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 2fax_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIVYWSGTG NTEKMAELIA KGIIESGKDV NTINVSDVNI DELLNEDILI DATA SEQUENCE LGCSAMGDEV LEESEFEPFI EEISTKISGK KVALFGSYGW GDGKWMRDFE DATA SEQUENCE ERMNGYGCVV VETPLIVQNE PDEAEQDCIE FGKKIAAI 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 0.000 176.334 176.300 0.056 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 K N 1.013 121.461 120.400 0.079 0.000 2.498 2 K HA 0.811 5.130 4.320 -0.001 0.000 0.254 2 K C -1.778 174.919 176.600 0.160 0.000 0.933 2 K CA -0.613 55.739 56.287 0.109 0.000 0.806 2 K CB 3.014 35.578 32.500 0.107 0.000 1.301 2 K HN 0.497 nan 8.250 nan 0.000 0.432 3 I N 2.303 122.994 120.570 0.201 0.000 2.466 3 I HA 0.324 4.493 4.170 -0.001 0.000 0.289 3 I C -0.916 175.415 176.117 0.356 0.000 1.026 3 I CA -1.132 60.357 61.300 0.315 0.000 1.078 3 I CB 2.045 40.229 38.000 0.307 0.000 1.249 3 I HN 0.173 nan 8.210 nan 0.000 0.429 4 V N 7.202 127.344 119.914 0.380 0.000 2.448 4 V HA 0.519 4.638 4.120 -0.001 0.000 0.295 4 V C -0.950 175.371 176.094 0.379 0.000 1.025 4 V CA -0.621 61.822 62.300 0.238 0.000 0.859 4 V CB 1.408 33.264 31.823 0.055 0.000 0.988 4 V HN 0.657 nan 8.190 nan 0.000 0.431 5 Y N 2.341 122.770 120.300 0.216 0.000 2.625 5 Y HA 0.807 5.356 4.550 -0.001 0.000 0.338 5 Y C -1.569 174.451 175.900 0.201 0.000 1.123 5 Y CA -2.087 56.131 58.100 0.196 0.000 1.046 5 Y CB 1.453 40.016 38.460 0.171 0.000 1.299 5 Y HN 0.620 nan 8.280 nan 0.000 0.464 6 W N 2.010 123.301 121.300 -0.014 0.000 2.739 6 W HA 0.736 5.396 4.660 -0.001 0.000 0.331 6 W C -1.463 175.109 176.519 0.088 0.000 1.049 6 W CA -0.682 56.640 57.345 -0.039 0.000 1.234 6 W CB 2.266 31.710 29.460 -0.028 0.000 1.404 6 W HN 0.735 nan 8.180 nan 0.000 0.477 7 S N 3.168 118.367 115.700 -0.836 0.000 2.619 7 S HA 0.483 4.953 4.470 -0.001 0.000 0.280 7 S C 0.401 174.268 174.600 -1.223 0.000 1.150 7 S CA -0.011 57.786 58.200 -0.672 0.000 0.978 7 S CB 1.185 64.299 63.200 -0.143 0.000 1.041 7 S HN 0.835 nan 8.310 nan 0.000 0.485 8 G N 1.436 109.666 108.800 -0.950 0.000 2.595 8 G HA2 0.086 4.046 3.960 -0.001 0.000 0.213 8 G HA3 0.086 4.046 3.960 -0.001 0.000 0.213 8 G C 1.037 175.810 174.900 -0.211 0.000 1.141 8 G CA 0.967 45.747 45.100 -0.533 0.000 0.806 8 G HN 0.907 nan 8.290 nan 0.000 0.530 9 T N -4.775 109.681 114.554 -0.162 0.000 3.058 9 T HA 0.430 4.779 4.350 -0.001 0.000 0.278 9 T C 1.559 176.203 174.700 -0.093 0.000 0.974 9 T CA 0.903 62.948 62.100 -0.092 0.000 0.893 9 T CB 0.664 69.503 68.868 -0.048 0.000 1.138 9 T HN 1.295 nan 8.240 nan 0.000 0.529 10 G N 1.552 110.279 108.800 -0.121 0.000 2.179 10 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.220 10 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.220 10 G C 0.713 175.562 174.900 -0.084 0.000 0.990 10 G CA 0.290 45.333 45.100 -0.096 0.000 0.646 10 G HN 0.549 nan 8.290 nan 0.000 0.517 11 N N 0.023 118.679 118.700 -0.073 0.000 2.080 11 N HA -0.054 4.685 4.740 -0.001 0.000 0.189 11 N C 2.134 177.630 175.510 -0.024 0.000 1.036 11 N CA 1.719 54.737 53.050 -0.052 0.000 0.846 11 N CB -0.176 38.277 38.487 -0.056 0.000 1.015 11 N HN 0.337 nan 8.380 nan 0.000 0.423 12 T N 0.566 115.121 114.554 0.001 0.000 2.867 12 T HA -0.129 4.220 4.350 -0.001 0.000 0.268 12 T C 1.629 176.315 174.700 -0.022 0.000 1.057 12 T CA 0.823 62.977 62.100 0.091 0.000 1.136 12 T CB -0.119 68.822 68.868 0.122 0.000 0.874 12 T HN 0.330 nan 8.240 nan 0.000 0.466 13 E N 0.990 121.082 120.200 -0.179 0.000 2.077 13 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 13 E C 2.185 178.593 176.600 -0.319 0.000 0.989 13 E CA 1.161 57.266 56.400 -0.493 0.000 0.800 13 E CB -0.013 29.532 29.700 -0.259 0.000 0.746 13 E HN 0.166 nan 8.360 nan 0.000 0.452 14 K N 0.505 120.808 120.400 -0.161 0.000 2.057 14 K HA -0.110 4.209 4.320 -0.001 0.000 0.207 14 K C 2.044 178.580 176.600 -0.107 0.000 1.049 14 K CA 1.593 57.812 56.287 -0.114 0.000 0.931 14 K CB -0.184 32.271 32.500 -0.075 0.000 0.714 14 K HN 0.172 nan 8.250 nan 0.000 0.440 15 M N -0.353 119.205 119.600 -0.070 0.000 2.080 15 M HA -0.164 4.315 4.480 -0.001 0.000 0.260 15 M C 2.216 178.394 176.300 -0.204 0.000 1.068 15 M CA 1.861 57.117 55.300 -0.074 0.000 1.109 15 M CB -0.434 32.214 32.600 0.080 0.000 1.342 15 M HN 0.289 nan 8.290 nan 0.000 0.405 16 A N 0.323 123.038 122.820 -0.175 0.000 1.908 16 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 16 A C 1.893 179.368 177.584 -0.182 0.000 1.181 16 A CA 1.918 53.822 52.037 -0.222 0.000 0.627 16 A CB -0.741 18.121 19.000 -0.231 0.000 0.818 16 A HN 0.566 nan 8.150 nan 0.000 0.445 17 E N -0.314 119.783 120.200 -0.171 0.000 2.110 17 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 17 E C 1.913 178.462 176.600 -0.086 0.000 0.988 17 E CA 1.153 57.489 56.400 -0.108 0.000 0.804 17 E CB -0.265 29.376 29.700 -0.098 0.000 0.745 17 E HN 0.634 nan 8.360 nan 0.000 0.458 18 L N 0.530 121.696 121.223 -0.096 0.000 2.109 18 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 18 L C 2.362 179.188 176.870 -0.073 0.000 1.086 18 L CA 0.717 55.513 54.840 -0.073 0.000 0.760 18 L CB -0.210 41.810 42.059 -0.066 0.000 0.910 18 L HN 0.141 nan 8.230 nan 0.000 0.437 19 I N -0.130 120.369 120.570 -0.118 0.000 2.226 19 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 19 I C 2.790 178.862 176.117 -0.075 0.000 1.100 19 I CA 1.131 62.368 61.300 -0.104 0.000 1.374 19 I CB -0.441 37.425 38.000 -0.223 0.000 1.057 19 I HN 0.204 nan 8.210 nan 0.000 0.413 20 A N 0.840 123.618 122.820 -0.069 0.000 1.877 20 A HA -0.278 4.042 4.320 -0.001 0.000 0.216 20 A C 2.389 179.955 177.584 -0.030 0.000 1.186 20 A CA 2.020 54.036 52.037 -0.034 0.000 0.620 20 A CB -0.581 18.407 19.000 -0.019 0.000 0.822 20 A HN 0.363 nan 8.150 nan 0.000 0.443 21 K N -0.608 119.771 120.400 -0.034 0.000 2.074 21 K HA -0.151 4.169 4.320 -0.001 0.000 0.209 21 K C 2.009 178.594 176.600 -0.024 0.000 1.048 21 K CA 1.648 57.919 56.287 -0.026 0.000 0.926 21 K CB -0.587 31.896 32.500 -0.028 0.000 0.713 21 K HN 0.388 nan 8.250 nan 0.000 0.444 22 G N 1.245 110.028 108.800 -0.028 0.000 2.418 22 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.217 22 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.217 22 G C 1.513 176.394 174.900 -0.031 0.000 1.158 22 G CA 0.970 46.054 45.100 -0.026 0.000 0.771 22 G HN 0.289 nan 8.290 nan 0.000 0.545 23 I N 0.443 120.990 120.570 -0.038 0.000 2.226 23 I HA -0.127 4.042 4.170 -0.001 0.000 0.245 23 I C 2.634 178.738 176.117 -0.023 0.000 1.100 23 I CA 0.797 62.075 61.300 -0.036 0.000 1.374 23 I CB -0.160 37.818 38.000 -0.036 0.000 1.057 23 I HN 0.152 nan 8.210 nan 0.000 0.413 24 I N 0.489 121.048 120.570 -0.018 0.000 2.252 24 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 24 I C 2.367 178.477 176.117 -0.012 0.000 1.102 24 I CA 1.418 62.710 61.300 -0.012 0.000 1.385 24 I CB -0.370 37.624 38.000 -0.009 0.000 1.064 24 I HN 0.219 nan 8.210 nan 0.000 0.414 25 E N 0.322 120.514 120.200 -0.014 0.000 2.204 25 E HA -0.160 4.189 4.350 -0.001 0.000 0.195 25 E C 2.059 178.651 176.600 -0.013 0.000 0.990 25 E CA 1.143 57.536 56.400 -0.013 0.000 0.821 25 E CB -0.050 29.643 29.700 -0.013 0.000 0.750 25 E HN 0.332 nan 8.360 nan 0.000 0.477 26 S N -0.819 114.871 115.700 -0.017 0.000 2.607 26 S HA 0.059 4.528 4.470 -0.001 0.000 0.224 26 S C 1.255 175.847 174.600 -0.014 0.000 0.969 26 S CA 0.623 58.812 58.200 -0.017 0.000 0.927 26 S CB 0.456 63.642 63.200 -0.024 0.000 0.772 26 S HN 0.540 nan 8.310 nan 0.000 0.533 27 G N 1.153 109.945 108.800 -0.012 0.000 2.159 27 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.227 27 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.227 27 G C -0.146 174.750 174.900 -0.008 0.000 0.986 27 G CA -0.293 44.801 45.100 -0.009 0.000 0.651 27 G HN 0.459 nan 8.290 nan 0.000 0.523 28 K N -0.028 120.367 120.400 -0.009 0.000 2.238 28 K HA 0.567 4.886 4.320 -0.001 0.000 0.239 28 K C -0.924 175.674 176.600 -0.003 0.000 0.987 28 K CA -0.927 55.356 56.287 -0.006 0.000 0.857 28 K CB 1.497 33.992 32.500 -0.010 0.000 1.154 28 K HN 0.084 nan 8.250 nan 0.000 0.439 29 D N 0.662 121.063 120.400 0.002 0.000 2.253 29 D HA 0.436 5.075 4.640 -0.001 0.000 0.249 29 D C -1.628 174.679 176.300 0.012 0.000 1.049 29 D CA -0.399 53.605 54.000 0.007 0.000 0.929 29 D CB 1.489 42.295 40.800 0.010 0.000 1.176 29 D HN 0.160 nan 8.370 nan 0.000 0.437 30 V N 2.545 122.469 119.914 0.018 0.000 2.924 30 V HA 0.421 4.540 4.120 -0.001 0.000 0.300 30 V C -1.665 174.453 176.094 0.039 0.000 1.227 30 V CA -0.721 61.597 62.300 0.029 0.000 0.954 30 V CB 1.885 33.722 31.823 0.024 0.000 1.055 30 V HN 0.692 nan 8.190 nan 0.000 0.429 31 N N 2.761 121.494 118.700 0.055 0.000 2.399 31 N HA 0.672 5.412 4.740 -0.001 0.000 0.295 31 N C -1.002 174.568 175.510 0.099 0.000 1.048 31 N CA -0.467 52.622 53.050 0.065 0.000 0.886 31 N CB 1.935 40.457 38.487 0.058 0.000 1.185 31 N HN 0.682 nan 8.380 nan 0.000 0.487 32 T N 2.323 116.946 114.554 0.115 0.000 2.749 32 T HA 0.488 4.838 4.350 -0.001 0.000 0.287 32 T C -0.157 174.673 174.700 0.218 0.000 0.970 32 T CA -0.279 61.936 62.100 0.192 0.000 0.980 32 T CB 0.072 69.036 68.868 0.159 0.000 0.924 32 T HN 0.271 nan 8.240 nan 0.000 0.456 33 I N 3.558 124.267 120.570 0.231 0.000 2.466 33 I HA 0.330 4.499 4.170 -0.001 0.000 0.289 33 I C 0.253 176.295 176.117 -0.126 0.000 1.026 33 I CA -0.996 60.352 61.300 0.080 0.000 1.078 33 I CB 1.618 39.632 38.000 0.025 0.000 1.249 33 I HN 0.473 nan 8.210 nan 0.000 0.429 34 N N 4.420 122.952 118.700 -0.280 0.000 2.518 34 N HA 0.010 4.749 4.740 -0.001 0.000 0.266 34 N C 0.977 176.249 175.510 -0.396 0.000 1.196 34 N CA 0.290 52.939 53.050 -0.669 0.000 0.947 34 N CB 1.918 40.169 38.487 -0.393 0.000 1.098 34 N HN 0.563 nan 8.380 nan 0.000 0.450 35 V N 3.471 123.156 119.914 -0.381 0.000 2.453 35 V HA -0.258 3.861 4.120 -0.001 0.000 0.252 35 V C 2.174 178.152 176.094 -0.194 0.000 1.068 35 V CA 2.795 64.914 62.300 -0.302 0.000 1.070 35 V CB -0.669 31.072 31.823 -0.138 0.000 0.664 35 V HN 0.863 nan 8.190 nan 0.000 0.461 36 S N -0.928 114.714 115.700 -0.096 0.000 2.474 36 S HA -0.107 4.362 4.470 -0.001 0.000 0.235 36 S C 1.243 175.810 174.600 -0.054 0.000 0.997 36 S CA 1.204 59.380 58.200 -0.040 0.000 0.949 36 S CB -0.266 62.936 63.200 0.003 0.000 0.766 36 S HN 0.734 nan 8.310 nan 0.000 0.517 37 D N 0.844 121.193 120.400 -0.085 0.000 2.395 37 D HA 0.264 4.903 4.640 -0.001 0.000 0.213 37 D C 0.266 176.530 176.300 -0.059 0.000 1.110 37 D CA -0.126 53.840 54.000 -0.057 0.000 0.835 37 D CB 0.574 41.346 40.800 -0.047 0.000 0.965 37 D HN 0.291 nan 8.370 nan 0.000 0.505 38 V N 1.778 121.631 119.914 -0.102 0.000 2.763 38 V HA 0.037 4.156 4.120 -0.001 0.000 0.306 38 V C 0.141 176.226 176.094 -0.015 0.000 1.059 38 V CA -0.046 62.201 62.300 -0.089 0.000 1.138 38 V CB 1.118 32.806 31.823 -0.224 0.000 0.940 38 V HN 0.075 nan 8.190 nan 0.000 0.489 39 N N 6.542 125.252 118.700 0.017 0.000 2.511 39 N HA 0.211 4.950 4.740 -0.001 0.000 0.249 39 N C 0.675 176.224 175.510 0.066 0.000 0.971 39 N CA -0.620 52.451 53.050 0.035 0.000 0.938 39 N CB 1.258 39.761 38.487 0.028 0.000 1.131 39 N HN 0.554 nan 8.380 nan 0.000 0.505 40 I N 2.186 122.806 120.570 0.083 0.000 2.163 40 I HA -0.250 3.919 4.170 -0.001 0.000 0.243 40 I C 1.324 177.481 176.117 0.067 0.000 1.085 40 I CA 1.251 62.613 61.300 0.104 0.000 1.347 40 I CB -0.603 37.446 38.000 0.081 0.000 1.044 40 I HN 0.544 nan 8.210 nan 0.000 0.408 41 D N 0.742 121.168 120.400 0.043 0.000 2.144 41 D HA -0.178 4.461 4.640 -0.001 0.000 0.199 41 D C 2.013 178.334 176.300 0.035 0.000 0.984 41 D CA 1.084 55.102 54.000 0.030 0.000 0.834 41 D CB -0.181 40.631 40.800 0.021 0.000 0.955 41 D HN 0.514 nan 8.370 nan 0.000 0.465 42 E N 0.139 120.363 120.200 0.040 0.000 2.152 42 E HA -0.110 4.239 4.350 -0.001 0.000 0.192 42 E C 2.095 178.727 176.600 0.054 0.000 0.983 42 E CA 0.116 56.541 56.400 0.041 0.000 0.818 42 E CB 0.026 29.748 29.700 0.038 0.000 0.758 42 E HN 0.109 nan 8.360 nan 0.000 0.467 43 L N 0.951 122.218 121.223 0.073 0.000 2.044 43 L HA -0.108 4.231 4.340 -0.001 0.000 0.205 43 L C 1.994 178.912 176.870 0.081 0.000 1.075 43 L CA 1.489 56.388 54.840 0.099 0.000 0.747 43 L CB -0.290 41.864 42.059 0.158 0.000 0.903 43 L HN 0.081 nan 8.230 nan 0.000 0.435 44 L N 0.042 121.302 121.223 0.062 0.000 2.450 44 L HA -0.151 4.188 4.340 -0.001 0.000 0.224 44 L C 1.951 178.839 176.870 0.030 0.000 1.149 44 L CA 1.000 55.862 54.840 0.037 0.000 0.816 44 L CB -0.810 41.259 42.059 0.017 0.000 0.932 44 L HN 0.443 nan 8.230 nan 0.000 0.449 45 N N -0.161 118.559 118.700 0.034 0.000 2.416 45 N HA -0.091 4.648 4.740 -0.001 0.000 0.177 45 N C 0.620 176.147 175.510 0.029 0.000 1.036 45 N CA 0.365 53.431 53.050 0.026 0.000 0.901 45 N CB 0.270 38.773 38.487 0.026 0.000 0.976 45 N HN 0.137 nan 8.380 nan 0.000 0.444 46 E N 0.508 120.732 120.200 0.039 0.000 2.398 46 E HA -0.063 4.286 4.350 -0.001 0.000 0.263 46 E C 0.111 176.730 176.600 0.032 0.000 1.046 46 E CA 0.096 56.520 56.400 0.040 0.000 0.908 46 E CB 1.036 30.770 29.700 0.058 0.000 0.963 46 E HN 0.290 nan 8.360 nan 0.000 0.431 47 D N 1.530 121.945 120.400 0.025 0.000 2.183 47 D HA -0.009 4.630 4.640 -0.001 0.000 0.203 47 D C 0.070 176.381 176.300 0.019 0.000 0.969 47 D CA 0.872 54.882 54.000 0.017 0.000 0.842 47 D CB 0.337 41.142 40.800 0.009 0.000 0.957 47 D HN 0.318 nan 8.370 nan 0.000 0.484 48 I N 1.131 121.717 120.570 0.027 0.000 2.499 48 I HA 0.235 4.404 4.170 -0.001 0.000 0.288 48 I C -0.861 175.296 176.117 0.067 0.000 1.048 48 I CA -0.818 60.502 61.300 0.033 0.000 1.062 48 I CB 2.352 40.359 38.000 0.011 0.000 1.238 48 I HN -0.199 nan 8.210 nan 0.000 0.426 49 L N 6.944 128.218 121.223 0.086 0.000 2.264 49 L HA 0.529 4.868 4.340 -0.001 0.000 0.289 49 L C -0.464 176.516 176.870 0.183 0.000 1.044 49 L CA -0.441 54.483 54.840 0.141 0.000 0.807 49 L CB 0.945 43.088 42.059 0.140 0.000 1.192 49 L HN 0.452 nan 8.230 nan 0.000 0.425 50 I N 5.451 126.169 120.570 0.247 0.000 2.330 50 I HA 0.364 4.533 4.170 -0.001 0.000 0.286 50 I C -0.462 175.959 176.117 0.506 0.000 1.025 50 I CA -0.224 61.290 61.300 0.357 0.000 1.197 50 I CB 0.971 39.156 38.000 0.309 0.000 1.358 50 I HN 0.412 nan 8.210 nan 0.000 0.467 51 L N 6.005 127.530 121.223 0.502 0.000 2.341 51 L HA 0.834 5.173 4.340 -0.001 0.000 0.278 51 L C 0.251 177.199 176.870 0.130 0.000 1.005 51 L CA -0.582 54.565 54.840 0.512 0.000 0.818 51 L CB 1.939 44.398 42.059 0.667 0.000 1.259 51 L HN 0.634 nan 8.230 nan 0.000 0.418 52 G N 0.975 109.617 108.800 -0.263 0.000 2.591 52 G HA2 0.628 4.587 3.960 -0.001 0.000 0.306 52 G HA3 0.628 4.587 3.960 -0.001 0.000 0.306 52 G C -1.868 172.658 174.900 -0.624 0.000 1.334 52 G CA -0.464 43.946 45.100 -1.151 0.000 0.981 52 G HN 0.679 nan 8.290 nan 0.000 0.491 53 C N 1.669 120.672 119.300 -0.496 0.000 3.113 53 C HA 0.713 5.172 4.460 -0.001 0.000 0.376 53 C C 0.483 175.500 174.990 0.045 0.000 1.077 53 C CA -0.379 58.371 59.018 -0.447 0.000 1.253 53 C CB 0.650 27.604 27.740 -1.310 0.000 1.637 53 C HN 1.208 nan 8.230 nan 0.000 0.535 54 S N 3.788 119.515 115.700 0.045 0.000 2.608 54 S HA 0.624 5.093 4.470 -0.001 0.000 0.261 54 S C 0.270 174.500 174.600 -0.616 0.000 1.314 54 S CA 0.102 58.221 58.200 -0.134 0.000 0.992 54 S CB 0.947 64.110 63.200 -0.063 0.000 0.935 54 S HN 1.901 nan 8.310 nan 0.000 0.564 55 A N 2.471 124.500 122.820 -1.318 0.000 2.396 55 A HA 0.551 4.870 4.320 -0.001 0.000 0.279 55 A C 0.133 177.298 177.584 -0.700 0.000 1.165 55 A CA -0.434 50.647 52.037 -1.592 0.000 0.824 55 A CB -0.415 17.595 19.000 -1.650 0.000 1.100 55 A HN 0.731 nan 8.150 nan 0.000 0.516 56 M N 1.595 120.922 119.600 -0.455 0.000 2.811 56 M HA 0.430 4.909 4.480 -0.001 0.000 0.303 56 M C 1.005 177.222 176.300 -0.139 0.000 1.227 56 M CA -0.563 54.589 55.300 -0.248 0.000 0.874 56 M CB 0.802 33.258 32.600 -0.241 0.000 1.681 56 M HN 0.946 nan 8.290 nan 0.000 0.500 57 G N 1.971 110.739 108.800 -0.053 0.000 2.925 57 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.316 57 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.316 57 G C 0.168 175.085 174.900 0.028 0.000 0.265 57 G CA 0.529 45.640 45.100 0.019 0.000 1.208 57 G HN 0.839 nan 8.290 nan 0.000 0.208 58 D N 1.723 122.171 120.400 0.081 0.000 2.746 58 D HA -0.138 4.501 4.640 -0.001 0.000 0.236 58 D C 0.513 176.850 176.300 0.062 0.000 1.129 58 D CA 1.406 55.456 54.000 0.082 0.000 0.691 58 D CB -0.433 40.403 40.800 0.060 0.000 1.077 58 D HN 0.861 nan 8.370 nan 0.000 0.432 59 E N -2.686 117.535 120.200 0.036 0.000 2.271 59 E HA -0.228 4.121 4.350 -0.001 0.000 0.223 59 E C 0.227 176.899 176.600 0.118 0.000 1.223 59 E CA 1.238 57.676 56.400 0.064 0.000 0.704 59 E CB -1.831 27.937 29.700 0.114 0.000 1.194 59 E HN 0.560 nan 8.360 nan 0.000 0.375 60 V N -3.590 116.353 119.914 0.049 0.000 3.141 60 V HA 0.648 4.767 4.120 -0.001 0.000 0.312 60 V C 0.746 176.866 176.094 0.043 0.000 1.157 60 V CA -1.358 60.983 62.300 0.068 0.000 1.041 60 V CB 2.205 34.036 31.823 0.014 0.000 1.071 60 V HN 0.157 nan 8.190 nan 0.000 0.441 61 L N 1.338 122.584 121.223 0.038 0.000 2.452 61 L HA 0.338 4.677 4.340 -0.001 0.000 0.267 61 L C 0.955 177.747 176.870 -0.130 0.000 1.188 61 L CA -0.028 54.795 54.840 -0.028 0.000 0.821 61 L CB 0.427 42.473 42.059 -0.021 0.000 1.102 61 L HN 0.826 nan 8.230 nan 0.000 0.470 62 E N 1.978 122.014 120.200 -0.273 0.000 2.465 62 E HA -0.090 4.260 4.350 -0.001 0.000 0.260 62 E C 0.339 176.744 176.600 -0.325 0.000 0.980 62 E CA 0.371 56.465 56.400 -0.511 0.000 0.927 62 E CB 0.840 29.803 29.700 -1.228 0.000 0.934 62 E HN 0.564 nan 8.360 nan 0.000 0.459 63 E N 1.891 121.924 120.200 -0.279 0.000 2.122 63 E HA -0.118 4.232 4.350 -0.001 0.000 0.190 63 E C 1.849 178.369 176.600 -0.134 0.000 0.977 63 E CA 1.138 57.444 56.400 -0.158 0.000 0.820 63 E CB 0.083 29.717 29.700 -0.109 0.000 0.770 63 E HN 0.614 nan 8.360 nan 0.000 0.462 64 S N 0.295 115.893 115.700 -0.171 0.000 2.414 64 S HA -0.064 4.405 4.470 -0.001 0.000 0.227 64 S C 1.662 176.227 174.600 -0.060 0.000 1.022 64 S CA 0.888 59.033 58.200 -0.092 0.000 0.958 64 S CB 0.114 63.280 63.200 -0.057 0.000 0.797 64 S HN 0.180 nan 8.310 nan 0.000 0.493 65 E N -1.101 119.036 120.200 -0.105 0.000 2.713 65 E HA 0.280 4.629 4.350 -0.001 0.000 0.201 65 E C 1.444 178.076 176.600 0.054 0.000 0.935 65 E CA -0.004 56.396 56.400 -0.000 0.000 1.273 65 E CB -0.299 29.465 29.700 0.106 0.000 1.221 65 E HN 0.388 nan 8.360 nan 0.000 0.547 66 F N 2.856 122.717 119.950 -0.149 0.000 2.113 66 F HA -0.174 4.353 4.527 -0.001 0.000 0.297 66 F C 2.435 178.274 175.800 0.065 0.000 1.103 66 F CA 2.019 60.025 58.000 0.011 0.000 1.248 66 F CB 0.144 39.105 39.000 -0.065 0.000 0.999 66 F HN -0.038 nan 8.300 nan 0.000 0.475 67 E N 1.037 121.282 120.200 0.075 0.000 2.049 67 E HA -0.210 4.139 4.350 -0.001 0.000 0.198 67 E C -0.633 175.943 176.600 -0.041 0.000 1.007 67 E CA 2.226 58.627 56.400 0.001 0.000 0.809 67 E CB -1.633 28.058 29.700 -0.014 0.000 0.749 67 E HN 0.241 nan 8.360 nan 0.000 0.450 68 P HA -0.134 nan 4.420 nan 0.000 0.218 68 P C 1.476 178.761 177.300 -0.026 0.000 1.149 68 P CA 1.112 64.199 63.100 -0.021 0.000 0.817 68 P CB -0.307 31.392 31.700 -0.002 0.000 0.785 69 F N 1.357 121.203 119.950 -0.174 0.000 2.102 69 F HA -0.163 4.363 4.527 -0.001 0.000 0.298 69 F C 2.011 177.676 175.800 -0.224 0.000 1.105 69 F CA 1.338 59.212 58.000 -0.210 0.000 1.239 69 F CB -0.960 37.863 39.000 -0.295 0.000 0.991 69 F HN -0.305 nan 8.300 nan 0.000 0.474 70 I N 1.190 121.404 120.570 -0.593 0.000 2.226 70 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 70 I C 2.336 178.246 176.117 -0.344 0.000 1.100 70 I CA 1.393 62.370 61.300 -0.538 0.000 1.374 70 I CB -1.425 36.457 38.000 -0.196 0.000 1.057 70 I HN 0.309 nan 8.210 nan 0.000 0.413 71 E N 0.451 120.521 120.200 -0.216 0.000 2.077 71 E HA -0.272 4.078 4.350 -0.001 0.000 0.193 71 E C 2.021 178.482 176.600 -0.232 0.000 0.989 71 E CA 1.202 57.496 56.400 -0.176 0.000 0.800 71 E CB -0.215 29.430 29.700 -0.092 0.000 0.746 71 E HN 0.580 nan 8.360 nan 0.000 0.452 72 E N 1.024 121.093 120.200 -0.219 0.000 2.077 72 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 72 E C 2.296 178.754 176.600 -0.237 0.000 0.989 72 E CA 1.129 57.419 56.400 -0.183 0.000 0.800 72 E CB -0.108 29.526 29.700 -0.109 0.000 0.746 72 E HN 0.386 nan 8.360 nan 0.000 0.452 73 I N -1.048 119.308 120.570 -0.356 0.000 3.251 73 I HA -0.018 4.151 4.170 -0.001 0.000 0.277 73 I C 2.177 178.082 176.117 -0.353 0.000 1.268 73 I CA 0.735 61.837 61.300 -0.330 0.000 1.449 73 I CB -0.180 37.572 38.000 -0.413 0.000 1.083 73 I HN -0.020 nan 8.210 nan 0.000 0.464 74 S N 1.838 117.242 115.700 -0.494 0.000 2.407 74 S HA -0.263 4.207 4.470 -0.001 0.000 0.235 74 S C 1.952 176.186 174.600 -0.611 0.000 1.036 74 S CA 2.121 59.804 58.200 -0.862 0.000 1.013 74 S CB -1.600 60.847 63.200 -1.256 0.000 0.820 74 S HN 0.745 nan 8.310 nan 0.000 0.476 75 T N -1.782 112.559 114.554 -0.355 0.000 3.086 75 T HA 0.338 4.688 4.350 -0.001 0.000 0.250 75 T C 0.878 175.495 174.700 -0.137 0.000 1.074 75 T CA -0.251 61.722 62.100 -0.211 0.000 0.988 75 T CB -0.170 68.607 68.868 -0.152 0.000 0.988 75 T HN 0.547 nan 8.240 nan 0.000 0.530 76 K N 1.417 121.731 120.400 -0.143 0.000 2.537 76 K HA 0.427 4.746 4.320 -0.001 0.000 0.206 76 K C 0.852 177.410 176.600 -0.069 0.000 1.041 76 K CA -0.069 56.164 56.287 -0.090 0.000 1.090 76 K CB 0.317 32.767 32.500 -0.083 0.000 0.833 76 K HN 0.575 nan 8.250 nan 0.000 0.493 77 I N -3.594 116.933 120.570 -0.071 0.000 3.966 77 I HA 0.229 4.399 4.170 -0.001 0.000 0.324 77 I C 0.181 176.298 176.117 0.001 0.000 1.517 77 I CA -0.606 60.675 61.300 -0.032 0.000 1.117 77 I CB 0.970 38.951 38.000 -0.032 0.000 1.190 77 I HN -0.161 nan 8.210 nan 0.000 0.466 78 S N 1.804 117.503 115.700 -0.001 0.000 2.537 78 S HA 0.406 4.876 4.470 -0.001 0.000 0.286 78 S C 1.488 176.093 174.600 0.009 0.000 1.299 78 S CA 1.225 59.435 58.200 0.016 0.000 1.067 78 S CB 0.281 63.487 63.200 0.011 0.000 0.864 78 S HN 1.005 nan 8.310 nan 0.000 0.494 79 G N 4.101 112.908 108.800 0.012 0.000 2.225 79 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.254 79 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.254 79 G C 0.027 174.931 174.900 0.006 0.000 0.988 79 G CA 0.303 45.407 45.100 0.007 0.000 0.625 79 G HN 0.702 nan 8.290 nan 0.000 0.527 80 K N 1.052 121.458 120.400 0.010 0.000 2.270 80 K HA 0.357 4.676 4.320 -0.001 0.000 0.276 80 K C 0.407 177.014 176.600 0.012 0.000 1.023 80 K CA -0.237 56.057 56.287 0.012 0.000 0.955 80 K CB 0.830 33.339 32.500 0.015 0.000 0.975 80 K HN 0.185 nan 8.250 nan 0.000 0.471 81 K N 1.894 122.300 120.400 0.010 0.000 2.298 81 K HA 0.190 4.509 4.320 -0.001 0.000 0.280 81 K C -0.193 176.417 176.600 0.016 0.000 1.032 81 K CA -0.416 55.875 56.287 0.006 0.000 0.958 81 K CB 0.946 33.446 32.500 -0.001 0.000 0.978 81 K HN 0.387 nan 8.250 nan 0.000 0.472 82 V N -1.343 118.577 119.914 0.011 0.000 2.925 82 V HA 0.872 4.991 4.120 -0.001 0.000 0.311 82 V C -1.256 174.854 176.094 0.028 0.000 1.104 82 V CA -1.018 61.298 62.300 0.027 0.000 0.954 82 V CB 1.882 33.708 31.823 0.006 0.000 1.022 82 V HN 0.778 nan 8.190 nan 0.000 0.427 83 A N 4.583 127.456 122.820 0.087 0.000 2.356 83 A HA 0.924 5.244 4.320 -0.001 0.000 0.310 83 A C -0.965 176.800 177.584 0.302 0.000 1.075 83 A CA -0.711 51.426 52.037 0.167 0.000 0.746 83 A CB 1.309 20.347 19.000 0.064 0.000 1.221 83 A HN 1.089 nan 8.150 nan 0.000 0.443 84 L N 2.332 123.724 121.223 0.282 0.000 2.342 84 L HA 0.906 5.245 4.340 -0.001 0.000 0.271 84 L C -0.505 176.550 176.870 0.308 0.000 1.008 84 L CA -0.700 54.238 54.840 0.164 0.000 0.818 84 L CB 1.583 43.464 42.059 -0.297 0.000 1.296 84 L HN 0.848 nan 8.230 nan 0.000 0.427 85 F N -0.436 119.595 119.950 0.135 0.000 2.711 85 F HA 0.992 5.518 4.527 -0.002 0.000 0.313 85 F C -0.325 175.588 175.800 0.187 0.000 1.141 85 F CA -0.849 57.169 58.000 0.029 0.000 0.941 85 F CB 1.782 40.763 39.000 -0.032 0.000 1.349 85 F HN 0.620 nan 8.300 nan 0.000 0.464 86 G N 0.121 109.147 108.800 0.377 0.000 2.340 86 G HA2 0.469 4.428 3.960 -0.001 0.000 0.298 86 G HA3 0.469 4.428 3.960 -0.001 0.000 0.298 86 G C -2.186 173.023 174.900 0.515 0.000 1.498 86 G CA -0.402 44.953 45.100 0.425 0.000 0.847 86 G HN 0.923 nan 8.290 nan 0.000 0.594 87 S N -0.815 115.069 115.700 0.307 0.000 2.617 87 S HA 0.896 5.365 4.470 -0.001 0.000 0.283 87 S C -0.507 174.083 174.600 -0.017 0.000 1.189 87 S CA -0.480 57.814 58.200 0.156 0.000 1.036 87 S CB 0.763 63.973 63.200 0.016 0.000 1.014 87 S HN 1.512 nan 8.310 nan 0.000 0.522 88 Y N 0.364 120.526 120.300 -0.230 0.000 2.677 88 Y HA 0.849 5.399 4.550 0.000 0.000 0.334 88 Y C 0.410 176.101 175.900 -0.349 0.000 1.154 88 Y CA -0.640 57.166 58.100 -0.491 0.000 1.070 88 Y CB 0.592 38.730 38.460 -0.536 0.000 1.294 88 Y HN 0.626 nan 8.280 nan 0.000 0.475 89 G N 0.088 108.600 108.800 -0.479 0.000 2.727 89 G HA2 0.123 4.082 3.960 -0.001 0.000 0.212 89 G HA3 0.123 4.082 3.960 -0.001 0.000 0.212 89 G C -0.027 174.764 174.900 -0.183 0.000 2.076 89 G CA -0.125 44.730 45.100 -0.408 0.000 0.744 89 G HN 0.977 nan 8.290 nan 0.000 0.775 90 W N 1.762 123.083 121.300 0.035 0.000 2.800 90 W HA 0.503 5.161 4.660 -0.003 0.000 0.249 90 W C 1.003 177.601 176.519 0.133 0.000 1.294 90 W CA -0.341 57.043 57.345 0.065 0.000 1.402 90 W CB -0.530 28.947 29.460 0.029 0.000 1.126 90 W HN 0.368 nan 8.180 nan 0.000 0.652 91 G N 1.455 110.244 108.800 -0.018 0.000 2.494 91 G HA2 0.267 4.227 3.960 -0.001 0.000 0.270 91 G HA3 0.267 4.227 3.960 -0.001 0.000 0.270 91 G C -0.327 174.671 174.900 0.164 0.000 1.423 91 G CA 0.224 45.380 45.100 0.094 0.000 1.055 91 G HN 0.210 nan 8.290 nan 0.000 0.536 92 D N -3.749 116.663 120.400 0.019 0.000 2.620 92 D HA 0.338 4.977 4.640 -0.001 0.000 0.260 92 D C 1.044 177.202 176.300 -0.236 0.000 1.367 92 D CA 0.455 54.415 54.000 -0.066 0.000 0.805 92 D CB 0.122 40.939 40.800 0.027 0.000 1.096 92 D HN 1.232 nan 8.370 nan 0.000 0.488 93 G N 0.947 109.592 108.800 -0.258 0.000 2.154 93 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.186 93 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.186 93 G C 1.025 175.914 174.900 -0.019 0.000 1.000 93 G CA 0.296 45.306 45.100 -0.151 0.000 0.664 93 G HN 0.372 nan 8.290 nan 0.000 0.513 94 K N 0.625 121.072 120.400 0.079 0.000 2.032 94 K HA -0.106 4.214 4.320 -0.001 0.000 0.209 94 K C 2.119 178.787 176.600 0.112 0.000 1.048 94 K CA 2.512 58.843 56.287 0.072 0.000 0.927 94 K CB -0.749 31.802 32.500 0.085 0.000 0.712 94 K HN 0.875 nan 8.250 nan 0.000 0.441 95 W N -0.134 121.119 121.300 -0.078 0.000 2.350 95 W HA -0.199 4.460 4.660 -0.001 0.000 0.289 95 W C 1.704 178.229 176.519 0.010 0.000 1.215 95 W CA 1.160 58.474 57.345 -0.051 0.000 1.236 95 W CB -0.424 28.985 29.460 -0.086 0.000 1.130 95 W HN 0.143 nan 8.180 nan 0.000 0.541 96 M N 1.537 120.574 119.600 -0.938 0.000 2.236 96 M HA 0.066 4.546 4.480 -0.001 0.000 0.266 96 M C 2.217 178.287 176.300 -0.384 0.000 1.070 96 M CA 1.598 56.305 55.300 -0.988 0.000 1.137 96 M CB -0.599 31.225 32.600 -1.293 0.000 1.378 96 M HN 0.006 nan 8.290 nan 0.000 0.426 97 R N 0.033 120.376 120.500 -0.262 0.000 2.081 97 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 97 R C 1.600 177.843 176.300 -0.094 0.000 1.131 97 R CA 1.668 57.680 56.100 -0.146 0.000 0.960 97 R CB -0.616 29.627 30.300 -0.095 0.000 0.856 97 R HN 0.410 nan 8.270 nan 0.000 0.436 98 D N 0.089 120.454 120.400 -0.059 0.000 2.144 98 D HA -0.148 4.492 4.640 -0.001 0.000 0.200 98 D C 1.567 177.892 176.300 0.042 0.000 0.978 98 D CA 0.781 54.775 54.000 -0.010 0.000 0.833 98 D CB -0.265 40.548 40.800 0.022 0.000 0.961 98 D HN 0.041 nan 8.370 nan 0.000 0.470 99 F N 2.020 121.864 119.950 -0.178 0.000 2.134 99 F HA -0.121 4.405 4.527 -0.002 0.000 0.299 99 F C 2.217 177.935 175.800 -0.137 0.000 1.097 99 F CA 1.279 59.192 58.000 -0.146 0.000 1.264 99 F CB -0.447 38.420 39.000 -0.222 0.000 1.001 99 F HN -0.017 nan 8.300 nan 0.000 0.479 100 E N 0.025 120.152 120.200 -0.123 0.000 2.047 100 E HA -0.264 4.086 4.350 -0.001 0.000 0.191 100 E C 2.275 178.787 176.600 -0.146 0.000 0.987 100 E CA 1.332 57.609 56.400 -0.206 0.000 0.799 100 E CB -0.444 29.150 29.700 -0.177 0.000 0.752 100 E HN 0.594 nan 8.360 nan 0.000 0.449 101 E N 0.763 120.900 120.200 -0.106 0.000 2.085 101 E HA -0.282 4.067 4.350 -0.001 0.000 0.194 101 E C 2.303 178.809 176.600 -0.156 0.000 0.994 101 E CA 1.094 57.431 56.400 -0.105 0.000 0.801 101 E CB -0.124 29.529 29.700 -0.078 0.000 0.743 101 E HN 0.142 nan 8.360 nan 0.000 0.453 102 R N -0.322 120.081 120.500 -0.162 0.000 2.080 102 R HA -0.158 4.182 4.340 -0.001 0.000 0.236 102 R C 2.378 178.343 176.300 -0.558 0.000 1.137 102 R CA 1.958 57.857 56.100 -0.334 0.000 0.943 102 R CB -0.119 30.090 30.300 -0.152 0.000 0.846 102 R HN 0.242 nan 8.270 nan 0.000 0.431 103 M N 0.970 120.399 119.600 -0.285 0.000 2.159 103 M HA -0.132 4.347 4.480 -0.001 0.000 0.263 103 M C 1.776 177.999 176.300 -0.128 0.000 1.063 103 M CA 1.288 56.489 55.300 -0.166 0.000 1.110 103 M CB -1.340 31.175 32.600 -0.142 0.000 1.374 103 M HN 0.208 nan 8.290 nan 0.000 0.411 104 N N 0.628 119.242 118.700 -0.145 0.000 2.120 104 N HA -0.089 4.650 4.740 -0.001 0.000 0.188 104 N C 1.807 177.266 175.510 -0.085 0.000 1.024 104 N CA 1.682 54.677 53.050 -0.091 0.000 0.852 104 N CB -0.430 38.005 38.487 -0.087 0.000 1.003 104 N HN 0.467 nan 8.380 nan 0.000 0.424 105 G N -0.780 107.921 108.800 -0.165 0.000 2.471 105 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.219 105 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.219 105 G C 0.779 175.672 174.900 -0.012 0.000 1.125 105 G CA 0.351 45.371 45.100 -0.133 0.000 0.775 105 G HN 0.313 nan 8.290 nan 0.000 0.548 106 Y N 0.111 120.401 120.300 -0.017 0.000 2.490 106 Y HA 0.322 4.871 4.550 -0.001 0.000 0.281 106 Y C 2.099 177.984 175.900 -0.024 0.000 1.174 106 Y CA -0.714 57.372 58.100 -0.022 0.000 1.295 106 Y CB -0.080 38.363 38.460 -0.028 0.000 1.062 106 Y HN 0.271 nan 8.280 nan 0.000 0.522 107 G N -0.941 107.924 108.800 0.109 0.000 2.131 107 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.223 107 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.223 107 G C 0.068 174.992 174.900 0.040 0.000 0.990 107 G CA -0.152 44.981 45.100 0.055 0.000 0.671 107 G HN 0.280 nan 8.290 nan 0.000 0.521 108 C N 0.067 119.393 119.300 0.044 0.000 2.534 108 C HA 0.610 5.069 4.460 -0.001 0.000 0.385 108 C C 1.130 176.118 174.990 -0.003 0.000 1.264 108 C CA -0.625 58.407 59.018 0.023 0.000 2.342 108 C CB 1.346 29.101 27.740 0.026 0.000 2.564 108 C HN 0.405 nan 8.230 nan 0.000 0.603 109 V N 3.329 123.240 119.914 -0.006 0.000 2.318 109 V HA 0.185 4.304 4.120 -0.001 0.000 0.271 109 V C 0.061 176.143 176.094 -0.020 0.000 1.030 109 V CA -0.209 62.083 62.300 -0.013 0.000 0.844 109 V CB 0.987 32.804 31.823 -0.009 0.000 1.015 109 V HN 0.704 nan 8.190 nan 0.000 0.460 110 V N 6.772 126.667 119.914 -0.032 0.000 2.387 110 V HA 0.028 4.148 4.120 -0.001 0.000 0.260 110 V C 1.331 177.415 176.094 -0.018 0.000 1.054 110 V CA 0.375 62.653 62.300 -0.036 0.000 0.967 110 V CB 1.186 32.972 31.823 -0.063 0.000 1.036 110 V HN 0.851 nan 8.190 nan 0.000 0.481 111 V N 1.405 121.312 119.914 -0.012 0.000 2.809 111 V HA 0.174 4.293 4.120 -0.001 0.000 0.256 111 V C 0.677 176.766 176.094 -0.009 0.000 1.080 111 V CA 1.100 63.390 62.300 -0.017 0.000 1.102 111 V CB -0.332 31.471 31.823 -0.034 0.000 0.705 111 V HN 0.762 nan 8.190 nan 0.000 0.475 112 E N -0.353 119.864 120.200 0.028 0.000 2.429 112 E HA 0.417 4.767 4.350 -0.001 0.000 0.276 112 E C -0.781 175.901 176.600 0.136 0.000 0.953 112 E CA -0.556 55.894 56.400 0.084 0.000 0.787 112 E CB 1.734 31.494 29.700 0.100 0.000 1.307 112 E HN 0.187 nan 8.360 nan 0.000 0.458 113 T N 3.157 117.793 114.554 0.137 0.000 2.902 113 T HA 0.193 4.543 4.350 -0.001 0.000 0.301 113 T C -2.264 172.504 174.700 0.113 0.000 1.012 113 T CA -0.672 61.477 62.100 0.082 0.000 1.151 113 T CB 0.131 69.032 68.868 0.054 0.000 0.946 113 T HN 0.029 nan 8.240 nan 0.000 0.542 114 P HA 0.117 nan 4.420 nan 0.000 0.266 114 P C -0.664 176.522 177.300 -0.190 0.000 1.195 114 P CA -0.511 62.554 63.100 -0.057 0.000 0.768 114 P CB 0.383 31.996 31.700 -0.145 0.000 0.838 115 L N 5.872 126.832 121.223 -0.440 0.000 2.260 115 L HA 0.459 4.798 4.340 -0.001 0.000 0.289 115 L C -0.419 176.366 176.870 -0.141 0.000 1.057 115 L CA -0.160 54.385 54.840 -0.493 0.000 0.811 115 L CB -0.334 41.027 42.059 -1.164 0.000 1.184 115 L HN 0.243 nan 8.230 nan 0.000 0.429 116 I N 3.659 124.225 120.570 -0.008 0.000 2.498 116 I HA 0.759 4.928 4.170 -0.001 0.000 0.290 116 I C -1.285 175.032 176.117 0.334 0.000 1.032 116 I CA -0.833 60.609 61.300 0.236 0.000 1.073 116 I CB 2.032 40.132 38.000 0.166 0.000 1.251 116 I HN 0.263 nan 8.210 nan 0.000 0.426 117 V N 5.151 125.277 119.914 0.353 0.000 2.656 117 V HA 0.338 4.457 4.120 -0.001 0.000 0.307 117 V C -0.231 175.790 176.094 -0.121 0.000 1.051 117 V CA -0.500 61.881 62.300 0.136 0.000 0.893 117 V CB 1.900 33.755 31.823 0.052 0.000 0.999 117 V HN 0.874 nan 8.190 nan 0.000 0.426 118 Q N 4.893 124.472 119.800 -0.369 0.000 2.295 118 Q HA 0.270 4.609 4.340 -0.001 0.000 0.259 118 Q C 0.441 176.239 176.000 -0.336 0.000 0.976 118 Q CA 0.114 55.503 55.803 -0.690 0.000 0.923 118 Q CB 0.375 28.761 28.738 -0.586 0.000 1.185 118 Q HN 0.867 nan 8.270 nan 0.000 0.410 119 N N 1.903 120.413 118.700 -0.316 0.000 1.324 119 N HA -0.314 4.425 4.740 -0.001 0.000 0.111 119 N C -0.406 175.036 175.510 -0.113 0.000 0.839 119 N CA 1.199 54.144 53.050 -0.174 0.000 0.856 119 N CB -0.616 37.792 38.487 -0.131 0.000 0.936 119 N HN 0.817 nan 8.380 nan 0.000 0.657 120 E N 2.539 122.691 120.200 -0.080 0.000 2.360 120 E HA 0.084 4.433 4.350 -0.001 0.000 0.269 120 E C -1.505 175.062 176.600 -0.055 0.000 1.022 120 E CA -1.254 55.111 56.400 -0.059 0.000 0.887 120 E CB 0.686 30.357 29.700 -0.048 0.000 0.990 120 E HN 0.136 nan 8.360 nan 0.000 0.426 121 P HA -0.250 nan 4.420 nan 0.000 0.214 121 P C 0.332 177.612 177.300 -0.033 0.000 1.172 121 P CA 1.777 64.856 63.100 -0.035 0.000 0.925 121 P CB 0.102 31.783 31.700 -0.031 0.000 0.793 122 D N -2.458 117.924 120.400 -0.031 0.000 4.259 122 D HA -0.266 4.373 4.640 -0.001 0.000 0.150 122 D C 1.439 177.727 176.300 -0.019 0.000 0.731 122 D CA 2.114 56.099 54.000 -0.025 0.000 1.138 122 D CB -1.613 39.171 40.800 -0.027 0.000 0.540 122 D HN 0.068 nan 8.370 nan 0.000 0.507 123 E N -0.067 120.123 120.200 -0.017 0.000 2.204 123 E HA 0.007 4.356 4.350 -0.001 0.000 0.195 123 E C 1.696 178.291 176.600 -0.009 0.000 0.990 123 E CA 1.260 57.654 56.400 -0.011 0.000 0.821 123 E CB -0.420 29.275 29.700 -0.008 0.000 0.750 123 E HN 0.473 nan 8.360 nan 0.000 0.477 124 A N 0.826 123.639 122.820 -0.012 0.000 2.302 124 A HA 0.001 4.320 4.320 -0.001 0.000 0.219 124 A C 1.701 179.278 177.584 -0.011 0.000 1.243 124 A CA 0.007 52.040 52.037 -0.008 0.000 0.856 124 A CB -0.218 18.777 19.000 -0.007 0.000 0.893 124 A HN 0.114 nan 8.150 nan 0.000 0.491 125 E N -0.620 119.571 120.200 -0.014 0.000 2.058 125 E HA -0.279 4.070 4.350 -0.001 0.000 0.194 125 E C 2.019 178.612 176.600 -0.012 0.000 0.997 125 E CA 1.537 57.926 56.400 -0.018 0.000 0.801 125 E CB -0.040 29.649 29.700 -0.020 0.000 0.746 125 E HN 0.666 nan 8.360 nan 0.000 0.450 126 Q N 1.078 120.875 119.800 -0.005 0.000 2.124 126 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 126 Q C 1.413 177.420 176.000 0.011 0.000 0.977 126 Q CA 1.548 57.352 55.803 0.002 0.000 0.850 126 Q CB -0.034 28.706 28.738 0.003 0.000 0.901 126 Q HN 0.195 nan 8.270 nan 0.000 0.429 127 D N -0.969 119.438 120.400 0.012 0.000 2.149 127 D HA -0.163 4.476 4.640 -0.001 0.000 0.198 127 D C 1.820 178.142 176.300 0.035 0.000 0.990 127 D CA 1.312 55.326 54.000 0.024 0.000 0.839 127 D CB -0.462 40.344 40.800 0.011 0.000 0.948 127 D HN 0.336 nan 8.370 nan 0.000 0.460 128 C N 0.562 119.866 119.300 0.006 0.000 2.453 128 C HA -0.047 4.412 4.460 -0.001 0.000 0.277 128 C C 2.891 177.901 174.990 0.034 0.000 1.262 128 C CA -0.076 58.941 59.018 -0.003 0.000 1.718 128 C CB -0.948 26.764 27.740 -0.048 0.000 2.031 128 C HN 0.332 nan 8.230 nan 0.000 0.480 129 I N 0.969 121.546 120.570 0.012 0.000 2.163 129 I HA -0.205 3.964 4.170 -0.001 0.000 0.243 129 I C 2.563 178.697 176.117 0.028 0.000 1.085 129 I CA 1.448 62.752 61.300 0.007 0.000 1.347 129 I CB -0.590 37.408 38.000 -0.003 0.000 1.044 129 I HN 0.362 nan 8.210 nan 0.000 0.408 130 E N 0.362 120.591 120.200 0.048 0.000 2.153 130 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 130 E C 1.981 178.637 176.600 0.092 0.000 0.988 130 E CA 1.169 57.602 56.400 0.055 0.000 0.811 130 E CB -0.421 29.311 29.700 0.055 0.000 0.746 130 E HN 0.448 nan 8.360 nan 0.000 0.466 131 F N 1.442 121.367 119.950 -0.042 0.000 2.134 131 F HA -0.050 4.476 4.527 -0.001 0.000 0.299 131 F C 2.219 177.987 175.800 -0.053 0.000 1.097 131 F CA 1.724 59.697 58.000 -0.043 0.000 1.264 131 F CB -0.588 38.378 39.000 -0.057 0.000 1.001 131 F HN 0.015 nan 8.300 nan 0.000 0.479 132 G N 0.255 109.037 108.800 -0.030 0.000 2.418 132 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 132 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 132 G C 1.774 176.600 174.900 -0.124 0.000 1.158 132 G CA 0.804 45.829 45.100 -0.125 0.000 0.771 132 G HN 0.342 nan 8.290 nan 0.000 0.545 133 K N 0.366 120.724 120.400 -0.070 0.000 2.097 133 K HA -0.035 4.284 4.320 -0.001 0.000 0.206 133 K C 2.532 179.084 176.600 -0.081 0.000 1.049 133 K CA 1.035 57.287 56.287 -0.058 0.000 0.933 133 K CB -0.117 32.366 32.500 -0.028 0.000 0.717 133 K HN 0.227 nan 8.250 nan 0.000 0.442 134 K N 0.825 121.162 120.400 -0.106 0.000 2.026 134 K HA -0.084 4.235 4.320 -0.001 0.000 0.208 134 K C 2.116 178.617 176.600 -0.164 0.000 1.048 134 K CA 1.228 57.444 56.287 -0.119 0.000 0.929 134 K CB -0.140 32.290 32.500 -0.117 0.000 0.713 134 K HN 0.090 nan 8.250 nan 0.000 0.439 135 I N 0.947 121.360 120.570 -0.261 0.000 2.226 135 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 135 I C 2.425 178.463 176.117 -0.131 0.000 1.100 135 I CA 1.092 62.251 61.300 -0.235 0.000 1.374 135 I CB -0.349 37.464 38.000 -0.311 0.000 1.057 135 I HN 0.142 nan 8.210 nan 0.000 0.413 136 A N 0.616 123.370 122.820 -0.109 0.000 2.015 136 A HA -0.035 4.284 4.320 -0.001 0.000 0.219 136 A C 2.427 179.980 177.584 -0.053 0.000 1.163 136 A CA 1.523 53.520 52.037 -0.067 0.000 0.646 136 A CB -0.596 18.371 19.000 -0.055 0.000 0.806 136 A HN 0.430 nan 8.150 nan 0.000 0.448 137 A N -0.514 122.271 122.820 -0.058 0.000 2.167 137 A HA 0.282 4.601 4.320 -0.001 0.000 0.214 137 A C 1.145 178.706 177.584 -0.039 0.000 1.151 137 A CA 0.060 52.072 52.037 -0.043 0.000 0.735 137 A CB -0.406 18.570 19.000 -0.040 0.000 0.802 137 A HN 0.495 nan 8.150 nan 0.000 0.467 138 I N 0.000 120.541 120.570 -0.048 0.000 2.984 138 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 138 I CA 0.000 61.276 61.300 -0.039 0.000 1.566 138 I CB 0.000 37.971 38.000 -0.047 0.000 1.214 138 I HN 0.000 nan 8.210 nan 0.000 0.494