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 4nul_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIVYWSGTG NTEKMAELIA KGIIESGKDV NTINVSDVNI DELLNEDILI DATA SEQUENCE LGCSAMGPEV 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 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 K N 1.125 121.572 120.400 0.078 0.000 2.464 2 K HA 0.797 5.116 4.320 -0.001 0.000 0.253 2 K C -1.736 174.957 176.600 0.156 0.000 0.933 2 K CA -0.521 55.830 56.287 0.106 0.000 0.801 2 K CB 2.841 35.403 32.500 0.102 0.000 1.271 2 K HN 0.497 nan 8.250 nan 0.000 0.430 3 I N 2.829 123.516 120.570 0.195 0.000 2.418 3 I HA 0.309 4.478 4.170 -0.001 0.000 0.287 3 I C -0.834 175.500 176.117 0.362 0.000 1.008 3 I CA -1.113 60.369 61.300 0.303 0.000 1.104 3 I CB 1.854 40.022 38.000 0.280 0.000 1.264 3 I HN 0.177 nan 8.210 nan 0.000 0.438 4 V N 7.408 127.552 119.914 0.384 0.000 2.459 4 V HA 0.531 4.650 4.120 -0.001 0.000 0.295 4 V C -0.827 175.520 176.094 0.422 0.000 1.029 4 V CA -0.571 61.889 62.300 0.266 0.000 0.874 4 V CB 1.431 33.323 31.823 0.115 0.000 0.985 4 V HN 0.670 nan 8.190 nan 0.000 0.438 5 Y N 2.224 122.668 120.300 0.241 0.000 2.670 5 Y HA 0.783 5.333 4.550 -0.001 0.000 0.334 5 Y C -1.633 174.403 175.900 0.226 0.000 1.185 5 Y CA -1.973 56.260 58.100 0.222 0.000 1.053 5 Y CB 1.356 39.922 38.460 0.175 0.000 1.298 5 Y HN 0.624 nan 8.280 nan 0.000 0.459 6 W N 1.801 123.121 121.300 0.033 0.000 2.785 6 W HA 0.744 5.404 4.660 -0.001 0.000 0.333 6 W C -1.496 175.088 176.519 0.108 0.000 1.062 6 W CA -0.706 56.637 57.345 -0.005 0.000 1.233 6 W CB 2.324 31.781 29.460 -0.004 0.000 1.413 6 W HN 0.753 nan 8.180 nan 0.000 0.489 7 S N 3.039 118.237 115.700 -0.838 0.000 2.572 7 S HA 0.486 4.955 4.470 -0.001 0.000 0.274 7 S C 0.308 174.166 174.600 -1.236 0.000 1.150 7 S CA 0.006 57.798 58.200 -0.680 0.000 0.944 7 S CB 1.152 64.252 63.200 -0.168 0.000 1.071 7 S HN 0.868 nan 8.310 nan 0.000 0.479 8 G N 1.444 109.672 108.800 -0.953 0.000 2.545 8 G HA2 0.089 4.048 3.960 -0.001 0.000 0.212 8 G HA3 0.089 4.048 3.960 -0.001 0.000 0.212 8 G C 1.065 175.831 174.900 -0.224 0.000 1.144 8 G CA 0.992 45.763 45.100 -0.548 0.000 0.813 8 G HN 0.937 nan 8.290 nan 0.000 0.531 9 T N -4.663 109.790 114.554 -0.169 0.000 3.004 9 T HA 0.433 4.782 4.350 -0.001 0.000 0.266 9 T C 1.560 176.201 174.700 -0.098 0.000 0.986 9 T CA 0.940 62.982 62.100 -0.098 0.000 0.902 9 T CB 0.723 69.559 68.868 -0.053 0.000 1.118 9 T HN 1.302 nan 8.240 nan 0.000 0.522 10 G N 1.430 110.155 108.800 -0.125 0.000 2.184 10 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.206 10 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.206 10 G C 0.678 175.527 174.900 -0.084 0.000 0.995 10 G CA 0.240 45.281 45.100 -0.099 0.000 0.651 10 G HN 0.538 nan 8.290 nan 0.000 0.511 11 N N 0.020 118.674 118.700 -0.076 0.000 2.106 11 N HA -0.048 4.691 4.740 -0.001 0.000 0.188 11 N C 2.139 177.633 175.510 -0.026 0.000 1.029 11 N CA 1.674 54.692 53.050 -0.055 0.000 0.848 11 N CB -0.157 38.294 38.487 -0.061 0.000 1.007 11 N HN 0.316 nan 8.380 nan 0.000 0.423 12 T N 0.606 115.154 114.554 -0.010 0.000 2.867 12 T HA -0.139 4.210 4.350 -0.001 0.000 0.268 12 T C 1.645 176.334 174.700 -0.019 0.000 1.057 12 T CA 0.888 63.030 62.100 0.069 0.000 1.136 12 T CB -0.142 68.771 68.868 0.076 0.000 0.874 12 T HN 0.337 nan 8.240 nan 0.000 0.466 13 E N 1.171 121.268 120.200 -0.172 0.000 2.077 13 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 13 E C 2.251 178.679 176.600 -0.287 0.000 0.989 13 E CA 1.058 57.192 56.400 -0.444 0.000 0.800 13 E CB -0.033 29.522 29.700 -0.242 0.000 0.746 13 E HN 0.367 nan 8.360 nan 0.000 0.452 14 K N -0.022 120.292 120.400 -0.144 0.000 2.097 14 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 14 K C 2.209 178.754 176.600 -0.092 0.000 1.049 14 K CA 1.462 57.688 56.287 -0.102 0.000 0.933 14 K CB -0.032 32.428 32.500 -0.067 0.000 0.717 14 K HN 0.188 nan 8.250 nan 0.000 0.442 15 M N 0.135 119.705 119.600 -0.050 0.000 2.108 15 M HA -0.172 4.307 4.480 -0.001 0.000 0.261 15 M C 2.345 178.537 176.300 -0.179 0.000 1.066 15 M CA 1.721 56.991 55.300 -0.050 0.000 1.107 15 M CB -0.324 32.343 32.600 0.111 0.000 1.356 15 M HN 0.255 nan 8.290 nan 0.000 0.406 16 A N 0.388 123.120 122.820 -0.146 0.000 1.908 16 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 16 A C 1.914 179.390 177.584 -0.181 0.000 1.181 16 A CA 1.972 53.878 52.037 -0.218 0.000 0.627 16 A CB -0.771 18.084 19.000 -0.242 0.000 0.818 16 A HN 0.556 nan 8.150 nan 0.000 0.445 17 E N -0.304 119.799 120.200 -0.161 0.000 2.077 17 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 17 E C 1.952 178.502 176.600 -0.083 0.000 0.989 17 E CA 1.220 57.559 56.400 -0.101 0.000 0.800 17 E CB -0.287 29.361 29.700 -0.088 0.000 0.746 17 E HN 0.646 nan 8.360 nan 0.000 0.452 18 L N 0.510 121.677 121.223 -0.093 0.000 2.056 18 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 18 L C 2.400 179.226 176.870 -0.073 0.000 1.078 18 L CA 0.805 55.602 54.840 -0.071 0.000 0.749 18 L CB -0.287 41.734 42.059 -0.063 0.000 0.901 18 L HN 0.151 nan 8.230 nan 0.000 0.433 19 I N -0.064 120.433 120.570 -0.121 0.000 2.226 19 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 19 I C 2.806 178.875 176.117 -0.080 0.000 1.100 19 I CA 1.137 62.373 61.300 -0.108 0.000 1.374 19 I CB -0.461 37.399 38.000 -0.234 0.000 1.057 19 I HN 0.196 nan 8.210 nan 0.000 0.413 20 A N 0.899 123.674 122.820 -0.075 0.000 1.902 20 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 20 A C 2.381 179.945 177.584 -0.032 0.000 1.181 20 A CA 2.046 54.059 52.037 -0.039 0.000 0.623 20 A CB -0.570 18.417 19.000 -0.022 0.000 0.818 20 A HN 0.382 nan 8.150 nan 0.000 0.443 21 K N -0.516 119.863 120.400 -0.035 0.000 2.063 21 K HA -0.130 4.190 4.320 -0.001 0.000 0.208 21 K C 1.973 178.558 176.600 -0.025 0.000 1.048 21 K CA 1.630 57.901 56.287 -0.026 0.000 0.928 21 K CB -0.589 31.895 32.500 -0.027 0.000 0.713 21 K HN 0.367 nan 8.250 nan 0.000 0.442 22 G N 1.209 109.992 108.800 -0.029 0.000 2.418 22 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 22 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 22 G C 1.500 176.381 174.900 -0.033 0.000 1.158 22 G CA 0.966 46.049 45.100 -0.027 0.000 0.771 22 G HN 0.287 nan 8.290 nan 0.000 0.545 23 I N 0.485 121.031 120.570 -0.039 0.000 2.252 23 I HA -0.116 4.053 4.170 -0.001 0.000 0.245 23 I C 2.651 178.753 176.117 -0.024 0.000 1.102 23 I CA 0.787 62.065 61.300 -0.038 0.000 1.385 23 I CB -0.186 37.791 38.000 -0.037 0.000 1.064 23 I HN 0.147 nan 8.210 nan 0.000 0.414 24 I N 0.584 121.143 120.570 -0.019 0.000 2.226 24 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 24 I C 2.365 178.475 176.117 -0.013 0.000 1.100 24 I CA 1.481 62.773 61.300 -0.013 0.000 1.374 24 I CB -0.435 37.559 38.000 -0.010 0.000 1.057 24 I HN 0.246 nan 8.210 nan 0.000 0.413 25 E N 0.423 120.614 120.200 -0.015 0.000 2.204 25 E HA -0.159 4.190 4.350 -0.001 0.000 0.195 25 E C 2.097 178.689 176.600 -0.014 0.000 0.990 25 E CA 1.172 57.564 56.400 -0.013 0.000 0.821 25 E CB -0.047 29.646 29.700 -0.013 0.000 0.750 25 E HN 0.365 nan 8.360 nan 0.000 0.477 26 S N -0.890 114.799 115.700 -0.018 0.000 2.561 26 S HA 0.053 4.522 4.470 -0.001 0.000 0.225 26 S C 1.337 175.928 174.600 -0.015 0.000 0.977 26 S CA 0.634 58.823 58.200 -0.019 0.000 0.926 26 S CB 0.534 63.718 63.200 -0.026 0.000 0.769 26 S HN 0.541 nan 8.310 nan 0.000 0.533 27 G N 1.024 109.816 108.800 -0.013 0.000 2.179 27 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.220 27 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.220 27 G C -0.106 174.789 174.900 -0.008 0.000 0.990 27 G CA -0.366 44.728 45.100 -0.010 0.000 0.646 27 G HN 0.447 nan 8.290 nan 0.000 0.517 28 K N 0.250 120.644 120.400 -0.010 0.000 2.123 28 K HA 0.551 4.870 4.320 -0.001 0.000 0.248 28 K C -0.721 175.877 176.600 -0.004 0.000 0.969 28 K CA -0.766 55.516 56.287 -0.008 0.000 0.882 28 K CB 1.403 33.897 32.500 -0.011 0.000 1.080 28 K HN 0.133 nan 8.250 nan 0.000 0.441 29 D N 0.598 120.999 120.400 0.001 0.000 2.253 29 D HA 0.425 5.064 4.640 -0.001 0.000 0.249 29 D C -1.571 174.735 176.300 0.010 0.000 1.049 29 D CA -0.378 53.625 54.000 0.006 0.000 0.929 29 D CB 1.322 42.127 40.800 0.008 0.000 1.176 29 D HN 0.143 nan 8.370 nan 0.000 0.437 30 V N 2.366 122.289 119.914 0.016 0.000 3.023 30 V HA 0.445 4.564 4.120 -0.001 0.000 0.294 30 V C -1.772 174.344 176.094 0.037 0.000 1.324 30 V CA -0.702 61.614 62.300 0.026 0.000 0.979 30 V CB 2.021 33.856 31.823 0.019 0.000 1.093 30 V HN 0.760 nan 8.190 nan 0.000 0.434 31 N N 2.083 120.815 118.700 0.053 0.000 2.321 31 N HA 0.714 5.454 4.740 -0.001 0.000 0.299 31 N C -0.962 174.608 175.510 0.100 0.000 1.048 31 N CA -0.508 52.581 53.050 0.065 0.000 0.836 31 N CB 2.130 40.652 38.487 0.058 0.000 1.269 31 N HN 0.820 nan 8.380 nan 0.000 0.486 32 T N -0.523 114.104 114.554 0.121 0.000 2.767 32 T HA 0.672 5.021 4.350 -0.001 0.000 0.284 32 T C -0.200 174.635 174.700 0.224 0.000 0.973 32 T CA -0.594 61.633 62.100 0.210 0.000 0.996 32 T CB 0.048 69.037 68.868 0.202 0.000 0.927 32 T HN 0.298 nan 8.240 nan 0.000 0.456 33 I N 2.849 123.553 120.570 0.224 0.000 2.466 33 I HA 0.362 4.531 4.170 -0.001 0.000 0.289 33 I C 0.067 176.087 176.117 -0.162 0.000 1.026 33 I CA -1.032 60.304 61.300 0.061 0.000 1.078 33 I CB 1.964 39.974 38.000 0.018 0.000 1.249 33 I HN 0.647 nan 8.210 nan 0.000 0.429 34 N N 3.503 122.009 118.700 -0.323 0.000 2.518 34 N HA 0.063 4.802 4.740 -0.001 0.000 0.266 34 N C 1.006 176.289 175.510 -0.378 0.000 1.196 34 N CA -0.017 52.627 53.050 -0.676 0.000 0.947 34 N CB 1.564 39.803 38.487 -0.413 0.000 1.098 34 N HN 0.528 nan 8.380 nan 0.000 0.450 35 V N 2.709 122.420 119.914 -0.339 0.000 2.453 35 V HA -0.268 3.852 4.120 -0.001 0.000 0.252 35 V C 1.865 177.836 176.094 -0.204 0.000 1.068 35 V CA 2.687 64.812 62.300 -0.292 0.000 1.070 35 V CB -0.852 30.911 31.823 -0.101 0.000 0.664 35 V HN 0.912 nan 8.190 nan 0.000 0.461 36 S N -0.846 114.798 115.700 -0.093 0.000 2.447 36 S HA -0.114 4.355 4.470 -0.001 0.000 0.233 36 S C 1.254 175.819 174.600 -0.058 0.000 1.006 36 S CA 1.238 59.412 58.200 -0.044 0.000 0.957 36 S CB -0.293 62.909 63.200 0.004 0.000 0.773 36 S HN 0.751 nan 8.310 nan 0.000 0.507 37 D N 0.904 121.252 120.400 -0.086 0.000 2.402 37 D HA 0.292 4.931 4.640 -0.001 0.000 0.216 37 D C -0.015 176.248 176.300 -0.061 0.000 1.128 37 D CA -0.089 53.876 54.000 -0.058 0.000 0.833 37 D CB 0.739 41.511 40.800 -0.047 0.000 0.971 37 D HN 0.280 nan 8.370 nan 0.000 0.503 38 V N 1.592 121.445 119.914 -0.101 0.000 2.649 38 V HA 0.133 4.252 4.120 -0.001 0.000 0.292 38 V C 0.074 176.155 176.094 -0.022 0.000 1.055 38 V CA -0.510 61.739 62.300 -0.086 0.000 1.023 38 V CB 1.633 33.334 31.823 -0.204 0.000 0.992 38 V HN 0.076 nan 8.190 nan 0.000 0.480 39 N N 6.433 125.140 118.700 0.012 0.000 2.469 39 N HA 0.178 4.917 4.740 -0.001 0.000 0.253 39 N C 0.871 176.418 175.510 0.062 0.000 0.970 39 N CA -0.651 52.419 53.050 0.032 0.000 0.940 39 N CB 1.243 39.745 38.487 0.025 0.000 1.128 39 N HN 0.599 nan 8.380 nan 0.000 0.503 40 I N 2.571 123.191 120.570 0.083 0.000 2.118 40 I HA -0.291 3.878 4.170 -0.001 0.000 0.241 40 I C 1.496 177.653 176.117 0.066 0.000 1.070 40 I CA 1.361 62.724 61.300 0.105 0.000 1.327 40 I CB -0.699 37.351 38.000 0.084 0.000 1.034 40 I HN 0.580 nan 8.210 nan 0.000 0.405 41 D N 0.769 121.194 120.400 0.042 0.000 2.123 41 D HA -0.203 4.436 4.640 -0.001 0.000 0.196 41 D C 2.025 178.345 176.300 0.033 0.000 0.992 41 D CA 1.338 55.355 54.000 0.029 0.000 0.833 41 D CB -0.159 40.653 40.800 0.020 0.000 0.954 41 D HN 0.538 nan 8.370 nan 0.000 0.455 42 E N 0.132 120.354 120.200 0.038 0.000 2.152 42 E HA -0.094 4.255 4.350 -0.001 0.000 0.192 42 E C 2.143 178.773 176.600 0.049 0.000 0.983 42 E CA 0.043 56.466 56.400 0.037 0.000 0.818 42 E CB 0.009 29.730 29.700 0.034 0.000 0.758 42 E HN 0.093 nan 8.360 nan 0.000 0.467 43 L N 0.894 122.158 121.223 0.068 0.000 2.141 43 L HA -0.105 4.234 4.340 -0.001 0.000 0.209 43 L C 1.897 178.814 176.870 0.078 0.000 1.094 43 L CA 1.338 56.232 54.840 0.091 0.000 0.763 43 L CB -0.065 42.080 42.059 0.144 0.000 0.908 43 L HN 0.088 nan 8.230 nan 0.000 0.437 44 L N -0.722 120.536 121.223 0.058 0.000 2.551 44 L HA -0.096 4.243 4.340 -0.001 0.000 0.228 44 L C 1.505 178.392 176.870 0.030 0.000 1.153 44 L CA 0.735 55.598 54.840 0.038 0.000 0.851 44 L CB -0.643 41.428 42.059 0.019 0.000 0.959 44 L HN 0.399 nan 8.230 nan 0.000 0.451 45 N N -1.065 117.654 118.700 0.032 0.000 2.422 45 N HA -0.029 4.711 4.740 -0.001 0.000 0.181 45 N C 0.191 175.718 175.510 0.027 0.000 1.080 45 N CA -0.055 53.010 53.050 0.025 0.000 0.893 45 N CB 0.375 38.876 38.487 0.023 0.000 0.973 45 N HN 0.193 nan 8.380 nan 0.000 0.456 46 E N 0.826 121.048 120.200 0.038 0.000 2.373 46 E HA -0.062 4.287 4.350 -0.001 0.000 0.267 46 E C 0.284 176.903 176.600 0.032 0.000 1.032 46 E CA 0.202 56.626 56.400 0.039 0.000 0.889 46 E CB 1.209 30.943 29.700 0.057 0.000 0.984 46 E HN 0.159 nan 8.360 nan 0.000 0.425 47 D N 1.819 122.234 120.400 0.025 0.000 2.149 47 D HA -0.021 4.618 4.640 -0.001 0.000 0.201 47 D C 0.105 176.417 176.300 0.020 0.000 0.972 47 D CA 0.914 54.924 54.000 0.017 0.000 0.835 47 D CB 0.338 41.144 40.800 0.009 0.000 0.966 47 D HN 0.337 nan 8.370 nan 0.000 0.476 48 I N 1.133 121.719 120.570 0.027 0.000 2.498 48 I HA 0.243 4.413 4.170 -0.001 0.000 0.290 48 I C -0.777 175.379 176.117 0.064 0.000 1.032 48 I CA -0.820 60.500 61.300 0.032 0.000 1.073 48 I CB 2.394 40.401 38.000 0.012 0.000 1.251 48 I HN -0.183 nan 8.210 nan 0.000 0.426 49 L N 6.907 128.180 121.223 0.083 0.000 2.264 49 L HA 0.540 4.879 4.340 -0.001 0.000 0.289 49 L C -0.508 176.466 176.870 0.174 0.000 1.044 49 L CA -0.502 54.420 54.840 0.136 0.000 0.807 49 L CB 1.211 43.354 42.059 0.140 0.000 1.192 49 L HN 0.462 nan 8.230 nan 0.000 0.425 50 I N 5.396 126.107 120.570 0.235 0.000 2.354 50 I HA 0.371 4.540 4.170 -0.001 0.000 0.286 50 I C -0.497 175.908 176.117 0.480 0.000 1.007 50 I CA -0.243 61.257 61.300 0.332 0.000 1.167 50 I CB 1.108 39.276 38.000 0.281 0.000 1.320 50 I HN 0.392 nan 8.210 nan 0.000 0.458 51 L N 6.047 127.564 121.223 0.489 0.000 2.362 51 L HA 0.856 5.195 4.340 -0.001 0.000 0.275 51 L C 0.191 177.158 176.870 0.162 0.000 0.998 51 L CA -0.602 54.544 54.840 0.511 0.000 0.820 51 L CB 1.967 44.409 42.059 0.640 0.000 1.270 51 L HN 0.630 nan 8.230 nan 0.000 0.415 52 G N 0.817 109.496 108.800 -0.202 0.000 2.620 52 G HA2 0.635 4.594 3.960 -0.001 0.000 0.301 52 G HA3 0.635 4.594 3.960 -0.001 0.000 0.301 52 G C -1.907 172.660 174.900 -0.556 0.000 1.347 52 G CA -0.490 43.978 45.100 -1.052 0.000 0.971 52 G HN 0.689 nan 8.290 nan 0.000 0.488 53 C N 1.563 120.603 119.300 -0.434 0.000 3.113 53 C HA 0.713 5.172 4.460 -0.001 0.000 0.376 53 C C 0.475 175.501 174.990 0.060 0.000 1.077 53 C CA -0.341 58.450 59.018 -0.379 0.000 1.253 53 C CB 0.652 27.715 27.740 -1.130 0.000 1.637 53 C HN 1.236 nan 8.230 nan 0.000 0.535 54 S N 3.770 119.503 115.700 0.056 0.000 2.608 54 S HA 0.630 5.099 4.470 -0.001 0.000 0.261 54 S C 0.242 174.526 174.600 -0.527 0.000 1.314 54 S CA 0.115 58.249 58.200 -0.111 0.000 0.992 54 S CB 1.003 64.172 63.200 -0.052 0.000 0.935 54 S HN 1.921 nan 8.310 nan 0.000 0.564 55 A N 2.592 124.699 122.820 -1.189 0.000 2.350 55 A HA 0.531 4.850 4.320 -0.001 0.000 0.293 55 A C 0.230 177.408 177.584 -0.676 0.000 1.231 55 A CA -0.555 50.583 52.037 -1.498 0.000 0.883 55 A CB -0.434 17.523 19.000 -1.738 0.000 1.133 55 A HN 0.733 nan 8.150 nan 0.000 0.533 56 M N 1.754 121.096 119.600 -0.429 0.000 2.649 56 M HA 0.470 4.949 4.480 -0.001 0.000 0.294 56 M C 0.791 176.998 176.300 -0.155 0.000 1.206 56 M CA -0.460 54.695 55.300 -0.242 0.000 0.928 56 M CB 1.188 33.660 32.600 -0.214 0.000 1.571 56 M HN 0.694 nan 8.290 nan 0.000 0.501 57 G N 1.675 110.441 108.800 -0.055 0.000 2.348 57 G HA2 0.682 4.641 3.960 -0.001 0.000 0.312 57 G HA3 0.682 4.641 3.960 -0.001 0.000 0.312 57 G C -2.522 172.389 174.900 0.018 0.000 1.126 57 G CA -0.788 44.326 45.100 0.023 0.000 0.865 57 G HN 0.466 nan 8.290 nan 0.000 0.474 58 P HA 0.327 nan 4.420 nan 0.000 0.285 58 P C -0.569 176.763 177.300 0.052 0.000 1.448 58 P CA -0.399 62.741 63.100 0.067 0.000 0.953 58 P CB 1.243 32.986 31.700 0.072 0.000 1.175 59 E N 0.121 120.336 120.200 0.025 0.000 2.230 59 E HA -0.119 4.230 4.350 -0.001 0.000 0.206 59 E C 0.164 176.831 176.600 0.112 0.000 1.309 59 E CA 0.775 57.209 56.400 0.057 0.000 0.697 59 E CB -1.691 28.072 29.700 0.104 0.000 1.146 59 E HN 0.521 nan 8.360 nan 0.000 0.363 60 V N -3.496 116.448 119.914 0.050 0.000 3.160 60 V HA 0.629 4.748 4.120 -0.001 0.000 0.310 60 V C 0.703 176.821 176.094 0.040 0.000 1.181 60 V CA -1.375 60.963 62.300 0.063 0.000 1.047 60 V CB 2.183 34.010 31.823 0.007 0.000 1.068 60 V HN 0.155 nan 8.190 nan 0.000 0.441 61 L N 1.281 122.519 121.223 0.025 0.000 2.452 61 L HA 0.347 4.686 4.340 -0.001 0.000 0.267 61 L C 0.953 177.746 176.870 -0.129 0.000 1.188 61 L CA -0.028 54.789 54.840 -0.039 0.000 0.821 61 L CB 0.390 42.417 42.059 -0.052 0.000 1.102 61 L HN 0.822 nan 8.230 nan 0.000 0.470 62 E N 1.965 122.010 120.200 -0.258 0.000 2.465 62 E HA -0.083 4.266 4.350 -0.001 0.000 0.260 62 E C 0.365 176.781 176.600 -0.307 0.000 0.980 62 E CA 0.371 56.477 56.400 -0.488 0.000 0.927 62 E CB 0.847 29.852 29.700 -1.158 0.000 0.934 62 E HN 0.562 nan 8.360 nan 0.000 0.459 63 E N 1.968 122.008 120.200 -0.266 0.000 2.122 63 E HA -0.112 4.237 4.350 -0.001 0.000 0.190 63 E C 1.801 178.324 176.600 -0.129 0.000 0.977 63 E CA 1.159 57.468 56.400 -0.152 0.000 0.820 63 E CB 0.092 29.728 29.700 -0.106 0.000 0.770 63 E HN 0.605 nan 8.360 nan 0.000 0.462 64 S N 0.327 115.928 115.700 -0.165 0.000 2.436 64 S HA -0.049 4.420 4.470 -0.001 0.000 0.228 64 S C 1.620 176.179 174.600 -0.068 0.000 1.014 64 S CA 0.756 58.900 58.200 -0.095 0.000 0.950 64 S CB 0.102 63.262 63.200 -0.066 0.000 0.784 64 S HN 0.190 nan 8.310 nan 0.000 0.504 65 E N -0.911 119.220 120.200 -0.114 0.000 2.713 65 E HA 0.273 4.623 4.350 -0.001 0.000 0.201 65 E C 1.468 178.088 176.600 0.034 0.000 0.935 65 E CA 0.001 56.389 56.400 -0.020 0.000 1.273 65 E CB -0.372 29.363 29.700 0.059 0.000 1.221 65 E HN 0.388 nan 8.360 nan 0.000 0.547 66 F N 2.886 122.744 119.950 -0.154 0.000 2.113 66 F HA -0.123 4.404 4.527 -0.001 0.000 0.297 66 F C 2.402 178.246 175.800 0.072 0.000 1.103 66 F CA 1.865 59.871 58.000 0.010 0.000 1.248 66 F CB 0.215 39.178 39.000 -0.062 0.000 0.999 66 F HN -0.032 nan 8.300 nan 0.000 0.475 67 E N -0.041 120.204 120.200 0.077 0.000 2.051 67 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 67 E C -0.634 175.939 176.600 -0.045 0.000 0.991 67 E CA 1.399 57.799 56.400 -0.001 0.000 0.799 67 E CB -0.990 28.705 29.700 -0.008 0.000 0.748 67 E HN 0.237 nan 8.360 nan 0.000 0.449 68 P HA -0.152 nan 4.420 nan 0.000 0.216 68 P C 1.095 178.377 177.300 -0.030 0.000 1.150 68 P CA 1.020 64.106 63.100 -0.023 0.000 0.837 68 P CB -0.190 31.509 31.700 -0.002 0.000 0.786 69 F N 0.329 120.176 119.950 -0.172 0.000 2.102 69 F HA -0.179 4.347 4.527 -0.001 0.000 0.298 69 F C 1.858 177.530 175.800 -0.213 0.000 1.105 69 F CA 1.457 59.333 58.000 -0.207 0.000 1.239 69 F CB -0.915 37.907 39.000 -0.297 0.000 0.991 69 F HN -0.252 nan 8.300 nan 0.000 0.474 70 I N 1.084 121.289 120.570 -0.607 0.000 2.226 70 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 70 I C 2.376 178.297 176.117 -0.326 0.000 1.100 70 I CA 1.373 62.354 61.300 -0.532 0.000 1.374 70 I CB -1.378 36.510 38.000 -0.187 0.000 1.057 70 I HN 0.284 nan 8.210 nan 0.000 0.413 71 E N 0.431 120.507 120.200 -0.206 0.000 2.085 71 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 71 E C 2.042 178.505 176.600 -0.228 0.000 0.994 71 E CA 1.077 57.375 56.400 -0.169 0.000 0.801 71 E CB -0.210 29.435 29.700 -0.092 0.000 0.743 71 E HN 0.555 nan 8.360 nan 0.000 0.453 72 E N 0.722 120.793 120.200 -0.214 0.000 2.077 72 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 72 E C 2.304 178.767 176.600 -0.228 0.000 0.989 72 E CA 1.214 57.506 56.400 -0.180 0.000 0.800 72 E CB -0.111 29.524 29.700 -0.109 0.000 0.746 72 E HN 0.361 nan 8.360 nan 0.000 0.452 73 I N -1.061 119.307 120.570 -0.336 0.000 3.251 73 I HA -0.043 4.126 4.170 -0.001 0.000 0.277 73 I C 2.217 178.142 176.117 -0.320 0.000 1.268 73 I CA 0.773 61.891 61.300 -0.304 0.000 1.449 73 I CB -0.184 37.594 38.000 -0.370 0.000 1.083 73 I HN -0.050 nan 8.210 nan 0.000 0.464 74 S N 1.970 117.399 115.700 -0.451 0.000 2.392 74 S HA -0.260 4.209 4.470 -0.001 0.000 0.232 74 S C 1.980 176.245 174.600 -0.558 0.000 1.041 74 S CA 2.144 59.877 58.200 -0.778 0.000 1.026 74 S CB -1.665 60.785 63.200 -1.249 0.000 0.845 74 S HN 0.734 nan 8.310 nan 0.000 0.465 75 T N -1.444 112.904 114.554 -0.343 0.000 3.100 75 T HA 0.292 4.641 4.350 -0.001 0.000 0.253 75 T C 1.062 175.682 174.700 -0.132 0.000 1.118 75 T CA 0.176 62.153 62.100 -0.206 0.000 1.058 75 T CB -0.216 68.562 68.868 -0.151 0.000 0.953 75 T HN 0.563 nan 8.240 nan 0.000 0.515 76 K N 1.115 121.434 120.400 -0.134 0.000 2.438 76 K HA 0.424 4.743 4.320 -0.001 0.000 0.205 76 K C 1.047 177.610 176.600 -0.062 0.000 1.033 76 K CA -0.070 56.167 56.287 -0.083 0.000 1.089 76 K CB 0.433 32.889 32.500 -0.075 0.000 0.857 76 K HN 0.549 nan 8.250 nan 0.000 0.522 77 I N -3.293 117.238 120.570 -0.065 0.000 4.009 77 I HA 0.236 4.406 4.170 -0.001 0.000 0.331 77 I C 0.268 176.387 176.117 0.005 0.000 1.462 77 I CA -0.570 60.715 61.300 -0.025 0.000 1.117 77 I CB 0.822 38.809 38.000 -0.022 0.000 1.091 77 I HN -0.169 nan 8.210 nan 0.000 0.410 78 S N 1.867 117.568 115.700 0.001 0.000 2.552 78 S HA 0.366 4.835 4.470 -0.001 0.000 0.289 78 S C 1.498 176.105 174.600 0.012 0.000 1.304 78 S CA 1.223 59.433 58.200 0.018 0.000 1.063 78 S CB 0.228 63.434 63.200 0.011 0.000 0.848 78 S HN 0.963 nan 8.310 nan 0.000 0.499 79 G N 3.898 112.707 108.800 0.015 0.000 2.205 79 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.261 79 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.261 79 G C 0.096 175.001 174.900 0.008 0.000 0.980 79 G CA 0.378 45.483 45.100 0.009 0.000 0.632 79 G HN 0.685 nan 8.290 nan 0.000 0.533 80 K N 0.842 121.250 120.400 0.012 0.000 2.185 80 K HA 0.381 4.700 4.320 -0.001 0.000 0.271 80 K C 0.419 177.027 176.600 0.013 0.000 1.013 80 K CA -0.287 56.008 56.287 0.014 0.000 0.943 80 K CB 0.728 33.239 32.500 0.019 0.000 0.998 80 K HN 0.210 nan 8.250 nan 0.000 0.468 81 K N 1.639 122.045 120.400 0.011 0.000 2.205 81 K HA 0.266 4.585 4.320 -0.001 0.000 0.279 81 K C -0.247 176.363 176.600 0.016 0.000 1.027 81 K CA -0.604 55.686 56.287 0.005 0.000 0.932 81 K CB 1.128 33.627 32.500 -0.002 0.000 1.032 81 K HN 0.350 nan 8.250 nan 0.000 0.466 82 V N -1.688 118.231 119.914 0.009 0.000 2.925 82 V HA 0.869 4.988 4.120 -0.001 0.000 0.311 82 V C -1.099 175.011 176.094 0.026 0.000 1.104 82 V CA -1.069 61.246 62.300 0.024 0.000 0.954 82 V CB 1.777 33.601 31.823 0.001 0.000 1.022 82 V HN 0.819 nan 8.190 nan 0.000 0.427 83 A N 4.534 127.404 122.820 0.084 0.000 2.356 83 A HA 0.937 5.256 4.320 -0.001 0.000 0.310 83 A C -0.963 176.792 177.584 0.286 0.000 1.075 83 A CA -0.709 51.427 52.037 0.165 0.000 0.746 83 A CB 1.340 20.384 19.000 0.073 0.000 1.221 83 A HN 1.043 nan 8.150 nan 0.000 0.443 84 L N 2.232 123.623 121.223 0.281 0.000 2.354 84 L HA 0.897 5.236 4.340 -0.001 0.000 0.269 84 L C -0.592 176.455 176.870 0.294 0.000 1.005 84 L CA -0.716 54.223 54.840 0.166 0.000 0.819 84 L CB 1.779 43.684 42.059 -0.258 0.000 1.311 84 L HN 0.865 nan 8.230 nan 0.000 0.423 85 F N -0.403 119.604 119.950 0.096 0.000 2.711 85 F HA 0.984 5.510 4.527 -0.002 0.000 0.313 85 F C -0.371 175.530 175.800 0.168 0.000 1.141 85 F CA -0.819 57.191 58.000 0.016 0.000 0.941 85 F CB 1.803 40.785 39.000 -0.029 0.000 1.349 85 F HN 0.612 nan 8.300 nan 0.000 0.464 86 G N 0.196 109.180 108.800 0.306 0.000 2.340 86 G HA2 0.467 4.427 3.960 -0.001 0.000 0.298 86 G HA3 0.467 4.427 3.960 -0.001 0.000 0.298 86 G C -2.193 172.990 174.900 0.471 0.000 1.498 86 G CA -0.422 44.891 45.100 0.355 0.000 0.847 86 G HN 0.911 nan 8.290 nan 0.000 0.594 87 S N -0.807 115.057 115.700 0.273 0.000 2.578 87 S HA 0.890 5.359 4.470 -0.001 0.000 0.283 87 S C -0.520 174.046 174.600 -0.057 0.000 1.195 87 S CA -0.507 57.769 58.200 0.126 0.000 1.050 87 S CB 0.736 63.932 63.200 -0.006 0.000 1.012 87 S HN 1.460 nan 8.310 nan 0.000 0.511 88 Y N 0.411 120.556 120.300 -0.258 0.000 2.669 88 Y HA 0.849 5.399 4.550 0.000 0.000 0.335 88 Y C 0.472 176.155 175.900 -0.362 0.000 1.116 88 Y CA -0.622 57.157 58.100 -0.535 0.000 1.081 88 Y CB 0.640 38.738 38.460 -0.603 0.000 1.297 88 Y HN 0.599 nan 8.280 nan 0.000 0.484 89 G N 0.070 108.581 108.800 -0.483 0.000 2.495 89 G HA2 0.097 4.056 3.960 -0.001 0.000 0.219 89 G HA3 0.097 4.056 3.960 -0.001 0.000 0.219 89 G C 0.043 174.853 174.900 -0.150 0.000 1.875 89 G CA -0.026 44.836 45.100 -0.397 0.000 0.757 89 G HN 0.950 nan 8.290 nan 0.000 0.682 90 W N 1.632 122.952 121.300 0.032 0.000 3.077 90 W HA 0.569 5.227 4.660 -0.003 0.000 0.266 90 W C 0.996 177.595 176.519 0.135 0.000 1.300 90 W CA -0.343 57.041 57.345 0.065 0.000 1.586 90 W CB -0.426 29.050 29.460 0.026 0.000 1.103 90 W HN 0.348 nan 8.180 nan 0.000 0.652 91 G N 1.545 110.371 108.800 0.043 0.000 2.508 91 G HA2 0.258 4.217 3.960 -0.001 0.000 0.278 91 G HA3 0.258 4.217 3.960 -0.001 0.000 0.278 91 G C -0.345 174.647 174.900 0.154 0.000 1.389 91 G CA 0.235 45.407 45.100 0.119 0.000 1.050 91 G HN 0.197 nan 8.290 nan 0.000 0.522 92 D N -3.550 116.865 120.400 0.024 0.000 2.599 92 D HA 0.342 4.981 4.640 -0.001 0.000 0.249 92 D C 1.102 177.281 176.300 -0.200 0.000 1.313 92 D CA 0.352 54.320 54.000 -0.055 0.000 0.815 92 D CB 0.071 40.887 40.800 0.027 0.000 1.077 92 D HN 1.179 nan 8.370 nan 0.000 0.492 93 G N 0.963 109.614 108.800 -0.248 0.000 2.144 93 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.218 93 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.218 93 G C 1.065 175.962 174.900 -0.004 0.000 0.988 93 G CA 0.378 45.399 45.100 -0.131 0.000 0.659 93 G HN 0.422 nan 8.290 nan 0.000 0.522 94 K N 0.571 121.019 120.400 0.080 0.000 2.044 94 K HA -0.111 4.208 4.320 -0.001 0.000 0.210 94 K C 2.125 178.791 176.600 0.109 0.000 1.049 94 K CA 2.500 58.829 56.287 0.070 0.000 0.927 94 K CB -0.764 31.785 32.500 0.082 0.000 0.713 94 K HN 0.891 nan 8.250 nan 0.000 0.443 95 W N -0.119 121.134 121.300 -0.080 0.000 2.350 95 W HA -0.205 4.455 4.660 -0.001 0.000 0.289 95 W C 1.708 178.231 176.519 0.007 0.000 1.215 95 W CA 1.173 58.486 57.345 -0.054 0.000 1.236 95 W CB -0.412 28.996 29.460 -0.087 0.000 1.130 95 W HN 0.150 nan 8.180 nan 0.000 0.541 96 M N 1.512 120.557 119.600 -0.924 0.000 2.236 96 M HA 0.071 4.550 4.480 -0.001 0.000 0.266 96 M C 2.228 178.299 176.300 -0.382 0.000 1.070 96 M CA 1.614 56.327 55.300 -0.979 0.000 1.137 96 M CB -0.597 31.242 32.600 -1.269 0.000 1.378 96 M HN 0.001 nan 8.290 nan 0.000 0.426 97 R N -0.004 120.343 120.500 -0.255 0.000 2.081 97 R HA -0.144 4.195 4.340 -0.001 0.000 0.235 97 R C 1.581 177.826 176.300 -0.093 0.000 1.131 97 R CA 1.598 57.612 56.100 -0.143 0.000 0.960 97 R CB -0.566 29.679 30.300 -0.093 0.000 0.856 97 R HN 0.416 nan 8.270 nan 0.000 0.436 98 D N 0.010 120.373 120.400 -0.061 0.000 2.149 98 D HA -0.142 4.497 4.640 -0.001 0.000 0.201 98 D C 1.564 177.887 176.300 0.038 0.000 0.972 98 D CA 0.780 54.772 54.000 -0.013 0.000 0.835 98 D CB -0.221 40.589 40.800 0.015 0.000 0.966 98 D HN 0.037 nan 8.370 nan 0.000 0.476 99 F N 2.110 121.951 119.950 -0.181 0.000 2.102 99 F HA -0.117 4.409 4.527 -0.002 0.000 0.298 99 F C 2.251 177.965 175.800 -0.144 0.000 1.105 99 F CA 1.303 59.212 58.000 -0.153 0.000 1.239 99 F CB -0.521 38.343 39.000 -0.227 0.000 0.991 99 F HN -0.021 nan 8.300 nan 0.000 0.474 100 E N 0.057 120.187 120.200 -0.116 0.000 2.051 100 E HA -0.280 4.069 4.350 -0.001 0.000 0.192 100 E C 2.286 178.802 176.600 -0.140 0.000 0.991 100 E CA 1.492 57.772 56.400 -0.200 0.000 0.799 100 E CB -0.478 29.119 29.700 -0.173 0.000 0.748 100 E HN 0.594 nan 8.360 nan 0.000 0.449 101 E N 0.651 120.790 120.200 -0.101 0.000 2.085 101 E HA -0.274 4.075 4.350 -0.001 0.000 0.194 101 E C 2.325 178.835 176.600 -0.151 0.000 0.994 101 E CA 1.012 57.351 56.400 -0.101 0.000 0.801 101 E CB -0.119 29.536 29.700 -0.076 0.000 0.743 101 E HN 0.143 nan 8.360 nan 0.000 0.453 102 R N -0.295 120.110 120.500 -0.158 0.000 2.073 102 R HA -0.147 4.192 4.340 -0.001 0.000 0.234 102 R C 2.333 178.308 176.300 -0.542 0.000 1.134 102 R CA 1.723 57.622 56.100 -0.336 0.000 0.952 102 R CB -0.120 30.070 30.300 -0.184 0.000 0.850 102 R HN 0.250 nan 8.270 nan 0.000 0.433 103 M N 0.864 120.303 119.600 -0.268 0.000 2.159 103 M HA -0.148 4.331 4.480 -0.001 0.000 0.263 103 M C 1.847 178.072 176.300 -0.125 0.000 1.063 103 M CA 1.284 56.486 55.300 -0.162 0.000 1.110 103 M CB -1.431 31.078 32.600 -0.150 0.000 1.374 103 M HN 0.235 nan 8.290 nan 0.000 0.411 104 N N 0.354 118.970 118.700 -0.140 0.000 2.142 104 N HA -0.091 4.648 4.740 -0.001 0.000 0.186 104 N C 1.770 177.232 175.510 -0.081 0.000 1.023 104 N CA 1.603 54.601 53.050 -0.088 0.000 0.852 104 N CB -0.153 38.284 38.487 -0.084 0.000 0.998 104 N HN 0.436 nan 8.380 nan 0.000 0.424 105 G N -0.424 108.282 108.800 -0.156 0.000 2.448 105 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.219 105 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.219 105 G C 0.839 175.729 174.900 -0.016 0.000 1.127 105 G CA 0.462 45.485 45.100 -0.127 0.000 0.766 105 G HN 0.334 nan 8.290 nan 0.000 0.552 106 Y N 0.326 120.619 120.300 -0.012 0.000 2.529 106 Y HA 0.306 4.855 4.550 -0.001 0.000 0.290 106 Y C 2.162 178.049 175.900 -0.020 0.000 1.177 106 Y CA -0.545 57.544 58.100 -0.018 0.000 1.305 106 Y CB -0.194 38.253 38.460 -0.022 0.000 1.047 106 Y HN 0.302 nan 8.280 nan 0.000 0.522 107 G N -1.384 107.481 108.800 0.109 0.000 2.159 107 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.227 107 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.227 107 G C 0.153 175.077 174.900 0.041 0.000 0.986 107 G CA -0.197 44.938 45.100 0.058 0.000 0.651 107 G HN 0.278 nan 8.290 nan 0.000 0.523 108 C N 0.072 119.399 119.300 0.045 0.000 2.500 108 C HA 0.622 5.081 4.460 -0.001 0.000 0.367 108 C C 1.095 176.084 174.990 -0.002 0.000 1.283 108 C CA -0.504 58.528 59.018 0.023 0.000 2.456 108 C CB 1.347 29.102 27.740 0.024 0.000 2.457 108 C HN 0.422 nan 8.230 nan 0.000 0.632 109 V N 2.797 122.708 119.914 -0.006 0.000 2.313 109 V HA 0.202 4.321 4.120 -0.001 0.000 0.278 109 V C -0.016 176.066 176.094 -0.020 0.000 1.017 109 V CA -0.286 62.005 62.300 -0.013 0.000 0.823 109 V CB 1.075 32.893 31.823 -0.009 0.000 1.010 109 V HN 0.689 nan 8.190 nan 0.000 0.443 110 V N 6.713 126.608 119.914 -0.032 0.000 2.381 110 V HA 0.010 4.129 4.120 -0.001 0.000 0.257 110 V C 1.454 177.538 176.094 -0.017 0.000 1.057 110 V CA 0.495 62.774 62.300 -0.035 0.000 1.013 110 V CB 1.117 32.904 31.823 -0.060 0.000 1.069 110 V HN 0.866 nan 8.190 nan 0.000 0.484 111 V N 1.540 121.447 119.914 -0.012 0.000 2.626 111 V HA 0.095 4.214 4.120 -0.001 0.000 0.252 111 V C 0.777 176.867 176.094 -0.007 0.000 1.067 111 V CA 1.293 63.583 62.300 -0.017 0.000 1.081 111 V CB -0.243 31.558 31.823 -0.036 0.000 0.686 111 V HN 0.742 nan 8.190 nan 0.000 0.468 112 E N -0.334 119.884 120.200 0.029 0.000 2.429 112 E HA 0.422 4.771 4.350 -0.001 0.000 0.276 112 E C -0.755 175.927 176.600 0.136 0.000 0.953 112 E CA -0.498 55.952 56.400 0.084 0.000 0.787 112 E CB 2.044 31.802 29.700 0.097 0.000 1.307 112 E HN 0.269 nan 8.360 nan 0.000 0.458 113 T N 3.129 117.764 114.554 0.134 0.000 2.902 113 T HA 0.175 4.524 4.350 -0.001 0.000 0.301 113 T C -2.272 172.491 174.700 0.104 0.000 1.012 113 T CA -0.676 61.471 62.100 0.079 0.000 1.151 113 T CB 0.102 69.001 68.868 0.051 0.000 0.946 113 T HN 0.047 nan 8.240 nan 0.000 0.542 114 P HA 0.138 nan 4.420 nan 0.000 0.266 114 P C -0.614 176.571 177.300 -0.192 0.000 1.195 114 P CA -0.571 62.492 63.100 -0.062 0.000 0.768 114 P CB 0.379 31.991 31.700 -0.146 0.000 0.838 115 L N 5.767 126.733 121.223 -0.427 0.000 2.260 115 L HA 0.439 4.778 4.340 -0.001 0.000 0.289 115 L C -0.391 176.405 176.870 -0.123 0.000 1.057 115 L CA -0.163 54.396 54.840 -0.467 0.000 0.811 115 L CB -0.469 40.935 42.059 -1.092 0.000 1.184 115 L HN 0.246 nan 8.230 nan 0.000 0.429 116 I N 3.568 124.138 120.570 0.000 0.000 2.509 116 I HA 0.785 4.955 4.170 -0.001 0.000 0.293 116 I C -1.230 175.072 176.117 0.310 0.000 1.020 116 I CA -0.850 60.589 61.300 0.232 0.000 1.088 116 I CB 2.044 40.171 38.000 0.212 0.000 1.267 116 I HN 0.261 nan 8.210 nan 0.000 0.430 117 V N 4.940 125.055 119.914 0.336 0.000 2.709 117 V HA 0.340 4.459 4.120 -0.001 0.000 0.308 117 V C -0.299 175.734 176.094 -0.102 0.000 1.062 117 V CA -0.528 61.855 62.300 0.139 0.000 0.901 117 V CB 1.909 33.764 31.823 0.053 0.000 1.003 117 V HN 0.873 nan 8.190 nan 0.000 0.425 118 Q N 4.652 124.244 119.800 -0.347 0.000 2.295 118 Q HA 0.293 4.632 4.340 -0.001 0.000 0.259 118 Q C 0.328 176.120 176.000 -0.348 0.000 0.976 118 Q CA 0.084 55.458 55.803 -0.715 0.000 0.923 118 Q CB 0.392 28.766 28.738 -0.607 0.000 1.185 118 Q HN 0.868 nan 8.270 nan 0.000 0.410 119 N N 1.915 120.418 118.700 -0.329 0.000 1.324 119 N HA -0.302 4.438 4.740 -0.001 0.000 0.111 119 N C -0.449 174.991 175.510 -0.117 0.000 0.839 119 N CA 1.106 54.048 53.050 -0.181 0.000 0.856 119 N CB -0.612 37.794 38.487 -0.136 0.000 0.936 119 N HN 0.807 nan 8.380 nan 0.000 0.657 120 E N 2.340 122.490 120.200 -0.082 0.000 2.373 120 E HA 0.107 4.457 4.350 -0.001 0.000 0.267 120 E C -1.516 175.054 176.600 -0.050 0.000 1.032 120 E CA -1.292 55.074 56.400 -0.058 0.000 0.889 120 E CB 0.755 30.427 29.700 -0.048 0.000 0.984 120 E HN 0.142 nan 8.360 nan 0.000 0.425 121 P HA -0.220 nan 4.420 nan 0.000 0.211 121 P C 0.097 177.380 177.300 -0.028 0.000 1.181 121 P CA 1.304 64.387 63.100 -0.028 0.000 0.929 121 P CB 0.170 31.855 31.700 -0.026 0.000 0.789 122 D N -1.743 118.641 120.400 -0.027 0.000 4.522 122 D HA -0.282 4.357 4.640 -0.001 0.000 0.302 122 D C 1.465 177.754 176.300 -0.017 0.000 0.484 122 D CA 2.322 56.309 54.000 -0.023 0.000 1.355 122 D CB -1.519 39.266 40.800 -0.024 0.000 0.790 122 D HN 0.229 nan 8.370 nan 0.000 0.336 123 E N 0.543 120.733 120.200 -0.017 0.000 2.204 123 E HA 0.138 4.487 4.350 -0.001 0.000 0.194 123 E C 1.563 178.158 176.600 -0.008 0.000 0.989 123 E CA 1.351 57.745 56.400 -0.011 0.000 0.824 123 E CB -0.137 29.556 29.700 -0.010 0.000 0.756 123 E HN 0.486 nan 8.360 nan 0.000 0.477 124 A N 0.365 123.179 122.820 -0.010 0.000 2.460 124 A HA 0.115 4.434 4.320 -0.001 0.000 0.258 124 A C 1.291 178.870 177.584 -0.008 0.000 1.300 124 A CA -0.194 51.840 52.037 -0.006 0.000 0.913 124 A CB -0.188 18.810 19.000 -0.003 0.000 1.031 124 A HN 0.077 nan 8.150 nan 0.000 0.512 125 E N -0.504 119.689 120.200 -0.011 0.000 2.070 125 E HA -0.298 4.051 4.350 -0.001 0.000 0.197 125 E C 1.962 178.556 176.600 -0.009 0.000 1.004 125 E CA 1.647 58.038 56.400 -0.014 0.000 0.805 125 E CB -0.002 29.689 29.700 -0.016 0.000 0.744 125 E HN 0.667 nan 8.360 nan 0.000 0.451 126 Q N 0.977 120.776 119.800 -0.002 0.000 2.119 126 Q HA -0.164 4.175 4.340 -0.001 0.000 0.201 126 Q C 1.409 177.417 176.000 0.014 0.000 0.972 126 Q CA 1.505 57.311 55.803 0.004 0.000 0.847 126 Q CB -0.015 28.726 28.738 0.005 0.000 0.903 126 Q HN 0.196 nan 8.270 nan 0.000 0.433 127 D N -0.977 119.431 120.400 0.013 0.000 2.149 127 D HA -0.160 4.479 4.640 -0.001 0.000 0.198 127 D C 1.792 178.115 176.300 0.037 0.000 0.990 127 D CA 1.294 55.308 54.000 0.024 0.000 0.839 127 D CB -0.397 40.409 40.800 0.010 0.000 0.948 127 D HN 0.340 nan 8.370 nan 0.000 0.460 128 C N 0.495 119.801 119.300 0.010 0.000 2.453 128 C HA -0.028 4.431 4.460 -0.001 0.000 0.277 128 C C 2.882 177.897 174.990 0.041 0.000 1.262 128 C CA -0.110 58.911 59.018 0.005 0.000 1.718 128 C CB -0.936 26.779 27.740 -0.042 0.000 2.031 128 C HN 0.328 nan 8.230 nan 0.000 0.480 129 I N 0.977 121.557 120.570 0.016 0.000 2.208 129 I HA -0.194 3.975 4.170 -0.001 0.000 0.245 129 I C 2.582 178.716 176.117 0.029 0.000 1.097 129 I CA 1.406 62.712 61.300 0.010 0.000 1.363 129 I CB -0.583 37.417 38.000 -0.001 0.000 1.051 129 I HN 0.336 nan 8.210 nan 0.000 0.413 130 E N 0.411 120.640 120.200 0.049 0.000 2.110 130 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 130 E C 2.001 178.656 176.600 0.091 0.000 0.988 130 E CA 1.236 57.669 56.400 0.055 0.000 0.804 130 E CB -0.432 29.303 29.700 0.057 0.000 0.745 130 E HN 0.436 nan 8.360 nan 0.000 0.458 131 F N 1.328 121.253 119.950 -0.042 0.000 2.134 131 F HA -0.058 4.468 4.527 -0.001 0.000 0.299 131 F C 2.220 177.986 175.800 -0.056 0.000 1.097 131 F CA 1.716 59.689 58.000 -0.045 0.000 1.264 131 F CB -0.581 38.384 39.000 -0.059 0.000 1.001 131 F HN 0.023 nan 8.300 nan 0.000 0.479 132 G N 0.141 108.925 108.800 -0.028 0.000 2.418 132 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 132 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 132 G C 1.788 176.612 174.900 -0.126 0.000 1.158 132 G CA 0.801 45.829 45.100 -0.121 0.000 0.771 132 G HN 0.329 nan 8.290 nan 0.000 0.545 133 K N 0.418 120.774 120.400 -0.073 0.000 2.097 133 K HA -0.060 4.259 4.320 -0.001 0.000 0.206 133 K C 2.562 179.111 176.600 -0.086 0.000 1.049 133 K CA 1.186 57.436 56.287 -0.062 0.000 0.933 133 K CB -0.133 32.349 32.500 -0.030 0.000 0.717 133 K HN 0.232 nan 8.250 nan 0.000 0.442 134 K N 0.727 121.060 120.400 -0.112 0.000 2.057 134 K HA -0.090 4.229 4.320 -0.001 0.000 0.207 134 K C 2.106 178.604 176.600 -0.171 0.000 1.049 134 K CA 1.223 57.434 56.287 -0.126 0.000 0.931 134 K CB -0.151 32.274 32.500 -0.125 0.000 0.714 134 K HN 0.111 nan 8.250 nan 0.000 0.440 135 I N 1.043 121.453 120.570 -0.267 0.000 2.286 135 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 135 I C 2.392 178.429 176.117 -0.133 0.000 1.115 135 I CA 0.932 62.089 61.300 -0.239 0.000 1.392 135 I CB -0.320 37.489 38.000 -0.317 0.000 1.065 135 I HN 0.134 nan 8.210 nan 0.000 0.418 136 A N 0.654 123.408 122.820 -0.111 0.000 2.067 136 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 136 A C 1.775 179.326 177.584 -0.054 0.000 1.158 136 A CA 1.401 53.397 52.037 -0.068 0.000 0.661 136 A CB -0.461 18.506 19.000 -0.056 0.000 0.801 136 A HN 0.411 nan 8.150 nan 0.000 0.452 137 N N -0.071 118.592 118.700 -0.061 0.000 2.398 137 N HA 0.116 4.855 4.740 -0.001 0.000 0.188 137 N C 0.392 175.876 175.510 -0.043 0.000 1.122 137 N CA 0.152 53.175 53.050 -0.045 0.000 0.866 137 N CB 0.150 38.612 38.487 -0.042 0.000 0.970 137 N HN 0.321 nan 8.380 nan 0.000 0.462 138 I N 0.000 120.539 120.570 -0.052 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 -0.044 0.000 1.566 138 I CB 0.000 37.967 38.000 -0.054 0.000 1.214 138 I HN 0.000 nan 8.210 nan 0.000 0.494