -0.714 0.000 1.264 258 L HN 0.581 nan 8.230 nan 0.000 0.439 259 Q N 1.617 121.482 119.800 0.109 0.000 2.313 259 Q HA 0.338 4.671 4.340 -0.012 0.000 0.266 259 Q C -0.227 175.937 176.000 0.274 0.000 0.989 259 Q CA -0.504 55.416 55.803 0.194 0.000 0.890 259 Q CB 1.369 30.219 28.738 0.188 0.000 1.200 259 Q HN 0.723 nan 8.270 nan 0.000 0.396 260 A N 3.084 126.036 122.820 0.219 0.000 2.498 260 A HA 0.426 4.739 4.320 -0.012 0.000 0.239 260 A C 1.162 178.808 177.584 0.104 0.000 1.068 260 A CA 0.649 52.772 52.037 0.143 0.000 0.766 260 A CB -0.300 18.735 19.000 0.058 0.000 1.003 260 A HN 1.312 nan 8.150 nan 0.000 0.497 261 G N 0.531 109.363 108.800 0.052 0.000 2.217 261 G HA2 -0.187 3.766 3.960 -0.012 0.000 0.246 261 G HA3 -0.187 3.766 3.960 -0.012 0.000 0.246 261 G C -0.014 174.961 174.900 0.126 0.000 0.990 261 G CA 0.375 45.517 45.100 0.071 0.000 0.627 261 G HN 0.915 nan 8.290 nan 0.000 0.522 262 L N 2.329 123.668 121.223 0.194 0.000 2.365 262 L HA 0.523 4.856 4.340 -0.012 0.000 0.273 262 L C -1.918 175.118 176.870 0.276 0.000 1.000 262 L CA -2.410 52.561 54.840 0.219 0.000 0.819 262 L CB 2.479 44.645 42.059 0.180 0.000 1.284 262 L HN -0.063 nan 8.230 nan 0.000 0.418 263 P HA 0.198 nan 4.420 nan 0.000 0.274 263 P C -1.070 176.393 177.300 0.271 0.000 1.246 263 P CA -0.388 62.909 63.100 0.328 0.000 0.795 263 P CB 1.308 33.296 31.700 0.479 0.000 1.006 264 A N 1.869 124.862 122.820 0.287 0.000 2.306 264 A HA 0.388 4.701 4.320 -0.012 0.000 0.330 264 A C 0.325 178.089 177.584 0.301 0.000 1.146 264 A CA -0.764 51.408 52.037 0.224 0.000 0.827 264 A CB 0.063 19.150 19.000 0.145 0.000 1.178 264 A HN 0.519 nan 8.150 nan 0.000 0.490 265 N N 0.171 119.020 118.700 0.247 0.000 2.416 265 N HA 0.400 5.133 4.740 -0.012 0.000 0.246 265 N C -0.137 175.502 175.510 0.215 0.000 1.260 265 N CA 0.947 54.170 53.050 0.287 0.000 0.897 265 N CB 0.969 39.592 38.487 0.226 0.000 1.110 265 N HN 0.871 nan 8.380 nan 0.000 0.439 266 A N 0.093 123.043 122.820 0.217 0.000 2.539 266 A HA 0.641 4.954 4.320 -0.012 0.000 0.296 266 A C -0.711 176.907 177.584 0.057 0.000 1.073 266 A CA -0.576 51.487 52.037 0.043 0.000 0.700 266 A CB 1.724 20.609 19.000 -0.192 0.000 1.296 266 A HN 0.470 nan 8.150 nan 0.000 0.405 267 S N -0.450 115.253 115.700 0.004 0.000 2.549 267 S HA 0.905 5.368 4.470 -0.012 0.000 0.280 267 S C -0.701 173.882 174.600 -0.027 0.000 1.109 267 S CA 0.195 58.403 58.200 0.012 0.000 0.905 267 S CB 1.915 65.130 63.200 0.025 0.000 1.081 267 S HN 1.662 nan 8.310 nan 0.000 0.477 268 T N 1.018 115.553 114.554 -0.030 0.000 2.733 268 T HA 0.500 4.843 4.350 -0.012 0.000 0.312 268 T C -1.249 173.410 174.700 -0.069 0.000 1.590 268 T CA -0.161 61.906 62.100 -0.055 0.000 1.005 268 T CB 0.775 69.595 68.868 -0.079 0.000 1.528 268 T HN 1.148 nan 8.240 nan 0.000 0.496 269 V N 1.027 120.894 119.914 -0.078 0.000 2.743 269 V HA 0.794 4.907 4.120 -0.012 0.000 0.301 269 V C 0.556 176.551 176.094 -0.164 0.000 1.057 269 V CA -0.730 61.508 62.300 -0.102 0.000 1.006 269 V CB 0.977 32.762 31.823 -0.062 0.000 1.024 269 V HN 0.772 nan 8.190 nan 0.000 0.473 270 V N 3.953 123.706 119.914 -0.268 0.000 2.720 270 V HA 0.393 4.506 4.120 -0.012 0.000 0.307 270 V C 1.751 177.747 176.094 -0.163 0.000 1.071 270 V CA 1.570 63.671 62.300 -0.332 0.000 1.199 270 V CB -0.388 31.169 31.823 -0.443 0.000 0.900 270 V HN 1.836 nan 8.190 nan 0.000 0.494 271 G N 2.989 111.711 108.800 -0.130 0.000 2.195 271 G HA2 -0.132 3.821 3.960 -0.012 0.000 0.246 271 G HA3 -0.132 3.821 3.960 -0.012 0.000 0.246 271 G C 0.531 175.389 174.900 -0.069 0.000 0.984 271 G CA 0.061 45.115 45.100 -0.077 0.000 0.633 271 G HN 1.381 nan 8.290 nan 0.000 0.525 272 G N -0.605 108.145 108.800 -0.083 0.000 2.563 272 G HA2 0.667 4.620 3.960 -0.012 0.000 0.283 272 G HA3 0.667 4.620 3.960 -0.012 0.000 0.283 272 G C -0.203 174.653 174.900 -0.074 0.000 1.309 272 G CA 1.019 46.075 45.100 -0.074 0.000 1.022 272 G HN 1.207 nan 8.290 nan 0.000 0.501 273 D N -2.481 117.874 120.400 -0.076 0.000 2.342 273 D HA 0.672 5.305 4.640 -0.012 0.000 0.243 273 D C -0.614 175.618 176.300 -0.113 0.000 1.019 273 D CA -0.315 53.638 54.000 -0.078 0.000 0.864 273 D CB 2.291 43.055 40.800 -0.060 0.000 1.315 273 D HN 0.799 nan 8.370 nan 0.000 0.468 274 V N -0.030 119.794 119.914 -0.151 0.000 3.188 274 V HA 0.814 4.927 4.120 -0.012 0.000 0.305 274 V C -1.627 174.251 176.094 -0.360 0.000 1.232 274 V CA -0.497 61.634 62.300 -0.282 0.000 1.043 274 V CB 2.200 33.785 31.823 -0.396 0.000 1.068 274 V HN 1.039 nan 8.190 nan 0.000 0.439 275 E N 2.491 122.359 120.200 -0.554 0.000 2.408 275 E HA 0.677 5.020 4.350 -0.012 0.000 0.275 275 E C -2.133 173.941 176.600 -0.877 0.000 0.935 275 E CA -0.710 55.306 56.400 -0.639 0.000 0.775 275 E CB 2.443 31.877 29.700 -0.444 0.000 1.277 275 E HN 0.347 nan 8.360 nan 0.000 0.455 276 F N 0.834 120.497 119.950 -0.478 0.000 2.539 276 F HA 0.416 4.937 4.527 -0.010 0.000 0.318 276 F C -0.693 174.977 175.800 -0.217 0.000 1.135 276 F CA -0.845 56.955 58.000 -0.333 0.000 0.915 276 F CB 2.221 40.943 39.000 -0.465 0.000 1.176 276 F HN 0.301 nan 8.300 nan 0.000 0.440 277 V N 2.381 122.435 119.914 0.233 0.000 2.630 277 V HA 0.604 4.717 4.120 -0.012 0.000 0.305 277 V C -0.530 175.795 176.094 0.384 0.000 1.046 277 V CA -0.816 61.632 62.300 0.248 0.000 0.934 277 V CB 1.925 33.811 31.823 0.105 0.000 1.003 277 V HN 0.931 nan 8.190 nan 0.000 0.451 278 c N 4.202 122.987 118.600 0.308 0.000 2.698 278 c HA 0.827 5.390 4.570 -0.012 0.000 0.309 278 c C -0.842 173.256 174.090 0.013 0.000 1.186 278 c CA -0.769 55.628 56.329 0.113 0.000 1.474 278 c CB 1.613 44.062 42.510 -0.103 0.000 2.020 278 c HN 0.937 nan 8.230 nan 0.000 0.474 279 K N 3.952 124.325 120.400 -0.044 0.000 2.535 279 K HA 0.723 5.036 4.320 -0.012 0.000 0.253 279 K C -1.365 175.098 176.600 -0.227 0.000 0.953 279 K CA -0.314 55.900 56.287 -0.122 0.000 0.863 279 K CB 1.202 33.680 32.500 -0.036 0.000 1.111 279 K HN 0.559 nan 8.250 nan 0.000 0.431 280 V N 5.153 124.861 119.914 -0.343 0.000 2.547 280 V HA 0.531 4.644 4.120 -0.012 0.000 0.299 280 V C -0.951 174.814 176.094 -0.547 0.000 1.040 280 V CA -0.686 61.415 62.300 -0.331 0.000 0.913 280 V CB 1.147 32.835 31.823 -0.226 0.000 0.992 280 V HN 0.619 nan 8.190 nan 0.000 0.449 281 Y N 1.842 122.106 120.300 -0.060 0.000 2.406 281 Y HA 0.713 5.257 4.550 -0.011 0.000 0.340 281 Y C 0.181 176.057 175.900 -0.040 0.000 0.975 281 Y CA -0.381 57.693 58.100 -0.045 0.000 1.056 281 Y CB 2.355 40.786 38.460 -0.048 0.000 1.210 281 Y HN 0.625 nan 8.280 nan 0.000 0.448 282 S N 1.059 116.818 115.700 0.099 0.000 2.558 282 S HA 0.174 4.637 4.470 -0.012 0.000 0.277 282 S C -0.446 174.190 174.600 0.060 0.000 1.143 282 S CA -0.630 57.610 58.200 0.066 0.000 0.865 282 S CB 1.372 64.592 63.200 0.033 0.000 1.102 282 S HN 0.799 nan 8.310 nan 0.000 0.454 283 D N 2.618 123.056 120.400 0.062 0.000 2.232 283 D HA 0.276 4.909 4.640 -0.012 0.000 0.220 283 D C 0.913 177.238 176.300 0.041 0.000 0.982 283 D CA 1.192 55.225 54.000 0.054 0.000 0.892 283 D CB -0.346 40.493 40.800 0.065 0.000 1.040 283 D HN 0.791 nan 8.370 nan 0.000 0.463 284 A N 0.878 123.723 122.820 0.042 0.000 2.511 284 A HA 0.162 4.475 4.320 -0.012 0.000 0.242 284 A C 0.178 177.779 177.584 0.028 0.000 1.069 284 A CA -0.103 51.953 52.037 0.031 0.000 0.763 284 A CB 0.066 19.083 19.000 0.029 0.000 1.001 284 A HN 0.292 nan 8.150 nan 0.000 0.498 285 Q N 1.968 121.783 119.800 0.025 0.000 2.320 285 Q HA 0.137 4.470 4.340 -0.012 0.000 0.311 285 Q C -2.022 173.997 176.000 0.032 0.000 1.083 285 Q CA -0.072 55.746 55.803 0.025 0.000 1.001 285 Q CB 0.250 29.003 28.738 0.026 0.000 1.074 285 Q HN 0.577 nan 8.270 nan 0.000 0.379 286 P HA 0.169 nan 4.420 nan 0.000 0.287 286 P C -1.396 175.934 177.300 0.050 0.000 1.270 286 P CA -0.449 62.666 63.100 0.024 0.000 0.844 286 P CB 1.171 32.862 31.700 -0.015 0.000 1.068 287 H N 2.898 121.947 119.070 -0.035 0.000 2.587 287 H HA 0.440 4.989 4.556 -0.011 0.000 0.325 287 H C -0.869 174.423 175.328 -0.060 0.000 1.012 287 H CA -0.666 55.360 56.048 -0.037 0.000 1.213 287 H CB 0.649 30.394 29.762 -0.027 0.000 1.431 287 H HN 0.297 nan 8.280 nan 0.000 0.492 288 I N 5.394 125.637 120.570 -0.544 0.000 2.412 288 I HA 0.228 4.391 4.170 -0.012 0.000 0.296 288 I C -0.363 175.454 176.117 -0.499 0.000 0.987 288 I CA -0.570 60.463 61.300 -0.445 0.000 1.180 288 I CB 1.826 39.644 38.000 -0.302 0.000 1.340 288 I HN 0.592 nan 8.210 nan 0.000 0.455 289 Q N 4.204 123.773 119.800 -0.385 0.000 2.462 289 Q HA 0.489 4.822 4.340 -0.012 0.000 0.285 289 Q C -2.197 173.651 176.000 -0.253 0.000 1.035 289 Q CA -1.034 54.637 55.803 -0.219 0.000 0.799 289 Q CB 1.931 30.605 28.738 -0.107 0.000 1.452 289 Q HN 0.516 nan 8.270 nan 0.000 0.404 290 W N 1.727 122.998 121.300 -0.048 0.000 2.529 290 W HA 0.664 5.319 4.660 -0.009 0.000 0.321 290 W C -0.668 175.821 176.519 -0.051 0.000 1.047 290 W CA -0.424 56.906 57.345 -0.026 0.000 1.216 290 W CB 1.430 30.904 29.460 0.024 0.000 1.357 290 W HN 0.457 nan 8.180 nan 0.000 0.489 291 I N 3.099 123.748 120.570 0.131 0.000 2.569 291 I HA 0.374 4.537 4.170 -0.012 0.000 0.296 291 I C -0.397 175.652 176.117 -0.113 0.000 1.028 291 I CA -1.437 59.839 61.300 -0.040 0.000 1.082 291 I CB 2.067 39.957 38.000 -0.185 0.000 1.264 291 I HN 0.136 nan 8.210 nan 0.000 0.429 292 K N 4.463 124.731 120.400 -0.219 0.000 2.244 292 K HA 0.372 4.685 4.320 -0.012 0.000 0.260 292 K C -0.743 175.712 176.600 -0.243 0.000 0.951 292 K CA -0.393 55.672 56.287 -0.371 0.000 0.826 292 K CB 0.768 33.003 32.500 -0.443 0.000 1.108 292 K HN 0.490 nan 8.250 nan 0.000 0.433 293 H N 3.557 122.425 119.070 -0.338 0.000 2.934 293 H HA 0.214 4.762 4.556 -0.012 0.000 0.273 293 H C -0.239 174.991 175.328 -0.163 0.000 1.121 293 H CA -0.590 55.322 56.048 -0.227 0.000 1.451 293 H CB 0.434 30.056 29.762 -0.233 0.000 1.469 293 H HN 0.217 nan 8.280 nan 0.000 0.476 309 L N 2.806 123.940 121.223 -0.149 0.000 2.322 309 L HA 1.020 5.353 4.340 -0.012 0.000 0.269 309 L C 0.151 176.936 176.870 -0.142 0.000 1.012 309 L CA -1.236 53.480 54.840 -0.207 0.000 0.815 309 L CB 2.042 43.944 42.059 -0.262 0.000 1.295 309 L HN 0.987 nan 8.230 nan 0.000 0.438 310 K N 1.414 121.726 120.400 -0.146 0.000 2.541 310 K HA 0.616 4.929 4.320 -0.012 0.000 0.250 310 K C -1.041 175.513 176.600 -0.077 0.000 0.950 310 K CA -0.530 55.701 56.287 -0.093 0.000 0.805 310 K CB 1.581 34.034 32.500 -0.078 0.000 1.166 310 K HN 0.331 nan 8.250 nan 0.000 0.430 311 V N 5.171 125.060 119.914 -0.042 0.000 2.405 311 V HA 0.149 4.262 4.120 -0.012 0.000 0.264 311 V C 1.480 177.591 176.094 0.028 0.000 1.048 311 V CA -0.144 62.153 62.300 -0.005 0.000 0.966 311 V CB 0.308 32.135 31.823 0.007 0.000 1.015 311 V HN 0.858 nan 8.190 nan 0.000 0.477 312 L N 3.364 124.626 121.223 0.064 0.000 2.162 312 L HA 0.226 4.559 4.340 -0.012 0.000 0.205 312 L C 1.031 177.963 176.870 0.103 0.000 1.086 312 L CA 0.960 55.852 54.840 0.086 0.000 0.778 312 L CB -0.054 42.080 42.059 0.124 0.000 0.928 312 L HN 0.595 nan 8.230 nan 0.000 0.446 313 K N -0.357 120.132 120.400 0.147 0.000 2.572 313 K HA 0.650 4.963 4.320 -0.012 0.000 0.263 313 K C -2.030 174.656 176.600 0.145 0.000 0.932 313 K CA -0.433 55.942 56.287 0.147 0.000 0.838 313 K CB 2.299 34.903 32.500 0.174 0.000 1.366 313 K HN -0.074 nan 8.250 nan 0.000 0.425 314 A N 1.939 124.818 122.820 0.099 0.000 2.486 314 A HA 0.798 5.111 4.320 -0.012 0.000 0.300 314 A C -1.062 176.552 177.584 0.050 0.000 1.048 314 A CA -0.456 51.612 52.037 0.052 0.000 0.696 314 A CB 1.565 20.636 19.000 0.119 0.000 1.278 314 A HN 0.836 nan 8.150 nan 0.000 0.405 315 A N 0.589 123.366 122.820 -0.071 0.000 2.466 315 A HA 0.727 5.040 4.320 -0.012 0.000 0.238 315 A C 0.840 178.511 177.584 0.146 0.000 1.074 315 A CA 0.827 52.860 52.037 -0.007 0.000 0.774 315 A CB 0.103 19.028 19.000 -0.126 0.000 1.015 315 A HN 2.686 nan 8.150 nan 0.000 0.498 316 G N -1.055 107.807 108.800 0.103 0.000 2.317 316 G HA2 0.369 4.322 3.960 -0.012 0.000 0.293 316 G HA3 0.369 4.322 3.960 -0.012 0.000 0.293 316 G C 0.268 175.204 174.900 0.060 0.000 1.287 316 G CA 0.001 45.160 45.100 0.098 0.000 0.850 316 G HN 0.938 nan 8.290 nan 0.000 0.515 317 V N 0.326 120.268 119.914 0.046 0.000 2.469 317 V HA -0.151 3.962 4.120 -0.012 0.000 0.251 317 V C 2.242 178.356 176.094 0.032 0.000 1.064 317 V CA 2.575 64.896 62.300 0.034 0.000 1.066 317 V CB -0.651 31.187 31.823 0.025 0.000 0.667 317 V HN 0.641 nan 8.190 nan 0.000 0.461 318 N N -1.264 117.458 118.700 0.036 0.000 2.336 318 N HA 0.027 4.760 4.740 -0.012 0.000 0.189 318 N C -0.010 175.524 175.510 0.039 0.000 1.113 318 N CA 0.330 53.400 53.050 0.033 0.000 0.858 318 N CB 0.513 39.019 38.487 0.031 0.000 0.970 318 N HN 0.330 nan 8.380 nan 0.000 0.471 319 T N 0.628 115.209 114.554 0.046 0.000 3.296 319 T HA 0.097 4.440 4.350 -0.012 0.000 0.333 319 T C 0.054 174.783 174.700 0.047 0.000 1.280 319 T CA -0.698 61.432 62.100 0.050 0.000 1.558 319 T CB 0.471 69.375 68.868 0.060 0.000 0.929 319 T HN 0.144 nan 8.240 nan 0.000 0.596 320 T N -0.583 113.995 114.554 0.040 0.000 2.791 320 T HA 0.075 4.418 4.350 -0.012 0.000 0.323 320 T C 0.945 175.664 174.700 0.031 0.000 1.082 320 T CA -0.206 61.914 62.100 0.034 0.000 1.084 320 T CB 0.643 69.528 68.868 0.028 0.000 0.992 320 T HN 0.154 nan 8.240 nan 0.000 0.547 321 D N 1.254 121.666 120.400 0.020 0.000 2.310 321 D HA -0.017 4.616 4.640 -0.012 0.000 0.212 321 D C 2.408 178.718 176.300 0.016 0.000 0.965 321 D CA 1.504 55.510 54.000 0.009 0.000 0.879 321 D CB -0.591 40.205 40.800 -0.006 0.000 0.921 321 D HN 0.831 nan 8.370 nan 0.000 0.510 322 K N 1.026 121.440 120.400 0.022 0.000 2.113 322 K HA -0.138 4.175 4.320 -0.012 0.000 0.208 322 K C 1.905 178.529 176.600 0.041 0.000 1.047 322 K CA 2.064 58.367 56.287 0.026 0.000 0.928 322 K CB -1.134 31.381 32.500 0.026 0.000 0.716 322 K HN 0.443 nan 8.250 nan 0.000 0.446 323 E N -0.659 119.574 120.200 0.055 0.000 2.660 323 E HA 0.481 4.824 4.350 -0.012 0.000 0.216 323 E C 1.395 178.056 176.600 0.103 0.000 0.986 323 E CA 0.327 56.775 56.400 0.081 0.000 1.037 323 E CB -0.150 29.603 29.700 0.089 0.000 1.041 323 E HN 0.457 nan 8.360 nan 0.000 0.480 324 I N 0.769 121.397 120.570 0.096 0.000 2.676 324 I HA 0.009 4.172 4.170 -0.012 0.000 0.259 324 I C 1.757 178.031 176.117 0.262 0.000 1.194 324 I CA 1.287 62.674 61.300 0.144 0.000 1.473 324 I CB 0.339 38.377 38.000 0.063 0.000 1.096 324 I HN 0.333 nan 8.210 nan 0.000 0.443 325 E N -0.606 119.702 120.200 0.179 0.000 2.511 325 E HA 0.034 4.377 4.350 -0.012 0.000 0.196 325 E C 0.038 176.850 176.600 0.353 0.000 1.066 325 E CA 0.041 56.580 56.400 0.232 0.000 0.871 325 E CB 0.384 30.129 29.700 0.074 0.000 0.863 325 E HN 0.221 nan 8.360 nan 0.000 0.520 326 V N 1.412 121.440 119.914 0.189 0.000 2.531 326 V HA 0.370 4.483 4.120 -0.012 0.000 0.301 326 V C -1.624 174.195 176.094 -0.459 0.000 1.034 326 V CA -1.030 61.189 62.300 -0.135 0.000 0.865 326 V CB 1.673 33.338 31.823 -0.264 0.000 0.995 326 V HN 0.016 nan 8.190 nan 0.000 0.424 327 L N 7.978 128.670 121.223 -0.884 0.000 2.305 327 L HA 0.654 4.987 4.340 -0.012 0.000 0.284 327 L C -1.389 175.041 176.870 -0.732 0.000 1.013 327 L CA -0.005 54.278 54.840 -0.928 0.000 0.819 327 L CB 1.376 42.527 42.059 -1.514 0.000 1.227 327 L HN 0.663 nan 8.230 nan 0.000 0.417 328 Y N 5.464 125.611 120.300 -0.255 0.000 2.342 328 Y HA 0.657 5.204 4.550 -0.006 0.000 0.334 328 Y C -0.124 175.684 175.900 -0.154 0.000 1.067 328 Y CA -0.515 57.465 58.100 -0.200 0.000 1.128 328 Y CB 1.639 40.016 38.460 -0.139 0.000 1.200 328 Y HN 0.398 nan 8.280 nan 0.000 0.464 329 I N 4.636 125.201 120.570 -0.009 0.000 2.497 329 I HA 0.370 4.533 4.170 -0.012 0.000 0.284 329 I C -0.683 175.419 176.117 -0.025 0.000 1.060 329 I CA -0.718 60.573 61.300 -0.015 0.000 1.071 329 I CB 1.006 38.986 38.000 -0.033 0.000 1.216 329 I HN 0.512 nan 8.210 nan 0.000 0.442 330 R N 3.583 124.077 120.500 -0.010 0.000 2.643 330 R HA 0.363 4.696 4.340 -0.012 0.000 0.272 330 R C 0.270 176.556 176.300 -0.024 0.000 0.995 330 R CA -1.053 55.031 56.100 -0.026 0.000 1.032 330 R CB 0.943 31.225 30.300 -0.031 0.000 1.126 330 R HN 0.649 nan 8.270 nan 0.000 0.505 331 N N 0.673 119.353 118.700 -0.035 0.000 2.688 331 N HA -0.163 4.570 4.740 -0.012 0.000 0.258 331 N C -0.437 175.054 175.510 -0.030 0.000 1.016 331 N CA 0.668 53.698 53.050 -0.033 0.000 0.747 331 N CB -0.887 37.587 38.487 -0.022 0.000 0.895 331 N HN 0.468 nan 8.380 nan 0.000 0.543 332 V N -0.720 119.167 119.914 -0.045 0.000 2.872 332 V HA 0.595 4.708 4.120 -0.012 0.000 0.307 332 V C 1.194 177.247 176.094 -0.068 0.000 1.072 332 V CA 0.331 62.608 62.300 -0.039 0.000 1.148 332 V CB 1.081 32.873 31.823 -0.052 0.000 0.954 332 V HN 0.549 nan 8.190 nan 0.000 0.490 333 T N 0.811 115.348 114.554 -0.029 0.000 2.938 333 T HA 0.582 4.925 4.350 -0.012 0.000 0.285 333 T C 0.394 175.081 174.700 -0.021 0.000 1.028 333 T CA -0.408 61.676 62.100 -0.026 0.000 1.005 333 T CB 1.260 70.170 68.868 0.070 0.000 1.157 333 T HN 0.413 nan 8.240 nan 0.000 0.550 334 F N 0.638 120.621 119.950 0.055 0.000 2.365 334 F HA 0.115 4.636 4.527 -0.010 0.000 0.300 334 F C 3.050 178.896 175.800 0.077 0.000 1.090 334 F CA 1.506 59.545 58.000 0.064 0.000 1.408 334 F CB -0.767 38.264 39.000 0.050 0.000 1.060 334 F HN 0.869 nan 8.300 nan 0.000 0.534 335 E N 0.035 120.380 120.200 0.242 0.000 2.204 335 E HA -0.174 4.169 4.350 -0.012 0.000 0.194 335 E C 1.575 178.268 176.600 0.154 0.000 0.989 335 E CA 1.566 58.067 56.400 0.168 0.000 0.824 335 E CB -0.760 29.015 29.700 0.125 0.000 0.756 335 E HN 0.369 nan 8.360 nan 0.000 0.477 336 D N 0.101 120.599 120.400 0.162 0.000 2.312 336 D HA 0.125 4.758 4.640 -0.012 0.000 0.211 336 D C 1.153 177.631 176.300 0.296 0.000 0.964 336 D CA 0.833 54.961 54.000 0.214 0.000 0.877 336 D CB -0.334 40.580 40.800 0.190 0.000 0.924 336 D HN 0.545 nan 8.370 nan 0.000 0.515 337 A N 0.372 123.342 122.820 0.249 0.000 2.555 337 A HA 0.451 4.764 4.320 -0.012 0.000 0.233 337 A C 1.048 178.813 177.584 0.302 0.000 1.060 337 A CA 0.961 53.174 52.037 0.292 0.000 0.759 337 A CB 0.177 19.332 19.000 0.259 0.000 0.995 337 A HN 0.335 nan 8.150 nan 0.000 0.506 338 G N 0.051 109.078 108.800 0.378 0.000 2.357 338 G HA2 0.301 4.254 3.960 -0.012 0.000 0.289 338 G HA3 0.301 4.254 3.960 -0.012 0.000 0.289 338 G C -0.892 173.960 174.900 -0.080 0.000 1.302 338 G CA -0.221 45.015 45.100 0.227 0.000 0.936 338 G HN 0.983 nan 8.290 nan 0.000 0.513 339 E N -0.286 119.567 120.200 -0.578 0.000 2.200 339 E HA 0.582 4.925 4.350 -0.012 0.000 0.283 339 E C -1.138 175.141 176.600 -0.535 0.000 1.015 339 E CA -0.533 55.237 56.400 -1.050 0.000 0.819 339 E CB 0.574 29.264 29.700 -1.684 0.000 1.081 339 E HN 0.374 nan 8.360 nan 0.000 0.397 340 Y N 2.010 122.001 120.300 -0.515 0.000 2.377 340 Y HA 0.354 4.897 4.550 -0.011 0.000 0.339 340 Y C 0.071 175.861 175.900 -0.182 0.000 1.011 340 Y CA -0.621 57.290 58.100 -0.314 0.000 1.093 340 Y CB 2.361 40.440 38.460 -0.635 0.000 1.201 340 Y HN 0.330 nan 8.280 nan 0.000 0.455 341 T N 2.292 116.920 114.554 0.123 0.000 2.848 341 T HA 0.267 4.610 4.350 -0.012 0.000 0.285 341 T C -1.234 173.433 174.700 -0.056 0.000 0.995 341 T CA -0.584 61.558 62.100 0.071 0.000 0.970 341 T CB 0.997 69.906 68.868 0.069 0.000 0.976 341 T HN 0.774 nan 8.240 nan 0.000 0.441 342 c N 5.822 124.264 118.600 -0.264 0.000 2.285 342 c HA 0.795 5.358 4.570 -0.012 0.000 0.335 342 c C -0.127 173.763 174.090 -0.334 0.000 1.267 342 c CA -0.719 55.172 56.329 -0.730 0.000 1.762 342 c CB -1.683 40.205 42.510 -1.036 0.000 2.365 342 c HN 0.927 nan 8.230 nan 0.000 0.527 343 L N 6.798 127.834 121.223 -0.312 0.000 2.333 343 L HA 0.791 5.124 4.340 -0.012 0.000 0.280 343 L C -0.148 176.625 176.870 -0.161 0.000 1.004 343 L CA -0.087 54.678 54.840 -0.124 0.000 0.820 343 L CB 1.469 43.473 42.059 -0.091 0.000 1.247 343 L HN 0.857 nan 8.230 nan 0.000 0.416 344 A N 3.602 126.363 122.820 -0.099 0.000 2.330 344 A HA 0.870 5.183 4.320 -0.012 0.000 0.313 344 A C -0.384 177.189 177.584 -0.018 0.000 1.124 344 A CA -0.125 51.855 52.037 -0.096 0.000 0.774 344 A CB 1.480 20.400 19.000 -0.133 0.000 1.198 344 A HN 0.822 nan 8.150 nan 0.000 0.465 345 G N 1.492 110.303 108.800 0.019 0.000 2.620 345 G HA2 0.597 4.550 3.960 -0.012 0.000 0.301 345 G HA3 0.597 4.550 3.960 -0.012 0.000 0.301 345 G C -1.020 173.911 174.900 0.052 0.000 1.347 345 G CA -0.660 44.467 45.100 0.044 0.000 0.971 345 G HN 1.076 nan 8.290 nan 0.000 0.488 346 N N -1.882 116.840 118.700 0.037 0.000 3.038 346 N HA 0.405 5.138 4.740 -0.012 0.000 0.307 346 N C 1.338 176.861 175.510 0.020 0.000 1.441 346 N CA -0.037 53.032 53.050 0.032 0.000 0.772 346 N CB 0.852 39.357 38.487 0.030 0.000 1.651 346 N HN 0.447 nan 8.380 nan 0.000 0.593 347 S N -0.590 115.118 115.700 0.014 0.000 2.400 347 S HA -0.147 4.316 4.470 -0.012 0.000 0.232 347 S C 1.526 176.128 174.600 0.004 0.000 1.025 347 S CA 1.029 59.232 58.200 0.005 0.000 0.993 347 S CB -0.886 62.315 63.200 0.002 0.000 0.808 347 S HN 0.541 nan 8.310 nan 0.000 0.478 348 I N 1.329 121.904 120.570 0.008 0.000 2.333 348 I HA 0.292 4.455 4.170 -0.012 0.000 0.246 348 I C 1.554 177.676 176.117 0.008 0.000 1.106 348 I CA 0.888 62.190 61.300 0.004 0.000 1.411 348 I CB -0.344 37.657 38.000 0.003 0.000 1.082 348 I HN 0.571 nan 8.210 nan 0.000 0.420 349 G N -0.110 108.700 108.800 0.017 0.000 2.428 349 G HA2 0.542 4.495 3.960 -0.012 0.000 0.304 349 G HA3 0.542 4.495 3.960 -0.012 0.000 0.304 349 G C -1.619 173.299 174.900 0.031 0.000 1.303 349 G CA -0.649 44.464 45.100 0.022 0.000 0.825 349 G HN -0.088 nan 8.290 nan 0.000 0.484 350 I N 0.483 121.079 120.570 0.043 0.000 2.569 350 I HA 0.630 4.793 4.170 -0.012 0.000 0.296 350 I C -0.253 175.898 176.117 0.057 0.000 1.028 350 I CA -0.690 60.648 61.300 0.065 0.000 1.082 350 I CB 2.326 40.389 38.000 0.105 0.000 1.264 350 I HN 0.379 nan 8.210 nan 0.000 0.429 351 S N 4.860 120.587 115.700 0.044 0.000 2.549 351 S HA 0.821 5.284 4.470 -0.012 0.000 0.280 351 S C -1.130 173.488 174.600 0.029 0.000 1.109 351 S CA -0.570 57.601 58.200 -0.048 0.000 0.905 351 S CB 2.153 65.296 63.200 -0.095 0.000 1.081 351 S HN 0.496 nan 8.310 nan 0.000 0.477 352 F N -0.644 119.282 119.950 -0.040 0.000 2.650 352 F HA 0.608 5.128 4.527 -0.012 0.000 0.310 352 F C -1.214 174.659 175.800 0.121 0.000 1.112 352 F CA -0.789 57.182 58.000 -0.049 0.000 0.986 352 F CB 0.788 39.764 39.000 -0.040 0.000 1.285 352 F HN 0.624 nan 8.300 nan 0.000 0.440 353 H N 1.016 120.161 119.070 0.125 0.000 2.572 353 H HA 0.764 5.313 4.556 -0.012 0.000 0.359 353 H C -1.004 174.391 175.328 0.110 0.000 1.134 353 H CA -1.263 54.831 56.048 0.077 0.000 1.187 353 H CB 2.366 32.135 29.762 0.012 0.000 1.597 353 H HN 0.785 nan 8.280 nan 0.000 0.524 354 S N 1.031 116.851 115.700 0.201 0.000 2.600 354 S HA 0.801 5.264 4.470 -0.012 0.000 0.300 354 S C -0.782 173.831 174.600 0.021 0.000 1.087 354 S CA -0.761 57.472 58.200 0.055 0.000 0.965 354 S CB 2.117 65.284 63.200 -0.055 0.000 1.089 354 S HN 0.763 nan 8.310 nan 0.000 0.496 355 A N 1.205 123.981 122.820 -0.074 0.000 2.566 355 A HA 0.789 5.102 4.320 -0.012 0.000 0.292 355 A C -2.035 175.526 177.584 -0.038 0.000 1.112 355 A CA -0.677 51.379 52.037 0.032 0.000 0.707 355 A CB 1.169 20.220 19.000 0.084 0.000 1.302 355 A HN 0.739 nan 8.150 nan 0.000 0.409 356 W N 0.738 122.089 121.300 0.085 0.000 2.666 356 W HA 0.568 5.221 4.660 -0.012 0.000 0.334 356 W C -1.399 175.248 176.519 0.213 0.000 1.051 356 W CA -0.550 56.868 57.345 0.122 0.000 1.224 356 W CB 1.984 31.494 29.460 0.083 0.000 1.405 356 W HN 0.606 nan 8.180 nan 0.000 0.513 357 L N 3.527 125.054 121.223 0.507 0.000 2.287 357 L HA 0.481 4.814 4.340 -0.012 0.000 0.287 357 L C -0.209 176.865 176.870 0.340 0.000 1.022 357 L CA 0.232 55.318 54.840 0.411 0.000 0.814 357 L CB 1.459 43.745 42.059 0.377 0.000 1.217 357 L HN 0.159 nan 8.230 nan 0.000 0.420 358 T N 4.810 119.498 114.554 0.224 0.000 2.771 358 T HA 0.574 4.917 4.350 -0.012 0.000 0.281 358 T C -0.622 174.136 174.700 0.097 0.000 0.982 358 T CA -0.323 61.874 62.100 0.162 0.000 0.978 358 T CB 1.226 70.160 68.868 0.111 0.000 0.930 358 T HN 0.357 nan 8.240 nan 0.000 0.447 359 V N 5.819 125.790 119.914 0.095 0.000 2.357 359 V HA 0.455 4.568 4.120 -0.012 0.000 0.284 359 V C -0.052 176.052 176.094 0.017 0.000 1.018 359 V CA -0.774 61.521 62.300 -0.009 0.000 0.841 359 V CB 0.989 32.762 31.823 -0.084 0.000 0.991 359 V HN 0.722 nan 8.190 nan 0.000 0.437 360 L N 6.657 127.869 121.223 -0.019 0.000 2.400 360 L HA 0.594 4.927 4.340 -0.012 0.000 0.264 360 L C -1.878 175.030 176.870 0.063 0.000 1.061 360 L CA -2.051 52.830 54.840 0.068 0.000 0.799 360 L CB 1.198 43.284 42.059 0.044 0.000 1.240 360 L HN 0.369 nan 8.230 nan 0.000 0.461 361 P HA -0.064 nan 4.420 nan 0.000 0.273 361 P C -0.803 176.557 177.300 0.100 0.000 1.248 361 P CA -0.147 63.104 63.100 0.251 0.000 0.817 361 P CB 0.445 32.253 31.700 0.180 0.000 0.995 362 A N -0.070 122.810 122.820 0.100 0.000 3.176 362 A HA 0.462 4.775 4.320 -0.012 0.000 0.265 362 A C -1.802 175.801 177.584 0.032 0.000 0.936 362 A CA -0.603 51.456 52.037 0.036 0.000 1.033 362 A CB -1.345 17.657 19.000 0.004 0.000 1.158 362 A HN 0.409 nan 8.150 nan 0.000 0.485 363 P HA 0.000 nan 4.420 nan 0.000 0.216 363 P CA 0.000 63.114 63.100 0.023 0.000 0.800 363 P CB 0.000 31.714 31.700 0.024 0.000 0.726