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 2fvx_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 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 K N 1.314 121.761 120.400 0.079 0.000 2.464 2 K HA 0.787 5.106 4.320 -0.001 0.000 0.253 2 K C -1.699 174.997 176.600 0.160 0.000 0.933 2 K CA -0.612 55.740 56.287 0.109 0.000 0.801 2 K CB 2.982 35.545 32.500 0.105 0.000 1.271 2 K HN 0.523 nan 8.250 nan 0.000 0.430 3 I N 2.692 123.382 120.570 0.199 0.000 2.418 3 I HA 0.298 4.467 4.170 -0.001 0.000 0.287 3 I C -0.794 175.542 176.117 0.365 0.000 1.008 3 I CA -1.102 60.384 61.300 0.310 0.000 1.104 3 I CB 1.890 40.060 38.000 0.284 0.000 1.264 3 I HN 0.173 nan 8.210 nan 0.000 0.438 4 V N 7.404 127.553 119.914 0.392 0.000 2.459 4 V HA 0.531 4.651 4.120 -0.001 0.000 0.295 4 V C -0.871 175.472 176.094 0.414 0.000 1.029 4 V CA -0.598 61.862 62.300 0.266 0.000 0.874 4 V CB 1.461 33.351 31.823 0.111 0.000 0.985 4 V HN 0.661 nan 8.190 nan 0.000 0.438 5 Y N 2.250 122.695 120.300 0.243 0.000 2.625 5 Y HA 0.791 5.340 4.550 -0.001 0.000 0.338 5 Y C -1.605 174.427 175.900 0.220 0.000 1.123 5 Y CA -1.994 56.239 58.100 0.221 0.000 1.046 5 Y CB 1.378 39.948 38.460 0.183 0.000 1.299 5 Y HN 0.625 nan 8.280 nan 0.000 0.464 6 W N 1.897 123.202 121.300 0.008 0.000 2.785 6 W HA 0.744 5.404 4.660 -0.001 0.000 0.333 6 W C -1.476 175.101 176.519 0.097 0.000 1.062 6 W CA -0.718 56.613 57.345 -0.023 0.000 1.233 6 W CB 2.302 31.752 29.460 -0.017 0.000 1.413 6 W HN 0.743 nan 8.180 nan 0.000 0.489 7 S N 3.156 118.335 115.700 -0.868 0.000 2.575 7 S HA 0.481 4.950 4.470 -0.001 0.000 0.278 7 S C 0.386 174.233 174.600 -1.255 0.000 1.139 7 S CA 0.004 57.782 58.200 -0.703 0.000 0.954 7 S CB 1.162 64.261 63.200 -0.168 0.000 1.054 7 S HN 0.854 nan 8.310 nan 0.000 0.483 8 G N 1.554 109.752 108.800 -1.003 0.000 2.492 8 G HA2 0.064 4.023 3.960 -0.001 0.000 0.214 8 G HA3 0.064 4.023 3.960 -0.001 0.000 0.214 8 G C 1.074 175.833 174.900 -0.235 0.000 1.147 8 G CA 1.059 45.817 45.100 -0.570 0.000 0.809 8 G HN 0.926 nan 8.290 nan 0.000 0.533 9 T N -4.621 109.829 114.554 -0.174 0.000 3.043 9 T HA 0.443 4.792 4.350 -0.001 0.000 0.272 9 T C 1.552 176.192 174.700 -0.099 0.000 0.990 9 T CA 0.910 62.950 62.100 -0.100 0.000 0.897 9 T CB 0.768 69.604 68.868 -0.054 0.000 1.111 9 T HN 1.305 nan 8.240 nan 0.000 0.529 10 G N 1.604 110.328 108.800 -0.126 0.000 2.192 10 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.193 10 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.193 10 G C 0.862 175.709 174.900 -0.088 0.000 0.999 10 G CA 0.180 45.221 45.100 -0.099 0.000 0.659 10 G HN 0.404 nan 8.290 nan 0.000 0.503 11 N N 0.819 119.471 118.700 -0.080 0.000 2.106 11 N HA -0.041 4.698 4.740 -0.001 0.000 0.188 11 N C 2.207 177.700 175.510 -0.030 0.000 1.029 11 N CA 1.974 54.990 53.050 -0.057 0.000 0.848 11 N CB -0.651 37.799 38.487 -0.062 0.000 1.007 11 N HN 0.405 nan 8.380 nan 0.000 0.423 12 T N 1.022 115.568 114.554 -0.013 0.000 2.867 12 T HA -0.101 4.249 4.350 -0.001 0.000 0.268 12 T C 1.719 176.403 174.700 -0.026 0.000 1.057 12 T CA 0.869 63.011 62.100 0.070 0.000 1.136 12 T CB 0.002 68.917 68.868 0.078 0.000 0.874 12 T HN 0.384 nan 8.240 nan 0.000 0.466 13 E N 0.926 121.014 120.200 -0.187 0.000 2.077 13 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 13 E C 2.189 178.605 176.600 -0.306 0.000 0.989 13 E CA 1.186 57.298 56.400 -0.479 0.000 0.800 13 E CB -0.009 29.539 29.700 -0.254 0.000 0.746 13 E HN 0.160 nan 8.360 nan 0.000 0.452 14 K N 0.524 120.832 120.400 -0.154 0.000 2.057 14 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 14 K C 2.014 178.555 176.600 -0.098 0.000 1.049 14 K CA 1.602 57.825 56.287 -0.108 0.000 0.931 14 K CB -0.199 32.258 32.500 -0.071 0.000 0.714 14 K HN 0.174 nan 8.250 nan 0.000 0.440 15 M N -0.264 119.302 119.600 -0.057 0.000 2.117 15 M HA -0.143 4.336 4.480 -0.001 0.000 0.262 15 M C 2.208 178.392 176.300 -0.193 0.000 1.065 15 M CA 1.768 57.033 55.300 -0.058 0.000 1.114 15 M CB -0.426 32.233 32.600 0.099 0.000 1.361 15 M HN 0.281 nan 8.290 nan 0.000 0.408 16 A N 0.469 123.188 122.820 -0.168 0.000 1.883 16 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 16 A C 1.918 179.390 177.584 -0.187 0.000 1.186 16 A CA 1.979 53.875 52.037 -0.236 0.000 0.624 16 A CB -0.783 18.051 19.000 -0.277 0.000 0.822 16 A HN 0.552 nan 8.150 nan 0.000 0.444 17 E N -0.720 119.380 120.200 -0.166 0.000 2.077 17 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 17 E C 1.838 178.387 176.600 -0.084 0.000 0.989 17 E CA 1.056 57.394 56.400 -0.103 0.000 0.800 17 E CB -0.207 29.438 29.700 -0.091 0.000 0.746 17 E HN 0.394 nan 8.360 nan 0.000 0.452 18 L N 0.582 121.748 121.223 -0.095 0.000 2.056 18 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 18 L C 2.182 179.009 176.870 -0.072 0.000 1.078 18 L CA 1.394 56.191 54.840 -0.071 0.000 0.749 18 L CB -0.648 41.373 42.059 -0.065 0.000 0.901 18 L HN 0.185 nan 8.230 nan 0.000 0.433 19 I N -0.720 119.780 120.570 -0.117 0.000 2.226 19 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 19 I C 2.566 178.637 176.117 -0.076 0.000 1.100 19 I CA 1.113 62.353 61.300 -0.099 0.000 1.374 19 I CB -0.435 37.437 38.000 -0.214 0.000 1.057 19 I HN 0.194 nan 8.210 nan 0.000 0.413 20 A N 0.766 123.541 122.820 -0.074 0.000 1.877 20 A HA -0.276 4.043 4.320 -0.001 0.000 0.216 20 A C 2.384 179.949 177.584 -0.032 0.000 1.186 20 A CA 1.989 54.002 52.037 -0.039 0.000 0.620 20 A CB -0.569 18.417 19.000 -0.023 0.000 0.822 20 A HN 0.348 nan 8.150 nan 0.000 0.443 21 K N -0.655 119.724 120.400 -0.035 0.000 2.063 21 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 21 K C 1.998 178.583 176.600 -0.025 0.000 1.048 21 K CA 1.533 57.804 56.287 -0.026 0.000 0.928 21 K CB -0.546 31.938 32.500 -0.027 0.000 0.713 21 K HN 0.405 nan 8.250 nan 0.000 0.442 22 G N 1.126 109.908 108.800 -0.029 0.000 2.418 22 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.217 22 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.217 22 G C 1.487 176.367 174.900 -0.034 0.000 1.158 22 G CA 0.908 45.992 45.100 -0.027 0.000 0.771 22 G HN 0.272 nan 8.290 nan 0.000 0.545 23 I N 0.478 121.024 120.570 -0.040 0.000 2.252 23 I HA -0.104 4.065 4.170 -0.001 0.000 0.245 23 I C 2.634 178.736 176.117 -0.025 0.000 1.102 23 I CA 0.754 62.030 61.300 -0.039 0.000 1.385 23 I CB -0.153 37.824 38.000 -0.039 0.000 1.064 23 I HN 0.146 nan 8.210 nan 0.000 0.414 24 I N 0.507 121.065 120.570 -0.020 0.000 2.226 24 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 24 I C 2.334 178.443 176.117 -0.013 0.000 1.100 24 I CA 1.454 62.746 61.300 -0.013 0.000 1.374 24 I CB -0.437 37.557 38.000 -0.010 0.000 1.057 24 I HN 0.242 nan 8.210 nan 0.000 0.413 25 E N 0.425 120.616 120.200 -0.015 0.000 2.204 25 E HA -0.154 4.195 4.350 -0.001 0.000 0.195 25 E C 2.059 178.650 176.600 -0.014 0.000 0.990 25 E CA 1.108 57.500 56.400 -0.014 0.000 0.821 25 E CB -0.036 29.656 29.700 -0.014 0.000 0.750 25 E HN 0.350 nan 8.360 nan 0.000 0.477 26 S N -0.891 114.798 115.700 -0.018 0.000 2.607 26 S HA 0.066 4.535 4.470 -0.001 0.000 0.224 26 S C 1.314 175.904 174.600 -0.016 0.000 0.969 26 S CA 0.601 58.790 58.200 -0.019 0.000 0.927 26 S CB 0.539 63.722 63.200 -0.027 0.000 0.772 26 S HN 0.541 nan 8.310 nan 0.000 0.533 27 G N 1.120 109.912 108.800 -0.013 0.000 2.179 27 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.220 27 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.220 27 G C -0.050 174.845 174.900 -0.009 0.000 0.990 27 G CA -0.253 44.841 45.100 -0.010 0.000 0.646 27 G HN 0.459 nan 8.290 nan 0.000 0.517 28 K N 0.141 120.534 120.400 -0.011 0.000 2.139 28 K HA 0.574 4.893 4.320 -0.001 0.000 0.243 28 K C -0.764 175.833 176.600 -0.005 0.000 0.983 28 K CA -0.814 55.468 56.287 -0.008 0.000 0.890 28 K CB 1.182 33.675 32.500 -0.012 0.000 1.090 28 K HN 0.093 nan 8.250 nan 0.000 0.445 29 D N 0.361 120.761 120.400 0.000 0.000 2.277 29 D HA 0.510 5.149 4.640 -0.001 0.000 0.250 29 D C -1.637 174.669 176.300 0.009 0.000 1.032 29 D CA -0.524 53.479 54.000 0.005 0.000 0.947 29 D CB 1.593 42.398 40.800 0.008 0.000 1.159 29 D HN 0.149 nan 8.370 nan 0.000 0.460 30 V N 1.809 121.732 119.914 0.016 0.000 3.023 30 V HA 0.449 4.568 4.120 -0.001 0.000 0.294 30 V C -1.786 174.331 176.094 0.037 0.000 1.324 30 V CA -0.686 61.630 62.300 0.026 0.000 0.979 30 V CB 2.031 33.866 31.823 0.019 0.000 1.093 30 V HN 0.711 nan 8.190 nan 0.000 0.434 31 N N 2.075 120.808 118.700 0.054 0.000 2.342 31 N HA 0.710 5.449 4.740 -0.001 0.000 0.293 31 N C -0.962 174.609 175.510 0.101 0.000 1.026 31 N CA -0.467 52.623 53.050 0.066 0.000 0.857 31 N CB 2.116 40.639 38.487 0.059 0.000 1.256 31 N HN 0.832 nan 8.380 nan 0.000 0.484 32 T N -0.391 114.236 114.554 0.122 0.000 2.767 32 T HA 0.659 5.008 4.350 -0.001 0.000 0.284 32 T C -0.223 174.611 174.700 0.224 0.000 0.973 32 T CA -0.599 61.627 62.100 0.210 0.000 0.996 32 T CB 0.055 69.046 68.868 0.203 0.000 0.927 32 T HN 0.291 nan 8.240 nan 0.000 0.456 33 I N 3.005 123.706 120.570 0.217 0.000 2.466 33 I HA 0.366 4.536 4.170 -0.001 0.000 0.289 33 I C 0.114 176.136 176.117 -0.158 0.000 1.026 33 I CA -1.060 60.275 61.300 0.058 0.000 1.078 33 I CB 1.984 39.993 38.000 0.015 0.000 1.249 33 I HN 0.663 nan 8.210 nan 0.000 0.429 34 N N 3.541 122.059 118.700 -0.304 0.000 2.518 34 N HA 0.059 4.798 4.740 -0.001 0.000 0.266 34 N C 0.968 176.254 175.510 -0.373 0.000 1.196 34 N CA -0.041 52.620 53.050 -0.648 0.000 0.947 34 N CB 1.572 39.827 38.487 -0.387 0.000 1.098 34 N HN 0.523 nan 8.380 nan 0.000 0.450 35 V N 2.744 122.450 119.914 -0.346 0.000 2.453 35 V HA -0.253 3.867 4.120 -0.001 0.000 0.252 35 V C 1.848 177.820 176.094 -0.203 0.000 1.068 35 V CA 2.629 64.748 62.300 -0.301 0.000 1.070 35 V CB -0.841 30.908 31.823 -0.123 0.000 0.664 35 V HN 0.908 nan 8.190 nan 0.000 0.461 36 S N -1.154 114.490 115.700 -0.094 0.000 2.481 36 S HA -0.091 4.379 4.470 -0.001 0.000 0.231 36 S C 1.281 175.848 174.600 -0.055 0.000 0.996 36 S CA 1.150 59.325 58.200 -0.041 0.000 0.942 36 S CB -0.230 62.975 63.200 0.008 0.000 0.768 36 S HN 0.744 nan 8.310 nan 0.000 0.520 37 D N 0.870 121.221 120.400 -0.082 0.000 2.431 37 D HA 0.275 4.914 4.640 -0.001 0.000 0.213 37 D C 0.077 176.343 176.300 -0.057 0.000 1.130 37 D CA -0.075 53.892 54.000 -0.055 0.000 0.834 37 D CB 0.850 41.624 40.800 -0.044 0.000 0.985 37 D HN 0.284 nan 8.370 nan 0.000 0.504 38 V N 1.599 121.454 119.914 -0.098 0.000 2.775 38 V HA 0.108 4.228 4.120 -0.001 0.000 0.299 38 V C 0.108 176.190 176.094 -0.020 0.000 1.062 38 V CA -0.350 61.901 62.300 -0.081 0.000 1.063 38 V CB 1.519 33.227 31.823 -0.193 0.000 0.994 38 V HN 0.061 nan 8.190 nan 0.000 0.483 39 N N 5.741 124.448 118.700 0.013 0.000 2.511 39 N HA 0.267 5.007 4.740 -0.001 0.000 0.249 39 N C 0.883 176.430 175.510 0.061 0.000 0.971 39 N CA -0.408 52.662 53.050 0.032 0.000 0.938 39 N CB 1.322 39.824 38.487 0.025 0.000 1.131 39 N HN 0.718 nan 8.380 nan 0.000 0.505 40 I N 1.907 122.527 120.570 0.083 0.000 2.208 40 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 40 I C 1.300 177.457 176.117 0.066 0.000 1.097 40 I CA 1.074 62.438 61.300 0.107 0.000 1.363 40 I CB 0.007 38.068 38.000 0.102 0.000 1.051 40 I HN 0.511 nan 8.210 nan 0.000 0.413 41 D N 0.736 121.162 120.400 0.043 0.000 2.144 41 D HA -0.176 4.463 4.640 -0.001 0.000 0.199 41 D C 2.034 178.354 176.300 0.033 0.000 0.984 41 D CA 1.281 55.298 54.000 0.029 0.000 0.834 41 D CB -0.167 40.644 40.800 0.020 0.000 0.955 41 D HN 0.494 nan 8.370 nan 0.000 0.465 42 E N 0.247 120.470 120.200 0.038 0.000 2.046 42 E HA -0.114 4.235 4.350 -0.001 0.000 0.190 42 E C 2.135 178.765 176.600 0.050 0.000 0.982 42 E CA 0.128 56.550 56.400 0.038 0.000 0.800 42 E CB -0.071 29.650 29.700 0.036 0.000 0.756 42 E HN 0.059 nan 8.360 nan 0.000 0.449 43 L N 1.215 122.479 121.223 0.069 0.000 2.079 43 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 43 L C 1.972 178.888 176.870 0.077 0.000 1.081 43 L CA 1.543 56.438 54.840 0.092 0.000 0.752 43 L CB -0.256 41.890 42.059 0.146 0.000 0.896 43 L HN 0.126 nan 8.230 nan 0.000 0.433 44 L N -0.401 120.857 121.223 0.058 0.000 2.456 44 L HA -0.128 4.211 4.340 -0.001 0.000 0.224 44 L C 1.724 178.612 176.870 0.029 0.000 1.148 44 L CA 0.354 55.216 54.840 0.036 0.000 0.825 44 L CB -0.717 41.353 42.059 0.018 0.000 0.937 44 L HN 0.374 nan 8.230 nan 0.000 0.450 45 N N -0.585 118.135 118.700 0.032 0.000 2.463 45 N HA -0.023 4.716 4.740 -0.001 0.000 0.181 45 N C 0.512 176.038 175.510 0.027 0.000 1.078 45 N CA 0.451 53.516 53.050 0.025 0.000 0.902 45 N CB 0.194 38.695 38.487 0.023 0.000 0.970 45 N HN 0.291 nan 8.380 nan 0.000 0.451 46 E N 0.679 120.901 120.200 0.037 0.000 2.383 46 E HA -0.031 4.318 4.350 -0.001 0.000 0.264 46 E C 0.300 176.919 176.600 0.031 0.000 1.050 46 E CA 0.070 56.493 56.400 0.038 0.000 0.896 46 E CB 1.069 30.802 29.700 0.056 0.000 0.982 46 E HN 0.098 nan 8.360 nan 0.000 0.424 47 D N 1.198 121.612 120.400 0.024 0.000 2.234 47 D HA 0.058 4.697 4.640 -0.001 0.000 0.205 47 D C -0.010 176.301 176.300 0.019 0.000 0.962 47 D CA 0.680 54.690 54.000 0.016 0.000 0.855 47 D CB 0.366 41.171 40.800 0.008 0.000 0.951 47 D HN 0.309 nan 8.370 nan 0.000 0.500 48 I N 1.296 121.882 120.570 0.026 0.000 2.499 48 I HA 0.233 4.403 4.170 -0.001 0.000 0.288 48 I C -0.889 175.266 176.117 0.063 0.000 1.048 48 I CA -0.751 60.568 61.300 0.031 0.000 1.062 48 I CB 2.337 40.343 38.000 0.010 0.000 1.238 48 I HN -0.220 nan 8.210 nan 0.000 0.426 49 L N 7.046 128.319 121.223 0.082 0.000 2.264 49 L HA 0.538 4.877 4.340 -0.001 0.000 0.289 49 L C -0.499 176.475 176.870 0.175 0.000 1.044 49 L CA -0.504 54.418 54.840 0.136 0.000 0.807 49 L CB 1.194 43.336 42.059 0.138 0.000 1.192 49 L HN 0.459 nan 8.230 nan 0.000 0.425 50 I N 5.326 126.038 120.570 0.236 0.000 2.328 50 I HA 0.379 4.548 4.170 -0.001 0.000 0.287 50 I C -0.462 175.948 176.117 0.488 0.000 1.012 50 I CA -0.196 61.306 61.300 0.336 0.000 1.195 50 I CB 1.095 39.265 38.000 0.283 0.000 1.350 50 I HN 0.393 nan 8.210 nan 0.000 0.464 51 L N 5.960 127.481 121.223 0.496 0.000 2.365 51 L HA 0.885 5.225 4.340 -0.001 0.000 0.273 51 L C 0.171 177.139 176.870 0.163 0.000 1.000 51 L CA -0.612 54.535 54.840 0.512 0.000 0.819 51 L CB 2.028 44.458 42.059 0.618 0.000 1.284 51 L HN 0.648 nan 8.230 nan 0.000 0.418 52 G N 0.711 109.403 108.800 -0.179 0.000 2.638 52 G HA2 0.623 4.582 3.960 -0.001 0.000 0.302 52 G HA3 0.623 4.582 3.960 -0.001 0.000 0.302 52 G C -1.974 172.596 174.900 -0.550 0.000 1.365 52 G CA -0.462 44.021 45.100 -1.027 0.000 0.987 52 G HN 0.688 nan 8.290 nan 0.000 0.495 53 C N 1.620 120.660 119.300 -0.434 0.000 3.113 53 C HA 0.748 5.207 4.460 -0.001 0.000 0.376 53 C C 0.475 175.495 174.990 0.049 0.000 1.077 53 C CA -0.329 58.457 59.018 -0.387 0.000 1.253 53 C CB 0.735 27.791 27.740 -1.139 0.000 1.637 53 C HN 1.217 nan 8.230 nan 0.000 0.535 54 S N 3.795 119.523 115.700 0.046 0.000 2.624 54 S HA 0.672 5.141 4.470 -0.001 0.000 0.263 54 S C 0.257 174.525 174.600 -0.553 0.000 1.287 54 S CA 0.074 58.196 58.200 -0.131 0.000 0.990 54 S CB 1.041 64.195 63.200 -0.077 0.000 0.950 54 S HN 1.851 nan 8.310 nan 0.000 0.561 55 A N 2.265 124.330 122.820 -1.258 0.000 2.409 55 A HA 0.569 4.888 4.320 -0.001 0.000 0.262 55 A C 0.082 177.273 177.584 -0.656 0.000 1.113 55 A CA -0.362 50.794 52.037 -1.469 0.000 0.790 55 A CB -0.223 17.802 19.000 -1.624 0.000 1.046 55 A HN 0.769 nan 8.150 nan 0.000 0.496 56 M N 0.559 119.905 119.600 -0.423 0.000 2.852 56 M HA 0.368 4.847 4.480 -0.001 0.000 0.301 56 M C 0.463 176.682 176.300 -0.134 0.000 1.229 56 M CA -0.518 54.642 55.300 -0.234 0.000 0.832 56 M CB 1.280 33.747 32.600 -0.222 0.000 1.726 56 M HN 0.744 nan 8.290 nan 0.000 0.497 57 T N 2.800 117.322 114.554 -0.053 0.000 2.298 57 T HA -0.132 4.217 4.350 -0.001 0.000 0.188 57 T C -0.342 174.373 174.700 0.025 0.000 1.147 57 T CA 0.834 62.943 62.100 0.015 0.000 2.896 57 T CB -1.124 67.744 68.868 0.000 0.000 0.898 57 T HN 0.571 nan 8.240 nan 0.000 0.347 58 D N 2.774 123.221 120.400 0.077 0.000 2.760 58 D HA -0.138 4.501 4.640 -0.001 0.000 0.244 58 D C 0.391 176.723 176.300 0.053 0.000 1.123 58 D CA 0.842 54.892 54.000 0.084 0.000 0.719 58 D CB -0.624 40.216 40.800 0.066 0.000 1.045 58 D HN 0.840 nan 8.370 nan 0.000 0.426 59 E N -2.783 117.422 120.200 0.009 0.000 2.228 59 E HA -0.232 4.117 4.350 -0.001 0.000 0.213 59 E C 0.358 177.016 176.600 0.095 0.000 1.282 59 E CA 1.311 57.733 56.400 0.037 0.000 0.707 59 E CB -1.770 27.988 29.700 0.096 0.000 1.150 59 E HN 0.554 nan 8.360 nan 0.000 0.362 60 V N -3.653 116.279 119.914 0.031 0.000 3.160 60 V HA 0.632 4.751 4.120 -0.001 0.000 0.310 60 V C 0.631 176.738 176.094 0.022 0.000 1.181 60 V CA -1.371 60.959 62.300 0.050 0.000 1.047 60 V CB 2.169 33.993 31.823 0.002 0.000 1.068 60 V HN 0.155 nan 8.190 nan 0.000 0.441 61 L N 1.357 122.590 121.223 0.017 0.000 2.452 61 L HA 0.338 4.677 4.340 -0.001 0.000 0.267 61 L C 0.962 177.754 176.870 -0.130 0.000 1.188 61 L CA -0.016 54.799 54.840 -0.042 0.000 0.821 61 L CB 0.379 42.410 42.059 -0.046 0.000 1.102 61 L HN 0.821 nan 8.230 nan 0.000 0.470 62 E N 1.972 122.017 120.200 -0.260 0.000 2.465 62 E HA -0.084 4.266 4.350 -0.001 0.000 0.260 62 E C 0.346 176.766 176.600 -0.300 0.000 0.980 62 E CA 0.371 56.481 56.400 -0.483 0.000 0.927 62 E CB 0.827 29.830 29.700 -1.162 0.000 0.934 62 E HN 0.560 nan 8.360 nan 0.000 0.459 63 E N 1.935 121.980 120.200 -0.258 0.000 2.170 63 E HA -0.108 4.241 4.350 -0.001 0.000 0.191 63 E C 1.758 178.282 176.600 -0.127 0.000 0.981 63 E CA 1.100 57.411 56.400 -0.148 0.000 0.830 63 E CB 0.117 29.755 29.700 -0.105 0.000 0.775 63 E HN 0.585 nan 8.360 nan 0.000 0.470 64 S N 0.147 115.747 115.700 -0.166 0.000 2.446 64 S HA 0.000 4.469 4.470 -0.001 0.000 0.225 64 S C 1.629 176.186 174.600 -0.072 0.000 1.016 64 S CA 0.588 58.730 58.200 -0.098 0.000 0.943 64 S CB 0.191 63.349 63.200 -0.071 0.000 0.786 64 S HN 0.161 nan 8.310 nan 0.000 0.508 65 E N -1.008 119.119 120.200 -0.121 0.000 2.713 65 E HA 0.282 4.631 4.350 -0.001 0.000 0.201 65 E C 1.369 177.989 176.600 0.033 0.000 0.935 65 E CA -0.013 56.371 56.400 -0.027 0.000 1.273 65 E CB -0.246 29.482 29.700 0.047 0.000 1.221 65 E HN 0.397 nan 8.360 nan 0.000 0.547 66 F N 2.724 122.577 119.950 -0.162 0.000 2.098 66 F HA -0.133 4.394 4.527 -0.001 0.000 0.294 66 F C 2.443 178.282 175.800 0.065 0.000 1.107 66 F CA 1.979 59.983 58.000 0.007 0.000 1.234 66 F CB 0.161 39.120 39.000 -0.067 0.000 1.002 66 F HN -0.049 nan 8.300 nan 0.000 0.472 67 E N 0.430 120.674 120.200 0.073 0.000 2.049 67 E HA -0.208 4.141 4.350 -0.001 0.000 0.198 67 E C -0.606 175.968 176.600 -0.044 0.000 1.007 67 E CA 2.046 58.445 56.400 -0.002 0.000 0.809 67 E CB -1.453 28.239 29.700 -0.014 0.000 0.749 67 E HN 0.204 nan 8.360 nan 0.000 0.450 68 P HA -0.108 nan 4.420 nan 0.000 0.216 68 P C 1.168 178.453 177.300 -0.025 0.000 1.150 68 P CA 1.260 64.347 63.100 -0.022 0.000 0.837 68 P CB -0.241 31.458 31.700 -0.001 0.000 0.786 69 F N 0.376 120.222 119.950 -0.174 0.000 2.102 69 F HA -0.188 4.338 4.527 -0.001 0.000 0.298 69 F C 1.842 177.512 175.800 -0.217 0.000 1.105 69 F CA 1.479 59.353 58.000 -0.209 0.000 1.239 69 F CB -0.895 37.927 39.000 -0.297 0.000 0.991 69 F HN -0.244 nan 8.300 nan 0.000 0.474 70 I N 0.746 120.977 120.570 -0.564 0.000 2.226 70 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 70 I C 2.418 178.349 176.117 -0.310 0.000 1.100 70 I CA 1.275 62.271 61.300 -0.507 0.000 1.374 70 I CB -1.364 36.522 38.000 -0.190 0.000 1.057 70 I HN 0.238 nan 8.210 nan 0.000 0.413 71 E N 0.608 120.690 120.200 -0.196 0.000 2.051 71 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 71 E C 2.076 178.545 176.600 -0.218 0.000 0.991 71 E CA 0.911 57.214 56.400 -0.161 0.000 0.799 71 E CB -0.113 29.535 29.700 -0.087 0.000 0.748 71 E HN 0.413 nan 8.360 nan 0.000 0.449 72 E N 0.627 120.706 120.200 -0.202 0.000 2.058 72 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 72 E C 2.275 178.742 176.600 -0.222 0.000 0.997 72 E CA 1.261 57.559 56.400 -0.171 0.000 0.801 72 E CB -0.228 29.410 29.700 -0.104 0.000 0.746 72 E HN 0.443 nan 8.360 nan 0.000 0.450 73 I N -0.864 119.507 120.570 -0.332 0.000 3.251 73 I HA -0.049 4.120 4.170 -0.001 0.000 0.277 73 I C 2.169 178.091 176.117 -0.325 0.000 1.268 73 I CA 0.826 61.942 61.300 -0.305 0.000 1.449 73 I CB -0.262 37.512 38.000 -0.376 0.000 1.083 73 I HN -0.118 nan 8.210 nan 0.000 0.464 74 S N 1.939 117.366 115.700 -0.455 0.000 2.392 74 S HA -0.257 4.212 4.470 -0.001 0.000 0.232 74 S C 1.961 176.220 174.600 -0.568 0.000 1.041 74 S CA 2.141 59.866 58.200 -0.792 0.000 1.026 74 S CB -1.683 60.761 63.200 -1.260 0.000 0.845 74 S HN 0.733 nan 8.310 nan 0.000 0.465 75 T N -0.986 113.359 114.554 -0.348 0.000 3.100 75 T HA 0.268 4.617 4.350 -0.001 0.000 0.253 75 T C 1.008 175.627 174.700 -0.136 0.000 1.118 75 T CA 0.076 62.050 62.100 -0.210 0.000 1.058 75 T CB -0.230 68.546 68.868 -0.154 0.000 0.953 75 T HN 0.593 nan 8.240 nan 0.000 0.515 76 K N 1.245 121.563 120.400 -0.137 0.000 2.506 76 K HA 0.404 4.723 4.320 -0.001 0.000 0.204 76 K C 0.927 177.489 176.600 -0.064 0.000 1.045 76 K CA -0.043 56.194 56.287 -0.084 0.000 1.074 76 K CB 0.375 32.830 32.500 -0.074 0.000 0.842 76 K HN 0.536 nan 8.250 nan 0.000 0.514 77 I N -3.315 117.214 120.570 -0.068 0.000 4.147 77 I HA 0.209 4.378 4.170 -0.001 0.000 0.329 77 I C 0.350 176.468 176.117 0.001 0.000 1.424 77 I CA -0.555 60.727 61.300 -0.030 0.000 1.127 77 I CB 0.878 38.861 38.000 -0.029 0.000 1.128 77 I HN -0.160 nan 8.210 nan 0.000 0.417 78 S N 1.955 117.654 115.700 -0.001 0.000 2.546 78 S HA 0.333 4.802 4.470 -0.001 0.000 0.290 78 S C 1.520 176.127 174.600 0.011 0.000 1.290 78 S CA 1.318 59.528 58.200 0.017 0.000 1.069 78 S CB 0.114 63.320 63.200 0.010 0.000 0.846 78 S HN 1.005 nan 8.310 nan 0.000 0.495 79 G N 3.919 112.728 108.800 0.015 0.000 2.205 79 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.261 79 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.261 79 G C 0.125 175.030 174.900 0.008 0.000 0.980 79 G CA 0.409 45.514 45.100 0.009 0.000 0.632 79 G HN 0.694 nan 8.290 nan 0.000 0.533 80 K N 0.665 121.071 120.400 0.012 0.000 2.154 80 K HA 0.394 4.713 4.320 -0.001 0.000 0.264 80 K C 0.395 177.002 176.600 0.012 0.000 1.008 80 K CA -0.316 55.979 56.287 0.013 0.000 0.937 80 K CB 0.770 33.280 32.500 0.017 0.000 1.002 80 K HN 0.194 nan 8.250 nan 0.000 0.469 81 K N 1.513 121.920 120.400 0.011 0.000 2.205 81 K HA 0.268 4.587 4.320 -0.001 0.000 0.279 81 K C -0.286 176.324 176.600 0.016 0.000 1.027 81 K CA -0.588 55.703 56.287 0.006 0.000 0.932 81 K CB 1.191 33.691 32.500 -0.001 0.000 1.032 81 K HN 0.358 nan 8.250 nan 0.000 0.466 82 V N -1.538 118.383 119.914 0.011 0.000 2.925 82 V HA 0.883 5.002 4.120 -0.001 0.000 0.311 82 V C -1.156 174.956 176.094 0.030 0.000 1.104 82 V CA -1.046 61.270 62.300 0.026 0.000 0.954 82 V CB 1.806 33.630 31.823 0.003 0.000 1.022 82 V HN 0.803 nan 8.190 nan 0.000 0.427 83 A N 4.508 127.381 122.820 0.089 0.000 2.356 83 A HA 0.925 5.244 4.320 -0.001 0.000 0.310 83 A C -0.968 176.793 177.584 0.295 0.000 1.075 83 A CA -0.701 51.441 52.037 0.175 0.000 0.746 83 A CB 1.323 20.376 19.000 0.088 0.000 1.221 83 A HN 1.044 nan 8.150 nan 0.000 0.443 84 L N 2.325 123.712 121.223 0.274 0.000 2.342 84 L HA 0.893 5.232 4.340 -0.001 0.000 0.271 84 L C -0.563 176.472 176.870 0.275 0.000 1.008 84 L CA -0.711 54.219 54.840 0.149 0.000 0.818 84 L CB 1.702 43.603 42.059 -0.263 0.000 1.296 84 L HN 0.859 nan 8.230 nan 0.000 0.427 85 F N -0.302 119.701 119.950 0.088 0.000 2.711 85 F HA 0.980 5.506 4.527 -0.002 0.000 0.313 85 F C -0.382 175.515 175.800 0.162 0.000 1.141 85 F CA -0.796 57.208 58.000 0.006 0.000 0.941 85 F CB 1.843 40.814 39.000 -0.048 0.000 1.349 85 F HN 0.602 nan 8.300 nan 0.000 0.464 86 G N 0.278 109.257 108.800 0.299 0.000 2.340 86 G HA2 0.470 4.429 3.960 -0.001 0.000 0.298 86 G HA3 0.470 4.429 3.960 -0.001 0.000 0.298 86 G C -2.194 172.990 174.900 0.474 0.000 1.498 86 G CA -0.396 44.916 45.100 0.353 0.000 0.847 86 G HN 0.932 nan 8.290 nan 0.000 0.594 87 S N -0.875 114.997 115.700 0.285 0.000 2.608 87 S HA 0.909 5.379 4.470 -0.001 0.000 0.291 87 S C -0.547 174.042 174.600 -0.019 0.000 1.146 87 S CA -0.487 57.799 58.200 0.144 0.000 1.043 87 S CB 0.838 64.039 63.200 0.003 0.000 1.037 87 S HN 1.512 nan 8.310 nan 0.000 0.520 88 Y N -0.239 119.917 120.300 -0.241 0.000 2.644 88 Y HA 0.807 5.357 4.550 0.000 0.000 0.338 88 Y C 0.556 176.241 175.900 -0.359 0.000 1.119 88 Y CA -0.622 57.167 58.100 -0.517 0.000 1.060 88 Y CB 0.742 38.855 38.460 -0.579 0.000 1.294 88 Y HN 0.560 nan 8.280 nan 0.000 0.472 89 G N -0.279 108.245 108.800 -0.461 0.000 2.865 89 G HA2 0.091 4.051 3.960 -0.001 0.000 0.204 89 G HA3 0.091 4.051 3.960 -0.001 0.000 0.204 89 G C 0.210 175.068 174.900 -0.071 0.000 1.140 89 G CA 0.256 45.144 45.100 -0.354 0.000 0.842 89 G HN 0.940 nan 8.290 nan 0.000 0.631 90 W N 0.450 121.798 121.300 0.080 0.000 2.661 90 W HA 0.587 5.245 4.660 -0.003 0.000 0.288 90 W C 0.990 177.602 176.519 0.156 0.000 1.014 90 W CA -0.209 57.193 57.345 0.094 0.000 1.396 90 W CB -0.151 29.332 29.460 0.038 0.000 0.963 90 W HN 0.261 nan 8.180 nan 0.000 0.584 91 G N 1.725 110.575 108.800 0.083 0.000 2.489 91 G HA2 0.292 4.251 3.960 -0.001 0.000 0.271 91 G HA3 0.292 4.251 3.960 -0.001 0.000 0.271 91 G C -0.284 174.689 174.900 0.122 0.000 1.427 91 G CA 0.408 45.584 45.100 0.127 0.000 1.057 91 G HN 0.179 nan 8.290 nan 0.000 0.532 92 D N -3.608 116.794 120.400 0.004 0.000 2.650 92 D HA 0.360 4.999 4.640 -0.001 0.000 0.265 92 D C 1.053 177.236 176.300 -0.195 0.000 1.339 92 D CA 0.329 54.289 54.000 -0.067 0.000 0.816 92 D CB 0.083 40.895 40.800 0.020 0.000 1.091 92 D HN 1.147 nan 8.370 nan 0.000 0.483 93 G N 0.938 109.591 108.800 -0.245 0.000 2.134 93 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.209 93 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.209 93 G C 1.058 175.946 174.900 -0.019 0.000 0.993 93 G CA 0.357 45.378 45.100 -0.130 0.000 0.669 93 G HN 0.416 nan 8.290 nan 0.000 0.519 94 K N 0.476 120.920 120.400 0.074 0.000 2.032 94 K HA -0.107 4.212 4.320 -0.001 0.000 0.209 94 K C 2.130 178.789 176.600 0.098 0.000 1.048 94 K CA 2.479 58.804 56.287 0.064 0.000 0.927 94 K CB -0.742 31.805 32.500 0.078 0.000 0.712 94 K HN 0.891 nan 8.250 nan 0.000 0.441 95 W N -0.067 121.182 121.300 -0.084 0.000 2.350 95 W HA -0.207 4.452 4.660 -0.001 0.000 0.289 95 W C 1.710 178.232 176.519 0.005 0.000 1.215 95 W CA 1.241 58.551 57.345 -0.058 0.000 1.236 95 W CB -0.419 28.984 29.460 -0.094 0.000 1.130 95 W HN 0.157 nan 8.180 nan 0.000 0.541 96 M N 1.466 120.480 119.600 -0.976 0.000 2.288 96 M HA 0.080 4.559 4.480 -0.001 0.000 0.266 96 M C 2.212 178.282 176.300 -0.385 0.000 1.072 96 M CA 1.601 56.308 55.300 -0.988 0.000 1.132 96 M CB -0.560 31.265 32.600 -1.292 0.000 1.386 96 M HN -0.003 nan 8.290 nan 0.000 0.432 97 R N 0.011 120.355 120.500 -0.260 0.000 2.081 97 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 97 R C 1.619 177.864 176.300 -0.091 0.000 1.131 97 R CA 1.614 57.627 56.100 -0.144 0.000 0.960 97 R CB -0.603 29.641 30.300 -0.094 0.000 0.856 97 R HN 0.413 nan 8.270 nan 0.000 0.436 98 D N 0.106 120.470 120.400 -0.060 0.000 2.117 98 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 98 D C 1.592 177.916 176.300 0.041 0.000 0.982 98 D CA 0.823 54.816 54.000 -0.012 0.000 0.828 98 D CB -0.232 40.578 40.800 0.015 0.000 0.967 98 D HN 0.038 nan 8.370 nan 0.000 0.464 99 F N 2.093 121.938 119.950 -0.174 0.000 2.102 99 F HA -0.121 4.405 4.527 -0.002 0.000 0.298 99 F C 2.253 177.971 175.800 -0.136 0.000 1.105 99 F CA 1.295 59.209 58.000 -0.143 0.000 1.239 99 F CB -0.505 38.368 39.000 -0.211 0.000 0.991 99 F HN -0.018 nan 8.300 nan 0.000 0.474 100 E N 0.006 120.148 120.200 -0.097 0.000 2.077 100 E HA -0.266 4.083 4.350 -0.001 0.000 0.193 100 E C 2.258 178.779 176.600 -0.131 0.000 0.989 100 E CA 1.349 57.636 56.400 -0.187 0.000 0.800 100 E CB -0.415 29.183 29.700 -0.170 0.000 0.746 100 E HN 0.610 nan 8.360 nan 0.000 0.452 101 E N 0.710 120.853 120.200 -0.095 0.000 2.077 101 E HA -0.255 4.094 4.350 -0.001 0.000 0.193 101 E C 2.318 178.829 176.600 -0.149 0.000 0.989 101 E CA 0.851 57.192 56.400 -0.099 0.000 0.800 101 E CB -0.094 29.562 29.700 -0.074 0.000 0.746 101 E HN 0.131 nan 8.360 nan 0.000 0.452 102 R N -0.240 120.168 120.500 -0.153 0.000 2.070 102 R HA -0.148 4.191 4.340 -0.001 0.000 0.233 102 R C 2.309 178.290 176.300 -0.532 0.000 1.137 102 R CA 1.751 57.655 56.100 -0.327 0.000 0.945 102 R CB -0.128 30.069 30.300 -0.171 0.000 0.845 102 R HN 0.248 nan 8.270 nan 0.000 0.430 103 M N 0.927 120.372 119.600 -0.258 0.000 2.159 103 M HA -0.148 4.332 4.480 -0.001 0.000 0.263 103 M C 1.847 178.075 176.300 -0.120 0.000 1.063 103 M CA 1.248 56.457 55.300 -0.152 0.000 1.110 103 M CB -1.451 31.066 32.600 -0.138 0.000 1.374 103 M HN 0.224 nan 8.290 nan 0.000 0.411 104 N N 0.415 119.032 118.700 -0.138 0.000 2.120 104 N HA -0.088 4.651 4.740 -0.001 0.000 0.188 104 N C 1.763 177.225 175.510 -0.081 0.000 1.024 104 N CA 1.638 54.636 53.050 -0.087 0.000 0.852 104 N CB -0.201 38.236 38.487 -0.083 0.000 1.003 104 N HN 0.440 nan 8.380 nan 0.000 0.424 105 G N -0.628 108.077 108.800 -0.158 0.000 2.470 105 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.220 105 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.220 105 G C 0.830 175.724 174.900 -0.009 0.000 1.121 105 G CA 0.436 45.460 45.100 -0.126 0.000 0.766 105 G HN 0.336 nan 8.290 nan 0.000 0.553 106 Y N 0.177 120.469 120.300 -0.013 0.000 2.529 106 Y HA 0.309 4.858 4.550 -0.001 0.000 0.290 106 Y C 2.162 178.049 175.900 -0.021 0.000 1.177 106 Y CA -0.588 57.501 58.100 -0.019 0.000 1.305 106 Y CB -0.111 38.335 38.460 -0.024 0.000 1.047 106 Y HN 0.293 nan 8.280 nan 0.000 0.522 107 G N -1.305 107.563 108.800 0.112 0.000 2.159 107 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.227 107 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.227 107 G C 0.193 175.118 174.900 0.042 0.000 0.986 107 G CA -0.171 44.965 45.100 0.059 0.000 0.651 107 G HN 0.274 nan 8.290 nan 0.000 0.523 108 C N 0.117 119.446 119.300 0.049 0.000 2.580 108 C HA 0.604 5.063 4.460 -0.001 0.000 0.371 108 C C 1.101 176.091 174.990 0.000 0.000 1.308 108 C CA -0.447 58.587 59.018 0.025 0.000 2.428 108 C CB 1.286 29.043 27.740 0.028 0.000 2.529 108 C HN 0.441 nan 8.230 nan 0.000 0.657 109 V N 2.764 122.676 119.914 -0.004 0.000 2.334 109 V HA 0.218 4.337 4.120 -0.001 0.000 0.281 109 V C -0.058 176.025 176.094 -0.017 0.000 1.016 109 V CA -0.308 61.986 62.300 -0.011 0.000 0.832 109 V CB 1.094 32.912 31.823 -0.007 0.000 0.999 109 V HN 0.683 nan 8.190 nan 0.000 0.439 110 V N 6.578 126.475 119.914 -0.028 0.000 2.370 110 V HA 0.020 4.139 4.120 -0.001 0.000 0.257 110 V C 1.467 177.552 176.094 -0.014 0.000 1.064 110 V CA 0.398 62.679 62.300 -0.032 0.000 0.975 110 V CB 1.058 32.847 31.823 -0.057 0.000 1.067 110 V HN 0.871 nan 8.190 nan 0.000 0.485 111 V N 1.350 121.259 119.914 -0.009 0.000 2.594 111 V HA 0.055 4.174 4.120 -0.001 0.000 0.253 111 V C 0.769 176.861 176.094 -0.003 0.000 1.069 111 V CA 1.375 63.667 62.300 -0.014 0.000 1.082 111 V CB -0.304 31.499 31.823 -0.033 0.000 0.680 111 V HN 0.756 nan 8.190 nan 0.000 0.469 112 E N -0.517 119.703 120.200 0.034 0.000 2.446 112 E HA 0.415 4.765 4.350 -0.001 0.000 0.276 112 E C -0.785 175.891 176.600 0.126 0.000 0.969 112 E CA -0.501 55.950 56.400 0.085 0.000 0.800 112 E CB 1.992 31.762 29.700 0.117 0.000 1.341 112 E HN 0.256 nan 8.360 nan 0.000 0.460 113 T N 3.022 117.651 114.554 0.126 0.000 2.888 113 T HA 0.207 4.556 4.350 -0.001 0.000 0.301 113 T C -2.274 172.486 174.700 0.099 0.000 1.001 113 T CA -0.748 61.396 62.100 0.073 0.000 1.147 113 T CB 0.199 69.096 68.868 0.048 0.000 0.931 113 T HN 0.045 nan 8.240 nan 0.000 0.541 114 P HA 0.135 nan 4.420 nan 0.000 0.266 114 P C -0.677 176.513 177.300 -0.183 0.000 1.195 114 P CA -0.552 62.510 63.100 -0.063 0.000 0.768 114 P CB 0.380 31.994 31.700 -0.144 0.000 0.838 115 L N 5.694 126.673 121.223 -0.406 0.000 2.257 115 L HA 0.457 4.796 4.340 -0.001 0.000 0.290 115 L C -0.404 176.391 176.870 -0.125 0.000 1.044 115 L CA -0.202 54.373 54.840 -0.442 0.000 0.810 115 L CB -0.362 41.076 42.059 -1.035 0.000 1.193 115 L HN 0.246 nan 8.230 nan 0.000 0.425 116 I N 3.542 124.111 120.570 -0.000 0.000 2.509 116 I HA 0.790 4.959 4.170 -0.001 0.000 0.293 116 I C -1.265 175.029 176.117 0.296 0.000 1.020 116 I CA -0.856 60.579 61.300 0.225 0.000 1.088 116 I CB 2.075 40.206 38.000 0.218 0.000 1.267 116 I HN 0.256 nan 8.210 nan 0.000 0.430 117 V N 4.892 124.992 119.914 0.312 0.000 2.709 117 V HA 0.347 4.466 4.120 -0.001 0.000 0.308 117 V C -0.293 175.720 176.094 -0.134 0.000 1.062 117 V CA -0.521 61.847 62.300 0.113 0.000 0.901 117 V CB 1.874 33.721 31.823 0.040 0.000 1.003 117 V HN 0.877 nan 8.190 nan 0.000 0.425 118 Q N 4.630 124.199 119.800 -0.386 0.000 2.288 118 Q HA 0.307 4.646 4.340 -0.001 0.000 0.258 118 Q C 0.359 176.141 176.000 -0.363 0.000 0.957 118 Q CA 0.083 55.428 55.803 -0.764 0.000 0.919 118 Q CB 0.442 28.801 28.738 -0.632 0.000 1.185 118 Q HN 0.873 nan 8.270 nan 0.000 0.408 119 N N 1.787 120.285 118.700 -0.336 0.000 1.324 119 N HA -0.302 4.437 4.740 -0.001 0.000 0.111 119 N C -0.443 174.994 175.510 -0.121 0.000 0.839 119 N CA 1.092 54.034 53.050 -0.181 0.000 0.856 119 N CB -0.607 37.802 38.487 -0.130 0.000 0.936 119 N HN 0.819 nan 8.380 nan 0.000 0.657 120 E N 3.824 123.974 120.200 -0.083 0.000 2.373 120 E HA 0.132 4.481 4.350 -0.001 0.000 0.267 120 E C -2.109 174.459 176.600 -0.052 0.000 1.032 120 E CA -1.247 55.117 56.400 -0.060 0.000 0.889 120 E CB 0.494 30.164 29.700 -0.049 0.000 0.984 120 E HN 0.152 nan 8.360 nan 0.000 0.425 121 P HA 0.081 nan 4.420 nan 0.000 0.266 121 P C -0.803 176.479 177.300 -0.030 0.000 1.586 121 P CA 0.217 63.297 63.100 -0.032 0.000 1.088 121 P CB 0.977 32.662 31.700 -0.026 0.000 1.584 122 D N 2.925 123.307 120.400 -0.029 0.000 2.735 122 D HA -0.091 4.548 4.640 -0.001 0.000 0.267 122 D C 1.792 178.081 176.300 -0.018 0.000 1.081 122 D CA 0.490 54.476 54.000 -0.024 0.000 0.980 122 D CB 0.253 41.038 40.800 -0.023 0.000 1.129 122 D HN 0.342 nan 8.370 nan 0.000 0.459 123 E N 0.113 120.303 120.200 -0.016 0.000 2.285 123 E HA 0.022 4.371 4.350 -0.001 0.000 0.194 123 E C 1.351 177.946 176.600 -0.008 0.000 0.997 123 E CA 0.785 57.179 56.400 -0.010 0.000 0.845 123 E CB -0.050 29.645 29.700 -0.008 0.000 0.782 123 E HN 0.205 nan 8.360 nan 0.000 0.491 124 A N 1.219 124.032 122.820 -0.011 0.000 2.337 124 A HA 0.045 4.364 4.320 -0.001 0.000 0.227 124 A C 1.557 179.135 177.584 -0.010 0.000 1.259 124 A CA -0.177 51.856 52.037 -0.007 0.000 0.870 124 A CB -0.256 18.740 19.000 -0.006 0.000 0.927 124 A HN 0.207 nan 8.150 nan 0.000 0.497 125 E N -0.467 119.726 120.200 -0.012 0.000 2.070 125 E HA -0.297 4.052 4.350 -0.001 0.000 0.197 125 E C 1.990 178.585 176.600 -0.009 0.000 1.004 125 E CA 1.677 58.068 56.400 -0.015 0.000 0.805 125 E CB -0.032 29.659 29.700 -0.016 0.000 0.744 125 E HN 0.679 nan 8.360 nan 0.000 0.451 126 Q N 1.053 120.852 119.800 -0.003 0.000 2.124 126 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 126 Q C 1.473 177.482 176.000 0.014 0.000 0.977 126 Q CA 1.516 57.321 55.803 0.004 0.000 0.850 126 Q CB -0.077 28.664 28.738 0.005 0.000 0.901 126 Q HN 0.178 nan 8.270 nan 0.000 0.429 127 D N -1.020 119.388 120.400 0.013 0.000 2.149 127 D HA -0.162 4.477 4.640 -0.001 0.000 0.198 127 D C 1.788 178.111 176.300 0.037 0.000 0.990 127 D CA 1.319 55.333 54.000 0.024 0.000 0.839 127 D CB -0.408 40.398 40.800 0.010 0.000 0.948 127 D HN 0.338 nan 8.370 nan 0.000 0.460 128 C N 0.363 119.669 119.300 0.011 0.000 2.453 128 C HA -0.018 4.441 4.460 -0.001 0.000 0.277 128 C C 2.867 177.885 174.990 0.047 0.000 1.262 128 C CA -0.137 58.886 59.018 0.007 0.000 1.718 128 C CB -0.920 26.795 27.740 -0.041 0.000 2.031 128 C HN 0.331 nan 8.230 nan 0.000 0.480 129 I N 0.997 121.579 120.570 0.019 0.000 2.208 129 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 129 I C 2.577 178.713 176.117 0.031 0.000 1.097 129 I CA 1.435 62.742 61.300 0.012 0.000 1.363 129 I CB -0.548 37.452 38.000 -0.000 0.000 1.051 129 I HN 0.356 nan 8.210 nan 0.000 0.413 130 E N 0.341 120.571 120.200 0.050 0.000 2.110 130 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 130 E C 1.999 178.653 176.600 0.089 0.000 0.988 130 E CA 1.209 57.642 56.400 0.055 0.000 0.804 130 E CB -0.437 29.297 29.700 0.056 0.000 0.745 130 E HN 0.441 nan 8.360 nan 0.000 0.458 131 F N 1.465 121.391 119.950 -0.040 0.000 2.102 131 F HA -0.072 4.454 4.527 -0.001 0.000 0.298 131 F C 2.236 178.004 175.800 -0.052 0.000 1.105 131 F CA 1.788 59.763 58.000 -0.042 0.000 1.239 131 F CB -0.632 38.335 39.000 -0.055 0.000 0.991 131 F HN 0.020 nan 8.300 nan 0.000 0.474 132 G N 0.235 109.018 108.800 -0.029 0.000 2.440 132 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 132 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 132 G C 1.778 176.600 174.900 -0.130 0.000 1.154 132 G CA 0.868 45.892 45.100 -0.126 0.000 0.767 132 G HN 0.348 nan 8.290 nan 0.000 0.552 133 K N 0.329 120.684 120.400 -0.074 0.000 2.097 133 K HA -0.043 4.276 4.320 -0.001 0.000 0.206 133 K C 2.540 179.087 176.600 -0.087 0.000 1.049 133 K CA 1.110 57.359 56.287 -0.063 0.000 0.933 133 K CB -0.130 32.351 32.500 -0.031 0.000 0.717 133 K HN 0.212 nan 8.250 nan 0.000 0.442 134 K N 0.821 121.153 120.400 -0.113 0.000 2.057 134 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 134 K C 2.089 178.585 176.600 -0.175 0.000 1.049 134 K CA 1.198 57.410 56.287 -0.126 0.000 0.931 134 K CB -0.103 32.324 32.500 -0.122 0.000 0.714 134 K HN 0.092 nan 8.250 nan 0.000 0.440 135 I N 0.748 121.153 120.570 -0.275 0.000 2.226 135 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 135 I C 2.288 178.321 176.117 -0.141 0.000 1.100 135 I CA 1.009 62.158 61.300 -0.252 0.000 1.374 135 I CB -0.281 37.516 38.000 -0.338 0.000 1.057 135 I HN 0.135 nan 8.210 nan 0.000 0.413 136 A N 0.162 122.912 122.820 -0.117 0.000 2.172 136 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 136 A C 1.773 179.322 177.584 -0.057 0.000 1.154 136 A CA 1.576 53.570 52.037 -0.072 0.000 0.701 136 A CB -0.684 18.281 19.000 -0.059 0.000 0.789 136 A HN 0.421 nan 8.150 nan 0.000 0.465 137 N N -0.877 117.784 118.700 -0.064 0.000 2.280 137 N HA 0.278 5.017 4.740 -0.001 0.000 0.192 137 N C 0.224 175.707 175.510 -0.044 0.000 1.109 137 N CA -0.022 52.999 53.050 -0.048 0.000 0.855 137 N CB -0.011 38.450 38.487 -0.044 0.000 0.974 137 N HN 0.492 nan 8.380 nan 0.000 0.482 138 I N 0.000 120.538 120.570 -0.053 0.000 2.984 138 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 138 I CA 0.000 61.273 61.300 -0.044 0.000 1.566 138 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 138 I HN 0.000 nan 8.210 nan 0.000 0.494