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 1n2c_1_H DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIM 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 0.000 177.486 177.584 -0.163 0.000 1.274 1 A CA 0.000 51.956 52.037 -0.136 0.000 0.836 1 A CB 0.000 18.939 19.000 -0.102 0.000 0.831 2 M N -0.504 118.956 119.600 -0.234 0.000 4.017 2 M HA -0.073 4.414 4.480 0.013 0.000 0.157 2 M C -1.272 174.869 176.300 -0.266 0.000 1.527 2 M CA 0.964 56.132 55.300 -0.220 0.000 1.088 2 M CB -1.293 31.235 32.600 -0.119 0.000 1.344 2 M HN 0.727 nan 8.290 nan 0.000 0.227 3 R N 3.845 124.103 120.500 -0.404 0.000 2.388 3 R HA 0.532 4.880 4.340 0.013 0.000 0.314 3 R C -0.704 175.459 176.300 -0.228 0.000 0.959 3 R CA -0.746 55.159 56.100 -0.324 0.000 0.851 3 R CB 1.567 31.595 30.300 -0.455 0.000 1.168 3 R HN 0.687 nan 8.270 nan 0.000 0.472 4 Q N 2.453 122.160 119.800 -0.154 0.000 2.296 4 Q HA 0.329 4.677 4.340 0.013 0.000 0.257 4 Q C -0.642 175.322 176.000 -0.060 0.000 0.942 4 Q CA -0.292 55.430 55.803 -0.135 0.000 0.939 4 Q CB 1.480 30.172 28.738 -0.076 0.000 1.198 4 Q HN 0.574 nan 8.270 nan 0.000 0.429 5 C N 1.573 120.791 119.300 -0.137 0.000 2.614 5 C HA 0.921 5.389 4.460 0.013 0.000 0.320 5 C C -0.153 174.951 174.990 0.189 0.000 1.200 5 C CA -0.824 58.190 59.018 -0.006 0.000 1.700 5 C CB 1.375 29.026 27.740 -0.149 0.000 2.275 5 C HN 0.862 nan 8.230 nan 0.000 0.492 6 A N 2.280 125.268 122.820 0.280 0.000 2.356 6 A HA 0.839 5.166 4.320 0.013 0.000 0.310 6 A C -0.973 176.801 177.584 0.316 0.000 1.075 6 A CA -0.282 51.949 52.037 0.324 0.000 0.746 6 A CB 0.498 19.699 19.000 0.334 0.000 1.221 6 A HN 0.704 nan 8.150 nan 0.000 0.443 7 I N 2.291 122.968 120.570 0.179 0.000 2.354 7 I HA 0.483 4.661 4.170 0.013 0.000 0.292 7 I C -0.764 175.307 176.117 -0.076 0.000 0.989 7 I CA -0.328 61.073 61.300 0.167 0.000 1.188 7 I CB 0.359 38.454 38.000 0.159 0.000 1.342 7 I HN 0.664 nan 8.210 nan 0.000 0.457 8 Y N 2.876 123.238 120.300 0.103 0.000 2.669 8 Y HA 0.836 5.394 4.550 0.013 0.000 0.335 8 Y C 0.654 176.581 175.900 0.046 0.000 1.116 8 Y CA -0.572 57.561 58.100 0.055 0.000 1.081 8 Y CB 2.498 40.978 38.460 0.033 0.000 1.297 8 Y HN 0.736 nan 8.280 nan 0.000 0.484 9 G N 0.830 109.758 108.800 0.213 0.000 2.336 9 G HA2 0.290 4.258 3.960 0.013 0.000 0.300 9 G HA3 0.290 4.258 3.960 0.013 0.000 0.300 9 G C -1.942 173.007 174.900 0.083 0.000 1.375 9 G CA -1.398 43.775 45.100 0.121 0.000 0.885 9 G HN 0.512 nan 8.290 nan 0.000 0.599 10 K N 0.400 120.838 120.400 0.064 0.000 2.527 10 K HA 0.464 4.792 4.320 0.013 0.000 0.278 10 K C 1.099 177.717 176.600 0.031 0.000 0.981 10 K CA 0.822 57.141 56.287 0.053 0.000 1.009 10 K CB 0.088 32.618 32.500 0.051 0.000 0.895 10 K HN 1.360 nan 8.250 nan 0.000 0.493 11 G N 2.276 111.089 108.800 0.021 0.000 2.321 11 G HA2 0.318 4.286 3.960 0.013 0.000 0.237 11 G HA3 0.318 4.286 3.960 0.013 0.000 0.237 11 G C 0.864 175.761 174.900 -0.004 0.000 1.282 11 G CA -0.066 45.032 45.100 -0.002 0.000 0.886 11 G HN 1.308 nan 8.290 nan 0.000 0.528 12 G N 1.464 110.255 108.800 -0.015 0.000 2.200 12 G HA2 -0.329 3.639 3.960 0.013 0.000 0.267 12 G HA3 -0.329 3.639 3.960 0.013 0.000 0.267 12 G C 1.201 176.094 174.900 -0.012 0.000 0.993 12 G CA 0.733 45.824 45.100 -0.016 0.000 0.701 12 G HN 0.936 nan 8.290 nan 0.000 0.524 13 I N 0.371 120.938 120.570 -0.005 0.000 3.001 13 I HA 0.349 4.527 4.170 0.013 0.000 0.268 13 I C 2.067 178.177 176.117 -0.011 0.000 1.267 13 I CA 1.722 63.020 61.300 -0.004 0.000 1.472 13 I CB -0.093 37.912 38.000 0.010 0.000 1.089 13 I HN 1.221 nan 8.210 nan 0.000 0.468 14 G N 0.160 108.952 108.800 -0.014 0.000 2.154 14 G HA2 -0.269 3.698 3.960 0.013 0.000 0.186 14 G HA3 -0.269 3.698 3.960 0.013 0.000 0.186 14 G C 1.210 176.099 174.900 -0.018 0.000 1.000 14 G CA 0.373 45.463 45.100 -0.018 0.000 0.664 14 G HN 0.474 nan 8.290 nan 0.000 0.513 15 K N 0.614 121.006 120.400 -0.013 0.000 2.001 15 K HA -0.106 4.222 4.320 0.013 0.000 0.214 15 K C 2.314 178.889 176.600 -0.042 0.000 1.050 15 K CA 2.046 58.325 56.287 -0.013 0.000 0.934 15 K CB -0.723 31.776 32.500 -0.003 0.000 0.718 15 K HN 0.287 nan 8.250 nan 0.000 0.443 16 S N 1.196 116.866 115.700 -0.049 0.000 2.365 16 S HA -0.183 4.295 4.470 0.013 0.000 0.221 16 S C 2.187 176.730 174.600 -0.095 0.000 1.037 16 S CA 2.171 60.331 58.200 -0.066 0.000 1.060 16 S CB -0.946 62.220 63.200 -0.056 0.000 0.974 16 S HN 0.495 nan 8.310 nan 0.000 0.427 17 T N 2.177 116.679 114.554 -0.086 0.000 2.665 17 T HA -0.133 4.224 4.350 0.013 0.000 0.268 17 T C 2.097 176.700 174.700 -0.163 0.000 1.035 17 T CA 1.914 63.947 62.100 -0.112 0.000 1.151 17 T CB -0.936 67.888 68.868 -0.074 0.000 0.862 17 T HN 0.480 nan 8.240 nan 0.000 0.438 18 T N 1.809 116.300 114.554 -0.105 0.000 2.708 18 T HA -0.122 4.236 4.350 0.013 0.000 0.266 18 T C 2.309 176.875 174.700 -0.223 0.000 1.037 18 T CA 1.717 63.756 62.100 -0.101 0.000 1.146 18 T CB -0.780 68.093 68.868 0.009 0.000 0.865 18 T HN 0.420 nan 8.240 nan 0.000 0.435 19 T N 2.440 116.872 114.554 -0.203 0.000 2.684 19 T HA -0.141 4.217 4.350 0.013 0.000 0.267 19 T C 2.190 176.675 174.700 -0.359 0.000 1.036 19 T CA 1.013 62.930 62.100 -0.305 0.000 1.148 19 T CB -0.296 68.447 68.868 -0.207 0.000 0.863 19 T HN 0.356 nan 8.240 nan 0.000 0.436 20 Q N 1.180 120.814 119.800 -0.276 0.000 2.014 20 Q HA -0.120 4.228 4.340 0.013 0.000 0.207 20 Q C 2.396 178.190 176.000 -0.343 0.000 0.993 20 Q CA 1.273 56.918 55.803 -0.264 0.000 0.850 20 Q CB -0.567 28.043 28.738 -0.213 0.000 0.916 20 Q HN 0.585 nan 8.270 nan 0.000 0.417 21 N N 0.702 119.118 118.700 -0.474 0.000 2.120 21 N HA -0.144 4.603 4.740 0.013 0.000 0.188 21 N C 2.001 177.179 175.510 -0.553 0.000 1.024 21 N CA 0.759 53.403 53.050 -0.677 0.000 0.852 21 N CB -0.228 37.408 38.487 -1.419 0.000 1.003 21 N HN 0.102 nan 8.380 nan 0.000 0.424 22 L N 1.771 122.699 121.223 -0.491 0.000 1.990 22 L HA -0.143 4.204 4.340 0.013 0.000 0.213 22 L C 2.193 178.845 176.870 -0.363 0.000 1.072 22 L CA 1.500 56.127 54.840 -0.356 0.000 0.755 22 L CB -0.831 40.994 42.059 -0.390 0.000 0.889 22 L HN -0.113 nan 8.230 nan 0.000 0.432 23 V N 0.324 119.974 119.914 -0.439 0.000 2.332 23 V HA -0.325 3.802 4.120 0.013 0.000 0.248 23 V C 2.856 178.862 176.094 -0.147 0.000 1.055 23 V CA 1.661 63.758 62.300 -0.338 0.000 1.038 23 V CB -1.571 30.063 31.823 -0.314 0.000 0.651 23 V HN 0.667 nan 8.190 nan 0.000 0.450 24 A N 0.186 122.926 122.820 -0.133 0.000 1.892 24 A HA -0.208 4.119 4.320 0.013 0.000 0.218 24 A C 2.455 180.067 177.584 0.047 0.000 1.188 24 A CA 2.406 54.451 52.037 0.013 0.000 0.631 24 A CB -0.896 18.008 19.000 -0.159 0.000 0.822 24 A HN 0.608 nan 8.150 nan 0.000 0.447 25 A N -0.698 122.092 122.820 -0.049 0.000 1.933 25 A HA -0.028 4.300 4.320 0.013 0.000 0.218 25 A C 2.054 179.624 177.584 -0.024 0.000 1.175 25 A CA 1.597 53.623 52.037 -0.020 0.000 0.628 25 A CB -0.446 18.532 19.000 -0.038 0.000 0.814 25 A HN 0.401 nan 8.150 nan 0.000 0.444 26 L N -0.680 120.500 121.223 -0.071 0.000 2.017 26 L HA -0.161 4.186 4.340 0.013 0.000 0.208 26 L C 3.039 179.916 176.870 0.013 0.000 1.073 26 L CA 2.084 56.888 54.840 -0.059 0.000 0.745 26 L CB -1.746 40.239 42.059 -0.124 0.000 0.894 26 L HN 0.459 nan 8.230 nan 0.000 0.432 27 A N -0.557 122.281 122.820 0.029 0.000 1.902 27 A HA -0.247 4.081 4.320 0.013 0.000 0.217 27 A C 2.290 179.888 177.584 0.022 0.000 1.181 27 A CA 1.695 53.752 52.037 0.034 0.000 0.623 27 A CB -0.555 18.472 19.000 0.045 0.000 0.818 27 A HN 0.497 nan 8.150 nan 0.000 0.443 28 E N -0.636 119.598 120.200 0.056 0.000 2.204 28 E HA -0.121 4.237 4.350 0.013 0.000 0.195 28 E C 1.504 178.121 176.600 0.030 0.000 0.990 28 E CA 0.936 57.367 56.400 0.051 0.000 0.821 28 E CB -0.148 29.605 29.700 0.087 0.000 0.750 28 E HN 0.678 nan 8.360 nan 0.000 0.477 29 M N -0.596 119.021 119.600 0.028 0.000 2.568 29 M HA 0.129 4.617 4.480 0.013 0.000 0.226 29 M C 0.981 177.303 176.300 0.036 0.000 1.148 29 M CA 0.640 55.957 55.300 0.029 0.000 1.007 29 M CB 0.754 33.372 32.600 0.029 0.000 1.651 29 M HN 0.261 nan 8.290 nan 0.000 0.488 30 G N 1.125 109.942 108.800 0.028 0.000 2.160 30 G HA2 -0.214 3.753 3.960 0.013 0.000 0.251 30 G HA3 -0.214 3.753 3.960 0.013 0.000 0.251 30 G C -0.162 174.769 174.900 0.052 0.000 1.008 30 G CA -0.063 45.053 45.100 0.028 0.000 0.724 30 G HN 0.357 nan 8.290 nan 0.000 0.514 31 K N 0.844 121.290 120.400 0.076 0.000 2.253 31 K HA 0.284 4.611 4.320 0.013 0.000 0.277 31 K C 0.545 177.222 176.600 0.127 0.000 1.053 31 K CA -0.414 55.954 56.287 0.135 0.000 0.892 31 K CB 1.205 33.831 32.500 0.210 0.000 1.102 31 K HN 0.304 nan 8.250 nan 0.000 0.469 32 K N 2.280 122.748 120.400 0.112 0.000 2.383 32 K HA 0.212 4.540 4.320 0.013 0.000 0.286 32 K C -0.194 176.494 176.600 0.146 0.000 1.051 32 K CA -0.191 56.151 56.287 0.091 0.000 0.974 32 K CB 0.699 33.233 32.500 0.056 0.000 0.968 32 K HN 0.204 nan 8.250 nan 0.000 0.475 33 V N 4.111 124.110 119.914 0.142 0.000 2.962 33 V HA 0.467 4.595 4.120 0.013 0.000 0.313 33 V C -0.557 175.621 176.094 0.139 0.000 1.099 33 V CA -1.051 61.369 62.300 0.200 0.000 0.971 33 V CB 2.083 34.056 31.823 0.250 0.000 1.028 33 V HN 0.787 nan 8.190 nan 0.000 0.430 34 M N 4.498 124.190 119.600 0.152 0.000 2.464 34 M HA 0.712 5.200 4.480 0.013 0.000 0.308 34 M C -1.834 174.535 176.300 0.115 0.000 1.127 34 M CA -0.641 54.718 55.300 0.098 0.000 0.913 34 M CB 2.056 34.698 32.600 0.071 0.000 1.689 34 M HN 0.765 nan 8.290 nan 0.000 0.445 35 I N 5.119 125.734 120.570 0.076 0.000 2.418 35 I HA 0.493 4.670 4.170 0.013 0.000 0.287 35 I C -1.675 174.468 176.117 0.045 0.000 1.008 35 I CA -0.773 60.571 61.300 0.073 0.000 1.104 35 I CB 1.546 39.574 38.000 0.045 0.000 1.264 35 I HN 0.496 nan 8.210 nan 0.000 0.438 36 V N 7.453 127.387 119.914 0.033 0.000 2.318 36 V HA 0.433 4.561 4.120 0.013 0.000 0.271 36 V C 0.921 177.094 176.094 0.131 0.000 1.030 36 V CA -0.467 61.888 62.300 0.091 0.000 0.844 36 V CB 0.925 32.834 31.823 0.144 0.000 1.015 36 V HN 0.873 nan 8.190 nan 0.000 0.460 37 G N 3.060 111.919 108.800 0.098 0.000 2.364 37 G HA2 0.283 4.251 3.960 0.013 0.000 0.267 37 G HA3 0.283 4.251 3.960 0.013 0.000 0.267 37 G C 0.272 175.239 174.900 0.113 0.000 1.233 37 G CA -0.193 44.956 45.100 0.082 0.000 0.885 37 G HN 0.841 nan 8.290 nan 0.000 0.490 38 C N 2.907 122.273 119.300 0.111 0.000 2.557 38 C HA 0.311 4.778 4.460 0.013 0.000 0.281 38 C C 0.229 175.297 174.990 0.131 0.000 1.490 38 C CA -0.971 58.135 59.018 0.146 0.000 1.771 38 C CB -1.281 26.555 27.740 0.159 0.000 2.887 38 C HN 0.708 nan 8.230 nan 0.000 0.527 39 D N 0.822 121.269 120.400 0.077 0.000 2.505 39 D HA 0.262 4.910 4.640 0.013 0.000 0.249 39 D C -1.927 174.412 176.300 0.065 0.000 1.082 39 D CA -1.474 52.548 54.000 0.036 0.000 0.839 39 D CB 2.645 43.435 40.800 -0.016 0.000 1.317 39 D HN -0.127 nan 8.370 nan 0.000 0.497 40 P HA -0.126 nan 4.420 nan 0.000 0.217 40 P C -0.385 176.939 177.300 0.040 0.000 1.148 40 P CA 1.297 64.445 63.100 0.080 0.000 0.834 40 P CB 0.243 31.997 31.700 0.091 0.000 0.783 41 K N 0.329 120.741 120.400 0.021 0.000 2.285 41 K HA 0.432 4.759 4.320 0.013 0.000 0.286 41 K C 0.149 176.753 176.600 0.007 0.000 1.072 41 K CA -0.494 55.797 56.287 0.008 0.000 0.913 41 K CB 0.829 33.326 32.500 -0.004 0.000 1.067 41 K HN -0.104 nan 8.250 nan 0.000 0.479 42 A N 4.105 126.929 122.820 0.007 0.000 3.052 42 A HA -0.026 4.302 4.320 0.013 0.000 0.266 42 A C 0.470 178.050 177.584 -0.005 0.000 1.855 42 A CA -0.057 51.983 52.037 0.005 0.000 1.473 42 A CB -0.584 18.419 19.000 0.004 0.000 1.038 42 A HN 0.826 nan 8.150 nan 0.000 0.619 43 D N -0.653 119.741 120.400 -0.010 0.000 2.433 43 D HA -0.004 4.644 4.640 0.013 0.000 0.211 43 D C 0.780 177.062 176.300 -0.029 0.000 1.114 43 D CA 0.573 54.560 54.000 -0.021 0.000 0.837 43 D CB -0.235 40.551 40.800 -0.024 0.000 0.984 43 D HN 0.307 nan 8.370 nan 0.000 0.505 44 S N 0.057 115.744 115.700 -0.021 0.000 2.522 44 S HA -0.057 4.421 4.470 0.013 0.000 0.227 44 S C 1.689 176.266 174.600 -0.038 0.000 0.986 44 S CA 1.325 59.509 58.200 -0.027 0.000 0.929 44 S CB -0.046 63.151 63.200 -0.004 0.000 0.769 44 S HN 0.590 nan 8.310 nan 0.000 0.529 45 T N -1.466 113.067 114.554 -0.035 0.000 3.043 45 T HA 0.316 4.673 4.350 0.013 0.000 0.272 45 T C 1.235 175.901 174.700 -0.058 0.000 0.990 45 T CA -0.473 61.600 62.100 -0.046 0.000 0.897 45 T CB 0.110 68.959 68.868 -0.031 0.000 1.111 45 T HN 0.176 nan 8.240 nan 0.000 0.529 46 R N 1.360 121.831 120.500 -0.049 0.000 2.094 46 R HA -0.005 4.342 4.340 0.013 0.000 0.239 46 R C 1.922 178.194 176.300 -0.046 0.000 1.137 46 R CA 1.664 57.740 56.100 -0.041 0.000 0.943 46 R CB -0.668 29.613 30.300 -0.032 0.000 0.850 46 R HN 0.437 nan 8.270 nan 0.000 0.433 47 L N 0.563 121.748 121.223 -0.063 0.000 2.353 47 L HA -0.155 4.192 4.340 0.013 0.000 0.220 47 L C 2.071 178.893 176.870 -0.080 0.000 1.133 47 L CA 0.461 55.265 54.840 -0.060 0.000 0.798 47 L CB -0.262 41.729 42.059 -0.112 0.000 0.922 47 L HN 0.306 nan 8.230 nan 0.000 0.445 48 I N -0.562 119.929 120.570 -0.132 0.000 2.628 48 I HA -0.105 4.072 4.170 0.013 0.000 0.255 48 I C 2.210 178.080 176.117 -0.412 0.000 1.119 48 I CA 1.140 62.334 61.300 -0.177 0.000 1.448 48 I CB -0.567 37.380 38.000 -0.090 0.000 1.133 48 I HN 0.208 nan 8.210 nan 0.000 0.438 49 L N -0.226 120.827 121.223 -0.284 0.000 2.492 49 L HA -0.013 4.335 4.340 0.013 0.000 0.223 49 L C 0.536 177.254 176.870 -0.254 0.000 1.132 49 L CA 0.428 55.105 54.840 -0.272 0.000 0.850 49 L CB -0.733 41.262 42.059 -0.107 0.000 0.966 49 L HN 0.423 nan 8.230 nan 0.000 0.454 50 H N -1.528 117.546 119.070 0.006 0.000 2.958 50 H HA -0.173 4.391 4.556 0.013 0.000 0.274 50 H C 0.320 175.647 175.328 -0.002 0.000 1.184 50 H CA 0.380 56.429 56.048 0.001 0.000 1.143 50 H CB -1.375 28.399 29.762 0.020 0.000 1.297 50 H HN 0.338 nan 8.280 nan 0.000 0.356 51 S N -0.464 115.271 115.700 0.057 0.000 2.565 51 S HA 0.262 4.739 4.470 0.013 0.000 0.274 51 S C -1.395 173.208 174.600 0.004 0.000 1.144 51 S CA -1.130 57.089 58.200 0.033 0.000 0.849 51 S CB 1.541 64.763 63.200 0.036 0.000 1.103 51 S HN 0.246 nan 8.310 nan 0.000 0.455 52 K N 2.908 123.309 120.400 0.002 0.000 2.278 52 K HA 0.422 4.750 4.320 0.013 0.000 0.289 52 K C 0.246 176.843 176.600 -0.005 0.000 1.080 52 K CA -0.129 56.154 56.287 -0.005 0.000 0.934 52 K CB 0.160 32.657 32.500 -0.005 0.000 1.093 52 K HN 0.757 nan 8.250 nan 0.000 0.459 53 A N 4.032 126.847 122.820 -0.009 0.000 2.540 53 A HA -0.010 4.317 4.320 0.013 0.000 0.239 53 A C 0.834 178.415 177.584 -0.006 0.000 1.061 53 A CA 0.266 52.298 52.037 -0.008 0.000 0.758 53 A CB 0.289 19.283 19.000 -0.010 0.000 0.991 53 A HN 0.765 nan 8.150 nan 0.000 0.502 54 Q N 1.119 120.916 119.800 -0.006 0.000 2.350 54 Q HA 0.027 4.375 4.340 0.013 0.000 0.225 54 Q C -0.294 175.700 176.000 -0.011 0.000 0.878 54 Q CA 0.343 56.142 55.803 -0.007 0.000 0.935 54 Q CB 0.032 28.767 28.738 -0.006 0.000 1.099 54 Q HN 0.840 nan 8.270 nan 0.000 0.527 55 N N 2.361 121.054 118.700 -0.011 0.000 2.971 55 N HA 0.021 4.768 4.740 0.013 0.000 0.294 55 N C -0.602 174.896 175.510 -0.021 0.000 1.210 55 N CA 0.158 53.199 53.050 -0.017 0.000 1.157 55 N CB 0.319 38.799 38.487 -0.011 0.000 1.450 55 N HN 0.098 nan 8.380 nan 0.000 0.527 56 T N -2.546 111.992 114.554 -0.027 0.000 2.922 56 T HA 0.366 4.723 4.350 0.013 0.000 0.285 56 T C 1.739 176.399 174.700 -0.067 0.000 1.005 56 T CA -0.815 61.267 62.100 -0.029 0.000 1.061 56 T CB 1.067 69.924 68.868 -0.018 0.000 1.007 56 T HN 0.144 nan 8.240 nan 0.000 0.502 57 I N 0.794 121.314 120.570 -0.082 0.000 2.151 57 I HA -0.226 3.952 4.170 0.013 0.000 0.243 57 I C 2.494 178.494 176.117 -0.194 0.000 1.080 57 I CA 1.482 62.669 61.300 -0.190 0.000 1.339 57 I CB -0.413 37.484 38.000 -0.172 0.000 1.039 57 I HN 0.587 nan 8.210 nan 0.000 0.409 58 M N 0.061 119.595 119.600 -0.111 0.000 2.077 58 M HA -0.187 4.301 4.480 0.013 0.000 0.261 58 M C 2.223 178.477 176.300 -0.078 0.000 1.070 58 M CA 1.761 57.008 55.300 -0.089 0.000 1.125 58 M CB -1.300 31.272 32.600 -0.046 0.000 1.339 58 M HN 0.134 nan 8.290 nan 0.000 0.409 59 E N -0.266 119.900 120.200 -0.058 0.000 2.085 59 E HA -0.209 4.149 4.350 0.013 0.000 0.194 59 E C 1.936 178.501 176.600 -0.058 0.000 0.994 59 E CA 1.474 57.846 56.400 -0.046 0.000 0.801 59 E CB -0.136 29.545 29.700 -0.031 0.000 0.743 59 E HN 0.201 nan 8.360 nan 0.000 0.453 60 M N -0.046 119.508 119.600 -0.078 0.000 2.086 60 M HA -0.099 4.389 4.480 0.013 0.000 0.261 60 M C 2.003 178.243 176.300 -0.101 0.000 1.067 60 M CA 1.663 56.912 55.300 -0.085 0.000 1.116 60 M CB -0.396 32.142 32.600 -0.103 0.000 1.348 60 M HN 0.164 nan 8.290 nan 0.000 0.407 61 A N -0.514 122.219 122.820 -0.145 0.000 1.908 61 A HA -0.066 4.262 4.320 0.013 0.000 0.218 61 A C 2.347 179.883 177.584 -0.080 0.000 1.181 61 A CA 2.161 54.114 52.037 -0.142 0.000 0.627 61 A CB -1.402 17.489 19.000 -0.182 0.000 0.818 61 A HN 0.561 nan 8.150 nan 0.000 0.445 62 A N -0.790 121.990 122.820 -0.066 0.000 1.908 62 A HA -0.003 4.325 4.320 0.013 0.000 0.218 62 A C 2.171 179.734 177.584 -0.034 0.000 1.181 62 A CA 2.620 54.632 52.037 -0.042 0.000 0.627 62 A CB -1.167 17.812 19.000 -0.035 0.000 0.818 62 A HN 0.805 nan 8.150 nan 0.000 0.445 63 E N -0.575 119.604 120.200 -0.036 0.000 2.077 63 E HA 0.077 4.435 4.350 0.013 0.000 0.193 63 E C 1.941 178.527 176.600 -0.023 0.000 0.989 63 E CA 1.739 58.123 56.400 -0.027 0.000 0.800 63 E CB -0.927 28.756 29.700 -0.027 0.000 0.746 63 E HN 1.146 nan 8.360 nan 0.000 0.452 64 A N -0.971 121.831 122.820 -0.030 0.000 2.370 64 A HA 0.549 4.877 4.320 0.013 0.000 0.238 64 A C 2.023 179.596 177.584 -0.018 0.000 1.289 64 A CA 1.158 53.183 52.037 -0.021 0.000 0.885 64 A CB -0.764 18.223 19.000 -0.021 0.000 0.961 64 A HN 1.530 nan 8.150 nan 0.000 0.499 65 G N -0.453 108.335 108.800 -0.020 0.000 3.487 65 G HA2 -0.286 3.682 3.960 0.013 0.000 0.295 65 G HA3 -0.286 3.682 3.960 0.013 0.000 0.295 65 G C 0.462 175.351 174.900 -0.019 0.000 1.454 65 G CA 0.309 45.399 45.100 -0.016 0.000 1.039 65 G HN 0.886 nan 8.290 nan 0.000 0.624 66 T N 1.550 116.097 114.554 -0.011 0.000 2.909 66 T HA 0.464 4.822 4.350 0.013 0.000 0.289 66 T C 1.736 176.427 174.700 -0.014 0.000 1.005 66 T CA 0.069 62.165 62.100 -0.007 0.000 1.084 66 T CB 1.962 70.835 68.868 0.008 0.000 0.975 66 T HN 0.808 nan 8.240 nan 0.000 0.509 67 V N 1.805 121.707 119.914 -0.021 0.000 2.568 67 V HA -0.152 3.976 4.120 0.013 0.000 0.253 67 V C 2.509 178.631 176.094 0.046 0.000 1.072 67 V CA 1.724 63.994 62.300 -0.050 0.000 1.084 67 V CB -0.752 31.046 31.823 -0.040 0.000 0.676 67 V HN 0.966 nan 8.190 nan 0.000 0.469 68 E N 0.238 120.481 120.200 0.071 0.000 2.204 68 E HA -0.243 4.115 4.350 0.013 0.000 0.195 68 E C 1.352 178.009 176.600 0.095 0.000 0.990 68 E CA 1.255 57.716 56.400 0.101 0.000 0.821 68 E CB -0.003 29.734 29.700 0.061 0.000 0.750 68 E HN 0.632 nan 8.360 nan 0.000 0.477 69 D N 0.315 120.749 120.400 0.057 0.000 2.349 69 D HA -0.010 4.638 4.640 0.013 0.000 0.224 69 D C 0.357 176.690 176.300 0.055 0.000 1.029 69 D CA 0.057 54.084 54.000 0.045 0.000 0.879 69 D CB 0.106 40.917 40.800 0.019 0.000 0.906 69 D HN 0.151 nan 8.370 nan 0.000 0.528 70 L N 1.102 122.370 121.223 0.074 0.000 2.418 70 L HA 0.239 4.586 4.340 0.013 0.000 0.265 70 L C -0.113 176.911 176.870 0.257 0.000 1.143 70 L CA 0.010 54.888 54.840 0.063 0.000 0.809 70 L CB 0.834 42.767 42.059 -0.211 0.000 1.124 70 L HN -0.216 nan 8.230 nan 0.000 0.456 71 E N 3.198 123.529 120.200 0.219 0.000 2.256 71 E HA 0.216 4.574 4.350 0.013 0.000 0.268 71 E C 0.599 177.345 176.600 0.244 0.000 0.877 71 E CA -0.582 55.954 56.400 0.226 0.000 0.757 71 E CB 1.911 31.671 29.700 0.101 0.000 1.183 71 E HN 0.661 nan 8.360 nan 0.000 0.418 72 L N 2.201 123.560 121.223 0.226 0.000 2.030 72 L HA -0.361 3.987 4.340 0.013 0.000 0.222 72 L C 1.785 178.712 176.870 0.095 0.000 1.082 72 L CA 1.902 56.837 54.840 0.158 0.000 0.785 72 L CB -0.320 41.744 42.059 0.010 0.000 0.895 72 L HN 0.688 nan 8.230 nan 0.000 0.439 73 E N -0.303 119.931 120.200 0.056 0.000 2.136 73 E HA -0.282 4.075 4.350 0.013 0.000 0.202 73 E C 1.699 178.320 176.600 0.035 0.000 1.019 73 E CA 1.769 58.189 56.400 0.034 0.000 0.819 73 E CB -0.270 29.444 29.700 0.024 0.000 0.739 73 E HN 0.556 nan 8.360 nan 0.000 0.458 74 D N -0.185 120.241 120.400 0.044 0.000 2.269 74 D HA -0.092 4.555 4.640 0.013 0.000 0.208 74 D C 1.886 178.196 176.300 0.018 0.000 0.963 74 D CA 1.432 55.447 54.000 0.025 0.000 0.864 74 D CB 0.322 41.133 40.800 0.017 0.000 0.936 74 D HN 0.317 nan 8.370 nan 0.000 0.505 75 V N -1.952 117.985 119.914 0.038 0.000 3.612 75 V HA 0.239 4.367 4.120 0.013 0.000 0.268 75 V C 0.440 176.555 176.094 0.036 0.000 1.365 75 V CA -0.389 61.927 62.300 0.026 0.000 1.044 75 V CB 0.145 31.979 31.823 0.018 0.000 0.820 75 V HN -0.089 nan 8.190 nan 0.000 0.444 76 L N 2.407 123.655 121.223 0.043 0.000 2.257 76 L HA 0.787 5.135 4.340 0.013 0.000 0.290 76 L C -0.490 176.387 176.870 0.012 0.000 1.044 76 L CA -0.161 54.695 54.840 0.027 0.000 0.810 76 L CB 0.708 42.781 42.059 0.022 0.000 1.193 76 L HN 0.175 nan 8.230 nan 0.000 0.425 77 K N 3.678 124.081 120.400 0.004 0.000 2.422 77 K HA 0.847 5.175 4.320 0.013 0.000 0.251 77 K C -1.026 175.568 176.600 -0.011 0.000 0.933 77 K CA -0.287 55.998 56.287 -0.004 0.000 0.798 77 K CB 2.166 34.662 32.500 -0.007 0.000 1.238 77 K HN 0.661 nan 8.250 nan 0.000 0.428 78 A N 1.380 124.192 122.820 -0.014 0.000 2.306 78 A HA 0.788 5.116 4.320 0.013 0.000 0.314 78 A C 0.205 177.768 177.584 -0.035 0.000 1.164 78 A CA 0.145 52.170 52.037 -0.020 0.000 0.822 78 A CB 0.905 19.895 19.000 -0.016 0.000 1.130 78 A HN 0.725 nan 8.150 nan 0.000 0.496 79 G N -0.422 108.348 108.800 -0.050 0.000 3.286 79 G HA2 0.431 4.399 3.960 0.013 0.000 0.166 79 G HA3 0.431 4.399 3.960 0.013 0.000 0.166 79 G C -0.386 174.490 174.900 -0.040 0.000 1.155 79 G CA -0.526 44.518 45.100 -0.093 0.000 0.871 79 G HN 0.799 nan 8.290 nan 0.000 0.637 80 Y N 1.305 121.498 120.300 -0.177 0.000 2.805 80 Y HA 0.267 4.826 4.550 0.016 0.000 0.337 80 Y C 1.463 177.355 175.900 -0.014 0.000 1.252 80 Y CA 1.355 59.444 58.100 -0.019 0.000 1.515 80 Y CB 0.421 38.905 38.460 0.040 0.000 1.305 80 Y HN 1.260 nan 8.280 nan 0.000 0.600 81 G N 3.430 111.777 108.800 -0.755 0.000 2.269 81 G HA2 -0.163 3.804 3.960 0.013 0.000 0.277 81 G HA3 -0.163 3.804 3.960 0.013 0.000 0.277 81 G C 1.032 175.819 174.900 -0.188 0.000 1.008 81 G CA 0.901 45.692 45.100 -0.515 0.000 0.774 81 G HN 2.218 nan 8.290 nan 0.000 0.511 82 G N -2.700 106.024 108.800 -0.128 0.000 2.168 82 G HA2 -0.090 3.878 3.960 0.013 0.000 0.257 82 G HA3 -0.090 3.878 3.960 0.013 0.000 0.257 82 G C 0.515 175.399 174.900 -0.026 0.000 0.997 82 G CA 0.593 45.657 45.100 -0.060 0.000 0.708 82 G HN 1.661 nan 8.290 nan 0.000 0.520 83 V N 1.074 120.980 119.914 -0.014 0.000 2.479 83 V HA 0.192 4.319 4.120 0.013 0.000 0.281 83 V C 1.042 177.140 176.094 0.007 0.000 1.031 83 V CA 0.259 62.568 62.300 0.015 0.000 1.038 83 V CB 0.871 32.714 31.823 0.033 0.000 0.981 83 V HN 0.379 nan 8.190 nan 0.000 0.478 84 K N 4.072 124.482 120.400 0.017 0.000 2.298 84 K HA 0.492 4.820 4.320 0.013 0.000 0.280 84 K C -0.691 175.917 176.600 0.013 0.000 1.032 84 K CA -0.349 55.944 56.287 0.010 0.000 0.958 84 K CB 0.773 33.280 32.500 0.012 0.000 0.978 84 K HN 0.661 nan 8.250 nan 0.000 0.472 85 C N 2.420 121.722 119.300 0.004 0.000 2.498 85 C HA 0.643 5.111 4.460 0.013 0.000 0.316 85 C C -0.478 174.521 174.990 0.014 0.000 1.209 85 C CA -0.875 58.146 59.018 0.006 0.000 1.518 85 C CB 1.017 28.750 27.740 -0.012 0.000 2.147 85 C HN 0.556 nan 8.230 nan 0.000 0.483 86 V N 1.688 121.618 119.914 0.027 0.000 2.925 86 V HA 0.637 4.765 4.120 0.013 0.000 0.311 86 V C -0.948 175.173 176.094 0.046 0.000 1.104 86 V CA -0.547 61.777 62.300 0.039 0.000 0.954 86 V CB 2.064 33.922 31.823 0.057 0.000 1.022 86 V HN 0.800 nan 8.190 nan 0.000 0.427 87 E N 1.427 121.651 120.200 0.040 0.000 2.218 87 E HA 0.433 4.790 4.350 0.013 0.000 0.263 87 E C -0.918 175.706 176.600 0.041 0.000 0.879 87 E CA -0.424 56.000 56.400 0.040 0.000 0.762 87 E CB 2.272 31.984 29.700 0.021 0.000 1.166 87 E HN 0.692 nan 8.360 nan 0.000 0.415 88 S N 1.321 117.060 115.700 0.065 0.000 2.533 88 S HA 0.253 4.731 4.470 0.013 0.000 0.282 88 S C 0.743 175.365 174.600 0.037 0.000 1.304 88 S CA -0.247 57.988 58.200 0.058 0.000 1.063 88 S CB 0.939 64.195 63.200 0.094 0.000 0.881 88 S HN 0.600 nan 8.310 nan 0.000 0.493 89 G N 1.319 110.124 108.800 0.008 0.000 2.583 89 G HA2 0.575 4.543 3.960 0.013 0.000 0.275 89 G HA3 0.575 4.543 3.960 0.013 0.000 0.275 89 G C 0.159 175.075 174.900 0.027 0.000 1.342 89 G CA -0.142 44.961 45.100 0.004 0.000 1.030 89 G HN 1.057 nan 8.290 nan 0.000 0.520 90 G N -1.204 107.610 108.800 0.023 0.000 2.473 90 G HA2 0.543 4.511 3.960 0.013 0.000 0.298 90 G HA3 0.543 4.511 3.960 0.013 0.000 0.298 90 G C -3.128 171.790 174.900 0.030 0.000 1.575 90 G CA -0.564 44.560 45.100 0.041 0.000 0.846 90 G HN 0.623 nan 8.290 nan 0.000 0.585 91 P HA 0.324 nan 4.420 nan 0.000 0.276 91 P C -0.090 177.226 177.300 0.027 0.000 1.252 91 P CA -0.204 62.911 63.100 0.025 0.000 0.802 91 P CB 1.417 33.134 31.700 0.028 0.000 1.035 92 E N 1.110 121.321 120.200 0.019 0.000 2.409 92 E HA 0.134 4.491 4.350 0.013 0.000 0.257 92 E C -1.969 174.643 176.600 0.021 0.000 1.150 92 E CA -1.365 55.045 56.400 0.016 0.000 0.942 92 E CB -0.761 28.945 29.700 0.011 0.000 0.979 92 E HN 0.376 nan 8.360 nan 0.000 0.447 93 P HA -0.046 nan 4.420 nan 0.000 0.265 93 P C 0.303 177.615 177.300 0.020 0.000 1.187 93 P CA 1.018 64.130 63.100 0.020 0.000 0.766 93 P CB 0.345 32.052 31.700 0.012 0.000 0.820 94 G N 0.310 109.125 108.800 0.025 0.000 2.143 94 G HA2 -0.146 3.821 3.960 0.013 0.000 0.248 94 G HA3 -0.146 3.821 3.960 0.013 0.000 0.248 94 G C -0.122 174.791 174.900 0.023 0.000 0.991 94 G CA 0.087 45.201 45.100 0.023 0.000 0.689 94 G HN 0.704 nan 8.290 nan 0.000 0.522 95 V N -1.362 118.568 119.914 0.026 0.000 3.178 95 V HA 0.843 4.971 4.120 0.013 0.000 0.302 95 V C 0.908 177.018 176.094 0.027 0.000 1.262 95 V CA 1.209 63.522 62.300 0.022 0.000 1.030 95 V CB 1.712 33.545 31.823 0.016 0.000 1.074 95 V HN 2.373 nan 8.190 nan 0.000 0.438 96 G N 2.572 111.385 108.800 0.021 0.000 2.598 96 G HA2 -0.167 3.801 3.960 0.013 0.000 0.244 96 G HA3 -0.167 3.801 3.960 0.013 0.000 0.244 96 G C -0.028 174.887 174.900 0.026 0.000 1.302 96 G CA 0.174 45.286 45.100 0.020 0.000 0.903 96 G HN 2.126 nan 8.290 nan 0.000 0.575 97 C N 0.419 119.732 119.300 0.020 0.000 3.123 97 C HA 0.778 5.246 4.460 0.013 0.000 0.284 97 C C 1.793 176.786 174.990 0.006 0.000 1.076 97 C CA 0.429 59.457 59.018 0.016 0.000 1.416 97 C CB -0.208 27.528 27.740 -0.007 0.000 1.841 97 C HN 2.095 nan 8.230 nan 0.000 0.501 98 A N 3.368 126.227 122.820 0.066 0.000 1.948 98 A HA 0.019 4.347 4.320 0.013 0.000 0.220 98 A C 2.251 179.783 177.584 -0.087 0.000 1.177 98 A CA 2.493 54.593 52.037 0.105 0.000 0.636 98 A CB -0.973 18.210 19.000 0.305 0.000 0.815 98 A HN 1.403 nan 8.150 nan 0.000 0.449 99 G N -0.287 108.319 108.800 -0.323 0.000 2.476 99 G HA2 -0.347 3.621 3.960 0.013 0.000 0.218 99 G HA3 -0.347 3.621 3.960 0.013 0.000 0.218 99 G C 1.695 176.343 174.900 -0.420 0.000 1.164 99 G CA 1.492 46.100 45.100 -0.821 0.000 0.768 99 G HN 0.555 nan 8.290 nan 0.000 0.560 100 R N 1.079 121.453 120.500 -0.209 0.000 2.096 100 R HA 0.019 4.367 4.340 0.013 0.000 0.235 100 R C 2.659 178.903 176.300 -0.092 0.000 1.127 100 R CA 1.897 57.924 56.100 -0.121 0.000 0.968 100 R CB -1.269 28.990 30.300 -0.069 0.000 0.861 100 R HN 0.262 nan 8.270 nan 0.000 0.440 101 G N -0.263 108.491 108.800 -0.077 0.000 2.491 101 G HA2 -0.258 3.709 3.960 0.013 0.000 0.218 101 G HA3 -0.258 3.709 3.960 0.013 0.000 0.218 101 G C 1.474 176.359 174.900 -0.024 0.000 1.180 101 G CA 1.259 46.339 45.100 -0.035 0.000 0.774 101 G HN 0.255 nan 8.290 nan 0.000 0.562 102 V N 1.300 121.185 119.914 -0.050 0.000 2.287 102 V HA -0.193 3.935 4.120 0.013 0.000 0.248 102 V C 2.821 178.908 176.094 -0.012 0.000 1.053 102 V CA 1.729 64.024 62.300 -0.008 0.000 1.027 102 V CB -0.473 31.333 31.823 -0.028 0.000 0.646 102 V HN 0.423 nan 8.190 nan 0.000 0.447 103 I N 0.135 120.665 120.570 -0.066 0.000 2.118 103 I HA -0.295 3.882 4.170 0.013 0.000 0.241 103 I C 2.574 178.701 176.117 0.017 0.000 1.070 103 I CA 2.196 63.476 61.300 -0.033 0.000 1.327 103 I CB -0.897 37.070 38.000 -0.055 0.000 1.034 103 I HN 0.326 nan 8.210 nan 0.000 0.405 104 T N 0.797 115.359 114.554 0.013 0.000 2.708 104 T HA -0.163 4.195 4.350 0.013 0.000 0.266 104 T C 2.072 176.828 174.700 0.094 0.000 1.037 104 T CA 1.438 63.564 62.100 0.043 0.000 1.146 104 T CB -0.428 68.447 68.868 0.013 0.000 0.865 104 T HN 0.493 nan 8.240 nan 0.000 0.435 105 A N 1.959 124.825 122.820 0.077 0.000 1.865 105 A HA -0.094 4.234 4.320 0.013 0.000 0.217 105 A C 2.269 179.980 177.584 0.210 0.000 1.191 105 A CA 1.355 53.467 52.037 0.125 0.000 0.623 105 A CB -0.797 18.258 19.000 0.090 0.000 0.826 105 A HN 0.391 nan 8.150 nan 0.000 0.444 106 I N 0.700 121.377 120.570 0.178 0.000 2.208 106 I HA -0.240 3.938 4.170 0.013 0.000 0.245 106 I C 1.980 178.222 176.117 0.208 0.000 1.097 106 I CA 1.520 62.956 61.300 0.226 0.000 1.363 106 I CB -1.737 36.357 38.000 0.156 0.000 1.051 106 I HN 0.344 nan 8.210 nan 0.000 0.413 107 N N 0.758 119.551 118.700 0.155 0.000 2.166 107 N HA -0.217 4.530 4.740 0.013 0.000 0.186 107 N C 1.839 177.427 175.510 0.130 0.000 1.019 107 N CA 1.113 54.240 53.050 0.127 0.000 0.856 107 N CB -0.655 37.891 38.487 0.098 0.000 0.993 107 N HN 0.320 nan 8.380 nan 0.000 0.426 108 F N 2.030 121.993 119.950 0.022 0.000 2.046 108 F HA -0.110 4.425 4.527 0.012 0.000 0.297 108 F C 2.132 177.912 175.800 -0.033 0.000 1.123 108 F CA 1.230 59.228 58.000 -0.003 0.000 1.199 108 F CB -0.578 38.419 39.000 -0.006 0.000 0.972 108 F HN -0.082 nan 8.300 nan 0.000 0.474 109 L N 0.084 121.267 121.223 -0.066 0.000 2.013 109 L HA -0.256 4.092 4.340 0.013 0.000 0.212 109 L C 2.499 179.136 176.870 -0.388 0.000 1.073 109 L CA 1.949 56.595 54.840 -0.324 0.000 0.753 109 L CB -1.031 40.864 42.059 -0.273 0.000 0.890 109 L HN 0.223 nan 8.230 nan 0.000 0.432 110 E N 0.766 120.906 120.200 -0.100 0.000 2.049 110 E HA -0.264 4.093 4.350 0.013 0.000 0.198 110 E C 2.006 178.575 176.600 -0.051 0.000 1.007 110 E CA 1.868 58.311 56.400 0.072 0.000 0.809 110 E CB -0.046 29.764 29.700 0.183 0.000 0.749 110 E HN 0.443 nan 8.360 nan 0.000 0.450 111 E N -0.332 119.802 120.200 -0.110 0.000 2.106 111 E HA -0.127 4.231 4.350 0.013 0.000 0.192 111 E C 1.166 177.641 176.600 -0.208 0.000 0.984 111 E CA 0.946 57.269 56.400 -0.128 0.000 0.806 111 E CB -0.002 29.638 29.700 -0.101 0.000 0.750 111 E HN 0.259 nan 8.360 nan 0.000 0.458 112 E N 0.059 120.032 120.200 -0.379 0.000 2.365 112 E HA 0.060 4.417 4.350 0.013 0.000 0.188 112 E C 1.081 177.519 176.600 -0.270 0.000 1.102 112 E CA 0.528 56.697 56.400 -0.386 0.000 0.927 112 E CB 0.373 29.671 29.700 -0.669 0.000 1.073 112 E HN 0.370 nan 8.360 nan 0.000 0.467 113 G N 1.806 110.485 108.800 -0.202 0.000 5.306 113 G HA2 -0.503 3.464 3.960 0.013 0.000 0.318 113 G HA3 -0.503 3.464 3.960 0.013 0.000 0.318 113 G C 1.187 175.964 174.900 -0.205 0.000 1.413 113 G CA 1.717 46.735 45.100 -0.137 0.000 0.981 113 G HN 0.878 nan 8.290 nan 0.000 0.788 114 A N -1.392 121.285 122.820 -0.238 0.000 1.520 114 A HA -0.397 3.931 4.320 0.013 0.000 0.366 114 A C 1.852 179.322 177.584 -0.191 0.000 1.703 114 A CA 3.563 55.424 52.037 -0.293 0.000 1.083 114 A CB -1.856 16.825 19.000 -0.533 0.000 1.474 114 A HN 1.860 nan 8.150 nan 0.000 0.718 115 Y N 0.747 121.030 120.300 -0.029 0.000 2.165 115 Y HA 0.025 4.583 4.550 0.012 0.000 0.286 115 Y C 1.570 177.452 175.900 -0.031 0.000 1.155 115 Y CA 1.191 59.274 58.100 -0.028 0.000 1.164 115 Y CB -0.533 37.920 38.460 -0.012 0.000 0.978 115 Y HN 0.682 nan 8.280 nan 0.000 0.513 116 E N 1.807 122.073 120.200 0.110 0.000 2.026 116 E HA -0.027 4.331 4.350 0.013 0.000 0.249 116 E C -0.857 175.753 176.600 0.016 0.000 1.273 116 E CA 0.324 56.752 56.400 0.047 0.000 0.991 116 E CB -0.423 29.286 29.700 0.015 0.000 1.076 116 E HN 0.449 nan 8.360 nan 0.000 0.438 117 D N 1.159 121.572 120.400 0.021 0.000 4.243 117 D HA 0.035 4.683 4.640 0.013 0.000 0.333 117 D C -1.088 175.214 176.300 0.004 0.000 1.611 117 D CA -0.258 53.746 54.000 0.007 0.000 0.979 117 D CB 0.759 41.564 40.800 0.008 0.000 1.457 117 D HN 0.374 nan 8.370 nan 0.000 0.646 118 D N 0.853 121.255 120.400 0.003 0.000 2.696 118 D HA 0.162 4.810 4.640 0.013 0.000 0.269 118 D C -0.193 176.106 176.300 -0.001 0.000 1.319 118 D CA -0.100 53.898 54.000 -0.004 0.000 0.826 118 D CB 0.118 40.916 40.800 -0.003 0.000 1.086 118 D HN 0.171 nan 8.370 nan 0.000 0.481 119 L N 1.079 122.305 121.223 0.005 0.000 2.416 119 L HA 0.103 4.451 4.340 0.013 0.000 0.272 119 L C 1.301 178.153 176.870 -0.030 0.000 1.161 119 L CA -0.056 54.794 54.840 0.017 0.000 0.845 119 L CB 0.877 42.960 42.059 0.039 0.000 1.119 119 L HN -0.103 nan 8.230 nan 0.000 0.464 120 D N 2.157 122.556 120.400 -0.003 0.000 2.183 120 D HA 0.053 4.700 4.640 0.013 0.000 0.205 120 D C -0.100 175.942 176.300 -0.430 0.000 0.962 120 D CA 1.505 55.422 54.000 -0.138 0.000 0.849 120 D CB 0.380 41.221 40.800 0.068 0.000 0.978 120 D HN 0.217 nan 8.370 nan 0.000 0.488 121 F N -0.274 119.681 119.950 0.008 0.000 2.613 121 F HA 0.358 4.893 4.527 0.015 0.000 0.310 121 F C -0.527 175.230 175.800 -0.071 0.000 1.085 121 F CA -1.000 56.962 58.000 -0.062 0.000 0.945 121 F CB 2.301 41.332 39.000 0.053 0.000 1.298 121 F HN -0.440 nan 8.300 nan 0.000 0.455 122 V N 2.714 122.585 119.914 -0.071 0.000 2.525 122 V HA 0.429 4.557 4.120 0.013 0.000 0.299 122 V C -1.244 174.639 176.094 -0.350 0.000 1.034 122 V CA -0.879 61.340 62.300 -0.133 0.000 0.863 122 V CB 1.760 33.450 31.823 -0.221 0.000 0.999 122 V HN 0.509 nan 8.190 nan 0.000 0.423 123 F N 3.905 123.774 119.950 -0.136 0.000 2.426 123 F HA 0.577 5.113 4.527 0.015 0.000 0.348 123 F C -0.370 175.332 175.800 -0.164 0.000 1.124 123 F CA -0.611 57.332 58.000 -0.094 0.000 1.008 123 F CB 1.526 40.512 39.000 -0.024 0.000 1.139 123 F HN 0.396 nan 8.300 nan 0.000 0.452 124 Y N 1.835 122.235 120.300 0.166 0.000 2.477 124 Y HA 0.185 4.742 4.550 0.013 0.000 0.349 124 Y C 0.183 176.095 175.900 0.021 0.000 0.977 124 Y CA -0.979 57.169 58.100 0.080 0.000 1.214 124 Y CB 0.389 38.863 38.460 0.024 0.000 1.124 124 Y HN 0.401 nan 8.280 nan 0.000 0.521 125 D N 3.782 124.265 120.400 0.139 0.000 2.468 125 D HA 0.228 4.875 4.640 0.013 0.000 0.218 125 D C -0.536 175.741 176.300 -0.039 0.000 1.155 125 D CA -0.017 54.000 54.000 0.029 0.000 0.924 125 D CB 0.277 41.087 40.800 0.018 0.000 1.029 125 D HN 0.184 nan 8.370 nan 0.000 0.515 126 V N 3.858 123.655 119.914 -0.194 0.000 2.953 126 V HA 0.217 4.344 4.120 0.013 0.000 0.304 126 V C 1.052 177.022 176.094 -0.207 0.000 1.073 126 V CA -0.965 61.182 62.300 -0.256 0.000 1.064 126 V CB 1.141 32.570 31.823 -0.658 0.000 1.047 126 V HN 0.478 nan 8.190 nan 0.000 0.478 127 L N 1.483 122.587 121.223 -0.198 0.000 2.464 127 L HA 0.508 4.856 4.340 0.013 0.000 0.264 127 L C 1.420 178.193 176.870 -0.160 0.000 1.199 127 L CA 0.184 54.901 54.840 -0.205 0.000 0.818 127 L CB 0.050 41.907 42.059 -0.337 0.000 1.102 127 L HN 0.668 nan 8.230 nan 0.000 0.473 128 G N 0.645 109.382 108.800 -0.105 0.000 2.446 128 G HA2 -0.222 3.745 3.960 0.013 0.000 0.217 128 G HA3 -0.222 3.745 3.960 0.013 0.000 0.217 128 G C 1.031 175.916 174.900 -0.026 0.000 1.168 128 G CA 0.889 45.966 45.100 -0.038 0.000 0.771 128 G HN 0.927 nan 8.290 nan 0.000 0.551 129 D N -0.189 120.159 120.400 -0.087 0.000 2.144 129 D HA -0.083 4.564 4.640 0.013 0.000 0.200 129 D C 1.544 177.814 176.300 -0.049 0.000 0.978 129 D CA 1.041 55.003 54.000 -0.063 0.000 0.833 129 D CB -0.218 40.538 40.800 -0.074 0.000 0.961 129 D HN 0.077 nan 8.370 nan 0.000 0.470 130 V N 1.632 121.448 119.914 -0.164 0.000 5.889 130 V HA -0.236 3.892 4.120 0.013 0.000 0.209 130 V C 1.185 177.377 176.094 0.164 0.000 0.681 130 V CA 0.594 62.899 62.300 0.008 0.000 0.547 130 V CB -1.050 30.898 31.823 0.208 0.000 0.309 130 V HN 0.159 nan 8.190 nan 0.000 0.471 131 V N 2.059 122.102 119.914 0.216 0.000 3.573 131 V HA 0.323 4.450 4.120 0.013 0.000 0.270 131 V C 0.861 177.110 176.094 0.258 0.000 1.221 131 V CA 0.755 63.190 62.300 0.225 0.000 1.163 131 V CB -0.953 30.979 31.823 0.182 0.000 0.847 131 V HN 1.381 nan 8.190 nan 0.000 0.468 132 C N -2.736 116.771 119.300 0.344 0.000 3.314 132 C HA 0.810 5.278 4.460 0.013 0.000 0.344 132 C C 1.879 176.952 174.990 0.138 0.000 1.461 132 C CA -0.229 58.895 59.018 0.177 0.000 1.249 132 C CB 0.995 28.782 27.740 0.077 0.000 1.632 132 C HN 0.320 nan 8.230 nan 0.000 0.452 133 G N 0.458 109.305 108.800 0.078 0.000 2.432 133 G HA2 0.172 4.139 3.960 0.013 0.000 0.219 133 G HA3 0.172 4.139 3.960 0.013 0.000 0.219 133 G C 1.428 176.337 174.900 0.015 0.000 1.135 133 G CA 1.437 46.595 45.100 0.096 0.000 0.767 133 G HN 1.426 nan 8.290 nan 0.000 0.550 134 G N 0.742 109.474 108.800 -0.112 0.000 2.446 134 G HA2 -0.191 3.776 3.960 0.013 0.000 0.217 134 G HA3 -0.191 3.776 3.960 0.013 0.000 0.217 134 G C 1.412 176.168 174.900 -0.239 0.000 1.168 134 G CA 0.728 45.677 45.100 -0.252 0.000 0.771 134 G HN 0.352 nan 8.290 nan 0.000 0.551 135 F N 1.366 121.339 119.950 0.038 0.000 2.771 135 F HA 0.312 4.847 4.527 0.014 0.000 0.299 135 F C 2.496 178.335 175.800 0.065 0.000 1.177 135 F CA 0.167 58.199 58.000 0.054 0.000 1.450 135 F CB 0.019 39.072 39.000 0.088 0.000 1.114 135 F HN 0.239 nan 8.300 nan 0.000 0.587 136 A N -1.103 121.773 122.820 0.094 0.000 2.308 136 A HA 0.134 4.461 4.320 0.013 0.000 0.217 136 A C 1.956 179.381 177.584 -0.264 0.000 1.216 136 A CA -0.013 51.941 52.037 -0.139 0.000 0.864 136 A CB -0.484 18.327 19.000 -0.315 0.000 0.902 136 A HN 0.227 nan 8.150 nan 0.000 0.499 137 M N 1.029 120.550 119.600 -0.131 0.000 2.089 137 M HA -0.097 4.390 4.480 0.013 0.000 0.257 137 M C -1.129 175.013 176.300 -0.262 0.000 1.071 137 M CA 2.111 57.320 55.300 -0.151 0.000 1.096 137 M CB -0.968 31.576 32.600 -0.093 0.000 1.330 137 M HN 0.144 nan 8.290 nan 0.000 0.403 138 P HA -0.079 nan 4.420 nan 0.000 0.223 138 P C 1.286 178.338 177.300 -0.413 0.000 1.144 138 P CA 1.144 63.823 63.100 -0.701 0.000 0.783 138 P CB -0.240 31.012 31.700 -0.747 0.000 0.771 139 I N -1.924 118.454 120.570 -0.320 0.000 3.904 139 I HA 0.116 4.294 4.170 0.013 0.000 0.333 139 I C 0.730 176.681 176.117 -0.275 0.000 1.361 139 I CA -0.386 60.730 61.300 -0.307 0.000 1.116 139 I CB 0.051 37.795 38.000 -0.426 0.000 1.028 139 I HN -0.178 nan 8.210 nan 0.000 0.398 140 R N 0.647 121.021 120.500 -0.210 0.000 2.649 140 R HA -0.006 4.342 4.340 0.013 0.000 0.270 140 R C 1.399 177.696 176.300 -0.005 0.000 1.105 140 R CA -0.079 55.998 56.100 -0.038 0.000 1.193 140 R CB 0.581 30.863 30.300 -0.030 0.000 1.120 140 R HN 0.086 nan 8.270 nan 0.000 0.561 141 E N 1.310 121.533 120.200 0.039 0.000 2.239 141 E HA -0.341 4.017 4.350 0.013 0.000 0.240 141 E C -0.300 176.297 176.600 -0.006 0.000 1.079 141 E CA 2.214 58.626 56.400 0.021 0.000 0.991 141 E CB -0.229 29.483 29.700 0.021 0.000 0.863 141 E HN 0.610 nan 8.360 nan 0.000 0.491 142 N N -0.390 118.300 118.700 -0.017 0.000 2.806 142 N HA 0.125 4.873 4.740 0.013 0.000 0.315 142 N C -0.505 174.968 175.510 -0.062 0.000 1.738 142 N CA -0.531 52.500 53.050 -0.031 0.000 0.993 142 N CB 0.610 39.085 38.487 -0.019 0.000 1.324 142 N HN -0.009 nan 8.380 nan 0.000 0.493 143 K N 0.321 120.674 120.400 -0.078 0.000 3.690 143 K HA 0.479 4.807 4.320 0.013 0.000 0.291 143 K C 0.180 176.755 176.600 -0.043 0.000 0.984 143 K CA -0.553 55.670 56.287 -0.107 0.000 1.581 143 K CB -0.724 31.651 32.500 -0.208 0.000 3.336 143 K HN 0.058 nan 8.250 nan 0.000 0.998 144 A N 1.859 124.676 122.820 -0.004 0.000 2.531 144 A HA 0.034 4.361 4.320 0.013 0.000 0.236 144 A C 0.640 178.221 177.584 -0.005 0.000 1.062 144 A CA 0.410 52.485 52.037 0.064 0.000 0.760 144 A CB 0.126 19.192 19.000 0.109 0.000 0.995 144 A HN 0.398 nan 8.150 nan 0.000 0.501 145 Q N 0.173 119.968 119.800 -0.008 0.000 2.280 145 Q HA 0.106 4.453 4.340 0.013 0.000 0.228 145 Q C -0.465 175.515 176.000 -0.033 0.000 0.857 145 Q CA 0.760 56.549 55.803 -0.024 0.000 0.939 145 Q CB 0.613 29.334 28.738 -0.029 0.000 1.114 145 Q HN 0.966 nan 8.270 nan 0.000 0.514 146 E N 0.220 120.402 120.200 -0.031 0.000 2.291 146 E HA 0.547 4.905 4.350 0.013 0.000 0.276 146 E C -0.869 175.640 176.600 -0.152 0.000 0.896 146 E CA -0.407 55.925 56.400 -0.114 0.000 0.774 146 E CB 1.885 31.541 29.700 -0.073 0.000 1.227 146 E HN -0.082 nan 8.360 nan 0.000 0.413 147 I N 2.122 122.535 120.570 -0.262 0.000 2.525 147 I HA 0.417 4.594 4.170 0.013 0.000 0.301 147 I C -1.070 174.796 176.117 -0.417 0.000 0.992 147 I CA -1.154 60.062 61.300 -0.139 0.000 1.162 147 I CB 1.058 39.038 38.000 -0.032 0.000 1.332 147 I HN 0.517 nan 8.210 nan 0.000 0.458 148 Y N 5.045 125.450 120.300 0.174 0.000 2.346 148 Y HA 0.516 5.074 4.550 0.014 0.000 0.332 148 Y C -0.275 175.718 175.900 0.155 0.000 0.985 148 Y CA -0.569 57.620 58.100 0.148 0.000 1.112 148 Y CB 1.608 40.164 38.460 0.160 0.000 1.170 148 Y HN 0.294 nan 8.280 nan 0.000 0.447 149 I N 4.505 125.211 120.570 0.226 0.000 2.331 149 I HA 0.362 4.539 4.170 0.013 0.000 0.292 149 I C -0.483 175.724 176.117 0.150 0.000 0.998 149 I CA -0.907 60.499 61.300 0.176 0.000 1.267 149 I CB 0.960 39.022 38.000 0.104 0.000 1.386 149 I HN 0.247 nan 8.210 nan 0.000 0.476 150 V N 5.986 125.977 119.914 0.128 0.000 2.567 150 V HA 0.513 4.641 4.120 0.013 0.000 0.289 150 V C 0.185 176.312 176.094 0.054 0.000 1.049 150 V CA -0.299 62.050 62.300 0.081 0.000 0.969 150 V CB 1.249 33.109 31.823 0.061 0.000 0.995 150 V HN 1.069 nan 8.190 nan 0.000 0.471 151 C N 1.941 121.256 119.300 0.026 0.000 3.249 151 C HA 0.919 5.387 4.460 0.013 0.000 0.350 151 C C -0.340 174.640 174.990 -0.017 0.000 1.431 151 C CA -0.228 58.799 59.018 0.015 0.000 1.209 151 C CB 1.216 28.975 27.740 0.030 0.000 1.546 151 C HN 1.065 nan 8.230 nan 0.000 0.450 152 S N -0.734 114.961 115.700 -0.008 0.000 2.697 152 S HA 0.733 5.210 4.470 0.013 0.000 0.289 152 S C 0.334 174.943 174.600 0.015 0.000 1.149 152 S CA 0.144 58.329 58.200 -0.024 0.000 0.850 152 S CB 1.096 64.278 63.200 -0.031 0.000 1.151 152 S HN 2.385 nan 8.310 nan 0.000 0.491 153 G N 0.035 108.854 108.800 0.033 0.000 3.340 153 G HA2 0.250 4.217 3.960 0.013 0.000 0.240 153 G HA3 0.250 4.217 3.960 0.013 0.000 0.240 153 G C -0.169 174.761 174.900 0.050 0.000 1.327 153 G CA -0.264 44.870 45.100 0.056 0.000 1.170 153 G HN 0.671 nan 8.290 nan 0.000 0.520 154 E N 0.339 120.563 120.200 0.040 0.000 2.197 154 E HA 0.169 4.526 4.350 0.013 0.000 0.281 154 E C 1.145 177.775 176.600 0.050 0.000 0.995 154 E CA -0.822 55.601 56.400 0.039 0.000 0.808 154 E CB 1.616 31.332 29.700 0.027 0.000 1.093 154 E HN -0.027 nan 8.360 nan 0.000 0.394 155 M N 3.641 123.271 119.600 0.050 0.000 2.151 155 M HA -0.265 4.222 4.480 0.013 0.000 0.256 155 M C 1.487 177.837 176.300 0.083 0.000 1.072 155 M CA 2.207 57.544 55.300 0.063 0.000 1.090 155 M CB -0.261 32.365 32.600 0.044 0.000 1.294 155 M HN 0.669 nan 8.290 nan 0.000 0.415 156 M N 0.048 119.680 119.600 0.053 0.000 2.080 156 M HA -0.163 4.325 4.480 0.013 0.000 0.260 156 M C 2.425 178.794 176.300 0.114 0.000 1.068 156 M CA 2.067 57.403 55.300 0.060 0.000 1.109 156 M CB -1.907 30.701 32.600 0.015 0.000 1.342 156 M HN 0.504 nan 8.290 nan 0.000 0.405 157 A N -0.057 122.810 122.820 0.078 0.000 1.933 157 A HA -0.170 4.158 4.320 0.013 0.000 0.218 157 A C 2.226 179.859 177.584 0.082 0.000 1.175 157 A CA 1.708 53.788 52.037 0.071 0.000 0.628 157 A CB -0.569 18.456 19.000 0.041 0.000 0.814 157 A HN 0.519 nan 8.150 nan 0.000 0.444 158 M N -2.474 117.179 119.600 0.087 0.000 2.156 158 M HA -0.077 4.411 4.480 0.013 0.000 0.264 158 M C 2.270 178.624 176.300 0.090 0.000 1.067 158 M CA 1.825 57.169 55.300 0.073 0.000 1.131 158 M CB -0.547 32.094 32.600 0.067 0.000 1.368 158 M HN 0.594 nan 8.290 nan 0.000 0.416 159 Y N 1.434 121.742 120.300 0.013 0.000 2.097 159 Y HA -0.287 4.270 4.550 0.012 0.000 0.282 159 Y C 2.460 178.367 175.900 0.012 0.000 1.152 159 Y CA 1.916 60.024 58.100 0.013 0.000 1.136 159 Y CB -0.532 37.936 38.460 0.013 0.000 0.975 159 Y HN 0.167 nan 8.280 nan 0.000 0.498 160 A N 0.830 123.780 122.820 0.218 0.000 1.892 160 A HA -0.241 4.086 4.320 0.013 0.000 0.218 160 A C 2.460 180.040 177.584 -0.006 0.000 1.188 160 A CA 2.492 54.598 52.037 0.114 0.000 0.631 160 A CB -1.703 17.379 19.000 0.136 0.000 0.822 160 A HN 0.706 nan 8.150 nan 0.000 0.447 161 A N 0.043 122.867 122.820 0.007 0.000 1.883 161 A HA -0.263 4.065 4.320 0.013 0.000 0.217 161 A C 2.111 179.657 177.584 -0.063 0.000 1.186 161 A CA 1.933 53.965 52.037 -0.009 0.000 0.624 161 A CB -0.824 18.182 19.000 0.011 0.000 0.822 161 A HN 0.732 nan 8.150 nan 0.000 0.444 162 N N -0.244 118.392 118.700 -0.106 0.000 2.142 162 N HA -0.196 4.552 4.740 0.013 0.000 0.186 162 N C 1.853 177.242 175.510 -0.202 0.000 1.023 162 N CA 1.483 54.445 53.050 -0.146 0.000 0.852 162 N CB -0.384 38.005 38.487 -0.163 0.000 0.998 162 N HN 0.702 nan 8.380 nan 0.000 0.424 163 N N 0.802 119.313 118.700 -0.315 0.000 2.084 163 N HA -0.125 4.622 4.740 0.013 0.000 0.190 163 N C 2.044 177.466 175.510 -0.146 0.000 1.030 163 N CA 0.826 53.697 53.050 -0.299 0.000 0.849 163 N CB -0.034 38.220 38.487 -0.389 0.000 1.012 163 N HN 0.275 nan 8.380 nan 0.000 0.423 164 I N 0.747 121.251 120.570 -0.109 0.000 2.286 164 I HA -0.226 3.952 4.170 0.013 0.000 0.248 164 I C 2.281 178.329 176.117 -0.116 0.000 1.115 164 I CA 0.732 61.975 61.300 -0.095 0.000 1.392 164 I CB -0.286 37.675 38.000 -0.066 0.000 1.065 164 I HN 0.149 nan 8.210 nan 0.000 0.418 165 S N 0.835 116.474 115.700 -0.101 0.000 2.374 165 S HA -0.230 4.247 4.470 0.013 0.000 0.227 165 S C 1.904 176.457 174.600 -0.078 0.000 1.037 165 S CA 1.431 59.578 58.200 -0.089 0.000 1.024 165 S CB -0.252 62.903 63.200 -0.075 0.000 0.861 165 S HN 0.401 nan 8.310 nan 0.000 0.456 166 K N 0.758 121.109 120.400 -0.081 0.000 2.020 166 K HA -0.115 4.212 4.320 0.013 0.000 0.212 166 K C 2.454 179.028 176.600 -0.043 0.000 1.050 166 K CA 1.357 57.606 56.287 -0.064 0.000 0.929 166 K CB -0.749 31.708 32.500 -0.071 0.000 0.714 166 K HN 0.446 nan 8.250 nan 0.000 0.443 167 G N 1.569 110.346 108.800 -0.038 0.000 2.440 167 G HA2 -0.246 3.721 3.960 0.013 0.000 0.218 167 G HA3 -0.246 3.721 3.960 0.013 0.000 0.218 167 G C 1.524 176.461 174.900 0.061 0.000 1.154 167 G CA 0.896 46.001 45.100 0.010 0.000 0.767 167 G HN 0.171 nan 8.290 nan 0.000 0.552 168 I N 0.522 121.081 120.570 -0.018 0.000 2.208 168 I HA -0.206 3.972 4.170 0.013 0.000 0.245 168 I C 2.783 178.927 176.117 0.046 0.000 1.097 168 I CA 0.596 61.894 61.300 -0.004 0.000 1.363 168 I CB -0.401 37.541 38.000 -0.097 0.000 1.051 168 I HN 0.034 nan 8.210 nan 0.000 0.413 169 V N 1.298 121.209 119.914 -0.004 0.000 2.278 169 V HA -0.329 3.798 4.120 0.013 0.000 0.251 169 V C 2.537 178.611 176.094 -0.033 0.000 1.062 169 V CA 1.830 64.118 62.300 -0.020 0.000 1.038 169 V CB -0.863 30.939 31.823 -0.036 0.000 0.646 169 V HN 0.417 nan 8.190 nan 0.000 0.447 170 K N -0.535 119.825 120.400 -0.065 0.000 2.103 170 K HA -0.187 4.141 4.320 0.013 0.000 0.207 170 K C 1.942 178.385 176.600 -0.261 0.000 1.048 170 K CA 1.858 58.030 56.287 -0.191 0.000 0.930 170 K CB -0.790 31.532 32.500 -0.296 0.000 0.716 170 K HN 0.603 nan 8.250 nan 0.000 0.444 171 Y N 0.571 120.836 120.300 -0.058 0.000 2.397 171 Y HA 0.091 4.649 4.550 0.013 0.000 0.292 171 Y C 2.480 178.348 175.900 -0.053 0.000 1.115 171 Y CA 0.648 58.715 58.100 -0.056 0.000 1.208 171 Y CB -0.445 37.975 38.460 -0.067 0.000 1.046 171 Y HN 0.032 nan 8.280 nan 0.000 0.552 172 A N 0.779 123.650 122.820 0.085 0.000 1.877 172 A HA -0.210 4.118 4.320 0.013 0.000 0.216 172 A C 1.977 179.564 177.584 0.004 0.000 1.186 172 A CA 2.037 54.090 52.037 0.028 0.000 0.620 172 A CB -0.655 18.346 19.000 0.001 0.000 0.822 172 A HN 0.415 nan 8.150 nan 0.000 0.443 173 N N 0.531 119.223 118.700 -0.015 0.000 2.244 173 N HA -0.105 4.642 4.740 0.013 0.000 0.183 173 N C 1.814 177.308 175.510 -0.028 0.000 1.016 173 N CA 1.670 54.704 53.050 -0.027 0.000 0.866 173 N CB -0.391 38.071 38.487 -0.041 0.000 0.980 173 N HN 0.634 nan 8.380 nan 0.000 0.430 174 S N -1.329 114.352 115.700 -0.033 0.000 2.558 174 S HA 0.284 4.762 4.470 0.013 0.000 0.217 174 S C 1.156 175.755 174.600 -0.001 0.000 0.975 174 S CA 0.321 58.503 58.200 -0.030 0.000 0.912 174 S CB 0.475 63.636 63.200 -0.064 0.000 0.776 174 S HN 0.340 nan 8.310 nan 0.000 0.526 175 G N 1.196 110.004 108.800 0.014 0.000 3.354 175 G HA2 0.491 4.458 3.960 0.013 0.000 0.174 175 G HA3 0.491 4.458 3.960 0.013 0.000 0.174 175 G C 0.120 175.024 174.900 0.006 0.000 1.140 175 G CA 0.164 45.274 45.100 0.016 0.000 0.897 175 G HN 0.585 nan 8.290 nan 0.000 0.685 176 S N -1.078 114.625 115.700 0.004 0.000 2.817 176 S HA 0.277 4.755 4.470 0.013 0.000 0.262 176 S C 0.195 174.788 174.600 -0.012 0.000 1.051 176 S CA -0.020 58.176 58.200 -0.006 0.000 1.185 176 S CB 0.478 63.672 63.200 -0.010 0.000 1.152 176 S HN 0.522 nan 8.310 nan 0.000 0.653 177 V N 3.953 123.862 119.914 -0.008 0.000 2.540 177 V HA 0.348 4.476 4.120 0.013 0.000 0.297 177 V C 0.250 176.325 176.094 -0.031 0.000 1.024 177 V CA 0.166 62.453 62.300 -0.022 0.000 1.105 177 V CB -0.235 31.575 31.823 -0.022 0.000 0.938 177 V HN 0.368 nan 8.190 nan 0.000 0.482 178 R N 3.070 123.538 120.500 -0.053 0.000 2.854 178 R HA 0.549 4.896 4.340 0.013 0.000 0.271 178 R C -0.978 175.251 176.300 -0.118 0.000 0.994 178 R CA -1.292 54.768 56.100 -0.067 0.000 0.945 178 R CB 1.922 32.191 30.300 -0.053 0.000 1.194 178 R HN 0.574 nan 8.270 nan 0.000 0.476 179 L N 1.754 122.907 121.223 -0.116 0.000 2.325 179 L HA 0.331 4.678 4.340 0.013 0.000 0.284 179 L C 1.142 177.894 176.870 -0.198 0.000 1.089 179 L CA 0.594 55.337 54.840 -0.162 0.000 0.836 179 L CB 0.952 42.952 42.059 -0.098 0.000 1.184 179 L HN 0.862 nan 8.230 nan 0.000 0.444 180 G N 3.328 111.874 108.800 -0.424 0.000 2.394 180 G HA2 0.400 4.368 3.960 0.013 0.000 0.215 180 G HA3 0.400 4.368 3.960 0.013 0.000 0.215 180 G C 0.554 175.432 174.900 -0.036 0.000 1.165 180 G CA 0.656 45.546 45.100 -0.349 0.000 0.784 180 G HN 1.126 nan 8.290 nan 0.000 0.535 181 G N -1.637 107.156 108.800 -0.011 0.000 2.315 181 G HA2 0.398 4.366 3.960 0.013 0.000 0.294 181 G HA3 0.398 4.366 3.960 0.013 0.000 0.294 181 G C -1.744 173.277 174.900 0.202 0.000 1.300 181 G CA -0.986 44.205 45.100 0.152 0.000 0.843 181 G HN 0.311 nan 8.290 nan 0.000 0.527 182 L N 0.202 121.524 121.223 0.164 0.000 2.317 182 L HA 0.653 5.001 4.340 0.013 0.000 0.281 182 L C -0.349 176.610 176.870 0.148 0.000 1.024 182 L CA -0.840 54.084 54.840 0.141 0.000 0.810 182 L CB 1.908 44.015 42.059 0.081 0.000 1.240 182 L HN 0.354 nan 8.230 nan 0.000 0.427 183 I N 2.439 123.088 120.570 0.132 0.000 2.354 183 I HA 0.170 4.347 4.170 0.013 0.000 0.286 183 I C -0.193 175.940 176.117 0.027 0.000 1.007 183 I CA -0.349 61.010 61.300 0.097 0.000 1.167 183 I CB 1.706 39.764 38.000 0.098 0.000 1.320 183 I HN 0.595 nan 8.210 nan 0.000 0.458 184 C N 6.244 125.528 119.300 -0.026 0.000 2.416 184 C HA 0.247 4.715 4.460 0.013 0.000 0.355 184 C C 0.617 175.421 174.990 -0.310 0.000 1.211 184 C CA -0.412 58.523 59.018 -0.139 0.000 1.699 184 C CB -1.210 26.460 27.740 -0.117 0.000 2.310 184 C HN 0.774 nan 8.230 nan 0.000 0.539 185 N N 3.896 122.468 118.700 -0.213 0.000 2.521 185 N HA 0.156 4.903 4.740 0.013 0.000 0.236 185 N C 0.101 175.432 175.510 -0.298 0.000 1.067 185 N CA 0.144 53.058 53.050 -0.227 0.000 0.939 185 N CB 0.692 39.121 38.487 -0.096 0.000 1.201 185 N HN 0.777 nan 8.380 nan 0.000 0.511 186 S N 2.738 118.115 115.700 -0.539 0.000 2.642 186 S HA -0.099 4.378 4.470 0.013 0.000 0.308 186 S C 0.866 175.361 174.600 -0.175 0.000 1.255 186 S CA 0.407 58.332 58.200 -0.458 0.000 1.057 186 S CB 0.265 63.142 63.200 -0.539 0.000 0.785 186 S HN 0.723 nan 8.310 nan 0.000 0.500 187 R N 2.989 123.438 120.500 -0.085 0.000 2.668 187 R HA 0.205 4.553 4.340 0.013 0.000 0.435 187 R C -0.203 176.099 176.300 0.004 0.000 1.059 187 R CA -0.210 55.869 56.100 -0.035 0.000 1.073 187 R CB -0.380 29.903 30.300 -0.028 0.000 1.401 187 R HN 0.845 nan 8.270 nan 0.000 0.590 188 N N 1.251 119.969 118.700 0.030 0.000 2.714 188 N HA -0.161 4.587 4.740 0.013 0.000 0.252 188 N C -0.720 174.824 175.510 0.056 0.000 1.014 188 N CA 1.852 54.937 53.050 0.059 0.000 0.735 188 N CB -1.265 37.246 38.487 0.039 0.000 0.924 188 N HN 0.532 nan 8.380 nan 0.000 0.540 189 T N -3.534 111.061 114.554 0.069 0.000 2.909 189 T HA 0.244 4.601 4.350 0.013 0.000 0.289 189 T C 1.202 175.944 174.700 0.070 0.000 1.005 189 T CA -0.764 61.372 62.100 0.061 0.000 1.084 189 T CB 2.063 70.967 68.868 0.061 0.000 0.975 189 T HN -0.021 nan 8.240 nan 0.000 0.509 190 D N 1.739 122.172 120.400 0.054 0.000 2.469 190 D HA -0.177 4.470 4.640 0.013 0.000 0.216 190 D C 1.149 177.482 176.300 0.054 0.000 1.104 190 D CA 1.660 55.689 54.000 0.048 0.000 0.950 190 D CB 0.026 40.850 40.800 0.040 0.000 1.283 190 D HN 0.593 nan 8.370 nan 0.000 0.502 191 R N 1.119 121.658 120.500 0.065 0.000 3.782 191 R HA 0.112 4.459 4.340 0.013 0.000 0.291 191 R C 1.306 177.659 176.300 0.089 0.000 1.539 191 R CA -0.163 55.980 56.100 0.071 0.000 1.345 191 R CB 0.294 30.648 30.300 0.091 0.000 1.408 191 R HN 0.298 nan 8.270 nan 0.000 0.654 192 E N 1.968 122.232 120.200 0.107 0.000 2.055 192 E HA -0.307 4.051 4.350 0.013 0.000 0.209 192 E C 1.421 178.129 176.600 0.179 0.000 1.036 192 E CA 2.322 58.823 56.400 0.168 0.000 0.849 192 E CB 0.172 30.040 29.700 0.280 0.000 0.767 192 E HN 0.485 nan 8.360 nan 0.000 0.461 193 D N 0.144 120.611 120.400 0.112 0.000 2.116 193 D HA -0.258 4.389 4.640 0.013 0.000 0.193 193 D C 1.649 177.957 176.300 0.013 0.000 0.998 193 D CA 1.736 55.741 54.000 0.007 0.000 0.836 193 D CB -0.676 39.949 40.800 -0.291 0.000 0.951 193 D HN 0.436 nan 8.370 nan 0.000 0.449 194 E N 0.490 120.701 120.200 0.019 0.000 2.051 194 E HA -0.098 4.260 4.350 0.013 0.000 0.192 194 E C 2.599 179.169 176.600 -0.049 0.000 0.991 194 E CA 0.557 56.979 56.400 0.037 0.000 0.799 194 E CB -0.150 29.646 29.700 0.160 0.000 0.748 194 E HN 0.300 nan 8.360 nan 0.000 0.449 195 L N 0.873 122.105 121.223 0.014 0.000 1.971 195 L HA -0.254 4.094 4.340 0.013 0.000 0.215 195 L C 2.483 179.297 176.870 -0.092 0.000 1.072 195 L CA 0.919 55.739 54.840 -0.033 0.000 0.758 195 L CB -0.452 41.641 42.059 0.056 0.000 0.889 195 L HN 0.217 nan 8.230 nan 0.000 0.433 196 I N -0.111 120.452 120.570 -0.013 0.000 2.163 196 I HA -0.307 3.870 4.170 0.013 0.000 0.243 196 I C 2.563 178.652 176.117 -0.047 0.000 1.085 196 I CA 1.791 63.088 61.300 -0.005 0.000 1.347 196 I CB -0.946 37.089 38.000 0.059 0.000 1.044 196 I HN 0.263 nan 8.210 nan 0.000 0.408 197 I N 0.997 121.533 120.570 -0.057 0.000 2.208 197 I HA -0.294 3.884 4.170 0.013 0.000 0.245 197 I C 2.789 178.809 176.117 -0.161 0.000 1.097 197 I CA 1.402 62.657 61.300 -0.076 0.000 1.363 197 I CB -0.497 37.468 38.000 -0.059 0.000 1.051 197 I HN 0.145 nan 8.210 nan 0.000 0.413 198 A N 0.845 123.470 122.820 -0.325 0.000 1.883 198 A HA -0.247 4.081 4.320 0.013 0.000 0.217 198 A C 2.267 179.674 177.584 -0.294 0.000 1.186 198 A CA 1.798 53.515 52.037 -0.533 0.000 0.624 198 A CB -0.893 17.347 19.000 -1.267 0.000 0.822 198 A HN 0.387 nan 8.150 nan 0.000 0.444 199 L N -0.241 120.857 121.223 -0.208 0.000 2.017 199 L HA -0.056 4.292 4.340 0.013 0.000 0.208 199 L C 2.711 179.539 176.870 -0.071 0.000 1.073 199 L CA 2.274 57.050 54.840 -0.107 0.000 0.745 199 L CB -1.015 41.006 42.059 -0.063 0.000 0.894 199 L HN 0.371 nan 8.230 nan 0.000 0.432 200 A N -0.204 122.582 122.820 -0.058 0.000 1.873 200 A HA -0.329 3.999 4.320 0.013 0.000 0.218 200 A C 2.103 179.668 177.584 -0.031 0.000 1.193 200 A CA 2.489 54.510 52.037 -0.027 0.000 0.629 200 A CB -1.217 17.778 19.000 -0.008 0.000 0.826 200 A HN 0.719 nan 8.150 nan 0.000 0.447 201 N N -0.601 118.069 118.700 -0.049 0.000 2.069 201 N HA -0.155 4.593 4.740 0.013 0.000 0.191 201 N C 1.796 177.287 175.510 -0.033 0.000 1.031 201 N CA 1.307 54.335 53.050 -0.038 0.000 0.852 201 N CB -0.132 38.326 38.487 -0.048 0.000 1.018 201 N HN 0.235 nan 8.380 nan 0.000 0.423 202 K N 1.118 121.490 120.400 -0.047 0.000 2.113 202 K HA -0.106 4.222 4.320 0.013 0.000 0.208 202 K C 1.917 178.503 176.600 -0.024 0.000 1.047 202 K CA 0.983 57.251 56.287 -0.031 0.000 0.928 202 K CB -0.422 32.057 32.500 -0.036 0.000 0.716 202 K HN 0.313 nan 8.250 nan 0.000 0.446 203 L N -0.973 120.233 121.223 -0.028 0.000 2.240 203 L HA -0.034 4.314 4.340 0.013 0.000 0.211 203 L C 1.343 178.200 176.870 -0.020 0.000 1.106 203 L CA 0.932 55.756 54.840 -0.026 0.000 0.793 203 L CB -0.227 41.816 42.059 -0.028 0.000 0.927 203 L HN 0.436 nan 8.230 nan 0.000 0.446 204 G N -0.501 108.289 108.800 -0.016 0.000 2.138 204 G HA2 -0.219 3.749 3.960 0.013 0.000 0.193 204 G HA3 -0.219 3.749 3.960 0.013 0.000 0.193 204 G C 0.239 175.135 174.900 -0.005 0.000 0.998 204 G CA 0.259 45.353 45.100 -0.010 0.000 0.668 204 G HN 0.275 nan 8.290 nan 0.000 0.516 205 T N -0.754 113.798 114.554 -0.003 0.000 2.708 205 T HA 0.757 5.115 4.350 0.013 0.000 0.256 205 T C -0.005 174.707 174.700 0.020 0.000 0.946 205 T CA 0.742 62.847 62.100 0.008 0.000 1.039 205 T CB 1.238 70.109 68.868 0.006 0.000 1.557 205 T HN 0.844 nan 8.240 nan 0.000 0.576 206 Q N 0.143 119.968 119.800 0.042 0.000 2.528 206 Q HA 0.552 4.899 4.340 0.013 0.000 0.289 206 Q C -1.026 175.018 176.000 0.073 0.000 1.091 206 Q CA -1.034 54.801 55.803 0.054 0.000 0.797 206 Q CB 1.799 30.579 28.738 0.069 0.000 1.466 206 Q HN 0.574 nan 8.270 nan 0.000 0.436 207 M N 3.330 122.973 119.600 0.073 0.000 2.495 207 M HA 0.182 4.670 4.480 0.013 0.000 0.346 207 M C -0.071 176.301 176.300 0.120 0.000 1.251 207 M CA -0.429 54.926 55.300 0.090 0.000 1.249 207 M CB 0.294 32.939 32.600 0.074 0.000 1.229 207 M HN 0.858 nan 8.290 nan 0.000 0.450 208 I N 2.030 122.691 120.570 0.152 0.000 2.181 208 I HA -0.255 3.922 4.170 0.013 0.000 0.247 208 I C 0.831 177.081 176.117 0.221 0.000 1.081 208 I CA 1.760 63.162 61.300 0.170 0.000 1.340 208 I CB -1.152 36.953 38.000 0.176 0.000 1.036 208 I HN 0.712 nan 8.210 nan 0.000 0.417 209 H N -2.394 116.720 119.070 0.074 0.000 3.024 209 H HA 0.323 4.886 4.556 0.011 0.000 0.324 209 H C -1.421 173.975 175.328 0.114 0.000 1.347 209 H CA -0.975 55.120 56.048 0.078 0.000 1.182 209 H CB 1.239 31.020 29.762 0.031 0.000 1.889 209 H HN -0.138 nan 8.280 nan 0.000 0.528 210 F N 4.319 123.854 119.950 -0.692 0.000 2.325 210 F HA 0.506 5.038 4.527 0.010 0.000 0.369 210 F C -1.194 174.328 175.800 -0.464 0.000 1.095 210 F CA -0.582 57.166 58.000 -0.419 0.000 1.082 210 F CB 0.615 39.428 39.000 -0.313 0.000 1.289 210 F HN 0.311 nan 8.300 nan 0.000 0.462 211 V N 8.455 128.116 119.914 -0.421 0.000 2.389 211 V HA 0.249 4.377 4.120 0.013 0.000 0.264 211 V C -2.013 173.857 176.094 -0.374 0.000 1.049 211 V CA -1.656 60.484 62.300 -0.265 0.000 0.932 211 V CB 0.517 32.242 31.823 -0.163 0.000 1.011 211 V HN 0.599 nan 8.190 nan 0.000 0.475 212 P HA 0.178 nan 4.420 nan 0.000 0.271 212 P C -0.392 176.847 177.300 -0.102 0.000 1.218 212 P CA -0.490 62.576 63.100 -0.058 0.000 0.780 212 P CB 0.490 32.215 31.700 0.040 0.000 0.901 213 R N 2.655 123.117 120.500 -0.064 0.000 2.248 213 R HA 0.238 4.586 4.340 0.013 0.000 0.328 213 R C -0.749 175.538 176.300 -0.022 0.000 1.067 213 R CA 0.124 56.194 56.100 -0.049 0.000 0.924 213 R CB -0.111 30.167 30.300 -0.036 0.000 1.013 213 R HN 0.351 nan 8.270 nan 0.000 0.454 214 D N 3.146 123.533 120.400 -0.021 0.000 2.696 214 D HA 0.159 4.807 4.640 0.013 0.000 0.251 214 D C -0.178 176.121 176.300 -0.001 0.000 1.188 214 D CA -0.649 53.347 54.000 -0.007 0.000 0.876 214 D CB 1.512 42.307 40.800 -0.008 0.000 1.334 214 D HN 0.518 nan 8.370 nan 0.000 0.540 215 N N 1.684 120.383 118.700 -0.002 0.000 2.588 215 N HA -0.097 4.651 4.740 0.013 0.000 0.190 215 N C 1.736 177.235 175.510 -0.018 0.000 1.094 215 N CA 0.365 53.409 53.050 -0.010 0.000 0.921 215 N CB 0.238 38.721 38.487 -0.008 0.000 0.959 215 N HN 0.255 nan 8.380 nan 0.000 0.448 216 V N -0.367 119.549 119.914 0.003 0.000 2.407 216 V HA -0.194 3.934 4.120 0.013 0.000 0.248 216 V C 2.182 178.246 176.094 -0.049 0.000 1.055 216 V CA 1.101 63.406 62.300 0.008 0.000 1.049 216 V CB -0.463 31.403 31.823 0.072 0.000 0.662 216 V HN 0.128 nan 8.190 nan 0.000 0.455 217 V N -0.129 119.781 119.914 -0.006 0.000 2.282 217 V HA -0.387 3.740 4.120 0.013 0.000 0.249 217 V C 2.449 178.491 176.094 -0.087 0.000 1.057 217 V CA 2.403 64.699 62.300 -0.007 0.000 1.032 217 V CB -0.816 31.036 31.823 0.048 0.000 0.645 217 V HN 0.608 nan 8.190 nan 0.000 0.447 218 Q N -0.552 119.199 119.800 -0.082 0.000 2.046 218 Q HA -0.156 4.192 4.340 0.013 0.000 0.200 218 Q C 2.483 178.384 176.000 -0.166 0.000 0.975 218 Q CA 1.435 57.178 55.803 -0.100 0.000 0.836 218 Q CB -0.276 28.422 28.738 -0.066 0.000 0.896 218 Q HN 0.545 nan 8.270 nan 0.000 0.428 219 R N 0.354 120.733 120.500 -0.202 0.000 2.103 219 R HA -0.168 4.180 4.340 0.013 0.000 0.242 219 R C 2.249 178.170 176.300 -0.633 0.000 1.142 219 R CA 1.375 57.285 56.100 -0.316 0.000 0.960 219 R CB -0.388 29.766 30.300 -0.242 0.000 0.858 219 R HN 0.250 nan 8.270 nan 0.000 0.439 220 A N 0.743 123.120 122.820 -0.739 0.000 1.897 220 A HA -0.182 4.145 4.320 0.013 0.000 0.215 220 A C 2.027 179.400 177.584 -0.353 0.000 1.181 220 A CA 1.245 52.811 52.037 -0.786 0.000 0.620 220 A CB -0.415 18.315 19.000 -0.449 0.000 0.821 220 A HN 0.411 nan 8.150 nan 0.000 0.443 221 E N -0.020 120.035 120.200 -0.241 0.000 2.070 221 E HA -0.216 4.141 4.350 0.013 0.000 0.197 221 E C 1.823 178.349 176.600 -0.125 0.000 1.004 221 E CA 1.602 57.913 56.400 -0.148 0.000 0.805 221 E CB -0.194 29.437 29.700 -0.115 0.000 0.744 221 E HN 0.477 nan 8.360 nan 0.000 0.451 222 I N 1.080 121.566 120.570 -0.141 0.000 2.151 222 I HA -0.259 3.918 4.170 0.013 0.000 0.243 222 I C 1.955 178.025 176.117 -0.080 0.000 1.080 222 I CA 1.509 62.750 61.300 -0.098 0.000 1.339 222 I CB -0.993 36.949 38.000 -0.098 0.000 1.039 222 I HN 0.150 nan 8.210 nan 0.000 0.409 223 R N 0.944 121.378 120.500 -0.110 0.000 2.541 223 R HA 0.120 4.467 4.340 0.013 0.000 0.245 223 R C 0.127 176.409 176.300 -0.030 0.000 1.154 223 R CA -0.139 55.932 56.100 -0.048 0.000 1.179 223 R CB -0.147 30.157 30.300 0.005 0.000 1.189 223 R HN 0.292 nan 8.270 nan 0.000 0.526 224 R N -0.009 120.473 120.500 -0.031 0.000 3.741 224 R HA -0.209 4.139 4.340 0.013 0.000 0.292 224 R C -0.094 176.238 176.300 0.054 0.000 1.176 224 R CA 1.389 57.497 56.100 0.013 0.000 0.794 224 R CB -1.894 28.440 30.300 0.056 0.000 1.213 224 R HN 0.391 nan 8.270 nan 0.000 0.494 225 M N -3.381 116.211 119.600 -0.014 0.000 2.622 225 M HA 0.469 4.957 4.480 0.013 0.000 0.276 225 M C -0.051 176.185 176.300 -0.107 0.000 1.265 225 M CA -1.012 54.280 55.300 -0.013 0.000 0.850 225 M CB 1.967 34.559 32.600 -0.014 0.000 1.720 225 M HN 0.023 nan 8.290 nan 0.000 0.465 226 T N -0.680 113.767 114.554 -0.179 0.000 2.898 226 T HA 0.287 4.644 4.350 0.013 0.000 0.301 226 T C 1.187 175.799 174.700 -0.146 0.000 1.049 226 T CA -0.801 61.158 62.100 -0.234 0.000 1.095 226 T CB 1.079 69.736 68.868 -0.352 0.000 0.976 226 T HN 0.512 nan 8.240 nan 0.000 0.539 227 V N 2.171 122.027 119.914 -0.096 0.000 2.380 227 V HA -0.186 3.942 4.120 0.013 0.000 0.251 227 V C 2.561 178.694 176.094 0.065 0.000 1.063 227 V CA 1.474 63.810 62.300 0.060 0.000 1.055 227 V CB -0.923 31.002 31.823 0.169 0.000 0.657 227 V HN 0.804 nan 8.190 nan 0.000 0.455 228 I N 0.087 120.640 120.570 -0.028 0.000 2.127 228 I HA -0.277 3.901 4.170 0.013 0.000 0.241 228 I C 2.570 178.667 176.117 -0.032 0.000 1.075 228 I CA 2.210 63.499 61.300 -0.018 0.000 1.334 228 I CB -1.118 36.850 38.000 -0.053 0.000 1.040 228 I HN 0.517 nan 8.210 nan 0.000 0.405 229 E N 0.055 120.151 120.200 -0.172 0.000 2.072 229 E HA -0.279 4.079 4.350 0.013 0.000 0.191 229 E C 2.417 179.018 176.600 0.001 0.000 0.985 229 E CA 1.109 57.436 56.400 -0.122 0.000 0.801 229 E CB -0.273 29.211 29.700 -0.361 0.000 0.750 229 E HN 0.468 nan 8.360 nan 0.000 0.452 230 Y N 0.621 120.860 120.300 -0.103 0.000 2.242 230 Y HA -0.101 4.448 4.550 -0.001 0.000 0.291 230 Y C 0.226 176.107 175.900 -0.032 0.000 1.137 230 Y CA 1.615 59.676 58.100 -0.064 0.000 1.181 230 Y CB 0.566 38.989 38.460 -0.062 0.000 0.989 230 Y HN -0.075 nan 8.280 nan 0.000 0.527 231 D N -1.697 118.702 120.400 -0.002 0.000 2.474 231 D HA 0.191 4.839 4.640 0.013 0.000 0.234 231 D C -2.447 173.863 176.300 0.017 0.000 1.323 231 D CA -1.546 52.415 54.000 -0.066 0.000 0.915 231 D CB 1.097 41.870 40.800 -0.044 0.000 1.487 231 D HN -0.066 nan 8.370 nan 0.000 0.524 232 P HA -0.093 nan 4.420 nan 0.000 0.219 232 P C 1.066 178.382 177.300 0.026 0.000 1.146 232 P CA 0.806 63.923 63.100 0.029 0.000 0.808 232 P CB 0.409 32.125 31.700 0.027 0.000 0.779 233 K N -0.937 119.469 120.400 0.010 0.000 2.444 233 K HA 0.218 4.545 4.320 0.013 0.000 0.193 233 K C 0.823 177.434 176.600 0.019 0.000 1.024 233 K CA -0.064 56.229 56.287 0.010 0.000 1.077 233 K CB -0.269 32.229 32.500 -0.003 0.000 0.833 233 K HN 0.059 nan 8.250 nan 0.000 0.517 234 A N 1.639 124.478 122.820 0.033 0.000 2.477 234 A HA 0.035 4.363 4.320 0.013 0.000 0.246 234 A C 1.452 179.060 177.584 0.040 0.000 1.078 234 A CA -0.057 52.009 52.037 0.047 0.000 0.770 234 A CB 0.377 19.428 19.000 0.086 0.000 1.011 234 A HN 0.192 nan 8.150 nan 0.000 0.494 235 K N 0.965 121.382 120.400 0.029 0.000 2.074 235 K HA -0.263 4.065 4.320 0.013 0.000 0.209 235 K C 1.934 178.536 176.600 0.002 0.000 1.048 235 K CA 2.236 58.532 56.287 0.016 0.000 0.926 235 K CB -0.095 32.412 32.500 0.012 0.000 0.713 235 K HN 0.788 nan 8.250 nan 0.000 0.444 236 Q N 0.308 120.107 119.800 -0.001 0.000 2.181 236 Q HA -0.128 4.219 4.340 0.013 0.000 0.205 236 Q C 1.691 177.669 176.000 -0.036 0.000 0.980 236 Q CA 1.889 57.654 55.803 -0.064 0.000 0.862 236 Q CB -0.337 28.388 28.738 -0.020 0.000 0.905 236 Q HN 0.433 nan 8.270 nan 0.000 0.429 237 A N 0.494 123.364 122.820 0.083 0.000 1.883 237 A HA -0.227 4.101 4.320 0.013 0.000 0.217 237 A C 1.854 179.490 177.584 0.086 0.000 1.186 237 A CA 1.874 53.998 52.037 0.146 0.000 0.624 237 A CB -0.871 18.191 19.000 0.104 0.000 0.822 237 A HN 0.459 nan 8.150 nan 0.000 0.444 238 D N -0.283 120.138 120.400 0.035 0.000 2.149 238 D HA -0.128 4.520 4.640 0.013 0.000 0.198 238 D C 1.920 178.212 176.300 -0.012 0.000 0.990 238 D CA 1.147 55.157 54.000 0.015 0.000 0.839 238 D CB -0.259 40.549 40.800 0.013 0.000 0.948 238 D HN 0.446 nan 8.370 nan 0.000 0.460 239 E N 0.008 120.179 120.200 -0.048 0.000 2.077 239 E HA -0.172 4.186 4.350 0.013 0.000 0.193 239 E C 2.196 178.695 176.600 -0.168 0.000 0.989 239 E CA 0.772 57.127 56.400 -0.075 0.000 0.800 239 E CB -0.395 29.217 29.700 -0.146 0.000 0.746 239 E HN 0.460 nan 8.360 nan 0.000 0.452 240 Y N 0.986 121.259 120.300 -0.046 0.000 2.200 240 Y HA -0.082 4.474 4.550 0.010 0.000 0.290 240 Y C 2.515 178.330 175.900 -0.141 0.000 1.137 240 Y CA 0.976 59.015 58.100 -0.101 0.000 1.163 240 Y CB -0.325 38.085 38.460 -0.083 0.000 0.988 240 Y HN -0.017 nan 8.280 nan 0.000 0.518 241 R N -0.347 120.183 120.500 0.049 0.000 2.096 241 R HA -0.151 4.196 4.340 0.013 0.000 0.235 241 R C 2.469 178.722 176.300 -0.077 0.000 1.127 241 R CA 1.099 57.193 56.100 -0.010 0.000 0.968 241 R CB -0.588 29.716 30.300 0.007 0.000 0.861 241 R HN 0.321 nan 8.270 nan 0.000 0.440 242 A N 1.440 124.181 122.820 -0.132 0.000 1.858 242 A HA -0.168 4.160 4.320 0.013 0.000 0.216 242 A C 2.103 179.484 177.584 -0.337 0.000 1.190 242 A CA 1.136 53.047 52.037 -0.211 0.000 0.617 242 A CB -0.577 18.284 19.000 -0.230 0.000 0.827 242 A HN 0.250 nan 8.150 nan 0.000 0.443 243 L N -0.015 120.900 121.223 -0.513 0.000 2.043 243 L HA -0.139 4.208 4.340 0.013 0.000 0.212 243 L C 2.626 179.363 176.870 -0.221 0.000 1.075 243 L CA 2.363 56.951 54.840 -0.420 0.000 0.752 243 L CB -0.942 40.958 42.059 -0.265 0.000 0.891 243 L HN 0.375 nan 8.230 nan 0.000 0.432 244 A N -0.160 122.557 122.820 -0.172 0.000 1.865 244 A HA -0.265 4.062 4.320 0.013 0.000 0.217 244 A C 2.403 179.907 177.584 -0.133 0.000 1.191 244 A CA 2.147 54.085 52.037 -0.165 0.000 0.623 244 A CB -0.645 18.277 19.000 -0.130 0.000 0.826 244 A HN 0.549 nan 8.150 nan 0.000 0.444 245 R N -0.481 119.962 120.500 -0.095 0.000 2.083 245 R HA -0.138 4.209 4.340 0.013 0.000 0.237 245 R C 2.207 178.485 176.300 -0.036 0.000 1.137 245 R CA 1.477 57.548 56.100 -0.048 0.000 0.951 245 R CB -0.342 29.937 30.300 -0.035 0.000 0.851 245 R HN 0.371 nan 8.270 nan 0.000 0.434 246 K N 0.510 120.871 120.400 -0.065 0.000 2.044 246 K HA -0.140 4.188 4.320 0.013 0.000 0.210 246 K C 2.192 178.783 176.600 -0.014 0.000 1.049 246 K CA 1.329 57.599 56.287 -0.028 0.000 0.927 246 K CB -0.631 31.844 32.500 -0.041 0.000 0.713 246 K HN 0.093 nan 8.250 nan 0.000 0.443 247 V N 1.353 121.216 119.914 -0.086 0.000 2.343 247 V HA -0.192 3.936 4.120 0.013 0.000 0.247 247 V C 2.562 178.685 176.094 0.048 0.000 1.051 247 V CA 1.404 63.640 62.300 -0.107 0.000 1.036 247 V CB -0.480 31.184 31.823 -0.265 0.000 0.654 247 V HN -0.015 nan 8.190 nan 0.000 0.451 248 V N 0.255 120.190 119.914 0.036 0.000 2.343 248 V HA -0.226 3.902 4.120 0.013 0.000 0.247 248 V C 1.970 178.162 176.094 0.163 0.000 1.051 248 V CA 2.110 64.518 62.300 0.180 0.000 1.036 248 V CB -0.635 31.266 31.823 0.130 0.000 0.654 248 V HN 0.583 nan 8.190 nan 0.000 0.451 249 D N -0.489 119.971 120.400 0.100 0.000 2.349 249 D HA 0.019 4.667 4.640 0.013 0.000 0.215 249 D C 0.842 177.201 176.300 0.098 0.000 1.016 249 D CA 0.067 54.119 54.000 0.088 0.000 0.870 249 D CB -0.307 40.529 40.800 0.060 0.000 0.917 249 D HN 0.386 nan 8.370 nan 0.000 0.524 250 N N 1.135 119.910 118.700 0.124 0.000 2.447 250 N HA 0.056 4.803 4.740 0.013 0.000 0.263 250 N C 0.612 176.204 175.510 0.137 0.000 1.226 250 N CA 0.423 53.562 53.050 0.147 0.000 0.906 250 N CB 0.721 39.344 38.487 0.226 0.000 1.060 250 N HN 0.028 nan 8.380 nan 0.000 0.468 251 K N 2.719 123.181 120.400 0.103 0.000 2.440 251 K HA 0.188 4.515 4.320 0.013 0.000 0.207 251 K C 0.246 176.884 176.600 0.064 0.000 1.112 251 K CA -0.117 56.216 56.287 0.076 0.000 1.036 251 K CB -0.233 32.301 32.500 0.057 0.000 0.935 251 K HN 0.505 nan 8.250 nan 0.000 0.564 252 L N 2.015 123.283 121.223 0.074 0.000 2.295 252 L HA 0.512 4.859 4.340 0.013 0.000 0.288 252 L C -0.811 176.081 176.870 0.037 0.000 1.079 252 L CA -0.979 53.894 54.840 0.054 0.000 0.830 252 L CB 0.041 42.136 42.059 0.060 0.000 1.200 252 L HN 0.257 nan 8.230 nan 0.000 0.438 253 L N 6.890 128.121 121.223 0.012 0.000 2.372 253 L HA 0.693 5.040 4.340 0.013 0.000 0.274 253 L C -0.503 176.354 176.870 -0.021 0.000 0.988 253 L CA -0.790 54.038 54.840 -0.019 0.000 0.833 253 L CB 1.808 43.856 42.059 -0.018 0.000 1.236 253 L HN 0.491 nan 8.230 nan 0.000 0.410 254 V N 0.319 120.214 119.914 -0.032 0.000 3.141 254 V HA 0.604 4.732 4.120 0.013 0.000 0.312 254 V C -0.329 175.745 176.094 -0.034 0.000 1.157 254 V CA -0.916 61.369 62.300 -0.025 0.000 1.041 254 V CB 2.531 34.344 31.823 -0.017 0.000 1.071 254 V HN 0.515 nan 8.190 nan 0.000 0.441 255 I N 2.334 122.888 120.570 -0.027 0.000 2.304 255 I HA 0.401 4.579 4.170 0.013 0.000 0.291 255 I C -2.247 173.852 176.117 -0.030 0.000 1.018 255 I CA -1.753 59.530 61.300 -0.028 0.000 1.260 255 I CB 1.550 39.537 38.000 -0.023 0.000 1.390 255 I HN 0.515 nan 8.210 nan 0.000 0.475 256 P HA -0.066 nan 4.420 nan 0.000 0.261 256 P C -0.702 176.578 177.300 -0.033 0.000 1.173 256 P CA 0.266 63.344 63.100 -0.038 0.000 0.760 256 P CB 0.278 31.949 31.700 -0.048 0.000 0.783 257 N N 3.323 122.005 118.700 -0.030 0.000 2.898 257 N HA 0.291 5.039 4.740 0.013 0.000 0.245 257 N C -2.500 172.992 175.510 -0.030 0.000 1.185 257 N CA -2.038 50.996 53.050 -0.026 0.000 0.879 257 N CB 0.115 38.591 38.487 -0.019 0.000 1.157 257 N HN 0.194 nan 8.380 nan 0.000 0.503 258 P HA 0.066 nan 4.420 nan 0.000 0.269 258 P C -0.511 176.769 177.300 -0.034 0.000 1.217 258 P CA 0.034 63.107 63.100 -0.045 0.000 0.783 258 P CB 0.633 32.300 31.700 -0.055 0.000 0.898 259 I N -2.848 117.700 120.570 -0.036 0.000 2.846 259 I HA 0.609 4.787 4.170 0.013 0.000 0.307 259 I C 0.161 176.267 176.117 -0.018 0.000 1.053 259 I CA -1.049 60.240 61.300 -0.019 0.000 1.050 259 I CB 2.038 40.033 38.000 -0.009 0.000 1.239 259 I HN 0.252 nan 8.210 nan 0.000 0.439 260 T N 0.432 114.986 114.554 -0.001 0.000 2.813 260 T HA 0.154 4.512 4.350 0.013 0.000 0.297 260 T C 0.816 175.532 174.700 0.026 0.000 1.036 260 T CA -0.463 61.643 62.100 0.009 0.000 1.044 260 T CB 1.185 70.062 68.868 0.016 0.000 0.993 260 T HN 0.788 nan 8.240 nan 0.000 0.535 261 M N 1.036 120.664 119.600 0.047 0.000 2.108 261 M HA -0.113 4.375 4.480 0.013 0.000 0.261 261 M C 1.658 178.001 176.300 0.073 0.000 1.066 261 M CA 1.754 57.107 55.300 0.088 0.000 1.107 261 M CB -1.178 31.492 32.600 0.116 0.000 1.356 261 M HN 0.740 nan 8.290 nan 0.000 0.406 262 D N -0.200 120.232 120.400 0.054 0.000 2.123 262 D HA -0.194 4.454 4.640 0.013 0.000 0.196 262 D C 1.888 178.217 176.300 0.048 0.000 0.992 262 D CA 1.697 55.725 54.000 0.046 0.000 0.833 262 D CB -0.308 40.513 40.800 0.035 0.000 0.954 262 D HN 0.589 nan 8.370 nan 0.000 0.455 263 E N 0.277 120.503 120.200 0.044 0.000 2.118 263 E HA -0.173 4.185 4.350 0.013 0.000 0.195 263 E C 2.169 178.804 176.600 0.059 0.000 0.992 263 E CA 0.327 56.754 56.400 0.046 0.000 0.804 263 E CB -0.075 29.645 29.700 0.033 0.000 0.741 263 E HN 0.111 nan 8.360 nan 0.000 0.458 264 L N 1.700 122.958 121.223 0.059 0.000 1.994 264 L HA -0.192 4.156 4.340 0.013 0.000 0.208 264 L C 2.062 178.983 176.870 0.085 0.000 1.071 264 L CA 1.837 56.719 54.840 0.071 0.000 0.745 264 L CB -0.352 41.759 42.059 0.086 0.000 0.892 264 L HN -0.024 nan 8.230 nan 0.000 0.431 265 E N -0.056 120.192 120.200 0.080 0.000 2.049 265 E HA -0.330 4.028 4.350 0.013 0.000 0.198 265 E C 2.070 178.714 176.600 0.073 0.000 1.007 265 E CA 1.747 58.190 56.400 0.071 0.000 0.809 265 E CB -0.345 29.389 29.700 0.056 0.000 0.749 265 E HN 0.701 nan 8.360 nan 0.000 0.450 266 E N 0.823 121.065 120.200 0.070 0.000 2.070 266 E HA -0.210 4.148 4.350 0.013 0.000 0.197 266 E C 2.382 179.051 176.600 0.115 0.000 1.004 266 E CA 1.050 57.494 56.400 0.073 0.000 0.805 266 E CB -0.198 29.541 29.700 0.065 0.000 0.744 266 E HN 0.194 nan 8.360 nan 0.000 0.451 267 L N 0.564 121.879 121.223 0.154 0.000 2.046 267 L HA -0.193 4.154 4.340 0.013 0.000 0.208 267 L C 2.419 179.466 176.870 0.294 0.000 1.077 267 L CA 1.126 56.127 54.840 0.269 0.000 0.747 267 L CB -0.158 41.996 42.059 0.159 0.000 0.896 267 L HN 0.237 nan 8.230 nan 0.000 0.432 268 L N -1.000 120.325 121.223 0.170 0.000 2.046 268 L HA -0.258 4.090 4.340 0.013 0.000 0.208 268 L C 2.709 179.650 176.870 0.118 0.000 1.077 268 L CA 1.167 56.091 54.840 0.141 0.000 0.747 268 L CB -0.531 41.585 42.059 0.095 0.000 0.896 268 L HN 0.350 nan 8.230 nan 0.000 0.432 269 M N -0.685 118.964 119.600 0.083 0.000 2.117 269 M HA -0.227 4.261 4.480 0.013 0.000 0.262 269 M C 2.205 178.504 176.300 -0.002 0.000 1.065 269 M CA 1.667 56.989 55.300 0.037 0.000 1.114 269 M CB -0.979 31.635 32.600 0.022 0.000 1.361 269 M HN 0.320 nan 8.290 nan 0.000 0.408 270 E N -0.475 119.709 120.200 -0.027 0.000 2.107 270 E HA -0.128 4.230 4.350 0.013 0.000 0.191 270 E C 1.150 177.524 176.600 -0.377 0.000 0.982 270 E CA 0.981 57.234 56.400 -0.245 0.000 0.809 270 E CB 0.176 29.638 29.700 -0.397 0.000 0.756 270 E HN 0.452 nan 8.360 nan 0.000 0.459 271 F N -1.443 118.516 119.950 0.014 0.000 2.678 271 F HA 0.328 4.862 4.527 0.012 0.000 0.305 271 F C 1.627 177.437 175.800 0.017 0.000 1.090 271 F CA 0.198 58.207 58.000 0.015 0.000 1.272 271 F CB 1.272 40.282 39.000 0.018 0.000 1.060 271 F HN 0.016 nan 8.300 nan 0.000 0.576 272 G N 0.807 109.700 108.800 0.156 0.000 3.453 272 G HA2 0.334 4.302 3.960 0.013 0.000 0.263 272 G HA3 0.334 4.302 3.960 0.013 0.000 0.263 272 G C 0.316 175.251 174.900 0.059 0.000 1.060 272 G CA -0.021 45.142 45.100 0.106 0.000 0.793 272 G HN 0.280 nan 8.290 nan 0.000 0.532 273 I N -3.395 117.196 120.570 0.034 0.000 2.740 273 I HA 0.878 5.056 4.170 0.013 0.000 0.303 273 I C -0.367 175.754 176.117 0.007 0.000 1.044 273 I CA -1.319 59.990 61.300 0.015 0.000 1.064 273 I CB 1.954 39.956 38.000 0.002 0.000 1.249 273 I HN 0.028 nan 8.210 nan 0.000 0.433 274 M N 0.000 119.603 119.600 0.005 0.000 2.572 274 M HA 0.000 4.488 4.480 0.013 0.000 0.227 274 M CA 0.000 55.301 55.300 0.001 0.000 0.988 274 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 274 M HN 0.000 nan 8.290 nan 0.000 0.411