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 2fox_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 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 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.322 55.300 0.038 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 K N 1.409 121.857 120.400 0.081 0.000 2.427 2 K HA 0.774 5.093 4.320 -0.002 0.000 0.252 2 K C -1.686 175.010 176.600 0.161 0.000 0.931 2 K CA -0.563 55.791 56.287 0.110 0.000 0.793 2 K CB 2.560 35.124 32.500 0.106 0.000 1.211 2 K HN 0.479 nan 8.250 nan 0.000 0.426 3 I N 2.893 123.583 120.570 0.201 0.000 2.389 3 I HA 0.286 4.455 4.170 -0.002 0.000 0.288 3 I C -0.770 175.566 176.117 0.364 0.000 0.999 3 I CA -1.092 60.395 61.300 0.311 0.000 1.129 3 I CB 1.856 40.032 38.000 0.292 0.000 1.288 3 I HN 0.170 nan 8.210 nan 0.000 0.444 4 V N 7.416 127.559 119.914 0.381 0.000 2.459 4 V HA 0.532 4.651 4.120 -0.002 0.000 0.295 4 V C -0.825 175.510 176.094 0.402 0.000 1.029 4 V CA -0.575 61.881 62.300 0.260 0.000 0.874 4 V CB 1.439 33.323 31.823 0.102 0.000 0.985 4 V HN 0.667 nan 8.190 nan 0.000 0.438 5 Y N 2.265 122.702 120.300 0.229 0.000 2.655 5 Y HA 0.793 5.342 4.550 -0.001 0.000 0.336 5 Y C -1.633 174.393 175.900 0.209 0.000 1.154 5 Y CA -2.010 56.212 58.100 0.204 0.000 1.055 5 Y CB 1.382 39.940 38.460 0.163 0.000 1.295 5 Y HN 0.618 nan 8.280 nan 0.000 0.465 6 W N 1.728 123.027 121.300 -0.001 0.000 2.785 6 W HA 0.742 5.401 4.660 -0.001 0.000 0.333 6 W C -1.516 175.060 176.519 0.096 0.000 1.062 6 W CA -0.720 56.606 57.345 -0.031 0.000 1.233 6 W CB 2.328 31.773 29.460 -0.026 0.000 1.413 6 W HN 0.737 nan 8.180 nan 0.000 0.489 7 S N 3.138 118.300 115.700 -0.898 0.000 2.619 7 S HA 0.482 4.951 4.470 -0.002 0.000 0.280 7 S C 0.389 174.227 174.600 -1.269 0.000 1.150 7 S CA 0.014 57.777 58.200 -0.729 0.000 0.978 7 S CB 1.153 64.245 63.200 -0.181 0.000 1.041 7 S HN 0.852 nan 8.310 nan 0.000 0.485 8 G N 1.578 109.762 108.800 -1.027 0.000 2.492 8 G HA2 0.055 4.014 3.960 -0.002 0.000 0.214 8 G HA3 0.055 4.014 3.960 -0.002 0.000 0.214 8 G C 1.108 175.866 174.900 -0.236 0.000 1.147 8 G CA 1.062 45.816 45.100 -0.576 0.000 0.809 8 G HN 0.896 nan 8.290 nan 0.000 0.533 9 T N -4.574 109.873 114.554 -0.179 0.000 3.004 9 T HA 0.438 4.787 4.350 -0.002 0.000 0.266 9 T C 1.586 176.225 174.700 -0.102 0.000 0.986 9 T CA 0.953 62.992 62.100 -0.102 0.000 0.902 9 T CB 0.746 69.580 68.868 -0.057 0.000 1.118 9 T HN 1.294 nan 8.240 nan 0.000 0.522 10 G N 1.376 110.098 108.800 -0.130 0.000 2.192 10 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.193 10 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.193 10 G C 0.700 175.547 174.900 -0.089 0.000 0.999 10 G CA 0.226 45.266 45.100 -0.101 0.000 0.659 10 G HN 0.531 nan 8.290 nan 0.000 0.503 11 N N 0.119 118.770 118.700 -0.082 0.000 2.080 11 N HA -0.047 4.692 4.740 -0.002 0.000 0.189 11 N C 2.125 177.616 175.510 -0.031 0.000 1.036 11 N CA 1.689 54.704 53.050 -0.059 0.000 0.846 11 N CB -0.177 38.272 38.487 -0.062 0.000 1.015 11 N HN 0.309 nan 8.380 nan 0.000 0.423 12 T N 0.669 115.215 114.554 -0.013 0.000 2.867 12 T HA -0.143 4.206 4.350 -0.002 0.000 0.268 12 T C 1.635 176.318 174.700 -0.028 0.000 1.057 12 T CA 0.891 63.035 62.100 0.072 0.000 1.136 12 T CB -0.152 68.764 68.868 0.080 0.000 0.874 12 T HN 0.327 nan 8.240 nan 0.000 0.466 13 E N 1.138 121.228 120.200 -0.184 0.000 2.077 13 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 13 E C 2.252 178.668 176.600 -0.306 0.000 0.989 13 E CA 1.088 57.209 56.400 -0.466 0.000 0.800 13 E CB -0.035 29.527 29.700 -0.229 0.000 0.746 13 E HN 0.381 nan 8.360 nan 0.000 0.452 14 K N -0.003 120.303 120.400 -0.156 0.000 2.057 14 K HA -0.141 4.178 4.320 -0.002 0.000 0.207 14 K C 2.228 178.763 176.600 -0.108 0.000 1.049 14 K CA 1.526 57.746 56.287 -0.113 0.000 0.931 14 K CB -0.033 32.422 32.500 -0.075 0.000 0.714 14 K HN 0.170 nan 8.250 nan 0.000 0.440 15 M N 0.129 119.687 119.600 -0.070 0.000 2.108 15 M HA -0.173 4.306 4.480 -0.002 0.000 0.261 15 M C 2.340 178.500 176.300 -0.232 0.000 1.066 15 M CA 1.687 56.936 55.300 -0.086 0.000 1.107 15 M CB -0.328 32.309 32.600 0.062 0.000 1.356 15 M HN 0.271 nan 8.290 nan 0.000 0.406 16 A N 0.434 123.129 122.820 -0.208 0.000 1.883 16 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 16 A C 1.919 179.383 177.584 -0.201 0.000 1.186 16 A CA 1.929 53.805 52.037 -0.268 0.000 0.624 16 A CB -0.761 18.076 19.000 -0.271 0.000 0.822 16 A HN 0.545 nan 8.150 nan 0.000 0.444 17 E N -0.273 119.822 120.200 -0.174 0.000 2.085 17 E HA -0.173 4.176 4.350 -0.002 0.000 0.194 17 E C 1.959 178.506 176.600 -0.090 0.000 0.994 17 E CA 1.314 57.649 56.400 -0.108 0.000 0.801 17 E CB -0.310 29.334 29.700 -0.094 0.000 0.743 17 E HN 0.645 nan 8.360 nan 0.000 0.453 18 L N 0.540 121.702 121.223 -0.101 0.000 2.093 18 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 18 L C 2.415 179.238 176.870 -0.078 0.000 1.085 18 L CA 0.769 55.562 54.840 -0.077 0.000 0.755 18 L CB -0.289 41.727 42.059 -0.072 0.000 0.904 18 L HN 0.154 nan 8.230 nan 0.000 0.435 19 I N -0.044 120.450 120.570 -0.126 0.000 2.226 19 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 19 I C 2.811 178.882 176.117 -0.077 0.000 1.100 19 I CA 1.124 62.360 61.300 -0.107 0.000 1.374 19 I CB -0.452 37.409 38.000 -0.230 0.000 1.057 19 I HN 0.202 nan 8.210 nan 0.000 0.413 20 A N 0.857 123.632 122.820 -0.074 0.000 1.902 20 A HA -0.275 4.044 4.320 -0.002 0.000 0.217 20 A C 2.376 179.942 177.584 -0.031 0.000 1.181 20 A CA 2.007 54.021 52.037 -0.038 0.000 0.623 20 A CB -0.559 18.428 19.000 -0.021 0.000 0.818 20 A HN 0.361 nan 8.150 nan 0.000 0.443 21 K N -0.581 119.797 120.400 -0.036 0.000 2.063 21 K HA -0.138 4.181 4.320 -0.002 0.000 0.208 21 K C 1.982 178.567 176.600 -0.025 0.000 1.048 21 K CA 1.612 57.882 56.287 -0.027 0.000 0.928 21 K CB -0.574 31.909 32.500 -0.029 0.000 0.713 21 K HN 0.382 nan 8.250 nan 0.000 0.442 22 G N 1.073 109.856 108.800 -0.029 0.000 2.422 22 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.218 22 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.218 22 G C 1.491 176.372 174.900 -0.032 0.000 1.146 22 G CA 0.901 45.985 45.100 -0.027 0.000 0.769 22 G HN 0.282 nan 8.290 nan 0.000 0.547 23 I N 0.476 121.024 120.570 -0.037 0.000 2.252 23 I HA -0.097 4.072 4.170 -0.002 0.000 0.245 23 I C 2.625 178.728 176.117 -0.023 0.000 1.102 23 I CA 0.737 62.015 61.300 -0.036 0.000 1.385 23 I CB -0.142 37.837 38.000 -0.034 0.000 1.064 23 I HN 0.149 nan 8.210 nan 0.000 0.414 24 I N 0.519 121.078 120.570 -0.018 0.000 2.226 24 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 24 I C 2.308 178.418 176.117 -0.013 0.000 1.100 24 I CA 1.444 62.736 61.300 -0.012 0.000 1.374 24 I CB -0.446 37.548 38.000 -0.010 0.000 1.057 24 I HN 0.246 nan 8.210 nan 0.000 0.413 25 E N 0.483 120.674 120.200 -0.015 0.000 2.204 25 E HA -0.146 4.203 4.350 -0.002 0.000 0.195 25 E C 2.028 178.620 176.600 -0.014 0.000 0.990 25 E CA 1.061 57.453 56.400 -0.013 0.000 0.821 25 E CB -0.044 29.648 29.700 -0.013 0.000 0.750 25 E HN 0.355 nan 8.360 nan 0.000 0.477 26 S N -0.718 114.971 115.700 -0.017 0.000 2.607 26 S HA 0.065 4.535 4.470 -0.002 0.000 0.224 26 S C 1.327 175.919 174.600 -0.015 0.000 0.969 26 S CA 0.590 58.779 58.200 -0.018 0.000 0.927 26 S CB 0.472 63.657 63.200 -0.026 0.000 0.772 26 S HN 0.540 nan 8.310 nan 0.000 0.533 27 G N 1.203 109.996 108.800 -0.012 0.000 2.175 27 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.244 27 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.244 27 G C -0.078 174.817 174.900 -0.008 0.000 0.982 27 G CA -0.167 44.928 45.100 -0.009 0.000 0.641 27 G HN 0.458 nan 8.290 nan 0.000 0.527 28 K N 0.191 120.585 120.400 -0.010 0.000 2.166 28 K HA 0.539 4.858 4.320 -0.002 0.000 0.245 28 K C -0.679 175.919 176.600 -0.004 0.000 0.967 28 K CA -0.812 55.471 56.287 -0.007 0.000 0.863 28 K CB 1.374 33.868 32.500 -0.011 0.000 1.107 28 K HN 0.125 nan 8.250 nan 0.000 0.436 29 D N 0.587 120.988 120.400 0.001 0.000 2.294 29 D HA 0.463 5.102 4.640 -0.002 0.000 0.250 29 D C -1.569 174.738 176.300 0.011 0.000 1.058 29 D CA -0.406 53.598 54.000 0.006 0.000 0.950 29 D CB 1.410 42.216 40.800 0.009 0.000 1.158 29 D HN 0.143 nan 8.370 nan 0.000 0.453 30 V N 1.861 121.785 119.914 0.017 0.000 3.023 30 V HA 0.444 4.563 4.120 -0.002 0.000 0.294 30 V C -1.786 174.331 176.094 0.039 0.000 1.324 30 V CA -0.681 61.636 62.300 0.028 0.000 0.979 30 V CB 1.997 33.833 31.823 0.021 0.000 1.093 30 V HN 0.728 nan 8.190 nan 0.000 0.434 31 N N 2.020 120.753 118.700 0.056 0.000 2.284 31 N HA 0.719 5.458 4.740 -0.002 0.000 0.300 31 N C -0.963 174.609 175.510 0.103 0.000 1.047 31 N CA -0.415 52.675 53.050 0.068 0.000 0.821 31 N CB 2.158 40.681 38.487 0.060 0.000 1.337 31 N HN 0.849 nan 8.380 nan 0.000 0.482 32 T N -0.262 114.366 114.554 0.123 0.000 2.767 32 T HA 0.665 5.014 4.350 -0.002 0.000 0.284 32 T C -0.221 174.614 174.700 0.225 0.000 0.973 32 T CA -0.566 61.661 62.100 0.211 0.000 0.996 32 T CB 0.025 69.015 68.868 0.203 0.000 0.927 32 T HN 0.260 nan 8.240 nan 0.000 0.456 33 I N 3.429 124.131 120.570 0.219 0.000 2.465 33 I HA 0.359 4.528 4.170 -0.002 0.000 0.291 33 I C 0.340 176.365 176.117 -0.154 0.000 1.014 33 I CA -0.999 60.338 61.300 0.062 0.000 1.093 33 I CB 1.832 39.845 38.000 0.022 0.000 1.267 33 I HN 0.659 nan 8.210 nan 0.000 0.431 34 N N 4.102 122.628 118.700 -0.291 0.000 2.518 34 N HA 0.022 4.761 4.740 -0.002 0.000 0.266 34 N C 1.063 176.364 175.510 -0.348 0.000 1.196 34 N CA 0.200 52.892 53.050 -0.596 0.000 0.947 34 N CB 1.877 40.154 38.487 -0.351 0.000 1.098 34 N HN 0.592 nan 8.380 nan 0.000 0.450 35 V N 3.551 123.270 119.914 -0.323 0.000 2.546 35 V HA -0.263 3.856 4.120 -0.002 0.000 0.254 35 V C 2.235 178.208 176.094 -0.201 0.000 1.076 35 V CA 2.780 64.900 62.300 -0.301 0.000 1.087 35 V CB -0.626 31.100 31.823 -0.162 0.000 0.674 35 V HN 0.860 nan 8.190 nan 0.000 0.470 36 S N -1.060 114.586 115.700 -0.089 0.000 2.481 36 S HA -0.097 4.372 4.470 -0.002 0.000 0.231 36 S C 1.271 175.840 174.600 -0.051 0.000 0.996 36 S CA 1.170 59.347 58.200 -0.039 0.000 0.942 36 S CB -0.245 62.962 63.200 0.011 0.000 0.768 36 S HN 0.726 nan 8.310 nan 0.000 0.520 37 D N 0.961 121.315 120.400 -0.077 0.000 2.402 37 D HA 0.289 4.928 4.640 -0.002 0.000 0.216 37 D C 0.067 176.336 176.300 -0.052 0.000 1.128 37 D CA -0.090 53.880 54.000 -0.050 0.000 0.833 37 D CB 0.791 41.567 40.800 -0.040 0.000 0.971 37 D HN 0.290 nan 8.370 nan 0.000 0.503 38 V N 1.528 121.389 119.914 -0.089 0.000 2.775 38 V HA 0.124 4.243 4.120 -0.002 0.000 0.299 38 V C 0.113 176.202 176.094 -0.009 0.000 1.062 38 V CA -0.401 61.857 62.300 -0.071 0.000 1.063 38 V CB 1.530 33.245 31.823 -0.181 0.000 0.994 38 V HN 0.071 nan 8.190 nan 0.000 0.483 39 N N 6.347 125.060 118.700 0.023 0.000 2.558 39 N HA 0.173 4.912 4.740 -0.002 0.000 0.242 39 N C 0.835 176.386 175.510 0.068 0.000 0.979 39 N CA -0.656 52.417 53.050 0.039 0.000 0.931 39 N CB 1.140 39.644 38.487 0.029 0.000 1.122 39 N HN 0.599 nan 8.380 nan 0.000 0.508 40 I N 3.108 123.732 120.570 0.089 0.000 2.151 40 I HA -0.303 3.866 4.170 -0.002 0.000 0.243 40 I C 1.269 177.424 176.117 0.064 0.000 1.080 40 I CA 1.509 62.873 61.300 0.106 0.000 1.339 40 I CB -0.949 37.102 38.000 0.084 0.000 1.039 40 I HN 0.540 nan 8.210 nan 0.000 0.409 41 D N 0.776 121.201 120.400 0.042 0.000 2.106 41 D HA -0.217 4.422 4.640 -0.002 0.000 0.191 41 D C 2.162 178.481 176.300 0.032 0.000 0.997 41 D CA 1.639 55.656 54.000 0.028 0.000 0.834 41 D CB -0.191 40.622 40.800 0.020 0.000 0.956 41 D HN 0.479 nan 8.370 nan 0.000 0.448 42 E N -0.224 119.998 120.200 0.037 0.000 2.072 42 E HA -0.119 4.230 4.350 -0.002 0.000 0.191 42 E C 2.057 178.687 176.600 0.049 0.000 0.985 42 E CA 0.248 56.671 56.400 0.038 0.000 0.801 42 E CB -0.098 29.623 29.700 0.035 0.000 0.750 42 E HN 0.152 nan 8.360 nan 0.000 0.452 43 L N 1.162 122.426 121.223 0.068 0.000 2.079 43 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 43 L C 1.955 178.870 176.870 0.075 0.000 1.081 43 L CA 1.555 56.449 54.840 0.091 0.000 0.752 43 L CB -0.245 41.900 42.059 0.143 0.000 0.896 43 L HN 0.106 nan 8.230 nan 0.000 0.433 44 L N -0.357 120.899 121.223 0.056 0.000 2.549 44 L HA -0.116 4.223 4.340 -0.002 0.000 0.229 44 L C 1.815 178.702 176.870 0.027 0.000 1.158 44 L CA 0.490 55.350 54.840 0.034 0.000 0.842 44 L CB -0.723 41.345 42.059 0.015 0.000 0.952 44 L HN 0.418 nan 8.230 nan 0.000 0.452 45 N N -0.574 118.145 118.700 0.031 0.000 2.412 45 N HA -0.010 4.729 4.740 -0.002 0.000 0.184 45 N C 0.329 175.855 175.510 0.027 0.000 1.101 45 N CA 0.217 53.282 53.050 0.024 0.000 0.881 45 N CB 0.446 38.946 38.487 0.022 0.000 0.969 45 N HN 0.306 nan 8.380 nan 0.000 0.459 46 E N 0.960 121.182 120.200 0.036 0.000 2.383 46 E HA -0.043 4.306 4.350 -0.002 0.000 0.264 46 E C 0.339 176.957 176.600 0.031 0.000 1.050 46 E CA 0.139 56.562 56.400 0.038 0.000 0.896 46 E CB 1.294 31.027 29.700 0.056 0.000 0.982 46 E HN 0.136 nan 8.360 nan 0.000 0.424 47 D N 1.637 122.051 120.400 0.024 0.000 2.123 47 D HA -0.004 4.635 4.640 -0.002 0.000 0.200 47 D C 0.129 176.440 176.300 0.019 0.000 0.976 47 D CA 0.900 54.910 54.000 0.017 0.000 0.831 47 D CB 0.352 41.157 40.800 0.009 0.000 0.974 47 D HN 0.327 nan 8.370 nan 0.000 0.469 48 I N 1.091 121.676 120.570 0.026 0.000 2.465 48 I HA 0.260 4.429 4.170 -0.002 0.000 0.291 48 I C -0.804 175.351 176.117 0.062 0.000 1.014 48 I CA -0.832 60.486 61.300 0.030 0.000 1.093 48 I CB 2.393 40.399 38.000 0.010 0.000 1.267 48 I HN -0.166 nan 8.210 nan 0.000 0.431 49 L N 6.879 128.150 121.223 0.081 0.000 2.265 49 L HA 0.529 4.869 4.340 -0.002 0.000 0.289 49 L C -0.532 176.441 176.870 0.172 0.000 1.033 49 L CA -0.479 54.441 54.840 0.133 0.000 0.814 49 L CB 1.171 43.311 42.059 0.135 0.000 1.203 49 L HN 0.456 nan 8.230 nan 0.000 0.423 50 I N 5.440 126.149 120.570 0.230 0.000 2.330 50 I HA 0.354 4.523 4.170 -0.002 0.000 0.286 50 I C -0.463 175.938 176.117 0.473 0.000 1.025 50 I CA -0.191 61.307 61.300 0.331 0.000 1.197 50 I CB 0.891 39.063 38.000 0.287 0.000 1.358 50 I HN 0.392 nan 8.210 nan 0.000 0.467 51 L N 6.073 127.580 121.223 0.473 0.000 2.362 51 L HA 0.853 5.192 4.340 -0.002 0.000 0.275 51 L C 0.212 177.160 176.870 0.131 0.000 0.998 51 L CA -0.603 54.526 54.840 0.482 0.000 0.820 51 L CB 1.946 44.377 42.059 0.619 0.000 1.270 51 L HN 0.628 nan 8.230 nan 0.000 0.415 52 G N 0.886 109.533 108.800 -0.255 0.000 2.638 52 G HA2 0.627 4.586 3.960 -0.002 0.000 0.302 52 G HA3 0.627 4.586 3.960 -0.002 0.000 0.302 52 G C -1.900 172.651 174.900 -0.582 0.000 1.365 52 G CA -0.470 43.961 45.100 -1.115 0.000 0.987 52 G HN 0.686 nan 8.290 nan 0.000 0.495 53 C N 1.657 120.683 119.300 -0.456 0.000 3.113 53 C HA 0.732 5.191 4.460 -0.002 0.000 0.376 53 C C 0.460 175.481 174.990 0.051 0.000 1.077 53 C CA -0.381 58.403 59.018 -0.390 0.000 1.253 53 C CB 0.712 27.771 27.740 -1.135 0.000 1.637 53 C HN 1.202 nan 8.230 nan 0.000 0.535 54 S N 3.737 119.471 115.700 0.057 0.000 2.600 54 S HA 0.627 5.096 4.470 -0.002 0.000 0.265 54 S C 0.265 174.565 174.600 -0.499 0.000 1.325 54 S CA 0.081 58.230 58.200 -0.086 0.000 1.002 54 S CB 1.008 64.177 63.200 -0.051 0.000 0.921 54 S HN 1.876 nan 8.310 nan 0.000 0.554 55 A N 2.734 124.821 122.820 -1.221 0.000 2.451 55 A HA 0.554 4.873 4.320 -0.002 0.000 0.266 55 A C 0.121 177.285 177.584 -0.700 0.000 1.119 55 A CA -0.318 50.765 52.037 -1.591 0.000 0.786 55 A CB -0.424 17.509 19.000 -1.779 0.000 1.061 55 A HN 0.742 nan 8.150 nan 0.000 0.503 56 M N 1.409 120.738 119.600 -0.452 0.000 2.819 56 M HA 0.584 5.063 4.480 -0.002 0.000 0.300 56 M C 1.219 177.432 176.300 -0.145 0.000 1.237 56 M CA 0.453 55.605 55.300 -0.246 0.000 0.813 56 M CB 0.823 33.287 32.600 -0.227 0.000 1.755 56 M HN 1.307 nan 8.290 nan 0.000 0.484 57 G N 1.303 110.063 108.800 -0.067 0.000 2.652 57 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.318 57 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.318 57 G C -0.307 174.619 174.900 0.044 0.000 1.295 57 G CA 0.785 45.881 45.100 -0.005 0.000 0.999 57 G HN 0.753 nan 8.290 nan 0.000 0.548 58 D N 1.832 122.260 120.400 0.047 0.000 2.505 58 D HA 0.435 5.074 4.640 -0.002 0.000 0.242 58 D C 0.389 176.725 176.300 0.061 0.000 1.136 58 D CA 0.075 54.128 54.000 0.087 0.000 0.954 58 D CB -0.445 40.405 40.800 0.084 0.000 1.002 58 D HN 0.415 nan 8.370 nan 0.000 0.512 59 E N 0.340 120.555 120.200 0.025 0.000 2.271 59 E HA -0.141 4.208 4.350 -0.002 0.000 0.223 59 E C -0.339 176.325 176.600 0.107 0.000 1.223 59 E CA 0.742 57.173 56.400 0.053 0.000 0.704 59 E CB -1.933 27.831 29.700 0.106 0.000 1.194 59 E HN 0.396 nan 8.360 nan 0.000 0.375 60 V N -3.741 116.198 119.914 0.042 0.000 3.160 60 V HA 0.657 4.776 4.120 -0.002 0.000 0.310 60 V C 0.712 176.827 176.094 0.035 0.000 1.181 60 V CA -1.370 60.968 62.300 0.062 0.000 1.047 60 V CB 2.193 34.023 31.823 0.012 0.000 1.068 60 V HN 0.126 nan 8.190 nan 0.000 0.441 61 L N 1.216 122.456 121.223 0.027 0.000 2.452 61 L HA 0.369 4.708 4.340 -0.002 0.000 0.267 61 L C 0.918 177.719 176.870 -0.115 0.000 1.188 61 L CA -0.091 54.730 54.840 -0.031 0.000 0.821 61 L CB 0.428 42.467 42.059 -0.033 0.000 1.102 61 L HN 0.810 nan 8.230 nan 0.000 0.470 62 E N 1.971 122.028 120.200 -0.238 0.000 2.558 62 E HA -0.102 4.248 4.350 -0.002 0.000 0.255 62 E C 0.402 176.824 176.600 -0.296 0.000 0.968 62 E CA 0.396 56.518 56.400 -0.464 0.000 0.939 62 E CB 0.771 29.805 29.700 -1.111 0.000 0.921 62 E HN 0.564 nan 8.360 nan 0.000 0.477 63 E N 1.964 122.010 120.200 -0.257 0.000 2.152 63 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 63 E C 1.771 178.291 176.600 -0.133 0.000 0.983 63 E CA 1.291 57.601 56.400 -0.151 0.000 0.818 63 E CB 0.096 29.731 29.700 -0.108 0.000 0.758 63 E HN 0.596 nan 8.360 nan 0.000 0.467 64 S N -0.074 115.519 115.700 -0.178 0.000 2.470 64 S HA 0.011 4.480 4.470 -0.002 0.000 0.225 64 S C 1.579 176.127 174.600 -0.086 0.000 1.006 64 S CA 0.545 58.678 58.200 -0.110 0.000 0.934 64 S CB 0.208 63.357 63.200 -0.085 0.000 0.778 64 S HN 0.171 nan 8.310 nan 0.000 0.517 65 E N -0.973 119.144 120.200 -0.138 0.000 2.713 65 E HA 0.283 4.632 4.350 -0.002 0.000 0.201 65 E C 1.335 177.942 176.600 0.011 0.000 0.935 65 E CA -0.019 56.352 56.400 -0.049 0.000 1.273 65 E CB -0.305 29.399 29.700 0.006 0.000 1.221 65 E HN 0.387 nan 8.360 nan 0.000 0.547 66 F N 2.755 122.599 119.950 -0.177 0.000 2.113 66 F HA -0.131 4.396 4.527 -0.001 0.000 0.297 66 F C 2.422 178.263 175.800 0.068 0.000 1.103 66 F CA 1.863 59.858 58.000 -0.008 0.000 1.248 66 F CB 0.266 39.222 39.000 -0.072 0.000 0.999 66 F HN -0.048 nan 8.300 nan 0.000 0.475 67 E N 0.577 120.824 120.200 0.079 0.000 2.038 67 E HA -0.183 4.166 4.350 -0.002 0.000 0.195 67 E C -0.588 175.994 176.600 -0.030 0.000 1.000 67 E CA 1.905 58.313 56.400 0.012 0.000 0.803 67 E CB -1.521 28.175 29.700 -0.007 0.000 0.750 67 E HN 0.197 nan 8.360 nan 0.000 0.448 68 P HA -0.096 nan 4.420 nan 0.000 0.216 68 P C 1.205 178.490 177.300 -0.025 0.000 1.150 68 P CA 1.207 64.295 63.100 -0.019 0.000 0.837 68 P CB -0.246 31.453 31.700 -0.003 0.000 0.786 69 F N 0.317 120.163 119.950 -0.174 0.000 2.134 69 F HA -0.174 4.352 4.527 -0.001 0.000 0.299 69 F C 1.839 177.511 175.800 -0.215 0.000 1.097 69 F CA 1.426 59.300 58.000 -0.211 0.000 1.264 69 F CB -0.827 37.989 39.000 -0.308 0.000 1.001 69 F HN -0.250 nan 8.300 nan 0.000 0.479 70 I N 1.064 121.324 120.570 -0.516 0.000 2.286 70 I HA -0.220 3.949 4.170 -0.002 0.000 0.248 70 I C 2.318 178.260 176.117 -0.291 0.000 1.115 70 I CA 1.344 62.369 61.300 -0.458 0.000 1.392 70 I CB -1.349 36.573 38.000 -0.130 0.000 1.065 70 I HN 0.298 nan 8.210 nan 0.000 0.418 71 E N 0.387 120.474 120.200 -0.189 0.000 2.072 71 E HA -0.208 4.141 4.350 -0.002 0.000 0.191 71 E C 2.002 178.469 176.600 -0.220 0.000 0.985 71 E CA 0.723 57.028 56.400 -0.159 0.000 0.801 71 E CB -0.130 29.520 29.700 -0.084 0.000 0.750 71 E HN 0.485 nan 8.360 nan 0.000 0.452 72 E N 0.943 121.015 120.200 -0.213 0.000 2.038 72 E HA -0.183 4.166 4.350 -0.002 0.000 0.195 72 E C 2.324 178.783 176.600 -0.234 0.000 1.000 72 E CA 1.284 57.574 56.400 -0.184 0.000 0.803 72 E CB -0.176 29.447 29.700 -0.129 0.000 0.750 72 E HN 0.413 nan 8.360 nan 0.000 0.448 73 I N -0.762 119.599 120.570 -0.349 0.000 3.251 73 I HA -0.067 4.102 4.170 -0.002 0.000 0.277 73 I C 2.250 178.170 176.117 -0.327 0.000 1.268 73 I CA 0.883 61.991 61.300 -0.319 0.000 1.449 73 I CB -0.299 37.458 38.000 -0.404 0.000 1.083 73 I HN -0.106 nan 8.210 nan 0.000 0.464 74 S N 1.983 117.414 115.700 -0.448 0.000 2.392 74 S HA -0.253 4.216 4.470 -0.002 0.000 0.232 74 S C 1.962 176.222 174.600 -0.566 0.000 1.041 74 S CA 2.132 59.867 58.200 -0.774 0.000 1.026 74 S CB -1.650 60.824 63.200 -1.210 0.000 0.845 74 S HN 0.734 nan 8.310 nan 0.000 0.465 75 T N -1.074 113.272 114.554 -0.347 0.000 3.100 75 T HA 0.267 4.616 4.350 -0.002 0.000 0.253 75 T C 1.093 175.709 174.700 -0.140 0.000 1.118 75 T CA 0.235 62.208 62.100 -0.212 0.000 1.058 75 T CB -0.237 68.538 68.868 -0.155 0.000 0.953 75 T HN 0.588 nan 8.240 nan 0.000 0.515 76 K N 1.182 121.497 120.400 -0.141 0.000 2.438 76 K HA 0.423 4.742 4.320 -0.002 0.000 0.205 76 K C 1.080 177.639 176.600 -0.067 0.000 1.033 76 K CA -0.060 56.174 56.287 -0.088 0.000 1.089 76 K CB 0.334 32.787 32.500 -0.079 0.000 0.857 76 K HN 0.548 nan 8.250 nan 0.000 0.522 77 I N -3.330 117.197 120.570 -0.072 0.000 4.009 77 I HA 0.224 4.393 4.170 -0.002 0.000 0.331 77 I C 0.309 176.426 176.117 0.000 0.000 1.462 77 I CA -0.601 60.680 61.300 -0.031 0.000 1.117 77 I CB 0.834 38.818 38.000 -0.028 0.000 1.091 77 I HN -0.162 nan 8.210 nan 0.000 0.410 78 S N 1.861 117.559 115.700 -0.003 0.000 2.546 78 S HA 0.357 4.826 4.470 -0.002 0.000 0.290 78 S C 1.494 176.100 174.600 0.010 0.000 1.290 78 S CA 1.240 59.449 58.200 0.015 0.000 1.069 78 S CB 0.181 63.386 63.200 0.008 0.000 0.846 78 S HN 0.988 nan 8.310 nan 0.000 0.495 79 G N 3.936 112.744 108.800 0.014 0.000 2.225 79 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.254 79 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.254 79 G C 0.096 175.000 174.900 0.008 0.000 0.988 79 G CA 0.391 45.496 45.100 0.008 0.000 0.625 79 G HN 0.707 nan 8.290 nan 0.000 0.527 80 K N 0.839 121.245 120.400 0.011 0.000 2.154 80 K HA 0.410 4.730 4.320 -0.002 0.000 0.264 80 K C 0.371 176.978 176.600 0.012 0.000 1.008 80 K CA -0.259 56.035 56.287 0.013 0.000 0.937 80 K CB 0.682 33.192 32.500 0.017 0.000 1.002 80 K HN 0.180 nan 8.250 nan 0.000 0.469 81 K N 1.700 122.106 120.400 0.010 0.000 2.205 81 K HA 0.272 4.591 4.320 -0.002 0.000 0.279 81 K C -0.362 176.247 176.600 0.015 0.000 1.027 81 K CA -0.613 55.677 56.287 0.005 0.000 0.932 81 K CB 1.202 33.700 32.500 -0.002 0.000 1.032 81 K HN 0.349 nan 8.250 nan 0.000 0.466 82 V N -1.550 118.369 119.914 0.008 0.000 2.925 82 V HA 0.880 4.999 4.120 -0.002 0.000 0.311 82 V C -1.112 174.997 176.094 0.026 0.000 1.104 82 V CA -1.060 61.254 62.300 0.023 0.000 0.954 82 V CB 1.794 33.616 31.823 -0.001 0.000 1.022 82 V HN 0.806 nan 8.190 nan 0.000 0.427 83 A N 4.423 127.294 122.820 0.084 0.000 2.356 83 A HA 0.929 5.248 4.320 -0.002 0.000 0.310 83 A C -0.973 176.784 177.584 0.288 0.000 1.075 83 A CA -0.703 51.435 52.037 0.169 0.000 0.746 83 A CB 1.336 20.382 19.000 0.075 0.000 1.221 83 A HN 1.036 nan 8.150 nan 0.000 0.443 84 L N 2.336 123.726 121.223 0.279 0.000 2.346 84 L HA 0.887 5.226 4.340 -0.002 0.000 0.274 84 L C -0.542 176.500 176.870 0.288 0.000 1.007 84 L CA -0.688 54.249 54.840 0.160 0.000 0.818 84 L CB 1.701 43.618 42.059 -0.236 0.000 1.284 84 L HN 0.863 nan 8.230 nan 0.000 0.424 85 F N -0.314 119.697 119.950 0.101 0.000 2.711 85 F HA 0.990 5.516 4.527 -0.002 0.000 0.313 85 F C -0.344 175.548 175.800 0.154 0.000 1.141 85 F CA -0.854 57.153 58.000 0.012 0.000 0.941 85 F CB 1.853 40.829 39.000 -0.040 0.000 1.349 85 F HN 0.598 nan 8.300 nan 0.000 0.464 86 G N 0.266 109.259 108.800 0.322 0.000 2.358 86 G HA2 0.455 4.414 3.960 -0.002 0.000 0.301 86 G HA3 0.455 4.414 3.960 -0.002 0.000 0.301 86 G C -2.137 173.043 174.900 0.466 0.000 1.539 86 G CA -0.426 44.886 45.100 0.353 0.000 0.893 86 G HN 0.910 nan 8.290 nan 0.000 0.636 87 S N -0.692 115.179 115.700 0.285 0.000 2.616 87 S HA 0.887 5.356 4.470 -0.002 0.000 0.277 87 S C -0.402 174.209 174.600 0.018 0.000 1.234 87 S CA -0.418 57.872 58.200 0.149 0.000 1.028 87 S CB 0.671 63.877 63.200 0.009 0.000 0.988 87 S HN 1.519 nan 8.310 nan 0.000 0.522 88 Y N 0.281 120.459 120.300 -0.204 0.000 2.677 88 Y HA 0.837 5.387 4.550 -0.000 0.000 0.334 88 Y C 0.460 176.156 175.900 -0.340 0.000 1.154 88 Y CA -0.593 57.224 58.100 -0.472 0.000 1.070 88 Y CB 0.672 38.810 38.460 -0.535 0.000 1.294 88 Y HN 0.597 nan 8.280 nan 0.000 0.475 89 G N -0.005 108.531 108.800 -0.440 0.000 2.478 89 G HA2 0.097 4.056 3.960 -0.002 0.000 0.211 89 G HA3 0.097 4.056 3.960 -0.002 0.000 0.211 89 G C 0.074 174.908 174.900 -0.110 0.000 1.726 89 G CA 0.009 44.891 45.100 -0.363 0.000 0.725 89 G HN 0.940 nan 8.290 nan 0.000 0.654 90 W N 1.551 122.878 121.300 0.046 0.000 2.942 90 W HA 0.568 5.226 4.660 -0.003 0.000 0.263 90 W C 1.038 177.638 176.519 0.135 0.000 1.296 90 W CA -0.262 57.125 57.345 0.071 0.000 1.504 90 W CB -0.443 29.035 29.460 0.029 0.000 1.096 90 W HN 0.344 nan 8.180 nan 0.000 0.639 91 G N 1.553 110.397 108.800 0.073 0.000 2.508 91 G HA2 0.247 4.206 3.960 -0.002 0.000 0.278 91 G HA3 0.247 4.206 3.960 -0.002 0.000 0.278 91 G C -0.349 174.645 174.900 0.157 0.000 1.389 91 G CA 0.247 45.428 45.100 0.135 0.000 1.050 91 G HN 0.203 nan 8.290 nan 0.000 0.522 92 D N -3.508 116.914 120.400 0.038 0.000 2.623 92 D HA 0.343 4.982 4.640 -0.002 0.000 0.252 92 D C 1.122 177.316 176.300 -0.177 0.000 1.294 92 D CA 0.317 54.295 54.000 -0.036 0.000 0.824 92 D CB 0.043 40.866 40.800 0.037 0.000 1.070 92 D HN 1.151 nan 8.370 nan 0.000 0.487 93 G N 0.981 109.646 108.800 -0.225 0.000 2.144 93 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.218 93 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.218 93 G C 1.063 175.968 174.900 0.008 0.000 0.988 93 G CA 0.401 45.433 45.100 -0.114 0.000 0.659 93 G HN 0.444 nan 8.290 nan 0.000 0.522 94 K N 0.504 120.961 120.400 0.094 0.000 2.074 94 K HA -0.122 4.197 4.320 -0.002 0.000 0.209 94 K C 2.138 178.814 176.600 0.127 0.000 1.048 94 K CA 2.539 58.877 56.287 0.084 0.000 0.926 94 K CB -0.744 31.813 32.500 0.094 0.000 0.713 94 K HN 0.903 nan 8.250 nan 0.000 0.444 95 W N -0.190 121.064 121.300 -0.077 0.000 2.374 95 W HA -0.188 4.471 4.660 -0.002 0.000 0.288 95 W C 1.712 178.235 176.519 0.008 0.000 1.218 95 W CA 1.056 58.370 57.345 -0.051 0.000 1.245 95 W CB -0.391 29.017 29.460 -0.086 0.000 1.126 95 W HN 0.148 nan 8.180 nan 0.000 0.545 96 M N 1.525 120.565 119.600 -0.932 0.000 2.236 96 M HA 0.074 4.553 4.480 -0.002 0.000 0.266 96 M C 2.229 178.304 176.300 -0.375 0.000 1.070 96 M CA 1.612 56.331 55.300 -0.969 0.000 1.137 96 M CB -0.563 31.269 32.600 -1.280 0.000 1.378 96 M HN -0.008 nan 8.290 nan 0.000 0.426 97 R N 0.002 120.352 120.500 -0.250 0.000 2.081 97 R HA -0.142 4.197 4.340 -0.002 0.000 0.235 97 R C 1.613 177.860 176.300 -0.087 0.000 1.131 97 R CA 1.600 57.617 56.100 -0.138 0.000 0.960 97 R CB -0.589 29.658 30.300 -0.089 0.000 0.856 97 R HN 0.416 nan 8.270 nan 0.000 0.436 98 D N 0.081 120.449 120.400 -0.053 0.000 2.117 98 D HA -0.149 4.490 4.640 -0.002 0.000 0.198 98 D C 1.583 177.910 176.300 0.044 0.000 0.982 98 D CA 0.822 54.818 54.000 -0.006 0.000 0.828 98 D CB -0.237 40.578 40.800 0.025 0.000 0.967 98 D HN 0.033 nan 8.370 nan 0.000 0.464 99 F N 2.104 121.954 119.950 -0.167 0.000 2.102 99 F HA -0.123 4.403 4.527 -0.002 0.000 0.298 99 F C 2.253 177.971 175.800 -0.137 0.000 1.105 99 F CA 1.311 59.227 58.000 -0.140 0.000 1.239 99 F CB -0.512 38.363 39.000 -0.208 0.000 0.991 99 F HN -0.018 nan 8.300 nan 0.000 0.474 100 E N 0.025 120.158 120.200 -0.111 0.000 2.051 100 E HA -0.274 4.075 4.350 -0.002 0.000 0.192 100 E C 2.276 178.792 176.600 -0.139 0.000 0.991 100 E CA 1.408 57.690 56.400 -0.197 0.000 0.799 100 E CB -0.440 29.157 29.700 -0.171 0.000 0.748 100 E HN 0.601 nan 8.360 nan 0.000 0.449 101 E N 0.668 120.808 120.200 -0.100 0.000 2.085 101 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 101 E C 2.323 178.833 176.600 -0.149 0.000 0.994 101 E CA 0.916 57.256 56.400 -0.100 0.000 0.801 101 E CB -0.099 29.558 29.700 -0.073 0.000 0.743 101 E HN 0.129 nan 8.360 nan 0.000 0.453 102 R N -0.290 120.116 120.500 -0.157 0.000 2.070 102 R HA -0.144 4.195 4.340 -0.002 0.000 0.233 102 R C 2.329 178.308 176.300 -0.535 0.000 1.137 102 R CA 1.718 57.619 56.100 -0.331 0.000 0.945 102 R CB -0.122 30.069 30.300 -0.182 0.000 0.845 102 R HN 0.252 nan 8.270 nan 0.000 0.430 103 M N 0.862 120.296 119.600 -0.276 0.000 2.159 103 M HA -0.156 4.323 4.480 -0.002 0.000 0.263 103 M C 1.881 178.104 176.300 -0.129 0.000 1.063 103 M CA 1.242 56.439 55.300 -0.173 0.000 1.110 103 M CB -1.501 31.002 32.600 -0.161 0.000 1.374 103 M HN 0.249 nan 8.290 nan 0.000 0.411 104 N N 0.384 118.999 118.700 -0.142 0.000 2.120 104 N HA -0.098 4.641 4.740 -0.002 0.000 0.188 104 N C 1.739 177.202 175.510 -0.079 0.000 1.024 104 N CA 1.581 54.578 53.050 -0.089 0.000 0.852 104 N CB -0.076 38.360 38.487 -0.085 0.000 1.003 104 N HN 0.431 nan 8.380 nan 0.000 0.424 105 G N -0.736 107.973 108.800 -0.152 0.000 2.470 105 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.220 105 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.220 105 G C 0.820 175.720 174.900 -0.000 0.000 1.121 105 G CA 0.393 45.422 45.100 -0.118 0.000 0.766 105 G HN 0.340 nan 8.290 nan 0.000 0.553 106 Y N 0.258 120.550 120.300 -0.013 0.000 2.529 106 Y HA 0.304 4.853 4.550 -0.002 0.000 0.290 106 Y C 2.164 178.052 175.900 -0.021 0.000 1.177 106 Y CA -0.582 57.507 58.100 -0.018 0.000 1.305 106 Y CB -0.131 38.316 38.460 -0.023 0.000 1.047 106 Y HN 0.296 nan 8.280 nan 0.000 0.522 107 G N -1.324 107.543 108.800 0.112 0.000 2.159 107 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.227 107 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.227 107 G C 0.161 175.086 174.900 0.041 0.000 0.986 107 G CA -0.167 44.969 45.100 0.059 0.000 0.651 107 G HN 0.274 nan 8.290 nan 0.000 0.523 108 C N -0.152 119.176 119.300 0.046 0.000 2.595 108 C HA 0.658 5.117 4.460 -0.002 0.000 0.384 108 C C 1.146 176.134 174.990 -0.002 0.000 1.289 108 C CA -0.083 58.949 59.018 0.023 0.000 2.372 108 C CB 1.431 29.185 27.740 0.024 0.000 2.593 108 C HN 0.752 nan 8.230 nan 0.000 0.639 109 V N 3.825 123.736 119.914 -0.006 0.000 2.347 109 V HA 0.418 4.537 4.120 -0.002 0.000 0.280 109 V C -0.316 175.765 176.094 -0.020 0.000 1.021 109 V CA -0.140 62.151 62.300 -0.014 0.000 0.847 109 V CB 1.203 33.020 31.823 -0.009 0.000 0.990 109 V HN 0.701 nan 8.190 nan 0.000 0.444 110 V N 8.528 128.424 119.914 -0.031 0.000 2.370 110 V HA 0.071 4.190 4.120 -0.002 0.000 0.257 110 V C 1.431 177.515 176.094 -0.016 0.000 1.064 110 V CA 0.664 62.944 62.300 -0.034 0.000 0.975 110 V CB 0.830 32.619 31.823 -0.058 0.000 1.067 110 V HN 0.958 nan 8.190 nan 0.000 0.485 111 V N 1.646 121.552 119.914 -0.012 0.000 2.407 111 V HA 0.010 4.129 4.120 -0.002 0.000 0.248 111 V C 0.823 176.914 176.094 -0.006 0.000 1.055 111 V CA 1.388 63.678 62.300 -0.017 0.000 1.049 111 V CB -0.237 31.565 31.823 -0.036 0.000 0.662 111 V HN 0.725 nan 8.190 nan 0.000 0.455 112 E N -0.207 120.008 120.200 0.026 0.000 2.410 112 E HA 0.451 4.800 4.350 -0.002 0.000 0.269 112 E C -0.655 176.022 176.600 0.129 0.000 0.937 112 E CA -0.530 55.919 56.400 0.081 0.000 0.793 112 E CB 1.898 31.660 29.700 0.104 0.000 1.314 112 E HN 0.309 nan 8.360 nan 0.000 0.447 113 T N 3.015 117.648 114.554 0.131 0.000 2.888 113 T HA 0.209 4.558 4.350 -0.002 0.000 0.301 113 T C -2.260 172.501 174.700 0.102 0.000 1.001 113 T CA -0.822 61.323 62.100 0.076 0.000 1.147 113 T CB 0.218 69.113 68.868 0.046 0.000 0.931 113 T HN 0.055 nan 8.240 nan 0.000 0.541 114 P HA 0.112 nan 4.420 nan 0.000 0.265 114 P C -0.682 176.512 177.300 -0.177 0.000 1.193 114 P CA -0.490 62.574 63.100 -0.060 0.000 0.765 114 P CB 0.357 31.970 31.700 -0.145 0.000 0.823 115 L N 5.861 126.848 121.223 -0.394 0.000 2.257 115 L HA 0.465 4.804 4.340 -0.002 0.000 0.290 115 L C -0.408 176.386 176.870 -0.127 0.000 1.044 115 L CA -0.200 54.375 54.840 -0.442 0.000 0.810 115 L CB -0.288 41.143 42.059 -1.047 0.000 1.193 115 L HN 0.246 nan 8.230 nan 0.000 0.425 116 I N 3.524 124.093 120.570 -0.003 0.000 2.509 116 I HA 0.781 4.950 4.170 -0.002 0.000 0.293 116 I C -1.269 175.028 176.117 0.299 0.000 1.020 116 I CA -0.877 60.556 61.300 0.222 0.000 1.088 116 I CB 2.073 40.202 38.000 0.215 0.000 1.267 116 I HN 0.261 nan 8.210 nan 0.000 0.430 117 V N 4.895 124.998 119.914 0.315 0.000 2.709 117 V HA 0.332 4.451 4.120 -0.002 0.000 0.308 117 V C -0.251 175.771 176.094 -0.121 0.000 1.062 117 V CA -0.521 61.851 62.300 0.121 0.000 0.901 117 V CB 1.869 33.716 31.823 0.040 0.000 1.003 117 V HN 0.876 nan 8.190 nan 0.000 0.425 118 Q N 4.767 124.344 119.800 -0.372 0.000 2.288 118 Q HA 0.267 4.606 4.340 -0.002 0.000 0.258 118 Q C 0.402 176.191 176.000 -0.351 0.000 0.957 118 Q CA 0.155 55.523 55.803 -0.726 0.000 0.919 118 Q CB 0.384 28.748 28.738 -0.624 0.000 1.185 118 Q HN 0.878 nan 8.270 nan 0.000 0.408 119 N N 1.800 120.302 118.700 -0.329 0.000 1.220 119 N HA -0.303 4.436 4.740 -0.002 0.000 0.114 119 N C -0.397 175.041 175.510 -0.120 0.000 0.835 119 N CA 1.181 54.122 53.050 -0.182 0.000 0.863 119 N CB -0.664 37.741 38.487 -0.135 0.000 0.992 119 N HN 0.817 nan 8.380 nan 0.000 0.632 120 E N 3.359 123.507 120.200 -0.085 0.000 2.354 120 E HA 0.253 4.602 4.350 -0.002 0.000 0.269 120 E C -2.388 174.179 176.600 -0.055 0.000 1.036 120 E CA -1.400 54.963 56.400 -0.062 0.000 0.876 120 E CB 0.524 30.194 29.700 -0.051 0.000 1.009 120 E HN 0.111 nan 8.360 nan 0.000 0.416 121 P HA 0.075 nan 4.420 nan 0.000 0.279 121 P C -0.668 176.612 177.300 -0.034 0.000 1.318 121 P CA 0.243 63.322 63.100 -0.036 0.000 0.819 121 P CB 0.796 32.477 31.700 -0.033 0.000 0.927 122 D N 2.208 122.589 120.400 -0.031 0.000 3.234 122 D HA -0.035 4.604 4.640 -0.002 0.000 0.281 122 D C 0.856 177.144 176.300 -0.020 0.000 1.405 122 D CA 0.472 54.456 54.000 -0.026 0.000 1.115 122 D CB 0.413 41.198 40.800 -0.026 0.000 1.198 122 D HN 0.118 nan 8.370 nan 0.000 0.388 123 E N 0.782 120.971 120.200 -0.018 0.000 2.208 123 E HA 0.075 4.424 4.350 -0.002 0.000 0.193 123 E C 1.494 178.088 176.600 -0.010 0.000 0.988 123 E CA 0.766 57.159 56.400 -0.012 0.000 0.828 123 E CB 0.029 29.723 29.700 -0.010 0.000 0.763 123 E HN 0.231 nan 8.360 nan 0.000 0.478 124 A N 0.846 123.658 122.820 -0.013 0.000 2.302 124 A HA -0.003 4.316 4.320 -0.002 0.000 0.219 124 A C 1.396 178.971 177.584 -0.014 0.000 1.243 124 A CA 0.034 52.065 52.037 -0.011 0.000 0.856 124 A CB -0.250 18.744 19.000 -0.010 0.000 0.893 124 A HN 0.106 nan 8.150 nan 0.000 0.491 125 E N -0.524 119.667 120.200 -0.017 0.000 2.070 125 E HA -0.295 4.054 4.350 -0.002 0.000 0.197 125 E C 2.013 178.605 176.600 -0.013 0.000 1.004 125 E CA 1.638 58.027 56.400 -0.020 0.000 0.805 125 E CB -0.036 29.652 29.700 -0.020 0.000 0.744 125 E HN 0.685 nan 8.360 nan 0.000 0.451 126 Q N 1.081 120.877 119.800 -0.006 0.000 2.119 126 Q HA -0.161 4.178 4.340 -0.002 0.000 0.201 126 Q C 1.502 177.508 176.000 0.010 0.000 0.972 126 Q CA 1.516 57.319 55.803 0.001 0.000 0.847 126 Q CB -0.049 28.690 28.738 0.002 0.000 0.903 126 Q HN 0.192 nan 8.270 nan 0.000 0.433 127 D N -0.885 119.520 120.400 0.010 0.000 2.149 127 D HA -0.172 4.467 4.640 -0.002 0.000 0.198 127 D C 1.808 178.128 176.300 0.033 0.000 0.990 127 D CA 1.321 55.334 54.000 0.021 0.000 0.839 127 D CB -0.370 40.433 40.800 0.006 0.000 0.948 127 D HN 0.341 nan 8.370 nan 0.000 0.460 128 C N 0.481 119.784 119.300 0.004 0.000 2.453 128 C HA -0.036 4.424 4.460 -0.002 0.000 0.277 128 C C 2.901 177.913 174.990 0.037 0.000 1.262 128 C CA -0.104 58.912 59.018 -0.004 0.000 1.718 128 C CB -0.931 26.778 27.740 -0.052 0.000 2.031 128 C HN 0.324 nan 8.230 nan 0.000 0.480 129 I N 0.932 121.509 120.570 0.013 0.000 2.208 129 I HA -0.191 3.978 4.170 -0.002 0.000 0.245 129 I C 2.554 178.687 176.117 0.028 0.000 1.097 129 I CA 1.394 62.699 61.300 0.008 0.000 1.363 129 I CB -0.537 37.461 38.000 -0.003 0.000 1.051 129 I HN 0.342 nan 8.210 nan 0.000 0.413 130 E N 0.339 120.568 120.200 0.047 0.000 2.153 130 E HA -0.234 4.115 4.350 -0.002 0.000 0.194 130 E C 1.996 178.650 176.600 0.090 0.000 0.988 130 E CA 1.224 57.656 56.400 0.054 0.000 0.811 130 E CB -0.431 29.302 29.700 0.055 0.000 0.746 130 E HN 0.447 nan 8.360 nan 0.000 0.466 131 F N 1.362 121.287 119.950 -0.042 0.000 2.146 131 F HA -0.047 4.479 4.527 -0.001 0.000 0.298 131 F C 2.218 177.986 175.800 -0.053 0.000 1.096 131 F CA 1.710 59.684 58.000 -0.044 0.000 1.275 131 F CB -0.556 38.410 39.000 -0.057 0.000 1.008 131 F HN 0.020 nan 8.300 nan 0.000 0.480 132 G N 0.208 108.997 108.800 -0.018 0.000 2.418 132 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.217 132 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.217 132 G C 1.772 176.601 174.900 -0.119 0.000 1.158 132 G CA 0.794 45.828 45.100 -0.110 0.000 0.771 132 G HN 0.336 nan 8.290 nan 0.000 0.545 133 K N 0.329 120.687 120.400 -0.069 0.000 2.097 133 K HA -0.027 4.292 4.320 -0.002 0.000 0.205 133 K C 2.530 179.081 176.600 -0.082 0.000 1.050 133 K CA 1.050 57.301 56.287 -0.059 0.000 0.938 133 K CB -0.109 32.374 32.500 -0.029 0.000 0.718 133 K HN 0.214 nan 8.250 nan 0.000 0.442 134 K N 0.766 121.102 120.400 -0.108 0.000 2.057 134 K HA -0.062 4.257 4.320 -0.002 0.000 0.206 134 K C 2.070 178.569 176.600 -0.168 0.000 1.050 134 K CA 1.101 57.315 56.287 -0.121 0.000 0.935 134 K CB -0.067 32.362 32.500 -0.117 0.000 0.715 134 K HN 0.084 nan 8.250 nan 0.000 0.439 135 I N 0.794 121.207 120.570 -0.260 0.000 2.252 135 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 135 I C 2.223 178.260 176.117 -0.133 0.000 1.102 135 I CA 0.961 62.117 61.300 -0.240 0.000 1.385 135 I CB -0.248 37.557 38.000 -0.324 0.000 1.064 135 I HN 0.111 nan 8.210 nan 0.000 0.414 136 A N 0.023 122.778 122.820 -0.110 0.000 2.209 136 A HA -0.142 4.177 4.320 -0.002 0.000 0.212 136 A C 1.755 179.306 177.584 -0.054 0.000 1.158 136 A CA 1.372 53.369 52.037 -0.067 0.000 0.742 136 A CB -0.749 18.218 19.000 -0.055 0.000 0.790 136 A HN 0.455 nan 8.150 nan 0.000 0.472 137 N N -0.927 117.736 118.700 -0.062 0.000 2.230 137 N HA 0.272 5.011 4.740 -0.002 0.000 0.202 137 N C 0.155 175.639 175.510 -0.043 0.000 1.119 137 N CA -0.039 52.983 53.050 -0.046 0.000 0.851 137 N CB -0.009 38.451 38.487 -0.044 0.000 0.990 137 N HN 0.454 nan 8.380 nan 0.000 0.497 138 I N 0.000 120.540 120.570 -0.050 0.000 2.984 138 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 138 I CA 0.000 61.275 61.300 -0.043 0.000 1.566 138 I CB 0.000 37.968 38.000 -0.054 0.000 1.214 138 I HN 0.000 nan 8.210 nan 0.000 0.494