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 5nul_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIVYWSGTG NTEKMAELIA KGIIESGKDV NTINVSDVNI DELLNEDILI DATA SEQUENCE LGCSAMTDEV 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 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 K N 1.334 121.780 120.400 0.076 0.000 2.464 2 K HA 0.787 5.106 4.320 -0.001 0.000 0.253 2 K C -1.727 174.966 176.600 0.155 0.000 0.933 2 K CA -0.636 55.714 56.287 0.106 0.000 0.801 2 K CB 2.764 35.328 32.500 0.106 0.000 1.271 2 K HN 0.478 nan 8.250 nan 0.000 0.430 3 I N 2.309 122.994 120.570 0.193 0.000 2.406 3 I HA 0.345 4.514 4.170 -0.001 0.000 0.290 3 I C -0.854 175.471 176.117 0.347 0.000 0.999 3 I CA -1.136 60.345 61.300 0.302 0.000 1.124 3 I CB 1.996 40.168 38.000 0.286 0.000 1.289 3 I HN 0.169 nan 8.210 nan 0.000 0.441 4 V N 7.082 127.228 119.914 0.387 0.000 2.540 4 V HA 0.530 4.649 4.120 -0.001 0.000 0.302 4 V C -1.009 175.316 176.094 0.385 0.000 1.035 4 V CA -0.636 61.811 62.300 0.244 0.000 0.873 4 V CB 1.521 33.383 31.823 0.065 0.000 0.992 4 V HN 0.665 nan 8.190 nan 0.000 0.428 5 Y N 2.233 122.663 120.300 0.216 0.000 2.625 5 Y HA 0.809 5.358 4.550 -0.001 0.000 0.338 5 Y C -1.591 174.426 175.900 0.195 0.000 1.123 5 Y CA -2.055 56.163 58.100 0.197 0.000 1.046 5 Y CB 1.425 39.982 38.460 0.161 0.000 1.299 5 Y HN 0.626 nan 8.280 nan 0.000 0.464 6 W N 1.928 123.209 121.300 -0.031 0.000 2.785 6 W HA 0.741 5.401 4.660 -0.001 0.000 0.333 6 W C -1.430 175.138 176.519 0.082 0.000 1.062 6 W CA -0.694 56.620 57.345 -0.052 0.000 1.233 6 W CB 2.265 31.701 29.460 -0.041 0.000 1.413 6 W HN 0.730 nan 8.180 nan 0.000 0.489 7 S N 3.154 118.369 115.700 -0.809 0.000 2.619 7 S HA 0.486 4.955 4.470 -0.001 0.000 0.280 7 S C 0.413 174.262 174.600 -1.251 0.000 1.150 7 S CA -0.015 57.784 58.200 -0.669 0.000 0.978 7 S CB 1.194 64.308 63.200 -0.144 0.000 1.041 7 S HN 0.833 nan 8.310 nan 0.000 0.485 8 G N 1.446 109.643 108.800 -1.004 0.000 2.595 8 G HA2 0.080 4.039 3.960 -0.001 0.000 0.213 8 G HA3 0.080 4.039 3.960 -0.001 0.000 0.213 8 G C 1.042 175.802 174.900 -0.234 0.000 1.141 8 G CA 0.984 45.734 45.100 -0.583 0.000 0.806 8 G HN 0.906 nan 8.290 nan 0.000 0.530 9 T N -4.780 109.668 114.554 -0.176 0.000 3.058 9 T HA 0.438 4.787 4.350 -0.001 0.000 0.278 9 T C 1.543 176.185 174.700 -0.098 0.000 0.974 9 T CA 0.897 62.937 62.100 -0.100 0.000 0.893 9 T CB 0.712 69.548 68.868 -0.053 0.000 1.138 9 T HN 1.289 nan 8.240 nan 0.000 0.529 10 G N 1.549 110.274 108.800 -0.124 0.000 2.201 10 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.212 10 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.212 10 G C 0.731 175.579 174.900 -0.087 0.000 0.994 10 G CA 0.261 45.302 45.100 -0.098 0.000 0.644 10 G HN 0.541 nan 8.290 nan 0.000 0.508 11 N N 0.132 118.786 118.700 -0.077 0.000 2.106 11 N HA -0.044 4.695 4.740 -0.001 0.000 0.188 11 N C 2.117 177.611 175.510 -0.026 0.000 1.029 11 N CA 1.708 54.725 53.050 -0.054 0.000 0.848 11 N CB -0.188 38.264 38.487 -0.058 0.000 1.007 11 N HN 0.331 nan 8.380 nan 0.000 0.423 12 T N 0.607 115.156 114.554 -0.009 0.000 2.867 12 T HA -0.134 4.215 4.350 -0.001 0.000 0.268 12 T C 1.634 176.312 174.700 -0.037 0.000 1.057 12 T CA 0.847 62.989 62.100 0.071 0.000 1.136 12 T CB -0.134 68.785 68.868 0.085 0.000 0.874 12 T HN 0.324 nan 8.240 nan 0.000 0.466 13 E N 0.946 121.029 120.200 -0.196 0.000 2.077 13 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 13 E C 2.193 178.604 176.600 -0.315 0.000 0.989 13 E CA 1.177 57.272 56.400 -0.508 0.000 0.800 13 E CB -0.011 29.534 29.700 -0.259 0.000 0.746 13 E HN 0.166 nan 8.360 nan 0.000 0.452 14 K N 0.574 120.881 120.400 -0.156 0.000 2.057 14 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 14 K C 2.043 178.589 176.600 -0.091 0.000 1.049 14 K CA 1.712 57.936 56.287 -0.105 0.000 0.931 14 K CB -0.227 32.232 32.500 -0.068 0.000 0.714 14 K HN 0.167 nan 8.250 nan 0.000 0.440 15 M N -0.243 119.329 119.600 -0.046 0.000 2.080 15 M HA -0.176 4.303 4.480 -0.001 0.000 0.260 15 M C 2.236 178.443 176.300 -0.155 0.000 1.068 15 M CA 1.891 57.170 55.300 -0.035 0.000 1.109 15 M CB -0.486 32.195 32.600 0.135 0.000 1.342 15 M HN 0.294 nan 8.290 nan 0.000 0.405 16 A N 0.370 123.115 122.820 -0.124 0.000 1.883 16 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 16 A C 1.909 179.394 177.584 -0.164 0.000 1.186 16 A CA 2.012 53.937 52.037 -0.186 0.000 0.624 16 A CB -0.795 18.068 19.000 -0.229 0.000 0.822 16 A HN 0.565 nan 8.150 nan 0.000 0.444 17 E N -0.348 119.758 120.200 -0.156 0.000 2.077 17 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 17 E C 1.939 178.492 176.600 -0.079 0.000 0.989 17 E CA 1.225 57.566 56.400 -0.099 0.000 0.800 17 E CB -0.276 29.370 29.700 -0.091 0.000 0.746 17 E HN 0.643 nan 8.360 nan 0.000 0.452 18 L N 0.466 121.636 121.223 -0.087 0.000 2.109 18 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 18 L C 2.371 179.200 176.870 -0.068 0.000 1.086 18 L CA 0.707 55.508 54.840 -0.065 0.000 0.760 18 L CB -0.229 41.797 42.059 -0.055 0.000 0.910 18 L HN 0.143 nan 8.230 nan 0.000 0.437 19 I N -0.057 120.446 120.570 -0.111 0.000 2.226 19 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 19 I C 2.794 178.863 176.117 -0.081 0.000 1.100 19 I CA 1.174 62.411 61.300 -0.105 0.000 1.374 19 I CB -0.439 37.425 38.000 -0.226 0.000 1.057 19 I HN 0.205 nan 8.210 nan 0.000 0.413 20 A N 0.685 123.462 122.820 -0.072 0.000 1.902 20 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 20 A C 2.390 179.954 177.584 -0.033 0.000 1.181 20 A CA 1.945 53.959 52.037 -0.039 0.000 0.623 20 A CB -0.564 18.424 19.000 -0.021 0.000 0.818 20 A HN 0.347 nan 8.150 nan 0.000 0.443 21 K N -0.654 119.726 120.400 -0.035 0.000 2.063 21 K HA -0.147 4.172 4.320 -0.001 0.000 0.208 21 K C 2.023 178.608 176.600 -0.025 0.000 1.048 21 K CA 1.534 57.805 56.287 -0.026 0.000 0.928 21 K CB -0.548 31.936 32.500 -0.027 0.000 0.713 21 K HN 0.406 nan 8.250 nan 0.000 0.442 22 G N 1.252 110.034 108.800 -0.030 0.000 2.418 22 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.217 22 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.217 22 G C 1.505 176.384 174.900 -0.035 0.000 1.158 22 G CA 0.951 46.034 45.100 -0.029 0.000 0.771 22 G HN 0.274 nan 8.290 nan 0.000 0.545 23 I N 0.502 121.046 120.570 -0.043 0.000 2.226 23 I HA -0.137 4.033 4.170 -0.001 0.000 0.245 23 I C 2.648 178.749 176.117 -0.027 0.000 1.100 23 I CA 0.835 62.110 61.300 -0.042 0.000 1.374 23 I CB -0.165 37.809 38.000 -0.043 0.000 1.057 23 I HN 0.155 nan 8.210 nan 0.000 0.413 24 I N 0.434 120.992 120.570 -0.021 0.000 2.252 24 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 24 I C 2.365 178.473 176.117 -0.014 0.000 1.102 24 I CA 1.421 62.712 61.300 -0.014 0.000 1.385 24 I CB -0.419 37.574 38.000 -0.011 0.000 1.064 24 I HN 0.226 nan 8.210 nan 0.000 0.414 25 E N 0.425 120.615 120.200 -0.016 0.000 2.204 25 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 25 E C 2.080 178.671 176.600 -0.014 0.000 0.990 25 E CA 1.181 57.573 56.400 -0.014 0.000 0.821 25 E CB -0.056 29.636 29.700 -0.014 0.000 0.750 25 E HN 0.349 nan 8.360 nan 0.000 0.477 26 S N -0.869 114.820 115.700 -0.018 0.000 2.607 26 S HA 0.056 4.525 4.470 -0.001 0.000 0.224 26 S C 1.292 175.882 174.600 -0.016 0.000 0.969 26 S CA 0.630 58.818 58.200 -0.019 0.000 0.927 26 S CB 0.499 63.683 63.200 -0.026 0.000 0.772 26 S HN 0.542 nan 8.310 nan 0.000 0.533 27 G N 1.067 109.859 108.800 -0.013 0.000 2.179 27 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.220 27 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.220 27 G C -0.094 174.800 174.900 -0.009 0.000 0.990 27 G CA -0.310 44.784 45.100 -0.010 0.000 0.646 27 G HN 0.454 nan 8.290 nan 0.000 0.517 28 K N -0.090 120.303 120.400 -0.012 0.000 2.211 28 K HA 0.603 4.922 4.320 -0.001 0.000 0.237 28 K C -0.883 175.713 176.600 -0.006 0.000 1.002 28 K CA -0.870 55.411 56.287 -0.009 0.000 0.885 28 K CB 1.352 33.844 32.500 -0.013 0.000 1.136 28 K HN 0.083 nan 8.250 nan 0.000 0.448 29 D N 0.228 120.627 120.400 -0.001 0.000 2.326 29 D HA 0.542 5.182 4.640 -0.001 0.000 0.251 29 D C -1.702 174.602 176.300 0.008 0.000 1.023 29 D CA -0.586 53.417 54.000 0.004 0.000 0.966 29 D CB 1.693 42.497 40.800 0.007 0.000 1.156 29 D HN 0.165 nan 8.370 nan 0.000 0.494 30 V N 1.677 121.600 119.914 0.014 0.000 3.023 30 V HA 0.439 4.558 4.120 -0.001 0.000 0.294 30 V C -1.785 174.330 176.094 0.036 0.000 1.324 30 V CA -0.690 61.625 62.300 0.025 0.000 0.979 30 V CB 1.953 33.787 31.823 0.018 0.000 1.093 30 V HN 0.713 nan 8.190 nan 0.000 0.434 31 N N 2.348 121.079 118.700 0.052 0.000 2.362 31 N HA 0.708 5.447 4.740 -0.001 0.000 0.298 31 N C -1.146 174.422 175.510 0.096 0.000 1.048 31 N CA -0.528 52.560 53.050 0.063 0.000 0.858 31 N CB 2.078 40.599 38.487 0.057 0.000 1.218 31 N HN 0.696 nan 8.380 nan 0.000 0.488 32 T N 2.204 116.826 114.554 0.113 0.000 2.749 32 T HA 0.502 4.852 4.350 -0.001 0.000 0.287 32 T C -0.208 174.621 174.700 0.214 0.000 0.970 32 T CA -0.282 61.932 62.100 0.189 0.000 0.980 32 T CB 0.135 69.100 68.868 0.161 0.000 0.924 32 T HN 0.267 nan 8.240 nan 0.000 0.456 33 I N 3.435 124.144 120.570 0.230 0.000 2.466 33 I HA 0.341 4.510 4.170 -0.001 0.000 0.289 33 I C 0.182 176.231 176.117 -0.113 0.000 1.026 33 I CA -1.023 60.327 61.300 0.084 0.000 1.078 33 I CB 1.689 39.708 38.000 0.031 0.000 1.249 33 I HN 0.467 nan 8.210 nan 0.000 0.429 34 N N 4.376 122.919 118.700 -0.261 0.000 2.518 34 N HA 0.021 4.760 4.740 -0.001 0.000 0.266 34 N C 0.950 176.228 175.510 -0.387 0.000 1.196 34 N CA 0.264 52.928 53.050 -0.643 0.000 0.947 34 N CB 1.981 40.239 38.487 -0.382 0.000 1.098 34 N HN 0.574 nan 8.380 nan 0.000 0.450 35 V N 3.555 123.238 119.914 -0.385 0.000 2.453 35 V HA -0.266 3.854 4.120 -0.001 0.000 0.252 35 V C 2.159 178.138 176.094 -0.192 0.000 1.068 35 V CA 2.818 64.931 62.300 -0.310 0.000 1.070 35 V CB -0.642 31.091 31.823 -0.149 0.000 0.664 35 V HN 0.860 nan 8.190 nan 0.000 0.461 36 S N -0.841 114.802 115.700 -0.095 0.000 2.447 36 S HA -0.117 4.352 4.470 -0.001 0.000 0.233 36 S C 1.328 175.897 174.600 -0.051 0.000 1.006 36 S CA 1.215 59.393 58.200 -0.037 0.000 0.957 36 S CB -0.290 62.913 63.200 0.005 0.000 0.773 36 S HN 0.726 nan 8.310 nan 0.000 0.507 37 D N 0.888 121.240 120.400 -0.080 0.000 2.369 37 D HA 0.259 4.899 4.640 -0.001 0.000 0.211 37 D C 0.388 176.657 176.300 -0.052 0.000 1.077 37 D CA -0.093 53.876 54.000 -0.052 0.000 0.842 37 D CB 0.339 41.114 40.800 -0.043 0.000 0.947 37 D HN 0.287 nan 8.370 nan 0.000 0.509 38 V N 1.765 121.624 119.914 -0.092 0.000 2.872 38 V HA 0.012 4.131 4.120 -0.001 0.000 0.307 38 V C 0.226 176.317 176.094 -0.005 0.000 1.072 38 V CA -0.036 62.220 62.300 -0.073 0.000 1.148 38 V CB 1.067 32.778 31.823 -0.187 0.000 0.954 38 V HN 0.092 nan 8.190 nan 0.000 0.490 39 N N 6.464 125.179 118.700 0.025 0.000 2.511 39 N HA 0.183 4.922 4.740 -0.001 0.000 0.249 39 N C 0.708 176.260 175.510 0.070 0.000 0.971 39 N CA -0.643 52.432 53.050 0.041 0.000 0.938 39 N CB 1.235 39.740 38.487 0.031 0.000 1.131 39 N HN 0.566 nan 8.380 nan 0.000 0.505 40 I N 2.386 123.009 120.570 0.088 0.000 2.194 40 I HA -0.265 3.904 4.170 -0.001 0.000 0.246 40 I C 1.488 177.645 176.117 0.067 0.000 1.093 40 I CA 1.291 62.655 61.300 0.106 0.000 1.355 40 I CB -0.624 37.426 38.000 0.082 0.000 1.046 40 I HN 0.575 nan 8.210 nan 0.000 0.413 41 D N 0.601 121.027 120.400 0.044 0.000 2.144 41 D HA -0.194 4.445 4.640 -0.001 0.000 0.199 41 D C 1.919 178.240 176.300 0.035 0.000 0.984 41 D CA 1.171 55.189 54.000 0.030 0.000 0.834 41 D CB -0.080 40.733 40.800 0.021 0.000 0.955 41 D HN 0.539 nan 8.370 nan 0.000 0.465 42 E N 0.315 120.540 120.200 0.041 0.000 2.107 42 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 42 E C 2.174 178.806 176.600 0.054 0.000 0.982 42 E CA 0.071 56.496 56.400 0.041 0.000 0.809 42 E CB 0.014 29.738 29.700 0.039 0.000 0.756 42 E HN 0.089 nan 8.360 nan 0.000 0.459 43 L N 1.087 122.355 121.223 0.074 0.000 2.017 43 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 43 L C 1.978 178.897 176.870 0.082 0.000 1.073 43 L CA 1.550 56.450 54.840 0.100 0.000 0.745 43 L CB -0.273 41.881 42.059 0.159 0.000 0.894 43 L HN 0.087 nan 8.230 nan 0.000 0.432 44 L N -0.212 121.048 121.223 0.061 0.000 2.549 44 L HA -0.154 4.185 4.340 -0.001 0.000 0.229 44 L C 2.087 178.975 176.870 0.030 0.000 1.158 44 L CA 0.970 55.833 54.840 0.037 0.000 0.842 44 L CB -0.852 41.218 42.059 0.017 0.000 0.952 44 L HN 0.516 nan 8.230 nan 0.000 0.452 45 N N -0.168 118.553 118.700 0.034 0.000 2.422 45 N HA -0.062 4.678 4.740 -0.001 0.000 0.181 45 N C 0.339 175.866 175.510 0.029 0.000 1.080 45 N CA -0.045 53.020 53.050 0.026 0.000 0.893 45 N CB 0.514 39.016 38.487 0.025 0.000 0.973 45 N HN 0.233 nan 8.380 nan 0.000 0.456 46 E N 1.675 121.898 120.200 0.039 0.000 2.392 46 E HA -0.066 4.283 4.350 -0.001 0.000 0.264 46 E C 0.593 177.212 176.600 0.032 0.000 1.024 46 E CA -0.022 56.403 56.400 0.040 0.000 0.903 46 E CB 0.976 30.711 29.700 0.059 0.000 0.963 46 E HN 0.382 nan 8.360 nan 0.000 0.432 47 D N 2.489 122.903 120.400 0.024 0.000 2.117 47 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 47 D C 0.741 177.052 176.300 0.018 0.000 0.987 47 D CA 1.248 55.257 54.000 0.016 0.000 0.829 47 D CB 0.124 40.929 40.800 0.008 0.000 0.961 47 D HN 0.295 nan 8.370 nan 0.000 0.460 48 I N 0.221 120.807 120.570 0.026 0.000 2.569 48 I HA 0.245 4.414 4.170 -0.001 0.000 0.290 48 I C -0.755 175.400 176.117 0.064 0.000 1.088 48 I CA -0.920 60.398 61.300 0.031 0.000 1.047 48 I CB 2.627 40.631 38.000 0.006 0.000 1.237 48 I HN -0.194 nan 8.210 nan 0.000 0.421 49 L N 6.721 127.995 121.223 0.086 0.000 2.260 49 L HA 0.522 4.861 4.340 -0.001 0.000 0.289 49 L C -0.465 176.516 176.870 0.185 0.000 1.057 49 L CA -0.417 54.508 54.840 0.143 0.000 0.811 49 L CB 0.839 42.986 42.059 0.146 0.000 1.184 49 L HN 0.448 nan 8.230 nan 0.000 0.429 50 I N 5.468 126.184 120.570 0.244 0.000 2.330 50 I HA 0.352 4.521 4.170 -0.001 0.000 0.286 50 I C -0.419 176.011 176.117 0.522 0.000 1.025 50 I CA -0.196 61.313 61.300 0.348 0.000 1.197 50 I CB 0.922 39.087 38.000 0.275 0.000 1.358 50 I HN 0.414 nan 8.210 nan 0.000 0.467 51 L N 6.063 127.613 121.223 0.546 0.000 2.341 51 L HA 0.836 5.175 4.340 -0.001 0.000 0.278 51 L C 0.257 177.269 176.870 0.237 0.000 1.005 51 L CA -0.577 54.608 54.840 0.574 0.000 0.818 51 L CB 1.920 44.401 42.059 0.704 0.000 1.259 51 L HN 0.628 nan 8.230 nan 0.000 0.418 52 G N 0.918 109.621 108.800 -0.161 0.000 2.571 52 G HA2 0.634 4.593 3.960 -0.001 0.000 0.304 52 G HA3 0.634 4.593 3.960 -0.001 0.000 0.304 52 G C -1.899 172.624 174.900 -0.628 0.000 1.314 52 G CA -0.477 43.979 45.100 -1.074 0.000 0.975 52 G HN 0.682 nan 8.290 nan 0.000 0.485 53 C N 1.520 120.511 119.300 -0.514 0.000 3.113 53 C HA 0.703 5.162 4.460 -0.001 0.000 0.376 53 C C 0.444 175.446 174.990 0.019 0.000 1.077 53 C CA -0.376 58.367 59.018 -0.458 0.000 1.253 53 C CB 0.628 27.588 27.740 -1.300 0.000 1.637 53 C HN 1.232 nan 8.230 nan 0.000 0.535 54 S N 3.846 119.566 115.700 0.034 0.000 2.600 54 S HA 0.620 5.089 4.470 -0.001 0.000 0.265 54 S C 0.279 174.525 174.600 -0.590 0.000 1.325 54 S CA 0.122 58.239 58.200 -0.139 0.000 1.002 54 S CB 1.019 64.178 63.200 -0.068 0.000 0.921 54 S HN 1.931 nan 8.310 nan 0.000 0.554 55 A N 2.813 124.842 122.820 -1.319 0.000 2.396 55 A HA 0.541 4.860 4.320 -0.001 0.000 0.279 55 A C 0.183 177.345 177.584 -0.703 0.000 1.165 55 A CA -0.414 50.666 52.037 -1.595 0.000 0.824 55 A CB -0.437 17.525 19.000 -1.730 0.000 1.100 55 A HN 0.742 nan 8.150 nan 0.000 0.516 56 M N 0.590 119.924 119.600 -0.445 0.000 2.852 56 M HA 0.377 4.856 4.480 -0.001 0.000 0.301 56 M C 0.627 176.850 176.300 -0.130 0.000 1.229 56 M CA -0.614 54.541 55.300 -0.242 0.000 0.832 56 M CB 0.503 32.966 32.600 -0.229 0.000 1.726 56 M HN 0.674 nan 8.290 nan 0.000 0.497 57 T N 2.811 117.338 114.554 -0.045 0.000 2.362 57 T HA -0.135 4.214 4.350 -0.001 0.000 0.205 57 T C -0.484 174.238 174.700 0.036 0.000 1.130 57 T CA 0.780 62.894 62.100 0.024 0.000 3.526 57 T CB -1.297 67.573 68.868 0.003 0.000 0.713 57 T HN 0.596 nan 8.240 nan 0.000 0.265 58 D N 2.749 123.208 120.400 0.098 0.000 2.737 58 D HA -0.148 4.492 4.640 -0.001 0.000 0.238 58 D C 0.478 176.820 176.300 0.071 0.000 1.157 58 D CA 1.157 55.220 54.000 0.106 0.000 0.694 58 D CB -0.748 40.101 40.800 0.082 0.000 1.021 58 D HN 0.845 nan 8.370 nan 0.000 0.420 59 E N -3.072 117.149 120.200 0.036 0.000 2.246 59 E HA -0.212 4.137 4.350 -0.001 0.000 0.211 59 E C 0.265 176.934 176.600 0.115 0.000 1.278 59 E CA 1.187 57.626 56.400 0.063 0.000 0.694 59 E CB -1.814 27.956 29.700 0.116 0.000 1.166 59 E HN 0.586 nan 8.360 nan 0.000 0.370 60 V N -3.498 116.445 119.914 0.048 0.000 3.160 60 V HA 0.645 4.764 4.120 -0.001 0.000 0.310 60 V C 0.665 176.783 176.094 0.040 0.000 1.181 60 V CA -1.356 60.983 62.300 0.066 0.000 1.047 60 V CB 2.276 34.107 31.823 0.013 0.000 1.068 60 V HN 0.163 nan 8.190 nan 0.000 0.441 61 L N 1.432 122.680 121.223 0.042 0.000 2.452 61 L HA 0.335 4.674 4.340 -0.001 0.000 0.267 61 L C 0.976 177.770 176.870 -0.127 0.000 1.188 61 L CA -0.015 54.812 54.840 -0.021 0.000 0.821 61 L CB 0.392 42.437 42.059 -0.023 0.000 1.102 61 L HN 0.825 nan 8.230 nan 0.000 0.470 62 E N 2.012 122.051 120.200 -0.269 0.000 2.465 62 E HA -0.086 4.263 4.350 -0.001 0.000 0.260 62 E C 0.376 176.782 176.600 -0.324 0.000 0.980 62 E CA 0.346 56.441 56.400 -0.509 0.000 0.927 62 E CB 0.808 29.778 29.700 -1.217 0.000 0.934 62 E HN 0.562 nan 8.360 nan 0.000 0.459 63 E N 1.996 122.031 120.200 -0.275 0.000 2.158 63 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 63 E C 1.812 178.332 176.600 -0.134 0.000 0.982 63 E CA 1.145 57.452 56.400 -0.157 0.000 0.823 63 E CB 0.080 29.715 29.700 -0.108 0.000 0.766 63 E HN 0.591 nan 8.360 nan 0.000 0.468 64 S N 0.318 115.915 115.700 -0.173 0.000 2.436 64 S HA -0.040 4.430 4.470 -0.001 0.000 0.228 64 S C 1.661 176.222 174.600 -0.066 0.000 1.014 64 S CA 0.732 58.874 58.200 -0.096 0.000 0.950 64 S CB 0.133 63.296 63.200 -0.063 0.000 0.784 64 S HN 0.182 nan 8.310 nan 0.000 0.504 65 E N -1.034 119.098 120.200 -0.114 0.000 2.713 65 E HA 0.269 4.618 4.350 -0.001 0.000 0.201 65 E C 1.445 178.075 176.600 0.050 0.000 0.935 65 E CA 0.005 56.400 56.400 -0.009 0.000 1.273 65 E CB -0.314 29.439 29.700 0.087 0.000 1.221 65 E HN 0.407 nan 8.360 nan 0.000 0.547 66 F N 2.892 122.749 119.950 -0.156 0.000 2.113 66 F HA -0.160 4.367 4.527 -0.001 0.000 0.297 66 F C 2.451 178.290 175.800 0.065 0.000 1.103 66 F CA 1.951 59.956 58.000 0.009 0.000 1.248 66 F CB 0.175 39.132 39.000 -0.072 0.000 0.999 66 F HN -0.043 nan 8.300 nan 0.000 0.475 67 E N 0.635 120.879 120.200 0.072 0.000 2.049 67 E HA -0.202 4.147 4.350 -0.001 0.000 0.198 67 E C -0.569 176.007 176.600 -0.040 0.000 1.007 67 E CA 2.099 58.498 56.400 -0.001 0.000 0.809 67 E CB -1.618 28.071 29.700 -0.017 0.000 0.749 67 E HN 0.208 nan 8.360 nan 0.000 0.450 68 P HA -0.082 nan 4.420 nan 0.000 0.217 68 P C 1.241 178.524 177.300 -0.028 0.000 1.150 68 P CA 1.209 64.296 63.100 -0.021 0.000 0.832 68 P CB -0.267 31.434 31.700 0.001 0.000 0.787 69 F N 0.523 120.370 119.950 -0.171 0.000 2.102 69 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 69 F C 1.867 177.534 175.800 -0.222 0.000 1.105 69 F CA 1.505 59.378 58.000 -0.211 0.000 1.239 69 F CB -0.924 37.895 39.000 -0.301 0.000 0.991 69 F HN -0.255 nan 8.300 nan 0.000 0.474 70 I N 0.794 121.009 120.570 -0.593 0.000 2.226 70 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 70 I C 2.395 178.322 176.117 -0.317 0.000 1.100 70 I CA 1.677 62.665 61.300 -0.519 0.000 1.374 70 I CB -1.524 36.360 38.000 -0.194 0.000 1.057 70 I HN 0.274 nan 8.210 nan 0.000 0.413 71 E N 1.161 121.240 120.200 -0.202 0.000 2.110 71 E HA -0.259 4.090 4.350 -0.001 0.000 0.193 71 E C 2.140 178.605 176.600 -0.226 0.000 0.988 71 E CA 1.552 57.853 56.400 -0.166 0.000 0.804 71 E CB -0.126 29.523 29.700 -0.086 0.000 0.745 71 E HN 0.467 nan 8.360 nan 0.000 0.458 72 E N -0.128 119.939 120.200 -0.221 0.000 2.072 72 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 72 E C 2.073 178.530 176.600 -0.238 0.000 0.985 72 E CA 1.592 57.880 56.400 -0.187 0.000 0.801 72 E CB -0.256 29.376 29.700 -0.114 0.000 0.750 72 E HN 0.598 nan 8.360 nan 0.000 0.452 73 I N -1.013 119.345 120.570 -0.353 0.000 3.251 73 I HA -0.016 4.154 4.170 -0.001 0.000 0.277 73 I C 2.189 178.106 176.117 -0.334 0.000 1.268 73 I CA 0.719 61.828 61.300 -0.319 0.000 1.449 73 I CB -0.215 37.547 38.000 -0.396 0.000 1.083 73 I HN -0.006 nan 8.210 nan 0.000 0.464 74 S N 2.022 117.439 115.700 -0.471 0.000 2.392 74 S HA -0.279 4.190 4.470 -0.001 0.000 0.232 74 S C 1.993 176.234 174.600 -0.598 0.000 1.041 74 S CA 2.233 59.935 58.200 -0.830 0.000 1.026 74 S CB -1.701 60.736 63.200 -1.272 0.000 0.845 74 S HN 0.741 nan 8.310 nan 0.000 0.465 75 T N -0.413 113.926 114.554 -0.358 0.000 3.129 75 T HA 0.242 4.592 4.350 -0.001 0.000 0.251 75 T C 0.916 175.533 174.700 -0.138 0.000 1.117 75 T CA 0.069 62.039 62.100 -0.216 0.000 1.034 75 T CB -0.306 68.468 68.868 -0.156 0.000 0.968 75 T HN 0.759 nan 8.240 nan 0.000 0.526 76 K N 1.722 122.039 120.400 -0.139 0.000 2.758 76 K HA 0.424 4.743 4.320 -0.001 0.000 0.208 76 K C 0.773 177.334 176.600 -0.064 0.000 1.091 76 K CA -0.260 55.976 56.287 -0.085 0.000 1.059 76 K CB -0.120 32.335 32.500 -0.074 0.000 0.801 76 K HN 0.576 nan 8.250 nan 0.000 0.470 77 I N -3.497 117.037 120.570 -0.061 0.000 4.160 77 I HA 0.198 4.367 4.170 -0.001 0.000 0.325 77 I C 0.035 176.156 176.117 0.007 0.000 1.455 77 I CA -0.689 60.597 61.300 -0.023 0.000 1.142 77 I CB 1.046 39.034 38.000 -0.020 0.000 1.262 77 I HN -0.048 nan 8.210 nan 0.000 0.483 78 S N 1.849 117.551 115.700 0.004 0.000 2.537 78 S HA 0.399 4.868 4.470 -0.001 0.000 0.286 78 S C 1.507 176.114 174.600 0.012 0.000 1.299 78 S CA 1.287 59.499 58.200 0.019 0.000 1.067 78 S CB 0.263 63.471 63.200 0.012 0.000 0.864 78 S HN 1.038 nan 8.310 nan 0.000 0.494 79 G N 4.084 112.892 108.800 0.014 0.000 2.205 79 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.261 79 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.261 79 G C 0.003 174.908 174.900 0.008 0.000 0.980 79 G CA 0.201 45.306 45.100 0.008 0.000 0.632 79 G HN 0.665 nan 8.290 nan 0.000 0.533 80 K N 1.045 121.452 120.400 0.012 0.000 2.270 80 K HA 0.354 4.673 4.320 -0.001 0.000 0.276 80 K C 0.540 177.148 176.600 0.013 0.000 1.023 80 K CA -0.224 56.072 56.287 0.014 0.000 0.955 80 K CB 1.028 33.539 32.500 0.018 0.000 0.975 80 K HN 0.311 nan 8.250 nan 0.000 0.471 81 K N 1.476 121.883 120.400 0.011 0.000 2.249 81 K HA 0.238 4.557 4.320 -0.001 0.000 0.280 81 K C 0.029 176.640 176.600 0.017 0.000 1.033 81 K CA -0.477 55.814 56.287 0.007 0.000 0.946 81 K CB 0.963 33.463 32.500 -0.001 0.000 1.005 81 K HN 0.436 nan 8.250 nan 0.000 0.469 82 V N -1.332 118.589 119.914 0.011 0.000 3.007 82 V HA 0.889 5.008 4.120 -0.001 0.000 0.311 82 V C -1.228 174.882 176.094 0.028 0.000 1.120 82 V CA -1.029 61.288 62.300 0.028 0.000 0.980 82 V CB 1.870 33.699 31.823 0.011 0.000 1.033 82 V HN 0.783 nan 8.190 nan 0.000 0.429 83 A N 4.267 127.139 122.820 0.086 0.000 2.374 83 A HA 0.932 5.251 4.320 -0.001 0.000 0.305 83 A C -1.013 176.748 177.584 0.295 0.000 1.053 83 A CA -0.726 51.408 52.037 0.161 0.000 0.726 83 A CB 1.417 20.451 19.000 0.056 0.000 1.229 83 A HN 1.088 nan 8.150 nan 0.000 0.431 84 L N 2.187 123.583 121.223 0.289 0.000 2.342 84 L HA 0.910 5.249 4.340 -0.001 0.000 0.271 84 L C -0.556 176.507 176.870 0.321 0.000 1.008 84 L CA -0.712 54.236 54.840 0.180 0.000 0.818 84 L CB 1.680 43.569 42.059 -0.283 0.000 1.296 84 L HN 0.858 nan 8.230 nan 0.000 0.427 85 F N -0.393 119.636 119.950 0.131 0.000 2.741 85 F HA 0.983 5.509 4.527 -0.002 0.000 0.313 85 F C -0.394 175.521 175.800 0.193 0.000 1.153 85 F CA -0.836 57.185 58.000 0.035 0.000 0.931 85 F CB 1.773 40.764 39.000 -0.015 0.000 1.335 85 F HN 0.615 nan 8.300 nan 0.000 0.460 86 G N 0.204 109.194 108.800 0.318 0.000 2.355 86 G HA2 0.479 4.438 3.960 -0.001 0.000 0.296 86 G HA3 0.479 4.438 3.960 -0.001 0.000 0.296 86 G C -2.191 173.005 174.900 0.494 0.000 1.507 86 G CA -0.380 44.945 45.100 0.376 0.000 0.823 86 G HN 0.934 nan 8.290 nan 0.000 0.569 87 S N -0.844 115.028 115.700 0.287 0.000 2.617 87 S HA 0.910 5.379 4.470 -0.001 0.000 0.283 87 S C -0.538 174.053 174.600 -0.015 0.000 1.189 87 S CA -0.465 57.830 58.200 0.158 0.000 1.036 87 S CB 0.836 64.047 63.200 0.018 0.000 1.014 87 S HN 1.545 nan 8.310 nan 0.000 0.522 88 Y N 0.048 120.200 120.300 -0.246 0.000 2.689 88 Y HA 0.836 5.386 4.550 0.000 0.000 0.333 88 Y C 0.366 176.053 175.900 -0.355 0.000 1.190 88 Y CA -0.620 57.176 58.100 -0.507 0.000 1.063 88 Y CB 0.580 38.692 38.460 -0.580 0.000 1.294 88 Y HN 0.636 nan 8.280 nan 0.000 0.466 89 G N 0.064 108.565 108.800 -0.499 0.000 2.583 89 G HA2 0.129 4.088 3.960 -0.001 0.000 0.214 89 G HA3 0.129 4.088 3.960 -0.001 0.000 0.214 89 G C 0.025 174.816 174.900 -0.181 0.000 2.072 89 G CA -0.105 44.751 45.100 -0.407 0.000 0.745 89 G HN 0.981 nan 8.290 nan 0.000 0.762 90 W N 1.773 123.090 121.300 0.027 0.000 2.678 90 W HA 0.467 5.125 4.660 -0.003 0.000 0.256 90 W C 1.071 177.670 176.519 0.133 0.000 1.280 90 W CA -0.227 57.155 57.345 0.062 0.000 1.345 90 W CB -0.597 28.880 29.460 0.027 0.000 1.118 90 W HN 0.369 nan 8.180 nan 0.000 0.629 91 G N 1.447 110.258 108.800 0.018 0.000 2.494 91 G HA2 0.254 4.213 3.960 -0.001 0.000 0.270 91 G HA3 0.254 4.213 3.960 -0.001 0.000 0.270 91 G C -0.347 174.664 174.900 0.184 0.000 1.423 91 G CA 0.247 45.419 45.100 0.121 0.000 1.055 91 G HN 0.223 nan 8.290 nan 0.000 0.536 92 D N -3.710 116.716 120.400 0.044 0.000 2.620 92 D HA 0.341 4.980 4.640 -0.001 0.000 0.260 92 D C 1.032 177.215 176.300 -0.196 0.000 1.367 92 D CA 0.415 54.396 54.000 -0.032 0.000 0.805 92 D CB 0.073 40.898 40.800 0.043 0.000 1.096 92 D HN 1.237 nan 8.370 nan 0.000 0.488 93 G N 0.994 109.651 108.800 -0.238 0.000 2.148 93 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.203 93 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.203 93 G C 1.037 175.929 174.900 -0.014 0.000 0.993 93 G CA 0.332 45.348 45.100 -0.140 0.000 0.661 93 G HN 0.401 nan 8.290 nan 0.000 0.518 94 K N 0.567 121.017 120.400 0.083 0.000 2.063 94 K HA -0.102 4.217 4.320 -0.001 0.000 0.208 94 K C 2.114 178.782 176.600 0.113 0.000 1.048 94 K CA 2.473 58.804 56.287 0.073 0.000 0.928 94 K CB -0.721 31.831 32.500 0.087 0.000 0.713 94 K HN 0.876 nan 8.250 nan 0.000 0.442 95 W N -0.161 121.090 121.300 -0.081 0.000 2.363 95 W HA -0.189 4.470 4.660 -0.001 0.000 0.296 95 W C 1.704 178.226 176.519 0.005 0.000 1.212 95 W CA 1.111 58.424 57.345 -0.053 0.000 1.260 95 W CB -0.418 28.989 29.460 -0.088 0.000 1.131 95 W HN 0.136 nan 8.180 nan 0.000 0.530 96 M N 1.583 120.596 119.600 -0.979 0.000 2.236 96 M HA 0.059 4.538 4.480 -0.001 0.000 0.266 96 M C 2.225 178.286 176.300 -0.399 0.000 1.070 96 M CA 1.615 56.303 55.300 -1.020 0.000 1.137 96 M CB -0.619 31.192 32.600 -1.316 0.000 1.378 96 M HN 0.007 nan 8.290 nan 0.000 0.426 97 R N 0.067 120.405 120.500 -0.271 0.000 2.091 97 R HA -0.156 4.183 4.340 -0.001 0.000 0.238 97 R C 1.660 177.902 176.300 -0.097 0.000 1.136 97 R CA 1.691 57.700 56.100 -0.151 0.000 0.959 97 R CB -0.684 29.558 30.300 -0.097 0.000 0.856 97 R HN 0.417 nan 8.270 nan 0.000 0.437 98 D N 0.109 120.472 120.400 -0.061 0.000 2.117 98 D HA -0.157 4.483 4.640 -0.001 0.000 0.198 98 D C 1.593 177.917 176.300 0.040 0.000 0.982 98 D CA 0.824 54.818 54.000 -0.011 0.000 0.828 98 D CB -0.270 40.543 40.800 0.022 0.000 0.967 98 D HN 0.045 nan 8.370 nan 0.000 0.464 99 F N 2.023 121.865 119.950 -0.180 0.000 2.134 99 F HA -0.126 4.400 4.527 -0.002 0.000 0.299 99 F C 2.258 177.973 175.800 -0.142 0.000 1.097 99 F CA 1.313 59.224 58.000 -0.148 0.000 1.264 99 F CB -0.523 38.348 39.000 -0.215 0.000 1.001 99 F HN -0.016 nan 8.300 nan 0.000 0.479 100 E N 0.024 120.147 120.200 -0.129 0.000 2.051 100 E HA -0.272 4.077 4.350 -0.001 0.000 0.192 100 E C 2.288 178.798 176.600 -0.151 0.000 0.991 100 E CA 1.440 57.714 56.400 -0.209 0.000 0.799 100 E CB -0.453 29.139 29.700 -0.180 0.000 0.748 100 E HN 0.591 nan 8.360 nan 0.000 0.449 101 E N 0.695 120.829 120.200 -0.109 0.000 2.085 101 E HA -0.277 4.072 4.350 -0.001 0.000 0.194 101 E C 2.324 178.827 176.600 -0.160 0.000 0.994 101 E CA 1.019 57.355 56.400 -0.107 0.000 0.801 101 E CB -0.126 29.527 29.700 -0.078 0.000 0.743 101 E HN 0.138 nan 8.360 nan 0.000 0.453 102 R N -0.249 120.149 120.500 -0.170 0.000 2.080 102 R HA -0.160 4.179 4.340 -0.001 0.000 0.236 102 R C 2.320 178.256 176.300 -0.607 0.000 1.137 102 R CA 1.841 57.728 56.100 -0.355 0.000 0.943 102 R CB -0.138 30.050 30.300 -0.186 0.000 0.846 102 R HN 0.257 nan 8.270 nan 0.000 0.431 103 M N 0.889 120.296 119.600 -0.322 0.000 2.159 103 M HA -0.131 4.348 4.480 -0.001 0.000 0.263 103 M C 1.798 178.010 176.300 -0.147 0.000 1.063 103 M CA 1.268 56.445 55.300 -0.206 0.000 1.110 103 M CB -1.387 31.110 32.600 -0.171 0.000 1.374 103 M HN 0.171 nan 8.290 nan 0.000 0.411 104 N N 0.598 119.206 118.700 -0.153 0.000 2.120 104 N HA -0.082 4.657 4.740 -0.001 0.000 0.188 104 N C 1.808 177.268 175.510 -0.083 0.000 1.024 104 N CA 1.658 54.652 53.050 -0.093 0.000 0.852 104 N CB -0.441 37.993 38.487 -0.088 0.000 1.003 104 N HN 0.463 nan 8.380 nan 0.000 0.424 105 G N -0.739 107.966 108.800 -0.159 0.000 2.470 105 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.220 105 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.220 105 G C 0.778 175.686 174.900 0.014 0.000 1.121 105 G CA 0.378 45.409 45.100 -0.115 0.000 0.766 105 G HN 0.315 nan 8.290 nan 0.000 0.553 106 Y N 0.162 120.454 120.300 -0.015 0.000 2.490 106 Y HA 0.321 4.870 4.550 -0.001 0.000 0.281 106 Y C 2.122 178.009 175.900 -0.022 0.000 1.174 106 Y CA -0.694 57.394 58.100 -0.020 0.000 1.295 106 Y CB -0.127 38.318 38.460 -0.025 0.000 1.062 106 Y HN 0.281 nan 8.280 nan 0.000 0.522 107 G N -1.164 107.703 108.800 0.112 0.000 2.157 107 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.239 107 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.239 107 G C 0.145 175.070 174.900 0.041 0.000 0.982 107 G CA -0.168 44.967 45.100 0.058 0.000 0.650 107 G HN 0.279 nan 8.290 nan 0.000 0.527 108 C N 0.144 119.472 119.300 0.046 0.000 2.595 108 C HA 0.596 5.055 4.460 -0.001 0.000 0.384 108 C C 1.141 176.129 174.990 -0.003 0.000 1.289 108 C CA -0.538 58.494 59.018 0.023 0.000 2.372 108 C CB 1.313 29.068 27.740 0.025 0.000 2.593 108 C HN 0.400 nan 8.230 nan 0.000 0.639 109 V N 3.177 123.088 119.914 -0.005 0.000 2.311 109 V HA 0.190 4.310 4.120 -0.001 0.000 0.275 109 V C 0.025 176.107 176.094 -0.020 0.000 1.022 109 V CA -0.230 62.062 62.300 -0.013 0.000 0.830 109 V CB 1.057 32.875 31.823 -0.009 0.000 1.012 109 V HN 0.702 nan 8.190 nan 0.000 0.452 110 V N 6.778 126.673 119.914 -0.032 0.000 2.397 110 V HA 0.025 4.144 4.120 -0.001 0.000 0.262 110 V C 1.362 177.446 176.094 -0.018 0.000 1.047 110 V CA 0.404 62.682 62.300 -0.037 0.000 1.003 110 V CB 1.123 32.908 31.823 -0.064 0.000 1.037 110 V HN 0.850 nan 8.190 nan 0.000 0.480 111 V N 1.469 121.376 119.914 -0.011 0.000 2.667 111 V HA 0.146 4.265 4.120 -0.001 0.000 0.252 111 V C 0.721 176.813 176.094 -0.004 0.000 1.065 111 V CA 1.128 63.420 62.300 -0.015 0.000 1.083 111 V CB -0.303 31.501 31.823 -0.031 0.000 0.692 111 V HN 0.759 nan 8.190 nan 0.000 0.468 112 E N -0.280 119.940 120.200 0.033 0.000 2.433 112 E HA 0.423 4.772 4.350 -0.001 0.000 0.273 112 E C -0.767 175.911 176.600 0.131 0.000 0.950 112 E CA -0.581 55.871 56.400 0.088 0.000 0.796 112 E CB 1.682 31.456 29.700 0.123 0.000 1.330 112 E HN 0.196 nan 8.360 nan 0.000 0.455 113 T N 3.161 117.793 114.554 0.131 0.000 2.888 113 T HA 0.201 4.550 4.350 -0.001 0.000 0.301 113 T C -2.268 172.486 174.700 0.090 0.000 1.001 113 T CA -0.718 61.424 62.100 0.070 0.000 1.147 113 T CB 0.143 69.037 68.868 0.044 0.000 0.931 113 T HN 0.039 nan 8.240 nan 0.000 0.541 114 P HA 0.134 nan 4.420 nan 0.000 0.265 114 P C -0.654 176.520 177.300 -0.211 0.000 1.193 114 P CA -0.539 62.514 63.100 -0.077 0.000 0.765 114 P CB 0.380 31.985 31.700 -0.158 0.000 0.823 115 L N 5.823 126.772 121.223 -0.457 0.000 2.260 115 L HA 0.449 4.788 4.340 -0.001 0.000 0.289 115 L C -0.405 176.379 176.870 -0.144 0.000 1.057 115 L CA -0.156 54.388 54.840 -0.494 0.000 0.811 115 L CB -0.367 41.004 42.059 -1.148 0.000 1.184 115 L HN 0.248 nan 8.230 nan 0.000 0.429 116 I N 3.658 124.219 120.570 -0.016 0.000 2.465 116 I HA 0.758 4.927 4.170 -0.001 0.000 0.291 116 I C -1.253 175.064 176.117 0.333 0.000 1.014 116 I CA -0.845 60.588 61.300 0.222 0.000 1.093 116 I CB 2.009 40.093 38.000 0.139 0.000 1.267 116 I HN 0.267 nan 8.210 nan 0.000 0.431 117 V N 5.108 125.243 119.914 0.368 0.000 2.656 117 V HA 0.330 4.449 4.120 -0.001 0.000 0.307 117 V C -0.204 175.839 176.094 -0.084 0.000 1.051 117 V CA -0.510 61.886 62.300 0.161 0.000 0.893 117 V CB 1.881 33.744 31.823 0.067 0.000 0.999 117 V HN 0.857 nan 8.190 nan 0.000 0.426 118 Q N 4.798 124.394 119.800 -0.340 0.000 2.293 118 Q HA 0.258 4.597 4.340 -0.001 0.000 0.263 118 Q C 0.394 176.197 176.000 -0.329 0.000 1.002 118 Q CA 0.165 55.567 55.803 -0.670 0.000 0.910 118 Q CB 0.345 28.745 28.738 -0.564 0.000 1.185 118 Q HN 0.875 nan 8.270 nan 0.000 0.401 119 N N 1.892 120.404 118.700 -0.314 0.000 1.324 119 N HA -0.306 4.434 4.740 -0.001 0.000 0.111 119 N C -0.383 175.060 175.510 -0.112 0.000 0.839 119 N CA 1.052 53.998 53.050 -0.174 0.000 0.856 119 N CB -0.583 37.825 38.487 -0.132 0.000 0.936 119 N HN 0.773 nan 8.380 nan 0.000 0.657 120 E N 2.412 122.565 120.200 -0.079 0.000 2.384 120 E HA 0.067 4.417 4.350 -0.001 0.000 0.266 120 E C -1.451 175.118 176.600 -0.051 0.000 1.012 120 E CA -1.251 55.115 56.400 -0.057 0.000 0.901 120 E CB 0.637 30.309 29.700 -0.046 0.000 0.967 120 E HN 0.147 nan 8.360 nan 0.000 0.435 121 P HA -0.247 nan 4.420 nan 0.000 0.216 121 P C 0.398 177.681 177.300 -0.028 0.000 1.167 121 P CA 1.650 64.733 63.100 -0.028 0.000 0.914 121 P CB 0.127 31.813 31.700 -0.023 0.000 0.793 122 D N -1.757 118.627 120.400 -0.027 0.000 4.187 122 D HA -0.296 4.343 4.640 -0.001 0.000 0.175 122 D C 1.415 177.705 176.300 -0.017 0.000 0.709 122 D CA 2.270 56.256 54.000 -0.022 0.000 1.055 122 D CB -1.587 39.198 40.800 -0.025 0.000 0.477 122 D HN 0.066 nan 8.370 nan 0.000 0.438 123 E N -0.447 119.745 120.200 -0.015 0.000 2.204 123 E HA 0.116 4.466 4.350 -0.001 0.000 0.195 123 E C 1.557 178.153 176.600 -0.006 0.000 0.990 123 E CA 1.505 57.900 56.400 -0.009 0.000 0.821 123 E CB -0.323 29.373 29.700 -0.007 0.000 0.750 123 E HN 0.403 nan 8.360 nan 0.000 0.477 124 A N 0.121 122.936 122.820 -0.008 0.000 2.302 124 A HA 0.017 4.336 4.320 -0.001 0.000 0.219 124 A C 1.410 178.990 177.584 -0.006 0.000 1.243 124 A CA 0.046 52.081 52.037 -0.004 0.000 0.856 124 A CB -0.217 18.782 19.000 -0.002 0.000 0.893 124 A HN 0.156 nan 8.150 nan 0.000 0.491 125 E N -0.558 119.636 120.200 -0.010 0.000 2.058 125 E HA -0.287 4.062 4.350 -0.001 0.000 0.194 125 E C 2.017 178.613 176.600 -0.007 0.000 0.997 125 E CA 1.575 57.968 56.400 -0.012 0.000 0.801 125 E CB -0.036 29.655 29.700 -0.015 0.000 0.746 125 E HN 0.663 nan 8.360 nan 0.000 0.450 126 Q N 1.089 120.888 119.800 -0.001 0.000 2.124 126 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 126 Q C 1.424 177.433 176.000 0.014 0.000 0.977 126 Q CA 1.551 57.357 55.803 0.005 0.000 0.850 126 Q CB -0.072 28.669 28.738 0.005 0.000 0.901 126 Q HN 0.192 nan 8.270 nan 0.000 0.429 127 D N -1.010 119.399 120.400 0.015 0.000 2.149 127 D HA -0.163 4.476 4.640 -0.001 0.000 0.198 127 D C 1.814 178.137 176.300 0.038 0.000 0.990 127 D CA 1.327 55.342 54.000 0.025 0.000 0.839 127 D CB -0.459 40.349 40.800 0.012 0.000 0.948 127 D HN 0.336 nan 8.370 nan 0.000 0.460 128 C N 0.465 119.774 119.300 0.014 0.000 2.453 128 C HA -0.031 4.429 4.460 -0.001 0.000 0.277 128 C C 2.878 177.894 174.990 0.044 0.000 1.262 128 C CA -0.096 58.928 59.018 0.010 0.000 1.718 128 C CB -0.926 26.795 27.740 -0.031 0.000 2.031 128 C HN 0.332 nan 8.230 nan 0.000 0.480 129 I N 0.956 121.537 120.570 0.019 0.000 2.163 129 I HA -0.190 3.979 4.170 -0.001 0.000 0.243 129 I C 2.567 178.701 176.117 0.029 0.000 1.085 129 I CA 1.405 62.711 61.300 0.011 0.000 1.347 129 I CB -0.586 37.414 38.000 -0.000 0.000 1.044 129 I HN 0.339 nan 8.210 nan 0.000 0.408 130 E N 0.438 120.668 120.200 0.049 0.000 2.153 130 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 130 E C 1.988 178.645 176.600 0.094 0.000 0.988 130 E CA 1.200 57.633 56.400 0.056 0.000 0.811 130 E CB -0.455 29.279 29.700 0.056 0.000 0.746 130 E HN 0.432 nan 8.360 nan 0.000 0.466 131 F N 1.456 121.380 119.950 -0.042 0.000 2.102 131 F HA -0.072 4.454 4.527 -0.001 0.000 0.298 131 F C 2.234 177.999 175.800 -0.058 0.000 1.105 131 F CA 1.771 59.743 58.000 -0.047 0.000 1.239 131 F CB -0.661 38.302 39.000 -0.062 0.000 0.991 131 F HN 0.025 nan 8.300 nan 0.000 0.474 132 G N 0.244 109.019 108.800 -0.043 0.000 2.440 132 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.218 132 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.218 132 G C 1.782 176.600 174.900 -0.136 0.000 1.154 132 G CA 0.868 45.882 45.100 -0.142 0.000 0.767 132 G HN 0.352 nan 8.290 nan 0.000 0.552 133 K N 0.415 120.769 120.400 -0.076 0.000 2.097 133 K HA -0.047 4.272 4.320 -0.001 0.000 0.206 133 K C 2.544 179.094 176.600 -0.084 0.000 1.049 133 K CA 1.113 57.363 56.287 -0.063 0.000 0.933 133 K CB -0.131 32.351 32.500 -0.030 0.000 0.717 133 K HN 0.237 nan 8.250 nan 0.000 0.442 134 K N 0.825 121.161 120.400 -0.107 0.000 2.026 134 K HA -0.087 4.232 4.320 -0.001 0.000 0.208 134 K C 2.137 178.639 176.600 -0.163 0.000 1.048 134 K CA 1.243 57.461 56.287 -0.116 0.000 0.929 134 K CB -0.172 32.266 32.500 -0.104 0.000 0.713 134 K HN 0.094 nan 8.250 nan 0.000 0.439 135 I N 1.101 121.511 120.570 -0.267 0.000 2.226 135 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 135 I C 2.413 178.446 176.117 -0.139 0.000 1.100 135 I CA 1.099 62.251 61.300 -0.246 0.000 1.374 135 I CB -0.364 37.433 38.000 -0.340 0.000 1.057 135 I HN 0.142 nan 8.210 nan 0.000 0.413 136 A N 0.407 123.156 122.820 -0.117 0.000 2.067 136 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 136 A C 1.832 179.382 177.584 -0.057 0.000 1.158 136 A CA 1.727 53.720 52.037 -0.073 0.000 0.661 136 A CB -0.822 18.141 19.000 -0.061 0.000 0.801 136 A HN 0.480 nan 8.150 nan 0.000 0.452 137 N N -0.819 117.844 118.700 -0.062 0.000 2.398 137 N HA 0.246 4.985 4.740 -0.001 0.000 0.188 137 N C 0.336 175.821 175.510 -0.042 0.000 1.122 137 N CA -0.134 52.889 53.050 -0.045 0.000 0.866 137 N CB 0.042 38.504 38.487 -0.041 0.000 0.970 137 N HN 0.495 nan 8.380 nan 0.000 0.462 138 I N 0.000 120.540 120.570 -0.050 0.000 2.984 138 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 138 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 138 I CB 0.000 37.970 38.000 -0.051 0.000 1.214 138 I HN 0.000 nan 8.210 nan 0.000 0.494