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 3bxy_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHGSQQLQN IIETAFERRA EITPANADTV TREAVNQVIA LLDSGALRVA DATA SEQUENCE EKIDGQWVTH QWLKKAVLLS FRINDNQVIE GAESRYFDKV PMKFADYDEA DATA SEQUENCE RFQKEGFRVV PPAAVRQGAF IARNTVLMPS YVNIGAYVDE GTMVDTWATV DATA SEQUENCE GSCAQIGKNV HLSGGVGIGG VLEPLQANPT IIEDNCFIGA RSEVVEGVIV DATA SEQUENCE EEGSVISMGV YIGQSTRIYD RETGDIHYGR VPAGSVVVSG NLPSKDGKYS DATA SEQUENCE LYCAVIVKKV DAKTRXXXGI NELLRTID 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.159 175.328 -0.282 0.000 0.993 -3 H CA 0.000 55.883 56.048 -0.275 0.000 1.023 -3 H CB 0.000 29.527 29.762 -0.392 0.000 1.292 -2 H N 0.149 118.875 119.070 -0.575 0.000 2.381 -2 H HA 0.278 4.834 4.556 0.001 0.000 0.252 -2 H C -0.120 174.926 175.328 -0.470 0.000 0.920 -2 H CA -0.051 55.647 56.048 -0.584 0.000 1.100 -2 H CB 0.907 30.122 29.762 -0.911 0.000 1.435 -2 H HN 0.264 nan 8.280 nan 0.000 0.454 -1 H N 0.255 119.321 119.070 -0.006 0.000 2.489 -1 H HA 0.383 4.939 4.556 0.001 0.000 0.343 -1 H C 0.203 175.517 175.328 -0.023 0.000 1.086 -1 H CA -0.433 55.606 56.048 -0.015 0.000 1.198 -1 H CB 1.609 31.359 29.762 -0.020 0.000 1.490 -1 H HN 0.369 nan 8.280 nan 0.000 0.504 0 G N 0.375 109.229 108.800 0.089 0.000 2.525 0 G HA2 0.096 4.057 3.960 0.001 0.000 0.287 0 G HA3 0.096 4.057 3.960 0.001 0.000 0.287 0 G C 0.990 175.904 174.900 0.024 0.000 1.350 0 G CA -0.308 44.816 45.100 0.040 0.000 1.039 0 G HN 0.535 nan 8.290 nan 0.000 0.513 1 S N -1.397 114.305 115.700 0.003 0.000 2.368 1 S HA -0.158 4.313 4.470 0.001 0.000 0.225 1 S C 2.300 176.785 174.600 -0.191 0.000 1.030 1 S CA 1.939 60.132 58.200 -0.012 0.000 0.999 1 S CB -0.274 62.943 63.200 0.029 0.000 0.844 1 S HN 0.572 nan 8.310 nan 0.000 0.459 2 Q N 1.035 120.731 119.800 -0.175 0.000 2.079 2 Q HA -0.032 4.309 4.340 0.001 0.000 0.200 2 Q C 2.040 177.885 176.000 -0.257 0.000 0.974 2 Q CA 1.736 57.390 55.803 -0.249 0.000 0.840 2 Q CB -0.403 28.241 28.738 -0.158 0.000 0.898 2 Q HN 0.566 nan 8.270 nan 0.000 0.430 3 Q N -0.340 119.366 119.800 -0.157 0.000 2.061 3 Q HA -0.122 4.219 4.340 0.001 0.000 0.204 3 Q C 2.099 177.972 176.000 -0.212 0.000 0.984 3 Q CA 1.763 57.482 55.803 -0.140 0.000 0.846 3 Q CB -0.201 28.519 28.738 -0.030 0.000 0.902 3 Q HN 0.375 nan 8.270 nan 0.000 0.421 4 L N 0.292 121.407 121.223 -0.180 0.000 2.012 4 L HA -0.290 4.051 4.340 0.001 0.000 0.210 4 L C 2.698 179.379 176.870 -0.316 0.000 1.073 4 L CA 1.612 56.361 54.840 -0.152 0.000 0.748 4 L CB -0.542 41.558 42.059 0.068 0.000 0.891 4 L HN 0.381 nan 8.230 nan 0.000 0.431 5 Q N 0.170 119.496 119.800 -0.789 0.000 2.030 5 Q HA -0.243 4.097 4.340 0.001 0.000 0.204 5 Q C 2.073 177.781 176.000 -0.488 0.000 0.986 5 Q CA 1.884 56.976 55.803 -1.184 0.000 0.843 5 Q CB 0.005 27.795 28.738 -1.579 0.000 0.904 5 Q HN 0.498 nan 8.270 nan 0.000 0.420 6 N N 0.306 118.792 118.700 -0.356 0.000 2.120 6 N HA -0.145 4.595 4.740 0.001 0.000 0.188 6 N C 1.938 177.366 175.510 -0.135 0.000 1.024 6 N CA 1.423 54.351 53.050 -0.204 0.000 0.852 6 N CB -0.239 38.147 38.487 -0.168 0.000 1.003 6 N HN 0.340 nan 8.380 nan 0.000 0.424 7 I N 1.184 121.660 120.570 -0.156 0.000 2.179 7 I HA -0.242 3.928 4.170 0.001 0.000 0.242 7 I C 2.043 178.137 176.117 -0.038 0.000 1.088 7 I CA 0.756 61.984 61.300 -0.119 0.000 1.357 7 I CB -0.169 37.705 38.000 -0.210 0.000 1.051 7 I HN 0.046 nan 8.210 nan 0.000 0.409 8 I N 0.794 121.363 120.570 -0.001 0.000 2.142 8 I HA -0.263 3.908 4.170 0.001 0.000 0.240 8 I C 2.515 178.705 176.117 0.122 0.000 1.078 8 I CA 1.750 63.112 61.300 0.102 0.000 1.343 8 I CB -1.327 36.817 38.000 0.241 0.000 1.046 8 I HN 0.331 nan 8.210 nan 0.000 0.405 9 E N 0.256 120.496 120.200 0.067 0.000 2.058 9 E HA -0.194 4.156 4.350 0.001 0.000 0.194 9 E C 2.121 178.787 176.600 0.110 0.000 0.997 9 E CA 2.021 58.472 56.400 0.086 0.000 0.801 9 E CB -0.157 29.547 29.700 0.007 0.000 0.746 9 E HN 0.453 nan 8.360 nan 0.000 0.450 10 T N 0.860 115.443 114.554 0.048 0.000 2.708 10 T HA -0.179 4.171 4.350 0.001 0.000 0.266 10 T C 1.998 176.732 174.700 0.057 0.000 1.037 10 T CA 1.328 63.450 62.100 0.037 0.000 1.146 10 T CB -0.269 68.597 68.868 -0.003 0.000 0.865 10 T HN 0.264 nan 8.240 nan 0.000 0.435 11 A N 0.793 123.653 122.820 0.067 0.000 1.933 11 A HA -0.028 4.293 4.320 0.001 0.000 0.218 11 A C 2.018 179.660 177.584 0.097 0.000 1.175 11 A CA 1.289 53.366 52.037 0.068 0.000 0.628 11 A CB -0.990 18.051 19.000 0.068 0.000 0.814 11 A HN 0.478 nan 8.150 nan 0.000 0.444 12 F N 0.914 120.871 119.950 0.012 0.000 2.171 12 F HA -0.144 4.384 4.527 0.001 0.000 0.300 12 F C 2.218 178.028 175.800 0.015 0.000 1.090 12 F CA 1.901 59.912 58.000 0.018 0.000 1.293 12 F CB 0.030 39.048 39.000 0.030 0.000 1.013 12 F HN 0.206 nan 8.300 nan 0.000 0.486 13 E N 0.564 120.826 120.200 0.103 0.000 2.153 13 E HA -0.213 4.137 4.350 0.001 0.000 0.194 13 E C 1.698 178.260 176.600 -0.063 0.000 0.988 13 E CA 1.348 57.761 56.400 0.021 0.000 0.811 13 E CB -0.409 29.325 29.700 0.056 0.000 0.746 13 E HN 0.602 nan 8.360 nan 0.000 0.466 14 R N 0.764 121.228 120.500 -0.060 0.000 2.586 14 R HA 0.233 4.574 4.340 0.001 0.000 0.336 14 R C 1.585 177.830 176.300 -0.091 0.000 1.060 14 R CA -0.159 55.903 56.100 -0.063 0.000 1.079 14 R CB -0.141 30.142 30.300 -0.027 0.000 1.317 14 R HN -0.022 nan 8.270 nan 0.000 0.568 15 R N 0.126 120.522 120.500 -0.173 0.000 2.159 15 R HA -0.032 4.309 4.340 0.001 0.000 0.237 15 R C 1.629 177.853 176.300 -0.127 0.000 1.131 15 R CA 1.455 57.445 56.100 -0.183 0.000 0.982 15 R CB -0.369 29.704 30.300 -0.379 0.000 0.868 15 R HN 0.237 nan 8.270 nan 0.000 0.453 16 A N 2.415 125.161 122.820 -0.122 0.000 1.972 16 A HA -0.205 4.116 4.320 0.001 0.000 0.219 16 A C 1.933 179.490 177.584 -0.046 0.000 1.169 16 A CA 1.548 53.538 52.037 -0.078 0.000 0.635 16 A CB -0.390 18.569 19.000 -0.068 0.000 0.810 16 A HN 0.734 nan 8.150 nan 0.000 0.446 17 E N -0.654 119.521 120.200 -0.042 0.000 2.474 17 E HA 0.215 4.566 4.350 0.001 0.000 0.195 17 E C -0.117 176.474 176.600 -0.015 0.000 1.039 17 E CA -0.335 56.051 56.400 -0.023 0.000 0.881 17 E CB -0.121 29.568 29.700 -0.019 0.000 0.970 17 E HN 0.582 nan 8.360 nan 0.000 0.486 18 I N 2.719 123.278 120.570 -0.018 0.000 2.342 18 I HA 0.172 4.342 4.170 0.001 0.000 0.291 18 I C 0.238 176.358 176.117 0.005 0.000 1.010 18 I CA -0.443 60.855 61.300 -0.004 0.000 1.308 18 I CB 1.537 39.535 38.000 -0.003 0.000 1.400 18 I HN 0.064 nan 8.210 nan 0.000 0.488 19 T N 2.264 116.827 114.554 0.014 0.000 2.916 19 T HA 0.439 4.789 4.350 0.001 0.000 0.292 19 T C -2.324 172.392 174.700 0.026 0.000 1.064 19 T CA -2.005 60.107 62.100 0.020 0.000 1.011 19 T CB 2.056 70.934 68.868 0.018 0.000 1.152 19 T HN 0.171 nan 8.240 nan 0.000 0.510 20 P HA 0.026 nan 4.420 nan 0.000 0.219 20 P C 1.449 178.766 177.300 0.030 0.000 1.146 20 P CA 1.259 64.378 63.100 0.032 0.000 0.808 20 P CB -0.182 31.537 31.700 0.030 0.000 0.779 21 A N 0.646 123.483 122.820 0.027 0.000 1.930 21 A HA -0.144 4.177 4.320 0.001 0.000 0.215 21 A C 1.887 179.486 177.584 0.024 0.000 1.176 21 A CA 1.793 53.845 52.037 0.026 0.000 0.632 21 A CB -1.151 17.863 19.000 0.024 0.000 0.819 21 A HN 0.306 nan 8.150 nan 0.000 0.445 22 N N -0.227 118.486 118.700 0.022 0.000 2.205 22 N HA 0.312 5.053 4.740 0.001 0.000 0.201 22 N C 0.355 175.878 175.510 0.021 0.000 1.128 22 N CA 0.501 53.563 53.050 0.020 0.000 0.867 22 N CB -0.422 38.074 38.487 0.015 0.000 0.996 22 N HN 0.302 nan 8.380 nan 0.000 0.503 23 A N 1.488 124.323 122.820 0.025 0.000 2.546 23 A HA 0.137 4.457 4.320 0.001 0.000 0.243 23 A C 0.441 178.044 177.584 0.032 0.000 1.063 23 A CA -0.237 51.816 52.037 0.028 0.000 0.757 23 A CB -0.174 18.846 19.000 0.033 0.000 0.991 23 A HN 0.569 nan 8.150 nan 0.000 0.503 24 D N 2.149 122.567 120.400 0.031 0.000 2.358 24 D HA 0.064 4.705 4.640 0.001 0.000 0.244 24 D C 0.622 176.951 176.300 0.048 0.000 1.163 24 D CA 0.178 54.199 54.000 0.035 0.000 0.945 24 D CB 0.630 41.447 40.800 0.028 0.000 1.152 24 D HN 0.355 nan 8.370 nan 0.000 0.451 25 T N 1.044 115.633 114.554 0.058 0.000 2.759 25 T HA -0.110 4.240 4.350 0.001 0.000 0.269 25 T C 1.917 176.681 174.700 0.107 0.000 1.042 25 T CA 1.020 63.168 62.100 0.081 0.000 1.140 25 T CB -0.129 68.791 68.868 0.087 0.000 0.864 25 T HN 0.345 nan 8.240 nan 0.000 0.455 26 V N 1.349 121.321 119.914 0.096 0.000 2.307 26 V HA -0.163 3.958 4.120 0.001 0.000 0.245 26 V C 2.772 178.905 176.094 0.065 0.000 1.045 26 V CA 1.957 64.323 62.300 0.111 0.000 1.024 26 V CB -1.183 30.677 31.823 0.062 0.000 0.651 26 V HN 0.497 nan 8.190 nan 0.000 0.449 27 T N -0.133 114.443 114.554 0.037 0.000 2.684 27 T HA -0.262 4.089 4.350 0.001 0.000 0.267 27 T C 2.034 176.762 174.700 0.048 0.000 1.036 27 T CA 2.021 64.137 62.100 0.027 0.000 1.148 27 T CB -0.279 68.606 68.868 0.029 0.000 0.863 27 T HN 0.420 nan 8.240 nan 0.000 0.436 28 R N 0.866 121.402 120.500 0.061 0.000 2.073 28 R HA -0.140 4.201 4.340 0.001 0.000 0.234 28 R C 2.422 178.772 176.300 0.082 0.000 1.134 28 R CA 1.795 57.935 56.100 0.066 0.000 0.952 28 R CB -0.223 30.116 30.300 0.066 0.000 0.850 28 R HN 0.260 nan 8.270 nan 0.000 0.433 29 E N 0.202 120.470 120.200 0.114 0.000 2.058 29 E HA -0.172 4.179 4.350 0.001 0.000 0.194 29 E C 1.730 178.417 176.600 0.145 0.000 0.997 29 E CA 1.851 58.338 56.400 0.146 0.000 0.801 29 E CB -0.233 29.599 29.700 0.219 0.000 0.746 29 E HN 0.486 nan 8.360 nan 0.000 0.450 30 A N -0.205 122.690 122.820 0.125 0.000 1.902 30 A HA -0.141 4.179 4.320 0.001 0.000 0.217 30 A C 2.496 180.127 177.584 0.078 0.000 1.181 30 A CA 1.594 53.676 52.037 0.076 0.000 0.623 30 A CB -0.766 18.186 19.000 -0.081 0.000 0.818 30 A HN 0.195 nan 8.150 nan 0.000 0.443 31 V N 1.036 120.986 119.914 0.061 0.000 2.295 31 V HA -0.280 3.841 4.120 0.001 0.000 0.246 31 V C 2.340 178.457 176.094 0.038 0.000 1.049 31 V CA 2.212 64.540 62.300 0.046 0.000 1.024 31 V CB -1.027 30.817 31.823 0.035 0.000 0.648 31 V HN 0.552 nan 8.190 nan 0.000 0.447 32 N N 0.128 118.858 118.700 0.050 0.000 2.104 32 N HA -0.227 4.513 4.740 0.001 0.000 0.190 32 N C 1.889 177.424 175.510 0.043 0.000 1.024 32 N CA 1.783 54.860 53.050 0.045 0.000 0.853 32 N CB -0.459 38.062 38.487 0.056 0.000 1.008 32 N HN 0.575 nan 8.380 nan 0.000 0.424 33 Q N 0.939 120.775 119.800 0.060 0.000 2.079 33 Q HA 0.004 4.344 4.340 0.001 0.000 0.200 33 Q C 1.843 177.872 176.000 0.049 0.000 0.974 33 Q CA 1.064 56.901 55.803 0.056 0.000 0.840 33 Q CB -0.302 28.481 28.738 0.076 0.000 0.898 33 Q HN 0.143 nan 8.270 nan 0.000 0.430 34 V N 0.621 120.569 119.914 0.057 0.000 2.295 34 V HA -0.258 3.863 4.120 0.001 0.000 0.246 34 V C 2.232 178.306 176.094 -0.032 0.000 1.049 34 V CA 1.580 63.892 62.300 0.020 0.000 1.024 34 V CB -0.681 31.153 31.823 0.019 0.000 0.648 34 V HN 0.394 nan 8.190 nan 0.000 0.447 35 I N 0.877 121.431 120.570 -0.027 0.000 2.194 35 I HA -0.276 3.894 4.170 0.001 0.000 0.246 35 I C 2.721 178.830 176.117 -0.013 0.000 1.093 35 I CA 2.103 63.384 61.300 -0.032 0.000 1.355 35 I CB -1.819 36.169 38.000 -0.021 0.000 1.046 35 I HN 0.327 nan 8.210 nan 0.000 0.413 36 A N 0.721 123.543 122.820 0.004 0.000 1.908 36 A HA -0.160 4.160 4.320 0.001 0.000 0.218 36 A C 2.426 180.016 177.584 0.009 0.000 1.181 36 A CA 1.397 53.442 52.037 0.013 0.000 0.627 36 A CB -0.808 18.204 19.000 0.020 0.000 0.818 36 A HN 0.433 nan 8.150 nan 0.000 0.445 37 L N -0.871 120.351 121.223 -0.001 0.000 2.109 37 L HA -0.098 4.243 4.340 0.001 0.000 0.207 37 L C 2.496 179.348 176.870 -0.030 0.000 1.086 37 L CA 0.651 55.483 54.840 -0.013 0.000 0.760 37 L CB -0.437 41.618 42.059 -0.005 0.000 0.910 37 L HN 0.361 nan 8.230 nan 0.000 0.437 38 L N -0.353 120.850 121.223 -0.033 0.000 2.056 38 L HA -0.240 4.101 4.340 0.001 0.000 0.207 38 L C 2.148 179.038 176.870 0.032 0.000 1.078 38 L CA 1.441 56.271 54.840 -0.016 0.000 0.749 38 L CB -0.478 41.554 42.059 -0.045 0.000 0.901 38 L HN 0.264 nan 8.230 nan 0.000 0.433 39 D N -0.313 120.104 120.400 0.028 0.000 2.149 39 D HA -0.190 4.451 4.640 0.001 0.000 0.198 39 D C 2.146 178.544 176.300 0.164 0.000 0.990 39 D CA 1.448 55.488 54.000 0.065 0.000 0.839 39 D CB 0.175 40.998 40.800 0.038 0.000 0.948 39 D HN 0.283 nan 8.370 nan 0.000 0.460 40 S N -1.782 113.973 115.700 0.091 0.000 2.558 40 S HA 0.247 4.717 4.470 0.001 0.000 0.217 40 S C 1.797 176.247 174.600 -0.249 0.000 0.975 40 S CA 0.519 58.769 58.200 0.084 0.000 0.912 40 S CB 0.376 63.592 63.200 0.028 0.000 0.776 40 S HN 0.423 nan 8.310 nan 0.000 0.526 41 G N 0.782 109.341 108.800 -0.402 0.000 2.162 41 G HA2 -0.264 3.696 3.960 0.001 0.000 0.260 41 G HA3 -0.264 3.696 3.960 0.001 0.000 0.260 41 G C 0.946 175.648 174.900 -0.330 0.000 0.976 41 G CA 0.163 44.783 45.100 -0.800 0.000 0.655 41 G HN 1.174 nan 8.290 nan 0.000 0.533 42 A N -0.925 121.783 122.820 -0.187 0.000 2.014 42 A HA 0.592 4.912 4.320 0.001 0.000 0.218 42 A C 1.231 178.778 177.584 -0.060 0.000 1.163 42 A CA 1.323 53.301 52.037 -0.098 0.000 0.652 42 A CB 0.071 19.036 19.000 -0.058 0.000 0.808 42 A HN 0.756 nan 8.150 nan 0.000 0.449 43 L N -0.681 120.508 121.223 -0.057 0.000 2.323 43 L HA 0.597 4.938 4.340 0.001 0.000 0.265 43 L C -0.195 176.657 176.870 -0.030 0.000 1.012 43 L CA -1.083 53.717 54.840 -0.066 0.000 0.820 43 L CB 2.002 43.993 42.059 -0.113 0.000 1.334 43 L HN 0.474 nan 8.230 nan 0.000 0.427 44 R N 0.437 120.917 120.500 -0.034 0.000 2.626 44 R HA 0.436 4.776 4.340 0.001 0.000 0.274 44 R C -0.388 175.934 176.300 0.036 0.000 1.031 44 R CA -0.861 55.252 56.100 0.022 0.000 0.898 44 R CB 1.486 31.749 30.300 -0.061 0.000 1.222 44 R HN 0.230 nan 8.270 nan 0.000 0.455 45 V N 0.751 120.672 119.914 0.011 0.000 2.407 45 V HA -0.091 4.029 4.120 0.001 0.000 0.248 45 V C 0.983 177.090 176.094 0.021 0.000 1.055 45 V CA 2.310 64.598 62.300 -0.019 0.000 1.049 45 V CB -0.523 31.268 31.823 -0.053 0.000 0.662 45 V HN 0.854 nan 8.190 nan 0.000 0.455 46 A N -0.115 122.732 122.820 0.046 0.000 2.498 46 A HA 0.781 5.102 4.320 0.001 0.000 0.298 46 A C -0.649 177.067 177.584 0.219 0.000 1.075 46 A CA -0.596 51.488 52.037 0.077 0.000 0.714 46 A CB 1.596 20.660 19.000 0.107 0.000 1.299 46 A HN 0.465 nan 8.150 nan 0.000 0.407 47 E N 0.493 120.798 120.200 0.175 0.000 2.392 47 E HA 0.516 4.867 4.350 0.001 0.000 0.279 47 E C -1.313 175.025 176.600 -0.437 0.000 0.964 47 E CA -0.991 55.367 56.400 -0.069 0.000 0.777 47 E CB 1.675 31.340 29.700 -0.058 0.000 1.249 47 E HN 0.440 nan 8.360 nan 0.000 0.449 48 K N 2.546 122.367 120.400 -0.964 0.000 2.253 48 K HA 0.448 4.768 4.320 0.001 0.000 0.277 48 K C -1.101 175.195 176.600 -0.507 0.000 1.053 48 K CA -0.418 55.217 56.287 -1.087 0.000 0.892 48 K CB 0.657 32.222 32.500 -1.557 0.000 1.102 48 K HN 0.483 nan 8.250 nan 0.000 0.469 49 I N 3.162 123.532 120.570 -0.334 0.000 2.545 49 I HA 0.110 4.280 4.170 0.001 0.000 0.292 49 I C -0.241 175.790 176.117 -0.143 0.000 1.040 49 I CA -0.686 60.503 61.300 -0.185 0.000 1.068 49 I CB 1.968 39.903 38.000 -0.108 0.000 1.251 49 I HN 0.762 nan 8.210 nan 0.000 0.424 50 D N 4.867 125.204 120.400 -0.106 0.000 2.702 50 D HA -0.187 4.453 4.640 0.001 0.000 0.233 50 D C 0.962 177.208 176.300 -0.091 0.000 1.164 50 D CA 1.521 55.474 54.000 -0.078 0.000 0.638 50 D CB -0.757 40.012 40.800 -0.052 0.000 1.041 50 D HN 1.141 nan 8.370 nan 0.000 0.422 51 G N 0.075 108.795 108.800 -0.134 0.000 2.366 51 G HA2 -0.251 3.710 3.960 0.001 0.000 0.299 51 G HA3 -0.251 3.710 3.960 0.001 0.000 0.299 51 G C 0.032 174.844 174.900 -0.147 0.000 1.020 51 G CA 0.853 45.863 45.100 -0.150 0.000 1.026 51 G HN 0.449 nan 8.290 nan 0.000 0.512 52 Q N -1.917 117.760 119.800 -0.204 0.000 2.377 52 Q HA 0.571 4.911 4.340 0.001 0.000 0.279 52 Q C -0.966 174.909 176.000 -0.209 0.000 1.049 52 Q CA -0.750 54.967 55.803 -0.142 0.000 0.825 52 Q CB 0.985 29.698 28.738 -0.041 0.000 1.401 52 Q HN 0.349 nan 8.270 nan 0.000 0.404 53 W N 3.226 124.503 121.300 -0.039 0.000 2.388 53 W HA 0.484 5.145 4.660 0.002 0.000 0.308 53 W C -0.076 176.391 176.519 -0.087 0.000 1.263 53 W CA -0.471 56.837 57.345 -0.062 0.000 1.286 53 W CB 0.734 30.163 29.460 -0.053 0.000 1.294 53 W HN 0.372 nan 8.180 nan 0.000 0.493 54 V N 1.683 121.634 119.914 0.062 0.000 2.513 54 V HA 0.701 4.821 4.120 0.001 0.000 0.299 54 V C -0.161 175.816 176.094 -0.196 0.000 1.035 54 V CA -0.615 61.643 62.300 -0.069 0.000 0.889 54 V CB 1.469 33.218 31.823 -0.125 0.000 0.988 54 V HN 0.341 nan 8.190 nan 0.000 0.440 55 T N 4.923 119.359 114.554 -0.197 0.000 2.794 55 T HA 0.485 4.836 4.350 0.001 0.000 0.280 55 T C -0.478 174.051 174.700 -0.284 0.000 0.987 55 T CA -0.157 61.813 62.100 -0.217 0.000 0.993 55 T CB 0.333 69.152 68.868 -0.082 0.000 0.939 55 T HN 0.829 nan 8.240 nan 0.000 0.449 56 H N 3.791 122.844 119.070 -0.028 0.000 2.818 56 H HA 0.196 4.752 4.556 0.001 0.000 0.269 56 H C 1.127 176.379 175.328 -0.128 0.000 1.277 56 H CA -0.225 55.794 56.048 -0.048 0.000 1.290 56 H CB 0.688 30.354 29.762 -0.160 0.000 1.479 56 H HN 0.741 nan 8.280 nan 0.000 0.507 57 Q N 2.307 122.139 119.800 0.054 0.000 2.152 57 Q HA -0.161 4.180 4.340 0.001 0.000 0.206 57 Q C 1.984 177.948 176.000 -0.059 0.000 0.985 57 Q CA 1.498 57.285 55.803 -0.026 0.000 0.863 57 Q CB -0.015 28.720 28.738 -0.006 0.000 0.904 57 Q HN 0.788 nan 8.270 nan 0.000 0.422 58 W N 0.613 121.861 121.300 -0.087 0.000 2.392 58 W HA -0.142 4.518 4.660 0.000 0.000 0.279 58 W C 1.027 177.471 176.519 -0.125 0.000 1.225 58 W CA 0.558 57.825 57.345 -0.130 0.000 1.233 58 W CB -0.643 28.767 29.460 -0.084 0.000 1.122 58 W HN 0.111 nan 8.180 nan 0.000 0.561 59 L N 1.377 122.140 121.223 -0.765 0.000 2.093 59 L HA -0.143 4.197 4.340 0.001 0.000 0.208 59 L C 2.835 179.483 176.870 -0.371 0.000 1.085 59 L CA 1.523 55.922 54.840 -0.736 0.000 0.755 59 L CB -0.708 40.914 42.059 -0.728 0.000 0.904 59 L HN -0.132 nan 8.230 nan 0.000 0.435 60 K N 0.374 120.605 120.400 -0.282 0.000 2.057 60 K HA -0.180 4.140 4.320 0.001 0.000 0.207 60 K C 2.118 178.561 176.600 -0.261 0.000 1.049 60 K CA 1.286 57.440 56.287 -0.223 0.000 0.931 60 K CB -0.087 32.309 32.500 -0.173 0.000 0.714 60 K HN 0.264 nan 8.250 nan 0.000 0.440 61 K N 0.665 120.851 120.400 -0.355 0.000 2.063 61 K HA -0.154 4.166 4.320 0.001 0.000 0.208 61 K C 2.260 178.775 176.600 -0.141 0.000 1.048 61 K CA 1.401 57.397 56.287 -0.485 0.000 0.928 61 K CB -0.222 31.854 32.500 -0.708 0.000 0.713 61 K HN 0.136 nan 8.250 nan 0.000 0.442 62 A N 1.097 123.846 122.820 -0.120 0.000 1.883 62 A HA -0.145 4.175 4.320 0.001 0.000 0.217 62 A C 2.415 179.899 177.584 -0.167 0.000 1.186 62 A CA 1.597 53.587 52.037 -0.077 0.000 0.624 62 A CB -0.776 18.172 19.000 -0.086 0.000 0.822 62 A HN 0.081 nan 8.150 nan 0.000 0.444 63 V N 0.069 119.828 119.914 -0.258 0.000 2.287 63 V HA -0.280 3.841 4.120 0.001 0.000 0.248 63 V C 2.579 178.223 176.094 -0.749 0.000 1.053 63 V CA 2.065 64.104 62.300 -0.436 0.000 1.027 63 V CB -0.782 30.821 31.823 -0.367 0.000 0.646 63 V HN 0.572 nan 8.190 nan 0.000 0.447 64 L N -0.928 120.032 121.223 -0.440 0.000 2.083 64 L HA -0.179 4.161 4.340 0.001 0.000 0.209 64 L C 2.370 179.183 176.870 -0.095 0.000 1.083 64 L CA 1.411 56.097 54.840 -0.257 0.000 0.752 64 L CB -0.458 41.684 42.059 0.139 0.000 0.899 64 L HN 0.302 nan 8.230 nan 0.000 0.433 65 L N -0.627 120.591 121.223 -0.008 0.000 2.093 65 L HA -0.179 4.161 4.340 0.001 0.000 0.208 65 L C 2.888 179.754 176.870 -0.006 0.000 1.085 65 L CA 1.335 56.203 54.840 0.047 0.000 0.755 65 L CB -0.569 41.548 42.059 0.098 0.000 0.904 65 L HN 0.399 nan 8.230 nan 0.000 0.435 66 S N 0.144 115.779 115.700 -0.109 0.000 2.383 66 S HA -0.207 4.264 4.470 0.001 0.000 0.229 66 S C 1.911 176.575 174.600 0.108 0.000 1.030 66 S CA 1.094 59.265 58.200 -0.049 0.000 1.002 66 S CB -0.647 62.490 63.200 -0.106 0.000 0.829 66 S HN 0.254 nan 8.310 nan 0.000 0.467 67 F N 2.186 122.155 119.950 0.030 0.000 2.113 67 F HA 0.184 4.712 4.527 0.001 0.000 0.297 67 F C 2.785 178.595 175.800 0.016 0.000 1.103 67 F CA 0.528 58.539 58.000 0.019 0.000 1.248 67 F CB -1.123 37.894 39.000 0.027 0.000 0.999 67 F HN 0.180 nan 8.300 nan 0.000 0.475 68 R N 0.573 121.200 120.500 0.210 0.000 2.091 68 R HA -0.133 4.207 4.340 0.001 0.000 0.238 68 R C 2.145 178.494 176.300 0.081 0.000 1.136 68 R CA 1.902 58.072 56.100 0.116 0.000 0.959 68 R CB -0.706 29.639 30.300 0.075 0.000 0.856 68 R HN 0.453 nan 8.270 nan 0.000 0.437 69 I N -1.867 118.750 120.570 0.078 0.000 3.419 69 I HA 0.102 4.273 4.170 0.001 0.000 0.286 69 I C -0.262 175.887 176.117 0.054 0.000 1.268 69 I CA 0.176 61.509 61.300 0.057 0.000 1.414 69 I CB 0.083 38.113 38.000 0.050 0.000 1.074 69 I HN -0.124 nan 8.210 nan 0.000 0.457 70 N N 2.552 121.291 118.700 0.065 0.000 2.400 70 N HA 0.264 5.004 4.740 0.001 0.000 0.288 70 N C -0.993 174.527 175.510 0.017 0.000 1.024 70 N CA -0.400 52.676 53.050 0.044 0.000 0.894 70 N CB 1.525 40.044 38.487 0.053 0.000 1.173 70 N HN 0.121 nan 8.380 nan 0.000 0.487 71 D N 0.741 121.139 120.400 -0.004 0.000 2.339 71 D HA 0.119 4.760 4.640 0.001 0.000 0.245 71 D C 0.233 176.457 176.300 -0.127 0.000 1.115 71 D CA 0.064 54.041 54.000 -0.038 0.000 0.917 71 D CB 0.887 41.681 40.800 -0.010 0.000 1.192 71 D HN 0.270 nan 8.370 nan 0.000 0.428 72 N N 1.765 120.314 118.700 -0.253 0.000 2.454 72 N HA 0.015 4.755 4.740 0.001 0.000 0.254 72 N C 0.067 175.210 175.510 -0.611 0.000 1.228 72 N CA 0.305 52.993 53.050 -0.604 0.000 0.900 72 N CB 0.846 38.678 38.487 -1.093 0.000 1.089 72 N HN 0.402 nan 8.380 nan 0.000 0.449 73 Q N -1.000 118.488 119.800 -0.521 0.000 2.451 73 Q HA 0.499 4.840 4.340 0.001 0.000 0.281 73 Q C -0.886 175.137 176.000 0.039 0.000 1.099 73 Q CA -1.060 54.653 55.803 -0.150 0.000 0.806 73 Q CB 1.012 29.746 28.738 -0.007 0.000 1.419 73 Q HN 0.115 nan 8.270 nan 0.000 0.427 74 V N 1.973 122.093 119.914 0.343 0.000 2.599 74 V HA 0.074 4.194 4.120 0.001 0.000 0.300 74 V C -0.044 176.173 176.094 0.205 0.000 1.034 74 V CA 0.486 62.999 62.300 0.354 0.000 1.115 74 V CB -0.014 31.951 31.823 0.237 0.000 0.934 74 V HN 0.562 nan 8.190 nan 0.000 0.485 75 I N 3.963 124.671 120.570 0.230 0.000 2.382 75 I HA 0.337 4.507 4.170 0.001 0.000 0.285 75 I C -0.028 176.239 176.117 0.250 0.000 1.007 75 I CA -0.544 60.893 61.300 0.228 0.000 1.142 75 I CB 1.713 39.869 38.000 0.260 0.000 1.289 75 I HN 0.547 nan 8.210 nan 0.000 0.453 76 E N 3.933 124.239 120.200 0.176 0.000 2.290 76 E HA 0.421 4.772 4.350 0.001 0.000 0.277 76 E C 0.312 177.026 176.600 0.191 0.000 1.035 76 E CA 0.202 56.680 56.400 0.130 0.000 0.873 76 E CB 1.098 30.854 29.700 0.093 0.000 1.029 76 E HN 0.695 nan 8.360 nan 0.000 0.419 77 G N 1.848 110.732 108.800 0.140 0.000 2.857 77 G HA2 0.566 4.526 3.960 0.001 0.000 0.217 77 G HA3 0.566 4.526 3.960 0.001 0.000 0.217 77 G C 0.070 175.030 174.900 0.099 0.000 1.357 77 G CA 0.094 45.324 45.100 0.215 0.000 1.033 77 G HN 0.610 nan 8.290 nan 0.000 0.571 78 A N -1.100 121.773 122.820 0.088 0.000 2.182 78 A HA 0.289 4.610 4.320 0.001 0.000 0.222 78 A C 1.928 179.521 177.584 0.014 0.000 1.904 78 A CA 1.279 53.346 52.037 0.051 0.000 0.808 78 A CB -0.425 18.612 19.000 0.062 0.000 1.404 78 A HN 0.536 nan 8.150 nan 0.000 0.587 79 E N 0.665 120.875 120.200 0.017 0.000 2.371 79 E HA 0.096 4.447 4.350 0.001 0.000 0.194 79 E C 0.035 176.602 176.600 -0.055 0.000 1.012 79 E CA 0.789 57.184 56.400 -0.008 0.000 0.860 79 E CB -0.059 29.647 29.700 0.011 0.000 0.811 79 E HN 0.241 nan 8.360 nan 0.000 0.502 80 S N -0.190 115.447 115.700 -0.105 0.000 2.599 80 S HA 0.629 5.099 4.470 0.001 0.000 0.294 80 S C -0.752 173.525 174.600 -0.538 0.000 1.094 80 S CA -0.802 57.226 58.200 -0.287 0.000 0.931 80 S CB 2.635 65.671 63.200 -0.274 0.000 1.093 80 S HN 0.170 nan 8.310 nan 0.000 0.488 81 R N 0.693 120.812 120.500 -0.635 0.000 2.750 81 R HA 0.653 4.994 4.340 0.001 0.000 0.281 81 R C -1.800 174.097 176.300 -0.671 0.000 0.972 81 R CA -0.429 55.332 56.100 -0.564 0.000 0.912 81 R CB 0.941 31.116 30.300 -0.210 0.000 1.187 81 R HN 0.705 nan 8.270 nan 0.000 0.464 82 Y N 1.634 121.987 120.300 0.089 0.000 2.662 82 Y HA 0.566 5.116 4.550 0.001 0.000 0.335 82 Y C -0.960 175.070 175.900 0.217 0.000 1.066 82 Y CA -1.017 57.152 58.100 0.114 0.000 1.116 82 Y CB 1.683 40.190 38.460 0.077 0.000 1.308 82 Y HN 0.503 nan 8.280 nan 0.000 0.502 83 F N 1.477 121.528 119.950 0.170 0.000 3.164 83 F HA 0.434 4.961 4.527 0.001 0.000 0.375 83 F C -1.608 174.231 175.800 0.064 0.000 1.257 83 F CA -0.257 57.796 58.000 0.087 0.000 1.171 83 F CB 0.743 39.772 39.000 0.047 0.000 1.588 83 F HN 0.641 nan 8.300 nan 0.000 0.604 84 D N 2.710 122.956 120.400 -0.256 0.000 2.639 84 D HA 0.329 4.969 4.640 0.001 0.000 0.271 84 D C -0.556 175.602 176.300 -0.238 0.000 1.254 84 D CA -0.526 53.338 54.000 -0.226 0.000 0.810 84 D CB 1.735 42.488 40.800 -0.078 0.000 1.351 84 D HN 0.494 nan 8.370 nan 0.000 0.427 85 K N -0.265 120.032 120.400 -0.171 0.000 2.374 85 K HA 0.352 4.673 4.320 0.001 0.000 0.202 85 K C -0.461 176.127 176.600 -0.020 0.000 1.040 85 K CA -0.193 56.030 56.287 -0.107 0.000 1.085 85 K CB 0.782 33.228 32.500 -0.089 0.000 0.873 85 K HN 0.049 nan 8.250 nan 0.000 0.539 86 V N 3.700 123.605 119.914 -0.015 0.000 2.370 86 V HA 0.316 4.437 4.120 0.001 0.000 0.283 86 V C -2.347 173.752 176.094 0.008 0.000 1.023 86 V CA -2.018 60.303 62.300 0.035 0.000 0.857 86 V CB 0.964 32.827 31.823 0.066 0.000 0.985 86 V HN 0.121 nan 8.190 nan 0.000 0.443 87 P HA 0.332 nan 4.420 nan 0.000 0.272 87 P C -0.429 176.849 177.300 -0.037 0.000 1.240 87 P CA -0.490 62.606 63.100 -0.006 0.000 0.791 87 P CB 0.406 32.107 31.700 0.001 0.000 0.978 88 M N 0.948 120.519 119.600 -0.048 0.000 2.342 88 M HA 0.222 4.702 4.480 0.001 0.000 0.332 88 M C 1.506 177.690 176.300 -0.195 0.000 1.166 88 M CA -0.407 54.830 55.300 -0.106 0.000 1.086 88 M CB 0.609 33.180 32.600 -0.048 0.000 1.541 88 M HN 0.434 nan 8.290 nan 0.000 0.462 89 K N 1.271 121.410 120.400 -0.435 0.000 2.097 89 K HA -0.068 4.253 4.320 0.001 0.000 0.205 89 K C 0.678 176.900 176.600 -0.630 0.000 1.050 89 K CA 1.654 57.549 56.287 -0.653 0.000 0.938 89 K CB 0.124 31.948 32.500 -1.126 0.000 0.718 89 K HN 0.478 nan 8.250 nan 0.000 0.442 90 F N 0.281 120.124 119.950 -0.179 0.000 2.660 90 F HA 0.324 4.851 4.527 0.001 0.000 0.302 90 F C 1.728 177.542 175.800 0.024 0.000 1.103 90 F CA -0.076 57.756 58.000 -0.280 0.000 1.340 90 F CB -0.199 38.673 39.000 -0.213 0.000 1.048 90 F HN 0.019 nan 8.300 nan 0.000 0.551 91 A N 0.091 123.002 122.820 0.152 0.000 1.948 91 A HA -0.204 4.116 4.320 0.001 0.000 0.220 91 A C 1.664 179.351 177.584 0.171 0.000 1.177 91 A CA 2.239 54.365 52.037 0.149 0.000 0.636 91 A CB -0.439 18.615 19.000 0.089 0.000 0.815 91 A HN 0.265 nan 8.150 nan 0.000 0.449 92 D N -2.450 118.073 120.400 0.205 0.000 2.395 92 D HA 0.185 4.825 4.640 0.001 0.000 0.213 92 D C -0.764 175.628 176.300 0.153 0.000 1.110 92 D CA -0.188 53.903 54.000 0.152 0.000 0.835 92 D CB -0.030 40.823 40.800 0.089 0.000 0.965 92 D HN 0.400 nan 8.370 nan 0.000 0.505 93 Y N 2.493 122.770 120.300 -0.038 0.000 2.377 93 Y HA 0.176 4.726 4.550 0.001 0.000 0.330 93 Y C 1.037 176.894 175.900 -0.072 0.000 1.108 93 Y CA -0.757 57.218 58.100 -0.209 0.000 1.308 93 Y CB 0.563 38.609 38.460 -0.690 0.000 1.216 93 Y HN -0.052 nan 8.280 nan 0.000 0.518 94 D N -0.046 120.374 120.400 0.033 0.000 2.592 94 D HA 0.155 4.795 4.640 0.001 0.000 0.259 94 D C 0.876 177.293 176.300 0.195 0.000 1.144 94 D CA -0.702 53.371 54.000 0.122 0.000 1.080 94 D CB 0.285 41.116 40.800 0.052 0.000 1.225 94 D HN 0.540 nan 8.370 nan 0.000 0.619 95 E N -0.502 119.801 120.200 0.172 0.000 2.085 95 E HA -0.240 4.111 4.350 0.001 0.000 0.194 95 E C 1.925 178.588 176.600 0.104 0.000 0.994 95 E CA 1.361 57.859 56.400 0.162 0.000 0.801 95 E CB -0.287 29.458 29.700 0.075 0.000 0.743 95 E HN 0.504 nan 8.360 nan 0.000 0.453 96 A N 1.357 124.200 122.820 0.038 0.000 1.908 96 A HA -0.225 4.095 4.320 0.001 0.000 0.218 96 A C 2.212 179.773 177.584 -0.038 0.000 1.181 96 A CA 1.745 53.780 52.037 -0.004 0.000 0.627 96 A CB -0.574 18.414 19.000 -0.020 0.000 0.818 96 A HN 0.232 nan 8.150 nan 0.000 0.445 97 R N -1.932 118.510 120.500 -0.097 0.000 2.073 97 R HA -0.069 4.272 4.340 0.001 0.000 0.229 97 R C 1.812 178.006 176.300 -0.178 0.000 1.120 97 R CA 1.443 57.402 56.100 -0.234 0.000 0.967 97 R CB -0.357 29.632 30.300 -0.517 0.000 0.862 97 R HN 0.440 nan 8.270 nan 0.000 0.436 98 F N 1.342 121.255 119.950 -0.061 0.000 2.126 98 F HA -0.192 4.335 4.527 0.000 0.000 0.299 98 F C 2.484 178.136 175.800 -0.247 0.000 1.096 98 F CA 1.563 59.458 58.000 -0.175 0.000 1.255 98 F CB -0.423 38.473 39.000 -0.174 0.000 0.997 98 F HN 0.112 nan 8.300 nan 0.000 0.479 99 Q N -0.130 119.698 119.800 0.047 0.000 2.084 99 Q HA -0.238 4.102 4.340 0.001 0.000 0.202 99 Q C 2.294 178.274 176.000 -0.033 0.000 0.978 99 Q CA 1.653 57.446 55.803 -0.016 0.000 0.844 99 Q CB -0.267 28.467 28.738 -0.007 0.000 0.898 99 Q HN 0.365 nan 8.270 nan 0.000 0.426 100 K N 1.053 121.432 120.400 -0.034 0.000 2.057 100 K HA -0.192 4.129 4.320 0.001 0.000 0.207 100 K C 1.579 178.177 176.600 -0.002 0.000 1.049 100 K CA 1.446 57.720 56.287 -0.022 0.000 0.931 100 K CB 0.118 32.597 32.500 -0.035 0.000 0.714 100 K HN 0.193 nan 8.250 nan 0.000 0.440 101 E N -1.146 119.039 120.200 -0.024 0.000 2.285 101 E HA -0.015 4.335 4.350 0.001 0.000 0.194 101 E C 0.841 177.472 176.600 0.051 0.000 0.997 101 E CA 0.572 57.014 56.400 0.070 0.000 0.845 101 E CB 0.226 30.053 29.700 0.212 0.000 0.782 101 E HN 0.640 nan 8.360 nan 0.000 0.491 102 G N 1.432 110.159 108.800 -0.123 0.000 2.143 102 G HA2 -0.270 3.691 3.960 0.001 0.000 0.249 102 G HA3 -0.270 3.691 3.960 0.001 0.000 0.249 102 G C 0.025 174.921 174.900 -0.008 0.000 0.981 102 G CA 0.534 45.605 45.100 -0.048 0.000 0.665 102 G HN 0.289 nan 8.290 nan 0.000 0.528 103 F N -0.992 118.981 119.950 0.038 0.000 2.572 103 F HA 0.948 5.476 4.527 0.000 0.000 0.342 103 F C 0.270 176.040 175.800 -0.050 0.000 1.064 103 F CA -2.246 55.745 58.000 -0.016 0.000 1.008 103 F CB 0.985 39.963 39.000 -0.036 0.000 1.303 103 F HN 0.037 nan 8.300 nan 0.000 0.492 104 R N 0.353 120.952 120.500 0.165 0.000 2.670 104 R HA 0.763 5.103 4.340 0.001 0.000 0.289 104 R C -1.832 174.480 176.300 0.020 0.000 0.965 104 R CA -1.138 54.948 56.100 -0.022 0.000 0.899 104 R CB 2.443 32.702 30.300 -0.068 0.000 1.173 104 R HN 0.614 nan 8.270 nan 0.000 0.456 105 V N 3.379 123.207 119.914 -0.144 0.000 2.380 105 V HA 0.255 4.375 4.120 0.001 0.000 0.286 105 V C -0.407 175.583 176.094 -0.174 0.000 1.015 105 V CA -0.861 61.349 62.300 -0.150 0.000 0.834 105 V CB 1.649 33.293 31.823 -0.297 0.000 1.009 105 V HN 0.462 nan 8.190 nan 0.000 0.428 106 V N 7.892 127.736 119.914 -0.117 0.000 2.432 106 V HA 0.343 4.464 4.120 0.001 0.000 0.275 106 V C -1.890 174.148 176.094 -0.093 0.000 1.043 106 V CA -1.725 60.506 62.300 -0.116 0.000 0.925 106 V CB 1.624 33.379 31.823 -0.114 0.000 0.985 106 V HN 0.671 nan 8.190 nan 0.000 0.466 107 P HA 0.216 nan 4.420 nan 0.000 0.271 107 P C -2.333 174.947 177.300 -0.033 0.000 1.216 107 P CA -1.466 61.612 63.100 -0.037 0.000 0.776 107 P CB 0.196 31.880 31.700 -0.027 0.000 0.881 108 P HA 0.209 nan 4.420 nan 0.000 0.236 108 P C 0.006 177.364 177.300 0.098 0.000 1.749 108 P CA -0.367 62.778 63.100 0.075 0.000 0.994 108 P CB -0.220 31.565 31.700 0.142 0.000 1.599 109 A N 0.935 123.785 122.820 0.049 0.000 2.561 109 A HA 0.411 4.731 4.320 0.001 0.000 0.234 109 A C 0.516 178.189 177.584 0.148 0.000 1.055 109 A CA 0.363 52.451 52.037 0.086 0.000 0.756 109 A CB -0.106 18.912 19.000 0.030 0.000 0.986 109 A HN 0.449 nan 8.150 nan 0.000 0.505 110 A N 1.720 124.654 122.820 0.191 0.000 2.414 110 A HA 0.696 5.017 4.320 0.001 0.000 0.306 110 A C -0.912 176.695 177.584 0.037 0.000 1.054 110 A CA -0.469 51.680 52.037 0.187 0.000 0.724 110 A CB 1.690 20.842 19.000 0.253 0.000 1.267 110 A HN 1.401 nan 8.150 nan 0.000 0.418 111 V N 2.174 122.045 119.914 -0.070 0.000 2.623 111 V HA 0.425 4.546 4.120 0.001 0.000 0.304 111 V C 0.049 175.928 176.094 -0.358 0.000 1.054 111 V CA -0.674 61.439 62.300 -0.312 0.000 0.882 111 V CB 1.775 33.400 31.823 -0.330 0.000 1.002 111 V HN 0.988 nan 8.190 nan 0.000 0.424 112 R N 1.970 122.250 120.500 -0.366 0.000 2.594 112 R HA 0.285 4.625 4.340 0.001 0.000 0.272 112 R C 0.247 176.405 176.300 -0.236 0.000 1.074 112 R CA -0.321 55.642 56.100 -0.228 0.000 1.105 112 R CB 0.741 30.956 30.300 -0.142 0.000 1.008 112 R HN 0.758 nan 8.270 nan 0.000 0.472 113 Q N 0.559 120.254 119.800 -0.175 0.000 2.330 113 Q HA 0.106 4.447 4.340 0.001 0.000 0.279 113 Q C 0.471 176.419 176.000 -0.087 0.000 1.024 113 Q CA 1.291 57.009 55.803 -0.142 0.000 0.900 113 Q CB 0.576 29.264 28.738 -0.083 0.000 1.221 113 Q HN 0.873 nan 8.270 nan 0.000 0.396 114 G N 1.682 110.436 108.800 -0.076 0.000 2.168 114 G HA2 -0.120 3.841 3.960 0.001 0.000 0.197 114 G HA3 -0.120 3.841 3.960 0.001 0.000 0.197 114 G C -0.348 174.524 174.900 -0.046 0.000 0.997 114 G CA -0.193 44.878 45.100 -0.048 0.000 0.658 114 G HN 0.907 nan 8.290 nan 0.000 0.513 115 A N -0.200 122.570 122.820 -0.082 0.000 2.342 115 A HA 0.804 5.124 4.320 0.001 0.000 0.323 115 A C -0.810 176.740 177.584 -0.056 0.000 1.125 115 A CA -0.712 51.278 52.037 -0.079 0.000 0.785 115 A CB 1.421 20.322 19.000 -0.165 0.000 1.221 115 A HN 1.335 nan 8.150 nan 0.000 0.463 116 F N 4.090 123.921 119.950 -0.198 0.000 2.408 116 F HA 0.670 5.197 4.527 0.000 0.000 0.344 116 F C -0.748 174.823 175.800 -0.382 0.000 1.112 116 F CA -1.339 56.488 58.000 -0.288 0.000 1.096 116 F CB 0.846 39.607 39.000 -0.400 0.000 1.129 116 F HN 0.340 nan 8.300 nan 0.000 0.486 117 I N 6.261 126.086 120.570 -1.242 0.000 2.418 117 I HA 0.450 4.620 4.170 0.001 0.000 0.287 117 I C 0.144 175.375 176.117 -1.476 0.000 1.008 117 I CA -0.735 59.811 61.300 -1.257 0.000 1.104 117 I CB 0.704 37.932 38.000 -1.287 0.000 1.264 117 I HN 0.741 nan 8.210 nan 0.000 0.438 118 A N 7.293 129.429 122.820 -1.141 0.000 2.257 118 A HA 0.673 4.994 4.320 0.001 0.000 0.289 118 A C 0.520 178.070 177.584 -0.057 0.000 1.095 118 A CA -0.633 51.075 52.037 -0.549 0.000 0.836 118 A CB 0.616 19.495 19.000 -0.201 0.000 1.111 118 A HN 0.802 nan 8.150 nan 0.000 0.497 119 R N 0.047 120.613 120.500 0.111 0.000 2.694 119 R HA 0.236 4.576 4.340 0.001 0.000 0.268 119 R C -0.210 176.152 176.300 0.104 0.000 1.061 119 R CA 0.579 56.774 56.100 0.159 0.000 1.133 119 R CB -0.250 30.128 30.300 0.130 0.000 1.020 119 R HN 0.852 nan 8.270 nan 0.000 0.475 120 N N -1.736 117.023 118.700 0.099 0.000 2.828 120 N HA -0.247 4.493 4.740 0.001 0.000 0.248 120 N C -0.668 174.868 175.510 0.043 0.000 1.044 120 N CA 1.375 54.459 53.050 0.057 0.000 0.851 120 N CB -0.955 37.558 38.487 0.043 0.000 1.136 120 N HN 0.923 nan 8.380 nan 0.000 0.572 121 T N -1.755 112.837 114.554 0.063 0.000 2.928 121 T HA 0.633 4.983 4.350 0.001 0.000 0.284 121 T C -0.112 174.605 174.700 0.030 0.000 1.008 121 T CA -0.553 61.554 62.100 0.010 0.000 1.057 121 T CB 1.897 70.729 68.868 -0.060 0.000 1.018 121 T HN -0.039 nan 8.240 nan 0.000 0.493 122 V N 4.399 124.298 119.914 -0.024 0.000 2.444 122 V HA 0.406 4.526 4.120 0.001 0.000 0.294 122 V C -0.188 175.873 176.094 -0.054 0.000 1.022 122 V CA -0.872 61.409 62.300 -0.032 0.000 0.850 122 V CB 1.401 33.187 31.823 -0.061 0.000 0.992 122 V HN 0.833 nan 8.190 nan 0.000 0.426 123 L N 5.756 126.953 121.223 -0.044 0.000 2.272 123 L HA 0.451 4.791 4.340 0.001 0.000 0.284 123 L C 0.275 177.102 176.870 -0.072 0.000 1.045 123 L CA -0.275 54.532 54.840 -0.055 0.000 0.842 123 L CB 0.922 42.960 42.059 -0.036 0.000 1.224 123 L HN 0.503 nan 8.230 nan 0.000 0.430 124 M N 3.156 122.700 119.600 -0.094 0.000 2.113 124 M HA 0.230 4.711 4.480 0.001 0.000 0.288 124 M C -2.072 174.133 176.300 -0.158 0.000 1.225 124 M CA -2.147 53.070 55.300 -0.137 0.000 1.148 124 M CB -0.567 31.938 32.600 -0.159 0.000 1.388 124 M HN 0.112 nan 8.290 nan 0.000 0.469 125 P HA 0.020 nan 4.420 nan 0.000 0.258 125 P C -0.747 176.427 177.300 -0.211 0.000 1.187 125 P CA 0.458 63.386 63.100 -0.287 0.000 0.767 125 P CB 0.271 31.587 31.700 -0.639 0.000 0.770 126 S N 2.883 118.606 115.700 0.039 0.000 2.656 126 S HA 0.560 5.031 4.470 0.001 0.000 0.265 126 S C -2.046 172.706 174.600 0.253 0.000 1.132 126 S CA -0.777 57.512 58.200 0.150 0.000 0.819 126 S CB 0.923 64.156 63.200 0.054 0.000 1.119 126 S HN 0.232 nan 8.310 nan 0.000 0.476 127 Y N 0.405 120.750 120.300 0.076 0.000 2.406 127 Y HA 0.700 5.250 4.550 0.001 0.000 0.340 127 Y C -1.370 174.540 175.900 0.018 0.000 0.975 127 Y CA -0.856 57.273 58.100 0.048 0.000 1.056 127 Y CB 1.946 40.437 38.460 0.052 0.000 1.210 127 Y HN 0.747 nan 8.280 nan 0.000 0.448 128 V N 6.396 126.039 119.914 -0.452 0.000 2.378 128 V HA 0.337 4.458 4.120 0.001 0.000 0.288 128 V C -0.268 175.449 176.094 -0.627 0.000 1.016 128 V CA -0.983 61.084 62.300 -0.388 0.000 0.840 128 V CB 1.276 32.949 31.823 -0.250 0.000 0.994 128 V HN 0.769 nan 8.190 nan 0.000 0.431 129 N N 2.618 121.085 118.700 -0.389 0.000 2.463 129 N HA 0.383 5.123 4.740 0.001 0.000 0.270 129 N C -0.148 175.282 175.510 -0.135 0.000 1.205 129 N CA -0.595 52.295 53.050 -0.267 0.000 0.974 129 N CB 1.511 40.003 38.487 0.008 0.000 1.197 129 N HN 0.744 nan 8.380 nan 0.000 0.504 130 I N 0.606 121.148 120.570 -0.046 0.000 2.845 130 I HA 0.029 4.199 4.170 0.001 0.000 0.296 130 I C 1.327 177.441 176.117 -0.005 0.000 1.216 130 I CA 1.539 62.834 61.300 -0.008 0.000 1.438 130 I CB -0.094 37.962 38.000 0.093 0.000 1.342 130 I HN 0.860 nan 8.210 nan 0.000 0.577 131 G N 4.458 113.244 108.800 -0.024 0.000 2.195 131 G HA2 -0.225 3.735 3.960 0.001 0.000 0.246 131 G HA3 -0.225 3.735 3.960 0.001 0.000 0.246 131 G C 0.348 175.262 174.900 0.023 0.000 0.984 131 G CA 0.065 45.156 45.100 -0.016 0.000 0.633 131 G HN 1.219 nan 8.290 nan 0.000 0.525 132 A N -0.487 122.341 122.820 0.013 0.000 2.351 132 A HA 0.668 4.988 4.320 0.001 0.000 0.257 132 A C -0.465 177.196 177.584 0.129 0.000 1.087 132 A CA 0.176 52.238 52.037 0.043 0.000 0.798 132 A CB 0.662 19.650 19.000 -0.019 0.000 1.033 132 A HN 1.419 nan 8.150 nan 0.000 0.488 133 Y N 1.189 121.514 120.300 0.042 0.000 2.346 133 Y HA 0.506 5.056 4.550 0.000 0.000 0.332 133 Y C -1.034 174.913 175.900 0.079 0.000 0.985 133 Y CA -0.685 57.498 58.100 0.138 0.000 1.112 133 Y CB 1.874 40.441 38.460 0.179 0.000 1.170 133 Y HN 0.400 nan 8.280 nan 0.000 0.447 134 V N 6.539 126.408 119.914 -0.075 0.000 2.349 134 V HA 0.242 4.362 4.120 0.001 0.000 0.284 134 V C -0.173 175.833 176.094 -0.147 0.000 1.014 134 V CA -0.801 61.451 62.300 -0.080 0.000 0.826 134 V CB 1.066 32.773 31.823 -0.193 0.000 1.009 134 V HN 0.753 nan 8.190 nan 0.000 0.431 135 D N 2.734 123.205 120.400 0.119 0.000 2.447 135 D HA 0.227 4.868 4.640 0.001 0.000 0.265 135 D C 0.407 176.747 176.300 0.067 0.000 1.250 135 D CA -0.390 53.726 54.000 0.193 0.000 1.046 135 D CB 0.978 42.001 40.800 0.372 0.000 1.095 135 D HN 0.596 nan 8.370 nan 0.000 0.555 136 E N -0.944 119.321 120.200 0.109 0.000 2.392 136 E HA 0.358 4.709 4.350 0.001 0.000 0.264 136 E C 0.628 177.261 176.600 0.054 0.000 1.024 136 E CA 0.363 56.806 56.400 0.071 0.000 0.903 136 E CB 0.367 30.128 29.700 0.101 0.000 0.963 136 E HN 0.644 nan 8.360 nan 0.000 0.432 137 G N 2.679 111.500 108.800 0.035 0.000 2.176 137 G HA2 -0.269 3.692 3.960 0.001 0.000 0.252 137 G HA3 -0.269 3.692 3.960 0.001 0.000 0.252 137 G C 0.191 175.096 174.900 0.008 0.000 1.024 137 G CA 0.408 45.523 45.100 0.025 0.000 0.755 137 G HN 0.468 nan 8.290 nan 0.000 0.507 138 T N 0.239 114.789 114.554 -0.006 0.000 2.902 138 T HA 0.641 4.991 4.350 0.001 0.000 0.283 138 T C 0.176 174.837 174.700 -0.064 0.000 1.009 138 T CA -0.067 62.022 62.100 -0.020 0.000 1.051 138 T CB 1.473 70.338 68.868 -0.004 0.000 0.999 138 T HN 0.450 nan 8.240 nan 0.000 0.474 139 M N 4.071 123.607 119.600 -0.106 0.000 2.205 139 M HA 0.527 5.007 4.480 0.001 0.000 0.344 139 M C -1.596 174.648 176.300 -0.092 0.000 1.085 139 M CA -0.753 54.446 55.300 -0.169 0.000 1.001 139 M CB 0.858 33.203 32.600 -0.426 0.000 1.626 139 M HN 0.270 nan 8.290 nan 0.000 0.442 140 V N 5.634 125.505 119.914 -0.071 0.000 2.293 140 V HA 0.368 4.488 4.120 0.001 0.000 0.275 140 V C 0.016 176.086 176.094 -0.039 0.000 1.021 140 V CA -0.757 61.522 62.300 -0.035 0.000 0.815 140 V CB 0.800 32.599 31.823 -0.041 0.000 1.025 140 V HN 0.804 nan 8.190 nan 0.000 0.448 141 D N 2.441 122.837 120.400 -0.006 0.000 2.447 141 D HA 0.237 4.877 4.640 0.001 0.000 0.265 141 D C 0.346 176.602 176.300 -0.074 0.000 1.250 141 D CA -0.115 53.871 54.000 -0.023 0.000 1.046 141 D CB 1.394 42.231 40.800 0.062 0.000 1.095 141 D HN 0.436 nan 8.370 nan 0.000 0.555 142 T N 0.837 115.300 114.554 -0.151 0.000 2.853 142 T HA 0.016 4.366 4.350 0.001 0.000 0.298 142 T C 0.127 174.692 174.700 -0.225 0.000 0.978 142 T CA 0.402 62.273 62.100 -0.381 0.000 1.152 142 T CB -0.301 68.250 68.868 -0.527 0.000 0.914 142 T HN 0.523 nan 8.240 nan 0.000 0.539 143 W N -0.235 121.083 121.300 0.030 0.000 3.834 143 W HA -0.236 4.425 4.660 0.001 0.000 0.320 143 W C 0.713 177.252 176.519 0.032 0.000 1.201 143 W CA -0.341 57.022 57.345 0.030 0.000 0.701 143 W CB -2.229 27.244 29.460 0.021 0.000 2.264 143 W HN 0.860 nan 8.180 nan 0.000 1.413 144 A N 0.513 123.438 122.820 0.176 0.000 2.313 144 A HA 0.775 5.095 4.320 0.001 0.000 0.261 144 A C 0.505 178.176 177.584 0.145 0.000 1.090 144 A CA 0.637 52.748 52.037 0.123 0.000 0.807 144 A CB 0.495 19.531 19.000 0.059 0.000 1.055 144 A HN 0.106 nan 8.150 nan 0.000 0.492 145 T N 0.692 115.317 114.554 0.118 0.000 2.879 145 T HA 0.479 4.829 4.350 0.001 0.000 0.290 145 T C -0.938 173.810 174.700 0.080 0.000 0.993 145 T CA -0.336 61.847 62.100 0.138 0.000 0.975 145 T CB 1.368 70.327 68.868 0.152 0.000 0.981 145 T HN 0.445 nan 8.240 nan 0.000 0.439 146 V N 3.214 123.161 119.914 0.054 0.000 2.311 146 V HA 0.587 4.708 4.120 0.001 0.000 0.275 146 V C 1.086 177.191 176.094 0.017 0.000 1.022 146 V CA -0.657 61.651 62.300 0.013 0.000 0.830 146 V CB 0.976 32.784 31.823 -0.026 0.000 1.012 146 V HN 1.051 nan 8.190 nan 0.000 0.452 147 G N 2.857 111.677 108.800 0.034 0.000 2.651 147 G HA2 0.268 4.229 3.960 0.001 0.000 0.260 147 G HA3 0.268 4.229 3.960 0.001 0.000 0.260 147 G C 0.330 175.246 174.900 0.027 0.000 1.216 147 G CA -0.219 44.910 45.100 0.049 0.000 0.913 147 G HN 0.695 nan 8.290 nan 0.000 0.535 148 S N -1.644 114.084 115.700 0.047 0.000 2.544 148 S HA 0.105 4.576 4.470 0.001 0.000 0.290 148 S C 1.204 175.815 174.600 0.018 0.000 1.276 148 S CA 0.468 58.694 58.200 0.043 0.000 1.075 148 S CB -0.723 62.530 63.200 0.088 0.000 0.849 148 S HN 1.280 nan 8.310 nan 0.000 0.494 149 C N 2.044 121.348 119.300 0.006 0.000 4.784 149 C HA -0.183 4.278 4.460 0.001 0.000 0.261 149 C C 1.102 176.086 174.990 -0.010 0.000 1.492 149 C CA 0.002 59.016 59.018 -0.007 0.000 1.622 149 C CB -2.745 24.980 27.740 -0.026 0.000 1.855 149 C HN 1.206 nan 8.230 nan 0.000 0.662 150 A N 0.887 123.702 122.820 -0.008 0.000 2.498 150 A HA 0.436 4.757 4.320 0.001 0.000 0.239 150 A C 0.348 177.933 177.584 0.002 0.000 1.068 150 A CA 0.813 52.833 52.037 -0.028 0.000 0.766 150 A CB 0.233 19.221 19.000 -0.021 0.000 1.003 150 A HN 0.530 nan 8.150 nan 0.000 0.497 151 Q N 1.915 121.681 119.800 -0.056 0.000 2.368 151 Q HA 0.391 4.731 4.340 0.001 0.000 0.263 151 Q C -0.937 175.069 176.000 0.011 0.000 1.009 151 Q CA -0.337 55.467 55.803 0.002 0.000 0.818 151 Q CB 1.508 30.163 28.738 -0.138 0.000 1.239 151 Q HN 0.585 nan 8.270 nan 0.000 0.464 152 I N 1.751 122.392 120.570 0.119 0.000 2.354 152 I HA 0.389 4.559 4.170 0.001 0.000 0.292 152 I C 1.044 177.265 176.117 0.173 0.000 0.989 152 I CA -0.436 60.922 61.300 0.096 0.000 1.188 152 I CB 0.866 38.901 38.000 0.058 0.000 1.342 152 I HN 0.483 nan 8.210 nan 0.000 0.457 153 G N 5.963 114.854 108.800 0.151 0.000 2.553 153 G HA2 0.279 4.240 3.960 0.001 0.000 0.278 153 G HA3 0.279 4.240 3.960 0.001 0.000 0.278 153 G C -0.024 174.969 174.900 0.155 0.000 1.349 153 G CA -0.631 44.581 45.100 0.188 0.000 1.037 153 G HN 0.565 nan 8.290 nan 0.000 0.508 154 K N 0.185 120.675 120.400 0.150 0.000 2.237 154 K HA 0.098 4.419 4.320 0.001 0.000 0.270 154 K C 0.718 177.374 176.600 0.094 0.000 1.015 154 K CA -0.070 56.288 56.287 0.119 0.000 0.949 154 K CB 0.522 33.091 32.500 0.115 0.000 0.976 154 K HN 0.756 nan 8.250 nan 0.000 0.472 155 N N 0.313 119.058 118.700 0.075 0.000 2.735 155 N HA -0.191 4.550 4.740 0.001 0.000 0.248 155 N C -1.154 174.410 175.510 0.090 0.000 1.083 155 N CA -0.204 52.889 53.050 0.071 0.000 0.703 155 N CB -0.405 38.124 38.487 0.071 0.000 1.005 155 N HN 0.184 nan 8.380 nan 0.000 0.550 156 V N 0.755 120.719 119.914 0.083 0.000 2.644 156 V HA 0.224 4.344 4.120 0.001 0.000 0.295 156 V C 0.374 176.538 176.094 0.116 0.000 1.053 156 V CA -0.306 62.052 62.300 0.097 0.000 0.987 156 V CB 1.443 33.308 31.823 0.070 0.000 1.006 156 V HN 0.294 nan 8.190 nan 0.000 0.472 157 H N 4.458 123.541 119.070 0.021 0.000 2.638 157 H HA 0.524 5.081 4.556 0.001 0.000 0.317 157 H C -0.935 174.290 175.328 -0.171 0.000 1.006 157 H CA -0.913 55.120 56.048 -0.026 0.000 1.222 157 H CB 0.952 30.773 29.762 0.099 0.000 1.419 157 H HN 0.526 nan 8.280 nan 0.000 0.489 158 L N 5.061 126.375 121.223 0.151 0.000 2.259 158 L HA 0.249 4.590 4.340 0.001 0.000 0.288 158 L C 0.407 177.313 176.870 0.059 0.000 1.051 158 L CA -0.443 54.401 54.840 0.006 0.000 0.824 158 L CB 1.055 43.113 42.059 -0.001 0.000 1.206 158 L HN 0.611 nan 8.230 nan 0.000 0.429 159 S N 1.515 117.108 115.700 -0.179 0.000 2.617 159 S HA 0.231 4.701 4.470 0.001 0.000 0.255 159 S C 0.788 175.369 174.600 -0.030 0.000 1.318 159 S CA -0.367 57.741 58.200 -0.154 0.000 0.978 159 S CB 0.690 63.666 63.200 -0.373 0.000 0.961 159 S HN 0.753 nan 8.310 nan 0.000 0.582 160 G N -0.619 108.184 108.800 0.004 0.000 2.265 160 G HA2 0.384 4.344 3.960 0.001 0.000 0.240 160 G HA3 0.384 4.344 3.960 0.001 0.000 0.240 160 G C 1.079 176.016 174.900 0.062 0.000 1.270 160 G CA -0.009 45.112 45.100 0.035 0.000 0.901 160 G HN 1.517 nan 8.290 nan 0.000 0.507 161 G N 0.434 109.305 108.800 0.117 0.000 2.155 161 G HA2 -0.214 3.746 3.960 0.001 0.000 0.257 161 G HA3 -0.214 3.746 3.960 0.001 0.000 0.257 161 G C 0.386 175.342 174.900 0.092 0.000 0.983 161 G CA 0.276 45.464 45.100 0.147 0.000 0.676 161 G HN 1.206 nan 8.290 nan 0.000 0.528 162 V N 0.800 120.744 119.914 0.051 0.000 2.488 162 V HA 0.602 4.723 4.120 0.001 0.000 0.277 162 V C 1.141 177.262 176.094 0.046 0.000 1.046 162 V CA 0.478 62.789 62.300 0.020 0.000 0.986 162 V CB 1.452 33.251 31.823 -0.040 0.000 0.989 162 V HN 0.725 nan 8.190 nan 0.000 0.475 163 G N 5.613 114.445 108.800 0.053 0.000 2.372 163 G HA2 0.630 4.591 3.960 0.001 0.000 0.323 163 G HA3 0.630 4.591 3.960 0.001 0.000 0.323 163 G C -0.786 174.138 174.900 0.039 0.000 1.152 163 G CA -0.520 44.615 45.100 0.057 0.000 0.906 163 G HN 0.467 nan 8.290 nan 0.000 0.460 164 I N 2.575 123.163 120.570 0.031 0.000 2.328 164 I HA 0.291 4.461 4.170 0.001 0.000 0.287 164 I C 1.106 177.235 176.117 0.020 0.000 1.012 164 I CA -0.884 60.424 61.300 0.014 0.000 1.195 164 I CB 0.695 38.693 38.000 -0.003 0.000 1.350 164 I HN 0.498 nan 8.210 nan 0.000 0.464 165 G N 4.562 113.373 108.800 0.018 0.000 2.398 165 G HA2 0.388 4.348 3.960 0.001 0.000 0.246 165 G HA3 0.388 4.348 3.960 0.001 0.000 0.246 165 G C 0.482 175.392 174.900 0.016 0.000 1.289 165 G CA -0.319 44.795 45.100 0.023 0.000 0.869 165 G HN 0.772 nan 8.290 nan 0.000 0.543 166 G N -1.026 107.791 108.800 0.029 0.000 2.483 166 G HA2 0.487 4.447 3.960 0.001 0.000 0.248 166 G HA3 0.487 4.447 3.960 0.001 0.000 0.248 166 G C -0.279 174.634 174.900 0.022 0.000 1.248 166 G CA 0.124 45.243 45.100 0.031 0.000 0.838 166 G HN 1.524 nan 8.290 nan 0.000 0.566 167 V N 3.936 123.858 119.914 0.014 0.000 2.501 167 V HA 0.394 4.515 4.120 0.001 0.000 0.277 167 V C -0.125 175.976 176.094 0.011 0.000 1.004 167 V CA -0.605 61.701 62.300 0.010 0.000 0.862 167 V CB 1.030 32.850 31.823 -0.006 0.000 1.035 167 V HN 0.616 nan 8.190 nan 0.000 0.448 168 L N 4.630 125.874 121.223 0.035 0.000 2.265 168 L HA 0.521 4.862 4.340 0.001 0.000 0.195 168 L C 1.360 178.249 176.870 0.031 0.000 1.083 168 L CA 1.446 56.308 54.840 0.036 0.000 0.798 168 L CB -0.075 42.038 42.059 0.091 0.000 0.989 168 L HN 0.848 nan 8.230 nan 0.000 0.472 169 E N 0.500 120.731 120.200 0.052 0.000 2.214 169 E HA 0.426 4.776 4.350 0.001 0.000 0.274 169 E C -2.395 174.224 176.600 0.032 0.000 0.977 169 E CA -2.300 54.129 56.400 0.048 0.000 0.827 169 E CB 0.067 29.809 29.700 0.071 0.000 1.130 169 E HN 0.087 nan 8.360 nan 0.000 0.394 170 P HA 0.164 nan 4.420 nan 0.000 0.274 170 P C 0.775 178.083 177.300 0.014 0.000 1.231 170 P CA -0.451 62.667 63.100 0.029 0.000 0.790 170 P CB 0.834 32.548 31.700 0.024 0.000 0.951 171 L N 0.600 121.831 121.223 0.013 0.000 2.042 171 L HA -0.237 4.104 4.340 0.001 0.000 0.210 171 L C 2.452 179.308 176.870 -0.024 0.000 1.076 171 L CA 1.458 56.284 54.840 -0.023 0.000 0.749 171 L CB -0.755 41.277 42.059 -0.044 0.000 0.893 171 L HN 0.535 nan 8.230 nan 0.000 0.432 172 Q N 0.806 120.602 119.800 -0.005 0.000 2.291 172 Q HA -0.017 4.323 4.340 0.001 0.000 0.205 172 Q C 0.982 176.977 176.000 -0.008 0.000 0.970 172 Q CA 0.970 56.771 55.803 -0.003 0.000 0.876 172 Q CB -0.410 28.332 28.738 0.008 0.000 0.935 172 Q HN 0.373 nan 8.270 nan 0.000 0.455 173 A N 3.000 125.815 122.820 -0.008 0.000 2.450 173 A HA 0.252 4.572 4.320 0.001 0.000 0.255 173 A C -0.058 177.511 177.584 -0.026 0.000 1.096 173 A CA -0.186 51.844 52.037 -0.012 0.000 0.778 173 A CB -0.353 18.642 19.000 -0.007 0.000 1.031 173 A HN 0.630 nan 8.150 nan 0.000 0.494 174 N N 3.158 121.840 118.700 -0.030 0.000 2.395 174 N HA 0.295 5.035 4.740 0.001 0.000 0.246 174 N C -2.383 173.082 175.510 -0.076 0.000 1.246 174 N CA -0.699 52.319 53.050 -0.054 0.000 0.879 174 N CB 0.187 38.640 38.487 -0.057 0.000 1.098 174 N HN 0.397 nan 8.380 nan 0.000 0.444 175 P HA 0.059 nan 4.420 nan 0.000 0.274 175 P C -0.487 176.724 177.300 -0.149 0.000 1.260 175 P CA -0.316 62.723 63.100 -0.101 0.000 0.793 175 P CB 0.216 31.858 31.700 -0.095 0.000 1.048 176 T N 1.051 115.535 114.554 -0.117 0.000 2.888 176 T HA 0.302 4.653 4.350 0.001 0.000 0.301 176 T C 0.453 175.025 174.700 -0.213 0.000 1.001 176 T CA 0.409 62.430 62.100 -0.132 0.000 1.147 176 T CB -0.488 68.337 68.868 -0.071 0.000 0.931 176 T HN 0.188 nan 8.240 nan 0.000 0.541 177 I N 4.162 124.559 120.570 -0.288 0.000 2.447 177 I HA 0.358 4.528 4.170 0.001 0.000 0.287 177 I C -0.601 175.363 176.117 -0.254 0.000 1.023 177 I CA -0.847 60.195 61.300 -0.430 0.000 1.083 177 I CB 1.663 39.111 38.000 -0.919 0.000 1.245 177 I HN 0.380 nan 8.210 nan 0.000 0.434 178 I N 6.014 126.490 120.570 -0.156 0.000 2.354 178 I HA 0.355 4.525 4.170 0.001 0.000 0.286 178 I C 0.542 176.664 176.117 0.008 0.000 1.007 178 I CA -0.475 60.791 61.300 -0.058 0.000 1.167 178 I CB 0.754 38.739 38.000 -0.025 0.000 1.320 178 I HN 0.633 nan 8.210 nan 0.000 0.458 179 E N 3.610 123.843 120.200 0.055 0.000 2.421 179 E HA 0.085 4.436 4.350 0.001 0.000 0.253 179 E C -0.548 176.131 176.600 0.130 0.000 1.277 179 E CA -0.644 55.851 56.400 0.158 0.000 0.968 179 E CB 0.778 30.599 29.700 0.202 0.000 1.040 179 E HN 0.399 nan 8.360 nan 0.000 0.512 180 D N 1.422 121.909 120.400 0.145 0.000 2.449 180 D HA -0.027 4.613 4.640 0.001 0.000 0.236 180 D C 0.142 176.501 176.300 0.098 0.000 1.149 180 D CA 0.480 54.551 54.000 0.118 0.000 0.878 180 D CB 0.163 41.027 40.800 0.107 0.000 1.198 180 D HN 0.359 nan 8.370 nan 0.000 0.446 181 N N -0.806 117.952 118.700 0.096 0.000 2.782 181 N HA -0.186 4.554 4.740 0.001 0.000 0.251 181 N C -0.751 174.824 175.510 0.108 0.000 1.101 181 N CA 0.405 53.512 53.050 0.095 0.000 0.764 181 N CB -1.822 36.711 38.487 0.077 0.000 1.122 181 N HN 0.301 nan 8.380 nan 0.000 0.561 182 C N 0.754 120.120 119.300 0.109 0.000 2.401 182 C HA 0.585 5.045 4.460 0.001 0.000 0.365 182 C C 0.804 175.893 174.990 0.165 0.000 1.250 182 C CA -0.736 58.350 59.018 0.114 0.000 2.131 182 C CB -0.072 27.709 27.740 0.068 0.000 2.445 182 C HN 0.343 nan 8.230 nan 0.000 0.550 183 F N 4.626 124.590 119.950 0.023 0.000 2.444 183 F HA 0.696 5.223 4.527 0.001 0.000 0.342 183 F C -0.560 175.221 175.800 -0.032 0.000 1.121 183 F CA -0.794 57.206 58.000 0.001 0.000 0.997 183 F CB 0.468 39.452 39.000 -0.025 0.000 1.130 183 F HN 0.337 nan 8.300 nan 0.000 0.454 184 I N 6.021 126.155 120.570 -0.728 0.000 2.382 184 I HA 0.336 4.506 4.170 0.001 0.000 0.286 184 I C 0.657 176.242 176.117 -0.887 0.000 1.002 184 I CA -0.494 60.475 61.300 -0.551 0.000 1.135 184 I CB 0.806 38.639 38.000 -0.278 0.000 1.288 184 I HN 0.720 nan 8.210 nan 0.000 0.448 185 G N 4.113 112.578 108.800 -0.558 0.000 2.606 185 G HA2 0.452 4.412 3.960 0.001 0.000 0.252 185 G HA3 0.452 4.412 3.960 0.001 0.000 0.252 185 G C 0.247 175.015 174.900 -0.221 0.000 1.206 185 G CA -0.363 44.537 45.100 -0.333 0.000 0.861 185 G HN 0.819 nan 8.290 nan 0.000 0.561 186 A N 0.722 123.470 122.820 -0.119 0.000 2.561 186 A HA 0.407 4.727 4.320 0.001 0.000 0.234 186 A C 1.381 178.945 177.584 -0.035 0.000 1.055 186 A CA 0.408 52.410 52.037 -0.059 0.000 0.756 186 A CB 0.047 19.047 19.000 -0.001 0.000 0.986 186 A HN 1.082 nan 8.150 nan 0.000 0.505 187 R N -0.214 120.287 120.500 0.001 0.000 3.954 187 R HA -0.132 4.209 4.340 0.001 0.000 0.422 187 R C 0.281 176.593 176.300 0.020 0.000 1.091 187 R CA 1.144 57.276 56.100 0.053 0.000 1.168 187 R CB -3.018 27.335 30.300 0.088 0.000 1.752 187 R HN 0.714 nan 8.270 nan 0.000 0.547 188 S N 0.800 116.448 115.700 -0.087 0.000 2.603 188 S HA 0.367 4.838 4.470 0.001 0.000 0.268 188 S C 0.246 174.833 174.600 -0.021 0.000 1.317 188 S CA -0.422 57.671 58.200 -0.179 0.000 1.012 188 S CB 2.032 65.118 63.200 -0.190 0.000 0.926 188 S HN 0.241 nan 8.310 nan 0.000 0.539 189 E N 0.731 120.948 120.200 0.030 0.000 2.263 189 E HA 0.536 4.886 4.350 0.001 0.000 0.268 189 E C -1.919 174.728 176.600 0.078 0.000 0.884 189 E CA -0.504 55.966 56.400 0.115 0.000 0.766 189 E CB 1.312 31.157 29.700 0.242 0.000 1.196 189 E HN 0.276 nan 8.360 nan 0.000 0.416 190 V N 5.367 125.306 119.914 0.042 0.000 2.483 190 V HA 0.653 4.773 4.120 0.001 0.000 0.297 190 V C -0.291 175.818 176.094 0.025 0.000 1.027 190 V CA -0.625 61.692 62.300 0.029 0.000 0.855 190 V CB 1.202 33.023 31.823 -0.004 0.000 0.995 190 V HN 0.615 nan 8.190 nan 0.000 0.424 191 V N 0.920 120.854 119.914 0.034 0.000 3.167 191 V HA 0.737 4.857 4.120 0.001 0.000 0.310 191 V C 0.047 176.153 176.094 0.019 0.000 1.207 191 V CA -0.979 61.337 62.300 0.027 0.000 1.059 191 V CB 1.770 33.616 31.823 0.039 0.000 1.079 191 V HN 0.846 nan 8.190 nan 0.000 0.446 192 E N 0.626 120.833 120.200 0.012 0.000 2.586 192 E HA -0.176 4.175 4.350 0.001 0.000 0.259 192 E C 1.040 177.638 176.600 -0.003 0.000 1.107 192 E CA 0.851 57.257 56.400 0.010 0.000 0.754 192 E CB -1.692 28.023 29.700 0.025 0.000 1.335 192 E HN 2.214 nan 8.360 nan 0.000 0.411 193 G N -1.278 107.506 108.800 -0.026 0.000 2.143 193 G HA2 -0.351 3.610 3.960 0.001 0.000 0.249 193 G HA3 -0.351 3.610 3.960 0.001 0.000 0.249 193 G C 0.451 175.318 174.900 -0.054 0.000 0.981 193 G CA 0.004 45.072 45.100 -0.053 0.000 0.665 193 G HN 0.417 nan 8.290 nan 0.000 0.528 194 V N 1.272 121.169 119.914 -0.029 0.000 2.694 194 V HA 0.236 4.356 4.120 0.001 0.000 0.306 194 V C 1.155 177.205 176.094 -0.074 0.000 1.054 194 V CA 0.646 62.934 62.300 -0.019 0.000 1.161 194 V CB 1.011 32.841 31.823 0.012 0.000 0.916 194 V HN 0.328 nan 8.190 nan 0.000 0.490 195 I N 5.093 125.621 120.570 -0.070 0.000 2.330 195 I HA 0.322 4.492 4.170 0.001 0.000 0.289 195 I C -0.379 175.704 176.117 -0.057 0.000 1.001 195 I CA -0.584 60.644 61.300 -0.119 0.000 1.193 195 I CB 1.673 39.598 38.000 -0.125 0.000 1.345 195 I HN 0.249 nan 8.210 nan 0.000 0.461 196 V N 6.680 126.558 119.914 -0.062 0.000 2.348 196 V HA 0.208 4.328 4.120 0.001 0.000 0.270 196 V C 0.426 176.522 176.094 0.004 0.000 1.037 196 V CA -0.605 61.680 62.300 -0.024 0.000 0.872 196 V CB 0.697 32.506 31.823 -0.023 0.000 1.002 196 V HN 0.709 nan 8.190 nan 0.000 0.464 197 E N 3.009 123.223 120.200 0.025 0.000 2.371 197 E HA 0.232 4.582 4.350 0.001 0.000 0.257 197 E C 0.016 176.654 176.600 0.063 0.000 1.134 197 E CA -0.532 55.907 56.400 0.065 0.000 0.919 197 E CB 1.024 30.763 29.700 0.066 0.000 1.025 197 E HN 0.645 nan 8.360 nan 0.000 0.438 198 E N -0.040 120.211 120.200 0.085 0.000 2.568 198 E HA -0.040 4.310 4.350 0.001 0.000 0.262 198 E C 0.662 177.297 176.600 0.058 0.000 0.961 198 E CA 0.870 57.317 56.400 0.078 0.000 0.945 198 E CB 0.125 29.872 29.700 0.077 0.000 0.924 198 E HN 0.813 nan 8.360 nan 0.000 0.467 199 G N 2.633 111.470 108.800 0.062 0.000 2.153 199 G HA2 -0.303 3.658 3.960 0.001 0.000 0.252 199 G HA3 -0.303 3.658 3.960 0.001 0.000 0.252 199 G C 0.182 175.112 174.900 0.049 0.000 0.994 199 G CA 0.337 45.470 45.100 0.054 0.000 0.698 199 G HN 0.435 nan 8.290 nan 0.000 0.521 200 S N -1.157 114.574 115.700 0.051 0.000 2.601 200 S HA 0.591 5.062 4.470 0.001 0.000 0.271 200 S C 0.295 174.944 174.600 0.081 0.000 1.305 200 S CA -0.276 57.950 58.200 0.043 0.000 1.022 200 S CB 2.290 65.505 63.200 0.024 0.000 0.940 200 S HN 0.700 nan 8.310 nan 0.000 0.525 201 V N 3.636 123.596 119.914 0.077 0.000 2.409 201 V HA 0.412 4.533 4.120 0.001 0.000 0.290 201 V C -0.535 175.634 176.094 0.124 0.000 1.017 201 V CA -0.398 61.989 62.300 0.145 0.000 0.841 201 V CB 0.970 32.836 31.823 0.072 0.000 1.003 201 V HN 0.729 nan 8.190 nan 0.000 0.426 202 I N 4.404 125.066 120.570 0.154 0.000 2.354 202 I HA 0.416 4.586 4.170 0.001 0.000 0.292 202 I C 0.962 177.149 176.117 0.117 0.000 0.989 202 I CA -0.114 61.227 61.300 0.069 0.000 1.188 202 I CB 2.153 40.148 38.000 -0.008 0.000 1.342 202 I HN 0.741 nan 8.210 nan 0.000 0.457 203 S N 6.658 122.406 115.700 0.080 0.000 2.596 203 S HA 0.455 4.925 4.470 0.001 0.000 0.262 203 S C 0.160 174.773 174.600 0.021 0.000 1.218 203 S CA -0.728 57.530 58.200 0.096 0.000 0.998 203 S CB 0.660 63.891 63.200 0.053 0.000 1.060 203 S HN 0.515 nan 8.310 nan 0.000 0.552 204 M N 0.668 120.281 119.600 0.021 0.000 2.242 204 M HA 0.404 4.885 4.480 0.001 0.000 0.344 204 M C 1.330 177.583 176.300 -0.078 0.000 1.140 204 M CA 0.897 56.182 55.300 -0.024 0.000 1.160 204 M CB 0.304 32.913 32.600 0.014 0.000 1.491 204 M HN 1.166 nan 8.290 nan 0.000 0.459 205 G N 1.797 110.500 108.800 -0.162 0.000 2.221 205 G HA2 -0.165 3.795 3.960 0.001 0.000 0.265 205 G HA3 -0.165 3.795 3.960 0.001 0.000 0.265 205 G C -0.477 174.067 174.900 -0.594 0.000 1.041 205 G CA -0.266 44.658 45.100 -0.293 0.000 0.807 205 G HN 0.571 nan 8.290 nan 0.000 0.502 206 V N 0.548 120.105 119.914 -0.596 0.000 2.398 206 V HA 0.623 4.743 4.120 0.001 0.000 0.286 206 V C -0.313 175.423 176.094 -0.597 0.000 1.026 206 V CA -0.822 61.247 62.300 -0.384 0.000 0.868 206 V CB 1.070 32.818 31.823 -0.125 0.000 0.982 206 V HN 0.278 nan 8.190 nan 0.000 0.443 207 Y N 5.209 125.611 120.300 0.171 0.000 2.326 207 Y HA 0.694 5.244 4.550 0.001 0.000 0.331 207 Y C -0.051 175.936 175.900 0.146 0.000 0.962 207 Y CA -0.933 57.202 58.100 0.058 0.000 1.167 207 Y CB 1.317 39.706 38.460 -0.117 0.000 1.148 207 Y HN 0.425 nan 8.280 nan 0.000 0.463 208 I N 3.341 124.032 120.570 0.201 0.000 2.468 208 I HA 0.643 4.813 4.170 0.001 0.000 0.284 208 I C 0.353 176.547 176.117 0.128 0.000 1.038 208 I CA -0.478 60.920 61.300 0.164 0.000 1.083 208 I CB 1.669 39.729 38.000 0.101 0.000 1.223 208 I HN 0.792 nan 8.210 nan 0.000 0.443 209 G N 3.407 112.290 108.800 0.139 0.000 3.075 209 G HA2 0.281 4.242 3.960 0.001 0.000 0.253 209 G HA3 0.281 4.242 3.960 0.001 0.000 0.253 209 G C 0.229 175.209 174.900 0.133 0.000 1.353 209 G CA -0.146 45.019 45.100 0.108 0.000 1.051 209 G HN 0.444 nan 8.290 nan 0.000 0.553 210 Q N -0.278 119.587 119.800 0.107 0.000 2.291 210 Q HA -0.020 4.320 4.340 0.001 0.000 0.205 210 Q C 2.335 178.436 176.000 0.168 0.000 0.970 210 Q CA 1.000 56.876 55.803 0.120 0.000 0.876 210 Q CB 0.088 28.859 28.738 0.055 0.000 0.935 210 Q HN 0.359 nan 8.270 nan 0.000 0.455 211 S N 0.130 115.928 115.700 0.164 0.000 2.575 211 S HA 0.044 4.515 4.470 0.001 0.000 0.215 211 S C 0.423 175.240 174.600 0.362 0.000 0.966 211 S CA 0.008 58.327 58.200 0.197 0.000 0.911 211 S CB 0.363 63.631 63.200 0.115 0.000 0.780 211 S HN 0.249 nan 8.310 nan 0.000 0.514 212 T N 3.476 118.225 114.554 0.324 0.000 2.761 212 T HA 0.235 4.585 4.350 0.001 0.000 0.296 212 T C 0.231 175.001 174.700 0.116 0.000 0.934 212 T CA -0.211 62.042 62.100 0.256 0.000 1.091 212 T CB 0.466 69.473 68.868 0.232 0.000 0.896 212 T HN 0.211 nan 8.240 nan 0.000 0.515 213 R N 2.781 123.277 120.500 -0.006 0.000 2.449 213 R HA 0.243 4.583 4.340 0.001 0.000 0.296 213 R C -0.183 176.018 176.300 -0.165 0.000 1.047 213 R CA 0.069 55.983 56.100 -0.310 0.000 1.018 213 R CB 0.162 30.360 30.300 -0.170 0.000 0.962 213 R HN 0.597 nan 8.270 nan 0.000 0.428 214 I N 4.222 124.681 120.570 -0.185 0.000 2.371 214 I HA 0.101 4.271 4.170 0.001 0.000 0.282 214 I C -0.720 175.419 176.117 0.037 0.000 1.031 214 I CA -0.738 60.533 61.300 -0.048 0.000 1.180 214 I CB 0.544 38.523 38.000 -0.035 0.000 1.336 214 I HN 0.492 nan 8.210 nan 0.000 0.467 215 Y N 6.053 126.303 120.300 -0.083 0.000 2.404 215 Y HA 0.220 4.771 4.550 0.001 0.000 0.344 215 Y C 0.188 176.079 175.900 -0.015 0.000 0.995 215 Y CA -0.648 57.422 58.100 -0.050 0.000 1.201 215 Y CB 0.614 39.028 38.460 -0.078 0.000 1.151 215 Y HN 0.454 nan 8.280 nan 0.000 0.517 216 D N 6.402 126.547 120.400 -0.425 0.000 2.393 216 D HA 0.079 4.719 4.640 0.001 0.000 0.232 216 D C 1.111 176.973 176.300 -0.729 0.000 1.192 216 D CA -0.281 53.487 54.000 -0.385 0.000 0.882 216 D CB 0.573 41.297 40.800 -0.127 0.000 1.038 216 D HN 0.847 nan 8.370 nan 0.000 0.499 217 R N 3.070 123.240 120.500 -0.549 0.000 2.120 217 R HA -0.127 4.214 4.340 0.001 0.000 0.234 217 R C 1.631 177.803 176.300 -0.214 0.000 1.123 217 R CA 1.101 56.964 56.100 -0.394 0.000 0.975 217 R CB -0.227 30.058 30.300 -0.026 0.000 0.866 217 R HN 0.419 nan 8.270 nan 0.000 0.446 218 E N 1.149 121.249 120.200 -0.166 0.000 2.077 218 E HA -0.178 4.173 4.350 0.001 0.000 0.193 218 E C 1.249 177.791 176.600 -0.095 0.000 0.989 218 E CA 1.977 58.320 56.400 -0.096 0.000 0.800 218 E CB 0.106 29.763 29.700 -0.072 0.000 0.746 218 E HN 0.603 nan 8.360 nan 0.000 0.452 219 T N -4.533 109.939 114.554 -0.136 0.000 2.990 219 T HA 0.322 4.672 4.350 0.001 0.000 0.250 219 T C 1.496 176.131 174.700 -0.109 0.000 1.041 219 T CA 0.589 62.631 62.100 -0.097 0.000 1.010 219 T CB 0.769 69.592 68.868 -0.074 0.000 1.003 219 T HN 0.334 nan 8.240 nan 0.000 0.499 220 G N 1.693 110.358 108.800 -0.226 0.000 2.179 220 G HA2 -0.210 3.751 3.960 0.001 0.000 0.260 220 G HA3 -0.210 3.751 3.960 0.001 0.000 0.260 220 G C -0.325 174.519 174.900 -0.093 0.000 0.977 220 G CA 0.115 45.130 45.100 -0.141 0.000 0.641 220 G HN 0.600 nan 8.290 nan 0.000 0.533 221 D N 0.191 120.503 120.400 -0.148 0.000 2.372 221 D HA 0.484 5.125 4.640 0.001 0.000 0.243 221 D C 0.844 177.088 176.300 -0.093 0.000 1.121 221 D CA 0.244 54.177 54.000 -0.112 0.000 0.898 221 D CB 0.996 41.706 40.800 -0.150 0.000 1.202 221 D HN 0.322 nan 8.370 nan 0.000 0.428 222 I N 2.222 122.742 120.570 -0.084 0.000 2.378 222 I HA 0.140 4.310 4.170 0.001 0.000 0.291 222 I C 0.341 176.332 176.117 -0.210 0.000 0.992 222 I CA -0.636 60.618 61.300 -0.077 0.000 1.154 222 I CB 1.128 39.094 38.000 -0.056 0.000 1.315 222 I HN 0.149 nan 8.210 nan 0.000 0.448 223 H N 5.665 124.635 119.070 -0.166 0.000 2.502 223 H HA 0.448 5.005 4.556 0.001 0.000 0.338 223 H C -1.407 173.781 175.328 -0.233 0.000 1.155 223 H CA -0.413 55.571 56.048 -0.106 0.000 1.237 223 H CB 2.022 31.748 29.762 -0.060 0.000 1.534 223 H HN 0.391 nan 8.280 nan 0.000 0.523 224 Y N -1.173 119.208 120.300 0.136 0.000 2.442 224 Y HA 0.335 4.886 4.550 0.001 0.000 0.344 224 Y C 1.014 176.964 175.900 0.083 0.000 0.976 224 Y CA 0.086 58.243 58.100 0.096 0.000 1.040 224 Y CB 2.218 40.716 38.460 0.064 0.000 1.228 224 Y HN 0.987 nan 8.280 nan 0.000 0.451 225 G N 2.107 111.043 108.800 0.228 0.000 2.179 225 G HA2 -0.282 3.678 3.960 0.001 0.000 0.260 225 G HA3 -0.282 3.678 3.960 0.001 0.000 0.260 225 G C 0.051 175.004 174.900 0.087 0.000 0.977 225 G CA 0.348 45.529 45.100 0.136 0.000 0.641 225 G HN 0.630 nan 8.290 nan 0.000 0.533 226 R N -0.616 119.940 120.500 0.094 0.000 2.515 226 R HA 0.506 4.846 4.340 0.001 0.000 0.278 226 R C -1.282 175.026 176.300 0.013 0.000 1.107 226 R CA -0.607 55.529 56.100 0.060 0.000 0.945 226 R CB 1.727 32.082 30.300 0.092 0.000 1.219 226 R HN 0.156 nan 8.270 nan 0.000 0.434 227 V N 6.481 126.382 119.914 -0.022 0.000 2.318 227 V HA 0.334 4.455 4.120 0.001 0.000 0.271 227 V C -2.061 173.990 176.094 -0.071 0.000 1.030 227 V CA -1.964 60.291 62.300 -0.075 0.000 0.844 227 V CB 1.222 33.016 31.823 -0.049 0.000 1.015 227 V HN 0.713 nan 8.190 nan 0.000 0.460 228 P HA 0.134 nan 4.420 nan 0.000 0.269 228 P C -0.065 177.211 177.300 -0.039 0.000 1.215 228 P CA 0.001 63.059 63.100 -0.070 0.000 0.780 228 P CB 0.535 32.168 31.700 -0.112 0.000 0.898 229 A N 2.529 125.349 122.820 -0.001 0.000 2.540 229 A HA 0.390 4.711 4.320 0.001 0.000 0.239 229 A C 1.547 179.131 177.584 -0.001 0.000 1.061 229 A CA 0.820 52.864 52.037 0.013 0.000 0.758 229 A CB -1.474 17.545 19.000 0.031 0.000 0.991 229 A HN 0.898 nan 8.150 nan 0.000 0.502 230 G N 1.648 110.451 108.800 0.005 0.000 2.179 230 G HA2 -0.214 3.747 3.960 0.001 0.000 0.260 230 G HA3 -0.214 3.747 3.960 0.001 0.000 0.260 230 G C 0.474 175.366 174.900 -0.014 0.000 0.977 230 G CA 0.407 45.507 45.100 0.000 0.000 0.641 230 G HN 1.212 nan 8.290 nan 0.000 0.533 231 S N -0.371 115.313 115.700 -0.028 0.000 2.549 231 S HA 0.485 4.956 4.470 0.001 0.000 0.279 231 S C 0.518 175.103 174.600 -0.025 0.000 1.321 231 S CA -0.154 58.018 58.200 -0.046 0.000 1.054 231 S CB 1.996 65.147 63.200 -0.081 0.000 0.899 231 S HN 0.681 nan 8.310 nan 0.000 0.497 232 V N 4.369 124.266 119.914 -0.028 0.000 2.370 232 V HA 0.440 4.560 4.120 0.001 0.000 0.283 232 V C -0.253 175.829 176.094 -0.021 0.000 1.023 232 V CA -0.541 61.750 62.300 -0.014 0.000 0.857 232 V CB 1.290 33.103 31.823 -0.017 0.000 0.985 232 V HN 0.646 nan 8.190 nan 0.000 0.443 233 V N 5.857 125.766 119.914 -0.009 0.000 2.588 233 V HA 0.711 4.831 4.120 0.001 0.000 0.304 233 V C -0.187 175.902 176.094 -0.008 0.000 1.042 233 V CA -0.573 61.716 62.300 -0.018 0.000 0.877 233 V CB 1.977 33.786 31.823 -0.024 0.000 0.996 233 V HN 0.770 nan 8.190 nan 0.000 0.425 234 V N 1.299 121.204 119.914 -0.016 0.000 3.126 234 V HA 0.757 4.878 4.120 0.001 0.000 0.314 234 V C 0.003 176.079 176.094 -0.030 0.000 1.138 234 V CA -0.684 61.609 62.300 -0.011 0.000 1.034 234 V CB 2.101 33.922 31.823 -0.004 0.000 1.075 234 V HN 0.670 nan 8.190 nan 0.000 0.442 235 S N 0.604 116.298 115.700 -0.010 0.000 2.580 235 S HA 0.786 5.257 4.470 0.001 0.000 0.274 235 S C 0.347 174.899 174.600 -0.080 0.000 1.329 235 S CA 0.474 58.654 58.200 -0.033 0.000 1.036 235 S CB 0.899 64.192 63.200 0.156 0.000 0.919 235 S HN 1.528 nan 8.310 nan 0.000 0.515 236 G N 1.933 110.602 108.800 -0.218 0.000 2.706 236 G HA2 0.532 4.493 3.960 0.001 0.000 0.307 236 G HA3 0.532 4.493 3.960 0.001 0.000 0.307 236 G C -1.610 173.157 174.900 -0.221 0.000 1.307 236 G CA -0.695 44.313 45.100 -0.154 0.000 0.790 236 G HN 0.619 nan 8.290 nan 0.000 0.503 237 N N -1.131 117.479 118.700 -0.149 0.000 2.416 237 N HA 0.544 5.285 4.740 0.001 0.000 0.276 237 N C -1.536 173.870 175.510 -0.173 0.000 1.261 237 N CA -0.604 52.368 53.050 -0.130 0.000 0.790 237 N CB 2.777 41.237 38.487 -0.044 0.000 1.554 237 N HN 0.230 nan 8.380 nan 0.000 0.481 238 L N 2.137 123.254 121.223 -0.178 0.000 2.329 238 L HA 0.552 4.892 4.340 0.001 0.000 0.279 238 L C -2.182 174.575 176.870 -0.187 0.000 1.014 238 L CA -1.736 52.963 54.840 -0.235 0.000 0.814 238 L CB 2.038 43.931 42.059 -0.277 0.000 1.257 238 L HN 0.312 nan 8.230 nan 0.000 0.424 239 P HA 0.122 nan 4.420 nan 0.000 0.274 239 P C -0.590 176.543 177.300 -0.278 0.000 1.231 239 P CA -0.442 62.529 63.100 -0.216 0.000 0.790 239 P CB 1.290 32.889 31.700 -0.168 0.000 0.951 240 S N 1.663 117.088 115.700 -0.459 0.000 2.614 240 S HA 0.154 4.625 4.470 0.001 0.000 0.265 240 S C 1.283 175.723 174.600 -0.266 0.000 1.303 240 S CA -0.454 57.444 58.200 -0.503 0.000 1.000 240 S CB 0.651 63.180 63.200 -1.118 0.000 0.935 240 S HN 0.344 nan 8.310 nan 0.000 0.551 241 K N 0.896 121.198 120.400 -0.164 0.000 2.063 241 K HA -0.158 4.163 4.320 0.001 0.000 0.208 241 K C 1.588 178.143 176.600 -0.074 0.000 1.048 241 K CA 1.915 58.150 56.287 -0.088 0.000 0.928 241 K CB -0.593 31.883 32.500 -0.040 0.000 0.713 241 K HN 0.884 nan 8.250 nan 0.000 0.442 242 D N -0.575 119.785 120.400 -0.066 0.000 2.310 242 D HA -0.063 4.577 4.640 0.001 0.000 0.212 242 D C 1.232 177.505 176.300 -0.045 0.000 0.965 242 D CA 1.109 55.094 54.000 -0.025 0.000 0.879 242 D CB -0.284 40.538 40.800 0.036 0.000 0.921 242 D HN 0.343 nan 8.370 nan 0.000 0.510 243 G N 0.331 109.065 108.800 -0.110 0.000 2.162 243 G HA2 -0.402 3.559 3.960 0.001 0.000 0.260 243 G HA3 -0.402 3.559 3.960 0.001 0.000 0.260 243 G C 1.026 175.890 174.900 -0.061 0.000 0.976 243 G CA 0.574 45.615 45.100 -0.098 0.000 0.655 243 G HN 0.482 nan 8.290 nan 0.000 0.533 244 K N -1.053 119.334 120.400 -0.021 0.000 2.365 244 K HA 0.295 4.616 4.320 0.001 0.000 0.197 244 K C 0.771 177.480 176.600 0.181 0.000 1.042 244 K CA 1.244 57.591 56.287 0.099 0.000 0.987 244 K CB 0.152 32.759 32.500 0.179 0.000 0.779 244 K HN 0.841 nan 8.250 nan 0.000 0.484 245 Y N -2.131 118.169 120.300 -0.001 0.000 2.725 245 Y HA 0.474 5.025 4.550 0.001 0.000 0.333 245 Y C -1.037 174.861 175.900 -0.002 0.000 1.242 245 Y CA -1.744 56.357 58.100 0.002 0.000 1.059 245 Y CB 0.877 39.341 38.460 0.007 0.000 1.306 245 Y HN -0.125 nan 8.280 nan 0.000 0.454 246 S N 1.119 116.857 115.700 0.062 0.000 2.627 246 S HA 0.879 5.350 4.470 0.001 0.000 0.283 246 S C -1.680 173.011 174.600 0.152 0.000 1.127 246 S CA -0.927 57.255 58.200 -0.030 0.000 0.863 246 S CB 1.963 65.134 63.200 -0.049 0.000 1.121 246 S HN 0.839 nan 8.310 nan 0.000 0.479 247 L N 1.392 122.673 121.223 0.096 0.000 2.341 247 L HA 0.531 4.872 4.340 0.001 0.000 0.267 247 L C -0.713 176.228 176.870 0.118 0.000 1.009 247 L CA -1.183 53.752 54.840 0.159 0.000 0.819 247 L CB 1.418 43.589 42.059 0.186 0.000 1.323 247 L HN 0.859 nan 8.230 nan 0.000 0.425 248 Y N 2.159 122.499 120.300 0.066 0.000 2.702 248 Y HA 0.230 4.780 4.550 0.001 0.000 0.336 248 Y C 0.206 176.139 175.900 0.055 0.000 1.235 248 Y CA -0.148 57.992 58.100 0.065 0.000 1.492 248 Y CB 0.592 39.106 38.460 0.089 0.000 1.308 248 Y HN 0.761 nan 8.280 nan 0.000 0.589 249 C N 3.613 122.438 119.300 -0.792 0.000 3.318 249 C HA 0.939 5.399 4.460 0.001 0.000 0.322 249 C C -0.475 174.089 174.990 -0.709 0.000 1.398 249 C CA -0.768 57.928 59.018 -0.537 0.000 1.339 249 C CB 0.749 28.348 27.740 -0.235 0.000 1.668 249 C HN 1.186 nan 8.230 nan 0.000 0.462 250 A N 0.652 123.301 122.820 -0.286 0.000 2.303 250 A HA 0.806 5.127 4.320 0.001 0.000 0.317 250 A C -0.638 176.899 177.584 -0.079 0.000 1.149 250 A CA -0.450 51.491 52.037 -0.160 0.000 0.822 250 A CB 0.636 19.611 19.000 -0.041 0.000 1.131 250 A HN 1.585 nan 8.150 nan 0.000 0.493 251 V N 2.998 122.882 119.914 -0.049 0.000 2.531 251 V HA 0.292 4.412 4.120 0.001 0.000 0.301 251 V C -0.350 175.732 176.094 -0.020 0.000 1.034 251 V CA -0.208 62.101 62.300 0.016 0.000 0.865 251 V CB 1.544 33.397 31.823 0.050 0.000 0.995 251 V HN 0.746 nan 8.190 nan 0.000 0.424 252 I N 5.270 125.812 120.570 -0.047 0.000 2.363 252 I HA 0.116 4.286 4.170 0.001 0.000 0.292 252 I C 1.088 177.169 176.117 -0.060 0.000 1.075 252 I CA 0.062 61.318 61.300 -0.074 0.000 1.333 252 I CB 1.275 39.200 38.000 -0.125 0.000 1.415 252 I HN 0.648 nan 8.210 nan 0.000 0.502 253 V N 2.290 122.180 119.914 -0.040 0.000 3.644 253 V HA 0.325 4.446 4.120 0.001 0.000 0.267 253 V C 0.510 176.585 176.094 -0.032 0.000 1.277 253 V CA 0.274 62.557 62.300 -0.028 0.000 1.096 253 V CB -0.399 31.415 31.823 -0.014 0.000 0.828 253 V HN 0.740 nan 8.190 nan 0.000 0.446 254 K N 0.613 120.991 120.400 -0.037 0.000 2.568 254 K HA 0.571 4.891 4.320 0.001 0.000 0.273 254 K C -1.697 174.881 176.600 -0.037 0.000 0.951 254 K CA -0.674 55.593 56.287 -0.033 0.000 0.854 254 K CB 2.399 34.883 32.500 -0.026 0.000 1.424 254 K HN 0.240 nan 8.250 nan 0.000 0.427 255 K N 2.150 122.530 120.400 -0.033 0.000 2.463 255 K HA 0.408 4.729 4.320 0.001 0.000 0.255 255 K C -1.234 175.353 176.600 -0.021 0.000 0.942 255 K CA -0.878 55.390 56.287 -0.031 0.000 0.814 255 K CB 2.327 34.807 32.500 -0.034 0.000 1.122 255 K HN 0.161 nan 8.250 nan 0.000 0.425 256 V N 2.703 122.607 119.914 -0.017 0.000 2.435 256 V HA 0.162 4.283 4.120 0.001 0.000 0.290 256 V C -0.165 175.926 176.094 -0.006 0.000 1.030 256 V CA -0.920 61.373 62.300 -0.011 0.000 0.881 256 V CB 1.490 33.308 31.823 -0.008 0.000 0.983 256 V HN 0.686 nan 8.190 nan 0.000 0.445 257 D N 2.660 123.057 120.400 -0.004 0.000 2.368 257 D HA 0.313 4.953 4.640 0.001 0.000 0.240 257 D C 1.188 177.490 176.300 0.004 0.000 1.169 257 D CA 0.429 54.429 54.000 -0.001 0.000 0.906 257 D CB 1.199 41.998 40.800 -0.001 0.000 1.187 257 D HN 0.593 nan 8.370 nan 0.000 0.435 258 A N 2.053 124.877 122.820 0.006 0.000 1.903 258 A HA -0.262 4.059 4.320 0.001 0.000 0.219 258 A C 1.692 179.281 177.584 0.009 0.000 1.191 258 A CA 1.670 53.713 52.037 0.010 0.000 0.638 258 A CB -0.431 18.575 19.000 0.010 0.000 0.823 258 A HN 0.449 nan 8.150 nan 0.000 0.451 259 K N -1.039 119.365 120.400 0.007 0.000 2.643 259 K HA 0.015 4.335 4.320 0.001 0.000 0.193 259 K C 1.136 177.739 176.600 0.005 0.000 1.027 259 K CA 1.168 57.459 56.287 0.006 0.000 1.033 259 K CB -0.118 32.385 32.500 0.004 0.000 0.827 259 K HN 0.573 nan 8.250 nan 0.000 0.500 260 T N -2.145 112.413 114.554 0.006 0.000 3.259 260 T HA 0.147 4.497 4.350 0.001 0.000 0.287 260 T C 0.152 174.855 174.700 0.006 0.000 0.874 260 T CA -0.461 61.641 62.100 0.004 0.000 0.878 260 T CB 0.149 69.016 68.868 -0.001 0.000 1.223 260 T HN -0.008 nan 8.240 nan 0.000 0.630 266 I N 1.689 122.141 120.570 -0.197 0.000 2.127 266 I HA -0.184 3.986 4.170 0.001 0.000 0.241 266 I C 2.423 178.398 176.117 -0.237 0.000 1.075 266 I CA 1.352 62.460 61.300 -0.319 0.000 1.334 266 I CB -0.833 36.759 38.000 -0.680 0.000 1.040 266 I HN 0.712 nan 8.210 nan 0.000 0.405 267 N N 0.452 119.038 118.700 -0.190 0.000 2.244 267 N HA -0.218 4.522 4.740 0.001 0.000 0.183 267 N C 1.887 177.347 175.510 -0.084 0.000 1.016 267 N CA 0.868 53.845 53.050 -0.122 0.000 0.866 267 N CB 0.167 38.599 38.487 -0.091 0.000 0.980 267 N HN 0.417 nan 8.380 nan 0.000 0.430 268 E N 0.648 120.801 120.200 -0.078 0.000 2.106 268 E HA -0.127 4.223 4.350 0.001 0.000 0.192 268 E C 2.151 178.720 176.600 -0.052 0.000 0.984 268 E CA 0.478 56.845 56.400 -0.055 0.000 0.806 268 E CB 0.125 29.797 29.700 -0.048 0.000 0.750 268 E HN 0.375 nan 8.360 nan 0.000 0.458 269 L N 0.417 121.601 121.223 -0.065 0.000 2.027 269 L HA -0.199 4.142 4.340 0.001 0.000 0.206 269 L C 2.413 179.254 176.870 -0.047 0.000 1.074 269 L CA 0.541 55.349 54.840 -0.054 0.000 0.745 269 L CB -0.314 41.708 42.059 -0.062 0.000 0.898 269 L HN 0.257 nan 8.230 nan 0.000 0.433 270 L N -0.284 120.905 121.223 -0.057 0.000 2.141 270 L HA -0.150 4.190 4.340 0.001 0.000 0.209 270 L C 2.659 179.510 176.870 -0.031 0.000 1.094 270 L CA 1.531 56.347 54.840 -0.041 0.000 0.763 270 L CB -1.225 40.806 42.059 -0.046 0.000 0.908 270 L HN 0.237 nan 8.230 nan 0.000 0.437 271 R N -0.460 120.020 120.500 -0.034 0.000 2.091 271 R HA -0.111 4.230 4.340 0.001 0.000 0.238 271 R C 0.808 177.096 176.300 -0.020 0.000 1.136 271 R CA 1.504 57.589 56.100 -0.025 0.000 0.959 271 R CB -0.439 29.845 30.300 -0.027 0.000 0.856 271 R HN 0.297 nan 8.270 nan 0.000 0.437 272 T N 1.002 115.542 114.554 -0.022 0.000 4.309 272 T HA 0.233 4.584 4.350 0.001 0.000 0.242 272 T C 0.185 174.875 174.700 -0.016 0.000 1.142 272 T CA 0.125 62.214 62.100 -0.018 0.000 1.042 272 T CB -0.422 68.434 68.868 -0.020 0.000 1.366 272 T HN 0.124 nan 8.240 nan 0.000 0.942 273 I N 0.823 121.385 120.570 -0.013 0.000 2.947 273 I HA 0.380 4.550 4.170 0.001 0.000 0.314 273 I C -0.701 175.412 176.117 -0.007 0.000 1.028 273 I CA -0.353 60.941 61.300 -0.010 0.000 1.077 273 I CB 1.361 39.356 38.000 -0.009 0.000 1.274 273 I HN 0.371 nan 8.210 nan 0.000 0.485 274 D N 0.000 120.398 120.400 -0.004 0.000 6.856 274 D HA 0.000 4.640 4.640 0.001 0.000 0.175 274 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 274 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 274 D HN 0.000 nan 8.370 nan 0.000 0.683