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 2vpl_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKHGKRYRAL LEKVDPNKIY TIDEAAHLVK ELATAKFDET VEVHAKLGID DATA SEQUENCE PRRSDQNVRG TVSLPHGXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXGR IEFRNDKTGA IHAPVGKASF PPEKLADNIR AFIRALEAHK DATA SEQUENCE PEGAKGTFLR SVYVTTTMGP SVRINPHS 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.136 177.300 -0.273 0.000 1.155 1 P CA 0.000 62.986 63.100 -0.189 0.000 0.800 1 P CB 0.000 31.556 31.700 -0.239 0.000 0.726 2 K N 0.675 120.886 120.400 -0.316 0.000 2.234 2 K HA 0.476 4.845 4.320 0.081 0.000 0.277 2 K C -0.353 176.020 176.600 -0.378 0.000 1.038 2 K CA -0.161 55.988 56.287 -0.231 0.000 0.888 2 K CB -0.005 32.425 32.500 -0.118 0.000 1.091 2 K HN 0.338 nan 8.250 nan 0.000 0.467 3 H N 1.281 120.331 119.070 -0.034 0.000 2.710 3 H HA 0.442 5.048 4.556 0.082 0.000 0.361 3 H C 0.314 175.656 175.328 0.022 0.000 1.175 3 H CA -0.901 55.118 56.048 -0.048 0.000 1.206 3 H CB 1.751 31.487 29.762 -0.042 0.000 1.750 3 H HN 0.791 nan 8.280 nan 0.000 0.553 4 G N -0.412 108.491 108.800 0.173 0.000 2.543 4 G HA2 0.135 4.144 3.960 0.081 0.000 0.290 4 G HA3 0.135 4.144 3.960 0.081 0.000 0.290 4 G C 0.866 175.849 174.900 0.140 0.000 1.310 4 G CA -0.532 44.640 45.100 0.121 0.000 1.025 4 G HN 0.673 nan 8.290 nan 0.000 0.502 5 K N -0.851 119.604 120.400 0.091 0.000 2.432 5 K HA 0.041 4.410 4.320 0.081 0.000 0.196 5 K C 1.992 178.630 176.600 0.064 0.000 1.038 5 K CA 0.493 56.822 56.287 0.071 0.000 0.986 5 K CB 0.122 32.650 32.500 0.046 0.000 0.782 5 K HN 0.404 nan 8.250 nan 0.000 0.485 6 R N 0.178 120.727 120.500 0.081 0.000 2.075 6 R HA -0.132 4.257 4.340 0.081 0.000 0.226 6 R C 1.898 178.240 176.300 0.071 0.000 1.114 6 R CA 1.064 57.201 56.100 0.063 0.000 0.972 6 R CB -0.320 30.021 30.300 0.068 0.000 0.869 6 R HN 0.377 nan 8.270 nan 0.000 0.437 7 Y N 1.086 121.382 120.300 -0.006 0.000 2.263 7 Y HA -0.034 4.565 4.550 0.081 0.000 0.292 7 Y C 2.113 177.973 175.900 -0.066 0.000 1.130 7 Y CA 1.356 59.430 58.100 -0.043 0.000 1.179 7 Y CB 0.114 38.548 38.460 -0.044 0.000 0.998 7 Y HN -0.040 nan 8.280 nan 0.000 0.532 8 R N -0.167 120.374 120.500 0.068 0.000 2.148 8 R HA -0.084 4.305 4.340 0.081 0.000 0.227 8 R C 2.326 178.579 176.300 -0.078 0.000 1.103 8 R CA 0.908 57.004 56.100 -0.008 0.000 0.983 8 R CB -0.391 29.953 30.300 0.074 0.000 0.874 8 R HN 0.410 nan 8.270 nan 0.000 0.451 9 A N 0.615 123.397 122.820 -0.062 0.000 2.014 9 A HA -0.063 4.306 4.320 0.081 0.000 0.218 9 A C 1.819 179.336 177.584 -0.113 0.000 1.163 9 A CA 0.831 52.829 52.037 -0.065 0.000 0.652 9 A CB -0.038 18.942 19.000 -0.034 0.000 0.808 9 A HN 0.071 nan 8.150 nan 0.000 0.449 10 L N -0.570 120.539 121.223 -0.190 0.000 2.240 10 L HA 0.083 4.472 4.340 0.081 0.000 0.211 10 L C 2.123 178.823 176.870 -0.285 0.000 1.106 10 L CA 1.073 55.767 54.840 -0.243 0.000 0.793 10 L CB -0.655 41.217 42.059 -0.311 0.000 0.927 10 L HN 0.349 nan 8.230 nan 0.000 0.446 11 L N -0.771 120.249 121.223 -0.338 0.000 2.395 11 L HA -0.039 4.350 4.340 0.081 0.000 0.218 11 L C 0.991 177.785 176.870 -0.126 0.000 1.130 11 L CA 0.431 55.118 54.840 -0.256 0.000 0.826 11 L CB -0.097 41.806 42.059 -0.260 0.000 0.941 11 L HN 0.219 nan 8.230 nan 0.000 0.451 12 E N 0.431 120.570 120.200 -0.102 0.000 2.320 12 E HA 0.021 4.420 4.350 0.081 0.000 0.234 12 E C 0.569 177.143 176.600 -0.043 0.000 1.290 12 E CA 0.188 56.555 56.400 -0.054 0.000 1.545 12 E CB 0.483 30.158 29.700 -0.042 0.000 1.379 12 E HN 0.298 nan 8.360 nan 0.000 0.437 13 K N -0.268 120.104 120.400 -0.047 0.000 2.600 13 K HA 0.044 4.413 4.320 0.081 0.000 0.210 13 K C -0.023 176.576 176.600 -0.003 0.000 1.650 13 K CA 0.175 56.444 56.287 -0.029 0.000 1.024 13 K CB 1.089 33.556 32.500 -0.055 0.000 1.370 13 K HN 0.056 nan 8.250 nan 0.000 0.619 14 V N -0.933 118.977 119.914 -0.008 0.000 2.960 14 V HA 0.634 4.802 4.120 0.081 0.000 0.315 14 V C -1.288 174.863 176.094 0.095 0.000 1.087 14 V CA -0.890 61.437 62.300 0.046 0.000 0.982 14 V CB 1.947 33.745 31.823 -0.042 0.000 1.039 14 V HN 0.021 nan 8.190 nan 0.000 0.437 15 D N 2.368 122.892 120.400 0.207 0.000 2.425 15 D HA 0.609 5.298 4.640 0.081 0.000 0.240 15 D C -1.901 174.494 176.300 0.157 0.000 1.080 15 D CA -2.025 52.057 54.000 0.137 0.000 0.836 15 D CB 2.490 43.340 40.800 0.083 0.000 1.125 15 D HN 0.357 nan 8.370 nan 0.000 0.525 16 P HA 0.007 nan 4.420 nan 0.000 0.221 16 P C -0.009 177.346 177.300 0.092 0.000 1.150 16 P CA 0.623 63.783 63.100 0.100 0.000 0.800 16 P CB 0.312 32.053 31.700 0.068 0.000 0.787 17 N N 0.208 118.942 118.700 0.057 0.000 2.671 17 N HA 0.107 4.896 4.740 0.081 0.000 0.303 17 N C -0.183 175.326 175.510 -0.003 0.000 1.351 17 N CA 0.108 53.176 53.050 0.030 0.000 0.991 17 N CB 0.417 38.914 38.487 0.017 0.000 1.307 17 N HN 0.224 nan 8.380 nan 0.000 0.512 18 K N 0.961 121.362 120.400 0.003 0.000 2.535 18 K HA 0.401 4.770 4.320 0.081 0.000 0.250 18 K C -1.052 175.510 176.600 -0.064 0.000 0.948 18 K CA -0.478 55.746 56.287 -0.105 0.000 0.796 18 K CB 1.600 33.933 32.500 -0.278 0.000 1.216 18 K HN -0.010 nan 8.250 nan 0.000 0.432 19 I N 5.561 126.076 120.570 -0.091 0.000 2.291 19 I HA 0.169 4.387 4.170 0.081 0.000 0.292 19 I C -0.390 175.695 176.117 -0.053 0.000 1.064 19 I CA -0.675 60.605 61.300 -0.033 0.000 1.269 19 I CB 0.085 38.060 38.000 -0.042 0.000 1.418 19 I HN 0.523 nan 8.210 nan 0.000 0.485 20 Y N 4.279 124.551 120.300 -0.048 0.000 2.299 20 Y HA 0.183 4.778 4.550 0.075 0.000 0.335 20 Y C 1.477 177.363 175.900 -0.024 0.000 1.287 20 Y CA -0.278 57.805 58.100 -0.028 0.000 1.424 20 Y CB 0.768 39.217 38.460 -0.019 0.000 1.326 20 Y HN 0.530 nan 8.280 nan 0.000 0.567 21 T N -2.095 112.554 114.554 0.159 0.000 2.912 21 T HA 0.362 4.761 4.350 0.081 0.000 0.280 21 T C 1.144 175.908 174.700 0.108 0.000 0.989 21 T CA -0.655 61.502 62.100 0.095 0.000 0.995 21 T CB 0.667 69.574 68.868 0.065 0.000 1.077 21 T HN 0.579 nan 8.240 nan 0.000 0.531 22 I N 0.288 120.903 120.570 0.075 0.000 2.286 22 I HA -0.121 4.098 4.170 0.081 0.000 0.248 22 I C 1.834 178.009 176.117 0.096 0.000 1.115 22 I CA 1.347 62.689 61.300 0.070 0.000 1.392 22 I CB -0.442 37.590 38.000 0.053 0.000 1.065 22 I HN 0.635 nan 8.210 nan 0.000 0.418 23 D N 0.755 121.225 120.400 0.116 0.000 2.178 23 D HA -0.143 4.546 4.640 0.081 0.000 0.202 23 D C 2.104 178.563 176.300 0.265 0.000 0.974 23 D CA 0.989 55.100 54.000 0.186 0.000 0.841 23 D CB -0.087 40.803 40.800 0.149 0.000 0.953 23 D HN 0.353 nan 8.370 nan 0.000 0.478 24 E N 0.180 120.483 120.200 0.172 0.000 2.107 24 E HA -0.055 4.344 4.350 0.081 0.000 0.191 24 E C 2.033 178.734 176.600 0.168 0.000 0.982 24 E CA 0.834 57.343 56.400 0.182 0.000 0.809 24 E CB 0.022 29.864 29.700 0.238 0.000 0.756 24 E HN 0.202 nan 8.360 nan 0.000 0.459 25 A N 1.270 124.156 122.820 0.110 0.000 1.897 25 A HA -0.030 4.339 4.320 0.081 0.000 0.215 25 A C 2.340 179.925 177.584 0.003 0.000 1.181 25 A CA 1.444 53.475 52.037 -0.009 0.000 0.620 25 A CB -0.463 18.525 19.000 -0.020 0.000 0.821 25 A HN 0.280 nan 8.150 nan 0.000 0.443 26 A N -0.985 121.860 122.820 0.041 0.000 1.969 26 A HA -0.114 4.254 4.320 0.081 0.000 0.218 26 A C 1.868 179.410 177.584 -0.070 0.000 1.169 26 A CA 1.741 53.766 52.037 -0.021 0.000 0.635 26 A CB -0.762 18.217 19.000 -0.036 0.000 0.810 26 A HN 0.662 nan 8.150 nan 0.000 0.445 27 H N -1.833 117.236 119.070 -0.002 0.000 2.529 27 H HA 0.102 4.704 4.556 0.076 0.000 0.277 27 H C 1.628 176.947 175.328 -0.016 0.000 0.999 27 H CA 0.963 57.010 56.048 -0.001 0.000 1.256 27 H CB 0.180 29.949 29.762 0.012 0.000 1.402 27 H HN 0.380 nan 8.280 nan 0.000 0.566 28 L N -0.194 121.070 121.223 0.068 0.000 2.341 28 L HA -0.019 4.370 4.340 0.081 0.000 0.214 28 L C 1.897 178.741 176.870 -0.043 0.000 1.115 28 L CA 0.754 55.591 54.840 -0.005 0.000 0.820 28 L CB -0.291 41.721 42.059 -0.080 0.000 0.944 28 L HN 0.065 nan 8.230 nan 0.000 0.452 29 V N -0.045 119.839 119.914 -0.050 0.000 2.278 29 V HA -0.379 3.789 4.120 0.081 0.000 0.251 29 V C 2.688 178.743 176.094 -0.066 0.000 1.062 29 V CA 1.823 64.084 62.300 -0.066 0.000 1.038 29 V CB -0.660 31.120 31.823 -0.070 0.000 0.646 29 V HN 0.425 nan 8.190 nan 0.000 0.447 30 K N -0.459 119.911 120.400 -0.050 0.000 2.147 30 K HA -0.152 4.217 4.320 0.081 0.000 0.205 30 K C 2.052 178.625 176.600 -0.046 0.000 1.049 30 K CA 1.149 57.410 56.287 -0.044 0.000 0.936 30 K CB -0.255 32.230 32.500 -0.025 0.000 0.722 30 K HN 0.533 nan 8.250 nan 0.000 0.446 31 E N 0.423 120.599 120.200 -0.041 0.000 2.230 31 E HA -0.017 4.382 4.350 0.081 0.000 0.192 31 E C 1.843 178.405 176.600 -0.064 0.000 0.987 31 E CA 0.457 56.831 56.400 -0.043 0.000 0.841 31 E CB 0.148 29.829 29.700 -0.032 0.000 0.783 31 E HN 0.294 nan 8.360 nan 0.000 0.481 32 L N 0.156 121.333 121.223 -0.076 0.000 2.592 32 L HA 0.219 4.607 4.340 0.081 0.000 0.227 32 L C 0.830 177.646 176.870 -0.090 0.000 1.127 32 L CA -0.138 54.646 54.840 -0.092 0.000 0.884 32 L CB 0.223 42.221 42.059 -0.100 0.000 1.065 32 L HN -0.139 nan 8.230 nan 0.000 0.457 33 A N 0.324 123.088 122.820 -0.093 0.000 2.801 33 A HA 0.432 4.801 4.320 0.081 0.000 0.344 33 A C 0.819 178.332 177.584 -0.118 0.000 1.322 33 A CA -0.304 51.660 52.037 -0.122 0.000 0.913 33 A CB -0.347 18.569 19.000 -0.139 0.000 1.140 33 A HN 0.235 nan 8.150 nan 0.000 0.487 34 T N -1.619 112.875 114.554 -0.099 0.000 3.174 34 T HA 0.554 4.953 4.350 0.081 0.000 0.269 34 T C 0.654 175.313 174.700 -0.068 0.000 1.017 34 T CA 0.463 62.519 62.100 -0.073 0.000 0.899 34 T CB 0.078 68.921 68.868 -0.043 0.000 1.077 34 T HN 0.820 nan 8.240 nan 0.000 0.552 35 A N 1.640 124.382 122.820 -0.130 0.000 2.287 35 A HA 0.523 4.891 4.320 0.081 0.000 0.273 35 A C 0.688 178.228 177.584 -0.072 0.000 1.091 35 A CA -0.811 51.170 52.037 -0.093 0.000 0.817 35 A CB 0.449 19.361 19.000 -0.147 0.000 1.069 35 A HN 0.425 nan 8.150 nan 0.000 0.492 36 K N 0.453 120.906 120.400 0.089 0.000 3.225 36 K HA 0.249 4.618 4.320 0.081 0.000 0.282 36 K C -1.026 175.734 176.600 0.267 0.000 1.060 36 K CA 0.285 56.653 56.287 0.134 0.000 1.186 36 K CB -0.940 31.638 32.500 0.129 0.000 1.214 36 K HN 0.523 nan 8.250 nan 0.000 0.428 37 F N -3.399 116.552 119.950 0.002 0.000 2.773 37 F HA 0.257 4.833 4.527 0.082 0.000 0.314 37 F C -1.317 174.481 175.800 -0.003 0.000 1.160 37 F CA -1.943 56.057 58.000 0.001 0.000 0.920 37 F CB 0.718 39.717 39.000 -0.002 0.000 1.323 37 F HN -0.262 nan 8.300 nan 0.000 0.457 38 D N 2.117 122.568 120.400 0.084 0.000 2.359 38 D HA 0.158 4.847 4.640 0.081 0.000 0.250 38 D C -0.343 175.890 176.300 -0.111 0.000 1.264 38 D CA 0.331 54.310 54.000 -0.035 0.000 0.911 38 D CB 0.313 41.149 40.800 0.060 0.000 1.056 38 D HN 0.581 nan 8.370 nan 0.000 0.499 39 E N 1.556 121.529 120.200 -0.378 0.000 2.392 39 E HA 0.179 4.578 4.350 0.081 0.000 0.259 39 E C 0.027 176.537 176.600 -0.149 0.000 1.108 39 E CA -0.121 56.061 56.400 -0.363 0.000 0.916 39 E CB 0.734 30.173 29.700 -0.434 0.000 0.989 39 E HN 0.333 nan 8.360 nan 0.000 0.432 40 T N 1.205 115.718 114.554 -0.069 0.000 2.845 40 T HA 0.249 4.648 4.350 0.081 0.000 0.288 40 T C -0.177 174.459 174.700 -0.107 0.000 0.980 40 T CA -0.689 61.356 62.100 -0.092 0.000 1.071 40 T CB 0.967 69.813 68.868 -0.036 0.000 0.941 40 T HN 0.110 nan 8.240 nan 0.000 0.487 41 V N 3.916 123.739 119.914 -0.152 0.000 2.465 41 V HA 0.338 4.507 4.120 0.081 0.000 0.279 41 V C 0.210 176.243 176.094 -0.102 0.000 1.045 41 V CA -0.517 61.713 62.300 -0.118 0.000 0.938 41 V CB 0.903 32.638 31.823 -0.147 0.000 0.986 41 V HN 0.854 nan 8.190 nan 0.000 0.467 42 E N 3.107 123.278 120.200 -0.049 0.000 2.238 42 E HA 0.670 5.069 4.350 0.081 0.000 0.267 42 E C -1.446 175.120 176.600 -0.056 0.000 0.887 42 E CA -0.755 55.593 56.400 -0.087 0.000 0.769 42 E CB 2.712 32.416 29.700 0.008 0.000 1.187 42 E HN 0.414 nan 8.360 nan 0.000 0.416 43 V N 3.211 123.015 119.914 -0.182 0.000 2.448 43 V HA 0.270 4.439 4.120 0.081 0.000 0.295 43 V C -0.564 175.468 176.094 -0.103 0.000 1.025 43 V CA -0.723 61.568 62.300 -0.015 0.000 0.859 43 V CB 1.167 33.064 31.823 0.123 0.000 0.988 43 V HN 0.656 nan 8.190 nan 0.000 0.431 44 H N 3.153 122.347 119.070 0.205 0.000 2.495 44 H HA 0.789 5.393 4.556 0.081 0.000 0.348 44 H C -0.289 175.129 175.328 0.150 0.000 1.113 44 H CA -0.435 55.739 56.048 0.210 0.000 1.195 44 H CB 2.366 32.281 29.762 0.255 0.000 1.521 44 H HN 0.750 nan 8.280 nan 0.000 0.509 45 A N 2.944 125.827 122.820 0.105 0.000 2.398 45 A HA 0.374 4.742 4.320 0.081 0.000 0.301 45 A C -0.607 176.936 177.584 -0.068 0.000 1.041 45 A CA -0.821 51.223 52.037 0.011 0.000 0.711 45 A CB 1.639 20.579 19.000 -0.100 0.000 1.240 45 A HN 0.497 nan 8.150 nan 0.000 0.420 46 K N 2.840 123.224 120.400 -0.027 0.000 2.262 46 K HA 0.582 4.951 4.320 0.081 0.000 0.282 46 K C -1.087 175.425 176.600 -0.147 0.000 1.066 46 K CA -0.070 56.187 56.287 -0.050 0.000 0.901 46 K CB -0.016 32.497 32.500 0.022 0.000 1.089 46 K HN 0.604 nan 8.250 nan 0.000 0.476 47 L N 2.965 124.069 121.223 -0.198 0.000 2.334 47 L HA 0.426 4.814 4.340 0.081 0.000 0.277 47 L C 1.056 177.810 176.870 -0.194 0.000 1.075 47 L CA -0.876 53.756 54.840 -0.347 0.000 0.804 47 L CB 1.694 43.516 42.059 -0.396 0.000 1.174 47 L HN 0.869 nan 8.230 nan 0.000 0.438 48 G N 4.547 113.233 108.800 -0.190 0.000 3.343 48 G HA2 0.456 4.465 3.960 0.081 0.000 0.264 48 G HA3 0.456 4.465 3.960 0.081 0.000 0.264 48 G C -0.136 174.820 174.900 0.093 0.000 0.884 48 G CA -0.092 45.010 45.100 0.002 0.000 1.916 48 G HN 0.541 nan 8.290 nan 0.000 0.618 49 I N -3.045 117.561 120.570 0.060 0.000 3.174 49 I HA 0.616 4.835 4.170 0.081 0.000 0.313 49 I C -1.628 174.524 176.117 0.059 0.000 1.155 49 I CA -1.458 59.899 61.300 0.096 0.000 0.977 49 I CB 2.649 40.723 38.000 0.123 0.000 1.248 49 I HN -0.111 nan 8.210 nan 0.000 0.453 50 D N 3.812 124.248 120.400 0.060 0.000 2.412 50 D HA 0.369 5.058 4.640 0.081 0.000 0.224 50 D C -1.922 174.405 176.300 0.045 0.000 1.093 50 D CA -2.273 51.754 54.000 0.044 0.000 0.850 50 D CB 1.696 42.520 40.800 0.040 0.000 1.046 50 D HN 0.351 nan 8.370 nan 0.000 0.507 51 P HA 0.053 nan 4.420 nan 0.000 0.249 51 P C 0.692 178.012 177.300 0.034 0.000 1.241 51 P CA 0.054 63.178 63.100 0.039 0.000 0.781 51 P CB 0.448 32.169 31.700 0.036 0.000 1.088 52 R N 0.202 120.721 120.500 0.031 0.000 2.280 52 R HA 0.125 4.514 4.340 0.081 0.000 0.195 52 R C 1.107 177.423 176.300 0.026 0.000 0.935 52 R CA 0.311 56.426 56.100 0.026 0.000 1.033 52 R CB -0.161 30.153 30.300 0.023 0.000 0.964 52 R HN 0.360 nan 8.270 nan 0.000 0.489 53 R N 0.048 120.566 120.500 0.030 0.000 2.532 53 R HA 0.316 4.705 4.340 0.081 0.000 0.295 53 R C 0.575 176.893 176.300 0.031 0.000 0.968 53 R CA -0.344 55.773 56.100 0.029 0.000 0.916 53 R CB 1.339 31.656 30.300 0.029 0.000 1.124 53 R HN -0.222 nan 8.270 nan 0.000 0.463 54 S N 0.685 116.400 115.700 0.027 0.000 2.428 54 S HA -0.138 4.380 4.470 0.081 0.000 0.230 54 S C 1.073 175.691 174.600 0.030 0.000 1.014 54 S CA 1.500 59.716 58.200 0.026 0.000 0.957 54 S CB -0.124 63.089 63.200 0.020 0.000 0.784 54 S HN 0.727 nan 8.310 nan 0.000 0.499 55 D N 0.435 120.853 120.400 0.031 0.000 2.347 55 D HA -0.084 4.604 4.640 0.081 0.000 0.215 55 D C 1.052 177.379 176.300 0.044 0.000 0.976 55 D CA 0.515 54.534 54.000 0.033 0.000 0.884 55 D CB -0.489 40.327 40.800 0.027 0.000 0.915 55 D HN 0.518 nan 8.370 nan 0.000 0.526 56 Q N 0.141 119.973 119.800 0.054 0.000 2.211 56 Q HA 0.146 4.535 4.340 0.081 0.000 0.231 56 Q C -0.465 175.591 176.000 0.092 0.000 0.865 56 Q CA -0.495 55.353 55.803 0.076 0.000 0.997 56 Q CB 0.267 29.053 28.738 0.080 0.000 1.101 56 Q HN 0.107 nan 8.270 nan 0.000 0.468 57 N N 0.737 119.482 118.700 0.076 0.000 2.520 57 N HA 0.118 4.907 4.740 0.081 0.000 0.273 57 N C -0.785 174.786 175.510 0.102 0.000 1.155 57 N CA -0.001 53.095 53.050 0.077 0.000 0.967 57 N CB 1.497 40.013 38.487 0.049 0.000 1.092 57 N HN -0.091 nan 8.380 nan 0.000 0.457 58 V N 3.211 123.203 119.914 0.129 0.000 2.311 58 V HA 0.395 4.564 4.120 0.081 0.000 0.275 58 V C 0.341 176.497 176.094 0.103 0.000 1.022 58 V CA -0.549 61.860 62.300 0.182 0.000 0.830 58 V CB 0.263 32.260 31.823 0.290 0.000 1.012 58 V HN 0.539 nan 8.190 nan 0.000 0.452 59 R N 3.404 123.887 120.500 -0.029 0.000 2.569 59 R HA 0.640 5.028 4.340 0.081 0.000 0.293 59 R C -0.219 175.807 176.300 -0.455 0.000 1.186 59 R CA -0.105 55.874 56.100 -0.202 0.000 0.956 59 R CB 1.636 31.871 30.300 -0.108 0.000 1.196 59 R HN 0.856 nan 8.270 nan 0.000 0.444 60 G N 0.671 108.865 108.800 -1.010 0.000 2.749 60 G HA2 0.562 4.571 3.960 0.081 0.000 0.300 60 G HA3 0.562 4.571 3.960 0.081 0.000 0.300 60 G C -1.195 172.965 174.900 -1.234 0.000 1.352 60 G CA -0.486 43.954 45.100 -1.099 0.000 0.789 60 G HN 0.434 nan 8.290 nan 0.000 0.509 61 T N -3.085 111.126 114.554 -0.573 0.000 2.903 61 T HA 0.757 5.156 4.350 0.081 0.000 0.299 61 T C -1.412 173.408 174.700 0.200 0.000 1.093 61 T CA -0.926 61.085 62.100 -0.150 0.000 1.002 61 T CB 1.874 70.696 68.868 -0.076 0.000 1.127 61 T HN 1.504 nan 8.240 nan 0.000 0.488 62 V N 0.552 120.645 119.914 0.299 0.000 2.969 62 V HA 0.714 4.883 4.120 0.081 0.000 0.304 62 V C -0.779 175.423 176.094 0.180 0.000 1.192 62 V CA -0.575 61.896 62.300 0.285 0.000 0.962 62 V CB 2.405 34.458 31.823 0.383 0.000 1.045 62 V HN 1.191 nan 8.190 nan 0.000 0.428 63 S N 6.468 122.245 115.700 0.128 0.000 2.430 63 S HA 0.592 5.110 4.470 0.081 0.000 0.289 63 S C -0.374 174.273 174.600 0.078 0.000 1.143 63 S CA -0.512 57.739 58.200 0.085 0.000 1.067 63 S CB -0.120 63.114 63.200 0.057 0.000 0.964 63 S HN 0.594 nan 8.310 nan 0.000 0.485 64 L N 7.260 128.530 121.223 0.077 0.000 2.417 64 L HA 0.320 4.708 4.340 0.081 0.000 0.268 64 L C -0.990 175.883 176.870 0.004 0.000 1.158 64 L CA -1.693 53.188 54.840 0.069 0.000 0.819 64 L CB 0.559 42.676 42.059 0.096 0.000 1.112 64 L HN 0.522 nan 8.230 nan 0.000 0.458 65 P HA -0.115 nan 4.420 nan 0.000 0.226 65 P C -0.024 176.942 177.300 -0.556 0.000 1.153 65 P CA 1.292 64.212 63.100 -0.300 0.000 0.777 65 P CB 0.250 31.727 31.700 -0.371 0.000 0.794 66 H N -0.224 118.890 119.070 0.072 0.000 2.953 66 H HA 0.545 5.147 4.556 0.076 0.000 0.290 66 H C 0.919 176.341 175.328 0.156 0.000 1.113 66 H CA -0.028 56.062 56.048 0.070 0.000 1.454 66 H CB 1.179 30.976 29.762 0.058 0.000 1.525 66 H HN 0.160 nan 8.280 nan 0.000 0.505 160 R N 0.316 120.846 120.500 0.050 0.000 2.357 160 R HA 0.567 4.956 4.340 0.081 0.000 0.296 160 R C 0.069 176.403 176.300 0.057 0.000 1.052 160 R CA -0.229 55.907 56.100 0.059 0.000 0.988 160 R CB 1.005 31.333 30.300 0.048 0.000 1.025 160 R HN 0.605 nan 8.270 nan 0.000 0.469 161 I N -1.598 119.022 120.570 0.083 0.000 2.910 161 I HA 0.527 4.746 4.170 0.081 0.000 0.310 161 I C -0.575 175.606 176.117 0.107 0.000 1.043 161 I CA -0.980 60.365 61.300 0.075 0.000 1.053 161 I CB 2.182 40.212 38.000 0.050 0.000 1.242 161 I HN 0.443 nan 8.210 nan 0.000 0.452 162 E N 2.578 122.822 120.200 0.073 0.000 2.227 162 E HA 0.583 4.982 4.350 0.081 0.000 0.268 162 E C -1.708 174.971 176.600 0.132 0.000 0.907 162 E CA -0.662 55.748 56.400 0.017 0.000 0.786 162 E CB 2.595 32.273 29.700 -0.036 0.000 1.191 162 E HN 0.564 nan 8.360 nan 0.000 0.411 163 F N -0.219 119.754 119.950 0.039 0.000 2.574 163 F HA 0.648 5.231 4.527 0.093 0.000 0.313 163 F C -0.889 174.941 175.800 0.050 0.000 1.130 163 F CA -1.039 57.010 58.000 0.082 0.000 0.936 163 F CB 1.509 40.661 39.000 0.253 0.000 1.219 163 F HN 0.253 nan 8.300 nan 0.000 0.445 164 R N 3.760 124.362 120.500 0.171 0.000 2.522 164 R HA 0.303 4.691 4.340 0.081 0.000 0.283 164 R C -1.271 175.106 176.300 0.128 0.000 1.074 164 R CA -0.738 55.413 56.100 0.085 0.000 0.925 164 R CB 1.487 31.798 30.300 0.018 0.000 1.205 164 R HN 1.002 nan 8.270 nan 0.000 0.436 165 N N 2.339 121.107 118.700 0.113 0.000 2.479 165 N HA -0.029 4.760 4.740 0.081 0.000 0.257 165 N C -0.842 174.715 175.510 0.079 0.000 1.232 165 N CA 0.003 53.102 53.050 0.082 0.000 0.920 165 N CB 0.996 39.523 38.487 0.068 0.000 1.105 165 N HN 0.593 nan 8.380 nan 0.000 0.444 166 D N 0.363 120.815 120.400 0.086 0.000 2.423 166 D HA 0.174 4.863 4.640 0.081 0.000 0.255 166 D C 0.690 177.030 176.300 0.067 0.000 1.174 166 D CA -0.605 53.452 54.000 0.095 0.000 1.008 166 D CB 0.783 41.670 40.800 0.144 0.000 1.101 166 D HN 0.253 nan 8.370 nan 0.000 0.516 167 K N -0.688 119.746 120.400 0.058 0.000 2.442 167 K HA -0.053 4.316 4.320 0.081 0.000 0.198 167 K C 1.708 178.333 176.600 0.042 0.000 1.042 167 K CA 1.158 57.471 56.287 0.044 0.000 0.958 167 K CB -0.659 31.863 32.500 0.036 0.000 0.766 167 K HN 0.757 nan 8.250 nan 0.000 0.474 168 T N -3.382 111.203 114.554 0.051 0.000 3.081 168 T HA 0.160 4.559 4.350 0.081 0.000 0.255 168 T C 1.308 176.031 174.700 0.038 0.000 1.113 168 T CA 0.883 63.010 62.100 0.045 0.000 1.082 168 T CB 0.281 69.181 68.868 0.053 0.000 0.939 168 T HN 0.284 nan 8.240 nan 0.000 0.506 169 G N 0.529 109.351 108.800 0.036 0.000 2.184 169 G HA2 0.137 4.145 3.960 0.081 0.000 0.206 169 G HA3 0.137 4.145 3.960 0.081 0.000 0.206 169 G C 0.163 175.052 174.900 -0.018 0.000 0.995 169 G CA -0.200 44.908 45.100 0.013 0.000 0.651 169 G HN 1.085 nan 8.290 nan 0.000 0.511 170 A N -0.510 122.306 122.820 -0.006 0.000 2.281 170 A HA 0.937 5.305 4.320 0.081 0.000 0.329 170 A C -0.304 177.128 177.584 -0.253 0.000 1.122 170 A CA -0.396 51.581 52.037 -0.101 0.000 0.850 170 A CB 1.461 20.461 19.000 -0.001 0.000 1.207 170 A HN 1.204 nan 8.150 nan 0.000 0.495 171 I N -0.036 120.242 120.570 -0.487 0.000 2.686 171 I HA 0.507 4.726 4.170 0.081 0.000 0.295 171 I C -1.379 174.376 176.117 -0.604 0.000 1.114 171 I CA -0.471 60.591 61.300 -0.396 0.000 1.038 171 I CB 1.771 39.738 38.000 -0.054 0.000 1.238 171 I HN 0.787 nan 8.210 nan 0.000 0.420 172 H N 5.220 124.354 119.070 0.107 0.000 2.930 172 H HA 0.833 5.438 4.556 0.083 0.000 0.371 172 H C -1.329 173.900 175.328 -0.166 0.000 1.169 172 H CA -1.038 54.955 56.048 -0.091 0.000 1.157 172 H CB 2.014 31.720 29.762 -0.093 0.000 1.789 172 H HN 0.683 nan 8.280 nan 0.000 0.547 173 A N 2.769 125.405 122.820 -0.307 0.000 2.555 173 A HA 0.453 4.821 4.320 0.081 0.000 0.297 173 A C -3.060 174.276 177.584 -0.414 0.000 1.060 173 A CA -1.418 50.358 52.037 -0.435 0.000 0.710 173 A CB 1.845 20.287 19.000 -0.930 0.000 1.282 173 A HN 0.339 nan 8.150 nan 0.000 0.399 174 P HA 0.278 nan 4.420 nan 0.000 0.276 174 P C 0.593 177.763 177.300 -0.217 0.000 1.243 174 P CA 0.094 63.075 63.100 -0.198 0.000 0.768 174 P CB 1.174 32.802 31.700 -0.120 0.000 0.856 175 V N 0.257 120.053 119.914 -0.197 0.000 3.276 175 V HA 0.662 4.830 4.120 0.081 0.000 0.319 175 V C 0.533 176.548 176.094 -0.131 0.000 1.427 175 V CA 0.372 62.584 62.300 -0.147 0.000 1.102 175 V CB -0.266 31.486 31.823 -0.118 0.000 1.020 175 V HN 0.805 nan 8.190 nan 0.000 0.456 176 G N 0.167 108.826 108.800 -0.236 0.000 2.362 176 G HA2 0.254 4.263 3.960 0.081 0.000 0.288 176 G HA3 0.254 4.263 3.960 0.081 0.000 0.288 176 G C -1.599 172.892 174.900 -0.682 0.000 1.305 176 G CA -0.861 43.918 45.100 -0.535 0.000 0.910 176 G HN 0.175 nan 8.290 nan 0.000 0.518 177 K N -0.441 119.190 120.400 -1.282 0.000 2.185 177 K HA 0.764 5.133 4.320 0.081 0.000 0.240 177 K C 1.026 177.329 176.600 -0.496 0.000 0.983 177 K CA -0.213 55.661 56.287 -0.688 0.000 0.873 177 K CB 1.716 33.945 32.500 -0.452 0.000 1.118 177 K HN 0.924 nan 8.250 nan 0.000 0.441 178 A N 0.414 123.092 122.820 -0.236 0.000 2.238 178 A HA -0.064 4.305 4.320 0.081 0.000 0.208 178 A C 1.421 178.979 177.584 -0.044 0.000 1.177 178 A CA 1.114 53.068 52.037 -0.139 0.000 0.804 178 A CB -0.441 18.476 19.000 -0.137 0.000 0.823 178 A HN 0.635 nan 8.150 nan 0.000 0.482 179 S N -1.343 114.375 115.700 0.030 0.000 2.575 179 S HA 0.301 4.820 4.470 0.081 0.000 0.215 179 S C 0.117 174.845 174.600 0.214 0.000 0.966 179 S CA -0.482 57.780 58.200 0.103 0.000 0.911 179 S CB -0.400 62.864 63.200 0.107 0.000 0.780 179 S HN 0.142 nan 8.310 nan 0.000 0.514 180 F N 3.463 123.378 119.950 -0.058 0.000 2.450 180 F HA 0.457 5.030 4.527 0.077 0.000 0.339 180 F C -2.219 173.521 175.800 -0.100 0.000 1.146 180 F CA -2.638 55.318 58.000 -0.074 0.000 1.267 180 F CB -0.345 38.609 39.000 -0.078 0.000 1.178 180 F HN -0.011 nan 8.300 nan 0.000 0.585 181 P HA 0.094 nan 4.420 nan 0.000 0.268 181 P C -2.081 175.165 177.300 -0.089 0.000 1.204 181 P CA -0.848 62.213 63.100 -0.066 0.000 0.768 181 P CB 0.296 31.925 31.700 -0.119 0.000 0.842 182 P HA -0.254 nan 4.420 nan 0.000 0.217 182 P C 1.398 178.577 177.300 -0.203 0.000 1.151 182 P CA 1.548 64.471 63.100 -0.294 0.000 0.849 182 P CB -0.155 31.099 31.700 -0.743 0.000 0.787 183 E N 0.530 120.636 120.200 -0.156 0.000 2.150 183 E HA -0.178 4.221 4.350 0.081 0.000 0.193 183 E C 1.534 178.070 176.600 -0.107 0.000 0.985 183 E CA 1.309 57.659 56.400 -0.085 0.000 0.814 183 E CB -0.747 28.923 29.700 -0.051 0.000 0.752 183 E HN 0.283 nan 8.360 nan 0.000 0.466 184 K N 0.503 120.770 120.400 -0.221 0.000 2.155 184 K HA 0.087 4.456 4.320 0.081 0.000 0.203 184 K C 2.441 179.023 176.600 -0.029 0.000 1.052 184 K CA 0.713 56.745 56.287 -0.425 0.000 0.948 184 K CB -0.021 32.088 32.500 -0.652 0.000 0.728 184 K HN 0.111 nan 8.250 nan 0.000 0.448 185 L N 0.428 121.667 121.223 0.028 0.000 2.072 185 L HA -0.113 4.276 4.340 0.081 0.000 0.205 185 L C 2.527 179.425 176.870 0.048 0.000 1.079 185 L CA 0.962 55.836 54.840 0.057 0.000 0.752 185 L CB -0.457 41.603 42.059 0.002 0.000 0.906 185 L HN 0.167 nan 8.230 nan 0.000 0.436 186 A N -0.478 122.359 122.820 0.027 0.000 1.968 186 A HA -0.185 4.184 4.320 0.081 0.000 0.217 186 A C 1.848 179.481 177.584 0.081 0.000 1.169 186 A CA 1.591 53.658 52.037 0.049 0.000 0.638 186 A CB -0.352 18.675 19.000 0.046 0.000 0.812 186 A HN 0.314 nan 8.150 nan 0.000 0.446 187 D N 0.079 120.545 120.400 0.110 0.000 2.183 187 D HA -0.088 4.600 4.640 0.081 0.000 0.203 187 D C 1.437 177.840 176.300 0.171 0.000 0.969 187 D CA 0.919 55.015 54.000 0.160 0.000 0.842 187 D CB -0.244 40.717 40.800 0.268 0.000 0.957 187 D HN 0.343 nan 8.370 nan 0.000 0.484 188 N N 0.333 119.146 118.700 0.188 0.000 2.250 188 N HA 0.011 4.800 4.740 0.081 0.000 0.181 188 N C 2.011 177.603 175.510 0.136 0.000 1.017 188 N CA 0.277 53.426 53.050 0.165 0.000 0.866 188 N CB -0.107 38.480 38.487 0.167 0.000 0.985 188 N HN 0.238 nan 8.380 nan 0.000 0.429 189 I N 0.912 121.549 120.570 0.112 0.000 2.226 189 I HA -0.222 3.997 4.170 0.081 0.000 0.245 189 I C 2.233 178.419 176.117 0.115 0.000 1.100 189 I CA 1.031 62.402 61.300 0.118 0.000 1.374 189 I CB -0.106 37.941 38.000 0.079 0.000 1.057 189 I HN 0.078 nan 8.210 nan 0.000 0.413 190 R N 0.636 121.188 120.500 0.087 0.000 2.096 190 R HA -0.106 4.283 4.340 0.081 0.000 0.235 190 R C 2.412 178.748 176.300 0.060 0.000 1.127 190 R CA 1.413 57.549 56.100 0.061 0.000 0.968 190 R CB -0.402 29.934 30.300 0.060 0.000 0.861 190 R HN 0.365 nan 8.270 nan 0.000 0.440 191 A N 0.543 123.419 122.820 0.093 0.000 1.969 191 A HA -0.160 4.209 4.320 0.081 0.000 0.218 191 A C 1.855 179.505 177.584 0.111 0.000 1.169 191 A CA 0.857 52.950 52.037 0.093 0.000 0.635 191 A CB -0.451 18.611 19.000 0.105 0.000 0.810 191 A HN 0.346 nan 8.150 nan 0.000 0.445 192 F N 0.553 120.480 119.950 -0.039 0.000 2.163 192 F HA -0.025 4.552 4.527 0.084 0.000 0.297 192 F C 1.841 177.553 175.800 -0.147 0.000 1.094 192 F CA 1.026 58.956 58.000 -0.117 0.000 1.290 192 F CB -0.295 38.634 39.000 -0.117 0.000 1.017 192 F HN 0.161 nan 8.300 nan 0.000 0.483 193 I N 0.325 120.750 120.570 -0.242 0.000 2.179 193 I HA -0.311 3.907 4.170 0.081 0.000 0.242 193 I C 2.454 178.445 176.117 -0.209 0.000 1.088 193 I CA 1.060 62.179 61.300 -0.301 0.000 1.357 193 I CB -0.418 37.489 38.000 -0.155 0.000 1.051 193 I HN 0.035 nan 8.210 nan 0.000 0.409 194 R N 0.842 121.281 120.500 -0.102 0.000 2.096 194 R HA -0.080 4.309 4.340 0.081 0.000 0.235 194 R C 2.288 178.557 176.300 -0.052 0.000 1.127 194 R CA 1.471 57.542 56.100 -0.047 0.000 0.968 194 R CB -0.935 29.362 30.300 -0.006 0.000 0.861 194 R HN 0.388 nan 8.270 nan 0.000 0.440 195 A N 1.321 124.095 122.820 -0.076 0.000 1.930 195 A HA -0.065 4.303 4.320 0.081 0.000 0.217 195 A C 2.386 179.997 177.584 0.045 0.000 1.175 195 A CA 0.924 52.974 52.037 0.022 0.000 0.627 195 A CB -0.466 18.542 19.000 0.012 0.000 0.815 195 A HN 0.160 nan 8.150 nan 0.000 0.443 196 L N -0.719 120.330 121.223 -0.290 0.000 2.056 196 L HA -0.178 4.211 4.340 0.081 0.000 0.207 196 L C 2.445 179.421 176.870 0.178 0.000 1.078 196 L CA 1.568 56.335 54.840 -0.121 0.000 0.749 196 L CB -0.590 41.261 42.059 -0.347 0.000 0.901 196 L HN 0.454 nan 8.230 nan 0.000 0.433 197 E N 0.006 120.239 120.200 0.055 0.000 2.347 197 E HA -0.116 4.283 4.350 0.081 0.000 0.196 197 E C 2.015 178.533 176.600 -0.138 0.000 1.008 197 E CA 0.749 57.126 56.400 -0.039 0.000 0.852 197 E CB 0.003 29.710 29.700 0.012 0.000 0.783 197 E HN 0.471 nan 8.360 nan 0.000 0.505 198 A N 0.316 123.069 122.820 -0.111 0.000 2.178 198 A HA -0.037 4.332 4.320 0.081 0.000 0.211 198 A C 0.737 178.080 177.584 -0.403 0.000 1.157 198 A CA 0.565 52.452 52.037 -0.250 0.000 0.780 198 A CB -0.199 18.632 19.000 -0.282 0.000 0.828 198 A HN 0.183 nan 8.150 nan 0.000 0.476 199 H N -0.775 118.286 119.070 -0.015 0.000 2.467 199 H HA 0.248 4.852 4.556 0.080 0.000 0.275 199 H C 0.072 175.351 175.328 -0.080 0.000 1.131 199 H CA -0.321 55.740 56.048 0.021 0.000 0.989 199 H CB 0.155 30.023 29.762 0.176 0.000 1.696 199 H HN 0.285 nan 8.280 nan 0.000 0.574 200 K N 2.970 123.207 120.400 -0.272 0.000 2.383 200 K HA 0.122 4.491 4.320 0.081 0.000 0.286 200 K C -2.455 174.002 176.600 -0.238 0.000 1.051 200 K CA -1.625 54.293 56.287 -0.614 0.000 0.974 200 K CB 0.532 32.470 32.500 -0.936 0.000 0.968 200 K HN 0.107 nan 8.250 nan 0.000 0.475 201 P HA 0.195 nan 4.420 nan 0.000 0.279 201 P C -1.208 176.078 177.300 -0.023 0.000 1.252 201 P CA -0.551 62.542 63.100 -0.012 0.000 0.811 201 P CB 0.766 32.503 31.700 0.061 0.000 1.035 202 E N -0.012 120.182 120.200 -0.010 0.000 2.338 202 E HA 0.433 4.832 4.350 0.081 0.000 0.272 202 E C 1.254 177.861 176.600 0.012 0.000 1.029 202 E CA 1.132 57.528 56.400 -0.007 0.000 0.872 202 E CB -0.117 29.579 29.700 -0.006 0.000 1.015 202 E HN 0.749 nan 8.360 nan 0.000 0.417 203 G N 1.779 110.587 108.800 0.014 0.000 2.213 203 G HA2 -0.224 3.785 3.960 0.081 0.000 0.226 203 G HA3 -0.224 3.785 3.960 0.081 0.000 0.226 203 G C 0.385 175.309 174.900 0.039 0.000 0.992 203 G CA -0.205 44.910 45.100 0.025 0.000 0.632 203 G HN 0.800 nan 8.290 nan 0.000 0.511 204 A N 0.610 123.460 122.820 0.050 0.000 2.401 204 A HA 0.646 5.015 4.320 0.081 0.000 0.259 204 A C 0.393 178.022 177.584 0.074 0.000 1.103 204 A CA 0.439 52.528 52.037 0.086 0.000 0.789 204 A CB 0.363 19.447 19.000 0.139 0.000 1.035 204 A HN 0.388 nan 8.150 nan 0.000 0.491 205 K N 1.616 122.063 120.400 0.079 0.000 2.221 205 K HA 0.609 4.978 4.320 0.081 0.000 0.258 205 K C 0.699 177.343 176.600 0.074 0.000 0.944 205 K CA 0.265 56.590 56.287 0.063 0.000 0.823 205 K CB 1.741 34.269 32.500 0.046 0.000 1.113 205 K HN 1.428 nan 8.250 nan 0.000 0.431 206 G N 1.355 110.193 108.800 0.063 0.000 2.562 206 G HA2 -0.271 3.738 3.960 0.081 0.000 0.250 206 G HA3 -0.271 3.738 3.960 0.081 0.000 0.250 206 G C -0.486 174.470 174.900 0.092 0.000 1.269 206 G CA -0.638 44.500 45.100 0.064 0.000 0.919 206 G HN 0.517 nan 8.290 nan 0.000 0.574 207 T N 1.263 115.870 114.554 0.087 0.000 2.853 207 T HA 0.335 4.734 4.350 0.081 0.000 0.298 207 T C 1.033 175.826 174.700 0.154 0.000 0.978 207 T CA 0.796 62.963 62.100 0.112 0.000 1.152 207 T CB 0.901 69.815 68.868 0.077 0.000 0.914 207 T HN 0.654 nan 8.240 nan 0.000 0.539 208 F N 3.554 123.519 119.950 0.025 0.000 2.098 208 F HA 0.227 4.796 4.527 0.070 0.000 0.294 208 F C 0.899 176.699 175.800 -0.000 0.000 1.107 208 F CA 0.934 58.941 58.000 0.013 0.000 1.234 208 F CB -0.005 39.001 39.000 0.009 0.000 1.002 208 F HN 0.397 nan 8.300 nan 0.000 0.472 209 L N 2.283 123.474 121.223 -0.054 0.000 2.328 209 L HA 0.275 4.663 4.340 0.081 0.000 0.280 209 L C 1.239 178.062 176.870 -0.079 0.000 1.111 209 L CA -0.201 54.533 54.840 -0.176 0.000 0.909 209 L CB 0.613 42.591 42.059 -0.134 0.000 1.277 209 L HN 0.127 nan 8.230 nan 0.000 0.433 210 R N 0.998 121.448 120.500 -0.084 0.000 2.092 210 R HA -0.030 4.359 4.340 0.081 0.000 0.231 210 R C 0.539 176.833 176.300 -0.009 0.000 1.119 210 R CA 0.969 57.054 56.100 -0.024 0.000 0.970 210 R CB 0.062 30.353 30.300 -0.016 0.000 0.864 210 R HN 0.663 nan 8.270 nan 0.000 0.440 211 S N -0.808 114.887 115.700 -0.008 0.000 2.543 211 S HA 0.496 5.015 4.470 0.081 0.000 0.271 211 S C -0.848 173.760 174.600 0.014 0.000 1.148 211 S CA -1.016 57.190 58.200 0.010 0.000 0.914 211 S CB 2.413 65.707 63.200 0.158 0.000 1.096 211 S HN -0.130 nan 8.310 nan 0.000 0.471 212 V N 3.228 123.085 119.914 -0.095 0.000 2.638 212 V HA 0.616 4.784 4.120 0.081 0.000 0.306 212 V C -1.605 174.415 176.094 -0.124 0.000 1.052 212 V CA -0.530 61.754 62.300 -0.027 0.000 0.885 212 V CB 1.277 33.058 31.823 -0.070 0.000 0.999 212 V HN 0.954 nan 8.190 nan 0.000 0.424 213 Y N 2.181 122.533 120.300 0.087 0.000 2.499 213 Y HA 0.739 5.341 4.550 0.087 0.000 0.347 213 Y C -0.185 175.787 175.900 0.120 0.000 0.987 213 Y CA -0.950 57.205 58.100 0.090 0.000 1.044 213 Y CB 2.448 40.959 38.460 0.085 0.000 1.245 213 Y HN 0.364 nan 8.280 nan 0.000 0.461 214 V N 2.001 122.046 119.914 0.218 0.000 2.448 214 V HA 0.695 4.864 4.120 0.081 0.000 0.295 214 V C -0.308 175.857 176.094 0.118 0.000 1.025 214 V CA -0.378 62.004 62.300 0.137 0.000 0.859 214 V CB 1.790 33.639 31.823 0.043 0.000 0.988 214 V HN 0.884 nan 8.190 nan 0.000 0.431 215 T N 2.660 117.288 114.554 0.123 0.000 2.816 215 T HA 0.682 5.081 4.350 0.081 0.000 0.299 215 T C -0.274 174.449 174.700 0.037 0.000 1.230 215 T CA 0.186 62.329 62.100 0.071 0.000 1.007 215 T CB 2.102 71.019 68.868 0.083 0.000 1.289 215 T HN 0.894 nan 8.240 nan 0.000 0.508 216 T N -0.636 113.920 114.554 0.005 0.000 2.922 216 T HA 0.432 4.830 4.350 0.081 0.000 0.281 216 T C 1.396 176.098 174.700 0.002 0.000 1.005 216 T CA -0.107 61.978 62.100 -0.026 0.000 0.982 216 T CB 0.526 69.351 68.868 -0.072 0.000 1.158 216 T HN 0.507 nan 8.240 nan 0.000 0.566 217 T N 1.191 115.733 114.554 -0.019 0.000 2.652 217 T HA -0.036 4.363 4.350 0.081 0.000 0.267 217 T C 1.257 175.990 174.700 0.054 0.000 1.039 217 T CA 1.302 63.423 62.100 0.035 0.000 1.153 217 T CB -0.256 68.663 68.868 0.085 0.000 0.863 217 T HN 0.467 nan 8.240 nan 0.000 0.428 218 M N 0.827 120.440 119.600 0.022 0.000 2.589 218 M HA 0.383 4.911 4.480 0.081 0.000 0.344 218 M C 0.749 177.113 176.300 0.107 0.000 1.168 218 M CA -0.206 55.134 55.300 0.066 0.000 0.956 218 M CB 0.156 32.795 32.600 0.065 0.000 1.370 218 M HN 0.161 nan 8.290 nan 0.000 0.518 219 G N 1.075 109.925 108.800 0.083 0.000 3.013 219 G HA2 0.786 4.795 3.960 0.081 0.000 0.278 219 G HA3 0.786 4.795 3.960 0.081 0.000 0.278 219 G C -2.897 172.078 174.900 0.125 0.000 1.353 219 G CA -0.971 44.183 45.100 0.089 0.000 1.043 219 G HN 0.029 nan 8.290 nan 0.000 0.523 220 P HA 0.302 nan 4.420 nan 0.000 0.277 220 P C -0.181 177.104 177.300 -0.025 0.000 1.271 220 P CA -0.228 62.852 63.100 -0.032 0.000 0.795 220 P CB 1.482 33.027 31.700 -0.258 0.000 1.101 221 S N -0.926 114.771 115.700 -0.004 0.000 2.638 221 S HA 0.685 5.204 4.470 0.081 0.000 0.298 221 S C -0.160 174.477 174.600 0.062 0.000 1.111 221 S CA -0.737 57.490 58.200 0.046 0.000 1.027 221 S CB 1.065 64.304 63.200 0.065 0.000 1.064 221 S HN 0.419 nan 8.310 nan 0.000 0.525 222 V N -0.654 119.298 119.914 0.063 0.000 2.588 222 V HA 0.647 4.815 4.120 0.081 0.000 0.304 222 V C -0.202 175.905 176.094 0.023 0.000 1.042 222 V CA -1.127 61.144 62.300 -0.047 0.000 0.877 222 V CB 1.256 32.795 31.823 -0.473 0.000 0.996 222 V HN 1.074 nan 8.190 nan 0.000 0.425 223 R N 3.890 124.371 120.500 -0.032 0.000 2.389 223 R HA 0.679 5.067 4.340 0.081 0.000 0.295 223 R C -0.270 175.959 176.300 -0.117 0.000 1.075 223 R CA -0.293 55.568 56.100 -0.399 0.000 1.005 223 R CB 0.784 30.789 30.300 -0.492 0.000 0.987 223 R HN 0.968 nan 8.270 nan 0.000 0.452 224 I N 0.377 120.850 120.570 -0.162 0.000 2.910 224 I HA 0.474 4.693 4.170 0.081 0.000 0.310 224 I C -0.764 175.311 176.117 -0.071 0.000 1.043 224 I CA -1.263 60.013 61.300 -0.041 0.000 1.053 224 I CB 1.940 39.933 38.000 -0.012 0.000 1.242 224 I HN 0.437 nan 8.210 nan 0.000 0.452 225 N N 4.213 122.897 118.700 -0.027 0.000 2.420 225 N HA 0.378 5.167 4.740 0.081 0.000 0.249 225 N C -1.847 173.621 175.510 -0.069 0.000 1.033 225 N CA -2.694 50.334 53.050 -0.036 0.000 0.944 225 N CB 1.200 39.691 38.487 0.007 0.000 1.113 225 N HN 0.428 nan 8.380 nan 0.000 0.502 226 P HA -0.064 nan 4.420 nan 0.000 0.223 226 P C -0.380 176.731 177.300 -0.315 0.000 1.151 226 P CA 1.188 64.124 63.100 -0.274 0.000 0.787 226 P CB 0.049 31.501 31.700 -0.414 0.000 0.788 227 H N -0.345 118.726 119.070 0.001 0.000 2.579 227 H HA 0.312 4.875 4.556 0.012 0.000 0.289 227 H C 0.677 176.009 175.328 0.008 0.000 1.270 227 H CA -0.409 55.641 56.048 0.004 0.000 1.060 227 H CB -0.133 29.630 29.762 0.002 0.000 1.554 227 H HN 0.166 nan 8.280 nan 0.000 0.515 228 S N 0.000 115.744 115.700 0.073 0.000 2.498 228 S HA 0.000 4.519 4.470 0.081 0.000 0.327 228 S CA 0.000 58.236 58.200 0.059 0.000 1.107 228 S CB 0.000 63.227 63.200 0.046 0.000 0.593 228 S HN 0.000 nan 8.310 nan 0.000 0.517