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 2a4k_1_B DATA FIRST_RESID 3 DATA SEQUENCE RLSGKTILVT GAASGIGRAA LDLFAREGAS LVAVDREERL LAEAVAALEA DATA SEQUENCE EAIAVVADVS DPKAVEAVFA EALEEFGRLH GVAHFAGVAX XXXXXXXXXX DATA SEQUENCE XWEKVLRVNL TGSFLVARKA GEVLEEGGSL VLTGXXXXXX XXXXXXXXXX DATA SEQUENCE KLGVVGLART LALELARKGV RVNVLLPGLI QXXXXXXXXX XAWEQEVGAS DATA SEQUENCE PLGRAGRPEE VAQAALFLLS EESAYITGQA LYVDGGRSIV 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.267 176.300 -0.055 0.000 0.893 3 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 3 R CB 0.000 30.307 30.300 0.012 0.000 0.687 4 L N 1.176 122.361 121.223 -0.063 0.000 2.959 4 L HA 0.385 4.725 4.340 -0.000 0.000 0.259 4 L C -0.143 176.658 176.870 -0.116 0.000 1.185 4 L CA -0.088 54.685 54.840 -0.112 0.000 0.998 4 L CB 1.398 43.372 42.059 -0.141 0.000 1.337 4 L HN -0.034 nan 8.230 nan 0.000 0.555 5 S N 0.686 116.334 115.700 -0.087 0.000 2.563 5 S HA 0.226 4.696 4.470 -0.000 0.000 0.294 5 S C 1.307 175.829 174.600 -0.131 0.000 1.279 5 S CA 1.015 59.163 58.200 -0.087 0.000 1.069 5 S CB 0.721 63.886 63.200 -0.059 0.000 0.828 5 S HN 0.687 nan 8.310 nan 0.000 0.497 6 G N 2.919 111.637 108.800 -0.137 0.000 2.199 6 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 6 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 6 G C -0.117 174.599 174.900 -0.307 0.000 0.982 6 G CA 0.201 45.196 45.100 -0.176 0.000 0.632 6 G HN 0.604 nan 8.290 nan 0.000 0.529 7 K N 0.775 120.980 120.400 -0.325 0.000 2.123 7 K HA 0.598 4.918 4.320 -0.000 0.000 0.259 7 K C -0.468 176.028 176.600 -0.173 0.000 0.960 7 K CA -0.319 55.717 56.287 -0.419 0.000 0.872 7 K CB 1.445 33.742 32.500 -0.339 0.000 1.079 7 K HN 0.073 nan 8.250 nan 0.000 0.440 8 T N 3.131 117.728 114.554 0.072 0.000 2.758 8 T HA 0.410 4.760 4.350 -0.000 0.000 0.285 8 T C -0.268 174.441 174.700 0.015 0.000 0.981 8 T CA -0.661 61.416 62.100 -0.039 0.000 0.965 8 T CB 0.409 69.264 68.868 -0.022 0.000 0.927 8 T HN 0.249 nan 8.240 nan 0.000 0.448 9 I N 3.866 124.412 120.570 -0.039 0.000 2.406 9 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 9 I C -0.121 176.016 176.117 0.033 0.000 0.999 9 I CA -1.073 60.224 61.300 -0.005 0.000 1.124 9 I CB 1.489 39.469 38.000 -0.033 0.000 1.289 9 I HN 0.551 nan 8.210 nan 0.000 0.441 10 L N 7.084 128.315 121.223 0.014 0.000 2.305 10 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 10 L C -0.687 176.210 176.870 0.045 0.000 1.085 10 L CA -0.318 54.510 54.840 -0.021 0.000 0.813 10 L CB 1.155 43.099 42.059 -0.193 0.000 1.157 10 L HN 0.346 nan 8.230 nan 0.000 0.436 11 V N 3.630 123.593 119.914 0.083 0.000 2.376 11 V HA 0.332 4.452 4.120 -0.000 0.000 0.287 11 V C 0.286 176.456 176.094 0.126 0.000 1.015 11 V CA -0.578 61.816 62.300 0.155 0.000 0.834 11 V CB 1.470 33.436 31.823 0.237 0.000 1.001 11 V HN 0.865 nan 8.190 nan 0.000 0.428 12 T N 0.786 115.422 114.554 0.136 0.000 2.899 12 T HA 0.570 4.920 4.350 -0.000 0.000 0.284 12 T C 1.082 175.860 174.700 0.129 0.000 1.004 12 T CA 0.355 62.532 62.100 0.129 0.000 1.043 12 T CB 1.465 70.460 68.868 0.211 0.000 1.013 12 T HN 1.922 nan 8.240 nan 0.000 0.518 13 G N 0.567 109.416 108.800 0.081 0.000 2.249 13 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.273 13 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.273 13 G C 0.871 175.812 174.900 0.068 0.000 1.036 13 G CA 0.141 45.282 45.100 0.067 0.000 0.824 13 G HN 1.509 nan 8.290 nan 0.000 0.504 14 A N -0.890 121.969 122.820 0.066 0.000 2.168 14 A HA 0.541 4.861 4.320 -0.000 0.000 0.215 14 A C 2.520 180.097 177.584 -0.011 0.000 1.152 14 A CA 1.733 53.793 52.037 0.038 0.000 0.716 14 A CB -0.199 18.833 19.000 0.053 0.000 0.794 14 A HN 1.740 nan 8.150 nan 0.000 0.465 15 A N 0.181 122.997 122.820 -0.008 0.000 2.178 15 A HA 0.298 4.618 4.320 -0.000 0.000 0.211 15 A C 1.547 179.107 177.584 -0.040 0.000 1.157 15 A CA 0.734 52.758 52.037 -0.022 0.000 0.780 15 A CB -0.606 18.389 19.000 -0.010 0.000 0.828 15 A HN 0.732 nan 8.150 nan 0.000 0.476 16 S N -0.989 114.683 115.700 -0.047 0.000 2.589 16 S HA 0.399 4.869 4.470 -0.000 0.000 0.265 16 S C 1.478 176.013 174.600 -0.108 0.000 1.342 16 S CA 0.011 58.171 58.200 -0.066 0.000 1.005 16 S CB 0.886 64.049 63.200 -0.061 0.000 0.909 16 S HN 0.617 nan 8.310 nan 0.000 0.555 17 G N 1.241 109.979 108.800 -0.104 0.000 2.631 17 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 17 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 17 G C 1.234 176.018 174.900 -0.194 0.000 1.214 17 G CA 1.318 46.345 45.100 -0.122 0.000 0.785 17 G HN 0.767 nan 8.290 nan 0.000 0.596 18 I N 1.319 121.736 120.570 -0.255 0.000 2.226 18 I HA -0.089 4.081 4.170 -0.000 0.000 0.245 18 I C 3.140 178.855 176.117 -0.670 0.000 1.100 18 I CA 0.995 62.029 61.300 -0.443 0.000 1.374 18 I CB -0.643 37.061 38.000 -0.493 0.000 1.057 18 I HN 0.276 nan 8.210 nan 0.000 0.413 19 G N 0.515 108.990 108.800 -0.541 0.000 2.476 19 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 19 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 19 G C 1.834 176.569 174.900 -0.275 0.000 1.164 19 G CA 0.795 45.674 45.100 -0.368 0.000 0.768 19 G HN 0.271 nan 8.290 nan 0.000 0.560 20 R N 0.221 120.589 120.500 -0.219 0.000 2.075 20 R HA 0.072 4.412 4.340 -0.000 0.000 0.232 20 R C 3.021 179.195 176.300 -0.210 0.000 1.126 20 R CA 1.168 57.166 56.100 -0.170 0.000 0.963 20 R CB -0.310 29.918 30.300 -0.120 0.000 0.858 20 R HN 0.330 nan 8.270 nan 0.000 0.435 21 A N 0.696 123.368 122.820 -0.247 0.000 1.933 21 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 21 A C 2.282 179.661 177.584 -0.343 0.000 1.175 21 A CA 1.737 53.629 52.037 -0.241 0.000 0.628 21 A CB -0.671 18.201 19.000 -0.213 0.000 0.814 21 A HN 0.492 nan 8.150 nan 0.000 0.444 22 A N -0.024 122.492 122.820 -0.506 0.000 1.858 22 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 22 A C 2.163 179.154 177.584 -0.989 0.000 1.190 22 A CA 1.542 53.026 52.037 -0.921 0.000 0.617 22 A CB -0.769 17.767 19.000 -0.773 0.000 0.827 22 A HN 0.476 nan 8.150 nan 0.000 0.443 23 L N -0.427 120.510 121.223 -0.477 0.000 2.021 23 L HA -0.279 4.061 4.340 -0.000 0.000 0.215 23 L C 2.561 179.339 176.870 -0.154 0.000 1.074 23 L CA 2.069 56.778 54.840 -0.218 0.000 0.760 23 L CB -0.672 41.328 42.059 -0.099 0.000 0.889 23 L HN 0.546 nan 8.230 nan 0.000 0.433 24 D N 0.091 120.391 120.400 -0.166 0.000 2.097 24 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 24 D C 2.200 178.463 176.300 -0.062 0.000 0.984 24 D CA 1.178 55.123 54.000 -0.092 0.000 0.826 24 D CB 0.209 40.956 40.800 -0.088 0.000 0.973 24 D HN 0.167 nan 8.370 nan 0.000 0.460 25 L N 0.474 121.631 121.223 -0.111 0.000 2.027 25 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 25 L C 2.188 179.167 176.870 0.183 0.000 1.074 25 L CA 1.487 56.331 54.840 0.006 0.000 0.745 25 L CB -0.929 41.129 42.059 -0.003 0.000 0.898 25 L HN -0.062 nan 8.230 nan 0.000 0.433 26 F N 0.274 120.237 119.950 0.022 0.000 2.171 26 F HA -0.088 4.439 4.527 -0.000 0.000 0.300 26 F C 2.628 178.425 175.800 -0.005 0.000 1.090 26 F CA 0.665 58.674 58.000 0.015 0.000 1.293 26 F CB -1.948 37.067 39.000 0.025 0.000 1.013 26 F HN 0.226 nan 8.300 nan 0.000 0.486 27 A N 0.528 123.445 122.820 0.162 0.000 1.877 27 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 27 A C 2.381 179.999 177.584 0.057 0.000 1.186 27 A CA 1.501 53.585 52.037 0.078 0.000 0.620 27 A CB -0.733 18.293 19.000 0.042 0.000 0.822 27 A HN 0.307 nan 8.150 nan 0.000 0.443 28 R N -0.325 120.209 120.500 0.057 0.000 2.152 28 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 28 R C 0.995 177.324 176.300 0.047 0.000 1.117 28 R CA 1.141 57.266 56.100 0.042 0.000 0.981 28 R CB -0.113 30.209 30.300 0.036 0.000 0.870 28 R HN 0.482 nan 8.270 nan 0.000 0.451 29 E N -0.478 119.765 120.200 0.072 0.000 2.465 29 E HA 0.065 4.415 4.350 -0.000 0.000 0.191 29 E C 0.888 177.499 176.600 0.019 0.000 1.053 29 E CA 0.509 56.941 56.400 0.053 0.000 0.869 29 E CB 0.967 30.715 29.700 0.081 0.000 0.977 29 E HN 0.532 nan 8.360 nan 0.000 0.483 30 G N 1.096 109.906 108.800 0.016 0.000 2.159 30 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.227 30 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.227 30 G C 0.478 175.353 174.900 -0.042 0.000 0.986 30 G CA 0.086 45.177 45.100 -0.015 0.000 0.651 30 G HN 0.482 nan 8.290 nan 0.000 0.523 31 A N -0.025 122.779 122.820 -0.027 0.000 2.322 31 A HA 0.798 5.118 4.320 -0.000 0.000 0.269 31 A C 0.697 178.224 177.584 -0.095 0.000 1.094 31 A CA 0.746 52.742 52.037 -0.068 0.000 0.807 31 A CB 0.738 19.719 19.000 -0.031 0.000 1.047 31 A HN 0.977 nan 8.150 nan 0.000 0.487 32 S N 0.079 115.651 115.700 -0.213 0.000 2.565 32 S HA 0.673 5.143 4.470 -0.000 0.000 0.290 32 S C -0.585 173.811 174.600 -0.341 0.000 1.150 32 S CA -0.319 57.646 58.200 -0.391 0.000 1.058 32 S CB 0.674 63.381 63.200 -0.822 0.000 1.032 32 S HN 0.510 nan 8.310 nan 0.000 0.510 33 L N 2.228 123.321 121.223 -0.216 0.000 2.408 33 L HA 0.606 4.946 4.340 -0.000 0.000 0.268 33 L C -1.201 175.758 176.870 0.148 0.000 0.986 33 L CA -0.878 53.963 54.840 0.002 0.000 0.820 33 L CB 2.041 44.143 42.059 0.071 0.000 1.303 33 L HN 0.326 nan 8.230 nan 0.000 0.411 34 V N 2.377 122.371 119.914 0.134 0.000 2.304 34 V HA 0.554 4.674 4.120 -0.000 0.000 0.278 34 V C 0.240 176.374 176.094 0.066 0.000 1.018 34 V CA -0.536 61.842 62.300 0.129 0.000 0.814 34 V CB 1.320 33.196 31.823 0.089 0.000 1.021 34 V HN 0.797 nan 8.190 nan 0.000 0.440 35 A N 5.359 128.220 122.820 0.068 0.000 2.260 35 A HA 0.803 5.123 4.320 -0.000 0.000 0.308 35 A C -0.485 177.120 177.584 0.034 0.000 1.254 35 A CA -0.379 51.691 52.037 0.055 0.000 0.874 35 A CB 0.862 19.893 19.000 0.051 0.000 1.153 35 A HN 0.658 nan 8.150 nan 0.000 0.527 36 V N 3.351 123.286 119.914 0.035 0.000 2.540 36 V HA 0.641 4.761 4.120 -0.000 0.000 0.302 36 V C -0.623 175.496 176.094 0.041 0.000 1.035 36 V CA -0.541 61.775 62.300 0.027 0.000 0.873 36 V CB 1.750 33.579 31.823 0.010 0.000 0.992 36 V HN 0.994 nan 8.190 nan 0.000 0.428 37 D N 1.868 122.288 120.400 0.034 0.000 2.648 37 D HA 0.222 4.862 4.640 -0.000 0.000 0.244 37 D C 0.686 177.004 176.300 0.029 0.000 1.244 37 D CA -0.347 53.673 54.000 0.033 0.000 0.772 37 D CB 2.544 43.358 40.800 0.025 0.000 1.379 37 D HN 0.314 nan 8.370 nan 0.000 0.428 38 R N 0.821 121.339 120.500 0.029 0.000 2.200 38 R HA 0.093 4.433 4.340 -0.000 0.000 0.208 38 R C 0.645 176.956 176.300 0.019 0.000 1.033 38 R CA 0.655 56.771 56.100 0.026 0.000 1.000 38 R CB -0.780 29.538 30.300 0.029 0.000 0.906 38 R HN 0.368 nan 8.270 nan 0.000 0.462 39 E N 1.532 121.741 120.200 0.015 0.000 1.941 39 E HA 0.121 4.471 4.350 -0.000 0.000 0.275 39 E C 0.817 177.422 176.600 0.008 0.000 1.113 39 E CA 0.037 56.442 56.400 0.010 0.000 0.878 39 E CB 0.651 30.355 29.700 0.006 0.000 1.070 39 E HN 0.529 nan 8.360 nan 0.000 0.399 40 E N 3.589 123.794 120.200 0.008 0.000 2.049 40 E HA -0.348 4.002 4.350 -0.000 0.000 0.198 40 E C 2.085 178.687 176.600 0.005 0.000 1.007 40 E CA 2.057 58.462 56.400 0.007 0.000 0.809 40 E CB 0.113 29.817 29.700 0.007 0.000 0.749 40 E HN 0.530 nan 8.360 nan 0.000 0.450 41 R N 0.709 121.210 120.500 0.003 0.000 2.080 41 R HA -0.124 4.216 4.340 -0.000 0.000 0.236 41 R C 2.383 178.682 176.300 -0.001 0.000 1.137 41 R CA 1.875 57.976 56.100 0.001 0.000 0.943 41 R CB -1.629 28.671 30.300 0.000 0.000 0.846 41 R HN 0.234 nan 8.270 nan 0.000 0.431 42 L N -0.149 121.073 121.223 -0.002 0.000 2.109 42 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 42 L C 2.728 179.594 176.870 -0.006 0.000 1.086 42 L CA 0.869 55.705 54.840 -0.006 0.000 0.760 42 L CB -0.400 41.654 42.059 -0.009 0.000 0.910 42 L HN 0.338 nan 8.230 nan 0.000 0.437 43 L N 0.385 121.607 121.223 -0.001 0.000 2.093 43 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 43 L C 2.643 179.515 176.870 0.004 0.000 1.085 43 L CA 1.848 56.689 54.840 0.002 0.000 0.755 43 L CB -0.591 41.473 42.059 0.008 0.000 0.904 43 L HN 0.142 nan 8.230 nan 0.000 0.435 44 A N -0.857 121.965 122.820 0.004 0.000 1.933 44 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 44 A C 2.140 179.726 177.584 0.003 0.000 1.175 44 A CA 1.670 53.710 52.037 0.005 0.000 0.628 44 A CB -0.480 18.523 19.000 0.004 0.000 0.814 44 A HN 0.545 nan 8.150 nan 0.000 0.444 45 E N -0.053 120.146 120.200 -0.001 0.000 2.046 45 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 45 E C 2.405 179.001 176.600 -0.006 0.000 0.982 45 E CA 1.131 57.529 56.400 -0.004 0.000 0.800 45 E CB -0.704 28.992 29.700 -0.007 0.000 0.756 45 E HN 0.555 nan 8.360 nan 0.000 0.449 46 A N 1.257 124.072 122.820 -0.009 0.000 1.908 46 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 46 A C 2.589 180.169 177.584 -0.007 0.000 1.181 46 A CA 1.704 53.733 52.037 -0.014 0.000 0.627 46 A CB -0.651 18.338 19.000 -0.019 0.000 0.818 46 A HN 0.139 nan 8.150 nan 0.000 0.445 47 V N -0.590 119.326 119.914 0.004 0.000 2.488 47 V HA -0.095 4.025 4.120 -0.000 0.000 0.246 47 V C 2.988 179.091 176.094 0.015 0.000 1.046 47 V CA 1.425 63.734 62.300 0.015 0.000 1.053 47 V CB -1.011 30.828 31.823 0.026 0.000 0.679 47 V HN 0.607 nan 8.190 nan 0.000 0.458 48 A N 0.413 123.239 122.820 0.010 0.000 1.948 48 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 48 A C 2.347 179.935 177.584 0.007 0.000 1.177 48 A CA 2.169 54.212 52.037 0.009 0.000 0.636 48 A CB -0.665 18.338 19.000 0.005 0.000 0.815 48 A HN 0.581 nan 8.150 nan 0.000 0.449 49 A N -0.755 122.066 122.820 0.002 0.000 2.066 49 A HA 0.288 4.608 4.320 -0.000 0.000 0.218 49 A C 1.049 178.633 177.584 0.001 0.000 1.157 49 A CA 0.167 52.203 52.037 -0.002 0.000 0.670 49 A CB -0.460 18.534 19.000 -0.009 0.000 0.804 49 A HN 0.464 nan 8.150 nan 0.000 0.453 50 L N -0.016 121.211 121.223 0.006 0.000 2.461 50 L HA 0.378 4.718 4.340 -0.000 0.000 0.272 50 L C 0.967 177.846 176.870 0.015 0.000 1.197 50 L CA 0.208 55.054 54.840 0.010 0.000 0.836 50 L CB 0.450 42.520 42.059 0.018 0.000 1.105 50 L HN 0.405 nan 8.230 nan 0.000 0.477 51 E N 2.751 122.960 120.200 0.015 0.000 2.884 51 E HA 0.645 4.995 4.350 -0.000 0.000 0.221 51 E C -0.307 176.306 176.600 0.021 0.000 1.137 51 E CA 0.151 56.562 56.400 0.017 0.000 1.160 51 E CB 1.016 30.723 29.700 0.012 0.000 1.385 51 E HN 0.753 nan 8.360 nan 0.000 0.442 52 A N 0.527 123.364 122.820 0.028 0.000 2.601 52 A HA 0.635 4.955 4.320 -0.000 0.000 0.291 52 A C -0.881 176.734 177.584 0.050 0.000 1.075 52 A CA -0.835 51.219 52.037 0.030 0.000 0.671 52 A CB 0.873 19.889 19.000 0.025 0.000 1.277 52 A HN 0.328 nan 8.150 nan 0.000 0.417 53 E N 0.457 120.689 120.200 0.053 0.000 2.238 53 E HA 0.410 4.760 4.350 -0.000 0.000 0.264 53 E C 0.026 176.725 176.600 0.166 0.000 1.136 53 E CA 0.416 56.893 56.400 0.128 0.000 0.929 53 E CB 0.641 30.423 29.700 0.136 0.000 1.010 53 E HN 0.872 nan 8.360 nan 0.000 0.440 54 A N 3.928 126.879 122.820 0.219 0.000 2.549 54 A HA 0.680 5.000 4.320 -0.000 0.000 0.297 54 A C -0.649 177.056 177.584 0.202 0.000 1.061 54 A CA -0.832 51.334 52.037 0.216 0.000 0.690 54 A CB 1.046 20.113 19.000 0.111 0.000 1.287 54 A HN 0.619 nan 8.150 nan 0.000 0.402 55 I N -1.158 119.532 120.570 0.200 0.000 2.740 55 I HA 0.930 5.100 4.170 -0.000 0.000 0.303 55 I C -0.086 176.073 176.117 0.071 0.000 1.044 55 I CA -1.113 60.243 61.300 0.095 0.000 1.064 55 I CB 2.328 40.344 38.000 0.027 0.000 1.249 55 I HN 0.755 nan 8.210 nan 0.000 0.433 56 A N 4.612 127.454 122.820 0.038 0.000 2.318 56 A HA 0.792 5.112 4.320 -0.000 0.000 0.324 56 A C -0.788 176.805 177.584 0.014 0.000 1.170 56 A CA -0.595 51.459 52.037 0.027 0.000 0.810 56 A CB 1.466 20.479 19.000 0.021 0.000 1.198 56 A HN 0.591 nan 8.150 nan 0.000 0.484 57 V N 3.551 123.472 119.914 0.012 0.000 2.409 57 V HA 0.235 4.355 4.120 -0.000 0.000 0.290 57 V C -0.163 175.937 176.094 0.010 0.000 1.017 57 V CA -0.638 61.664 62.300 0.004 0.000 0.841 57 V CB 1.396 33.213 31.823 -0.009 0.000 1.003 57 V HN 0.650 nan 8.190 nan 0.000 0.426 58 V N 4.563 124.484 119.914 0.011 0.000 2.479 58 V HA 0.705 4.825 4.120 -0.000 0.000 0.281 58 V C 0.603 176.709 176.094 0.020 0.000 1.031 58 V CA 0.675 62.984 62.300 0.015 0.000 1.038 58 V CB 0.643 32.474 31.823 0.013 0.000 0.981 58 V HN 1.107 nan 8.190 nan 0.000 0.478 59 A N 4.192 127.029 122.820 0.028 0.000 2.608 59 A HA 0.619 4.939 4.320 -0.000 0.000 0.292 59 A C -1.393 176.220 177.584 0.047 0.000 1.066 59 A CA -0.676 51.383 52.037 0.037 0.000 0.676 59 A CB 1.668 20.692 19.000 0.040 0.000 1.277 59 A HN 0.637 nan 8.150 nan 0.000 0.413 60 D N 1.317 121.748 120.400 0.052 0.000 2.454 60 D HA 0.366 5.006 4.640 -0.000 0.000 0.225 60 D C 1.094 177.442 176.300 0.080 0.000 1.081 60 D CA 0.227 54.264 54.000 0.060 0.000 0.864 60 D CB 1.277 42.106 40.800 0.050 0.000 1.040 60 D HN 0.834 nan 8.370 nan 0.000 0.517 61 V N 1.946 121.922 119.914 0.104 0.000 3.510 61 V HA -0.021 4.099 4.120 -0.000 0.000 0.270 61 V C 1.466 177.637 176.094 0.128 0.000 1.201 61 V CA 1.249 63.630 62.300 0.135 0.000 1.166 61 V CB -0.854 31.089 31.823 0.201 0.000 0.825 61 V HN 0.483 nan 8.190 nan 0.000 0.484 62 S N -0.598 115.167 115.700 0.109 0.000 2.562 62 S HA 0.024 4.494 4.470 -0.000 0.000 0.221 62 S C 0.705 175.354 174.600 0.083 0.000 0.975 62 S CA 0.397 58.656 58.200 0.099 0.000 0.918 62 S CB -0.405 62.845 63.200 0.083 0.000 0.772 62 S HN 0.665 nan 8.310 nan 0.000 0.531 63 D N 2.296 122.741 120.400 0.075 0.000 2.317 63 D HA 0.384 5.024 4.640 -0.000 0.000 0.234 63 D C -1.951 174.388 176.300 0.064 0.000 1.112 63 D CA -2.533 51.504 54.000 0.063 0.000 0.840 63 D CB 1.825 42.657 40.800 0.052 0.000 1.078 63 D HN -0.062 nan 8.370 nan 0.000 0.486 64 P HA -0.131 nan 4.420 nan 0.000 0.218 64 P C 0.943 178.269 177.300 0.043 0.000 1.148 64 P CA 1.281 64.414 63.100 0.054 0.000 0.822 64 P CB 0.351 32.085 31.700 0.057 0.000 0.784 65 K N -0.662 119.763 120.400 0.041 0.000 2.103 65 K HA 0.021 4.341 4.320 -0.000 0.000 0.204 65 K C 2.133 178.761 176.600 0.046 0.000 1.052 65 K CA 1.310 57.619 56.287 0.037 0.000 0.945 65 K CB -0.495 32.023 32.500 0.030 0.000 0.722 65 K HN 0.047 nan 8.250 nan 0.000 0.443 66 A N 1.112 123.964 122.820 0.053 0.000 1.929 66 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 66 A C 2.345 179.980 177.584 0.085 0.000 1.176 66 A CA 1.027 53.099 52.037 0.059 0.000 0.628 66 A CB -0.505 18.528 19.000 0.055 0.000 0.816 66 A HN 0.037 nan 8.150 nan 0.000 0.444 67 V N 0.229 120.205 119.914 0.103 0.000 2.295 67 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 67 V C 2.531 178.750 176.094 0.209 0.000 1.049 67 V CA 2.364 64.766 62.300 0.170 0.000 1.024 67 V CB -0.751 31.143 31.823 0.119 0.000 0.648 67 V HN 0.789 nan 8.190 nan 0.000 0.447 68 E N 0.303 120.566 120.200 0.105 0.000 2.058 68 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 68 E C 2.230 178.892 176.600 0.104 0.000 0.997 68 E CA 1.595 58.043 56.400 0.079 0.000 0.801 68 E CB -0.243 29.477 29.700 0.033 0.000 0.746 68 E HN 0.562 nan 8.360 nan 0.000 0.450 69 A N 0.563 123.433 122.820 0.082 0.000 1.877 69 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 69 A C 2.453 180.076 177.584 0.065 0.000 1.186 69 A CA 1.497 53.571 52.037 0.062 0.000 0.620 69 A CB -0.823 18.202 19.000 0.042 0.000 0.822 69 A HN 0.238 nan 8.150 nan 0.000 0.443 70 V N -1.220 118.739 119.914 0.076 0.000 2.252 70 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 70 V C 2.347 178.415 176.094 -0.043 0.000 1.056 70 V CA 2.416 64.719 62.300 0.005 0.000 1.022 70 V CB -0.903 30.907 31.823 -0.021 0.000 0.641 70 V HN 0.589 nan 8.190 nan 0.000 0.445 71 F N 0.183 120.135 119.950 0.003 0.000 2.259 71 F HA -0.018 4.509 4.527 0.000 0.000 0.298 71 F C 2.336 178.135 175.800 -0.003 0.000 1.088 71 F CA 1.139 59.138 58.000 -0.001 0.000 1.358 71 F CB -0.755 38.232 39.000 -0.021 0.000 1.040 71 F HN 0.084 nan 8.300 nan 0.000 0.505 72 A N -0.015 122.899 122.820 0.156 0.000 1.902 72 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 72 A C 2.135 179.739 177.584 0.034 0.000 1.181 72 A CA 1.775 53.858 52.037 0.077 0.000 0.623 72 A CB -0.700 18.333 19.000 0.054 0.000 0.818 72 A HN 0.403 nan 8.150 nan 0.000 0.443 73 E N -0.289 119.920 120.200 0.014 0.000 2.077 73 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 73 E C 2.361 178.938 176.600 -0.039 0.000 0.989 73 E CA 0.898 57.285 56.400 -0.023 0.000 0.800 73 E CB -0.306 29.376 29.700 -0.029 0.000 0.746 73 E HN 0.616 nan 8.360 nan 0.000 0.452 74 A N 1.381 124.189 122.820 -0.020 0.000 1.883 74 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 74 A C 2.200 179.821 177.584 0.062 0.000 1.186 74 A CA 1.198 53.250 52.037 0.025 0.000 0.624 74 A CB -0.640 18.349 19.000 -0.018 0.000 0.822 74 A HN 0.140 nan 8.150 nan 0.000 0.444 75 L N -1.209 120.046 121.223 0.054 0.000 2.072 75 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 75 L C 2.668 179.547 176.870 0.016 0.000 1.079 75 L CA 1.607 56.479 54.840 0.054 0.000 0.752 75 L CB -0.558 41.535 42.059 0.056 0.000 0.906 75 L HN 0.600 nan 8.230 nan 0.000 0.436 76 E N 0.444 120.637 120.200 -0.013 0.000 2.085 76 E HA -0.311 4.039 4.350 -0.000 0.000 0.194 76 E C 1.990 178.531 176.600 -0.099 0.000 0.994 76 E CA 1.772 58.146 56.400 -0.043 0.000 0.801 76 E CB 0.196 29.870 29.700 -0.044 0.000 0.743 76 E HN 0.373 nan 8.360 nan 0.000 0.453 77 E N -0.772 119.316 120.200 -0.187 0.000 2.051 77 E HA -0.111 4.239 4.350 -0.000 0.000 0.189 77 E C 1.088 177.419 176.600 -0.449 0.000 0.979 77 E CA 1.274 57.417 56.400 -0.427 0.000 0.803 77 E CB -0.061 29.198 29.700 -0.734 0.000 0.761 77 E HN 0.269 nan 8.360 nan 0.000 0.451 78 F N -1.354 118.603 119.950 0.012 0.000 2.682 78 F HA 0.433 4.960 4.527 -0.000 0.000 0.308 78 F C 1.653 177.466 175.800 0.023 0.000 1.093 78 F CA 0.344 58.358 58.000 0.023 0.000 1.244 78 F CB 1.043 40.062 39.000 0.032 0.000 1.052 78 F HN 0.248 nan 8.300 nan 0.000 0.573 79 G N 0.490 109.372 108.800 0.138 0.000 2.458 79 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.237 79 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.237 79 G C 0.591 175.524 174.900 0.055 0.000 1.113 79 G CA 0.486 45.634 45.100 0.081 0.000 0.655 79 G HN 0.432 nan 8.290 nan 0.000 0.513 80 R N -1.206 119.329 120.500 0.060 0.000 2.584 80 R HA 0.716 5.056 4.340 -0.000 0.000 0.276 80 R C -1.966 174.254 176.300 -0.133 0.000 1.046 80 R CA -0.113 55.946 56.100 -0.068 0.000 0.906 80 R CB 1.313 31.549 30.300 -0.107 0.000 1.215 80 R HN 1.077 nan 8.270 nan 0.000 0.449 81 L N 2.726 123.826 121.223 -0.205 0.000 2.333 81 L HA 0.589 4.929 4.340 -0.000 0.000 0.280 81 L C 0.200 176.892 176.870 -0.297 0.000 1.004 81 L CA 0.134 54.887 54.840 -0.145 0.000 0.820 81 L CB 1.884 43.954 42.059 0.019 0.000 1.247 81 L HN 0.992 nan 8.230 nan 0.000 0.416 82 H N 2.358 121.419 119.070 -0.015 0.000 2.604 82 H HA 0.583 5.139 4.556 0.000 0.000 0.273 82 H C 0.596 175.892 175.328 -0.052 0.000 0.971 82 H CA 0.356 56.380 56.048 -0.039 0.000 1.249 82 H CB 0.729 30.453 29.762 -0.063 0.000 1.449 82 H HN 0.636 nan 8.280 nan 0.000 0.512 83 G N -0.401 108.428 108.800 0.048 0.000 2.692 83 G HA2 0.512 4.472 3.960 -0.000 0.000 0.291 83 G HA3 0.512 4.472 3.960 -0.000 0.000 0.291 83 G C -1.772 173.134 174.900 0.009 0.000 1.423 83 G CA -0.497 44.599 45.100 -0.006 0.000 0.843 83 G HN 0.014 nan 8.290 nan 0.000 0.486 84 V N 0.199 120.117 119.914 0.007 0.000 2.569 84 V HA 0.715 4.835 4.120 -0.000 0.000 0.301 84 V C -0.044 176.041 176.094 -0.014 0.000 1.044 84 V CA -0.611 61.710 62.300 0.034 0.000 0.874 84 V CB 1.544 33.435 31.823 0.113 0.000 1.002 84 V HN 1.369 nan 8.190 nan 0.000 0.424 85 A N 2.777 125.583 122.820 -0.025 0.000 2.277 85 A HA 0.627 4.947 4.320 -0.000 0.000 0.318 85 A C -0.616 176.785 177.584 -0.306 0.000 1.339 85 A CA -0.376 51.535 52.037 -0.211 0.000 0.875 85 A CB 0.017 18.959 19.000 -0.097 0.000 1.158 85 A HN 0.988 nan 8.150 nan 0.000 0.514 86 H N 3.038 121.867 119.070 -0.402 0.000 2.788 86 H HA 0.456 5.012 4.556 0.000 0.000 0.254 86 H C -0.472 174.715 175.328 -0.234 0.000 1.541 86 H CA -0.902 55.012 56.048 -0.223 0.000 1.295 86 H CB -0.416 29.294 29.762 -0.085 0.000 1.592 86 H HN 0.567 nan 8.280 nan 0.000 0.545 87 F N 1.891 121.747 119.950 -0.157 0.000 2.710 87 F HA 0.136 4.663 4.527 0.000 0.000 0.298 87 F C 2.296 177.938 175.800 -0.263 0.000 1.137 87 F CA 0.740 58.642 58.000 -0.163 0.000 1.444 87 F CB -0.259 38.699 39.000 -0.070 0.000 1.111 87 F HN 0.641 nan 8.300 nan 0.000 0.580 88 A N 0.221 122.844 122.820 -0.329 0.000 2.172 88 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 88 A C 2.518 179.954 177.584 -0.247 0.000 1.154 88 A CA 1.185 53.070 52.037 -0.254 0.000 0.701 88 A CB -1.377 17.523 19.000 -0.166 0.000 0.789 88 A HN 0.371 nan 8.150 nan 0.000 0.465 89 G N -1.208 107.359 108.800 -0.389 0.000 2.498 89 G HA2 0.033 3.993 3.960 -0.000 0.000 0.219 89 G HA3 0.033 3.993 3.960 -0.000 0.000 0.219 89 G C 1.010 175.908 174.900 -0.004 0.000 1.119 89 G CA 1.186 46.243 45.100 -0.071 0.000 0.766 89 G HN 0.726 nan 8.290 nan 0.000 0.552 90 V N 0.110 120.021 119.914 -0.004 0.000 3.006 90 V HA 0.715 4.835 4.120 -0.000 0.000 0.357 90 V C 1.168 177.272 176.094 0.016 0.000 1.377 90 V CA 0.109 62.425 62.300 0.026 0.000 1.198 90 V CB -0.366 31.490 31.823 0.055 0.000 1.216 90 V HN 0.444 nan 8.190 nan 0.000 0.520 105 E N 0.837 121.044 120.200 0.012 0.000 2.046 105 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 105 E C 1.840 178.448 176.600 0.012 0.000 0.982 105 E CA 2.872 59.279 56.400 0.012 0.000 0.800 105 E CB -1.152 28.553 29.700 0.009 0.000 0.756 105 E HN 0.671 nan 8.360 nan 0.000 0.449 106 K N 0.380 120.787 120.400 0.012 0.000 2.155 106 K HA 0.244 4.564 4.320 -0.000 0.000 0.203 106 K C 2.524 179.135 176.600 0.017 0.000 1.052 106 K CA 1.154 57.449 56.287 0.013 0.000 0.948 106 K CB -1.162 31.344 32.500 0.011 0.000 0.728 106 K HN 0.390 nan 8.250 nan 0.000 0.448 107 V N 0.799 120.724 119.914 0.018 0.000 2.427 107 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 107 V C 2.400 178.511 176.094 0.028 0.000 1.051 107 V CA 1.675 63.989 62.300 0.023 0.000 1.048 107 V CB -0.228 31.607 31.823 0.020 0.000 0.666 107 V HN 0.578 nan 8.190 nan 0.000 0.456 108 L N -0.506 120.733 121.223 0.025 0.000 2.083 108 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 108 L C 2.748 179.636 176.870 0.031 0.000 1.083 108 L CA 1.908 56.765 54.840 0.029 0.000 0.752 108 L CB -0.571 41.503 42.059 0.025 0.000 0.899 108 L HN 0.240 nan 8.230 nan 0.000 0.433 109 R N -0.360 120.154 120.500 0.023 0.000 2.075 109 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 109 R C 2.187 178.504 176.300 0.028 0.000 1.126 109 R CA 1.313 57.424 56.100 0.019 0.000 0.963 109 R CB -0.078 30.227 30.300 0.009 0.000 0.858 109 R HN 0.176 nan 8.270 nan 0.000 0.435 110 V N 1.560 121.495 119.914 0.034 0.000 2.358 110 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 110 V C 1.797 177.933 176.094 0.070 0.000 1.047 110 V CA 1.629 63.957 62.300 0.047 0.000 1.035 110 V CB -0.557 31.291 31.823 0.041 0.000 0.658 110 V HN 0.369 nan 8.190 nan 0.000 0.452 111 N N 0.175 118.916 118.700 0.068 0.000 2.149 111 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 111 N C 1.633 177.214 175.510 0.118 0.000 1.019 111 N CA 1.219 54.324 53.050 0.092 0.000 0.857 111 N CB -0.489 38.039 38.487 0.067 0.000 0.997 111 N HN 0.357 nan 8.380 nan 0.000 0.426 112 L N 1.127 122.402 121.223 0.087 0.000 2.056 112 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 112 L C 1.934 178.875 176.870 0.117 0.000 1.078 112 L CA 1.688 56.582 54.840 0.090 0.000 0.749 112 L CB -1.183 40.906 42.059 0.049 0.000 0.901 112 L HN 0.093 nan 8.230 nan 0.000 0.433 113 T N -0.601 114.010 114.554 0.094 0.000 2.684 113 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 113 T C 1.697 176.512 174.700 0.191 0.000 1.036 113 T CA 1.350 63.522 62.100 0.119 0.000 1.148 113 T CB -0.922 67.987 68.868 0.069 0.000 0.863 113 T HN 0.582 nan 8.240 nan 0.000 0.436 114 G N 0.838 109.737 108.800 0.165 0.000 2.422 114 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 114 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 114 G C 1.897 176.876 174.900 0.132 0.000 1.146 114 G CA 1.064 46.271 45.100 0.178 0.000 0.769 114 G HN 0.492 nan 8.290 nan 0.000 0.547 115 S N 0.261 116.073 115.700 0.188 0.000 2.368 115 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 115 S C 1.872 176.473 174.600 0.002 0.000 1.030 115 S CA 1.173 59.417 58.200 0.073 0.000 0.999 115 S CB -0.381 62.924 63.200 0.175 0.000 0.844 115 S HN 0.455 nan 8.310 nan 0.000 0.459 116 F N 2.437 122.361 119.950 -0.043 0.000 2.069 116 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 116 F C 1.811 177.561 175.800 -0.085 0.000 1.113 116 F CA 1.408 59.375 58.000 -0.055 0.000 1.214 116 F CB -0.478 38.504 39.000 -0.029 0.000 0.978 116 F HN 0.080 nan 8.300 nan 0.000 0.474 117 L N -0.370 120.785 121.223 -0.112 0.000 2.017 117 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 117 L C 2.398 179.104 176.870 -0.273 0.000 1.073 117 L CA 1.100 55.805 54.840 -0.226 0.000 0.745 117 L CB -0.933 41.139 42.059 0.020 0.000 0.894 117 L HN 0.064 nan 8.230 nan 0.000 0.432 118 V N 0.023 119.801 119.914 -0.227 0.000 2.343 118 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 118 V C 2.746 178.654 176.094 -0.310 0.000 1.051 118 V CA 1.769 63.933 62.300 -0.227 0.000 1.036 118 V CB -0.868 30.727 31.823 -0.380 0.000 0.654 118 V HN 0.474 nan 8.190 nan 0.000 0.451 119 A N -0.057 122.566 122.820 -0.328 0.000 1.877 119 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 119 A C 2.391 179.777 177.584 -0.329 0.000 1.186 119 A CA 1.840 53.713 52.037 -0.274 0.000 0.620 119 A CB -0.497 18.380 19.000 -0.205 0.000 0.822 119 A HN 0.486 nan 8.150 nan 0.000 0.443 120 R N -0.826 119.403 120.500 -0.451 0.000 2.073 120 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 120 R C 2.337 178.386 176.300 -0.417 0.000 1.134 120 R CA 1.712 57.542 56.100 -0.451 0.000 0.952 120 R CB -0.242 29.680 30.300 -0.629 0.000 0.850 120 R HN 0.430 nan 8.270 nan 0.000 0.433 121 K N 0.779 120.871 120.400 -0.513 0.000 2.057 121 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 121 K C 1.889 178.000 176.600 -0.815 0.000 1.049 121 K CA 1.531 57.409 56.287 -0.681 0.000 0.931 121 K CB -0.289 31.677 32.500 -0.890 0.000 0.714 121 K HN 0.165 nan 8.250 nan 0.000 0.440 122 A N 0.093 122.464 122.820 -0.749 0.000 1.908 122 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 122 A C 2.399 179.841 177.584 -0.236 0.000 1.181 122 A CA 2.018 53.830 52.037 -0.375 0.000 0.627 122 A CB -1.419 17.517 19.000 -0.107 0.000 0.818 122 A HN 0.485 nan 8.150 nan 0.000 0.445 123 G N 0.445 109.101 108.800 -0.241 0.000 2.440 123 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 123 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 123 G C 1.427 176.233 174.900 -0.157 0.000 1.154 123 G CA 1.166 46.163 45.100 -0.172 0.000 0.767 123 G HN 0.829 nan 8.290 nan 0.000 0.552 124 E N -0.215 119.867 120.200 -0.196 0.000 2.158 124 E HA 0.022 4.372 4.350 -0.000 0.000 0.191 124 E C 2.189 178.715 176.600 -0.123 0.000 0.982 124 E CA 0.882 57.191 56.400 -0.151 0.000 0.823 124 E CB -0.221 29.384 29.700 -0.157 0.000 0.766 124 E HN 0.287 nan 8.360 nan 0.000 0.468 125 V N 1.365 121.193 119.914 -0.144 0.000 2.992 125 V HA 0.061 4.181 4.120 -0.000 0.000 0.250 125 V C 1.276 177.342 176.094 -0.046 0.000 1.090 125 V CA 0.279 62.533 62.300 -0.078 0.000 1.101 125 V CB -0.117 31.675 31.823 -0.051 0.000 0.743 125 V HN 0.192 nan 8.190 nan 0.000 0.468 126 L N 1.727 122.917 121.223 -0.056 0.000 2.416 126 L HA 0.189 4.529 4.340 -0.000 0.000 0.272 126 L C 0.550 177.383 176.870 -0.062 0.000 1.161 126 L CA -0.328 54.483 54.840 -0.049 0.000 0.845 126 L CB 0.612 42.648 42.059 -0.038 0.000 1.119 126 L HN 0.364 nan 8.230 nan 0.000 0.464 127 E N 1.420 121.572 120.200 -0.079 0.000 2.312 127 E HA 0.398 4.748 4.350 -0.000 0.000 0.259 127 E C 0.061 176.638 176.600 -0.038 0.000 1.122 127 E CA -0.567 55.794 56.400 -0.066 0.000 0.922 127 E CB 0.179 29.823 29.700 -0.092 0.000 1.109 127 E HN 0.486 nan 8.360 nan 0.000 0.442 128 E N 0.253 120.438 120.200 -0.024 0.000 2.652 128 E HA 0.333 4.683 4.350 -0.000 0.000 0.255 128 E C 1.266 177.868 176.600 0.003 0.000 0.952 128 E CA 0.517 56.910 56.400 -0.011 0.000 0.947 128 E CB -1.203 28.493 29.700 -0.006 0.000 0.912 128 E HN 1.435 nan 8.360 nan 0.000 0.489 129 G N 1.471 110.271 108.800 0.001 0.000 2.179 129 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.260 129 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.260 129 G C 0.947 175.848 174.900 0.002 0.000 0.977 129 G CA 0.674 45.777 45.100 0.004 0.000 0.641 129 G HN 1.732 nan 8.290 nan 0.000 0.533 130 G N -0.653 108.145 108.800 -0.004 0.000 2.651 130 G HA2 0.570 4.530 3.960 -0.000 0.000 0.260 130 G HA3 0.570 4.530 3.960 -0.000 0.000 0.260 130 G C 0.057 174.940 174.900 -0.027 0.000 1.216 130 G CA 0.837 45.933 45.100 -0.006 0.000 0.913 130 G HN 1.372 nan 8.290 nan 0.000 0.535 131 S N -0.795 114.885 115.700 -0.033 0.000 2.677 131 S HA 0.443 4.913 4.470 -0.000 0.000 0.283 131 S C -1.328 173.243 174.600 -0.050 0.000 1.159 131 S CA -0.665 57.502 58.200 -0.055 0.000 1.001 131 S CB 1.182 64.332 63.200 -0.083 0.000 1.032 131 S HN 0.749 nan 8.310 nan 0.000 0.487 132 L N 6.384 127.577 121.223 -0.050 0.000 2.305 132 L HA 0.757 5.097 4.340 -0.000 0.000 0.284 132 L C -1.333 175.506 176.870 -0.051 0.000 1.013 132 L CA -0.306 54.508 54.840 -0.044 0.000 0.819 132 L CB 1.451 43.482 42.059 -0.047 0.000 1.227 132 L HN 0.460 nan 8.230 nan 0.000 0.417 133 V N 6.818 126.696 119.914 -0.060 0.000 2.334 133 V HA 0.437 4.557 4.120 -0.000 0.000 0.281 133 V C 0.278 176.327 176.094 -0.075 0.000 1.016 133 V CA -0.491 61.767 62.300 -0.070 0.000 0.832 133 V CB 1.172 32.941 31.823 -0.089 0.000 0.999 133 V HN 0.676 nan 8.190 nan 0.000 0.439 134 L N 4.117 125.319 121.223 -0.035 0.000 2.400 134 L HA 0.800 5.140 4.340 -0.000 0.000 0.264 134 L C 0.551 177.414 176.870 -0.010 0.000 1.061 134 L CA -0.356 54.491 54.840 0.012 0.000 0.799 134 L CB 2.130 44.208 42.059 0.031 0.000 1.240 134 L HN 0.766 nan 8.230 nan 0.000 0.461 135 T N -1.878 112.690 114.554 0.023 0.000 2.906 135 T HA 0.822 5.172 4.350 -0.000 0.000 0.295 135 T C -0.379 174.339 174.700 0.030 0.000 1.061 135 T CA -0.638 61.476 62.100 0.024 0.000 1.000 135 T CB 2.110 71.014 68.868 0.061 0.000 1.103 135 T HN 0.794 nan 8.240 nan 0.000 0.486 154 L N 0.517 121.750 121.223 0.018 0.000 2.313 154 L HA 0.670 5.010 4.340 -0.000 0.000 0.268 154 L C 1.104 177.986 176.870 0.021 0.000 1.010 154 L CA 0.797 55.647 54.840 0.017 0.000 0.814 154 L CB 1.065 43.133 42.059 0.015 0.000 1.304 154 L HN 0.449 nan 8.230 nan 0.000 0.441 155 G N 0.178 108.990 108.800 0.021 0.000 2.601 155 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.261 155 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.261 155 G C 0.800 175.720 174.900 0.033 0.000 1.289 155 G CA 0.049 45.164 45.100 0.026 0.000 0.920 155 G HN 0.800 nan 8.290 nan 0.000 0.571 156 V N 0.076 120.010 119.914 0.034 0.000 2.407 156 V HA -0.115 4.005 4.120 -0.000 0.000 0.248 156 V C 3.043 179.149 176.094 0.019 0.000 1.055 156 V CA 3.083 65.405 62.300 0.036 0.000 1.049 156 V CB -0.420 31.425 31.823 0.038 0.000 0.662 156 V HN 0.905 nan 8.190 nan 0.000 0.455 157 V N 0.728 120.647 119.914 0.008 0.000 2.358 157 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 157 V C 2.705 178.804 176.094 0.009 0.000 1.047 157 V CA 2.086 64.386 62.300 0.001 0.000 1.035 157 V CB -1.371 30.452 31.823 -0.000 0.000 0.658 157 V HN 0.631 nan 8.190 nan 0.000 0.452 158 G N -0.221 108.589 108.800 0.017 0.000 2.422 158 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 158 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 158 G C 1.587 176.500 174.900 0.021 0.000 1.146 158 G CA 1.106 46.216 45.100 0.018 0.000 0.769 158 G HN 0.441 nan 8.290 nan 0.000 0.547 159 L N 1.357 122.599 121.223 0.031 0.000 2.017 159 L HA 0.145 4.485 4.340 -0.000 0.000 0.208 159 L C 3.053 179.932 176.870 0.015 0.000 1.073 159 L CA 2.276 57.141 54.840 0.041 0.000 0.745 159 L CB -0.722 41.378 42.059 0.068 0.000 0.894 159 L HN 0.218 nan 8.230 nan 0.000 0.432 160 A N -0.368 122.455 122.820 0.005 0.000 1.902 160 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 160 A C 2.432 180.007 177.584 -0.015 0.000 1.181 160 A CA 1.909 53.940 52.037 -0.011 0.000 0.623 160 A CB -0.576 18.416 19.000 -0.014 0.000 0.818 160 A HN 0.526 nan 8.150 nan 0.000 0.443 161 R N -1.129 119.366 120.500 -0.008 0.000 2.092 161 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 161 R C 2.248 178.541 176.300 -0.011 0.000 1.119 161 R CA 1.671 57.764 56.100 -0.011 0.000 0.970 161 R CB -0.625 29.672 30.300 -0.005 0.000 0.864 161 R HN 0.530 nan 8.270 nan 0.000 0.440 162 T N 1.555 116.107 114.554 -0.004 0.000 2.708 162 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 162 T C 1.854 176.547 174.700 -0.013 0.000 1.037 162 T CA 0.963 63.062 62.100 -0.002 0.000 1.146 162 T CB -0.078 68.797 68.868 0.012 0.000 0.865 162 T HN 0.125 nan 8.240 nan 0.000 0.435 163 L N 0.597 121.808 121.223 -0.020 0.000 2.156 163 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 163 L C 3.008 179.853 176.870 -0.041 0.000 1.095 163 L CA 0.814 55.631 54.840 -0.038 0.000 0.770 163 L CB -0.621 41.405 42.059 -0.055 0.000 0.914 163 L HN 0.248 nan 8.230 nan 0.000 0.439 164 A N 0.377 123.175 122.820 -0.037 0.000 1.917 164 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 164 A C 2.214 179.775 177.584 -0.038 0.000 1.182 164 A CA 1.607 53.619 52.037 -0.040 0.000 0.633 164 A CB -0.673 18.303 19.000 -0.040 0.000 0.819 164 A HN 0.378 nan 8.150 nan 0.000 0.448 165 L N -0.967 120.238 121.223 -0.031 0.000 2.056 165 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 165 L C 2.633 179.488 176.870 -0.026 0.000 1.078 165 L CA 1.541 56.365 54.840 -0.027 0.000 0.749 165 L CB -0.664 41.383 42.059 -0.020 0.000 0.901 165 L HN 0.477 nan 8.230 nan 0.000 0.433 166 E N 0.295 120.478 120.200 -0.028 0.000 2.077 166 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 166 E C 2.053 178.632 176.600 -0.036 0.000 0.989 166 E CA 1.089 57.471 56.400 -0.030 0.000 0.800 166 E CB -0.050 29.629 29.700 -0.034 0.000 0.746 166 E HN 0.481 nan 8.360 nan 0.000 0.452 167 L N 0.135 121.333 121.223 -0.041 0.000 2.592 167 L HA 0.178 4.518 4.340 -0.000 0.000 0.227 167 L C 2.154 179.002 176.870 -0.036 0.000 1.127 167 L CA -0.154 54.660 54.840 -0.044 0.000 0.884 167 L CB 0.057 42.083 42.059 -0.055 0.000 1.065 167 L HN 0.072 nan 8.230 nan 0.000 0.457 168 A N 0.607 123.408 122.820 -0.032 0.000 2.015 168 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 168 A C 2.359 179.933 177.584 -0.016 0.000 1.163 168 A CA 1.043 53.065 52.037 -0.026 0.000 0.646 168 A CB -0.281 18.702 19.000 -0.028 0.000 0.806 168 A HN 0.356 nan 8.150 nan 0.000 0.448 169 R N 0.029 120.518 120.500 -0.018 0.000 2.081 169 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 169 R C 1.747 178.038 176.300 -0.015 0.000 1.131 169 R CA 1.661 57.753 56.100 -0.014 0.000 0.960 169 R CB -0.289 30.001 30.300 -0.017 0.000 0.856 169 R HN 0.454 nan 8.270 nan 0.000 0.436 170 K N -0.481 119.906 120.400 -0.021 0.000 2.504 170 K HA 0.030 4.350 4.320 -0.000 0.000 0.195 170 K C 1.048 177.637 176.600 -0.017 0.000 1.036 170 K CA 0.643 56.916 56.287 -0.023 0.000 0.984 170 K CB 0.342 32.822 32.500 -0.033 0.000 0.788 170 K HN 0.452 nan 8.250 nan 0.000 0.488 171 G N 1.086 109.878 108.800 -0.013 0.000 2.179 171 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 171 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 171 G C 0.195 175.085 174.900 -0.016 0.000 0.977 171 G CA 0.103 45.199 45.100 -0.007 0.000 0.641 171 G HN 0.128 nan 8.290 nan 0.000 0.533 172 V N 1.743 121.641 119.914 -0.027 0.000 2.508 172 V HA 0.393 4.513 4.120 -0.000 0.000 0.281 172 V C 1.090 177.159 176.094 -0.041 0.000 1.041 172 V CA -0.075 62.204 62.300 -0.036 0.000 1.016 172 V CB 0.955 32.751 31.823 -0.045 0.000 0.984 172 V HN 0.412 nan 8.190 nan 0.000 0.478 173 R N 3.426 123.899 120.500 -0.045 0.000 2.428 173 R HA 0.737 5.077 4.340 -0.000 0.000 0.294 173 R C -1.285 174.982 176.300 -0.055 0.000 1.000 173 R CA -0.650 55.418 56.100 -0.054 0.000 0.960 173 R CB 1.792 32.055 30.300 -0.062 0.000 1.076 173 R HN 0.511 nan 8.270 nan 0.000 0.475 174 V N 3.107 122.989 119.914 -0.054 0.000 2.525 174 V HA 0.405 4.525 4.120 -0.000 0.000 0.299 174 V C -0.545 175.524 176.094 -0.043 0.000 1.034 174 V CA -0.932 61.339 62.300 -0.049 0.000 0.863 174 V CB 1.660 33.454 31.823 -0.049 0.000 0.999 174 V HN 0.796 nan 8.190 nan 0.000 0.423 175 N N 1.885 120.562 118.700 -0.038 0.000 2.525 175 N HA 0.700 5.440 4.740 -0.000 0.000 0.270 175 N C -1.640 173.857 175.510 -0.023 0.000 1.321 175 N CA -0.444 52.590 53.050 -0.026 0.000 0.797 175 N CB 3.028 41.503 38.487 -0.020 0.000 1.529 175 N HN 0.476 nan 8.380 nan 0.000 0.491 176 V N 1.426 121.327 119.914 -0.021 0.000 2.709 176 V HA 0.539 4.659 4.120 -0.000 0.000 0.308 176 V C -1.188 174.882 176.094 -0.040 0.000 1.062 176 V CA -0.619 61.662 62.300 -0.032 0.000 0.901 176 V CB 1.653 33.450 31.823 -0.043 0.000 1.003 176 V HN 0.459 nan 8.190 nan 0.000 0.425 177 L N 6.961 128.170 121.223 -0.023 0.000 2.307 177 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 177 L C -0.994 175.845 176.870 -0.053 0.000 1.023 177 L CA -0.654 54.184 54.840 -0.003 0.000 0.810 177 L CB 1.736 43.848 42.059 0.088 0.000 1.231 177 L HN 0.575 nan 8.230 nan 0.000 0.423 178 L N 5.889 127.031 121.223 -0.135 0.000 2.408 178 L HA 0.381 4.721 4.340 -0.000 0.000 0.257 178 L C -2.203 174.657 176.870 -0.018 0.000 1.053 178 L CA -1.659 53.075 54.840 -0.177 0.000 0.922 178 L CB 1.169 42.880 42.059 -0.580 0.000 1.261 178 L HN 0.341 nan 8.230 nan 0.000 0.458 179 P HA 0.105 nan 4.420 nan 0.000 0.269 179 P C 0.218 177.574 177.300 0.093 0.000 1.215 179 P CA 0.065 63.210 63.100 0.075 0.000 0.780 179 P CB 1.480 33.217 31.700 0.062 0.000 0.898 180 G N 1.534 110.392 108.800 0.096 0.000 2.975 180 G HA2 0.308 4.268 3.960 -0.000 0.000 0.159 180 G HA3 0.308 4.268 3.960 -0.000 0.000 0.159 180 G C -0.657 174.276 174.900 0.054 0.000 1.525 180 G CA -0.386 44.767 45.100 0.089 0.000 1.075 180 G HN 0.502 nan 8.290 nan 0.000 0.574 181 L N 1.083 122.329 121.223 0.039 0.000 2.315 181 L HA 0.404 4.744 4.340 -0.000 0.000 0.283 181 L C -0.637 176.242 176.870 0.015 0.000 1.089 181 L CA -0.450 54.404 54.840 0.023 0.000 0.833 181 L CB 0.323 42.393 42.059 0.018 0.000 1.170 181 L HN 0.090 nan 8.230 nan 0.000 0.442 182 I N 4.735 125.309 120.570 0.006 0.000 2.377 182 I HA 0.292 4.462 4.170 -0.000 0.000 0.293 182 I C 0.435 176.544 176.117 -0.013 0.000 0.987 182 I CA -0.413 60.883 61.300 -0.006 0.000 1.185 182 I CB 1.301 39.291 38.000 -0.017 0.000 1.341 182 I HN 0.722 nan 8.210 nan 0.000 0.455 195 W N 0.779 122.076 121.300 -0.004 0.000 2.425 195 W HA 0.211 4.871 4.660 -0.000 0.000 0.277 195 W C 1.650 178.167 176.519 -0.003 0.000 1.231 195 W CA 1.877 59.220 57.345 -0.004 0.000 1.248 195 W CB -0.506 28.951 29.460 -0.004 0.000 1.117 195 W HN 0.682 nan 8.180 nan 0.000 0.568 196 E N -1.040 119.158 120.200 -0.003 0.000 2.076 196 E HA -0.240 4.110 4.350 -0.000 0.000 0.190 196 E C 2.471 179.070 176.600 -0.002 0.000 0.979 196 E CA 1.105 57.504 56.400 -0.002 0.000 0.807 196 E CB -0.369 29.329 29.700 -0.002 0.000 0.761 196 E HN 0.486 nan 8.360 nan 0.000 0.454 197 Q N 0.864 120.663 119.800 -0.002 0.000 2.170 197 Q HA -0.217 4.123 4.340 -0.000 0.000 0.203 197 Q C 1.460 177.460 176.000 -0.001 0.000 0.976 197 Q CA 1.346 57.149 55.803 -0.001 0.000 0.858 197 Q CB 0.081 28.819 28.738 -0.001 0.000 0.907 197 Q HN 0.418 nan 8.270 nan 0.000 0.433 198 E N -0.413 119.786 120.200 -0.001 0.000 2.274 198 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 198 E C 2.031 178.631 176.600 -0.001 0.000 0.996 198 E CA 0.759 57.159 56.400 -0.001 0.000 0.840 198 E CB 0.148 29.847 29.700 -0.002 0.000 0.772 198 E HN 0.170 nan 8.360 nan 0.000 0.491 199 V N 0.933 120.846 119.914 -0.001 0.000 2.380 199 V HA -0.218 3.902 4.120 -0.000 0.000 0.251 199 V C 2.209 178.302 176.094 -0.001 0.000 1.063 199 V CA 1.980 64.279 62.300 -0.002 0.000 1.055 199 V CB -0.713 31.109 31.823 -0.002 0.000 0.657 199 V HN 0.373 nan 8.190 nan 0.000 0.455 200 G N -1.194 107.606 108.800 -0.001 0.000 3.026 200 G HA2 0.212 4.172 3.960 -0.000 0.000 0.208 200 G HA3 0.212 4.172 3.960 -0.000 0.000 0.208 200 G C 1.467 176.368 174.900 0.000 0.000 1.169 200 G CA 0.615 45.715 45.100 -0.001 0.000 0.788 200 G HN 0.572 nan 8.290 nan 0.000 0.533 201 A N 0.177 122.998 122.820 0.002 0.000 1.968 201 A HA 0.411 4.731 4.320 -0.000 0.000 0.217 201 A C 1.503 179.090 177.584 0.005 0.000 1.169 201 A CA 1.399 53.439 52.037 0.005 0.000 0.638 201 A CB -0.067 18.937 19.000 0.006 0.000 0.812 201 A HN 0.999 nan 8.150 nan 0.000 0.446 202 S N -3.939 111.762 115.700 0.002 0.000 2.567 202 S HA 0.501 4.971 4.470 -0.000 0.000 0.270 202 S C -2.733 171.864 174.600 -0.004 0.000 1.152 202 S CA -0.705 57.494 58.200 -0.001 0.000 0.835 202 S CB 1.034 64.237 63.200 0.004 0.000 1.115 202 S HN -0.114 nan 8.310 nan 0.000 0.459 203 P HA -0.061 nan 4.420 nan 0.000 0.217 203 P C 1.274 178.570 177.300 -0.007 0.000 1.151 203 P CA 1.147 64.242 63.100 -0.009 0.000 0.849 203 P CB -0.092 31.599 31.700 -0.014 0.000 0.787 204 L N -2.351 118.869 121.223 -0.005 0.000 2.633 204 L HA 0.060 4.400 4.340 -0.000 0.000 0.235 204 L C 1.286 178.155 176.870 -0.002 0.000 1.163 204 L CA 0.755 55.594 54.840 -0.003 0.000 0.859 204 L CB -1.249 40.809 42.059 -0.001 0.000 0.973 204 L HN 0.155 nan 8.230 nan 0.000 0.451 205 G N 1.587 110.385 108.800 -0.002 0.000 2.225 205 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 205 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 205 G C 0.166 175.065 174.900 -0.001 0.000 1.060 205 G CA 0.576 45.675 45.100 -0.002 0.000 0.833 205 G HN 0.618 nan 8.290 nan 0.000 0.498 206 R N -2.194 118.306 120.500 -0.000 0.000 2.728 206 R HA 0.781 5.121 4.340 -0.000 0.000 0.274 206 R C -0.103 176.198 176.300 0.002 0.000 1.032 206 R CA -0.473 55.627 56.100 0.000 0.000 0.866 206 R CB 0.242 30.541 30.300 -0.001 0.000 1.263 206 R HN 1.257 nan 8.270 nan 0.000 0.475 207 A N 0.828 123.649 122.820 0.001 0.000 2.304 207 A HA 0.681 5.001 4.320 -0.000 0.000 0.271 207 A C 0.442 178.028 177.584 0.002 0.000 1.091 207 A CA 0.002 52.041 52.037 0.003 0.000 0.812 207 A CB 0.501 19.501 19.000 0.000 0.000 1.056 207 A HN 0.850 nan 8.150 nan 0.000 0.489 208 G N -0.137 108.666 108.800 0.005 0.000 2.599 208 G HA2 0.509 4.469 3.960 -0.000 0.000 0.264 208 G HA3 0.509 4.469 3.960 -0.000 0.000 0.264 208 G C -0.126 174.769 174.900 -0.009 0.000 1.200 208 G CA -0.680 44.422 45.100 0.003 0.000 0.896 208 G HN 0.794 nan 8.290 nan 0.000 0.536 209 R N 1.096 121.588 120.500 -0.014 0.000 2.532 209 R HA 0.279 4.619 4.340 -0.000 0.000 0.295 209 R C -1.739 174.536 176.300 -0.042 0.000 0.968 209 R CA -1.652 54.432 56.100 -0.027 0.000 0.916 209 R CB 2.049 32.334 30.300 -0.025 0.000 1.124 209 R HN 0.232 nan 8.270 nan 0.000 0.463 210 P HA -0.203 nan 4.420 nan 0.000 0.216 210 P C 0.291 177.520 177.300 -0.118 0.000 1.150 210 P CA 1.325 64.359 63.100 -0.110 0.000 0.843 210 P CB 0.331 31.955 31.700 -0.127 0.000 0.787 211 E N -0.397 119.750 120.200 -0.087 0.000 2.209 211 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 211 E C 1.810 178.392 176.600 -0.030 0.000 0.993 211 E CA 1.116 57.475 56.400 -0.069 0.000 0.819 211 E CB -0.656 29.016 29.700 -0.048 0.000 0.745 211 E HN 0.478 nan 8.360 nan 0.000 0.477 212 E N -0.249 119.940 120.200 -0.018 0.000 2.112 212 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 212 E C 1.994 178.616 176.600 0.036 0.000 0.979 212 E CA 0.810 57.216 56.400 0.011 0.000 0.814 212 E CB 0.145 29.851 29.700 0.009 0.000 0.762 212 E HN 0.075 nan 8.360 nan 0.000 0.460 213 V N 1.628 121.554 119.914 0.020 0.000 2.343 213 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 213 V C 2.384 178.545 176.094 0.113 0.000 1.051 213 V CA 1.830 64.168 62.300 0.062 0.000 1.036 213 V CB -0.760 31.071 31.823 0.014 0.000 0.654 213 V HN 0.297 nan 8.190 nan 0.000 0.451 214 A N -0.530 122.300 122.820 0.015 0.000 1.940 214 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 214 A C 2.183 179.902 177.584 0.225 0.000 1.176 214 A CA 2.201 54.270 52.037 0.053 0.000 0.631 214 A CB -0.515 18.393 19.000 -0.153 0.000 0.814 214 A HN 0.530 nan 8.150 nan 0.000 0.446 215 Q N -0.427 119.465 119.800 0.153 0.000 2.119 215 Q HA 0.040 4.380 4.340 -0.000 0.000 0.201 215 Q C 2.091 178.219 176.000 0.214 0.000 0.972 215 Q CA 1.820 57.726 55.803 0.172 0.000 0.847 215 Q CB -0.537 28.257 28.738 0.095 0.000 0.903 215 Q HN 0.580 nan 8.270 nan 0.000 0.433 216 A N 0.032 122.972 122.820 0.199 0.000 1.898 216 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 216 A C 2.240 180.002 177.584 0.297 0.000 1.181 216 A CA 1.685 53.857 52.037 0.225 0.000 0.620 216 A CB -1.045 18.060 19.000 0.176 0.000 0.819 216 A HN 0.464 nan 8.150 nan 0.000 0.442 217 A N -0.400 122.618 122.820 0.329 0.000 1.933 217 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 217 A C 2.134 179.863 177.584 0.242 0.000 1.175 217 A CA 1.671 53.914 52.037 0.343 0.000 0.628 217 A CB -0.614 18.754 19.000 0.613 0.000 0.814 217 A HN 0.747 nan 8.150 nan 0.000 0.444 218 L N -1.325 120.092 121.223 0.324 0.000 2.017 218 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 218 L C 2.202 179.129 176.870 0.096 0.000 1.073 218 L CA 2.477 57.401 54.840 0.141 0.000 0.745 218 L CB -0.790 41.442 42.059 0.290 0.000 0.894 218 L HN 0.416 nan 8.230 nan 0.000 0.432 219 F N 0.103 120.082 119.950 0.048 0.000 2.065 219 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 219 F C 2.001 177.803 175.800 0.004 0.000 1.112 219 F CA 2.203 60.219 58.000 0.026 0.000 1.212 219 F CB -0.528 38.498 39.000 0.043 0.000 0.975 219 F HN 0.093 nan 8.300 nan 0.000 0.476 220 L N -0.463 120.688 121.223 -0.121 0.000 2.217 220 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 220 L C 2.312 179.054 176.870 -0.214 0.000 1.107 220 L CA 0.687 55.384 54.840 -0.239 0.000 0.783 220 L CB -0.519 41.518 42.059 -0.036 0.000 0.919 220 L HN 0.249 nan 8.230 nan 0.000 0.442 221 L N -1.003 120.110 121.223 -0.183 0.000 2.209 221 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 221 L C 1.754 178.505 176.870 -0.199 0.000 1.094 221 L CA 0.015 54.733 54.840 -0.205 0.000 0.790 221 L CB -0.211 41.661 42.059 -0.310 0.000 0.932 221 L HN 0.277 nan 8.230 nan 0.000 0.447 222 S N -0.623 114.957 115.700 -0.200 0.000 2.608 222 S HA 0.019 4.489 4.470 -0.000 0.000 0.261 222 S C 0.992 175.498 174.600 -0.158 0.000 1.314 222 S CA -0.547 57.557 58.200 -0.159 0.000 0.992 222 S CB 0.662 63.800 63.200 -0.102 0.000 0.935 222 S HN 0.122 nan 8.310 nan 0.000 0.564 223 E N 0.636 120.769 120.200 -0.111 0.000 2.516 223 E HA -0.044 4.306 4.350 -0.000 0.000 0.199 223 E C 1.300 177.849 176.600 -0.084 0.000 1.069 223 E CA 0.480 56.827 56.400 -0.088 0.000 0.876 223 E CB -0.319 29.345 29.700 -0.060 0.000 0.843 223 E HN 0.795 nan 8.360 nan 0.000 0.530 224 E N 0.346 120.488 120.200 -0.098 0.000 2.418 224 E HA -0.058 4.292 4.350 -0.000 0.000 0.197 224 E C 1.131 177.628 176.600 -0.171 0.000 1.026 224 E CA 0.823 57.193 56.400 -0.050 0.000 0.862 224 E CB 0.136 29.884 29.700 0.080 0.000 0.799 224 E HN 0.087 nan 8.360 nan 0.000 0.518 225 S N -0.942 114.550 115.700 -0.347 0.000 2.843 225 S HA 0.476 4.946 4.470 -0.000 0.000 0.249 225 S C 1.416 175.907 174.600 -0.182 0.000 1.047 225 S CA -0.090 57.852 58.200 -0.430 0.000 1.042 225 S CB 0.932 63.561 63.200 -0.952 0.000 0.936 225 S HN 0.193 nan 8.310 nan 0.000 0.531 226 A N 0.858 123.629 122.820 -0.081 0.000 2.084 226 A HA -0.042 4.278 4.320 -0.000 0.000 0.221 226 A C 1.353 178.995 177.584 0.096 0.000 1.161 226 A CA 1.227 53.260 52.037 -0.008 0.000 0.653 226 A CB -0.706 18.296 19.000 0.003 0.000 0.802 226 A HN 0.728 nan 8.150 nan 0.000 0.457 227 Y N -0.512 119.754 120.300 -0.057 0.000 2.658 227 Y HA 0.497 5.047 4.550 -0.000 0.000 0.276 227 Y C -0.229 175.657 175.900 -0.023 0.000 1.167 227 Y CA -1.500 56.582 58.100 -0.030 0.000 1.230 227 Y CB 0.082 38.535 38.460 -0.011 0.000 1.144 227 Y HN 0.145 nan 8.280 nan 0.000 0.529 228 I N 0.801 121.343 120.570 -0.046 0.000 2.411 228 I HA 0.322 4.492 4.170 -0.000 0.000 0.284 228 I C -0.183 175.880 176.117 -0.090 0.000 1.012 228 I CA -0.407 60.846 61.300 -0.078 0.000 1.119 228 I CB 1.721 39.706 38.000 -0.025 0.000 1.261 228 I HN -0.070 nan 8.210 nan 0.000 0.448 229 T N 3.195 117.686 114.554 -0.106 0.000 2.900 229 T HA 0.582 4.932 4.350 -0.000 0.000 0.303 229 T C 0.518 175.177 174.700 -0.069 0.000 1.142 229 T CA 0.402 62.452 62.100 -0.082 0.000 1.007 229 T CB 1.651 70.467 68.868 -0.087 0.000 1.156 229 T HN 0.938 nan 8.240 nan 0.000 0.490 230 G N 2.142 110.913 108.800 -0.048 0.000 2.148 230 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.254 230 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.254 230 G C -0.002 174.887 174.900 -0.018 0.000 0.981 230 G CA 0.801 45.881 45.100 -0.034 0.000 0.670 230 G HN 0.894 nan 8.290 nan 0.000 0.528 231 Q N 0.461 120.254 119.800 -0.011 0.000 2.259 231 Q HA 0.726 5.066 4.340 -0.000 0.000 0.249 231 Q C 0.084 176.088 176.000 0.007 0.000 0.914 231 Q CA 0.354 56.164 55.803 0.011 0.000 0.904 231 Q CB 1.294 30.051 28.738 0.032 0.000 1.213 231 Q HN 1.088 nan 8.270 nan 0.000 0.428 232 A N 4.439 127.266 122.820 0.011 0.000 2.256 232 A HA 0.579 4.899 4.320 -0.000 0.000 0.317 232 A C -1.574 176.006 177.584 -0.008 0.000 1.318 232 A CA -0.610 51.405 52.037 -0.037 0.000 0.894 232 A CB 0.405 19.376 19.000 -0.050 0.000 1.165 232 A HN 0.663 nan 8.150 nan 0.000 0.525 233 L N 3.473 124.679 121.223 -0.030 0.000 2.316 233 L HA 0.534 4.874 4.340 -0.000 0.000 0.280 233 L C -1.346 175.531 176.870 0.011 0.000 1.006 233 L CA -0.382 54.489 54.840 0.052 0.000 0.836 233 L CB 0.489 42.605 42.059 0.094 0.000 1.221 233 L HN 0.608 nan 8.230 nan 0.000 0.418 234 Y N 4.131 124.459 120.300 0.048 0.000 2.359 234 Y HA 0.354 4.904 4.550 -0.000 0.000 0.334 234 Y C 0.427 176.352 175.900 0.041 0.000 1.058 234 Y CA -0.109 58.017 58.100 0.043 0.000 1.244 234 Y CB 1.176 39.655 38.460 0.032 0.000 1.187 234 Y HN 0.299 nan 8.280 nan 0.000 0.510 235 V N 4.072 124.092 119.914 0.176 0.000 2.205 235 V HA 0.160 4.280 4.120 -0.000 0.000 0.263 235 V C -0.444 175.718 176.094 0.113 0.000 1.138 235 V CA -0.419 61.953 62.300 0.120 0.000 1.059 235 V CB 0.085 31.964 31.823 0.092 0.000 1.232 235 V HN 0.893 nan 8.190 nan 0.000 0.469 236 D N 0.946 121.418 120.400 0.120 0.000 2.563 236 D HA 0.168 4.808 4.640 -0.000 0.000 0.256 236 D C 1.316 177.645 176.300 0.050 0.000 1.400 236 D CA 0.308 54.367 54.000 0.097 0.000 0.800 236 D CB 0.399 41.289 40.800 0.151 0.000 1.145 236 D HN 0.531 nan 8.370 nan 0.000 0.501 237 G N 0.373 109.196 108.800 0.038 0.000 2.187 237 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.261 237 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.261 237 G C 1.261 176.162 174.900 0.002 0.000 1.000 237 G CA 0.820 45.930 45.100 0.017 0.000 0.718 237 G HN 1.506 nan 8.290 nan 0.000 0.519 238 G N -1.032 107.764 108.800 -0.006 0.000 2.176 238 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.232 238 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.232 238 G C 1.023 175.890 174.900 -0.056 0.000 0.986 238 G CA 1.301 46.379 45.100 -0.036 0.000 0.643 238 G HN 1.172 nan 8.290 nan 0.000 0.522 239 R N 1.234 121.712 120.500 -0.036 0.000 2.103 239 R HA -0.135 4.205 4.340 -0.000 0.000 0.242 239 R C 2.733 178.988 176.300 -0.075 0.000 1.142 239 R CA 2.597 58.677 56.100 -0.034 0.000 0.960 239 R CB -0.313 29.989 30.300 0.003 0.000 0.858 239 R HN 0.752 nan 8.270 nan 0.000 0.439 240 S N -0.303 115.300 115.700 -0.160 0.000 2.603 240 S HA 0.094 4.564 4.470 -0.000 0.000 0.220 240 S C 0.885 175.332 174.600 -0.255 0.000 0.967 240 S CA -0.162 57.876 58.200 -0.269 0.000 0.920 240 S CB -0.129 62.672 63.200 -0.665 0.000 0.773 240 S HN 0.249 nan 8.310 nan 0.000 0.529 241 I N 3.802 124.262 120.570 -0.183 0.000 2.455 241 I HA 0.143 4.313 4.170 -0.000 0.000 0.303 241 I C 0.244 176.309 176.117 -0.086 0.000 1.180 241 I CA -0.446 60.777 61.300 -0.129 0.000 1.469 241 I CB -0.407 37.539 38.000 -0.091 0.000 1.480 241 I HN 0.217 nan 8.210 nan 0.000 0.669 242 V N 0.000 119.864 119.914 -0.083 0.000 2.409 242 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 242 V CA 0.000 62.269 62.300 -0.051 0.000 1.235 242 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 242 V HN 0.000 nan 8.190 nan 0.000 0.556