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 2c0a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKNWKTSAES ILTTGPVVPV IVVKKLEHAV PMAKALVAGG VRVLNVTLRT DATA SEQUENCE ECAVDAIRAI AKEVPEAIVG AGTVLNPQQL AEVTEAGAQF AISPGLTEPL DATA SEQUENCE LKAATEGTIP LIPGISTVSE LMLGMDYGLK EFKFFPAEAN GGVKALQAIA DATA SEQUENCE GPFSQVRFCP TGGISPANYR DYLALKSVLC IGGSWLVPAD ALEAGDYDRI DATA SEQUENCE TKLAREAVEG AKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.222 176.300 -0.130 0.000 1.140 1 M CA 0.000 55.208 55.300 -0.154 0.000 0.988 1 M CB 0.000 32.486 32.600 -0.191 0.000 1.302 2 K N -0.452 119.854 120.400 -0.156 0.000 3.533 2 K HA -0.186 4.133 4.320 -0.001 0.000 0.289 2 K C -0.053 176.509 176.600 -0.064 0.000 1.317 2 K CA 1.591 57.825 56.287 -0.088 0.000 0.967 2 K CB -2.983 29.488 32.500 -0.048 0.000 1.323 2 K HN 0.501 nan 8.250 nan 0.000 0.477 3 N N 0.021 118.643 118.700 -0.129 0.000 2.494 3 N HA -0.001 4.739 4.740 -0.001 0.000 0.182 3 N C -0.369 175.296 175.510 0.258 0.000 1.076 3 N CA 0.927 53.986 53.050 0.014 0.000 0.908 3 N CB -0.030 38.447 38.487 -0.016 0.000 0.967 3 N HN 0.311 nan 8.380 nan 0.000 0.449 4 W N 1.479 122.780 121.300 0.002 0.000 2.318 4 W HA 0.408 5.067 4.660 -0.002 0.000 0.315 4 W C 1.095 177.615 176.519 0.001 0.000 1.033 4 W CA -1.238 56.108 57.345 0.002 0.000 1.275 4 W CB 0.778 30.237 29.460 -0.001 0.000 1.250 4 W HN -0.227 nan 8.180 nan 0.000 0.421 5 K N 1.141 121.665 120.400 0.207 0.000 2.148 5 K HA -0.006 4.313 4.320 -0.001 0.000 0.204 5 K C 0.436 177.097 176.600 0.101 0.000 1.050 5 K CA 0.851 57.209 56.287 0.118 0.000 0.942 5 K CB -0.014 32.532 32.500 0.076 0.000 0.724 5 K HN 0.210 nan 8.250 nan 0.000 0.446 6 T N 2.265 116.878 114.554 0.099 0.000 2.743 6 T HA 0.144 4.493 4.350 -0.001 0.000 0.292 6 T C 0.085 174.845 174.700 0.100 0.000 0.972 6 T CA -0.476 61.661 62.100 0.061 0.000 0.967 6 T CB 1.370 70.247 68.868 0.015 0.000 0.926 6 T HN 0.156 nan 8.240 nan 0.000 0.459 7 S N 2.434 118.191 115.700 0.095 0.000 2.592 7 S HA 0.475 4.944 4.470 -0.001 0.000 0.271 7 S C 1.700 176.339 174.600 0.065 0.000 1.326 7 S CA -0.414 57.868 58.200 0.137 0.000 1.024 7 S CB 0.998 64.250 63.200 0.086 0.000 0.921 7 S HN 0.740 nan 8.310 nan 0.000 0.527 8 A N 1.061 123.947 122.820 0.109 0.000 1.933 8 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 8 A C 2.119 179.670 177.584 -0.056 0.000 1.175 8 A CA 1.516 53.545 52.037 -0.013 0.000 0.628 8 A CB -0.995 18.021 19.000 0.028 0.000 0.814 8 A HN 0.984 nan 8.150 nan 0.000 0.444 9 E N 0.314 120.502 120.200 -0.020 0.000 2.110 9 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 9 E C 2.279 178.851 176.600 -0.046 0.000 0.988 9 E CA 1.411 57.790 56.400 -0.035 0.000 0.804 9 E CB -0.078 29.613 29.700 -0.015 0.000 0.745 9 E HN 0.780 nan 8.360 nan 0.000 0.458 10 S N 0.506 116.183 115.700 -0.039 0.000 2.402 10 S HA -0.125 4.344 4.470 -0.001 0.000 0.229 10 S C 2.022 176.566 174.600 -0.093 0.000 1.021 10 S CA 0.640 58.813 58.200 -0.046 0.000 0.974 10 S CB -0.257 62.928 63.200 -0.024 0.000 0.800 10 S HN 0.175 nan 8.310 nan 0.000 0.484 11 I N 2.084 122.563 120.570 -0.152 0.000 2.179 11 I HA -0.057 4.112 4.170 -0.001 0.000 0.242 11 I C 2.380 178.351 176.117 -0.244 0.000 1.088 11 I CA 1.186 62.314 61.300 -0.286 0.000 1.357 11 I CB -1.259 36.448 38.000 -0.487 0.000 1.051 11 I HN 0.366 nan 8.210 nan 0.000 0.409 12 L N 0.281 121.401 121.223 -0.172 0.000 2.395 12 L HA -0.090 4.249 4.340 -0.001 0.000 0.218 12 L C 2.063 178.896 176.870 -0.061 0.000 1.130 12 L CA 1.355 56.127 54.840 -0.112 0.000 0.826 12 L CB -0.721 41.294 42.059 -0.073 0.000 0.941 12 L HN 0.362 nan 8.230 nan 0.000 0.451 13 T N -6.660 107.860 114.554 -0.056 0.000 3.069 13 T HA 0.039 4.388 4.350 -0.001 0.000 0.252 13 T C 1.541 176.224 174.700 -0.027 0.000 1.053 13 T CA 0.167 62.251 62.100 -0.026 0.000 0.964 13 T CB 0.075 68.934 68.868 -0.016 0.000 1.005 13 T HN 0.015 nan 8.240 nan 0.000 0.532 14 T N 1.484 116.009 114.554 -0.048 0.000 2.746 14 T HA 0.297 4.646 4.350 -0.001 0.000 0.267 14 T C 1.080 175.769 174.700 -0.019 0.000 1.039 14 T CA 1.312 63.390 62.100 -0.038 0.000 1.142 14 T CB -0.402 68.431 68.868 -0.058 0.000 0.866 14 T HN 0.750 nan 8.240 nan 0.000 0.444 15 G N 0.026 108.816 108.800 -0.017 0.000 2.649 15 G HA2 0.488 4.447 3.960 -0.001 0.000 0.290 15 G HA3 0.488 4.447 3.960 -0.001 0.000 0.290 15 G C -2.420 172.495 174.900 0.025 0.000 1.426 15 G CA -0.842 44.262 45.100 0.008 0.000 0.794 15 G HN -0.181 nan 8.290 nan 0.000 0.483 16 P HA 0.143 nan 4.420 nan 0.000 0.227 16 P C 0.171 177.548 177.300 0.129 0.000 1.161 16 P CA 0.453 63.611 63.100 0.097 0.000 0.788 16 P CB 0.691 32.466 31.700 0.125 0.000 0.822 17 V N 0.388 120.357 119.914 0.092 0.000 2.709 17 V HA 0.283 4.402 4.120 -0.001 0.000 0.308 17 V C -0.326 175.753 176.094 -0.025 0.000 1.062 17 V CA -0.850 61.488 62.300 0.063 0.000 0.901 17 V CB 2.974 34.823 31.823 0.044 0.000 1.003 17 V HN -0.334 nan 8.190 nan 0.000 0.425 18 V N 6.577 126.466 119.914 -0.041 0.000 2.350 18 V HA 0.411 4.530 4.120 -0.001 0.000 0.285 18 V C -2.278 173.762 176.094 -0.090 0.000 1.014 18 V CA -1.805 60.461 62.300 -0.057 0.000 0.831 18 V CB 2.018 33.813 31.823 -0.045 0.000 1.000 18 V HN 0.739 nan 8.190 nan 0.000 0.433 19 P HA 0.154 nan 4.420 nan 0.000 0.276 19 P C -0.451 176.801 177.300 -0.081 0.000 1.230 19 P CA -0.008 62.991 63.100 -0.168 0.000 0.776 19 P CB 1.284 32.882 31.700 -0.169 0.000 0.888 20 V N 5.916 125.784 119.914 -0.078 0.000 2.353 20 V HA 0.189 4.308 4.120 -0.001 0.000 0.264 20 V C 0.735 176.806 176.094 -0.038 0.000 1.049 20 V CA -0.176 62.103 62.300 -0.035 0.000 0.896 20 V CB -0.181 31.637 31.823 -0.007 0.000 1.025 20 V HN 0.396 nan 8.190 nan 0.000 0.475 21 I N 5.470 126.020 120.570 -0.033 0.000 2.336 21 I HA 0.398 4.567 4.170 -0.001 0.000 0.292 21 I C -0.356 175.750 176.117 -0.019 0.000 0.991 21 I CA -0.479 60.805 61.300 -0.027 0.000 1.227 21 I CB 1.816 39.801 38.000 -0.024 0.000 1.366 21 I HN 0.245 nan 8.210 nan 0.000 0.466 22 V N 7.485 127.394 119.914 -0.007 0.000 2.350 22 V HA 0.315 4.434 4.120 -0.001 0.000 0.285 22 V C -0.354 175.748 176.094 0.014 0.000 1.014 22 V CA -0.697 61.603 62.300 -0.000 0.000 0.831 22 V CB 1.888 33.714 31.823 0.005 0.000 1.000 22 V HN 0.468 nan 8.190 nan 0.000 0.433 23 V N 6.326 126.250 119.914 0.016 0.000 2.350 23 V HA 0.442 4.561 4.120 -0.001 0.000 0.285 23 V C 0.763 176.876 176.094 0.031 0.000 1.014 23 V CA -0.200 62.126 62.300 0.042 0.000 0.831 23 V CB 1.538 33.390 31.823 0.049 0.000 1.000 23 V HN 0.868 nan 8.190 nan 0.000 0.433 24 K N 4.070 124.500 120.400 0.049 0.000 2.211 24 K HA 0.225 4.544 4.320 -0.001 0.000 0.201 24 K C 0.198 176.790 176.600 -0.013 0.000 1.052 24 K CA 0.579 56.878 56.287 0.020 0.000 0.973 24 K CB 0.314 32.831 32.500 0.029 0.000 0.766 24 K HN 0.494 nan 8.250 nan 0.000 0.466 25 K N 1.545 121.924 120.400 -0.034 0.000 2.274 25 K HA 0.119 4.438 4.320 -0.001 0.000 0.262 25 K C 0.429 176.927 176.600 -0.169 0.000 0.961 25 K CA -0.268 55.915 56.287 -0.172 0.000 0.833 25 K CB 1.960 34.210 32.500 -0.416 0.000 1.102 25 K HN -0.129 nan 8.250 nan 0.000 0.436 26 L N 3.457 124.609 121.223 -0.119 0.000 2.079 26 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 26 L C 1.306 178.132 176.870 -0.072 0.000 1.081 26 L CA 2.073 56.869 54.840 -0.073 0.000 0.752 26 L CB -0.207 41.816 42.059 -0.059 0.000 0.896 26 L HN 0.629 nan 8.230 nan 0.000 0.433 27 E N -1.475 118.644 120.200 -0.135 0.000 2.333 27 E HA -0.177 4.172 4.350 -0.001 0.000 0.198 27 E C 1.777 178.402 176.600 0.042 0.000 1.007 27 E CA 1.033 57.386 56.400 -0.078 0.000 0.845 27 E CB -0.274 29.362 29.700 -0.105 0.000 0.766 27 E HN 0.577 nan 8.360 nan 0.000 0.507 28 H N -0.440 118.667 119.070 0.062 0.000 2.535 28 H HA 0.279 4.834 4.556 -0.001 0.000 0.273 28 H C 1.870 177.246 175.328 0.080 0.000 0.983 28 H CA 0.727 56.854 56.048 0.133 0.000 1.238 28 H CB -0.202 29.646 29.762 0.143 0.000 1.412 28 H HN 0.235 nan 8.280 nan 0.000 0.562 29 A N 0.585 123.482 122.820 0.129 0.000 1.858 29 A HA -0.112 4.208 4.320 -0.001 0.000 0.216 29 A C 2.673 180.265 177.584 0.013 0.000 1.190 29 A CA 1.711 53.785 52.037 0.061 0.000 0.617 29 A CB -0.816 18.193 19.000 0.015 0.000 0.827 29 A HN 0.206 nan 8.150 nan 0.000 0.443 30 V N 1.053 120.956 119.914 -0.020 0.000 2.307 30 V HA -0.127 3.993 4.120 -0.001 0.000 0.245 30 V C -0.249 175.772 176.094 -0.121 0.000 1.045 30 V CA 2.293 64.557 62.300 -0.059 0.000 1.024 30 V CB -1.499 30.289 31.823 -0.058 0.000 0.651 30 V HN 0.443 nan 8.190 nan 0.000 0.449 31 P HA -0.213 nan 4.420 nan 0.000 0.218 31 P C 1.887 178.936 177.300 -0.417 0.000 1.149 31 P CA 1.695 64.496 63.100 -0.498 0.000 0.817 31 P CB -0.168 30.932 31.700 -1.000 0.000 0.785 32 M N -0.262 119.266 119.600 -0.120 0.000 2.099 32 M HA -0.108 4.371 4.480 -0.001 0.000 0.262 32 M C 2.027 178.335 176.300 0.014 0.000 1.067 32 M CA 2.196 57.554 55.300 0.098 0.000 1.124 32 M CB -0.548 32.148 32.600 0.159 0.000 1.353 32 M HN -0.099 nan 8.290 nan 0.000 0.410 33 A N 0.772 123.580 122.820 -0.019 0.000 1.902 33 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 33 A C 2.058 179.622 177.584 -0.034 0.000 1.181 33 A CA 1.872 53.895 52.037 -0.023 0.000 0.623 33 A CB -0.594 18.390 19.000 -0.027 0.000 0.818 33 A HN 0.603 nan 8.150 nan 0.000 0.443 34 K N -0.284 120.079 120.400 -0.062 0.000 2.097 34 K HA -0.067 4.253 4.320 -0.001 0.000 0.206 34 K C 2.255 178.830 176.600 -0.042 0.000 1.049 34 K CA 1.083 57.334 56.287 -0.060 0.000 0.933 34 K CB -0.294 32.151 32.500 -0.092 0.000 0.717 34 K HN 0.456 nan 8.250 nan 0.000 0.442 35 A N 1.340 124.139 122.820 -0.035 0.000 1.898 35 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 35 A C 2.110 179.701 177.584 0.010 0.000 1.181 35 A CA 1.078 53.123 52.037 0.013 0.000 0.620 35 A CB -0.542 18.515 19.000 0.095 0.000 0.819 35 A HN 0.130 nan 8.150 nan 0.000 0.442 36 L N -0.561 120.663 121.223 0.000 0.000 2.017 36 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 36 L C 2.528 179.390 176.870 -0.014 0.000 1.073 36 L CA 1.158 55.989 54.840 -0.016 0.000 0.745 36 L CB -0.618 41.424 42.059 -0.027 0.000 0.894 36 L HN 0.235 nan 8.230 nan 0.000 0.432 37 V N 0.140 120.046 119.914 -0.012 0.000 2.343 37 V HA -0.299 3.820 4.120 -0.001 0.000 0.247 37 V C 2.713 178.804 176.094 -0.006 0.000 1.051 37 V CA 1.796 64.090 62.300 -0.009 0.000 1.036 37 V CB -0.861 30.955 31.823 -0.012 0.000 0.654 37 V HN 0.500 nan 8.190 nan 0.000 0.451 38 A N 0.210 123.026 122.820 -0.005 0.000 2.070 38 A HA -0.037 4.282 4.320 -0.001 0.000 0.220 38 A C 2.170 179.758 177.584 0.006 0.000 1.159 38 A CA 1.652 53.689 52.037 0.000 0.000 0.656 38 A CB -0.699 18.302 19.000 0.001 0.000 0.800 38 A HN 0.574 nan 8.150 nan 0.000 0.453 39 G N -2.289 106.514 108.800 0.005 0.000 3.042 39 G HA2 0.389 4.348 3.960 -0.001 0.000 0.212 39 G HA3 0.389 4.348 3.960 -0.001 0.000 0.212 39 G C 1.031 175.937 174.900 0.010 0.000 1.166 39 G CA 0.444 45.550 45.100 0.010 0.000 0.767 39 G HN 1.578 nan 8.290 nan 0.000 0.546 40 G N -1.222 107.582 108.800 0.006 0.000 2.141 40 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.231 40 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.231 40 G C -0.025 174.877 174.900 0.003 0.000 0.984 40 G CA 0.071 45.176 45.100 0.009 0.000 0.660 40 G HN 0.719 nan 8.290 nan 0.000 0.525 41 V N 0.773 120.682 119.914 -0.008 0.000 2.357 41 V HA 0.665 4.784 4.120 -0.001 0.000 0.284 41 V C 0.897 176.982 176.094 -0.015 0.000 1.018 41 V CA 0.124 62.413 62.300 -0.019 0.000 0.841 41 V CB 1.369 33.164 31.823 -0.046 0.000 0.991 41 V HN 0.605 nan 8.190 nan 0.000 0.437 42 R N 3.148 123.642 120.500 -0.010 0.000 2.538 42 R HA 0.388 4.727 4.340 -0.001 0.000 0.372 42 R C -0.954 175.356 176.300 0.016 0.000 0.950 42 R CA -0.283 55.818 56.100 0.001 0.000 1.168 42 R CB 0.602 30.903 30.300 0.001 0.000 1.542 42 R HN 0.386 nan 8.270 nan 0.000 0.536 43 V N 2.844 122.762 119.914 0.007 0.000 2.350 43 V HA 0.397 4.516 4.120 -0.001 0.000 0.276 43 V C -0.425 175.726 176.094 0.095 0.000 1.028 43 V CA -0.515 61.807 62.300 0.037 0.000 0.860 43 V CB 1.514 33.278 31.823 -0.099 0.000 0.990 43 V HN 0.230 nan 8.190 nan 0.000 0.453 44 L N 4.783 126.126 121.223 0.201 0.000 2.316 44 L HA 0.515 4.854 4.340 -0.001 0.000 0.280 44 L C -0.044 176.932 176.870 0.177 0.000 1.006 44 L CA -0.505 54.408 54.840 0.122 0.000 0.836 44 L CB 1.518 43.604 42.059 0.045 0.000 1.221 44 L HN 0.537 nan 8.230 nan 0.000 0.418 45 N N 3.537 122.324 118.700 0.146 0.000 2.521 45 N HA 0.178 4.917 4.740 -0.001 0.000 0.236 45 N C -0.920 174.582 175.510 -0.015 0.000 1.067 45 N CA -0.281 52.834 53.050 0.108 0.000 0.939 45 N CB 1.085 39.657 38.487 0.141 0.000 1.201 45 N HN 0.269 nan 8.380 nan 0.000 0.511 46 V N 3.594 123.460 119.914 -0.081 0.000 2.389 46 V HA 0.195 4.314 4.120 -0.001 0.000 0.264 46 V C 0.852 176.895 176.094 -0.085 0.000 1.049 46 V CA -0.658 61.596 62.300 -0.077 0.000 0.932 46 V CB 0.268 32.038 31.823 -0.088 0.000 1.011 46 V HN 0.751 nan 8.190 nan 0.000 0.475 47 T N 3.603 118.119 114.554 -0.062 0.000 2.907 47 T HA 0.432 4.781 4.350 -0.001 0.000 0.298 47 T C 0.154 174.815 174.700 -0.064 0.000 1.017 47 T CA -0.640 61.420 62.100 -0.068 0.000 1.118 47 T CB 0.711 69.544 68.868 -0.058 0.000 0.948 47 T HN 0.382 nan 8.240 nan 0.000 0.531 48 L N 3.091 124.272 121.223 -0.070 0.000 2.533 48 L HA 0.285 4.624 4.340 -0.001 0.000 0.239 48 L C 1.581 178.424 176.870 -0.046 0.000 1.376 48 L CA -0.125 54.679 54.840 -0.060 0.000 1.240 48 L CB -0.568 41.451 42.059 -0.066 0.000 1.487 48 L HN 0.725 nan 8.230 nan 0.000 0.419 49 R N -0.426 120.052 120.500 -0.037 0.000 2.476 49 R HA 0.139 4.478 4.340 -0.001 0.000 0.276 49 R C 0.267 176.557 176.300 -0.018 0.000 0.941 49 R CA 0.077 56.162 56.100 -0.025 0.000 1.088 49 R CB 0.995 31.282 30.300 -0.020 0.000 1.216 49 R HN 0.424 nan 8.270 nan 0.000 0.533 50 T N -3.236 111.305 114.554 -0.022 0.000 2.896 50 T HA 0.243 4.592 4.350 -0.001 0.000 0.297 50 T C 0.768 175.454 174.700 -0.023 0.000 1.108 50 T CA -0.942 61.147 62.100 -0.017 0.000 1.004 50 T CB 2.399 71.259 68.868 -0.013 0.000 1.159 50 T HN -0.181 nan 8.240 nan 0.000 0.499 51 E N 0.244 120.431 120.200 -0.021 0.000 2.118 51 E HA -0.146 4.203 4.350 -0.001 0.000 0.195 51 E C 2.073 178.656 176.600 -0.028 0.000 0.992 51 E CA 1.760 58.146 56.400 -0.024 0.000 0.804 51 E CB -0.413 29.274 29.700 -0.022 0.000 0.741 51 E HN 0.859 nan 8.360 nan 0.000 0.458 52 C N -0.542 118.740 119.300 -0.029 0.000 2.626 52 C HA 0.561 5.020 4.460 -0.001 0.000 0.266 52 C C 2.563 177.531 174.990 -0.036 0.000 1.317 52 C CA -0.173 58.825 59.018 -0.033 0.000 1.716 52 C CB -0.549 27.170 27.740 -0.035 0.000 1.819 52 C HN 0.276 nan 8.230 nan 0.000 0.578 53 A N 1.832 124.630 122.820 -0.037 0.000 1.883 53 A HA -0.048 4.271 4.320 -0.001 0.000 0.217 53 A C 2.359 179.909 177.584 -0.057 0.000 1.186 53 A CA 2.479 54.489 52.037 -0.045 0.000 0.624 53 A CB -0.877 18.093 19.000 -0.049 0.000 0.822 53 A HN 0.521 nan 8.150 nan 0.000 0.444 54 V N 0.572 120.452 119.914 -0.056 0.000 2.358 54 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 54 V C 2.092 178.151 176.094 -0.057 0.000 1.047 54 V CA 2.152 64.414 62.300 -0.063 0.000 1.035 54 V CB -0.848 30.940 31.823 -0.058 0.000 0.658 54 V HN 0.485 nan 8.190 nan 0.000 0.452 55 D N 0.610 120.981 120.400 -0.048 0.000 2.144 55 D HA -0.127 4.512 4.640 -0.001 0.000 0.199 55 D C 2.228 178.502 176.300 -0.044 0.000 0.984 55 D CA 1.607 55.581 54.000 -0.044 0.000 0.834 55 D CB -0.283 40.494 40.800 -0.038 0.000 0.955 55 D HN 0.448 nan 8.370 nan 0.000 0.465 56 A N 0.786 123.579 122.820 -0.044 0.000 1.877 56 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 56 A C 2.384 179.937 177.584 -0.052 0.000 1.186 56 A CA 0.929 52.942 52.037 -0.040 0.000 0.620 56 A CB -0.751 18.230 19.000 -0.032 0.000 0.822 56 A HN 0.186 nan 8.150 nan 0.000 0.443 57 I N -1.015 119.514 120.570 -0.069 0.000 2.163 57 I HA -0.292 3.877 4.170 -0.001 0.000 0.243 57 I C 2.741 178.812 176.117 -0.077 0.000 1.085 57 I CA 1.829 63.075 61.300 -0.090 0.000 1.347 57 I CB -0.326 37.602 38.000 -0.119 0.000 1.044 57 I HN 0.361 nan 8.210 nan 0.000 0.408 58 R N 0.910 121.370 120.500 -0.066 0.000 2.091 58 R HA -0.203 4.136 4.340 -0.001 0.000 0.238 58 R C 2.358 178.629 176.300 -0.048 0.000 1.136 58 R CA 1.734 57.800 56.100 -0.056 0.000 0.959 58 R CB -0.253 30.018 30.300 -0.049 0.000 0.856 58 R HN 0.393 nan 8.270 nan 0.000 0.437 59 A N 0.751 123.544 122.820 -0.044 0.000 1.898 59 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 59 A C 2.130 179.690 177.584 -0.039 0.000 1.181 59 A CA 1.226 53.239 52.037 -0.039 0.000 0.620 59 A CB -0.415 18.564 19.000 -0.036 0.000 0.819 59 A HN 0.332 nan 8.150 nan 0.000 0.442 60 I N -0.085 120.459 120.570 -0.042 0.000 2.286 60 I HA -0.269 3.900 4.170 -0.001 0.000 0.248 60 I C 2.921 179.014 176.117 -0.040 0.000 1.115 60 I CA 0.989 62.265 61.300 -0.041 0.000 1.392 60 I CB -0.278 37.696 38.000 -0.042 0.000 1.065 60 I HN 0.346 nan 8.210 nan 0.000 0.418 61 A N 0.601 123.393 122.820 -0.048 0.000 1.940 61 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 61 A C 2.321 179.884 177.584 -0.034 0.000 1.176 61 A CA 1.701 53.711 52.037 -0.045 0.000 0.631 61 A CB -0.356 18.611 19.000 -0.056 0.000 0.814 61 A HN 0.355 nan 8.150 nan 0.000 0.446 62 K N -0.996 119.383 120.400 -0.034 0.000 2.166 62 K HA 0.008 4.327 4.320 -0.001 0.000 0.201 62 K C 1.525 178.109 176.600 -0.027 0.000 1.052 62 K CA 1.237 57.507 56.287 -0.029 0.000 0.969 62 K CB 0.048 32.530 32.500 -0.029 0.000 0.761 62 K HN 0.568 nan 8.250 nan 0.000 0.459 63 E N 0.137 120.320 120.200 -0.030 0.000 2.460 63 E HA 0.036 4.385 4.350 -0.001 0.000 0.200 63 E C -0.417 176.165 176.600 -0.030 0.000 1.011 63 E CA 0.158 56.540 56.400 -0.030 0.000 0.912 63 E CB 1.103 30.783 29.700 -0.034 0.000 0.953 63 E HN -0.090 nan 8.360 nan 0.000 0.494 64 V N 2.927 122.824 119.914 -0.028 0.000 2.384 64 V HA 0.115 4.234 4.120 -0.001 0.000 0.257 64 V C -1.956 174.128 176.094 -0.018 0.000 0.969 64 V CA -0.878 61.407 62.300 -0.025 0.000 0.910 64 V CB 1.020 32.826 31.823 -0.029 0.000 1.150 64 V HN 0.040 nan 8.190 nan 0.000 0.481 65 P HA -0.084 nan 4.420 nan 0.000 0.230 65 P C 0.757 178.054 177.300 -0.006 0.000 1.158 65 P CA 0.877 63.970 63.100 -0.010 0.000 0.769 65 P CB 0.498 32.192 31.700 -0.010 0.000 0.807 66 E N -0.241 119.955 120.200 -0.007 0.000 2.502 66 E HA 0.219 4.568 4.350 -0.001 0.000 0.194 66 E C 0.922 177.522 176.600 -0.000 0.000 1.062 66 E CA 0.050 56.448 56.400 -0.004 0.000 0.867 66 E CB -0.212 29.484 29.700 -0.007 0.000 0.888 66 E HN 0.228 nan 8.360 nan 0.000 0.510 67 A N 0.912 123.733 122.820 0.002 0.000 2.337 67 A HA 0.638 4.957 4.320 -0.001 0.000 0.331 67 A C -0.546 177.055 177.584 0.028 0.000 1.137 67 A CA -0.727 51.318 52.037 0.013 0.000 0.807 67 A CB 0.761 19.765 19.000 0.007 0.000 1.250 67 A HN 0.153 nan 8.150 nan 0.000 0.468 68 I N 2.074 122.680 120.570 0.060 0.000 2.307 68 I HA 0.299 4.468 4.170 -0.001 0.000 0.289 68 I C -0.314 175.911 176.117 0.181 0.000 1.021 68 I CA -0.540 60.827 61.300 0.111 0.000 1.224 68 I CB 1.294 39.373 38.000 0.130 0.000 1.376 68 I HN 0.351 nan 8.210 nan 0.000 0.470 69 V N 6.477 126.427 119.914 0.060 0.000 2.481 69 V HA 0.872 4.992 4.120 -0.001 0.000 0.286 69 V C 0.327 176.208 176.094 -0.355 0.000 1.042 69 V CA 0.143 62.409 62.300 -0.057 0.000 0.928 69 V CB 1.526 33.295 31.823 -0.090 0.000 0.986 69 V HN 0.865 nan 8.190 nan 0.000 0.462 70 G N 3.890 112.208 108.800 -0.804 0.000 2.949 70 G HA2 0.826 4.785 3.960 -0.001 0.000 0.285 70 G HA3 0.826 4.785 3.960 -0.001 0.000 0.285 70 G C -1.221 173.183 174.900 -0.826 0.000 1.395 70 G CA -0.286 43.873 45.100 -1.568 0.000 0.901 70 G HN 1.238 nan 8.290 nan 0.000 0.519 71 A N -1.236 121.179 122.820 -0.675 0.000 2.337 71 A HA 0.934 5.253 4.320 -0.001 0.000 0.329 71 A C 0.259 177.715 177.584 -0.212 0.000 1.146 71 A CA 0.064 51.904 52.037 -0.327 0.000 0.800 71 A CB 1.561 20.414 19.000 -0.245 0.000 1.220 71 A HN 1.670 nan 8.150 nan 0.000 0.472 72 G N -0.906 107.815 108.800 -0.132 0.000 2.685 72 G HA2 0.553 4.512 3.960 -0.001 0.000 0.298 72 G HA3 0.553 4.512 3.960 -0.001 0.000 0.298 72 G C -0.026 174.811 174.900 -0.105 0.000 1.277 72 G CA 0.069 45.114 45.100 -0.093 0.000 0.986 72 G HN 1.526 nan 8.290 nan 0.000 0.487 73 T N -1.535 112.945 114.554 -0.123 0.000 4.096 73 T HA -0.214 4.135 4.350 -0.001 0.000 0.343 73 T C 0.325 174.972 174.700 -0.089 0.000 0.756 73 T CA 0.660 62.689 62.100 -0.119 0.000 1.914 73 T CB -1.826 66.981 68.868 -0.101 0.000 1.873 73 T HN 0.721 nan 8.240 nan 0.000 0.850 74 V N 1.762 121.624 119.914 -0.087 0.000 2.427 74 V HA 0.231 4.350 4.120 -0.001 0.000 0.268 74 V C 1.481 177.541 176.094 -0.057 0.000 1.046 74 V CA -0.041 62.215 62.300 -0.073 0.000 0.970 74 V CB 1.063 32.839 31.823 -0.079 0.000 1.001 74 V HN 0.537 nan 8.190 nan 0.000 0.476 75 L N 4.362 125.557 121.223 -0.046 0.000 2.556 75 L HA 0.310 4.649 4.340 -0.001 0.000 0.226 75 L C 0.474 177.329 176.870 -0.026 0.000 1.089 75 L CA 0.154 54.974 54.840 -0.033 0.000 0.864 75 L CB -0.022 42.021 42.059 -0.027 0.000 1.067 75 L HN 0.901 nan 8.230 nan 0.000 0.477 76 N N -3.479 115.204 118.700 -0.028 0.000 3.185 76 N HA 0.227 4.966 4.740 -0.001 0.000 0.238 76 N C -2.682 172.814 175.510 -0.022 0.000 1.451 76 N CA -1.388 51.649 53.050 -0.021 0.000 0.888 76 N CB 0.669 39.147 38.487 -0.016 0.000 1.413 76 N HN -0.408 nan 8.380 nan 0.000 0.511 77 P HA -0.175 nan 4.420 nan 0.000 0.220 77 P C 1.149 178.440 177.300 -0.015 0.000 1.148 77 P CA 1.276 64.369 63.100 -0.011 0.000 0.803 77 P CB 0.323 32.022 31.700 -0.001 0.000 0.782 78 Q N 0.169 119.960 119.800 -0.016 0.000 2.030 78 Q HA -0.250 4.089 4.340 -0.001 0.000 0.204 78 Q C 2.211 178.194 176.000 -0.027 0.000 0.986 78 Q CA 1.732 57.524 55.803 -0.018 0.000 0.843 78 Q CB -0.404 28.325 28.738 -0.016 0.000 0.904 78 Q HN 0.273 nan 8.270 nan 0.000 0.420 79 Q N -0.001 119.780 119.800 -0.032 0.000 2.084 79 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 79 Q C 2.234 178.201 176.000 -0.054 0.000 0.978 79 Q CA 1.256 57.032 55.803 -0.044 0.000 0.844 79 Q CB -0.155 28.555 28.738 -0.047 0.000 0.898 79 Q HN 0.349 nan 8.270 nan 0.000 0.426 80 L N 0.746 121.940 121.223 -0.049 0.000 2.042 80 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 80 L C 2.157 178.995 176.870 -0.054 0.000 1.076 80 L CA 2.161 56.967 54.840 -0.057 0.000 0.749 80 L CB -0.711 41.323 42.059 -0.041 0.000 0.893 80 L HN 0.132 nan 8.230 nan 0.000 0.432 81 A N -1.074 121.723 122.820 -0.037 0.000 1.898 81 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 81 A C 2.157 179.717 177.584 -0.041 0.000 1.181 81 A CA 1.585 53.603 52.037 -0.031 0.000 0.620 81 A CB -0.589 18.399 19.000 -0.019 0.000 0.819 81 A HN 0.598 nan 8.150 nan 0.000 0.442 82 E N -0.194 119.979 120.200 -0.044 0.000 2.058 82 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 82 E C 2.139 178.701 176.600 -0.064 0.000 0.997 82 E CA 1.897 58.268 56.400 -0.049 0.000 0.801 82 E CB -0.413 29.258 29.700 -0.048 0.000 0.746 82 E HN 0.650 nan 8.360 nan 0.000 0.450 83 V N -0.991 118.874 119.914 -0.081 0.000 2.548 83 V HA -0.152 3.967 4.120 -0.001 0.000 0.249 83 V C 2.115 178.143 176.094 -0.110 0.000 1.055 83 V CA 1.880 64.115 62.300 -0.108 0.000 1.065 83 V CB -0.871 30.868 31.823 -0.141 0.000 0.681 83 V HN 0.100 nan 8.190 nan 0.000 0.462 84 T N 0.418 114.916 114.554 -0.094 0.000 2.684 84 T HA -0.215 4.135 4.350 -0.001 0.000 0.267 84 T C 1.913 176.575 174.700 -0.065 0.000 1.036 84 T CA 2.045 64.096 62.100 -0.082 0.000 1.148 84 T CB -0.449 68.382 68.868 -0.062 0.000 0.863 84 T HN 0.656 nan 8.240 nan 0.000 0.436 85 E N 1.372 121.540 120.200 -0.053 0.000 2.118 85 E HA -0.108 4.241 4.350 -0.001 0.000 0.195 85 E C 2.239 178.810 176.600 -0.049 0.000 0.992 85 E CA 1.278 57.651 56.400 -0.043 0.000 0.804 85 E CB -0.256 29.422 29.700 -0.036 0.000 0.741 85 E HN 0.491 nan 8.360 nan 0.000 0.458 86 A N -0.441 122.343 122.820 -0.061 0.000 2.167 86 A HA 0.184 4.503 4.320 -0.001 0.000 0.214 86 A C 1.689 179.231 177.584 -0.071 0.000 1.151 86 A CA 1.361 53.360 52.037 -0.064 0.000 0.735 86 A CB -0.123 18.834 19.000 -0.072 0.000 0.802 86 A HN 0.428 nan 8.150 nan 0.000 0.467 87 G N -2.445 106.308 108.800 -0.079 0.000 2.175 87 G HA2 0.204 4.163 3.960 -0.001 0.000 0.182 87 G HA3 0.204 4.163 3.960 -0.001 0.000 0.182 87 G C 0.342 175.174 174.900 -0.113 0.000 1.003 87 G CA 0.031 45.083 45.100 -0.080 0.000 0.666 87 G HN 1.461 nan 8.290 nan 0.000 0.506 88 A N -0.002 122.725 122.820 -0.154 0.000 2.540 88 A HA 0.546 4.866 4.320 -0.001 0.000 0.239 88 A C 1.178 178.639 177.584 -0.206 0.000 1.061 88 A CA 1.283 53.176 52.037 -0.241 0.000 0.758 88 A CB 0.223 19.043 19.000 -0.299 0.000 0.991 88 A HN 0.561 nan 8.150 nan 0.000 0.502 89 Q N 0.376 120.048 119.800 -0.213 0.000 2.408 89 Q HA 0.313 4.652 4.340 -0.001 0.000 0.205 89 Q C -0.617 175.391 176.000 0.014 0.000 0.919 89 Q CA 0.539 56.309 55.803 -0.056 0.000 0.932 89 Q CB 0.217 28.990 28.738 0.058 0.000 1.058 89 Q HN 0.831 nan 8.270 nan 0.000 0.517 90 F N -2.873 116.976 119.950 -0.170 0.000 2.773 90 F HA 0.792 5.318 4.527 -0.001 0.000 0.314 90 F C -1.942 173.742 175.800 -0.193 0.000 1.160 90 F CA -1.815 56.050 58.000 -0.225 0.000 0.920 90 F CB 0.670 39.551 39.000 -0.198 0.000 1.323 90 F HN -0.287 nan 8.300 nan 0.000 0.457 91 A N 1.842 124.644 122.820 -0.031 0.000 2.393 91 A HA 0.860 5.179 4.320 -0.001 0.000 0.306 91 A C -1.539 176.073 177.584 0.046 0.000 1.050 91 A CA -0.760 51.223 52.037 -0.091 0.000 0.724 91 A CB 1.275 20.195 19.000 -0.134 0.000 1.248 91 A HN 0.795 nan 8.150 nan 0.000 0.424 92 I N 1.924 122.515 120.570 0.034 0.000 2.474 92 I HA 0.491 4.660 4.170 -0.001 0.000 0.294 92 I C 0.303 176.395 176.117 -0.042 0.000 1.005 92 I CA -0.385 60.932 61.300 0.030 0.000 1.113 92 I CB 2.426 40.469 38.000 0.071 0.000 1.289 92 I HN 0.762 nan 8.210 nan 0.000 0.436 93 S N 5.093 120.768 115.700 -0.043 0.000 2.566 93 S HA 0.578 5.047 4.470 -0.001 0.000 0.298 93 S C -2.374 172.164 174.600 -0.102 0.000 1.083 93 S CA -1.407 56.753 58.200 -0.067 0.000 0.978 93 S CB 2.164 65.346 63.200 -0.031 0.000 1.073 93 S HN 0.340 nan 8.310 nan 0.000 0.491 94 P HA 0.243 nan 4.420 nan 0.000 0.227 94 P C 0.663 177.973 177.300 0.016 0.000 1.161 94 P CA 0.836 63.782 63.100 -0.258 0.000 0.788 94 P CB -0.086 31.409 31.700 -0.342 0.000 0.822 95 G N -0.869 107.954 108.800 0.038 0.000 2.870 95 G HA2 0.604 4.563 3.960 -0.001 0.000 0.299 95 G HA3 0.604 4.563 3.960 -0.001 0.000 0.299 95 G C -1.921 173.016 174.900 0.061 0.000 1.324 95 G CA -0.581 44.569 45.100 0.083 0.000 0.808 95 G HN 0.096 nan 8.290 nan 0.000 0.535 96 L N -1.519 119.741 121.223 0.061 0.000 2.350 96 L HA 0.980 5.319 4.340 -0.001 0.000 0.260 96 L C 0.090 176.966 176.870 0.010 0.000 1.015 96 L CA -0.961 53.901 54.840 0.036 0.000 0.821 96 L CB 1.530 43.629 42.059 0.065 0.000 1.370 96 L HN 0.908 nan 8.230 nan 0.000 0.416 97 T N -3.772 110.767 114.554 -0.025 0.000 2.864 97 T HA 0.493 4.842 4.350 -0.001 0.000 0.299 97 T C 0.381 175.020 174.700 -0.100 0.000 1.166 97 T CA -0.554 61.526 62.100 -0.034 0.000 1.007 97 T CB 1.775 70.632 68.868 -0.019 0.000 1.219 97 T HN 0.714 nan 8.240 nan 0.000 0.506 98 E N 0.441 120.596 120.200 -0.075 0.000 2.072 98 E HA -0.029 4.320 4.350 -0.001 0.000 0.191 98 E C -0.953 175.577 176.600 -0.116 0.000 0.985 98 E CA 1.108 57.428 56.400 -0.134 0.000 0.801 98 E CB -1.051 28.683 29.700 0.056 0.000 0.750 98 E HN 0.523 nan 8.360 nan 0.000 0.452 99 P HA -0.148 nan 4.420 nan 0.000 0.217 99 P C 1.482 178.758 177.300 -0.039 0.000 1.150 99 P CA 0.786 63.875 63.100 -0.018 0.000 0.832 99 P CB 0.073 31.772 31.700 -0.002 0.000 0.787 100 L N -1.105 120.082 121.223 -0.060 0.000 2.072 100 L HA -0.079 4.261 4.340 -0.001 0.000 0.205 100 L C 2.115 178.940 176.870 -0.077 0.000 1.079 100 L CA 1.692 56.501 54.840 -0.052 0.000 0.752 100 L CB -1.284 40.750 42.059 -0.042 0.000 0.906 100 L HN -0.132 nan 8.230 nan 0.000 0.436 101 L N -0.421 120.683 121.223 -0.198 0.000 2.046 101 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 101 L C 2.650 179.404 176.870 -0.192 0.000 1.077 101 L CA 1.713 56.365 54.840 -0.312 0.000 0.747 101 L CB -0.612 40.933 42.059 -0.857 0.000 0.896 101 L HN 0.323 nan 8.230 nan 0.000 0.432 102 K N 0.368 120.677 120.400 -0.152 0.000 2.026 102 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 102 K C 2.155 178.815 176.600 0.099 0.000 1.048 102 K CA 1.411 57.765 56.287 0.110 0.000 0.929 102 K CB -0.119 32.476 32.500 0.159 0.000 0.713 102 K HN 0.245 nan 8.250 nan 0.000 0.439 103 A N 1.068 123.922 122.820 0.057 0.000 1.902 103 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 103 A C 2.330 179.981 177.584 0.111 0.000 1.181 103 A CA 1.893 53.970 52.037 0.068 0.000 0.623 103 A CB -0.822 18.198 19.000 0.035 0.000 0.818 103 A HN 0.512 nan 8.150 nan 0.000 0.443 104 A N -0.177 122.717 122.820 0.124 0.000 1.858 104 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 104 A C 2.460 180.335 177.584 0.486 0.000 1.190 104 A CA 2.663 54.838 52.037 0.230 0.000 0.617 104 A CB -1.498 17.623 19.000 0.202 0.000 0.827 104 A HN 0.803 nan 8.150 nan 0.000 0.443 105 T N -2.077 112.697 114.554 0.367 0.000 2.962 105 T HA -0.068 4.281 4.350 -0.001 0.000 0.270 105 T C 1.423 176.188 174.700 0.109 0.000 1.088 105 T CA 1.494 63.710 62.100 0.193 0.000 1.127 105 T CB -0.326 68.571 68.868 0.048 0.000 0.883 105 T HN 0.625 nan 8.240 nan 0.000 0.493 106 E N 1.040 121.332 120.200 0.153 0.000 2.358 106 E HA 0.203 4.552 4.350 -0.001 0.000 0.195 106 E C 1.440 178.130 176.600 0.149 0.000 1.010 106 E CA 0.189 56.655 56.400 0.110 0.000 0.856 106 E CB -0.016 29.738 29.700 0.089 0.000 0.795 106 E HN 0.689 nan 8.360 nan 0.000 0.504 107 G N 0.267 109.208 108.800 0.235 0.000 2.531 107 G HA2 0.121 4.080 3.960 -0.001 0.000 0.281 107 G HA3 0.121 4.080 3.960 -0.001 0.000 0.281 107 G C 0.800 175.879 174.900 0.298 0.000 1.382 107 G CA 0.164 45.387 45.100 0.205 0.000 1.045 107 G HN 0.132 nan 8.290 nan 0.000 0.533 108 T N -2.402 112.244 114.554 0.154 0.000 3.040 108 T HA 0.298 4.647 4.350 -0.001 0.000 0.250 108 T C 0.852 175.543 174.700 -0.015 0.000 1.058 108 T CA 0.237 62.419 62.100 0.137 0.000 0.988 108 T CB -0.551 68.354 68.868 0.061 0.000 0.993 108 T HN 0.615 nan 8.240 nan 0.000 0.519 109 I N -1.291 119.125 120.570 -0.256 0.000 2.689 109 I HA 0.682 4.851 4.170 -0.001 0.000 0.299 109 I C -3.087 172.310 176.117 -1.200 0.000 1.059 109 I CA -3.384 57.612 61.300 -0.507 0.000 1.055 109 I CB 2.272 40.101 38.000 -0.285 0.000 1.243 109 I HN -0.324 nan 8.210 nan 0.000 0.425 110 P HA 0.159 nan 4.420 nan 0.000 0.271 110 P C -1.009 175.740 177.300 -0.918 0.000 1.216 110 P CA -0.177 61.834 63.100 -1.814 0.000 0.776 110 P CB 1.494 32.721 31.700 -0.788 0.000 0.881 111 L N 4.324 125.076 121.223 -0.785 0.000 2.296 111 L HA 0.465 4.804 4.340 -0.001 0.000 0.286 111 L C -0.704 176.094 176.870 -0.120 0.000 1.023 111 L CA -0.519 54.177 54.840 -0.240 0.000 0.812 111 L CB 0.809 42.833 42.059 -0.058 0.000 1.223 111 L HN 0.152 nan 8.230 nan 0.000 0.421 112 I N 8.059 128.583 120.570 -0.077 0.000 2.388 112 I HA 0.413 4.582 4.170 -0.001 0.000 0.281 112 I C -2.177 173.940 176.117 -0.000 0.000 1.046 112 I CA -1.453 59.804 61.300 -0.071 0.000 1.187 112 I CB 1.005 38.962 38.000 -0.071 0.000 1.351 112 I HN 0.504 nan 8.210 nan 0.000 0.472 113 P HA 0.290 nan 4.420 nan 0.000 0.290 113 P C 0.117 177.559 177.300 0.238 0.000 1.275 113 P CA -0.386 62.784 63.100 0.117 0.000 0.841 113 P CB 1.385 33.171 31.700 0.143 0.000 1.042 114 G N 2.098 111.005 108.800 0.178 0.000 2.483 114 G HA2 0.492 4.451 3.960 -0.001 0.000 0.248 114 G HA3 0.492 4.451 3.960 -0.001 0.000 0.248 114 G C -0.218 174.835 174.900 0.255 0.000 1.248 114 G CA -0.317 44.928 45.100 0.241 0.000 0.838 114 G HN 0.585 nan 8.290 nan 0.000 0.566 115 I N -1.833 118.903 120.570 0.277 0.000 2.969 115 I HA 0.703 4.872 4.170 -0.001 0.000 0.307 115 I C 0.295 176.479 176.117 0.111 0.000 1.149 115 I CA -0.832 60.571 61.300 0.172 0.000 1.008 115 I CB 2.188 40.242 38.000 0.090 0.000 1.232 115 I HN 0.218 nan 8.210 nan 0.000 0.435 116 S N 0.166 115.892 115.700 0.044 0.000 2.593 116 S HA 0.237 4.706 4.470 -0.001 0.000 0.235 116 S C 0.541 175.185 174.600 0.073 0.000 1.059 116 S CA 0.547 58.725 58.200 -0.038 0.000 0.953 116 S CB 0.213 63.360 63.200 -0.089 0.000 0.897 116 S HN 0.971 nan 8.310 nan 0.000 0.507 117 T N -0.972 113.621 114.554 0.066 0.000 2.901 117 T HA 0.510 4.859 4.350 -0.001 0.000 0.293 117 T C 1.262 175.978 174.700 0.026 0.000 1.084 117 T CA -0.223 61.913 62.100 0.060 0.000 1.008 117 T CB 1.433 70.325 68.868 0.040 0.000 1.170 117 T HN -0.008 nan 8.240 nan 0.000 0.509 118 V N -0.231 119.709 119.914 0.043 0.000 2.515 118 V HA -0.050 4.069 4.120 -0.001 0.000 0.250 118 V C 2.374 178.458 176.094 -0.017 0.000 1.058 118 V CA 1.896 64.203 62.300 0.012 0.000 1.064 118 V CB -1.660 30.272 31.823 0.181 0.000 0.675 118 V HN 0.852 nan 8.190 nan 0.000 0.461 119 S N 0.476 116.192 115.700 0.026 0.000 2.368 119 S HA -0.194 4.275 4.470 -0.001 0.000 0.225 119 S C 1.903 176.502 174.600 -0.001 0.000 1.030 119 S CA 2.006 60.223 58.200 0.028 0.000 0.999 119 S CB -0.368 62.856 63.200 0.041 0.000 0.844 119 S HN 0.796 nan 8.310 nan 0.000 0.459 120 E N 0.686 120.877 120.200 -0.016 0.000 2.072 120 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 120 E C 2.087 178.622 176.600 -0.110 0.000 0.985 120 E CA 0.796 57.184 56.400 -0.021 0.000 0.801 120 E CB -0.246 29.457 29.700 0.004 0.000 0.750 120 E HN 0.263 nan 8.360 nan 0.000 0.452 121 L N 0.705 121.775 121.223 -0.253 0.000 2.012 121 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 121 L C 2.166 178.810 176.870 -0.376 0.000 1.073 121 L CA 1.796 56.285 54.840 -0.583 0.000 0.748 121 L CB -0.237 41.405 42.059 -0.695 0.000 0.891 121 L HN 0.158 nan 8.230 nan 0.000 0.431 122 M N -1.583 117.897 119.600 -0.201 0.000 2.159 122 M HA -0.195 4.284 4.480 -0.001 0.000 0.263 122 M C 2.113 178.448 176.300 0.059 0.000 1.063 122 M CA 1.566 56.847 55.300 -0.032 0.000 1.110 122 M CB -0.469 32.163 32.600 0.052 0.000 1.374 122 M HN 0.395 nan 8.290 nan 0.000 0.411 123 L N 0.495 121.761 121.223 0.071 0.000 2.046 123 L HA -0.008 4.331 4.340 -0.001 0.000 0.208 123 L C 2.314 179.339 176.870 0.259 0.000 1.077 123 L CA 2.104 57.041 54.840 0.161 0.000 0.747 123 L CB -1.270 40.864 42.059 0.126 0.000 0.896 123 L HN 0.234 nan 8.230 nan 0.000 0.432 124 G N -0.674 108.261 108.800 0.225 0.000 2.422 124 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.218 124 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.218 124 G C 1.541 176.690 174.900 0.416 0.000 1.146 124 G CA 1.081 46.423 45.100 0.404 0.000 0.769 124 G HN 0.436 nan 8.290 nan 0.000 0.547 125 M N 0.515 120.304 119.600 0.314 0.000 2.229 125 M HA -0.010 4.469 4.480 -0.001 0.000 0.264 125 M C 1.810 178.209 176.300 0.165 0.000 1.063 125 M CA 1.034 56.476 55.300 0.237 0.000 1.114 125 M CB -0.176 32.517 32.600 0.155 0.000 1.387 125 M HN 0.029 nan 8.290 nan 0.000 0.420 126 D N -0.331 120.168 120.400 0.164 0.000 2.263 126 D HA -0.135 4.504 4.640 -0.001 0.000 0.208 126 D C 0.995 177.271 176.300 -0.040 0.000 0.971 126 D CA 1.321 55.357 54.000 0.060 0.000 0.867 126 D CB -0.140 40.692 40.800 0.054 0.000 0.929 126 D HN 0.404 nan 8.370 nan 0.000 0.492 127 Y N -0.649 119.680 120.300 0.049 0.000 2.493 127 Y HA 0.319 4.868 4.550 -0.002 0.000 0.275 127 Y C 1.790 177.674 175.900 -0.027 0.000 1.183 127 Y CA 0.210 58.320 58.100 0.016 0.000 1.258 127 Y CB 0.587 39.070 38.460 0.039 0.000 1.108 127 Y HN 0.012 nan 8.280 nan 0.000 0.521 128 G N -0.165 108.686 108.800 0.085 0.000 2.176 128 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.253 128 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.253 128 G C -0.212 174.686 174.900 -0.003 0.000 0.979 128 G CA -0.215 44.888 45.100 0.005 0.000 0.641 128 G HN 0.123 nan 8.290 nan 0.000 0.530 129 L N 0.183 121.440 121.223 0.056 0.000 2.395 129 L HA 0.603 4.942 4.340 -0.001 0.000 0.269 129 L C 1.378 178.223 176.870 -0.042 0.000 1.133 129 L CA 0.920 55.723 54.840 -0.062 0.000 0.812 129 L CB 1.369 43.321 42.059 -0.178 0.000 1.125 129 L HN 0.408 nan 8.230 nan 0.000 0.452 130 K N -0.793 119.494 120.400 -0.187 0.000 2.517 130 K HA 0.390 4.709 4.320 -0.001 0.000 0.210 130 K C -0.373 176.107 176.600 -0.200 0.000 1.166 130 K CA -0.305 55.952 56.287 -0.050 0.000 1.030 130 K CB 0.743 33.244 32.500 0.002 0.000 0.974 130 K HN 0.370 nan 8.250 nan 0.000 0.585 131 E N 0.808 120.692 120.200 -0.527 0.000 2.199 131 E HA 0.519 4.868 4.350 -0.001 0.000 0.265 131 E C -1.530 174.621 176.600 -0.747 0.000 0.882 131 E CA -0.476 55.667 56.400 -0.428 0.000 0.759 131 E CB 1.322 30.885 29.700 -0.228 0.000 1.148 131 E HN 0.085 nan 8.360 nan 0.000 0.412 132 F N 0.684 120.539 119.950 -0.159 0.000 2.629 132 F HA 0.459 4.985 4.527 -0.002 0.000 0.316 132 F C 0.126 176.025 175.800 0.166 0.000 1.081 132 F CA -1.140 56.861 58.000 0.001 0.000 0.954 132 F CB 1.633 40.635 39.000 0.002 0.000 1.337 132 F HN 0.111 nan 8.300 nan 0.000 0.474 133 K N 1.064 121.713 120.400 0.415 0.000 2.118 133 K HA 0.430 4.749 4.320 -0.001 0.000 0.267 133 K C -1.606 175.335 176.600 0.569 0.000 0.991 133 K CA -0.386 56.138 56.287 0.394 0.000 0.916 133 K CB 0.835 33.473 32.500 0.229 0.000 1.041 133 K HN 0.540 nan 8.250 nan 0.000 0.455 134 F N 6.007 126.160 119.950 0.338 0.000 2.332 134 F HA 0.428 4.955 4.527 -0.001 0.000 0.368 134 F C -1.710 174.216 175.800 0.210 0.000 1.110 134 F CA -0.988 57.138 58.000 0.211 0.000 1.087 134 F CB 0.346 39.355 39.000 0.014 0.000 1.235 134 F HN 0.474 nan 8.300 nan 0.000 0.470 135 F N 8.596 128.351 119.950 -0.325 0.000 2.596 135 F HA 0.649 5.175 4.527 -0.002 0.000 0.311 135 F C -2.865 172.754 175.800 -0.301 0.000 1.116 135 F CA -2.615 55.236 58.000 -0.248 0.000 0.957 135 F CB 2.057 41.012 39.000 -0.075 0.000 1.250 135 F HN 0.216 nan 8.300 nan 0.000 0.444 136 P HA 0.285 nan 4.420 nan 0.000 0.287 136 P C -0.225 176.685 177.300 -0.649 0.000 1.294 136 P CA -0.032 62.271 63.100 -1.329 0.000 0.776 136 P CB 1.382 32.352 31.700 -1.217 0.000 0.889 137 A N 4.583 127.172 122.820 -0.386 0.000 1.865 137 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 137 A C 1.992 179.575 177.584 -0.001 0.000 1.191 137 A CA 1.487 53.420 52.037 -0.174 0.000 0.623 137 A CB -0.969 18.038 19.000 0.011 0.000 0.826 137 A HN 0.469 nan 8.150 nan 0.000 0.444 138 E N -0.292 119.905 120.200 -0.004 0.000 2.072 138 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 138 E C 2.337 178.921 176.600 -0.027 0.000 0.985 138 E CA 1.213 57.645 56.400 0.053 0.000 0.801 138 E CB -0.558 29.173 29.700 0.052 0.000 0.750 138 E HN 0.573 nan 8.360 nan 0.000 0.452 139 A N 1.751 124.494 122.820 -0.128 0.000 2.015 139 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 139 A C 1.730 179.224 177.584 -0.150 0.000 1.163 139 A CA 1.060 53.009 52.037 -0.146 0.000 0.646 139 A CB -0.379 18.497 19.000 -0.207 0.000 0.806 139 A HN 0.107 nan 8.150 nan 0.000 0.448 140 N N -0.488 118.079 118.700 -0.221 0.000 2.571 140 N HA 0.078 4.817 4.740 -0.001 0.000 0.189 140 N C 1.093 176.627 175.510 0.039 0.000 1.154 140 N CA 1.167 54.101 53.050 -0.193 0.000 0.907 140 N CB 0.067 38.179 38.487 -0.626 0.000 0.977 140 N HN 0.695 nan 8.380 nan 0.000 0.449 141 G N -1.147 107.686 108.800 0.056 0.000 2.138 141 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.193 141 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.193 141 G C 0.626 175.607 174.900 0.135 0.000 0.998 141 G CA 0.265 45.418 45.100 0.089 0.000 0.668 141 G HN 0.699 nan 8.290 nan 0.000 0.516 142 G N -1.347 107.589 108.800 0.226 0.000 2.578 142 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.275 142 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.275 142 G C 1.235 176.219 174.900 0.140 0.000 1.271 142 G CA 1.116 46.373 45.100 0.261 0.000 0.941 142 G HN 1.292 nan 8.290 nan 0.000 0.564 143 V N 0.994 120.788 119.914 -0.200 0.000 2.324 143 V HA -0.217 3.902 4.120 -0.001 0.000 0.250 143 V C 2.963 178.954 176.094 -0.171 0.000 1.060 143 V CA 3.101 65.192 62.300 -0.349 0.000 1.042 143 V CB -0.628 30.898 31.823 -0.496 0.000 0.650 143 V HN 0.680 nan 8.190 nan 0.000 0.450 144 K N -0.176 120.160 120.400 -0.106 0.000 2.057 144 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 144 K C 2.291 178.858 176.600 -0.055 0.000 1.049 144 K CA 1.460 57.703 56.287 -0.072 0.000 0.931 144 K CB -0.366 32.107 32.500 -0.045 0.000 0.714 144 K HN 0.495 nan 8.250 nan 0.000 0.440 145 A N 1.385 124.199 122.820 -0.009 0.000 1.898 145 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 145 A C 2.074 179.595 177.584 -0.104 0.000 1.181 145 A CA 0.973 53.027 52.037 0.028 0.000 0.620 145 A CB -0.428 18.672 19.000 0.167 0.000 0.819 145 A HN 0.219 nan 8.150 nan 0.000 0.442 146 L N -0.071 120.989 121.223 -0.272 0.000 2.083 146 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 146 L C 2.400 179.023 176.870 -0.413 0.000 1.083 146 L CA 2.177 56.584 54.840 -0.723 0.000 0.752 146 L CB -0.738 40.817 42.059 -0.840 0.000 0.899 146 L HN 0.496 nan 8.230 nan 0.000 0.433 147 Q N -0.754 118.913 119.800 -0.222 0.000 2.096 147 Q HA -0.194 4.145 4.340 -0.001 0.000 0.204 147 Q C 2.233 178.189 176.000 -0.075 0.000 0.982 147 Q CA 1.731 57.460 55.803 -0.123 0.000 0.850 147 Q CB -0.330 28.355 28.738 -0.089 0.000 0.901 147 Q HN 0.707 nan 8.270 nan 0.000 0.422 148 A N 0.667 123.446 122.820 -0.067 0.000 1.898 148 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 148 A C 1.999 179.591 177.584 0.014 0.000 1.181 148 A CA 0.981 53.006 52.037 -0.019 0.000 0.620 148 A CB -0.508 18.487 19.000 -0.008 0.000 0.819 148 A HN 0.289 nan 8.150 nan 0.000 0.442 149 I N -0.274 120.281 120.570 -0.026 0.000 2.252 149 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 149 I C 2.819 179.028 176.117 0.152 0.000 1.102 149 I CA 1.091 62.411 61.300 0.033 0.000 1.385 149 I CB -0.206 37.748 38.000 -0.078 0.000 1.064 149 I HN 0.348 nan 8.210 nan 0.000 0.414 150 A N 0.675 123.523 122.820 0.046 0.000 2.067 150 A HA 0.028 4.347 4.320 -0.001 0.000 0.217 150 A C 2.380 180.113 177.584 0.249 0.000 1.156 150 A CA 1.215 53.393 52.037 0.236 0.000 0.683 150 A CB -1.100 17.984 19.000 0.141 0.000 0.808 150 A HN 0.445 nan 8.150 nan 0.000 0.455 151 G N 1.006 109.883 108.800 0.128 0.000 2.476 151 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.218 151 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.218 151 G C -0.266 174.630 174.900 -0.008 0.000 1.164 151 G CA 1.280 46.412 45.100 0.054 0.000 0.768 151 G HN 0.567 nan 8.290 nan 0.000 0.560 152 P HA 0.153 nan 4.420 nan 0.000 0.245 152 P C -0.340 176.588 177.300 -0.620 0.000 1.212 152 P CA 0.365 63.208 63.100 -0.430 0.000 0.774 152 P CB 0.036 31.321 31.700 -0.692 0.000 0.999 153 F N -0.266 119.715 119.950 0.053 0.000 2.531 153 F HA 0.183 4.710 4.527 -0.001 0.000 0.333 153 F C 1.614 177.455 175.800 0.068 0.000 1.292 153 F CA -0.529 57.509 58.000 0.063 0.000 1.184 153 F CB 0.276 39.327 39.000 0.085 0.000 1.426 153 F HN -0.182 nan 8.300 nan 0.000 0.559 154 S N -0.275 115.511 115.700 0.144 0.000 2.399 154 S HA -0.194 4.275 4.470 -0.001 0.000 0.231 154 S C 1.626 176.295 174.600 0.115 0.000 1.022 154 S CA 1.134 59.398 58.200 0.107 0.000 0.983 154 S CB -0.039 63.194 63.200 0.054 0.000 0.803 154 S HN 0.534 nan 8.310 nan 0.000 0.480 155 Q N 0.518 120.393 119.800 0.125 0.000 2.376 155 Q HA 0.306 4.645 4.340 -0.001 0.000 0.206 155 Q C 0.446 176.497 176.000 0.084 0.000 0.921 155 Q CA 0.112 55.971 55.803 0.094 0.000 0.911 155 Q CB 0.105 28.895 28.738 0.087 0.000 1.032 155 Q HN 0.447 nan 8.270 nan 0.000 0.510 156 V N 2.416 122.396 119.914 0.110 0.000 2.924 156 V HA 0.080 4.199 4.120 -0.001 0.000 0.305 156 V C 0.498 176.536 176.094 -0.093 0.000 1.073 156 V CA 0.206 62.510 62.300 0.006 0.000 1.098 156 V CB 0.876 32.682 31.823 -0.029 0.000 1.000 156 V HN 0.140 nan 8.190 nan 0.000 0.484 157 R N 2.238 122.602 120.500 -0.226 0.000 2.795 157 R HA 0.625 4.964 4.340 -0.001 0.000 0.275 157 R C -1.447 174.631 176.300 -0.370 0.000 0.981 157 R CA -0.553 55.443 56.100 -0.173 0.000 0.917 157 R CB 2.016 32.295 30.300 -0.035 0.000 1.202 157 R HN 0.534 nan 8.270 nan 0.000 0.469 158 F N -0.601 119.428 119.950 0.132 0.000 2.577 158 F HA 0.428 4.954 4.527 -0.002 0.000 0.318 158 F C 0.080 175.956 175.800 0.128 0.000 1.065 158 F CA -0.875 57.221 58.000 0.159 0.000 0.929 158 F CB 1.880 40.961 39.000 0.135 0.000 1.237 158 F HN 0.316 nan 8.300 nan 0.000 0.468 159 C N 4.767 124.285 119.300 0.363 0.000 2.317 159 C HA 0.561 5.020 4.460 -0.001 0.000 0.306 159 C C -2.678 172.477 174.990 0.275 0.000 1.087 159 C CA -2.508 56.655 59.018 0.243 0.000 1.529 159 C CB -0.603 27.222 27.740 0.142 0.000 1.880 159 C HN 0.405 nan 8.230 nan 0.000 0.417 160 P HA 0.337 nan 4.420 nan 0.000 0.271 160 P C -0.516 176.820 177.300 0.061 0.000 1.216 160 P CA 0.591 63.785 63.100 0.157 0.000 0.771 160 P CB 0.817 32.443 31.700 -0.123 0.000 0.864 161 T N 1.423 116.055 114.554 0.131 0.000 2.993 161 T HA 0.700 5.049 4.350 -0.001 0.000 0.312 161 T C -0.529 174.306 174.700 0.225 0.000 1.115 161 T CA -0.398 61.808 62.100 0.176 0.000 1.027 161 T CB 1.760 70.767 68.868 0.232 0.000 1.116 161 T HN 0.625 nan 8.240 nan 0.000 0.464 162 G N 0.558 109.450 108.800 0.153 0.000 3.071 162 G HA2 0.441 4.400 3.960 -0.001 0.000 0.620 162 G HA3 0.441 4.400 3.960 -0.001 0.000 0.620 162 G C 0.611 175.513 174.900 0.003 0.000 1.204 162 G CA 0.104 45.246 45.100 0.070 0.000 1.200 162 G HN 1.699 nan 8.290 nan 0.000 0.530 163 G N 0.082 108.911 108.800 0.049 0.000 2.143 163 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.249 163 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.249 163 G C 0.475 175.408 174.900 0.055 0.000 0.981 163 G CA 0.535 45.659 45.100 0.040 0.000 0.665 163 G HN 1.460 nan 8.290 nan 0.000 0.528 164 I N 1.435 122.048 120.570 0.071 0.000 2.428 164 I HA 0.629 4.798 4.170 -0.001 0.000 0.296 164 I C 0.768 176.867 176.117 -0.029 0.000 0.985 164 I CA 0.126 61.464 61.300 0.063 0.000 1.260 164 I CB 1.787 39.818 38.000 0.053 0.000 1.389 164 I HN 0.429 nan 8.210 nan 0.000 0.484 165 S N 4.641 120.139 115.700 -0.336 0.000 2.727 165 S HA 0.483 4.952 4.470 -0.001 0.000 0.278 165 S C -2.552 171.381 174.600 -1.112 0.000 1.186 165 S CA -1.053 56.525 58.200 -1.037 0.000 0.836 165 S CB 1.590 64.450 63.200 -0.566 0.000 1.186 165 S HN 0.254 nan 8.310 nan 0.000 0.499 166 P HA 0.085 nan 4.420 nan 0.000 0.221 166 P C 1.410 178.638 177.300 -0.121 0.000 1.145 166 P CA 1.770 64.474 63.100 -0.661 0.000 0.795 166 P CB -0.272 31.131 31.700 -0.494 0.000 0.775 167 A N 0.644 123.358 122.820 -0.177 0.000 2.019 167 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 167 A C 1.703 179.305 177.584 0.029 0.000 1.164 167 A CA 2.019 54.025 52.037 -0.053 0.000 0.644 167 A CB -0.943 18.014 19.000 -0.072 0.000 0.805 167 A HN 0.350 nan 8.150 nan 0.000 0.449 168 N N -2.311 116.435 118.700 0.077 0.000 2.082 168 N HA -0.016 4.723 4.740 -0.001 0.000 0.228 168 N C 0.995 176.690 175.510 0.309 0.000 1.341 168 N CA 0.423 53.565 53.050 0.153 0.000 0.873 168 N CB -0.962 37.617 38.487 0.153 0.000 1.137 168 N HN 0.646 nan 8.380 nan 0.000 0.505 169 Y N 0.872 121.210 120.300 0.064 0.000 2.293 169 Y HA 0.149 4.698 4.550 -0.001 0.000 0.291 169 Y C 1.858 177.873 175.900 0.191 0.000 1.137 169 Y CA 0.342 58.547 58.100 0.175 0.000 1.202 169 Y CB -0.191 38.354 38.460 0.142 0.000 0.990 169 Y HN -0.151 nan 8.280 nan 0.000 0.537 170 R N 0.854 121.255 120.500 -0.165 0.000 2.152 170 R HA -0.128 4.211 4.340 -0.001 0.000 0.232 170 R C 1.400 177.665 176.300 -0.059 0.000 1.117 170 R CA 1.474 57.436 56.100 -0.231 0.000 0.981 170 R CB -0.289 29.872 30.300 -0.231 0.000 0.870 170 R HN 0.467 nan 8.270 nan 0.000 0.451 171 D N -0.228 120.168 120.400 -0.007 0.000 2.144 171 D HA -0.163 4.476 4.640 -0.001 0.000 0.199 171 D C 1.550 177.786 176.300 -0.106 0.000 0.984 171 D CA 1.382 55.331 54.000 -0.084 0.000 0.834 171 D CB -0.223 40.481 40.800 -0.160 0.000 0.955 171 D HN 0.301 nan 8.370 nan 0.000 0.465 172 Y N 0.633 120.947 120.300 0.024 0.000 2.206 172 Y HA 0.040 4.590 4.550 -0.001 0.000 0.292 172 Y C 2.436 178.355 175.900 0.031 0.000 1.123 172 Y CA 0.438 58.564 58.100 0.043 0.000 1.142 172 Y CB -0.288 38.233 38.460 0.102 0.000 1.006 172 Y HN -0.121 nan 8.280 nan 0.000 0.518 173 L N -0.640 120.689 121.223 0.177 0.000 2.265 173 L HA -0.204 4.135 4.340 -0.001 0.000 0.215 173 L C 2.497 179.392 176.870 0.042 0.000 1.117 173 L CA 0.866 55.758 54.840 0.087 0.000 0.782 173 L CB -0.670 41.394 42.059 0.008 0.000 0.914 173 L HN 0.214 nan 8.230 nan 0.000 0.441 174 A N -0.151 122.677 122.820 0.013 0.000 2.121 174 A HA 0.027 4.346 4.320 -0.001 0.000 0.218 174 A C 1.185 178.773 177.584 0.007 0.000 1.154 174 A CA 0.473 52.506 52.037 -0.006 0.000 0.679 174 A CB -0.461 18.521 19.000 -0.030 0.000 0.795 174 A HN 0.270 nan 8.150 nan 0.000 0.458 175 L N -0.530 120.709 121.223 0.027 0.000 2.371 175 L HA 0.154 4.493 4.340 -0.001 0.000 0.272 175 L C 1.510 178.411 176.870 0.052 0.000 1.124 175 L CA -0.375 54.482 54.840 0.027 0.000 0.816 175 L CB 0.841 42.917 42.059 0.029 0.000 1.129 175 L HN 0.266 nan 8.230 nan 0.000 0.448 176 K N 1.010 121.437 120.400 0.046 0.000 2.209 176 K HA -0.135 4.184 4.320 -0.001 0.000 0.204 176 K C 1.812 178.468 176.600 0.092 0.000 1.048 176 K CA 1.471 57.792 56.287 0.058 0.000 0.940 176 K CB 0.160 32.688 32.500 0.046 0.000 0.729 176 K HN 0.780 nan 8.250 nan 0.000 0.451 177 S N -0.712 115.062 115.700 0.123 0.000 2.562 177 S HA 0.064 4.533 4.470 -0.001 0.000 0.221 177 S C 0.448 175.209 174.600 0.267 0.000 0.975 177 S CA -0.413 57.915 58.200 0.213 0.000 0.918 177 S CB 0.289 63.661 63.200 0.286 0.000 0.772 177 S HN -0.043 nan 8.310 nan 0.000 0.531 178 V N 2.249 122.281 119.914 0.196 0.000 2.398 178 V HA 0.380 4.499 4.120 -0.001 0.000 0.286 178 V C 0.764 176.945 176.094 0.145 0.000 1.026 178 V CA -0.566 61.860 62.300 0.211 0.000 0.868 178 V CB 1.493 33.441 31.823 0.207 0.000 0.982 178 V HN 0.377 nan 8.190 nan 0.000 0.443 179 L N 3.791 125.093 121.223 0.133 0.000 2.253 179 L HA 0.216 4.555 4.340 -0.001 0.000 0.205 179 L C 0.822 177.739 176.870 0.079 0.000 1.078 179 L CA 0.724 55.613 54.840 0.082 0.000 0.805 179 L CB 0.422 42.511 42.059 0.050 0.000 0.963 179 L HN 0.869 nan 8.230 nan 0.000 0.459 180 C N -1.684 117.676 119.300 0.100 0.000 3.295 180 C HA 0.697 5.156 4.460 -0.001 0.000 0.341 180 C C -0.849 174.221 174.990 0.132 0.000 1.418 180 C CA -1.530 57.549 59.018 0.102 0.000 1.240 180 C CB 0.938 28.711 27.740 0.055 0.000 1.562 180 C HN 0.222 nan 8.230 nan 0.000 0.457 181 I N -0.316 120.344 120.570 0.149 0.000 3.042 181 I HA 0.973 5.142 4.170 -0.001 0.000 0.310 181 I C 0.003 176.192 176.117 0.120 0.000 1.117 181 I CA -0.698 60.690 61.300 0.147 0.000 1.003 181 I CB 1.677 39.798 38.000 0.203 0.000 1.228 181 I HN 1.249 nan 8.210 nan 0.000 0.443 182 G N 0.642 109.505 108.800 0.105 0.000 2.420 182 G HA2 0.809 4.768 3.960 -0.001 0.000 0.331 182 G HA3 0.809 4.768 3.960 -0.001 0.000 0.331 182 G C -0.796 174.175 174.900 0.119 0.000 1.168 182 G CA -0.724 44.419 45.100 0.073 0.000 0.936 182 G HN 1.199 nan 8.290 nan 0.000 0.479 183 G N -0.932 107.886 108.800 0.030 0.000 2.667 183 G HA2 0.495 4.455 3.960 -0.001 0.000 0.294 183 G HA3 0.495 4.455 3.960 -0.001 0.000 0.294 183 G C 0.486 175.369 174.900 -0.028 0.000 1.467 183 G CA 0.518 45.699 45.100 0.134 0.000 0.852 183 G HN 1.240 nan 8.290 nan 0.000 0.521 184 S N -0.892 114.862 115.700 0.090 0.000 2.562 184 S HA -0.038 4.431 4.470 -0.001 0.000 0.221 184 S C 1.676 176.292 174.600 0.027 0.000 0.975 184 S CA 1.057 59.271 58.200 0.024 0.000 0.918 184 S CB -0.475 62.764 63.200 0.065 0.000 0.772 184 S HN 1.122 nan 8.310 nan 0.000 0.531 185 W N 1.478 122.759 121.300 -0.033 0.000 2.465 185 W HA 0.240 4.899 4.660 -0.002 0.000 0.268 185 W C 0.922 177.413 176.519 -0.047 0.000 1.242 185 W CA -0.029 57.290 57.345 -0.044 0.000 1.248 185 W CB -0.488 28.933 29.460 -0.065 0.000 1.118 185 W HN 0.190 nan 8.180 nan 0.000 0.587 186 L N 0.987 121.760 121.223 -0.750 0.000 2.291 186 L HA 0.001 4.341 4.340 -0.001 0.000 0.214 186 L C 0.647 177.372 176.870 -0.240 0.000 1.120 186 L CA 0.895 55.383 54.840 -0.587 0.000 0.799 186 L CB -0.350 41.320 42.059 -0.649 0.000 0.925 186 L HN -0.053 nan 8.230 nan 0.000 0.446 187 V N 0.792 120.607 119.914 -0.165 0.000 2.384 187 V HA 0.283 4.402 4.120 -0.001 0.000 0.257 187 V C -2.289 173.779 176.094 -0.042 0.000 0.969 187 V CA -1.368 60.883 62.300 -0.082 0.000 0.910 187 V CB 0.499 32.283 31.823 -0.065 0.000 1.150 187 V HN -0.002 nan 8.190 nan 0.000 0.481 188 P HA 0.245 nan 4.420 nan 0.000 0.271 188 P C 0.940 178.225 177.300 -0.024 0.000 1.216 188 P CA -0.016 63.082 63.100 -0.004 0.000 0.776 188 P CB 1.577 33.283 31.700 0.011 0.000 0.881 189 A N 3.569 126.384 122.820 -0.009 0.000 1.940 189 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 189 A C 1.752 179.315 177.584 -0.035 0.000 1.176 189 A CA 2.009 54.039 52.037 -0.012 0.000 0.631 189 A CB -1.173 17.830 19.000 0.004 0.000 0.814 189 A HN 0.683 nan 8.150 nan 0.000 0.446 190 D N 0.209 120.588 120.400 -0.036 0.000 2.219 190 D HA -0.013 4.626 4.640 -0.001 0.000 0.205 190 D C 1.847 178.089 176.300 -0.097 0.000 0.970 190 D CA 1.286 55.255 54.000 -0.051 0.000 0.851 190 D CB -0.496 40.284 40.800 -0.033 0.000 0.943 190 D HN 0.393 nan 8.370 nan 0.000 0.488 191 A N 0.753 123.507 122.820 -0.110 0.000 1.873 191 A HA -0.059 4.260 4.320 -0.001 0.000 0.215 191 A C 2.273 179.676 177.584 -0.302 0.000 1.186 191 A CA 0.803 52.735 52.037 -0.175 0.000 0.616 191 A CB -0.680 18.238 19.000 -0.136 0.000 0.823 191 A HN 0.187 nan 8.150 nan 0.000 0.442 192 L N 0.198 121.263 121.223 -0.263 0.000 1.989 192 L HA -0.191 4.148 4.340 -0.001 0.000 0.211 192 L C 2.456 179.015 176.870 -0.519 0.000 1.071 192 L CA 2.397 57.002 54.840 -0.391 0.000 0.749 192 L CB -1.035 40.932 42.059 -0.154 0.000 0.890 192 L HN 0.661 nan 8.230 nan 0.000 0.431 193 E N -0.815 119.250 120.200 -0.225 0.000 2.118 193 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 193 E C 1.783 178.301 176.600 -0.137 0.000 0.992 193 E CA 1.268 57.610 56.400 -0.097 0.000 0.804 193 E CB 0.039 29.723 29.700 -0.028 0.000 0.741 193 E HN 0.470 nan 8.360 nan 0.000 0.458 194 A N -0.136 122.568 122.820 -0.193 0.000 2.251 194 A HA 0.271 4.590 4.320 -0.001 0.000 0.209 194 A C 1.612 179.052 177.584 -0.240 0.000 1.187 194 A CA 0.838 52.776 52.037 -0.164 0.000 0.823 194 A CB -0.188 18.734 19.000 -0.131 0.000 0.846 194 A HN 0.432 nan 8.150 nan 0.000 0.486 195 G N 0.103 108.637 108.800 -0.443 0.000 2.225 195 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.267 195 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.267 195 G C 0.038 174.502 174.900 -0.727 0.000 1.024 195 G CA 0.471 45.167 45.100 -0.673 0.000 0.784 195 G HN 0.496 nan 8.290 nan 0.000 0.507 196 D N -0.283 119.778 120.400 -0.564 0.000 2.608 196 D HA 0.328 4.967 4.640 -0.001 0.000 0.224 196 D C 1.344 177.451 176.300 -0.321 0.000 1.123 196 D CA -0.606 53.199 54.000 -0.325 0.000 1.030 196 D CB -0.462 40.224 40.800 -0.191 0.000 1.093 196 D HN 0.505 nan 8.370 nan 0.000 0.497 197 Y N 0.066 120.334 120.300 -0.053 0.000 2.314 197 Y HA -0.094 4.455 4.550 -0.002 0.000 0.293 197 Y C 2.236 178.117 175.900 -0.031 0.000 1.129 197 Y CA 0.424 58.497 58.100 -0.046 0.000 1.201 197 Y CB 0.176 38.613 38.460 -0.039 0.000 0.999 197 Y HN 0.256 nan 8.280 nan 0.000 0.541 198 D N 0.341 120.799 120.400 0.098 0.000 2.149 198 D HA -0.202 4.437 4.640 -0.001 0.000 0.198 198 D C 2.183 178.500 176.300 0.028 0.000 0.990 198 D CA 1.109 55.142 54.000 0.055 0.000 0.839 198 D CB -0.069 40.753 40.800 0.037 0.000 0.948 198 D HN 0.326 nan 8.370 nan 0.000 0.460 199 R N 0.391 120.892 120.500 0.002 0.000 2.090 199 R HA -0.036 4.303 4.340 -0.001 0.000 0.228 199 R C 2.541 178.841 176.300 0.000 0.000 1.110 199 R CA 0.432 56.530 56.100 -0.004 0.000 0.973 199 R CB -0.062 30.222 30.300 -0.028 0.000 0.869 199 R HN 0.149 nan 8.270 nan 0.000 0.440 200 I N 0.149 120.717 120.570 -0.002 0.000 2.179 200 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 200 I C 2.009 178.130 176.117 0.007 0.000 1.088 200 I CA 1.557 62.856 61.300 -0.001 0.000 1.357 200 I CB -0.356 37.660 38.000 0.026 0.000 1.051 200 I HN 0.214 nan 8.210 nan 0.000 0.409 201 T N 0.685 115.257 114.554 0.029 0.000 2.684 201 T HA -0.209 4.140 4.350 -0.001 0.000 0.267 201 T C 1.899 176.611 174.700 0.020 0.000 1.036 201 T CA 1.408 63.522 62.100 0.023 0.000 1.148 201 T CB -0.174 68.714 68.868 0.032 0.000 0.863 201 T HN 0.311 nan 8.240 nan 0.000 0.436 202 K N 0.563 120.978 120.400 0.025 0.000 2.057 202 K HA 0.057 4.376 4.320 -0.001 0.000 0.207 202 K C 2.276 178.903 176.600 0.044 0.000 1.049 202 K CA 0.918 57.225 56.287 0.034 0.000 0.931 202 K CB -0.335 32.185 32.500 0.033 0.000 0.714 202 K HN 0.275 nan 8.250 nan 0.000 0.440 203 L N 0.524 121.768 121.223 0.035 0.000 2.046 203 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 203 L C 2.576 179.457 176.870 0.018 0.000 1.077 203 L CA 1.185 56.056 54.840 0.051 0.000 0.747 203 L CB -0.537 41.530 42.059 0.012 0.000 0.896 203 L HN 0.220 nan 8.230 nan 0.000 0.432 204 A N 0.038 122.843 122.820 -0.025 0.000 1.877 204 A HA -0.256 4.063 4.320 -0.001 0.000 0.216 204 A C 2.417 180.013 177.584 0.020 0.000 1.186 204 A CA 1.906 53.920 52.037 -0.039 0.000 0.620 204 A CB -0.571 18.405 19.000 -0.041 0.000 0.822 204 A HN 0.358 nan 8.150 nan 0.000 0.443 205 R N -0.165 120.356 120.500 0.036 0.000 2.075 205 R HA -0.140 4.199 4.340 -0.001 0.000 0.232 205 R C 1.977 178.328 176.300 0.085 0.000 1.126 205 R CA 1.669 57.801 56.100 0.053 0.000 0.963 205 R CB -0.283 30.043 30.300 0.043 0.000 0.858 205 R HN 0.654 nan 8.270 nan 0.000 0.435 206 E N 0.071 120.330 120.200 0.098 0.000 2.085 206 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 206 E C 1.924 178.647 176.600 0.205 0.000 0.994 206 E CA 1.520 58.002 56.400 0.136 0.000 0.801 206 E CB -0.142 29.638 29.700 0.134 0.000 0.743 206 E HN 0.491 nan 8.360 nan 0.000 0.453 207 A N 0.631 123.577 122.820 0.211 0.000 1.873 207 A HA -0.137 4.182 4.320 -0.001 0.000 0.215 207 A C 2.494 180.278 177.584 0.334 0.000 1.186 207 A CA 1.211 53.429 52.037 0.301 0.000 0.616 207 A CB -0.618 18.481 19.000 0.164 0.000 0.823 207 A HN 0.128 nan 8.150 nan 0.000 0.442 208 V N 0.267 120.295 119.914 0.190 0.000 2.307 208 V HA -0.185 3.934 4.120 -0.001 0.000 0.245 208 V C 2.569 178.749 176.094 0.144 0.000 1.045 208 V CA 2.093 64.485 62.300 0.152 0.000 1.024 208 V CB -0.719 31.156 31.823 0.087 0.000 0.651 208 V HN 0.487 nan 8.190 nan 0.000 0.449 209 E N 0.760 121.039 120.200 0.131 0.000 2.106 209 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 209 E C 2.307 178.979 176.600 0.120 0.000 0.984 209 E CA 1.385 57.848 56.400 0.105 0.000 0.806 209 E CB -0.765 28.987 29.700 0.087 0.000 0.750 209 E HN 0.601 nan 8.360 nan 0.000 0.458 210 G N 0.578 109.496 108.800 0.198 0.000 2.598 210 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.215 210 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.215 210 G C 1.551 176.497 174.900 0.076 0.000 1.131 210 G CA 0.701 45.929 45.100 0.213 0.000 0.785 210 G HN 0.347 nan 8.290 nan 0.000 0.539 211 A N 0.109 122.979 122.820 0.084 0.000 2.072 211 A HA 0.266 4.585 4.320 -0.001 0.000 0.216 211 A C 1.344 178.893 177.584 -0.057 0.000 1.156 211 A CA 0.314 52.301 52.037 -0.082 0.000 0.701 211 A CB 0.021 19.067 19.000 0.077 0.000 0.816 211 A HN 0.350 nan 8.150 nan 0.000 0.458 212 K N -0.017 120.382 120.400 -0.002 0.000 2.295 212 K HA 0.498 4.817 4.320 -0.001 0.000 0.270 212 K C -0.276 176.313 176.600 -0.019 0.000 1.011 212 K CA -0.100 56.186 56.287 -0.002 0.000 0.953 212 K CB 0.471 32.982 32.500 0.017 0.000 0.956 212 K HN 0.352 nan 8.250 nan 0.000 0.477 213 L N 0.000 121.213 121.223 -0.017 0.000 2.949 213 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 213 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 213 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 213 L HN 0.000 nan 8.230 nan 0.000 0.502