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 1k9s_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATPHINAEMG DFADVVLMPG DPLRAKYIAE TFLEDAREVN NVRGMLGFTG DATA SEQUENCE TYKGRKISVM GHGMGIPSCS IYTKELITDF GVKKIIRVGS CGAVLPHVKL DATA SEQUENCE RDVVIGMGAC TDSKVNRIRF KDHDFAAIAD FDMVRNAVDA AKALGIDARV DATA SEQUENCE GNLFSADLFY SPDGEMFDVM EKYGILGVEM EAAGIYGVAA EFGAKALTIC DATA SEQUENCE TVSDHIRTHE QTTAAERQTT FNDMIKIALE SVLLGDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.644 177.584 0.101 0.000 1.274 1 A CA 0.000 52.144 52.037 0.178 0.000 0.836 1 A CB 0.000 19.076 19.000 0.126 0.000 0.831 2 T N -1.116 113.552 114.554 0.190 0.000 2.927 2 T HA 0.766 5.116 4.350 -0.000 0.000 0.286 2 T C -2.250 172.481 174.700 0.052 0.000 1.040 2 T CA -1.655 60.511 62.100 0.110 0.000 1.010 2 T CB 1.312 70.296 68.868 0.192 0.000 1.177 2 T HN 0.198 nan 8.240 nan 0.000 0.546 3 P HA 0.032 nan 4.420 nan 0.000 0.222 3 P C 0.338 177.358 177.300 -0.466 0.000 1.147 3 P CA 1.114 64.061 63.100 -0.255 0.000 0.790 3 P CB -0.066 31.432 31.700 -0.336 0.000 0.780 4 H N -2.772 116.316 119.070 0.030 0.000 3.058 4 H HA 0.366 4.922 4.556 -0.000 0.000 0.266 4 H C 0.287 175.716 175.328 0.168 0.000 1.135 4 H CA -0.130 55.948 56.048 0.051 0.000 1.174 4 H CB 0.422 30.108 29.762 -0.125 0.000 1.581 4 H HN 0.048 nan 8.280 nan 0.000 0.553 5 I N 1.211 121.925 120.570 0.240 0.000 2.497 5 I HA 0.103 4.273 4.170 -0.000 0.000 0.284 5 I C -0.456 175.789 176.117 0.213 0.000 1.060 5 I CA -0.403 61.033 61.300 0.227 0.000 1.071 5 I CB 1.896 40.019 38.000 0.205 0.000 1.216 5 I HN 0.222 nan 8.210 nan 0.000 0.442 6 N N 6.229 125.010 118.700 0.135 0.000 3.034 6 N HA 0.544 5.284 4.740 -0.000 0.000 0.265 6 N C -0.665 174.913 175.510 0.114 0.000 1.166 6 N CA 0.046 53.164 53.050 0.114 0.000 1.081 6 N CB 0.459 38.980 38.487 0.056 0.000 1.378 6 N HN 0.775 nan 8.380 nan 0.000 0.520 7 A N 1.727 124.685 122.820 0.229 0.000 2.583 7 A HA 0.611 4.931 4.320 -0.000 0.000 0.289 7 A C -1.325 176.532 177.584 0.453 0.000 1.151 7 A CA -0.727 51.440 52.037 0.217 0.000 0.695 7 A CB 1.564 20.597 19.000 0.056 0.000 1.290 7 A HN 0.429 nan 8.150 nan 0.000 0.419 8 E N -0.151 120.280 120.200 0.385 0.000 2.299 8 E HA 0.471 4.821 4.350 -0.000 0.000 0.265 8 E C -0.652 176.200 176.600 0.420 0.000 0.911 8 E CA -1.159 55.443 56.400 0.338 0.000 0.789 8 E CB 1.595 31.383 29.700 0.147 0.000 1.246 8 E HN 0.689 nan 8.360 nan 0.000 0.427 9 M N 1.032 120.757 119.600 0.209 0.000 2.290 9 M HA 0.192 4.672 4.480 -0.000 0.000 0.356 9 M C 0.920 177.339 176.300 0.199 0.000 1.448 9 M CA 1.597 57.011 55.300 0.190 0.000 0.993 9 M CB -0.561 32.051 32.600 0.019 0.000 1.934 9 M HN 0.718 nan 8.290 nan 0.000 0.461 10 G N 3.293 112.237 108.800 0.241 0.000 2.259 10 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 10 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 10 G C 0.668 175.636 174.900 0.114 0.000 1.001 10 G CA 0.229 45.419 45.100 0.150 0.000 0.627 10 G HN 0.663 nan 8.290 nan 0.000 0.501 11 D N 0.033 120.502 120.400 0.114 0.000 2.224 11 D HA 0.158 4.798 4.640 -0.000 0.000 0.205 11 D C 0.693 176.823 176.300 -0.283 0.000 0.965 11 D CA 0.659 54.593 54.000 -0.111 0.000 0.852 11 D CB -0.017 40.649 40.800 -0.222 0.000 0.947 11 D HN 0.395 nan 8.370 nan 0.000 0.494 12 F N 0.249 120.221 119.950 0.036 0.000 2.425 12 F HA 0.526 5.053 4.527 -0.000 0.000 0.331 12 F C 0.854 176.685 175.800 0.052 0.000 1.085 12 F CA -1.228 56.777 58.000 0.008 0.000 1.028 12 F CB 1.132 40.110 39.000 -0.037 0.000 1.177 12 F HN -0.253 nan 8.300 nan 0.000 0.487 13 A N 1.359 124.316 122.820 0.228 0.000 2.310 13 A HA 0.185 4.505 4.320 -0.000 0.000 0.260 13 A C 1.083 178.767 177.584 0.167 0.000 1.112 13 A CA -0.062 52.070 52.037 0.158 0.000 0.804 13 A CB 0.047 19.119 19.000 0.121 0.000 1.081 13 A HN 0.817 nan 8.150 nan 0.000 0.499 14 D N -0.729 119.743 120.400 0.121 0.000 2.348 14 D HA -0.046 4.594 4.640 -0.000 0.000 0.216 14 D C 0.431 176.783 176.300 0.087 0.000 0.970 14 D CA 0.919 54.980 54.000 0.102 0.000 0.889 14 D CB -0.251 40.598 40.800 0.081 0.000 0.912 14 D HN 0.289 nan 8.370 nan 0.000 0.524 15 V N 0.664 120.631 119.914 0.088 0.000 2.588 15 V HA 0.468 4.588 4.120 -0.000 0.000 0.304 15 V C -1.264 174.878 176.094 0.080 0.000 1.042 15 V CA -0.716 61.626 62.300 0.069 0.000 0.877 15 V CB 2.123 33.978 31.823 0.053 0.000 0.996 15 V HN -0.065 nan 8.190 nan 0.000 0.425 16 V N 7.561 127.515 119.914 0.066 0.000 2.531 16 V HA 0.507 4.627 4.120 -0.000 0.000 0.301 16 V C -0.450 175.673 176.094 0.049 0.000 1.034 16 V CA -0.677 61.667 62.300 0.073 0.000 0.865 16 V CB 1.561 33.414 31.823 0.049 0.000 0.995 16 V HN 0.767 nan 8.190 nan 0.000 0.424 17 L N 5.789 127.037 121.223 0.042 0.000 2.326 17 L HA 0.588 4.928 4.340 -0.000 0.000 0.278 17 L C 0.005 176.896 176.870 0.035 0.000 1.092 17 L CA 0.472 55.323 54.840 0.018 0.000 0.810 17 L CB 1.118 43.162 42.059 -0.024 0.000 1.153 17 L HN 0.577 nan 8.230 nan 0.000 0.439 18 M N 6.313 125.941 119.600 0.047 0.000 2.090 18 M HA 0.393 4.873 4.480 -0.000 0.000 0.277 18 M C -2.588 173.710 176.300 -0.003 0.000 0.935 18 M CA -1.470 53.861 55.300 0.052 0.000 0.966 18 M CB 2.211 34.907 32.600 0.161 0.000 1.635 18 M HN 0.267 nan 8.290 nan 0.000 0.446 19 P HA 0.288 nan 4.420 nan 0.000 0.280 19 P C 0.322 177.247 177.300 -0.626 0.000 1.272 19 P CA -0.255 62.724 63.100 -0.201 0.000 0.819 19 P CB 1.363 33.008 31.700 -0.092 0.000 1.122 20 G N -0.269 108.172 108.800 -0.599 0.000 2.464 20 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.217 20 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.217 20 G C 0.321 175.042 174.900 -0.298 0.000 1.138 20 G CA 0.409 45.089 45.100 -0.700 0.000 0.793 20 G HN 0.495 nan 8.290 nan 0.000 0.539 21 D N 0.622 120.914 120.400 -0.181 0.000 2.339 21 D HA 0.217 4.857 4.640 -0.000 0.000 0.241 21 D C -0.915 175.342 176.300 -0.072 0.000 1.183 21 D CA -2.542 51.402 54.000 -0.095 0.000 0.859 21 D CB 1.982 42.744 40.800 -0.064 0.000 1.067 21 D HN 0.036 nan 8.370 nan 0.000 0.484 22 P HA -0.134 nan 4.420 nan 0.000 0.220 22 P C 1.660 178.996 177.300 0.061 0.000 1.148 22 P CA 0.705 63.802 63.100 -0.005 0.000 0.803 22 P CB 0.447 32.137 31.700 -0.018 0.000 0.782 23 L N -0.753 120.490 121.223 0.034 0.000 2.217 23 L HA -0.024 4.316 4.340 -0.000 0.000 0.211 23 L C 3.046 179.950 176.870 0.057 0.000 1.107 23 L CA 1.006 55.875 54.840 0.049 0.000 0.783 23 L CB -0.665 41.402 42.059 0.013 0.000 0.919 23 L HN -0.048 nan 8.230 nan 0.000 0.442 24 R N 0.455 120.972 120.500 0.029 0.000 2.119 24 R HA -0.077 4.263 4.340 -0.000 0.000 0.222 24 R C 2.350 178.710 176.300 0.099 0.000 1.088 24 R CA 1.064 57.196 56.100 0.054 0.000 0.984 24 R CB -0.056 30.243 30.300 -0.001 0.000 0.884 24 R HN 0.287 nan 8.270 nan 0.000 0.447 25 A N 1.393 124.259 122.820 0.077 0.000 1.902 25 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 25 A C 2.053 179.653 177.584 0.025 0.000 1.181 25 A CA 1.593 53.693 52.037 0.105 0.000 0.623 25 A CB -0.426 18.683 19.000 0.181 0.000 0.818 25 A HN 0.349 nan 8.150 nan 0.000 0.443 26 K N -1.705 118.727 120.400 0.053 0.000 2.026 26 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 26 K C 1.955 178.414 176.600 -0.235 0.000 1.048 26 K CA 1.823 57.968 56.287 -0.236 0.000 0.929 26 K CB -0.420 32.112 32.500 0.054 0.000 0.713 26 K HN 0.521 nan 8.250 nan 0.000 0.439 27 Y N 1.352 121.575 120.300 -0.129 0.000 2.181 27 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 27 Y C 1.747 177.622 175.900 -0.041 0.000 1.146 27 Y CA 1.715 59.765 58.100 -0.084 0.000 1.164 27 Y CB -0.138 38.300 38.460 -0.036 0.000 0.982 27 Y HN 0.035 nan 8.280 nan 0.000 0.515 28 I N 0.146 120.724 120.570 0.013 0.000 2.179 28 I HA -0.338 3.832 4.170 -0.000 0.000 0.242 28 I C 2.692 178.771 176.117 -0.064 0.000 1.088 28 I CA 1.313 62.655 61.300 0.070 0.000 1.357 28 I CB -0.770 37.276 38.000 0.078 0.000 1.051 28 I HN 0.345 nan 8.210 nan 0.000 0.409 29 A N 0.367 123.038 122.820 -0.248 0.000 1.933 29 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 29 A C 2.189 179.587 177.584 -0.311 0.000 1.175 29 A CA 1.757 53.590 52.037 -0.340 0.000 0.628 29 A CB -0.557 17.933 19.000 -0.849 0.000 0.814 29 A HN 0.474 nan 8.150 nan 0.000 0.444 30 E N -1.494 118.479 120.200 -0.379 0.000 2.208 30 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 30 E C 1.959 178.363 176.600 -0.327 0.000 0.988 30 E CA 1.363 57.575 56.400 -0.313 0.000 0.828 30 E CB -0.067 29.458 29.700 -0.291 0.000 0.763 30 E HN 0.711 nan 8.360 nan 0.000 0.478 31 T N -1.966 112.313 114.554 -0.458 0.000 2.990 31 T HA 0.082 4.432 4.350 -0.000 0.000 0.249 31 T C 1.051 175.408 174.700 -0.572 0.000 1.039 31 T CA -0.038 61.722 62.100 -0.567 0.000 1.036 31 T CB 0.083 68.430 68.868 -0.869 0.000 0.994 31 T HN 0.013 nan 8.240 nan 0.000 0.489 32 F N 0.960 120.810 119.950 -0.167 0.000 2.694 32 F HA 0.554 5.081 4.527 -0.000 0.000 0.292 32 F C 0.721 176.564 175.800 0.072 0.000 1.121 32 F CA -0.401 57.586 58.000 -0.022 0.000 1.352 32 F CB 0.483 39.449 39.000 -0.057 0.000 1.107 32 F HN 0.061 nan 8.300 nan 0.000 0.597 33 L N 0.347 121.660 121.223 0.149 0.000 2.352 33 L HA 0.431 4.771 4.340 -0.000 0.000 0.269 33 L C -0.274 176.620 176.870 0.040 0.000 1.034 33 L CA -0.772 54.142 54.840 0.123 0.000 0.806 33 L CB 1.484 43.587 42.059 0.073 0.000 1.244 33 L HN -0.079 nan 8.230 nan 0.000 0.447 34 E N 0.515 120.741 120.200 0.044 0.000 2.202 34 E HA 0.165 4.514 4.350 -0.000 0.000 0.272 34 E C -0.944 175.661 176.600 0.008 0.000 0.951 34 E CA -0.691 55.712 56.400 0.006 0.000 0.813 34 E CB 1.213 30.912 29.700 -0.002 0.000 1.151 34 E HN 0.525 nan 8.360 nan 0.000 0.398 35 D N 0.231 120.628 120.400 -0.004 0.000 2.751 35 D HA -0.207 4.433 4.640 -0.000 0.000 0.233 35 D C -0.390 175.919 176.300 0.016 0.000 1.149 35 D CA 0.964 54.966 54.000 0.003 0.000 0.682 35 D CB -1.364 39.439 40.800 0.005 0.000 1.068 35 D HN 0.507 nan 8.370 nan 0.000 0.429 36 A N 0.927 123.756 122.820 0.014 0.000 2.477 36 A HA 0.406 4.726 4.320 -0.000 0.000 0.246 36 A C 0.955 178.595 177.584 0.093 0.000 1.078 36 A CA 0.030 52.096 52.037 0.047 0.000 0.770 36 A CB 0.512 19.511 19.000 -0.003 0.000 1.011 36 A HN 0.382 nan 8.150 nan 0.000 0.494 37 R N 1.946 122.521 120.500 0.125 0.000 2.686 37 R HA 0.555 4.895 4.340 -0.000 0.000 0.286 37 R C -0.585 175.785 176.300 0.116 0.000 0.969 37 R CA -0.705 55.459 56.100 0.106 0.000 0.898 37 R CB 1.402 31.713 30.300 0.019 0.000 1.183 37 R HN 0.713 nan 8.270 nan 0.000 0.456 38 E N 2.289 122.516 120.200 0.045 0.000 2.324 38 E HA 0.064 4.414 4.350 -0.000 0.000 0.271 38 E C 0.389 176.804 176.600 -0.308 0.000 1.028 38 E CA -0.436 55.773 56.400 -0.319 0.000 0.890 38 E CB 1.171 30.693 29.700 -0.295 0.000 1.004 38 E HN 0.615 nan 8.360 nan 0.000 0.431 39 V N 1.474 121.133 119.914 -0.426 0.000 3.605 39 V HA 0.332 4.452 4.120 -0.000 0.000 0.284 39 V C 0.295 176.199 176.094 -0.317 0.000 1.386 39 V CA -0.254 61.813 62.300 -0.387 0.000 1.053 39 V CB -0.163 31.293 31.823 -0.611 0.000 0.857 39 V HN 0.638 nan 8.190 nan 0.000 0.436 40 N N 1.135 119.652 118.700 -0.305 0.000 2.446 40 N HA 0.284 5.024 4.740 -0.000 0.000 0.272 40 N C -0.815 174.585 175.510 -0.183 0.000 1.127 40 N CA 0.386 53.338 53.050 -0.163 0.000 0.896 40 N CB 2.084 40.545 38.487 -0.044 0.000 1.658 40 N HN 0.477 nan 8.380 nan 0.000 0.483 41 N N 0.944 119.586 118.700 -0.097 0.000 2.081 41 N HA 0.064 4.804 4.740 -0.000 0.000 0.230 41 N C -0.727 174.774 175.510 -0.015 0.000 1.351 41 N CA -0.283 52.720 53.050 -0.078 0.000 0.840 41 N CB 0.725 39.165 38.487 -0.079 0.000 1.189 41 N HN 0.022 nan 8.380 nan 0.000 0.503 42 V N 2.428 122.353 119.914 0.019 0.000 2.644 42 V HA -0.038 4.082 4.120 -0.000 0.000 0.305 42 V C 1.107 177.253 176.094 0.086 0.000 1.053 42 V CA 0.598 62.933 62.300 0.058 0.000 1.186 42 V CB -0.143 31.735 31.823 0.091 0.000 0.895 42 V HN 0.516 nan 8.190 nan 0.000 0.490 43 R N 2.809 123.354 120.500 0.076 0.000 3.946 43 R HA -0.233 4.107 4.340 -0.000 0.000 0.329 43 R C 1.271 177.608 176.300 0.062 0.000 1.209 43 R CA 0.714 56.867 56.100 0.088 0.000 0.909 43 R CB -1.882 28.511 30.300 0.155 0.000 1.355 43 R HN 1.553 nan 8.270 nan 0.000 0.539 44 G N -0.229 108.591 108.800 0.033 0.000 2.155 44 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.257 44 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.257 44 G C 0.108 175.003 174.900 -0.008 0.000 0.983 44 G CA 0.481 45.588 45.100 0.012 0.000 0.676 44 G HN 0.247 nan 8.290 nan 0.000 0.528 45 M N 1.922 121.511 119.600 -0.019 0.000 3.213 45 M HA 0.504 4.984 4.480 -0.000 0.000 0.275 45 M C 0.793 177.016 176.300 -0.130 0.000 1.424 45 M CA -1.069 54.170 55.300 -0.101 0.000 1.561 45 M CB -0.554 31.932 32.600 -0.190 0.000 1.109 45 M HN 0.181 nan 8.290 nan 0.000 0.552 46 L N 2.318 123.481 121.223 -0.100 0.000 2.578 46 L HA 0.256 4.596 4.340 -0.000 0.000 0.279 46 L C 0.916 177.657 176.870 -0.215 0.000 1.227 46 L CA -0.032 54.696 54.840 -0.186 0.000 0.900 46 L CB -0.440 41.607 42.059 -0.020 0.000 1.144 46 L HN 0.704 nan 8.230 nan 0.000 0.496 47 G N 3.031 111.563 108.800 -0.448 0.000 2.591 47 G HA2 0.733 4.693 3.960 -0.000 0.000 0.306 47 G HA3 0.733 4.693 3.960 -0.000 0.000 0.306 47 G C -1.373 173.152 174.900 -0.625 0.000 1.334 47 G CA -0.347 44.599 45.100 -0.256 0.000 0.981 47 G HN 0.320 nan 8.290 nan 0.000 0.491 48 F N -0.397 119.521 119.950 -0.053 0.000 2.613 48 F HA 0.740 5.267 4.527 -0.000 0.000 0.314 48 F C 0.197 175.935 175.800 -0.102 0.000 1.075 48 F CA -0.806 57.139 58.000 -0.092 0.000 0.945 48 F CB 2.858 41.831 39.000 -0.045 0.000 1.310 48 F HN 0.361 nan 8.300 nan 0.000 0.467 49 T N 0.521 115.127 114.554 0.087 0.000 2.921 49 T HA 0.750 5.100 4.350 -0.000 0.000 0.297 49 T C -0.265 174.468 174.700 0.056 0.000 1.013 49 T CA -0.785 61.332 62.100 0.028 0.000 0.990 49 T CB 1.802 70.620 68.868 -0.084 0.000 1.023 49 T HN 1.017 nan 8.240 nan 0.000 0.447 50 G N 1.285 110.123 108.800 0.064 0.000 2.753 50 G HA2 0.771 4.731 3.960 -0.000 0.000 0.303 50 G HA3 0.771 4.731 3.960 -0.000 0.000 0.303 50 G C -0.930 174.012 174.900 0.071 0.000 1.242 50 G CA -0.406 44.729 45.100 0.057 0.000 0.810 50 G HN 0.885 nan 8.290 nan 0.000 0.515 51 T N -2.860 111.740 114.554 0.077 0.000 2.907 51 T HA 0.655 5.005 4.350 -0.000 0.000 0.292 51 T C -1.724 173.071 174.700 0.158 0.000 1.043 51 T CA -0.640 61.518 62.100 0.097 0.000 1.003 51 T CB 2.250 71.151 68.868 0.054 0.000 1.084 51 T HN 0.952 nan 8.240 nan 0.000 0.483 52 Y N 1.606 121.924 120.300 0.030 0.000 2.332 52 Y HA 0.433 4.983 4.550 -0.000 0.000 0.326 52 Y C 0.288 176.206 175.900 0.030 0.000 0.978 52 Y CA -1.013 57.110 58.100 0.038 0.000 1.205 52 Y CB 0.978 39.465 38.460 0.045 0.000 1.131 52 Y HN 0.970 nan 8.280 nan 0.000 0.462 53 K N 4.871 125.029 120.400 -0.403 0.000 3.156 53 K HA -0.255 4.065 4.320 -0.000 0.000 0.266 53 K C 0.974 177.508 176.600 -0.110 0.000 0.966 53 K CA 1.045 57.147 56.287 -0.308 0.000 0.719 53 K CB -1.586 30.655 32.500 -0.431 0.000 1.333 53 K HN 1.338 nan 8.250 nan 0.000 0.468 54 G N -0.271 108.498 108.800 -0.053 0.000 2.205 54 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.261 54 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.261 54 G C 0.067 174.983 174.900 0.026 0.000 0.980 54 G CA 0.401 45.495 45.100 -0.009 0.000 0.632 54 G HN 0.298 nan 8.290 nan 0.000 0.533 55 R N 1.138 121.672 120.500 0.057 0.000 2.254 55 R HA 0.382 4.722 4.340 -0.000 0.000 0.318 55 R C 0.397 176.756 176.300 0.097 0.000 1.031 55 R CA -0.518 55.633 56.100 0.085 0.000 0.905 55 R CB 0.733 31.106 30.300 0.123 0.000 1.050 55 R HN 0.376 nan 8.270 nan 0.000 0.456 56 K N 4.667 125.113 120.400 0.076 0.000 2.412 56 K HA 0.181 4.501 4.320 -0.000 0.000 0.281 56 K C -0.491 176.161 176.600 0.087 0.000 1.027 56 K CA 0.251 56.583 56.287 0.075 0.000 0.989 56 K CB 0.405 32.942 32.500 0.062 0.000 0.935 56 K HN 0.508 nan 8.250 nan 0.000 0.475 57 I N 2.036 122.660 120.570 0.090 0.000 2.752 57 I HA 0.128 4.298 4.170 -0.000 0.000 0.295 57 I C -0.782 175.392 176.117 0.095 0.000 1.219 57 I CA -0.758 60.595 61.300 0.089 0.000 1.030 57 I CB 2.579 40.625 38.000 0.078 0.000 1.259 57 I HN 0.554 nan 8.210 nan 0.000 0.423 58 S N 3.203 118.975 115.700 0.119 0.000 2.621 58 S HA 0.731 5.201 4.470 -0.000 0.000 0.302 58 S C -1.080 173.611 174.600 0.152 0.000 1.093 58 S CA -0.657 57.639 58.200 0.160 0.000 1.017 58 S CB 2.703 66.078 63.200 0.292 0.000 1.077 58 S HN 0.402 nan 8.310 nan 0.000 0.517 59 V N 3.607 123.633 119.914 0.186 0.000 2.668 59 V HA 0.774 4.894 4.120 -0.000 0.000 0.304 59 V C -1.358 174.861 176.094 0.209 0.000 1.071 59 V CA -0.462 61.931 62.300 0.156 0.000 0.894 59 V CB 1.604 33.494 31.823 0.111 0.000 1.008 59 V HN 0.956 nan 8.190 nan 0.000 0.425 60 M N 5.414 125.087 119.600 0.122 0.000 2.413 60 M HA 0.719 5.199 4.480 -0.000 0.000 0.287 60 M C 0.016 176.280 176.300 -0.061 0.000 1.186 60 M CA -0.196 55.139 55.300 0.058 0.000 0.927 60 M CB 2.103 34.740 32.600 0.061 0.000 1.715 60 M HN 0.857 nan 8.290 nan 0.000 0.478 61 G N 1.005 109.728 108.800 -0.127 0.000 2.569 61 G HA2 0.310 4.270 3.960 -0.000 0.000 0.249 61 G HA3 0.310 4.270 3.960 -0.000 0.000 0.249 61 G C -0.218 174.483 174.900 -0.331 0.000 1.216 61 G CA 0.003 44.962 45.100 -0.236 0.000 0.845 61 G HN 1.015 nan 8.290 nan 0.000 0.568 62 H N -1.329 117.629 119.070 -0.186 0.000 3.058 62 H HA 0.453 5.009 4.556 -0.000 0.000 0.266 62 H C 1.017 176.352 175.328 0.012 0.000 1.135 62 H CA -0.190 55.764 56.048 -0.156 0.000 1.174 62 H CB -0.220 29.533 29.762 -0.015 0.000 1.581 62 H HN 1.319 nan 8.280 nan 0.000 0.553 63 G N 0.834 109.703 108.800 0.114 0.000 2.828 63 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.463 63 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.463 63 G C -0.478 174.578 174.900 0.260 0.000 1.394 63 G CA -0.283 44.921 45.100 0.174 0.000 0.862 63 G HN 0.374 nan 8.290 nan 0.000 0.540 64 M N 1.083 120.779 119.600 0.160 0.000 2.209 64 M HA 0.569 5.049 4.480 -0.000 0.000 0.355 64 M C 0.722 177.090 176.300 0.113 0.000 1.171 64 M CA 0.678 56.065 55.300 0.144 0.000 1.069 64 M CB 1.242 33.895 32.600 0.089 0.000 1.622 64 M HN 2.518 nan 8.290 nan 0.000 0.459 65 G N 1.996 110.852 108.800 0.093 0.000 2.675 65 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 65 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 65 G C 0.102 174.999 174.900 -0.003 0.000 1.215 65 G CA -0.920 44.209 45.100 0.047 0.000 0.777 65 G HN 0.798 nan 8.290 nan 0.000 0.638 66 I N 1.342 121.895 120.570 -0.029 0.000 2.163 66 I HA -0.130 4.039 4.170 -0.000 0.000 0.243 66 I C 0.239 176.326 176.117 -0.050 0.000 1.085 66 I CA 2.051 63.315 61.300 -0.061 0.000 1.347 66 I CB -0.742 37.221 38.000 -0.061 0.000 1.044 66 I HN 0.451 nan 8.210 nan 0.000 0.408 67 P HA -0.173 nan 4.420 nan 0.000 0.215 67 P C 1.903 179.166 177.300 -0.061 0.000 1.153 67 P CA 1.540 64.615 63.100 -0.041 0.000 0.853 67 P CB 0.032 31.717 31.700 -0.024 0.000 0.788 68 S N -0.663 115.026 115.700 -0.019 0.000 2.348 68 S HA -0.187 4.283 4.470 -0.000 0.000 0.221 68 S C 2.149 176.781 174.600 0.053 0.000 1.033 68 S CA 1.746 59.956 58.200 0.016 0.000 1.010 68 S CB -1.343 61.931 63.200 0.123 0.000 0.891 68 S HN 0.368 nan 8.310 nan 0.000 0.442 69 C N 1.041 120.366 119.300 0.042 0.000 2.432 69 C HA 0.148 4.608 4.460 -0.000 0.000 0.280 69 C C 2.711 177.680 174.990 -0.035 0.000 1.353 69 C CA 0.735 59.754 59.018 0.002 0.000 1.766 69 C CB -1.766 25.763 27.740 -0.352 0.000 1.924 69 C HN 0.485 nan 8.230 nan 0.000 0.509 70 S N 1.469 117.126 115.700 -0.071 0.000 2.402 70 S HA -0.004 4.466 4.470 -0.000 0.000 0.229 70 S C 1.678 176.212 174.600 -0.111 0.000 1.021 70 S CA 1.663 59.824 58.200 -0.066 0.000 0.974 70 S CB -0.394 62.776 63.200 -0.050 0.000 0.800 70 S HN 0.718 nan 8.310 nan 0.000 0.484 71 I N 0.107 120.549 120.570 -0.213 0.000 2.163 71 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 71 I C 2.011 177.924 176.117 -0.340 0.000 1.081 71 I CA 1.395 62.470 61.300 -0.375 0.000 1.353 71 I CB -0.356 37.218 38.000 -0.711 0.000 1.054 71 I HN 0.250 nan 8.210 nan 0.000 0.407 72 Y N 0.992 121.215 120.300 -0.128 0.000 2.181 72 Y HA -0.255 4.295 4.550 -0.000 0.000 0.288 72 Y C 3.059 178.897 175.900 -0.105 0.000 1.146 72 Y CA 1.826 59.869 58.100 -0.094 0.000 1.164 72 Y CB -1.382 37.047 38.460 -0.051 0.000 0.982 72 Y HN 0.307 nan 8.280 nan 0.000 0.515 73 T N -1.737 112.849 114.554 0.054 0.000 2.821 73 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 73 T C 1.984 176.642 174.700 -0.069 0.000 1.046 73 T CA 1.264 63.363 62.100 -0.002 0.000 1.139 73 T CB -0.161 68.711 68.868 0.007 0.000 0.871 73 T HN 0.063 nan 8.240 nan 0.000 0.454 74 K N 1.670 121.988 120.400 -0.137 0.000 2.002 74 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 74 K C 2.186 178.607 176.600 -0.299 0.000 1.048 74 K CA 1.838 57.915 56.287 -0.350 0.000 0.930 74 K CB -0.479 31.784 32.500 -0.396 0.000 0.714 74 K HN 0.586 nan 8.250 nan 0.000 0.438 75 E N 0.633 120.743 120.200 -0.150 0.000 2.110 75 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 75 E C 2.231 178.888 176.600 0.094 0.000 0.988 75 E CA 1.122 57.508 56.400 -0.024 0.000 0.804 75 E CB -0.099 29.651 29.700 0.084 0.000 0.745 75 E HN 0.250 nan 8.360 nan 0.000 0.458 76 L N 0.573 121.814 121.223 0.029 0.000 2.046 76 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 76 L C 2.428 179.322 176.870 0.040 0.000 1.077 76 L CA 1.011 55.852 54.840 0.002 0.000 0.747 76 L CB -0.343 41.602 42.059 -0.190 0.000 0.896 76 L HN 0.178 nan 8.230 nan 0.000 0.432 77 I N -0.411 120.142 120.570 -0.029 0.000 2.163 77 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 77 I C 2.710 178.804 176.117 -0.039 0.000 1.081 77 I CA 1.951 63.239 61.300 -0.021 0.000 1.353 77 I CB -0.524 37.463 38.000 -0.023 0.000 1.054 77 I HN 0.401 nan 8.210 nan 0.000 0.407 78 T N -2.958 111.519 114.554 -0.128 0.000 2.942 78 T HA -0.046 4.304 4.350 -0.000 0.000 0.265 78 T C 1.093 175.720 174.700 -0.123 0.000 1.062 78 T CA 1.258 63.285 62.100 -0.121 0.000 1.139 78 T CB -0.254 68.491 68.868 -0.205 0.000 0.883 78 T HN 0.221 nan 8.240 nan 0.000 0.468 79 D N -0.651 119.651 120.400 -0.163 0.000 2.441 79 D HA 0.299 4.939 4.640 -0.000 0.000 0.210 79 D C 0.191 176.116 176.300 -0.625 0.000 1.102 79 D CA -0.001 53.773 54.000 -0.377 0.000 0.840 79 D CB 0.279 40.786 40.800 -0.487 0.000 0.990 79 D HN 0.428 nan 8.370 nan 0.000 0.505 80 F N -0.578 119.361 119.950 -0.018 0.000 2.772 80 F HA 0.320 4.847 4.527 -0.000 0.000 0.316 80 F C 1.586 177.411 175.800 0.041 0.000 1.114 80 F CA -0.328 57.692 58.000 0.034 0.000 1.191 80 F CB 1.043 40.050 39.000 0.010 0.000 1.065 80 F HN -0.037 nan 8.300 nan 0.000 0.534 81 G N 1.131 109.999 108.800 0.114 0.000 2.168 81 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 81 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 81 G C 0.195 175.156 174.900 0.102 0.000 0.997 81 G CA 0.266 45.422 45.100 0.093 0.000 0.708 81 G HN 0.166 nan 8.290 nan 0.000 0.520 82 V N -0.071 119.903 119.914 0.101 0.000 2.585 82 V HA 0.200 4.320 4.120 -0.000 0.000 0.296 82 V C 1.485 177.618 176.094 0.064 0.000 1.035 82 V CA 1.257 63.603 62.300 0.077 0.000 1.084 82 V CB 1.390 33.231 31.823 0.030 0.000 0.953 82 V HN 0.468 nan 8.190 nan 0.000 0.483 83 K N 2.858 123.297 120.400 0.065 0.000 2.350 83 K HA 0.261 4.581 4.320 -0.000 0.000 0.196 83 K C 0.184 176.818 176.600 0.057 0.000 1.084 83 K CA 0.340 56.663 56.287 0.060 0.000 0.967 83 K CB 0.464 32.998 32.500 0.057 0.000 0.950 83 K HN 0.498 nan 8.250 nan 0.000 0.512 84 K N 1.147 121.580 120.400 0.054 0.000 2.378 84 K HA 0.470 4.790 4.320 -0.000 0.000 0.252 84 K C -1.110 175.521 176.600 0.051 0.000 0.931 84 K CA -0.446 55.871 56.287 0.050 0.000 0.794 84 K CB 2.557 35.081 32.500 0.041 0.000 1.181 84 K HN -0.102 nan 8.250 nan 0.000 0.425 85 I N 3.897 124.502 120.570 0.059 0.000 2.466 85 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 85 I C -0.705 175.453 176.117 0.068 0.000 1.026 85 I CA -0.718 60.618 61.300 0.060 0.000 1.078 85 I CB 1.644 39.682 38.000 0.064 0.000 1.249 85 I HN 0.415 nan 8.210 nan 0.000 0.429 86 I N 6.258 126.860 120.570 0.054 0.000 2.420 86 I HA 0.376 4.546 4.170 -0.000 0.000 0.282 86 I C 0.021 176.172 176.117 0.056 0.000 1.019 86 I CA -0.589 60.741 61.300 0.049 0.000 1.130 86 I CB 1.434 39.443 38.000 0.014 0.000 1.262 86 I HN 0.548 nan 8.210 nan 0.000 0.454 87 R N 6.566 127.111 120.500 0.074 0.000 2.340 87 R HA 0.497 4.837 4.340 -0.000 0.000 0.300 87 R C -0.912 175.428 176.300 0.067 0.000 1.069 87 R CA -0.346 55.813 56.100 0.098 0.000 0.984 87 R CB 1.095 31.450 30.300 0.091 0.000 1.003 87 R HN 0.499 nan 8.270 nan 0.000 0.459 88 V N 2.302 122.251 119.914 0.059 0.000 2.305 88 V HA 0.694 4.814 4.120 -0.000 0.000 0.275 88 V C 0.175 176.303 176.094 0.058 0.000 1.020 88 V CA -0.430 61.890 62.300 0.033 0.000 0.811 88 V CB 0.857 32.677 31.823 -0.005 0.000 1.031 88 V HN 0.883 nan 8.190 nan 0.000 0.439 89 G N 3.196 112.039 108.800 0.072 0.000 3.209 89 G HA2 0.840 4.800 3.960 -0.000 0.000 0.236 89 G HA3 0.840 4.800 3.960 -0.000 0.000 0.236 89 G C -0.417 174.546 174.900 0.106 0.000 1.329 89 G CA -0.170 44.989 45.100 0.097 0.000 1.015 89 G HN 1.150 nan 8.290 nan 0.000 0.571 90 S N -2.431 113.344 115.700 0.125 0.000 2.638 90 S HA 0.775 5.245 4.470 -0.000 0.000 0.302 90 S C -0.334 174.307 174.600 0.068 0.000 1.096 90 S CA -0.261 58.009 58.200 0.117 0.000 0.953 90 S CB 1.171 64.536 63.200 0.274 0.000 1.107 90 S HN 1.943 nan 8.310 nan 0.000 0.503 91 C N -0.868 118.442 119.300 0.017 0.000 3.307 91 C HA 0.929 5.389 4.460 -0.000 0.000 0.333 91 C C 0.259 175.214 174.990 -0.059 0.000 1.291 91 C CA -0.351 58.664 59.018 -0.006 0.000 1.273 91 C CB 0.691 28.418 27.740 -0.021 0.000 1.580 91 C HN 1.317 nan 8.230 nan 0.000 0.481 92 G N 0.458 109.194 108.800 -0.106 0.000 2.367 92 G HA2 0.774 4.734 3.960 -0.000 0.000 0.314 92 G HA3 0.774 4.734 3.960 -0.000 0.000 0.314 92 G C -0.239 174.505 174.900 -0.261 0.000 1.130 92 G CA 0.131 45.111 45.100 -0.199 0.000 0.864 92 G HN 1.762 nan 8.290 nan 0.000 0.486 93 A N 0.646 123.231 122.820 -0.391 0.000 2.320 93 A HA 0.659 4.979 4.320 -0.000 0.000 0.334 93 A C 0.925 178.101 177.584 -0.680 0.000 1.147 93 A CA -0.101 51.650 52.037 -0.477 0.000 0.820 93 A CB 1.789 20.501 19.000 -0.480 0.000 1.218 93 A HN 1.583 nan 8.150 nan 0.000 0.482 94 V N -0.232 119.428 119.914 -0.422 0.000 3.612 94 V HA 0.356 4.476 4.120 -0.000 0.000 0.268 94 V C 0.401 176.420 176.094 -0.125 0.000 1.365 94 V CA 0.144 62.260 62.300 -0.305 0.000 1.044 94 V CB -1.148 30.570 31.823 -0.174 0.000 0.820 94 V HN 0.553 nan 8.190 nan 0.000 0.444 95 L N 2.852 124.013 121.223 -0.104 0.000 2.380 95 L HA 0.320 4.660 4.340 -0.000 0.000 0.273 95 L C -0.693 176.242 176.870 0.110 0.000 1.138 95 L CA -1.388 53.440 54.840 -0.022 0.000 0.832 95 L CB 1.200 43.236 42.059 -0.039 0.000 1.124 95 L HN 0.059 nan 8.230 nan 0.000 0.454 96 P HA -0.195 nan 4.420 nan 0.000 0.218 96 P C 0.923 178.328 177.300 0.175 0.000 1.148 96 P CA 1.659 64.790 63.100 0.052 0.000 0.822 96 P CB 0.044 31.706 31.700 -0.062 0.000 0.784 97 H N -1.452 117.644 119.070 0.043 0.000 2.539 97 H HA 0.177 4.733 4.556 -0.000 0.000 0.267 97 H C 0.342 175.692 175.328 0.037 0.000 0.982 97 H CA -0.745 55.318 56.048 0.025 0.000 1.146 97 H CB 0.361 30.128 29.762 0.008 0.000 1.382 97 H HN -0.053 nan 8.280 nan 0.000 0.577 98 V N 2.448 122.466 119.914 0.175 0.000 2.465 98 V HA 0.110 4.230 4.120 -0.000 0.000 0.279 98 V C 0.160 176.341 176.094 0.145 0.000 1.045 98 V CA -0.301 62.060 62.300 0.102 0.000 0.938 98 V CB 1.427 33.263 31.823 0.021 0.000 0.986 98 V HN 0.253 nan 8.190 nan 0.000 0.467 99 K N 3.369 123.819 120.400 0.083 0.000 2.238 99 K HA 0.584 4.904 4.320 -0.000 0.000 0.239 99 K C -0.899 175.723 176.600 0.037 0.000 0.987 99 K CA -1.179 55.160 56.287 0.086 0.000 0.857 99 K CB 1.679 34.203 32.500 0.040 0.000 1.154 99 K HN 0.307 nan 8.250 nan 0.000 0.439 100 L N 2.290 123.540 121.223 0.046 0.000 2.559 100 L HA -0.086 4.254 4.340 -0.000 0.000 0.282 100 L C 0.758 177.602 176.870 -0.043 0.000 1.232 100 L CA 1.369 56.212 54.840 0.005 0.000 0.885 100 L CB -0.427 41.655 42.059 0.038 0.000 1.131 100 L HN 0.671 nan 8.230 nan 0.000 0.498 101 R N 0.140 120.558 120.500 -0.135 0.000 3.922 101 R HA -0.192 4.148 4.340 -0.000 0.000 0.447 101 R C -0.279 175.928 176.300 -0.156 0.000 1.035 101 R CA 0.966 56.949 56.100 -0.196 0.000 1.289 101 R CB -1.517 28.742 30.300 -0.067 0.000 1.906 101 R HN 0.683 nan 8.270 nan 0.000 0.540 102 D N 0.247 120.578 120.400 -0.115 0.000 2.382 102 D HA 0.230 4.870 4.640 -0.000 0.000 0.240 102 D C 0.054 176.288 176.300 -0.110 0.000 1.146 102 D CA 0.133 54.085 54.000 -0.080 0.000 0.897 102 D CB 0.950 41.722 40.800 -0.047 0.000 1.197 102 D HN -0.139 nan 8.370 nan 0.000 0.432 103 V N 2.090 121.958 119.914 -0.077 0.000 2.427 103 V HA 0.394 4.514 4.120 -0.000 0.000 0.286 103 V C 0.088 176.153 176.094 -0.049 0.000 1.034 103 V CA -0.665 61.590 62.300 -0.075 0.000 0.893 103 V CB 1.517 33.307 31.823 -0.055 0.000 0.982 103 V HN 0.381 nan 8.190 nan 0.000 0.452 104 V N 3.622 123.509 119.914 -0.046 0.000 2.735 104 V HA 0.694 4.814 4.120 -0.000 0.000 0.310 104 V C -0.657 175.432 176.094 -0.009 0.000 1.061 104 V CA -0.754 61.532 62.300 -0.024 0.000 0.913 104 V CB 1.946 33.754 31.823 -0.024 0.000 1.005 104 V HN 0.648 nan 8.190 nan 0.000 0.428 105 I N 3.667 124.240 120.570 0.004 0.000 2.362 105 I HA 0.592 4.762 4.170 -0.000 0.000 0.289 105 I C 0.917 177.060 176.117 0.042 0.000 0.994 105 I CA -0.440 60.870 61.300 0.018 0.000 1.158 105 I CB 1.848 39.850 38.000 0.003 0.000 1.315 105 I HN 0.914 nan 8.210 nan 0.000 0.451 106 G N 6.309 115.157 108.800 0.080 0.000 2.663 106 G HA2 0.301 4.261 3.960 -0.000 0.000 0.320 106 G HA3 0.301 4.261 3.960 -0.000 0.000 0.320 106 G C 0.884 175.875 174.900 0.152 0.000 0.937 106 G CA -0.534 44.640 45.100 0.124 0.000 1.332 106 G HN 0.872 nan 8.290 nan 0.000 0.461 107 M N 2.345 121.989 119.600 0.073 0.000 2.394 107 M HA 0.244 4.724 4.480 -0.000 0.000 0.264 107 M C 0.800 177.097 176.300 -0.005 0.000 1.073 107 M CA 1.276 56.585 55.300 0.014 0.000 1.111 107 M CB 0.426 33.036 32.600 0.018 0.000 1.401 107 M HN 0.308 nan 8.290 nan 0.000 0.448 108 G N 0.121 108.968 108.800 0.078 0.000 2.642 108 G HA2 0.755 4.715 3.960 -0.000 0.000 0.293 108 G HA3 0.755 4.715 3.960 -0.000 0.000 0.293 108 G C -2.068 172.933 174.900 0.169 0.000 1.341 108 G CA -0.516 44.636 45.100 0.086 0.000 0.916 108 G HN 0.429 nan 8.290 nan 0.000 0.474 109 A N -0.139 122.770 122.820 0.149 0.000 2.414 109 A HA 0.605 4.925 4.320 -0.000 0.000 0.286 109 A C -0.096 177.455 177.584 -0.055 0.000 1.073 109 A CA -0.521 51.543 52.037 0.045 0.000 0.727 109 A CB 0.400 19.385 19.000 -0.025 0.000 1.215 109 A HN 0.991 nan 8.150 nan 0.000 0.430 110 C N 0.638 119.879 119.300 -0.098 0.000 2.563 110 C HA 0.934 5.394 4.460 -0.000 0.000 0.358 110 C C 1.045 175.722 174.990 -0.521 0.000 1.336 110 C CA 0.018 58.923 59.018 -0.189 0.000 2.454 110 C CB 1.152 28.882 27.740 -0.017 0.000 2.448 110 C HN 0.982 nan 8.230 nan 0.000 0.670 111 T N -0.578 113.615 114.554 -0.603 0.000 2.886 111 T HA 0.339 4.689 4.350 -0.000 0.000 0.330 111 T C -0.937 173.482 174.700 -0.469 0.000 1.488 111 T CA -0.370 61.266 62.100 -0.774 0.000 1.054 111 T CB 1.134 69.775 68.868 -0.378 0.000 1.348 111 T HN 0.786 nan 8.240 nan 0.000 0.489 112 D N 0.980 121.184 120.400 -0.327 0.000 2.402 112 D HA 0.271 4.911 4.640 -0.000 0.000 0.216 112 D C 0.722 177.006 176.300 -0.027 0.000 1.128 112 D CA -0.229 53.760 54.000 -0.018 0.000 0.833 112 D CB 0.334 41.247 40.800 0.188 0.000 0.971 112 D HN 0.314 nan 8.370 nan 0.000 0.503 113 S N -0.022 115.632 115.700 -0.076 0.000 2.617 113 S HA 0.243 4.713 4.470 -0.000 0.000 0.269 113 S C 0.814 175.397 174.600 -0.028 0.000 1.292 113 S CA -0.553 57.621 58.200 -0.043 0.000 1.010 113 S CB 1.472 64.636 63.200 -0.060 0.000 0.944 113 S HN 0.089 nan 8.310 nan 0.000 0.536 114 K N 1.646 122.037 120.400 -0.014 0.000 2.374 114 K HA 0.119 4.439 4.320 -0.000 0.000 0.196 114 K C 1.630 178.225 176.600 -0.008 0.000 1.023 114 K CA 0.515 56.798 56.287 -0.007 0.000 1.103 114 K CB -0.090 32.407 32.500 -0.003 0.000 0.848 114 K HN 0.626 nan 8.250 nan 0.000 0.528 115 V N -1.636 118.268 119.914 -0.016 0.000 2.407 115 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 115 V C 1.267 177.348 176.094 -0.021 0.000 1.055 115 V CA 1.882 64.170 62.300 -0.020 0.000 1.049 115 V CB -0.654 31.152 31.823 -0.027 0.000 0.662 115 V HN 0.303 nan 8.190 nan 0.000 0.455 116 N N 0.069 118.765 118.700 -0.007 0.000 2.354 116 N HA 0.010 4.750 4.740 -0.000 0.000 0.179 116 N C 2.034 177.575 175.510 0.051 0.000 1.021 116 N CA 0.771 53.819 53.050 -0.003 0.000 0.887 116 N CB -0.147 38.386 38.487 0.077 0.000 0.974 116 N HN 0.489 nan 8.380 nan 0.000 0.437 117 R N 0.667 121.200 120.500 0.054 0.000 2.115 117 R HA 0.032 4.372 4.340 -0.000 0.000 0.230 117 R C 1.908 178.222 176.300 0.025 0.000 1.111 117 R CA 0.777 56.915 56.100 0.064 0.000 0.976 117 R CB -0.161 30.159 30.300 0.033 0.000 0.870 117 R HN 0.271 nan 8.270 nan 0.000 0.445 118 I N 0.352 120.923 120.570 0.002 0.000 2.315 118 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 118 I C 2.250 178.355 176.117 -0.020 0.000 1.117 118 I CA 1.311 62.600 61.300 -0.017 0.000 1.404 118 I CB -0.102 37.886 38.000 -0.020 0.000 1.071 118 I HN 0.121 nan 8.210 nan 0.000 0.419 119 R N -0.378 120.112 120.500 -0.017 0.000 2.119 119 R HA -0.062 4.278 4.340 -0.000 0.000 0.222 119 R C 0.995 177.332 176.300 0.061 0.000 1.088 119 R CA 0.964 57.045 56.100 -0.032 0.000 0.984 119 R CB -0.011 30.215 30.300 -0.123 0.000 0.884 119 R HN 0.147 nan 8.270 nan 0.000 0.447 120 F N 1.682 121.560 119.950 -0.119 0.000 2.925 120 F HA 0.256 4.783 4.527 -0.000 0.000 0.302 120 F C -0.167 175.592 175.800 -0.068 0.000 1.189 120 F CA -0.674 57.288 58.000 -0.064 0.000 1.346 120 F CB -0.116 38.893 39.000 0.015 0.000 0.954 120 F HN -0.154 nan 8.300 nan 0.000 0.506 121 K N 1.056 121.375 120.400 -0.135 0.000 3.035 121 K HA -0.319 4.001 4.320 -0.000 0.000 0.262 121 K C 0.233 176.560 176.600 -0.454 0.000 1.024 121 K CA 1.120 57.239 56.287 -0.280 0.000 0.748 121 K CB -1.327 30.977 32.500 -0.328 0.000 1.247 121 K HN 0.538 nan 8.250 nan 0.000 0.482 122 D N -1.123 119.147 120.400 -0.218 0.000 3.012 122 D HA -0.175 4.465 4.640 -0.000 0.000 0.222 122 D C -0.002 176.208 176.300 -0.150 0.000 1.167 122 D CA 1.597 55.493 54.000 -0.173 0.000 0.854 122 D CB -0.310 40.382 40.800 -0.180 0.000 1.107 122 D HN 0.553 nan 8.370 nan 0.000 0.421 123 H N -0.301 118.849 119.070 0.133 0.000 2.760 123 H HA 0.485 5.041 4.556 -0.000 0.000 0.301 123 H C -0.026 175.475 175.328 0.288 0.000 1.498 123 H CA -0.351 55.802 56.048 0.175 0.000 1.525 123 H CB 0.281 30.120 29.762 0.129 0.000 1.771 123 H HN -0.050 nan 8.280 nan 0.000 0.827 124 D N 0.822 121.466 120.400 0.407 0.000 2.347 124 D HA 0.114 4.754 4.640 -0.000 0.000 0.235 124 D C -0.592 175.837 176.300 0.215 0.000 1.149 124 D CA -0.153 53.992 54.000 0.242 0.000 0.850 124 D CB -0.069 40.800 40.800 0.116 0.000 1.061 124 D HN 0.160 nan 8.370 nan 0.000 0.487 125 F N 2.281 122.177 119.950 -0.091 0.000 2.410 125 F HA 0.504 5.031 4.527 -0.000 0.000 0.349 125 F C -0.057 175.596 175.800 -0.246 0.000 1.117 125 F CA -1.434 56.274 58.000 -0.488 0.000 1.104 125 F CB 0.917 39.484 39.000 -0.722 0.000 1.122 125 F HN 0.322 nan 8.300 nan 0.000 0.483 126 A N 6.014 128.281 122.820 -0.921 0.000 2.437 126 A HA 0.591 4.911 4.320 -0.000 0.000 0.303 126 A C 0.084 177.114 177.584 -0.924 0.000 1.324 126 A CA -0.110 51.536 52.037 -0.651 0.000 0.983 126 A CB -0.901 17.837 19.000 -0.437 0.000 1.142 126 A HN 1.119 nan 8.150 nan 0.000 0.541 127 A N 4.167 126.704 122.820 -0.471 0.000 2.410 127 A HA 0.526 4.846 4.320 -0.000 0.000 0.292 127 A C 0.307 177.868 177.584 -0.037 0.000 1.232 127 A CA -0.200 51.758 52.037 -0.132 0.000 0.893 127 A CB -0.776 18.321 19.000 0.163 0.000 1.131 127 A HN 1.197 nan 8.150 nan 0.000 0.530 128 I N -0.607 119.818 120.570 -0.241 0.000 2.846 128 I HA 0.884 5.054 4.170 -0.000 0.000 0.307 128 I C 0.279 175.868 176.117 -0.880 0.000 1.053 128 I CA -1.205 59.845 61.300 -0.417 0.000 1.050 128 I CB 2.102 39.933 38.000 -0.281 0.000 1.239 128 I HN 0.482 nan 8.210 nan 0.000 0.439 129 A N 2.256 124.518 122.820 -0.930 0.000 2.259 129 A HA 0.318 4.638 4.320 -0.000 0.000 0.278 129 A C -0.559 176.829 177.584 -0.328 0.000 1.107 129 A CA -0.245 51.294 52.037 -0.829 0.000 0.828 129 A CB 0.340 19.066 19.000 -0.457 0.000 1.111 129 A HN 0.883 nan 8.150 nan 0.000 0.498 130 D N -0.831 119.457 120.400 -0.186 0.000 2.348 130 D HA 0.211 4.851 4.640 -0.000 0.000 0.253 130 D C 0.670 176.955 176.300 -0.025 0.000 1.161 130 D CA -0.214 53.750 54.000 -0.059 0.000 0.876 130 D CB 0.195 40.978 40.800 -0.029 0.000 1.160 130 D HN 0.356 nan 8.370 nan 0.000 0.459 131 F N 3.543 123.447 119.950 -0.077 0.000 2.095 131 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 131 F C 1.624 177.403 175.800 -0.036 0.000 1.104 131 F CA 1.679 59.644 58.000 -0.057 0.000 1.232 131 F CB -0.056 38.916 39.000 -0.047 0.000 0.987 131 F HN 0.447 nan 8.300 nan 0.000 0.475 132 D N 0.185 120.473 120.400 -0.187 0.000 2.149 132 D HA -0.215 4.425 4.640 -0.000 0.000 0.198 132 D C 2.370 178.521 176.300 -0.248 0.000 0.990 132 D CA 1.705 55.548 54.000 -0.261 0.000 0.839 132 D CB -0.376 40.399 40.800 -0.041 0.000 0.948 132 D HN 0.398 nan 8.370 nan 0.000 0.460 133 M N 0.140 119.644 119.600 -0.160 0.000 2.175 133 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 133 M C 2.333 178.542 176.300 -0.151 0.000 1.063 133 M CA 0.680 55.911 55.300 -0.116 0.000 1.119 133 M CB 0.065 32.629 32.600 -0.059 0.000 1.377 133 M HN -0.122 nan 8.290 nan 0.000 0.415 134 V N 0.128 119.914 119.914 -0.212 0.000 2.307 134 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 134 V C 2.364 178.309 176.094 -0.249 0.000 1.045 134 V CA 1.890 64.073 62.300 -0.196 0.000 1.024 134 V CB -0.771 30.941 31.823 -0.184 0.000 0.651 134 V HN 0.469 nan 8.190 nan 0.000 0.449 135 R N 0.308 120.545 120.500 -0.439 0.000 2.081 135 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 135 R C 2.217 178.397 176.300 -0.199 0.000 1.131 135 R CA 1.836 57.712 56.100 -0.375 0.000 0.960 135 R CB -0.260 29.692 30.300 -0.580 0.000 0.856 135 R HN 0.522 nan 8.270 nan 0.000 0.436 136 N N 0.632 119.227 118.700 -0.176 0.000 2.120 136 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 136 N C 1.576 177.042 175.510 -0.075 0.000 1.024 136 N CA 1.579 54.570 53.050 -0.099 0.000 0.852 136 N CB -0.376 38.065 38.487 -0.077 0.000 1.003 136 N HN 0.328 nan 8.380 nan 0.000 0.424 137 A N 0.682 123.453 122.820 -0.082 0.000 1.898 137 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 137 A C 2.524 180.077 177.584 -0.051 0.000 1.181 137 A CA 1.146 53.147 52.037 -0.059 0.000 0.620 137 A CB -0.736 18.232 19.000 -0.055 0.000 0.819 137 A HN 0.098 nan 8.150 nan 0.000 0.442 138 V N 0.710 120.587 119.914 -0.062 0.000 2.343 138 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 138 V C 2.149 178.223 176.094 -0.033 0.000 1.051 138 V CA 2.351 64.624 62.300 -0.045 0.000 1.036 138 V CB -0.774 31.018 31.823 -0.052 0.000 0.654 138 V HN 0.498 nan 8.190 nan 0.000 0.451 139 D N 0.327 120.703 120.400 -0.040 0.000 2.117 139 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 139 D C 2.227 178.519 176.300 -0.014 0.000 0.982 139 D CA 1.573 55.559 54.000 -0.024 0.000 0.828 139 D CB -0.337 40.447 40.800 -0.027 0.000 0.967 139 D HN 0.432 nan 8.370 nan 0.000 0.464 140 A N 1.043 123.853 122.820 -0.017 0.000 1.933 140 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 140 A C 2.301 179.884 177.584 -0.002 0.000 1.175 140 A CA 2.082 54.116 52.037 -0.005 0.000 0.628 140 A CB -0.648 18.346 19.000 -0.011 0.000 0.814 140 A HN 0.228 nan 8.150 nan 0.000 0.444 141 A N -0.196 122.618 122.820 -0.011 0.000 1.902 141 A HA -0.172 4.147 4.320 -0.000 0.000 0.217 141 A C 2.145 179.729 177.584 0.000 0.000 1.181 141 A CA 1.984 54.017 52.037 -0.007 0.000 0.623 141 A CB -0.460 18.532 19.000 -0.013 0.000 0.818 141 A HN 0.543 nan 8.150 nan 0.000 0.443 142 K N -0.349 120.050 120.400 -0.001 0.000 2.057 142 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 142 K C 2.140 178.745 176.600 0.008 0.000 1.049 142 K CA 1.207 57.495 56.287 0.003 0.000 0.931 142 K CB -0.327 32.173 32.500 0.001 0.000 0.714 142 K HN 0.365 nan 8.250 nan 0.000 0.440 143 A N 0.991 123.817 122.820 0.009 0.000 1.972 143 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 143 A C 1.939 179.535 177.584 0.021 0.000 1.169 143 A CA 1.205 53.251 52.037 0.015 0.000 0.635 143 A CB -0.413 18.598 19.000 0.018 0.000 0.810 143 A HN 0.336 nan 8.150 nan 0.000 0.446 144 L N -1.239 119.997 121.223 0.022 0.000 2.558 144 L HA 0.189 4.529 4.340 -0.000 0.000 0.225 144 L C 1.581 178.466 176.870 0.024 0.000 1.128 144 L CA 0.474 55.332 54.840 0.029 0.000 0.868 144 L CB -0.216 41.863 42.059 0.033 0.000 1.006 144 L HN 0.559 nan 8.230 nan 0.000 0.454 145 G N 1.258 110.068 108.800 0.017 0.000 2.176 145 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 145 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 145 G C 0.043 174.951 174.900 0.013 0.000 1.024 145 G CA -0.045 45.063 45.100 0.014 0.000 0.755 145 G HN 0.318 nan 8.290 nan 0.000 0.507 146 I N 0.805 121.381 120.570 0.010 0.000 2.354 146 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 146 I C -0.196 175.921 176.117 0.000 0.000 0.989 146 I CA -0.982 60.322 61.300 0.007 0.000 1.188 146 I CB 1.231 39.236 38.000 0.007 0.000 1.342 146 I HN -0.055 nan 8.210 nan 0.000 0.457 147 D N 5.654 126.052 120.400 -0.002 0.000 2.382 147 D HA 0.493 5.133 4.640 -0.000 0.000 0.245 147 D C -0.278 176.017 176.300 -0.009 0.000 1.120 147 D CA 0.253 54.251 54.000 -0.004 0.000 0.890 147 D CB 1.839 42.637 40.800 -0.004 0.000 1.201 147 D HN 0.629 nan 8.370 nan 0.000 0.433 148 A N 2.770 125.586 122.820 -0.008 0.000 2.465 148 A HA 0.420 4.740 4.320 -0.000 0.000 0.292 148 A C -0.418 177.162 177.584 -0.005 0.000 1.041 148 A CA -0.795 51.235 52.037 -0.012 0.000 0.718 148 A CB 1.313 20.304 19.000 -0.015 0.000 1.266 148 A HN 0.435 nan 8.150 nan 0.000 0.403 149 R N 1.005 121.502 120.500 -0.004 0.000 2.404 149 R HA 0.591 4.931 4.340 -0.000 0.000 0.291 149 R C -0.867 175.437 176.300 0.006 0.000 1.025 149 R CA -0.561 55.541 56.100 0.004 0.000 0.991 149 R CB 1.718 32.022 30.300 0.008 0.000 1.053 149 R HN 0.422 nan 8.270 nan 0.000 0.479 150 V N 2.068 121.989 119.914 0.012 0.000 2.417 150 V HA 0.725 4.845 4.120 -0.000 0.000 0.291 150 V C 0.590 176.699 176.094 0.026 0.000 1.024 150 V CA -0.206 62.104 62.300 0.017 0.000 0.861 150 V CB 1.339 33.171 31.823 0.015 0.000 0.985 150 V HN 1.096 nan 8.190 nan 0.000 0.436 151 G N 4.005 112.825 108.800 0.033 0.000 2.474 151 G HA2 0.193 4.153 3.960 -0.000 0.000 0.234 151 G HA3 0.193 4.153 3.960 -0.000 0.000 0.234 151 G C -1.427 173.504 174.900 0.052 0.000 1.204 151 G CA -0.628 44.495 45.100 0.040 0.000 0.939 151 G HN 0.445 nan 8.290 nan 0.000 0.491 152 N N 0.492 119.227 118.700 0.060 0.000 2.479 152 N HA 0.651 5.391 4.740 -0.000 0.000 0.285 152 N C -0.245 175.315 175.510 0.083 0.000 1.075 152 N CA -0.204 52.890 53.050 0.074 0.000 0.967 152 N CB 1.321 39.858 38.487 0.084 0.000 1.137 152 N HN 0.398 nan 8.380 nan 0.000 0.472 153 L N 1.120 122.394 121.223 0.084 0.000 2.331 153 L HA 0.560 4.900 4.340 -0.000 0.000 0.268 153 L C -0.571 176.375 176.870 0.127 0.000 1.015 153 L CA -0.976 53.916 54.840 0.086 0.000 0.807 153 L CB 1.097 43.182 42.059 0.043 0.000 1.293 153 L HN 0.390 nan 8.230 nan 0.000 0.451 154 F N 0.072 120.020 119.950 -0.003 0.000 2.499 154 F HA 0.382 4.909 4.527 -0.000 0.000 0.333 154 F C -0.391 175.400 175.800 -0.015 0.000 1.138 154 F CA -0.423 57.574 58.000 -0.004 0.000 0.945 154 F CB 1.616 40.621 39.000 0.009 0.000 1.181 154 F HN 0.212 nan 8.300 nan 0.000 0.435 155 S N 5.585 121.040 115.700 -0.409 0.000 2.404 155 S HA 0.713 5.183 4.470 -0.000 0.000 0.309 155 S C 0.018 174.442 174.600 -0.292 0.000 1.076 155 S CA -0.539 57.515 58.200 -0.242 0.000 1.095 155 S CB 0.623 63.676 63.200 -0.244 0.000 0.972 155 S HN 0.800 nan 8.310 nan 0.000 0.484 156 A N 2.302 125.159 122.820 0.061 0.000 2.304 156 A HA 0.512 4.832 4.320 -0.000 0.000 0.301 156 A C 0.564 178.207 177.584 0.099 0.000 1.132 156 A CA -0.571 51.586 52.037 0.201 0.000 0.819 156 A CB 0.415 19.618 19.000 0.339 0.000 1.094 156 A HN 0.618 nan 8.150 nan 0.000 0.492 157 D N 0.239 120.695 120.400 0.094 0.000 2.240 157 D HA 0.115 4.755 4.640 -0.000 0.000 0.206 157 D C 0.010 176.377 176.300 0.112 0.000 0.963 157 D CA 1.125 55.169 54.000 0.075 0.000 0.863 157 D CB 0.103 40.935 40.800 0.053 0.000 0.973 157 D HN 0.450 nan 8.370 nan 0.000 0.501 158 L N 1.113 122.413 121.223 0.129 0.000 2.294 158 L HA 0.238 4.578 4.340 -0.000 0.000 0.283 158 L C 0.686 177.656 176.870 0.168 0.000 1.015 158 L CA -0.692 54.242 54.840 0.156 0.000 0.831 158 L CB 1.734 43.874 42.059 0.134 0.000 1.217 158 L HN -0.138 nan 8.230 nan 0.000 0.420 159 F N 3.376 123.329 119.950 0.005 0.000 2.134 159 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 159 F C 0.701 176.359 175.800 -0.237 0.000 1.097 159 F CA 1.209 59.123 58.000 -0.145 0.000 1.264 159 F CB 0.139 38.967 39.000 -0.287 0.000 1.001 159 F HN 0.294 nan 8.300 nan 0.000 0.479 160 Y N 0.918 121.442 120.300 0.374 0.000 2.907 160 Y HA 0.277 4.827 4.550 -0.000 0.000 0.332 160 Y C 0.516 176.499 175.900 0.139 0.000 1.211 160 Y CA -0.746 57.507 58.100 0.254 0.000 1.387 160 Y CB -0.118 38.486 38.460 0.240 0.000 1.396 160 Y HN -0.181 nan 8.280 nan 0.000 0.519 161 S N 3.667 119.470 115.700 0.171 0.000 2.549 161 S HA 0.169 4.639 4.470 -0.000 0.000 0.279 161 S C -0.889 173.743 174.600 0.053 0.000 1.321 161 S CA -1.147 57.090 58.200 0.061 0.000 1.054 161 S CB 0.681 63.820 63.200 -0.101 0.000 0.899 161 S HN 0.504 nan 8.310 nan 0.000 0.497 162 P HA 0.120 nan 4.420 nan 0.000 0.245 162 P C -0.296 176.993 177.300 -0.018 0.000 1.206 162 P CA 0.243 63.361 63.100 0.030 0.000 0.781 162 P CB 0.009 31.728 31.700 0.032 0.000 0.994 163 D N 0.627 120.978 120.400 -0.081 0.000 2.524 163 D HA 0.234 4.874 4.640 -0.000 0.000 0.222 163 D C 1.550 177.713 176.300 -0.228 0.000 1.142 163 D CA -0.443 53.478 54.000 -0.131 0.000 0.973 163 D CB -0.063 40.649 40.800 -0.147 0.000 1.025 163 D HN -0.026 nan 8.370 nan 0.000 0.519 164 G N 2.542 111.274 108.800 -0.113 0.000 2.432 164 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 164 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 164 G C 1.235 176.081 174.900 -0.089 0.000 1.135 164 G CA 0.948 46.010 45.100 -0.063 0.000 0.767 164 G HN 0.558 nan 8.290 nan 0.000 0.550 165 E N -0.245 119.903 120.200 -0.088 0.000 2.265 165 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 165 E C 2.154 178.680 176.600 -0.123 0.000 0.996 165 E CA 1.083 57.445 56.400 -0.063 0.000 0.832 165 E CB -0.284 29.392 29.700 -0.041 0.000 0.756 165 E HN 0.308 nan 8.360 nan 0.000 0.491 166 M N 0.017 119.457 119.600 -0.268 0.000 2.279 166 M HA -0.007 4.473 4.480 -0.000 0.000 0.264 166 M C 0.956 177.060 176.300 -0.327 0.000 1.062 166 M CA 1.247 56.344 55.300 -0.339 0.000 1.099 166 M CB -0.324 31.983 32.600 -0.488 0.000 1.394 166 M HN 0.199 nan 8.290 nan 0.000 0.426 167 F N 0.456 120.308 119.950 -0.164 0.000 2.216 167 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 167 F C 2.090 177.825 175.800 -0.108 0.000 1.085 167 F CA 1.232 59.132 58.000 -0.167 0.000 1.326 167 F CB -1.239 37.675 39.000 -0.143 0.000 1.027 167 F HN 0.219 nan 8.300 nan 0.000 0.497 168 D N -0.151 120.303 120.400 0.090 0.000 2.144 168 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 168 D C 2.568 178.897 176.300 0.049 0.000 0.978 168 D CA 1.035 55.067 54.000 0.053 0.000 0.833 168 D CB -0.580 40.242 40.800 0.036 0.000 0.961 168 D HN 0.119 nan 8.370 nan 0.000 0.470 169 V N 1.165 121.103 119.914 0.039 0.000 2.295 169 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 169 V C 2.569 178.759 176.094 0.160 0.000 1.049 169 V CA 1.325 63.689 62.300 0.107 0.000 1.024 169 V CB -0.422 31.423 31.823 0.037 0.000 0.648 169 V HN 0.180 nan 8.190 nan 0.000 0.447 170 M N -0.452 119.172 119.600 0.041 0.000 2.080 170 M HA -0.253 4.227 4.480 -0.000 0.000 0.260 170 M C 2.306 178.657 176.300 0.085 0.000 1.068 170 M CA 2.194 57.523 55.300 0.049 0.000 1.109 170 M CB -0.558 32.014 32.600 -0.046 0.000 1.342 170 M HN 0.402 nan 8.290 nan 0.000 0.405 171 E N 0.776 121.006 120.200 0.049 0.000 2.058 171 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 171 E C 1.996 178.591 176.600 -0.009 0.000 0.997 171 E CA 1.552 57.959 56.400 0.011 0.000 0.801 171 E CB -0.026 29.672 29.700 -0.003 0.000 0.746 171 E HN 0.363 nan 8.360 nan 0.000 0.450 172 K N -0.519 119.876 120.400 -0.009 0.000 2.103 172 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 172 K C 1.230 177.665 176.600 -0.274 0.000 1.048 172 K CA 1.432 57.641 56.287 -0.131 0.000 0.930 172 K CB -0.129 32.291 32.500 -0.133 0.000 0.716 172 K HN 0.212 nan 8.250 nan 0.000 0.444 173 Y N -0.160 120.137 120.300 -0.005 0.000 2.470 173 Y HA 0.199 4.749 4.550 -0.000 0.000 0.284 173 Y C 1.157 177.062 175.900 0.008 0.000 1.188 173 Y CA 0.466 58.570 58.100 0.006 0.000 1.269 173 Y CB 0.759 39.230 38.460 0.019 0.000 1.094 173 Y HN 0.346 nan 8.280 nan 0.000 0.518 174 G N 0.386 109.217 108.800 0.050 0.000 2.147 174 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 174 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 174 G C -0.042 174.891 174.900 0.056 0.000 1.005 174 G CA -0.207 44.913 45.100 0.034 0.000 0.713 174 G HN 0.125 nan 8.290 nan 0.000 0.515 175 I N 0.953 121.571 120.570 0.080 0.000 2.662 175 I HA 0.058 4.228 4.170 -0.000 0.000 0.285 175 I C 2.006 178.143 176.117 0.034 0.000 1.161 175 I CA -0.111 61.239 61.300 0.083 0.000 1.415 175 I CB 0.436 38.501 38.000 0.108 0.000 1.385 175 I HN 0.109 nan 8.210 nan 0.000 0.552 176 L N 5.518 126.760 121.223 0.031 0.000 2.179 176 L HA 0.139 4.479 4.340 -0.000 0.000 0.208 176 L C 1.103 177.957 176.870 -0.026 0.000 1.096 176 L CA 0.531 55.371 54.840 -0.000 0.000 0.779 176 L CB -0.231 41.834 42.059 0.009 0.000 0.922 176 L HN 0.790 nan 8.230 nan 0.000 0.443 177 G N -0.998 107.802 108.800 -0.000 0.000 2.732 177 G HA2 0.489 4.449 3.960 -0.000 0.000 0.296 177 G HA3 0.489 4.449 3.960 -0.000 0.000 0.296 177 G C -1.802 173.119 174.900 0.036 0.000 1.448 177 G CA -0.385 44.702 45.100 -0.023 0.000 0.911 177 G HN -0.288 nan 8.290 nan 0.000 0.528 178 V N 1.653 121.574 119.914 0.011 0.000 2.347 178 V HA 0.613 4.733 4.120 -0.000 0.000 0.280 178 V C 0.077 176.207 176.094 0.060 0.000 1.021 178 V CA -0.336 62.019 62.300 0.091 0.000 0.847 178 V CB 0.551 32.403 31.823 0.048 0.000 0.990 178 V HN 1.050 nan 8.190 nan 0.000 0.444 179 E N 4.430 124.691 120.200 0.101 0.000 2.419 179 E HA 0.668 5.018 4.350 -0.000 0.000 0.222 179 E C -0.396 176.256 176.600 0.087 0.000 0.826 179 E CA -0.853 55.595 56.400 0.080 0.000 0.903 179 E CB 1.364 31.096 29.700 0.054 0.000 1.838 179 E HN 0.286 nan 8.360 nan 0.000 0.403 180 M N -0.635 119.004 119.600 0.065 0.000 2.621 180 M HA 0.348 4.828 4.480 -0.000 0.000 0.421 180 M C -0.435 175.851 176.300 -0.023 0.000 1.180 180 M CA 0.215 55.542 55.300 0.045 0.000 0.875 180 M CB 0.829 33.492 32.600 0.106 0.000 1.572 180 M HN 0.486 nan 8.290 nan 0.000 0.541 181 E N -0.093 120.059 120.200 -0.080 0.000 2.608 181 E HA 0.321 4.671 4.350 -0.000 0.000 0.204 181 E C 1.744 178.186 176.600 -0.263 0.000 0.884 181 E CA 0.612 56.908 56.400 -0.175 0.000 1.533 181 E CB 0.142 29.683 29.700 -0.265 0.000 1.559 181 E HN 0.300 nan 8.360 nan 0.000 0.864 182 A N 1.655 124.298 122.820 -0.294 0.000 1.884 182 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 182 A C 2.369 179.556 177.584 -0.661 0.000 1.197 182 A CA 2.505 54.210 52.037 -0.553 0.000 0.637 182 A CB -1.053 17.662 19.000 -0.475 0.000 0.827 182 A HN 0.286 nan 8.150 nan 0.000 0.450 183 A N -0.953 121.654 122.820 -0.355 0.000 1.978 183 A HA 0.109 4.429 4.320 -0.000 0.000 0.220 183 A C 2.386 179.908 177.584 -0.104 0.000 1.170 183 A CA 2.037 53.967 52.037 -0.178 0.000 0.636 183 A CB -1.297 17.615 19.000 -0.147 0.000 0.810 183 A HN 0.821 nan 8.150 nan 0.000 0.448 184 G N -0.190 108.520 108.800 -0.149 0.000 2.394 184 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.215 184 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.215 184 G C 1.512 176.368 174.900 -0.073 0.000 1.165 184 G CA 0.995 46.038 45.100 -0.094 0.000 0.784 184 G HN 0.472 nan 8.290 nan 0.000 0.535 185 I N -0.336 120.142 120.570 -0.153 0.000 2.252 185 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 185 I C 2.351 178.531 176.117 0.105 0.000 1.102 185 I CA 0.737 61.992 61.300 -0.076 0.000 1.385 185 I CB -0.209 37.695 38.000 -0.159 0.000 1.064 185 I HN 0.084 nan 8.210 nan 0.000 0.414 186 Y N 1.058 121.375 120.300 0.027 0.000 2.293 186 Y HA -0.088 4.462 4.550 -0.000 0.000 0.291 186 Y C 2.619 178.590 175.900 0.118 0.000 1.137 186 Y CA 0.730 58.872 58.100 0.070 0.000 1.202 186 Y CB -1.639 36.858 38.460 0.061 0.000 0.990 186 Y HN 0.112 nan 8.280 nan 0.000 0.537 187 G N -0.497 108.444 108.800 0.236 0.000 2.418 187 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 187 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 187 G C 1.906 176.820 174.900 0.023 0.000 1.158 187 G CA 1.255 46.398 45.100 0.073 0.000 0.771 187 G HN 0.287 nan 8.290 nan 0.000 0.545 188 V N 1.534 121.504 119.914 0.095 0.000 2.343 188 V HA -0.113 4.007 4.120 -0.000 0.000 0.247 188 V C 3.329 179.558 176.094 0.225 0.000 1.051 188 V CA 1.962 64.377 62.300 0.192 0.000 1.036 188 V CB -0.762 31.168 31.823 0.178 0.000 0.654 188 V HN 0.473 nan 8.190 nan 0.000 0.451 189 A N -0.035 122.893 122.820 0.181 0.000 1.908 189 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 189 A C 2.399 180.055 177.584 0.121 0.000 1.181 189 A CA 2.217 54.353 52.037 0.166 0.000 0.627 189 A CB -0.727 18.375 19.000 0.169 0.000 0.818 189 A HN 0.575 nan 8.150 nan 0.000 0.445 190 A N -0.611 122.264 122.820 0.093 0.000 1.897 190 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 190 A C 2.034 179.570 177.584 -0.080 0.000 1.181 190 A CA 1.659 53.718 52.037 0.038 0.000 0.620 190 A CB -0.480 18.568 19.000 0.081 0.000 0.821 190 A HN 0.662 nan 8.150 nan 0.000 0.443 191 E N -1.370 118.726 120.200 -0.174 0.000 2.106 191 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 191 E C 0.727 176.984 176.600 -0.573 0.000 0.984 191 E CA 1.102 57.250 56.400 -0.419 0.000 0.806 191 E CB -0.106 29.243 29.700 -0.584 0.000 0.750 191 E HN 0.620 nan 8.360 nan 0.000 0.458 192 F N -0.648 119.297 119.950 -0.009 0.000 2.653 192 F HA 0.348 4.875 4.527 -0.000 0.000 0.304 192 F C 1.043 176.850 175.800 0.011 0.000 1.092 192 F CA 0.390 58.390 58.000 0.001 0.000 1.279 192 F CB 1.325 40.325 39.000 0.001 0.000 1.044 192 F HN 0.104 nan 8.300 nan 0.000 0.564 193 G N 1.094 109.959 108.800 0.109 0.000 2.256 193 G HA2 0.014 3.974 3.960 -0.000 0.000 0.272 193 G HA3 0.014 3.974 3.960 -0.000 0.000 0.272 193 G C 0.047 175.005 174.900 0.097 0.000 1.076 193 G CA 0.042 45.194 45.100 0.087 0.000 0.882 193 G HN 0.700 nan 8.290 nan 0.000 0.497 194 A N -0.762 122.122 122.820 0.108 0.000 2.414 194 A HA 0.974 5.294 4.320 -0.000 0.000 0.278 194 A C 0.019 177.651 177.584 0.079 0.000 1.228 194 A CA -0.664 51.428 52.037 0.091 0.000 0.857 194 A CB 1.241 20.301 19.000 0.100 0.000 1.389 194 A HN 0.413 nan 8.150 nan 0.000 0.452 195 K N -0.594 119.848 120.400 0.068 0.000 2.324 195 K HA 0.706 5.026 4.320 -0.000 0.000 0.253 195 K C -0.771 175.869 176.600 0.068 0.000 0.932 195 K CA -0.309 56.010 56.287 0.053 0.000 0.799 195 K CB 2.284 34.807 32.500 0.037 0.000 1.154 195 K HN 0.913 nan 8.250 nan 0.000 0.425 196 A N 2.251 125.114 122.820 0.071 0.000 2.527 196 A HA 0.864 5.184 4.320 -0.000 0.000 0.293 196 A C -1.973 175.696 177.584 0.143 0.000 1.117 196 A CA -0.673 51.449 52.037 0.141 0.000 0.723 196 A CB 1.490 20.651 19.000 0.269 0.000 1.313 196 A HN 0.550 nan 8.150 nan 0.000 0.411 197 L N -0.227 121.130 121.223 0.224 0.000 2.505 197 L HA 0.760 5.100 4.340 -0.000 0.000 0.259 197 L C -1.002 176.008 176.870 0.233 0.000 0.952 197 L CA 0.265 55.238 54.840 0.221 0.000 0.840 197 L CB 2.471 44.573 42.059 0.072 0.000 1.358 197 L HN 0.663 nan 8.230 nan 0.000 0.409 198 T N 5.497 120.204 114.554 0.255 0.000 2.812 198 T HA 0.702 5.052 4.350 -0.000 0.000 0.282 198 T C -0.536 174.211 174.700 0.077 0.000 0.990 198 T CA -0.104 62.061 62.100 0.109 0.000 0.960 198 T CB 0.787 69.653 68.868 -0.003 0.000 0.948 198 T HN 0.436 nan 8.240 nan 0.000 0.438 199 I N 2.298 122.892 120.570 0.041 0.000 2.509 199 I HA 0.568 4.738 4.170 -0.000 0.000 0.293 199 I C -0.389 175.732 176.117 0.007 0.000 1.020 199 I CA -0.706 60.603 61.300 0.015 0.000 1.088 199 I CB 1.670 39.667 38.000 -0.005 0.000 1.267 199 I HN 0.558 nan 8.210 nan 0.000 0.430 200 C N 2.892 122.185 119.300 -0.012 0.000 2.889 200 C HA 0.659 5.119 4.460 -0.000 0.000 0.307 200 C C 0.107 175.043 174.990 -0.090 0.000 1.251 200 C CA -0.429 58.572 59.018 -0.027 0.000 1.593 200 C CB 2.318 30.047 27.740 -0.018 0.000 2.104 200 C HN 0.691 nan 8.230 nan 0.000 0.476 201 T N 1.588 116.043 114.554 -0.165 0.000 2.797 201 T HA 0.392 4.742 4.350 -0.000 0.000 0.279 201 T C -0.265 174.198 174.700 -0.396 0.000 0.991 201 T CA -0.274 61.606 62.100 -0.366 0.000 0.979 201 T CB 1.174 69.624 68.868 -0.697 0.000 0.943 201 T HN 0.453 nan 8.240 nan 0.000 0.444 202 V N 4.201 123.928 119.914 -0.313 0.000 2.450 202 V HA 0.066 4.186 4.120 -0.000 0.000 0.281 202 V C 1.433 177.381 176.094 -0.244 0.000 1.019 202 V CA 0.416 62.585 62.300 -0.218 0.000 1.062 202 V CB 0.448 32.183 31.823 -0.148 0.000 0.979 202 V HN 1.143 nan 8.190 nan 0.000 0.477 203 S N 2.005 117.645 115.700 -0.100 0.000 2.524 203 S HA 0.228 4.698 4.470 -0.000 0.000 0.215 203 S C 0.122 174.783 174.600 0.101 0.000 0.986 203 S CA 0.091 58.345 58.200 0.089 0.000 0.911 203 S CB -0.076 63.292 63.200 0.280 0.000 0.805 203 S HN 0.948 nan 8.310 nan 0.000 0.501 204 D N -1.106 119.307 120.400 0.021 0.000 2.683 204 D HA 0.275 4.915 4.640 -0.000 0.000 0.246 204 D C -1.447 174.821 176.300 -0.054 0.000 1.238 204 D CA -0.629 53.385 54.000 0.023 0.000 0.759 204 D CB 0.344 41.168 40.800 0.041 0.000 1.349 204 D HN 0.054 nan 8.370 nan 0.000 0.426 205 H N 1.290 120.305 119.070 -0.092 0.000 2.587 205 H HA 0.383 4.939 4.556 -0.000 0.000 0.325 205 H C 0.559 175.740 175.328 -0.246 0.000 1.012 205 H CA -0.628 55.330 56.048 -0.149 0.000 1.213 205 H CB 1.441 31.135 29.762 -0.113 0.000 1.431 205 H HN 0.558 nan 8.280 nan 0.000 0.492 206 I N 3.262 123.623 120.570 -0.348 0.000 2.361 206 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 206 I C 1.907 177.763 176.117 -0.435 0.000 1.133 206 I CA 0.886 61.911 61.300 -0.458 0.000 1.413 206 I CB 0.114 37.648 38.000 -0.777 0.000 1.073 206 I HN 0.354 nan 8.210 nan 0.000 0.424 207 R N 0.406 120.841 120.500 -0.107 0.000 2.064 207 R HA -0.044 4.296 4.340 -0.000 0.000 0.221 207 R C 2.450 178.572 176.300 -0.295 0.000 1.136 207 R CA 1.812 57.804 56.100 -0.180 0.000 0.980 207 R CB -1.109 29.185 30.300 -0.009 0.000 0.876 207 R HN 0.409 nan 8.270 nan 0.000 0.437 208 T N -2.946 111.486 114.554 -0.203 0.000 3.055 208 T HA -0.063 4.287 4.350 -0.000 0.000 0.265 208 T C 0.134 174.836 174.700 0.004 0.000 1.111 208 T CA 1.060 63.067 62.100 -0.154 0.000 1.118 208 T CB -0.280 68.441 68.868 -0.245 0.000 0.909 208 T HN 0.533 nan 8.240 nan 0.000 0.501 209 H N 0.510 119.597 119.070 0.029 0.000 3.237 209 H HA -0.110 4.446 4.556 -0.000 0.000 0.231 209 H C -0.244 175.108 175.328 0.038 0.000 1.148 209 H CA 0.840 56.905 56.048 0.028 0.000 1.155 209 H CB -2.116 27.657 29.762 0.019 0.000 1.210 209 H HN 0.639 nan 8.280 nan 0.000 0.317 210 E N 1.851 122.122 120.200 0.118 0.000 2.383 210 E HA 0.247 4.597 4.350 -0.000 0.000 0.264 210 E C 0.563 177.224 176.600 0.102 0.000 1.050 210 E CA 0.072 56.530 56.400 0.096 0.000 0.896 210 E CB 0.837 30.578 29.700 0.068 0.000 0.982 210 E HN 0.507 nan 8.360 nan 0.000 0.424 211 Q N -0.158 119.701 119.800 0.097 0.000 2.482 211 Q HA 0.470 4.810 4.340 -0.000 0.000 0.286 211 Q C -1.124 174.940 176.000 0.105 0.000 1.007 211 Q CA -1.098 54.769 55.803 0.106 0.000 0.801 211 Q CB 1.387 30.195 28.738 0.117 0.000 1.455 211 Q HN 0.521 nan 8.270 nan 0.000 0.398 212 T N -1.124 113.510 114.554 0.132 0.000 2.934 212 T HA 0.563 4.913 4.350 -0.000 0.000 0.283 212 T C 0.545 175.291 174.700 0.076 0.000 1.005 212 T CA -0.123 62.054 62.100 0.128 0.000 1.041 212 T CB 1.309 70.323 68.868 0.243 0.000 1.042 212 T HN 0.740 nan 8.240 nan 0.000 0.505 213 T N -1.042 113.529 114.554 0.027 0.000 2.816 213 T HA 0.529 4.879 4.350 -0.000 0.000 0.282 213 T C 1.766 176.439 174.700 -0.045 0.000 0.993 213 T CA -0.434 61.664 62.100 -0.003 0.000 0.994 213 T CB 0.480 69.337 68.868 -0.019 0.000 1.025 213 T HN 0.845 nan 8.240 nan 0.000 0.529 214 A N 0.848 123.641 122.820 -0.045 0.000 1.933 214 A HA 0.174 4.494 4.320 -0.000 0.000 0.218 214 A C 2.622 180.129 177.584 -0.128 0.000 1.175 214 A CA 1.759 53.752 52.037 -0.074 0.000 0.628 214 A CB -1.531 17.438 19.000 -0.052 0.000 0.814 214 A HN 1.220 nan 8.150 nan 0.000 0.444 215 A N -0.203 122.546 122.820 -0.117 0.000 1.930 215 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 215 A C 1.914 179.357 177.584 -0.235 0.000 1.175 215 A CA 1.582 53.529 52.037 -0.150 0.000 0.627 215 A CB -0.475 18.462 19.000 -0.105 0.000 0.815 215 A HN 0.639 nan 8.150 nan 0.000 0.443 216 E N -0.378 119.683 120.200 -0.232 0.000 2.077 216 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 216 E C 2.299 178.442 176.600 -0.762 0.000 0.989 216 E CA 1.190 57.384 56.400 -0.342 0.000 0.800 216 E CB -0.181 29.415 29.700 -0.174 0.000 0.746 216 E HN 0.562 nan 8.360 nan 0.000 0.452 217 R N 0.671 120.738 120.500 -0.722 0.000 2.120 217 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 217 R C 2.417 178.329 176.300 -0.646 0.000 1.123 217 R CA 1.195 56.714 56.100 -0.970 0.000 0.975 217 R CB -0.199 29.916 30.300 -0.309 0.000 0.866 217 R HN 0.211 nan 8.270 nan 0.000 0.446 218 Q N 0.386 119.933 119.800 -0.422 0.000 2.172 218 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 218 Q C 0.835 176.587 176.000 -0.414 0.000 0.964 218 Q CA 1.709 57.330 55.803 -0.303 0.000 0.855 218 Q CB 0.464 29.076 28.738 -0.210 0.000 0.918 218 Q HN 0.410 nan 8.270 nan 0.000 0.444 219 T N -4.901 109.310 114.554 -0.571 0.000 3.130 219 T HA 0.100 4.450 4.350 -0.000 0.000 0.288 219 T C 0.900 175.181 174.700 -0.698 0.000 0.936 219 T CA 0.291 61.815 62.100 -0.961 0.000 0.897 219 T CB 0.519 68.836 68.868 -0.918 0.000 1.178 219 T HN 0.223 nan 8.240 nan 0.000 0.543 220 T N -1.351 112.946 114.554 -0.427 0.000 3.043 220 T HA 0.396 4.746 4.350 -0.000 0.000 0.272 220 T C -0.220 174.572 174.700 0.154 0.000 0.990 220 T CA -0.365 61.652 62.100 -0.138 0.000 0.897 220 T CB -0.326 68.485 68.868 -0.096 0.000 1.111 220 T HN 0.113 nan 8.240 nan 0.000 0.529 221 F N 3.164 123.105 119.950 -0.016 0.000 2.573 221 F HA 0.518 5.045 4.527 -0.000 0.000 0.349 221 F C 0.927 176.758 175.800 0.052 0.000 1.213 221 F CA -1.936 56.072 58.000 0.014 0.000 1.300 221 F CB -1.069 37.928 39.000 -0.004 0.000 1.661 221 F HN 0.259 nan 8.300 nan 0.000 0.616 222 N N 0.100 118.969 118.700 0.281 0.000 2.405 222 N HA -0.087 4.653 4.740 -0.000 0.000 0.175 222 N C 1.232 176.829 175.510 0.145 0.000 1.051 222 N CA 0.117 53.331 53.050 0.274 0.000 0.899 222 N CB 0.246 38.999 38.487 0.444 0.000 1.000 222 N HN 0.192 nan 8.380 nan 0.000 0.451 223 D N 1.763 122.231 120.400 0.112 0.000 2.123 223 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 223 D C 2.073 178.369 176.300 -0.005 0.000 0.992 223 D CA 1.164 55.196 54.000 0.053 0.000 0.833 223 D CB -0.178 40.641 40.800 0.032 0.000 0.954 223 D HN 0.459 nan 8.370 nan 0.000 0.455 224 M N -0.866 118.725 119.600 -0.014 0.000 2.296 224 M HA -0.080 4.400 4.480 -0.000 0.000 0.265 224 M C 1.592 177.827 176.300 -0.108 0.000 1.064 224 M CA 1.193 56.464 55.300 -0.048 0.000 1.109 224 M CB -0.106 32.474 32.600 -0.033 0.000 1.396 224 M HN -0.147 nan 8.290 nan 0.000 0.430 225 I N 1.120 121.587 120.570 -0.172 0.000 2.286 225 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 225 I C 2.464 178.303 176.117 -0.463 0.000 1.104 225 I CA 1.383 62.447 61.300 -0.394 0.000 1.397 225 I CB -1.376 36.197 38.000 -0.711 0.000 1.072 225 I HN 0.356 nan 8.210 nan 0.000 0.417 226 K N 1.599 121.807 120.400 -0.320 0.000 2.026 226 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 226 K C 2.025 178.549 176.600 -0.127 0.000 1.048 226 K CA 1.377 57.564 56.287 -0.167 0.000 0.929 226 K CB -0.438 32.078 32.500 0.026 0.000 0.713 226 K HN 0.222 nan 8.250 nan 0.000 0.439 227 I N 0.229 120.742 120.570 -0.095 0.000 2.163 227 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 227 I C 2.264 178.323 176.117 -0.096 0.000 1.085 227 I CA 1.353 62.612 61.300 -0.069 0.000 1.347 227 I CB -0.450 37.519 38.000 -0.051 0.000 1.044 227 I HN 0.249 nan 8.210 nan 0.000 0.408 228 A N 0.959 123.700 122.820 -0.133 0.000 1.865 228 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 228 A C 2.295 179.778 177.584 -0.168 0.000 1.191 228 A CA 1.659 53.616 52.037 -0.134 0.000 0.623 228 A CB -1.000 17.914 19.000 -0.144 0.000 0.826 228 A HN 0.386 nan 8.150 nan 0.000 0.444 229 L N -0.785 120.263 121.223 -0.293 0.000 2.046 229 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 229 L C 2.664 179.418 176.870 -0.193 0.000 1.077 229 L CA 1.344 55.936 54.840 -0.414 0.000 0.747 229 L CB -0.547 40.907 42.059 -1.008 0.000 0.896 229 L HN 0.335 nan 8.230 nan 0.000 0.432 230 E N -0.059 120.087 120.200 -0.090 0.000 2.150 230 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 230 E C 2.403 179.015 176.600 0.020 0.000 0.985 230 E CA 1.480 57.912 56.400 0.053 0.000 0.814 230 E CB -0.197 29.541 29.700 0.065 0.000 0.752 230 E HN 0.536 nan 8.360 nan 0.000 0.466 231 S N 0.369 116.055 115.700 -0.024 0.000 2.399 231 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 231 S C 2.229 176.821 174.600 -0.013 0.000 1.022 231 S CA 1.128 59.313 58.200 -0.025 0.000 0.983 231 S CB -0.485 62.689 63.200 -0.044 0.000 0.803 231 S HN 0.042 nan 8.310 nan 0.000 0.480 232 V N 2.316 122.222 119.914 -0.012 0.000 2.343 232 V HA -0.115 4.005 4.120 -0.000 0.000 0.247 232 V C 2.601 178.716 176.094 0.036 0.000 1.051 232 V CA 1.855 64.160 62.300 0.009 0.000 1.036 232 V CB -0.871 30.957 31.823 0.008 0.000 0.654 232 V HN 0.496 nan 8.190 nan 0.000 0.451 233 L N -0.758 120.502 121.223 0.063 0.000 2.046 233 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 233 L C 2.442 179.338 176.870 0.043 0.000 1.077 233 L CA 1.477 56.360 54.840 0.073 0.000 0.747 233 L CB -0.633 41.491 42.059 0.108 0.000 0.896 233 L HN 0.305 nan 8.230 nan 0.000 0.432 234 L N -0.248 120.994 121.223 0.030 0.000 2.046 234 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 234 L C 2.660 179.536 176.870 0.009 0.000 1.077 234 L CA 1.429 56.278 54.840 0.015 0.000 0.747 234 L CB -1.111 40.949 42.059 0.001 0.000 0.896 234 L HN 0.343 nan 8.230 nan 0.000 0.432 235 G N -0.687 108.117 108.800 0.006 0.000 2.422 235 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 235 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 235 G C 1.100 176.010 174.900 0.017 0.000 1.140 235 G CA 0.595 45.698 45.100 0.005 0.000 0.775 235 G HN 0.308 nan 8.290 nan 0.000 0.545 236 D N 0.450 120.865 120.400 0.025 0.000 2.269 236 D HA 0.038 4.678 4.640 -0.000 0.000 0.208 236 D C 1.394 177.709 176.300 0.025 0.000 0.963 236 D CA 0.729 54.746 54.000 0.029 0.000 0.864 236 D CB 0.229 41.050 40.800 0.036 0.000 0.936 236 D HN 0.320 nan 8.370 nan 0.000 0.505 237 K N 0.000 120.413 120.400 0.022 0.000 2.780 237 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 237 K CA 0.000 56.299 56.287 0.020 0.000 0.838 237 K CB 0.000 32.511 32.500 0.019 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543