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 4nll_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIVYWSGTG NTEKMAELIA KGIIESGKDV NTINVSDVNI DELLNEDILI DATA SEQUENCE LGCSAMDDEV LEESEFEPFI EEISTKISGK KVALFGSYGW GDGKWMRDFE DATA SEQUENCE ERMNGYGCVV VETPLIVQNE PDEAEQDCIE FGKKIANI 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 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 K N 1.029 121.476 120.400 0.078 0.000 2.464 2 K HA 0.791 5.110 4.320 -0.001 0.000 0.253 2 K C -1.774 174.921 176.600 0.158 0.000 0.933 2 K CA -0.534 55.817 56.287 0.107 0.000 0.801 2 K CB 2.780 35.341 32.500 0.102 0.000 1.271 2 K HN 0.486 nan 8.250 nan 0.000 0.430 3 I N 2.707 123.395 120.570 0.197 0.000 2.389 3 I HA 0.319 4.488 4.170 -0.001 0.000 0.288 3 I C -0.820 175.515 176.117 0.364 0.000 0.999 3 I CA -1.115 60.370 61.300 0.309 0.000 1.129 3 I CB 1.824 39.997 38.000 0.288 0.000 1.288 3 I HN 0.171 nan 8.210 nan 0.000 0.444 4 V N 7.414 127.565 119.914 0.395 0.000 2.459 4 V HA 0.540 4.659 4.120 -0.001 0.000 0.295 4 V C -0.857 175.498 176.094 0.434 0.000 1.029 4 V CA -0.586 61.877 62.300 0.270 0.000 0.874 4 V CB 1.493 33.392 31.823 0.126 0.000 0.985 4 V HN 0.674 nan 8.190 nan 0.000 0.438 5 Y N 2.212 122.673 120.300 0.269 0.000 2.670 5 Y HA 0.778 5.328 4.550 -0.001 0.000 0.334 5 Y C -1.645 174.400 175.900 0.241 0.000 1.185 5 Y CA -1.915 56.330 58.100 0.240 0.000 1.053 5 Y CB 1.353 39.933 38.460 0.200 0.000 1.298 5 Y HN 0.628 nan 8.280 nan 0.000 0.459 6 W N 1.853 123.180 121.300 0.045 0.000 2.785 6 W HA 0.746 5.405 4.660 -0.001 0.000 0.333 6 W C -1.505 175.086 176.519 0.120 0.000 1.062 6 W CA -0.720 56.633 57.345 0.014 0.000 1.233 6 W CB 2.318 31.780 29.460 0.004 0.000 1.413 6 W HN 0.738 nan 8.180 nan 0.000 0.489 7 S N 3.128 118.384 115.700 -0.739 0.000 2.614 7 S HA 0.462 4.931 4.470 -0.001 0.000 0.275 7 S C 0.384 174.283 174.600 -1.169 0.000 1.161 7 S CA 0.002 57.828 58.200 -0.625 0.000 0.969 7 S CB 1.120 64.235 63.200 -0.141 0.000 1.059 7 S HN 0.859 nan 8.310 nan 0.000 0.482 8 G N 1.530 109.748 108.800 -0.969 0.000 2.539 8 G HA2 0.083 4.042 3.960 -0.001 0.000 0.215 8 G HA3 0.083 4.042 3.960 -0.001 0.000 0.215 8 G C 1.033 175.792 174.900 -0.236 0.000 1.141 8 G CA 1.019 45.767 45.100 -0.586 0.000 0.806 8 G HN 0.936 nan 8.290 nan 0.000 0.533 9 T N -4.859 109.590 114.554 -0.174 0.000 3.058 9 T HA 0.437 4.786 4.350 -0.001 0.000 0.278 9 T C 1.519 176.161 174.700 -0.097 0.000 0.974 9 T CA 0.878 62.918 62.100 -0.100 0.000 0.893 9 T CB 0.694 69.531 68.868 -0.053 0.000 1.138 9 T HN 1.303 nan 8.240 nan 0.000 0.529 10 G N 1.576 110.302 108.800 -0.124 0.000 2.184 10 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.206 10 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.206 10 G C 0.718 175.568 174.900 -0.084 0.000 0.995 10 G CA 0.267 45.309 45.100 -0.097 0.000 0.651 10 G HN 0.544 nan 8.290 nan 0.000 0.511 11 N N 0.087 118.743 118.700 -0.074 0.000 2.080 11 N HA -0.056 4.683 4.740 -0.001 0.000 0.189 11 N C 2.147 177.642 175.510 -0.024 0.000 1.036 11 N CA 1.731 54.751 53.050 -0.051 0.000 0.846 11 N CB -0.191 38.264 38.487 -0.054 0.000 1.015 11 N HN 0.337 nan 8.380 nan 0.000 0.423 12 T N 0.630 115.179 114.554 -0.008 0.000 2.867 12 T HA -0.143 4.206 4.350 -0.001 0.000 0.268 12 T C 1.656 176.330 174.700 -0.042 0.000 1.057 12 T CA 0.897 63.037 62.100 0.068 0.000 1.136 12 T CB -0.172 68.745 68.868 0.082 0.000 0.874 12 T HN 0.335 nan 8.240 nan 0.000 0.466 13 E N 1.031 121.110 120.200 -0.201 0.000 2.077 13 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 13 E C 2.170 178.580 176.600 -0.315 0.000 0.989 13 E CA 1.268 57.364 56.400 -0.507 0.000 0.800 13 E CB -0.030 29.514 29.700 -0.261 0.000 0.746 13 E HN 0.245 nan 8.360 nan 0.000 0.452 14 K N 0.340 120.648 120.400 -0.154 0.000 2.097 14 K HA -0.119 4.200 4.320 -0.001 0.000 0.206 14 K C 2.033 178.580 176.600 -0.089 0.000 1.049 14 K CA 1.641 57.866 56.287 -0.103 0.000 0.933 14 K CB -0.124 32.336 32.500 -0.065 0.000 0.717 14 K HN 0.169 nan 8.250 nan 0.000 0.442 15 M N -0.236 119.337 119.600 -0.045 0.000 2.117 15 M HA -0.125 4.354 4.480 -0.001 0.000 0.262 15 M C 2.260 178.464 176.300 -0.160 0.000 1.065 15 M CA 1.717 56.996 55.300 -0.035 0.000 1.114 15 M CB -0.415 32.264 32.600 0.132 0.000 1.361 15 M HN 0.302 nan 8.290 nan 0.000 0.408 16 A N 0.491 123.230 122.820 -0.136 0.000 1.883 16 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 16 A C 1.917 179.400 177.584 -0.169 0.000 1.186 16 A CA 1.986 53.900 52.037 -0.204 0.000 0.624 16 A CB -0.785 18.063 19.000 -0.253 0.000 0.822 16 A HN 0.555 nan 8.150 nan 0.000 0.444 17 E N -0.320 119.788 120.200 -0.154 0.000 2.077 17 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 17 E C 1.960 178.514 176.600 -0.077 0.000 0.989 17 E CA 1.263 57.606 56.400 -0.094 0.000 0.800 17 E CB -0.293 29.356 29.700 -0.084 0.000 0.746 17 E HN 0.647 nan 8.360 nan 0.000 0.452 18 L N 0.490 121.661 121.223 -0.086 0.000 2.109 18 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 18 L C 2.406 179.235 176.870 -0.067 0.000 1.086 18 L CA 0.767 55.569 54.840 -0.064 0.000 0.760 18 L CB -0.271 41.755 42.059 -0.054 0.000 0.910 18 L HN 0.143 nan 8.230 nan 0.000 0.437 19 I N -0.020 120.483 120.570 -0.112 0.000 2.226 19 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 19 I C 2.789 178.856 176.117 -0.082 0.000 1.100 19 I CA 1.154 62.390 61.300 -0.106 0.000 1.374 19 I CB -0.438 37.426 38.000 -0.227 0.000 1.057 19 I HN 0.198 nan 8.210 nan 0.000 0.413 20 A N 0.707 123.482 122.820 -0.075 0.000 1.902 20 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 20 A C 2.385 179.951 177.584 -0.032 0.000 1.181 20 A CA 1.911 53.925 52.037 -0.039 0.000 0.623 20 A CB -0.526 18.463 19.000 -0.018 0.000 0.818 20 A HN 0.369 nan 8.150 nan 0.000 0.443 21 K N -0.560 119.820 120.400 -0.034 0.000 2.057 21 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 21 K C 2.004 178.589 176.600 -0.024 0.000 1.049 21 K CA 1.500 57.772 56.287 -0.025 0.000 0.931 21 K CB -0.543 31.942 32.500 -0.025 0.000 0.714 21 K HN 0.376 nan 8.250 nan 0.000 0.440 22 G N 1.249 110.032 108.800 -0.029 0.000 2.418 22 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.217 22 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.217 22 G C 1.500 176.380 174.900 -0.034 0.000 1.158 22 G CA 0.881 45.965 45.100 -0.028 0.000 0.771 22 G HN 0.269 nan 8.290 nan 0.000 0.545 23 I N 0.452 120.996 120.570 -0.042 0.000 2.179 23 I HA -0.134 4.035 4.170 -0.001 0.000 0.242 23 I C 2.656 178.757 176.117 -0.026 0.000 1.088 23 I CA 0.845 62.120 61.300 -0.041 0.000 1.357 23 I CB -0.184 37.791 38.000 -0.042 0.000 1.051 23 I HN 0.143 nan 8.210 nan 0.000 0.409 24 I N 0.529 121.087 120.570 -0.020 0.000 2.226 24 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 24 I C 2.385 178.494 176.117 -0.013 0.000 1.100 24 I CA 1.469 62.761 61.300 -0.013 0.000 1.374 24 I CB -0.395 37.599 38.000 -0.010 0.000 1.057 24 I HN 0.237 nan 8.210 nan 0.000 0.413 25 E N 0.301 120.492 120.200 -0.015 0.000 2.204 25 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 25 E C 2.002 178.594 176.600 -0.014 0.000 0.990 25 E CA 1.136 57.528 56.400 -0.013 0.000 0.821 25 E CB -0.041 29.651 29.700 -0.013 0.000 0.750 25 E HN 0.353 nan 8.360 nan 0.000 0.477 26 S N -0.839 114.850 115.700 -0.018 0.000 2.603 26 S HA 0.090 4.559 4.470 -0.001 0.000 0.220 26 S C 1.219 175.810 174.600 -0.015 0.000 0.967 26 S CA 0.573 58.762 58.200 -0.019 0.000 0.920 26 S CB 0.601 63.785 63.200 -0.026 0.000 0.773 26 S HN 0.526 nan 8.310 nan 0.000 0.529 27 G N 1.337 110.130 108.800 -0.013 0.000 2.159 27 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.227 27 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.227 27 G C -0.153 174.742 174.900 -0.009 0.000 0.986 27 G CA -0.323 44.771 45.100 -0.010 0.000 0.651 27 G HN 0.459 nan 8.290 nan 0.000 0.523 28 K N 0.048 120.442 120.400 -0.011 0.000 2.221 28 K HA 0.562 4.881 4.320 -0.001 0.000 0.243 28 K C -0.970 175.626 176.600 -0.005 0.000 0.968 28 K CA -0.884 55.398 56.287 -0.009 0.000 0.846 28 K CB 1.611 34.103 32.500 -0.013 0.000 1.141 28 K HN 0.108 nan 8.250 nan 0.000 0.434 29 D N 0.725 121.125 120.400 -0.000 0.000 2.225 29 D HA 0.413 5.052 4.640 -0.001 0.000 0.249 29 D C -1.596 174.709 176.300 0.009 0.000 1.052 29 D CA -0.424 53.579 54.000 0.005 0.000 0.909 29 D CB 1.423 42.227 40.800 0.008 0.000 1.186 29 D HN 0.170 nan 8.370 nan 0.000 0.431 30 V N 2.771 122.693 119.914 0.014 0.000 2.969 30 V HA 0.491 4.610 4.120 -0.001 0.000 0.304 30 V C -1.702 174.413 176.094 0.036 0.000 1.192 30 V CA -0.696 61.619 62.300 0.025 0.000 0.962 30 V CB 2.054 33.888 31.823 0.017 0.000 1.045 30 V HN 0.752 nan 8.190 nan 0.000 0.428 31 N N 2.195 120.926 118.700 0.053 0.000 2.314 31 N HA 0.700 5.439 4.740 -0.001 0.000 0.294 31 N C -0.974 174.596 175.510 0.100 0.000 1.029 31 N CA -0.556 52.532 53.050 0.064 0.000 0.845 31 N CB 2.127 40.648 38.487 0.056 0.000 1.321 31 N HN 0.824 nan 8.380 nan 0.000 0.481 32 T N -0.463 114.164 114.554 0.122 0.000 2.795 32 T HA 0.681 5.031 4.350 -0.001 0.000 0.282 32 T C -0.209 174.618 174.700 0.212 0.000 0.980 32 T CA -0.578 61.648 62.100 0.211 0.000 1.012 32 T CB 0.213 69.213 68.868 0.220 0.000 0.936 32 T HN 0.294 nan 8.240 nan 0.000 0.457 33 I N 3.106 123.800 120.570 0.206 0.000 2.499 33 I HA 0.348 4.517 4.170 -0.001 0.000 0.288 33 I C 0.148 176.146 176.117 -0.200 0.000 1.048 33 I CA -1.023 60.300 61.300 0.039 0.000 1.062 33 I CB 1.958 39.960 38.000 0.004 0.000 1.238 33 I HN 0.676 nan 8.210 nan 0.000 0.426 34 N N 4.041 122.538 118.700 -0.339 0.000 2.518 34 N HA 0.032 4.771 4.740 -0.001 0.000 0.266 34 N C 1.028 176.309 175.510 -0.382 0.000 1.196 34 N CA 0.213 52.862 53.050 -0.668 0.000 0.947 34 N CB 1.982 40.227 38.487 -0.403 0.000 1.098 34 N HN 0.576 nan 8.380 nan 0.000 0.450 35 V N 3.381 123.091 119.914 -0.339 0.000 2.546 35 V HA -0.263 3.857 4.120 -0.001 0.000 0.254 35 V C 2.181 178.152 176.094 -0.204 0.000 1.076 35 V CA 2.741 64.863 62.300 -0.296 0.000 1.087 35 V CB -0.608 31.145 31.823 -0.117 0.000 0.674 35 V HN 0.852 nan 8.190 nan 0.000 0.470 36 S N -0.860 114.781 115.700 -0.098 0.000 2.447 36 S HA -0.115 4.354 4.470 -0.001 0.000 0.233 36 S C 1.343 175.904 174.600 -0.066 0.000 1.006 36 S CA 1.201 59.372 58.200 -0.048 0.000 0.957 36 S CB -0.278 62.921 63.200 -0.001 0.000 0.773 36 S HN 0.722 nan 8.310 nan 0.000 0.507 37 D N 0.944 121.288 120.400 -0.093 0.000 2.369 37 D HA 0.257 4.896 4.640 -0.001 0.000 0.211 37 D C 0.242 176.499 176.300 -0.071 0.000 1.077 37 D CA -0.041 53.919 54.000 -0.067 0.000 0.842 37 D CB 0.511 41.278 40.800 -0.054 0.000 0.947 37 D HN 0.289 nan 8.370 nan 0.000 0.509 38 V N 1.677 121.520 119.914 -0.119 0.000 2.715 38 V HA 0.087 4.206 4.120 -0.001 0.000 0.299 38 V C 0.094 176.164 176.094 -0.038 0.000 1.054 38 V CA -0.394 61.842 62.300 -0.106 0.000 1.077 38 V CB 1.381 33.059 31.823 -0.241 0.000 0.972 38 V HN 0.055 nan 8.190 nan 0.000 0.484 39 N N 6.492 125.192 118.700 0.000 0.000 2.444 39 N HA 0.187 4.927 4.740 -0.001 0.000 0.262 39 N C 0.797 176.340 175.510 0.056 0.000 0.974 39 N CA -0.651 52.413 53.050 0.024 0.000 0.933 39 N CB 1.332 39.831 38.487 0.020 0.000 1.137 39 N HN 0.579 nan 8.380 nan 0.000 0.498 40 I N 2.611 123.227 120.570 0.077 0.000 2.127 40 I HA -0.271 3.898 4.170 -0.001 0.000 0.241 40 I C 1.526 177.682 176.117 0.065 0.000 1.075 40 I CA 1.287 62.650 61.300 0.103 0.000 1.334 40 I CB -0.812 37.240 38.000 0.087 0.000 1.040 40 I HN 0.575 nan 8.210 nan 0.000 0.405 41 D N 0.827 121.252 120.400 0.041 0.000 2.158 41 D HA -0.219 4.420 4.640 -0.001 0.000 0.197 41 D C 1.989 178.308 176.300 0.032 0.000 0.995 41 D CA 1.376 55.393 54.000 0.028 0.000 0.846 41 D CB -0.157 40.654 40.800 0.019 0.000 0.941 41 D HN 0.546 nan 8.370 nan 0.000 0.456 42 E N 0.025 120.247 120.200 0.036 0.000 2.152 42 E HA -0.088 4.261 4.350 -0.001 0.000 0.192 42 E C 2.101 178.730 176.600 0.048 0.000 0.983 42 E CA 0.014 56.436 56.400 0.036 0.000 0.818 42 E CB 0.044 29.763 29.700 0.032 0.000 0.758 42 E HN 0.083 nan 8.360 nan 0.000 0.467 43 L N 0.669 121.932 121.223 0.067 0.000 2.093 43 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 43 L C 1.775 178.690 176.870 0.076 0.000 1.085 43 L CA 1.187 56.081 54.840 0.091 0.000 0.755 43 L CB -0.063 42.084 42.059 0.147 0.000 0.904 43 L HN 0.084 nan 8.230 nan 0.000 0.435 44 L N -0.104 121.153 121.223 0.056 0.000 2.549 44 L HA -0.085 4.255 4.340 -0.001 0.000 0.229 44 L C 1.892 178.779 176.870 0.028 0.000 1.158 44 L CA 1.032 55.893 54.840 0.035 0.000 0.842 44 L CB -1.266 40.804 42.059 0.019 0.000 0.952 44 L HN 0.357 nan 8.230 nan 0.000 0.452 45 N N -0.834 117.884 118.700 0.031 0.000 2.422 45 N HA -0.018 4.721 4.740 -0.001 0.000 0.181 45 N C 0.384 175.910 175.510 0.026 0.000 1.080 45 N CA 0.164 53.228 53.050 0.024 0.000 0.893 45 N CB 0.330 38.831 38.487 0.022 0.000 0.973 45 N HN 0.316 nan 8.380 nan 0.000 0.456 46 E N 1.517 121.738 120.200 0.036 0.000 2.373 46 E HA -0.042 4.307 4.350 -0.001 0.000 0.267 46 E C 0.731 177.350 176.600 0.031 0.000 1.032 46 E CA -0.049 56.373 56.400 0.038 0.000 0.889 46 E CB 0.844 30.577 29.700 0.055 0.000 0.984 46 E HN 0.293 nan 8.360 nan 0.000 0.425 47 D N 2.467 122.881 120.400 0.024 0.000 2.084 47 D HA -0.121 4.518 4.640 -0.001 0.000 0.196 47 D C 0.843 177.154 176.300 0.019 0.000 0.985 47 D CA 1.178 55.188 54.000 0.016 0.000 0.826 47 D CB 0.119 40.924 40.800 0.009 0.000 0.978 47 D HN 0.297 nan 8.370 nan 0.000 0.456 48 I N 0.457 121.041 120.570 0.025 0.000 2.465 48 I HA 0.288 4.457 4.170 -0.001 0.000 0.291 48 I C -0.602 175.551 176.117 0.060 0.000 1.014 48 I CA -0.944 60.374 61.300 0.029 0.000 1.093 48 I CB 2.472 40.477 38.000 0.008 0.000 1.267 48 I HN -0.170 nan 8.210 nan 0.000 0.431 49 L N 6.820 128.091 121.223 0.080 0.000 2.272 49 L HA 0.543 4.883 4.340 -0.001 0.000 0.289 49 L C -0.510 176.463 176.870 0.172 0.000 1.032 49 L CA -0.458 54.462 54.840 0.134 0.000 0.810 49 L CB 1.261 43.401 42.059 0.136 0.000 1.205 49 L HN 0.449 nan 8.230 nan 0.000 0.422 50 I N 5.255 125.965 120.570 0.233 0.000 2.328 50 I HA 0.385 4.554 4.170 -0.001 0.000 0.287 50 I C -0.485 175.936 176.117 0.507 0.000 1.012 50 I CA -0.225 61.278 61.300 0.337 0.000 1.195 50 I CB 1.055 39.220 38.000 0.275 0.000 1.350 50 I HN 0.403 nan 8.210 nan 0.000 0.464 51 L N 6.006 127.541 121.223 0.520 0.000 2.365 51 L HA 0.873 5.212 4.340 -0.001 0.000 0.273 51 L C 0.168 177.148 176.870 0.183 0.000 1.000 51 L CA -0.605 54.557 54.840 0.538 0.000 0.819 51 L CB 2.032 44.481 42.059 0.650 0.000 1.284 51 L HN 0.644 nan 8.230 nan 0.000 0.418 52 G N 0.682 109.386 108.800 -0.161 0.000 2.638 52 G HA2 0.626 4.585 3.960 -0.001 0.000 0.302 52 G HA3 0.626 4.585 3.960 -0.001 0.000 0.302 52 G C -1.975 172.579 174.900 -0.576 0.000 1.365 52 G CA -0.467 44.031 45.100 -1.004 0.000 0.987 52 G HN 0.687 nan 8.290 nan 0.000 0.495 53 C N 1.588 120.617 119.300 -0.451 0.000 3.113 53 C HA 0.733 5.192 4.460 -0.001 0.000 0.376 53 C C 0.467 175.485 174.990 0.047 0.000 1.077 53 C CA -0.352 58.418 59.018 -0.414 0.000 1.253 53 C CB 0.704 27.736 27.740 -1.180 0.000 1.637 53 C HN 1.223 nan 8.230 nan 0.000 0.535 54 S N 3.748 119.472 115.700 0.041 0.000 2.600 54 S HA 0.646 5.115 4.470 -0.001 0.000 0.265 54 S C 0.218 174.487 174.600 -0.552 0.000 1.325 54 S CA 0.074 58.191 58.200 -0.139 0.000 1.002 54 S CB 1.058 64.221 63.200 -0.061 0.000 0.921 54 S HN 1.854 nan 8.310 nan 0.000 0.554 55 A N 2.711 124.805 122.820 -1.209 0.000 2.404 55 A HA 0.557 4.876 4.320 -0.001 0.000 0.273 55 A C 0.172 177.365 177.584 -0.652 0.000 1.144 55 A CA -0.504 50.678 52.037 -1.425 0.000 0.806 55 A CB -0.346 17.665 19.000 -1.648 0.000 1.080 55 A HN 0.743 nan 8.150 nan 0.000 0.509 56 M N 1.729 121.080 119.600 -0.416 0.000 2.753 56 M HA 0.312 4.792 4.480 -0.001 0.000 0.299 56 M C -0.089 176.123 176.300 -0.146 0.000 1.219 56 M CA -0.872 54.287 55.300 -0.235 0.000 0.900 56 M CB 1.358 33.833 32.600 -0.208 0.000 1.628 56 M HN 0.842 nan 8.290 nan 0.000 0.502 57 D N 0.296 120.667 120.400 -0.048 0.000 2.256 57 D HA 0.202 4.841 4.640 -0.001 0.000 0.250 57 D C -1.358 174.951 176.300 0.015 0.000 1.093 57 D CA -0.134 53.880 54.000 0.023 0.000 0.882 57 D CB 1.358 42.226 40.800 0.112 0.000 1.185 57 D HN 0.408 nan 8.370 nan 0.000 0.437 58 D N 1.751 122.171 120.400 0.034 0.000 2.441 58 D HA 0.121 4.760 4.640 -0.001 0.000 0.231 58 D C -0.563 175.765 176.300 0.047 0.000 1.073 58 D CA -0.229 53.808 54.000 0.062 0.000 0.850 58 D CB 0.340 41.194 40.800 0.090 0.000 1.062 58 D HN 0.260 nan 8.370 nan 0.000 0.524 59 E N 0.964 121.171 120.200 0.012 0.000 2.340 59 E HA -0.137 4.212 4.350 -0.001 0.000 0.240 59 E C -0.550 176.123 176.600 0.122 0.000 1.154 59 E CA 0.734 57.170 56.400 0.061 0.000 0.717 59 E CB -1.853 27.909 29.700 0.103 0.000 1.250 59 E HN 0.341 nan 8.360 nan 0.000 0.386 60 V N -3.593 116.352 119.914 0.052 0.000 3.141 60 V HA 0.663 4.782 4.120 -0.001 0.000 0.312 60 V C 0.797 176.913 176.094 0.037 0.000 1.157 60 V CA -1.331 61.005 62.300 0.060 0.000 1.041 60 V CB 2.264 34.091 31.823 0.006 0.000 1.071 60 V HN 0.133 nan 8.190 nan 0.000 0.441 61 L N 1.227 122.462 121.223 0.021 0.000 2.464 61 L HA 0.360 4.699 4.340 -0.001 0.000 0.264 61 L C 0.937 177.727 176.870 -0.133 0.000 1.199 61 L CA -0.087 54.729 54.840 -0.040 0.000 0.818 61 L CB 0.379 42.411 42.059 -0.045 0.000 1.102 61 L HN 0.811 nan 8.230 nan 0.000 0.473 62 E N 1.726 121.769 120.200 -0.262 0.000 2.415 62 E HA -0.071 4.279 4.350 -0.001 0.000 0.263 62 E C 0.316 176.731 176.600 -0.308 0.000 0.995 62 E CA 0.358 56.465 56.400 -0.489 0.000 0.915 62 E CB 0.889 29.896 29.700 -1.155 0.000 0.951 62 E HN 0.550 nan 8.360 nan 0.000 0.449 63 E N 1.901 121.945 120.200 -0.260 0.000 2.170 63 E HA -0.106 4.244 4.350 -0.001 0.000 0.191 63 E C 1.756 178.280 176.600 -0.128 0.000 0.981 63 E CA 1.071 57.381 56.400 -0.150 0.000 0.830 63 E CB 0.164 29.802 29.700 -0.103 0.000 0.775 63 E HN 0.588 nan 8.360 nan 0.000 0.470 64 S N 0.241 115.843 115.700 -0.164 0.000 2.425 64 S HA -0.018 4.452 4.470 -0.001 0.000 0.225 64 S C 1.648 176.211 174.600 -0.062 0.000 1.024 64 S CA 0.623 58.770 58.200 -0.090 0.000 0.951 64 S CB 0.147 63.314 63.200 -0.056 0.000 0.796 64 S HN 0.166 nan 8.310 nan 0.000 0.498 65 E N -0.907 119.227 120.200 -0.110 0.000 2.520 65 E HA 0.281 4.631 4.350 -0.001 0.000 0.201 65 E C 1.453 178.077 176.600 0.040 0.000 0.894 65 E CA -0.005 56.389 56.400 -0.009 0.000 1.161 65 E CB -0.289 29.469 29.700 0.096 0.000 1.137 65 E HN 0.393 nan 8.360 nan 0.000 0.510 66 F N 2.818 122.668 119.950 -0.168 0.000 2.084 66 F HA -0.108 4.418 4.527 -0.001 0.000 0.296 66 F C 2.386 178.216 175.800 0.050 0.000 1.111 66 F CA 1.846 59.843 58.000 -0.005 0.000 1.224 66 F CB 0.176 39.124 39.000 -0.086 0.000 0.991 66 F HN -0.047 nan 8.300 nan 0.000 0.471 67 E N -0.039 120.188 120.200 0.045 0.000 2.058 67 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 67 E C -0.627 175.935 176.600 -0.063 0.000 0.997 67 E CA 1.546 57.930 56.400 -0.028 0.000 0.801 67 E CB -1.004 28.683 29.700 -0.022 0.000 0.746 67 E HN 0.236 nan 8.360 nan 0.000 0.450 68 P HA -0.153 nan 4.420 nan 0.000 0.216 68 P C 1.086 178.368 177.300 -0.029 0.000 1.150 68 P CA 1.040 64.125 63.100 -0.026 0.000 0.837 68 P CB -0.181 31.518 31.700 -0.002 0.000 0.786 69 F N 0.401 120.244 119.950 -0.177 0.000 2.102 69 F HA -0.186 4.340 4.527 -0.001 0.000 0.298 69 F C 1.853 177.520 175.800 -0.221 0.000 1.105 69 F CA 1.467 59.341 58.000 -0.210 0.000 1.239 69 F CB -0.946 37.875 39.000 -0.300 0.000 0.991 69 F HN -0.242 nan 8.300 nan 0.000 0.474 70 I N 1.010 121.221 120.570 -0.597 0.000 2.226 70 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 70 I C 2.357 178.274 176.117 -0.333 0.000 1.100 70 I CA 1.367 62.342 61.300 -0.543 0.000 1.374 70 I CB -1.397 36.468 38.000 -0.224 0.000 1.057 70 I HN 0.288 nan 8.210 nan 0.000 0.413 71 E N 0.447 120.520 120.200 -0.211 0.000 2.077 71 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 71 E C 2.033 178.500 176.600 -0.222 0.000 0.989 71 E CA 1.075 57.373 56.400 -0.169 0.000 0.800 71 E CB -0.168 29.478 29.700 -0.090 0.000 0.746 71 E HN 0.563 nan 8.360 nan 0.000 0.452 72 E N 0.869 120.947 120.200 -0.204 0.000 2.077 72 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 72 E C 2.296 178.766 176.600 -0.217 0.000 0.989 72 E CA 1.218 57.517 56.400 -0.167 0.000 0.800 72 E CB -0.102 29.544 29.700 -0.091 0.000 0.746 72 E HN 0.366 nan 8.360 nan 0.000 0.452 73 I N -1.099 119.275 120.570 -0.326 0.000 3.251 73 I HA -0.023 4.146 4.170 -0.001 0.000 0.277 73 I C 2.190 178.110 176.117 -0.328 0.000 1.268 73 I CA 0.742 61.860 61.300 -0.303 0.000 1.449 73 I CB -0.165 37.605 38.000 -0.383 0.000 1.083 73 I HN -0.027 nan 8.210 nan 0.000 0.464 74 S N 1.953 117.374 115.700 -0.465 0.000 2.392 74 S HA -0.255 4.214 4.470 -0.001 0.000 0.232 74 S C 1.970 176.235 174.600 -0.559 0.000 1.041 74 S CA 2.118 59.841 58.200 -0.795 0.000 1.026 74 S CB -1.668 60.729 63.200 -1.338 0.000 0.845 74 S HN 0.732 nan 8.310 nan 0.000 0.465 75 T N -1.367 112.980 114.554 -0.346 0.000 3.129 75 T HA 0.298 4.647 4.350 -0.001 0.000 0.251 75 T C 1.059 175.679 174.700 -0.134 0.000 1.117 75 T CA 0.046 62.022 62.100 -0.206 0.000 1.034 75 T CB -0.204 68.573 68.868 -0.152 0.000 0.968 75 T HN 0.573 nan 8.240 nan 0.000 0.526 76 K N 1.105 121.423 120.400 -0.137 0.000 2.413 76 K HA 0.402 4.721 4.320 -0.001 0.000 0.204 76 K C 1.079 177.641 176.600 -0.065 0.000 1.041 76 K CA -0.016 56.220 56.287 -0.084 0.000 1.082 76 K CB 0.437 32.892 32.500 -0.075 0.000 0.871 76 K HN 0.549 nan 8.250 nan 0.000 0.535 77 I N -2.929 117.597 120.570 -0.072 0.000 4.009 77 I HA 0.226 4.395 4.170 -0.001 0.000 0.331 77 I C 0.285 176.400 176.117 -0.003 0.000 1.462 77 I CA -0.572 60.708 61.300 -0.033 0.000 1.117 77 I CB 0.837 38.818 38.000 -0.032 0.000 1.091 77 I HN -0.173 nan 8.210 nan 0.000 0.410 78 S N 1.786 117.483 115.700 -0.005 0.000 2.552 78 S HA 0.367 4.836 4.470 -0.001 0.000 0.289 78 S C 1.511 176.117 174.600 0.010 0.000 1.304 78 S CA 1.212 59.420 58.200 0.014 0.000 1.063 78 S CB 0.215 63.419 63.200 0.008 0.000 0.848 78 S HN 1.003 nan 8.310 nan 0.000 0.499 79 G N 3.792 112.601 108.800 0.014 0.000 2.234 79 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.260 79 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.260 79 G C 0.133 175.038 174.900 0.007 0.000 0.987 79 G CA 0.519 45.623 45.100 0.008 0.000 0.625 79 G HN 0.733 nan 8.290 nan 0.000 0.532 80 K N 0.851 121.257 120.400 0.011 0.000 2.237 80 K HA 0.428 4.747 4.320 -0.001 0.000 0.270 80 K C 0.450 177.057 176.600 0.012 0.000 1.015 80 K CA -0.250 56.045 56.287 0.012 0.000 0.949 80 K CB 0.497 33.007 32.500 0.016 0.000 0.976 80 K HN 0.189 nan 8.250 nan 0.000 0.472 81 K N 1.766 122.172 120.400 0.011 0.000 2.205 81 K HA 0.247 4.566 4.320 -0.001 0.000 0.279 81 K C -0.499 176.111 176.600 0.016 0.000 1.027 81 K CA -0.596 55.694 56.287 0.006 0.000 0.932 81 K CB 1.181 33.680 32.500 -0.001 0.000 1.032 81 K HN 0.339 nan 8.250 nan 0.000 0.466 82 V N -1.359 118.560 119.914 0.010 0.000 3.007 82 V HA 0.892 5.011 4.120 -0.001 0.000 0.311 82 V C -1.247 174.861 176.094 0.024 0.000 1.120 82 V CA -0.968 61.347 62.300 0.025 0.000 0.980 82 V CB 1.860 33.687 31.823 0.006 0.000 1.033 82 V HN 0.795 nan 8.190 nan 0.000 0.429 83 A N 4.514 127.382 122.820 0.080 0.000 2.356 83 A HA 0.925 5.244 4.320 -0.001 0.000 0.310 83 A C -0.962 176.785 177.584 0.272 0.000 1.075 83 A CA -0.730 51.396 52.037 0.148 0.000 0.746 83 A CB 1.326 20.361 19.000 0.057 0.000 1.221 83 A HN 1.082 nan 8.150 nan 0.000 0.443 84 L N 2.169 123.548 121.223 0.260 0.000 2.342 84 L HA 0.904 5.244 4.340 -0.001 0.000 0.271 84 L C -0.548 176.518 176.870 0.327 0.000 1.008 84 L CA -0.720 54.217 54.840 0.163 0.000 0.818 84 L CB 1.667 43.565 42.059 -0.267 0.000 1.296 84 L HN 0.846 nan 8.230 nan 0.000 0.427 85 F N -0.476 119.546 119.950 0.120 0.000 2.713 85 F HA 0.977 5.502 4.527 -0.002 0.000 0.311 85 F C -0.393 175.518 175.800 0.185 0.000 1.141 85 F CA -0.832 57.193 58.000 0.042 0.000 0.939 85 F CB 1.760 40.773 39.000 0.023 0.000 1.325 85 F HN 0.606 nan 8.300 nan 0.000 0.453 86 G N 0.186 109.168 108.800 0.304 0.000 2.355 86 G HA2 0.485 4.445 3.960 -0.001 0.000 0.296 86 G HA3 0.485 4.445 3.960 -0.001 0.000 0.296 86 G C -2.224 172.973 174.900 0.494 0.000 1.507 86 G CA -0.400 44.927 45.100 0.378 0.000 0.823 86 G HN 0.948 nan 8.290 nan 0.000 0.569 87 S N -0.836 115.041 115.700 0.295 0.000 2.608 87 S HA 0.902 5.371 4.470 -0.001 0.000 0.291 87 S C -0.578 173.999 174.600 -0.039 0.000 1.146 87 S CA -0.534 57.755 58.200 0.148 0.000 1.043 87 S CB 0.862 64.070 63.200 0.014 0.000 1.037 87 S HN 1.498 nan 8.310 nan 0.000 0.520 88 Y N 0.338 120.488 120.300 -0.251 0.000 2.677 88 Y HA 0.849 5.399 4.550 0.000 0.000 0.334 88 Y C 0.480 176.171 175.900 -0.347 0.000 1.154 88 Y CA -0.606 57.180 58.100 -0.523 0.000 1.070 88 Y CB 0.623 38.715 38.460 -0.614 0.000 1.294 88 Y HN 0.606 nan 8.280 nan 0.000 0.475 89 G N 0.014 108.524 108.800 -0.483 0.000 2.534 89 G HA2 0.094 4.053 3.960 -0.001 0.000 0.220 89 G HA3 0.094 4.053 3.960 -0.001 0.000 0.220 89 G C 0.045 174.866 174.900 -0.132 0.000 1.699 89 G CA 0.012 44.889 45.100 -0.372 0.000 0.769 89 G HN 0.946 nan 8.290 nan 0.000 0.632 90 W N 1.666 122.984 121.300 0.030 0.000 3.211 90 W HA 0.593 5.251 4.660 -0.003 0.000 0.292 90 W C 0.945 177.549 176.519 0.141 0.000 1.268 90 W CA -0.412 56.972 57.345 0.065 0.000 1.702 90 W CB -0.350 29.125 29.460 0.026 0.000 1.092 90 W HN 0.338 nan 8.180 nan 0.000 0.643 91 G N 1.575 110.401 108.800 0.043 0.000 2.508 91 G HA2 0.252 4.212 3.960 -0.001 0.000 0.278 91 G HA3 0.252 4.212 3.960 -0.001 0.000 0.278 91 G C -0.314 174.686 174.900 0.165 0.000 1.389 91 G CA 0.246 45.415 45.100 0.115 0.000 1.050 91 G HN 0.204 nan 8.290 nan 0.000 0.522 92 D N -3.628 116.794 120.400 0.037 0.000 2.571 92 D HA 0.340 4.979 4.640 -0.001 0.000 0.239 92 D C 1.159 177.352 176.300 -0.177 0.000 1.267 92 D CA 0.415 54.398 54.000 -0.028 0.000 0.823 92 D CB 0.113 40.933 40.800 0.033 0.000 1.056 92 D HN 1.139 nan 8.370 nan 0.000 0.494 93 G N 0.956 109.607 108.800 -0.248 0.000 2.144 93 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.218 93 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.218 93 G C 1.089 175.974 174.900 -0.024 0.000 0.988 93 G CA 0.399 45.403 45.100 -0.161 0.000 0.659 93 G HN 0.421 nan 8.290 nan 0.000 0.522 94 K N 0.558 120.995 120.400 0.062 0.000 2.074 94 K HA -0.117 4.202 4.320 -0.001 0.000 0.209 94 K C 2.118 178.776 176.600 0.098 0.000 1.048 94 K CA 2.503 58.825 56.287 0.059 0.000 0.926 94 K CB -0.765 31.779 32.500 0.073 0.000 0.713 94 K HN 0.901 nan 8.250 nan 0.000 0.444 95 W N -0.143 121.104 121.300 -0.088 0.000 2.350 95 W HA -0.194 4.465 4.660 -0.001 0.000 0.289 95 W C 1.701 178.222 176.519 0.004 0.000 1.215 95 W CA 1.127 58.438 57.345 -0.058 0.000 1.236 95 W CB -0.395 29.010 29.460 -0.092 0.000 1.130 95 W HN 0.148 nan 8.180 nan 0.000 0.541 96 M N 1.567 120.615 119.600 -0.920 0.000 2.236 96 M HA 0.063 4.542 4.480 -0.001 0.000 0.266 96 M C 2.233 178.303 176.300 -0.383 0.000 1.070 96 M CA 1.643 56.358 55.300 -0.974 0.000 1.137 96 M CB -0.589 31.262 32.600 -1.247 0.000 1.378 96 M HN -0.003 nan 8.290 nan 0.000 0.426 97 R N 0.022 120.366 120.500 -0.260 0.000 2.081 97 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 97 R C 1.639 177.881 176.300 -0.097 0.000 1.131 97 R CA 1.639 57.650 56.100 -0.148 0.000 0.960 97 R CB -0.669 29.572 30.300 -0.098 0.000 0.856 97 R HN 0.409 nan 8.270 nan 0.000 0.436 98 D N 0.114 120.476 120.400 -0.064 0.000 2.117 98 D HA -0.149 4.490 4.640 -0.001 0.000 0.198 98 D C 1.568 177.890 176.300 0.036 0.000 0.982 98 D CA 0.806 54.796 54.000 -0.016 0.000 0.828 98 D CB -0.246 40.562 40.800 0.014 0.000 0.967 98 D HN 0.036 nan 8.370 nan 0.000 0.464 99 F N 2.030 121.871 119.950 -0.182 0.000 2.102 99 F HA -0.120 4.406 4.527 -0.002 0.000 0.298 99 F C 2.226 177.941 175.800 -0.142 0.000 1.105 99 F CA 1.305 59.214 58.000 -0.153 0.000 1.239 99 F CB -0.504 38.360 39.000 -0.227 0.000 0.991 99 F HN -0.013 nan 8.300 nan 0.000 0.474 100 E N 0.029 120.155 120.200 -0.122 0.000 2.077 100 E HA -0.270 4.079 4.350 -0.001 0.000 0.193 100 E C 2.262 178.778 176.600 -0.140 0.000 0.989 100 E CA 1.358 57.637 56.400 -0.201 0.000 0.800 100 E CB -0.414 29.180 29.700 -0.177 0.000 0.746 100 E HN 0.618 nan 8.360 nan 0.000 0.452 101 E N 0.766 120.905 120.200 -0.102 0.000 2.077 101 E HA -0.264 4.086 4.350 -0.001 0.000 0.193 101 E C 2.318 178.826 176.600 -0.154 0.000 0.989 101 E CA 0.914 57.252 56.400 -0.104 0.000 0.800 101 E CB -0.129 29.524 29.700 -0.078 0.000 0.746 101 E HN 0.130 nan 8.360 nan 0.000 0.452 102 R N -0.268 120.136 120.500 -0.161 0.000 2.073 102 R HA -0.152 4.187 4.340 -0.001 0.000 0.234 102 R C 2.303 178.269 176.300 -0.556 0.000 1.134 102 R CA 1.803 57.698 56.100 -0.341 0.000 0.952 102 R CB -0.119 30.071 30.300 -0.184 0.000 0.850 102 R HN 0.252 nan 8.270 nan 0.000 0.433 103 M N 0.867 120.304 119.600 -0.272 0.000 2.159 103 M HA -0.136 4.343 4.480 -0.001 0.000 0.263 103 M C 1.855 178.083 176.300 -0.119 0.000 1.063 103 M CA 1.257 56.463 55.300 -0.156 0.000 1.110 103 M CB -1.465 31.054 32.600 -0.135 0.000 1.374 103 M HN 0.236 nan 8.290 nan 0.000 0.411 104 N N 0.399 119.018 118.700 -0.136 0.000 2.188 104 N HA -0.087 4.652 4.740 -0.001 0.000 0.184 104 N C 1.763 177.225 175.510 -0.079 0.000 1.018 104 N CA 1.515 54.514 53.050 -0.084 0.000 0.858 104 N CB -0.105 38.333 38.487 -0.081 0.000 0.989 104 N HN 0.440 nan 8.380 nan 0.000 0.426 105 G N -0.488 108.216 108.800 -0.159 0.000 2.448 105 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.219 105 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.219 105 G C 0.842 175.736 174.900 -0.009 0.000 1.127 105 G CA 0.465 45.487 45.100 -0.131 0.000 0.766 105 G HN 0.333 nan 8.290 nan 0.000 0.552 106 Y N 0.326 120.617 120.300 -0.015 0.000 2.529 106 Y HA 0.308 4.857 4.550 -0.001 0.000 0.290 106 Y C 2.168 178.054 175.900 -0.022 0.000 1.177 106 Y CA -0.561 57.526 58.100 -0.020 0.000 1.305 106 Y CB -0.199 38.246 38.460 -0.026 0.000 1.047 106 Y HN 0.302 nan 8.280 nan 0.000 0.522 107 G N -1.303 107.563 108.800 0.110 0.000 2.157 107 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.239 107 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.239 107 G C 0.099 175.024 174.900 0.042 0.000 0.982 107 G CA -0.185 44.949 45.100 0.058 0.000 0.650 107 G HN 0.277 nan 8.290 nan 0.000 0.527 108 C N 0.305 119.634 119.300 0.048 0.000 2.534 108 C HA 0.607 5.067 4.460 -0.001 0.000 0.385 108 C C 1.106 176.095 174.990 -0.001 0.000 1.264 108 C CA -0.550 58.484 59.018 0.025 0.000 2.342 108 C CB 1.287 29.045 27.740 0.031 0.000 2.564 108 C HN 0.415 nan 8.230 nan 0.000 0.603 109 V N 3.421 123.332 119.914 -0.005 0.000 2.333 109 V HA 0.196 4.315 4.120 -0.001 0.000 0.274 109 V C 0.058 176.140 176.094 -0.020 0.000 1.028 109 V CA -0.275 62.018 62.300 -0.013 0.000 0.851 109 V CB 1.068 32.886 31.823 -0.009 0.000 1.000 109 V HN 0.691 nan 8.190 nan 0.000 0.456 110 V N 6.798 126.692 119.914 -0.033 0.000 2.370 110 V HA 0.019 4.138 4.120 -0.001 0.000 0.257 110 V C 1.408 177.491 176.094 -0.019 0.000 1.064 110 V CA 0.466 62.743 62.300 -0.038 0.000 0.975 110 V CB 1.126 32.911 31.823 -0.064 0.000 1.067 110 V HN 0.873 nan 8.190 nan 0.000 0.485 111 V N 1.557 121.463 119.914 -0.013 0.000 2.626 111 V HA 0.078 4.197 4.120 -0.001 0.000 0.252 111 V C 0.814 176.905 176.094 -0.005 0.000 1.067 111 V CA 1.371 63.662 62.300 -0.015 0.000 1.081 111 V CB -0.171 31.634 31.823 -0.031 0.000 0.686 111 V HN 0.731 nan 8.190 nan 0.000 0.468 112 E N -0.333 119.884 120.200 0.029 0.000 2.433 112 E HA 0.436 4.786 4.350 -0.001 0.000 0.273 112 E C -0.749 175.926 176.600 0.124 0.000 0.950 112 E CA -0.506 55.942 56.400 0.081 0.000 0.796 112 E CB 2.091 31.853 29.700 0.104 0.000 1.330 112 E HN 0.280 nan 8.360 nan 0.000 0.455 113 T N 3.096 117.729 114.554 0.131 0.000 2.888 113 T HA 0.210 4.559 4.350 -0.001 0.000 0.301 113 T C -2.275 172.485 174.700 0.100 0.000 1.001 113 T CA -0.753 61.391 62.100 0.075 0.000 1.147 113 T CB 0.291 69.187 68.868 0.047 0.000 0.931 113 T HN 0.055 nan 8.240 nan 0.000 0.541 114 P HA 0.132 nan 4.420 nan 0.000 0.266 114 P C -0.659 176.521 177.300 -0.200 0.000 1.195 114 P CA -0.561 62.502 63.100 -0.060 0.000 0.768 114 P CB 0.387 31.999 31.700 -0.146 0.000 0.838 115 L N 5.731 126.687 121.223 -0.445 0.000 2.260 115 L HA 0.462 4.801 4.340 -0.001 0.000 0.289 115 L C -0.415 176.369 176.870 -0.143 0.000 1.057 115 L CA -0.175 54.361 54.840 -0.507 0.000 0.811 115 L CB -0.378 40.976 42.059 -1.175 0.000 1.184 115 L HN 0.251 nan 8.230 nan 0.000 0.429 116 I N 3.561 124.121 120.570 -0.017 0.000 2.509 116 I HA 0.810 4.979 4.170 -0.001 0.000 0.293 116 I C -1.264 175.032 176.117 0.300 0.000 1.020 116 I CA -0.847 60.583 61.300 0.218 0.000 1.088 116 I CB 2.096 40.214 38.000 0.197 0.000 1.267 116 I HN 0.282 nan 8.210 nan 0.000 0.430 117 V N 4.703 124.821 119.914 0.340 0.000 2.789 117 V HA 0.348 4.467 4.120 -0.001 0.000 0.311 117 V C -0.364 175.679 176.094 -0.085 0.000 1.073 117 V CA -0.533 61.853 62.300 0.144 0.000 0.921 117 V CB 1.955 33.813 31.823 0.058 0.000 1.009 117 V HN 0.874 nan 8.190 nan 0.000 0.426 118 Q N 4.321 123.928 119.800 -0.322 0.000 2.295 118 Q HA 0.300 4.639 4.340 -0.001 0.000 0.259 118 Q C 0.427 176.236 176.000 -0.319 0.000 0.976 118 Q CA 0.098 55.511 55.803 -0.651 0.000 0.923 118 Q CB 0.415 28.825 28.738 -0.545 0.000 1.185 118 Q HN 0.855 nan 8.270 nan 0.000 0.410 119 N N 1.862 120.379 118.700 -0.306 0.000 1.220 119 N HA -0.318 4.421 4.740 -0.001 0.000 0.114 119 N C -0.371 175.075 175.510 -0.107 0.000 0.835 119 N CA 1.265 54.214 53.050 -0.168 0.000 0.863 119 N CB -0.602 37.809 38.487 -0.126 0.000 0.992 119 N HN 0.812 nan 8.380 nan 0.000 0.632 120 E N 2.418 122.573 120.200 -0.075 0.000 2.373 120 E HA 0.104 4.454 4.350 -0.001 0.000 0.267 120 E C -1.547 175.026 176.600 -0.045 0.000 1.032 120 E CA -1.243 55.126 56.400 -0.053 0.000 0.889 120 E CB 0.777 30.451 29.700 -0.043 0.000 0.984 120 E HN 0.141 nan 8.360 nan 0.000 0.425 121 P HA -0.216 nan 4.420 nan 0.000 0.211 121 P C 0.039 177.325 177.300 -0.024 0.000 1.181 121 P CA 1.354 64.440 63.100 -0.024 0.000 0.929 121 P CB 0.152 31.840 31.700 -0.020 0.000 0.789 122 D N -1.618 118.768 120.400 -0.023 0.000 4.472 122 D HA -0.281 4.358 4.640 -0.001 0.000 0.293 122 D C 1.533 177.824 176.300 -0.015 0.000 0.500 122 D CA 2.217 56.205 54.000 -0.020 0.000 1.076 122 D CB -1.552 39.235 40.800 -0.021 0.000 0.581 122 D HN 0.411 nan 8.370 nan 0.000 0.326 123 E N 1.339 121.531 120.200 -0.014 0.000 2.268 123 E HA 0.027 4.376 4.350 -0.001 0.000 0.195 123 E C 1.586 178.183 176.600 -0.005 0.000 0.995 123 E CA 1.442 57.837 56.400 -0.009 0.000 0.836 123 E CB -0.138 29.558 29.700 -0.008 0.000 0.763 123 E HN 0.436 nan 8.360 nan 0.000 0.491 124 A N 1.114 123.930 122.820 -0.007 0.000 2.415 124 A HA 0.082 4.401 4.320 -0.001 0.000 0.248 124 A C 1.595 179.176 177.584 -0.005 0.000 1.299 124 A CA -0.221 51.814 52.037 -0.003 0.000 0.899 124 A CB -0.176 18.824 19.000 -0.001 0.000 0.997 124 A HN 0.147 nan 8.150 nan 0.000 0.506 125 E N -0.560 119.635 120.200 -0.008 0.000 2.058 125 E HA -0.291 4.059 4.350 -0.001 0.000 0.194 125 E C 2.006 178.603 176.600 -0.004 0.000 0.997 125 E CA 1.641 58.035 56.400 -0.010 0.000 0.801 125 E CB -0.027 29.665 29.700 -0.012 0.000 0.746 125 E HN 0.649 nan 8.360 nan 0.000 0.450 126 Q N 0.964 120.765 119.800 0.001 0.000 2.124 126 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 126 Q C 1.396 177.407 176.000 0.017 0.000 0.977 126 Q CA 1.581 57.388 55.803 0.007 0.000 0.850 126 Q CB -0.063 28.679 28.738 0.007 0.000 0.901 126 Q HN 0.205 nan 8.270 nan 0.000 0.429 127 D N -0.961 119.449 120.400 0.017 0.000 2.123 127 D HA -0.172 4.467 4.640 -0.001 0.000 0.196 127 D C 1.857 178.182 176.300 0.043 0.000 0.992 127 D CA 1.436 55.452 54.000 0.027 0.000 0.833 127 D CB -0.522 40.284 40.800 0.010 0.000 0.954 127 D HN 0.334 nan 8.370 nan 0.000 0.455 128 C N 0.507 119.818 119.300 0.018 0.000 2.432 128 C HA -0.067 4.392 4.460 -0.001 0.000 0.277 128 C C 2.892 177.913 174.990 0.053 0.000 1.249 128 C CA -0.033 58.996 59.018 0.019 0.000 1.725 128 C CB -0.990 26.734 27.740 -0.026 0.000 2.028 128 C HN 0.333 nan 8.230 nan 0.000 0.477 129 I N 0.914 121.498 120.570 0.023 0.000 2.163 129 I HA -0.205 3.964 4.170 -0.001 0.000 0.243 129 I C 2.576 178.712 176.117 0.031 0.000 1.085 129 I CA 1.458 62.767 61.300 0.014 0.000 1.347 129 I CB -0.575 37.426 38.000 0.002 0.000 1.044 129 I HN 0.344 nan 8.210 nan 0.000 0.408 130 E N 0.326 120.556 120.200 0.051 0.000 2.153 130 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 130 E C 1.984 178.641 176.600 0.095 0.000 0.988 130 E CA 1.189 57.623 56.400 0.057 0.000 0.811 130 E CB -0.430 29.305 29.700 0.058 0.000 0.746 130 E HN 0.448 nan 8.360 nan 0.000 0.466 131 F N 1.344 121.270 119.950 -0.039 0.000 2.146 131 F HA -0.039 4.487 4.527 -0.001 0.000 0.298 131 F C 2.198 177.965 175.800 -0.055 0.000 1.096 131 F CA 1.665 59.639 58.000 -0.043 0.000 1.275 131 F CB -0.536 38.432 39.000 -0.054 0.000 1.008 131 F HN 0.014 nan 8.300 nan 0.000 0.480 132 G N 0.146 108.922 108.800 -0.039 0.000 2.422 132 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 132 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 132 G C 1.767 176.587 174.900 -0.134 0.000 1.146 132 G CA 0.688 45.704 45.100 -0.139 0.000 0.769 132 G HN 0.333 nan 8.290 nan 0.000 0.547 133 K N 0.362 120.717 120.400 -0.075 0.000 2.148 133 K HA -0.015 4.304 4.320 -0.001 0.000 0.204 133 K C 2.504 179.054 176.600 -0.083 0.000 1.050 133 K CA 0.923 57.173 56.287 -0.061 0.000 0.942 133 K CB -0.095 32.388 32.500 -0.029 0.000 0.724 133 K HN 0.222 nan 8.250 nan 0.000 0.446 134 K N 0.814 121.149 120.400 -0.108 0.000 2.057 134 K HA -0.076 4.243 4.320 -0.001 0.000 0.207 134 K C 2.084 178.584 176.600 -0.167 0.000 1.049 134 K CA 1.190 57.406 56.287 -0.119 0.000 0.931 134 K CB -0.118 32.314 32.500 -0.112 0.000 0.714 134 K HN 0.094 nan 8.250 nan 0.000 0.440 135 I N 0.915 121.325 120.570 -0.266 0.000 2.315 135 I HA -0.228 3.941 4.170 -0.001 0.000 0.248 135 I C 2.328 178.364 176.117 -0.135 0.000 1.117 135 I CA 0.910 62.067 61.300 -0.239 0.000 1.404 135 I CB -0.282 37.522 38.000 -0.327 0.000 1.071 135 I HN 0.121 nan 8.210 nan 0.000 0.419 136 A N 0.368 123.120 122.820 -0.113 0.000 2.119 136 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 136 A C 1.871 179.422 177.584 -0.056 0.000 1.153 136 A CA 1.530 53.525 52.037 -0.071 0.000 0.692 136 A CB -0.651 18.314 19.000 -0.058 0.000 0.799 136 A HN 0.436 nan 8.150 nan 0.000 0.458 137 N N -0.275 118.388 118.700 -0.062 0.000 2.322 137 N HA 0.080 4.820 4.740 -0.001 0.000 0.194 137 N C 0.308 175.792 175.510 -0.042 0.000 1.126 137 N CA -0.021 53.002 53.050 -0.045 0.000 0.845 137 N CB -0.139 38.323 38.487 -0.041 0.000 0.976 137 N HN 0.271 nan 8.380 nan 0.000 0.475 138 I N 0.000 120.540 120.570 -0.051 0.000 2.984 138 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 138 I CA 0.000 61.274 61.300 -0.043 0.000 1.566 138 I CB 0.000 37.969 38.000 -0.051 0.000 1.214 138 I HN 0.000 nan 8.210 nan 0.000 0.494