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 1vl1_1_A DATA FIRST_RESID 3 DATA SEQUENCE KTVIYLLEDG YVDFVVEKIR TKMEKLLEEK DKIFVVLAGG RTPLPVYEKL DATA SEQUENCE AEQKFPWNRI HFFLSDERYV PLDSDQSNFR NINEVLFSRA KIPSGNVHYV DATA SEQUENCE DTSLPIEKAC EKYEREIRSA TDQFDLAILG MGPDGHVASI FDLETGNKDN DATA SEQUENCE LVTFTDPSGD PKVPRVTLTF RALNTSLYVL FLIRGKEKIN RLTEILKDTP DATA SEQUENCE LPAYFVRGKE KTVWFVGK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.627 176.600 0.045 0.000 0.988 3 K CA 0.000 56.300 56.287 0.022 0.000 0.838 3 K CB 0.000 32.513 32.500 0.021 0.000 1.064 4 T N 1.013 115.595 114.554 0.048 0.000 2.829 4 T HA 0.546 4.914 4.350 0.030 0.000 0.280 4 T C -1.060 173.675 174.700 0.058 0.000 0.999 4 T CA -0.639 61.518 62.100 0.095 0.000 0.983 4 T CB 1.579 70.513 68.868 0.111 0.000 0.968 4 T HN 0.355 nan 8.240 nan 0.000 0.446 5 V N 4.140 124.099 119.914 0.074 0.000 2.540 5 V HA 0.574 4.712 4.120 0.030 0.000 0.302 5 V C -0.544 175.539 176.094 -0.019 0.000 1.035 5 V CA -0.820 61.456 62.300 -0.041 0.000 0.873 5 V CB 1.701 33.471 31.823 -0.088 0.000 0.992 5 V HN 0.784 nan 8.190 nan 0.000 0.428 6 I N 4.528 125.026 120.570 -0.120 0.000 2.418 6 I HA 0.447 4.635 4.170 0.030 0.000 0.287 6 I C -1.234 174.782 176.117 -0.167 0.000 1.008 6 I CA -0.501 60.773 61.300 -0.043 0.000 1.104 6 I CB 1.602 39.563 38.000 -0.064 0.000 1.264 6 I HN 0.494 nan 8.210 nan 0.000 0.438 7 Y N 6.408 126.734 120.300 0.043 0.000 2.328 7 Y HA 0.508 5.076 4.550 0.030 0.000 0.337 7 Y C -0.180 175.774 175.900 0.089 0.000 1.008 7 Y CA -0.563 57.582 58.100 0.075 0.000 1.129 7 Y CB 1.179 39.751 38.460 0.187 0.000 1.185 7 Y HN 0.302 nan 8.280 nan 0.000 0.476 8 L N 6.090 127.406 121.223 0.156 0.000 2.280 8 L HA 0.513 4.871 4.340 0.030 0.000 0.287 8 L C -0.928 175.984 176.870 0.070 0.000 1.023 8 L CA -0.464 54.442 54.840 0.110 0.000 0.819 8 L CB 0.760 42.847 42.059 0.047 0.000 1.212 8 L HN 0.491 nan 8.230 nan 0.000 0.420 9 L N 3.304 124.587 121.223 0.100 0.000 2.346 9 L HA 0.432 4.790 4.340 0.030 0.000 0.276 9 L C 0.753 177.667 176.870 0.072 0.000 1.006 9 L CA -0.372 54.493 54.840 0.042 0.000 0.817 9 L CB 2.296 44.410 42.059 0.093 0.000 1.272 9 L HN 0.515 nan 8.230 nan 0.000 0.421 10 E N 0.687 120.906 120.200 0.032 0.000 2.434 10 E HA 0.174 4.542 4.350 0.030 0.000 0.207 10 E C -0.765 175.858 176.600 0.039 0.000 0.929 10 E CA 0.337 56.755 56.400 0.030 0.000 1.001 10 E CB 1.207 30.916 29.700 0.013 0.000 1.016 10 E HN 0.668 nan 8.360 nan 0.000 0.502 11 D N -1.886 118.541 120.400 0.046 0.000 2.706 11 D HA 0.371 5.029 4.640 0.030 0.000 0.225 11 D C -0.375 175.964 176.300 0.065 0.000 1.241 11 D CA 0.320 54.350 54.000 0.051 0.000 0.784 11 D CB 1.349 42.167 40.800 0.031 0.000 1.521 11 D HN 0.065 nan 8.370 nan 0.000 0.461 12 G N 1.461 110.311 108.800 0.083 0.000 2.273 12 G HA2 -0.381 3.597 3.960 0.030 0.000 0.280 12 G HA3 -0.381 3.597 3.960 0.030 0.000 0.280 12 G C 0.544 175.519 174.900 0.124 0.000 1.047 12 G CA 0.918 46.073 45.100 0.091 0.000 0.869 12 G HN 0.521 nan 8.290 nan 0.000 0.502 13 Y N 0.034 120.356 120.300 0.036 0.000 2.070 13 Y HA -0.104 4.464 4.550 0.030 0.000 0.280 13 Y C 2.710 178.644 175.900 0.057 0.000 1.148 13 Y CA 2.725 60.855 58.100 0.051 0.000 1.125 13 Y CB -0.364 38.120 38.460 0.039 0.000 0.975 13 Y HN 0.202 nan 8.280 nan 0.000 0.492 14 V N 0.762 120.759 119.914 0.140 0.000 2.287 14 V HA -0.325 3.813 4.120 0.030 0.000 0.248 14 V C 2.067 178.114 176.094 -0.078 0.000 1.053 14 V CA 2.257 64.564 62.300 0.012 0.000 1.027 14 V CB -0.752 31.122 31.823 0.085 0.000 0.646 14 V HN 0.436 nan 8.190 nan 0.000 0.447 15 D N -0.651 119.740 120.400 -0.016 0.000 2.123 15 D HA -0.196 4.462 4.640 0.030 0.000 0.196 15 D C 1.874 178.135 176.300 -0.066 0.000 0.992 15 D CA 1.407 55.391 54.000 -0.028 0.000 0.833 15 D CB -0.314 40.493 40.800 0.012 0.000 0.954 15 D HN 0.474 nan 8.370 nan 0.000 0.455 16 F N 1.213 121.036 119.950 -0.212 0.000 2.113 16 F HA -0.197 4.349 4.527 0.031 0.000 0.297 16 F C 2.245 177.784 175.800 -0.435 0.000 1.103 16 F CA 0.988 58.830 58.000 -0.263 0.000 1.248 16 F CB -0.233 38.630 39.000 -0.229 0.000 0.999 16 F HN -0.219 nan 8.300 nan 0.000 0.475 17 V N -0.338 119.306 119.914 -0.451 0.000 2.287 17 V HA -0.313 3.825 4.120 0.030 0.000 0.248 17 V C 2.382 178.147 176.094 -0.548 0.000 1.053 17 V CA 1.731 63.542 62.300 -0.814 0.000 1.027 17 V CB -0.924 30.401 31.823 -0.830 0.000 0.646 17 V HN 0.280 nan 8.190 nan 0.000 0.447 18 V N 0.112 119.834 119.914 -0.320 0.000 2.343 18 V HA -0.268 3.870 4.120 0.030 0.000 0.247 18 V C 2.595 178.580 176.094 -0.181 0.000 1.051 18 V CA 2.294 64.492 62.300 -0.170 0.000 1.036 18 V CB -0.610 31.165 31.823 -0.079 0.000 0.654 18 V HN 0.649 nan 8.190 nan 0.000 0.451 19 E N 0.571 120.617 120.200 -0.256 0.000 2.077 19 E HA -0.213 4.155 4.350 0.030 0.000 0.193 19 E C 2.196 178.619 176.600 -0.295 0.000 0.989 19 E CA 1.464 57.711 56.400 -0.255 0.000 0.800 19 E CB -0.221 29.303 29.700 -0.294 0.000 0.746 19 E HN 0.364 nan 8.360 nan 0.000 0.452 20 K N 0.166 120.289 120.400 -0.461 0.000 2.057 20 K HA -0.083 4.255 4.320 0.030 0.000 0.207 20 K C 2.345 178.831 176.600 -0.190 0.000 1.049 20 K CA 1.349 57.417 56.287 -0.365 0.000 0.931 20 K CB -0.402 31.817 32.500 -0.467 0.000 0.714 20 K HN 0.325 nan 8.250 nan 0.000 0.440 21 I N 0.573 121.028 120.570 -0.190 0.000 2.202 21 I HA -0.248 3.940 4.170 0.030 0.000 0.242 21 I C 2.806 178.927 176.117 0.008 0.000 1.091 21 I CA 0.901 62.161 61.300 -0.066 0.000 1.368 21 I CB -0.284 37.694 38.000 -0.038 0.000 1.058 21 I HN 0.183 nan 8.210 nan 0.000 0.410 22 R N 0.783 121.315 120.500 0.053 0.000 2.094 22 R HA -0.205 4.153 4.340 0.030 0.000 0.239 22 R C 2.263 178.620 176.300 0.095 0.000 1.137 22 R CA 2.426 58.643 56.100 0.194 0.000 0.943 22 R CB -0.468 29.879 30.300 0.079 0.000 0.850 22 R HN 0.244 nan 8.270 nan 0.000 0.433 23 T N 0.775 115.317 114.554 -0.019 0.000 2.720 23 T HA -0.160 4.208 4.350 0.030 0.000 0.268 23 T C 1.666 176.339 174.700 -0.046 0.000 1.037 23 T CA 1.830 63.904 62.100 -0.042 0.000 1.144 23 T CB -0.171 68.648 68.868 -0.082 0.000 0.864 23 T HN 0.207 nan 8.240 nan 0.000 0.444 24 K N 1.025 121.381 120.400 -0.073 0.000 2.025 24 K HA 0.116 4.454 4.320 0.030 0.000 0.207 24 K C 2.199 178.742 176.600 -0.095 0.000 1.049 24 K CA 1.356 57.565 56.287 -0.130 0.000 0.933 24 K CB -0.349 32.041 32.500 -0.184 0.000 0.714 24 K HN 0.308 nan 8.250 nan 0.000 0.438 25 M N 0.424 119.988 119.600 -0.059 0.000 2.117 25 M HA -0.138 4.360 4.480 0.030 0.000 0.262 25 M C 1.876 178.160 176.300 -0.027 0.000 1.065 25 M CA 1.442 56.687 55.300 -0.091 0.000 1.114 25 M CB -0.244 32.212 32.600 -0.241 0.000 1.361 25 M HN 0.109 nan 8.290 nan 0.000 0.408 26 E N 0.757 120.996 120.200 0.064 0.000 2.110 26 E HA -0.156 4.212 4.350 0.030 0.000 0.193 26 E C 1.902 178.505 176.600 0.004 0.000 0.988 26 E CA 1.204 57.639 56.400 0.058 0.000 0.804 26 E CB -0.228 29.507 29.700 0.058 0.000 0.745 26 E HN 0.532 nan 8.360 nan 0.000 0.458 27 K N 0.531 120.921 120.400 -0.016 0.000 2.063 27 K HA -0.097 4.241 4.320 0.030 0.000 0.208 27 K C 2.397 178.991 176.600 -0.010 0.000 1.048 27 K CA 0.890 57.165 56.287 -0.020 0.000 0.928 27 K CB -0.210 32.266 32.500 -0.041 0.000 0.713 27 K HN 0.065 nan 8.250 nan 0.000 0.442 28 L N 0.805 122.017 121.223 -0.018 0.000 2.046 28 L HA -0.199 4.159 4.340 0.030 0.000 0.208 28 L C 2.223 179.092 176.870 -0.002 0.000 1.077 28 L CA 1.145 55.987 54.840 0.005 0.000 0.747 28 L CB -0.372 41.688 42.059 0.002 0.000 0.896 28 L HN 0.172 nan 8.230 nan 0.000 0.432 29 L N -0.728 120.482 121.223 -0.021 0.000 2.362 29 L HA -0.150 4.208 4.340 0.030 0.000 0.219 29 L C 2.306 179.172 176.870 -0.008 0.000 1.134 29 L CA 0.771 55.598 54.840 -0.022 0.000 0.807 29 L CB -0.428 41.612 42.059 -0.032 0.000 0.927 29 L HN 0.292 nan 8.230 nan 0.000 0.447 30 E N 0.064 120.262 120.200 -0.002 0.000 2.208 30 E HA -0.182 4.186 4.350 0.030 0.000 0.193 30 E C 1.747 178.352 176.600 0.007 0.000 0.988 30 E CA 0.912 57.313 56.400 0.001 0.000 0.828 30 E CB 0.114 29.815 29.700 0.001 0.000 0.763 30 E HN 0.579 nan 8.360 nan 0.000 0.478 31 E N 0.173 120.382 120.200 0.014 0.000 2.216 31 E HA 0.075 4.443 4.350 0.030 0.000 0.192 31 E C 0.112 176.727 176.600 0.024 0.000 0.973 31 E CA 0.503 56.916 56.400 0.022 0.000 0.851 31 E CB 0.482 30.203 29.700 0.035 0.000 0.804 31 E HN -0.039 nan 8.360 nan 0.000 0.477 32 K N 0.316 120.729 120.400 0.021 0.000 2.464 32 K HA 0.090 4.428 4.320 0.030 0.000 0.253 32 K C -0.328 176.279 176.600 0.011 0.000 0.933 32 K CA -0.400 55.903 56.287 0.026 0.000 0.801 32 K CB 2.081 34.606 32.500 0.043 0.000 1.271 32 K HN -0.183 nan 8.250 nan 0.000 0.430 33 D N 1.892 122.302 120.400 0.018 0.000 2.117 33 D HA -0.082 4.576 4.640 0.030 0.000 0.198 33 D C -0.483 175.811 176.300 -0.010 0.000 0.982 33 D CA 1.664 55.670 54.000 0.010 0.000 0.828 33 D CB 0.522 41.337 40.800 0.025 0.000 0.967 33 D HN 0.303 nan 8.370 nan 0.000 0.464 34 K N -0.014 120.372 120.400 -0.023 0.000 2.316 34 K HA 0.489 4.827 4.320 0.030 0.000 0.251 34 K C -0.466 175.974 176.600 -0.268 0.000 0.934 34 K CA -0.905 55.297 56.287 -0.142 0.000 0.802 34 K CB 2.770 35.166 32.500 -0.173 0.000 1.171 34 K HN 0.128 nan 8.250 nan 0.000 0.426 35 I N -1.718 118.601 120.570 -0.419 0.000 2.846 35 I HA 0.630 4.818 4.170 0.030 0.000 0.307 35 I C -1.249 174.463 176.117 -0.676 0.000 1.053 35 I CA -1.034 60.046 61.300 -0.367 0.000 1.050 35 I CB 1.305 39.211 38.000 -0.156 0.000 1.239 35 I HN 0.337 nan 8.210 nan 0.000 0.439 36 F N 3.801 123.829 119.950 0.130 0.000 2.499 36 F HA 0.644 5.183 4.527 0.019 0.000 0.333 36 F C -0.502 175.466 175.800 0.280 0.000 1.138 36 F CA -0.852 57.331 58.000 0.304 0.000 0.945 36 F CB 2.119 41.310 39.000 0.317 0.000 1.181 36 F HN 0.143 nan 8.300 nan 0.000 0.435 37 V N 4.200 124.334 119.914 0.367 0.000 2.444 37 V HA 0.464 4.602 4.120 0.030 0.000 0.294 37 V C -0.391 175.903 176.094 0.332 0.000 1.022 37 V CA -0.919 61.517 62.300 0.228 0.000 0.850 37 V CB 1.805 33.657 31.823 0.048 0.000 0.992 37 V HN 0.484 nan 8.190 nan 0.000 0.426 38 V N 6.532 126.489 119.914 0.072 0.000 2.465 38 V HA 0.468 4.606 4.120 0.030 0.000 0.279 38 V C -0.121 176.039 176.094 0.110 0.000 1.045 38 V CA -0.297 61.989 62.300 -0.025 0.000 0.938 38 V CB 1.444 33.023 31.823 -0.406 0.000 0.986 38 V HN 0.636 nan 8.190 nan 0.000 0.467 39 L N 4.494 125.826 121.223 0.183 0.000 2.356 39 L HA 0.760 5.118 4.340 0.030 0.000 0.277 39 L C 0.309 177.302 176.870 0.206 0.000 0.996 39 L CA -0.572 54.372 54.840 0.173 0.000 0.822 39 L CB 1.814 43.876 42.059 0.006 0.000 1.256 39 L HN 0.703 nan 8.230 nan 0.000 0.413 40 A N 2.056 125.013 122.820 0.228 0.000 2.322 40 A HA 0.736 5.074 4.320 0.030 0.000 0.269 40 A C 0.518 178.246 177.584 0.241 0.000 1.094 40 A CA 0.236 52.390 52.037 0.195 0.000 0.807 40 A CB 0.823 19.900 19.000 0.130 0.000 1.047 40 A HN 0.800 nan 8.150 nan 0.000 0.487 41 G N -0.741 108.166 108.800 0.178 0.000 2.531 41 G HA2 0.659 4.637 3.960 0.030 0.000 0.253 41 G HA3 0.659 4.637 3.960 0.030 0.000 0.253 41 G C 0.563 175.509 174.900 0.075 0.000 1.439 41 G CA 0.051 45.232 45.100 0.135 0.000 1.056 41 G HN 2.320 nan 8.290 nan 0.000 0.555 42 G N -1.950 106.878 108.800 0.047 0.000 2.661 42 G HA2 -0.143 3.835 3.960 0.030 0.000 0.685 42 G HA3 -0.143 3.835 3.960 0.030 0.000 0.685 42 G C 0.621 175.512 174.900 -0.014 0.000 1.298 42 G CA 0.199 45.321 45.100 0.037 0.000 0.855 42 G HN 0.661 nan 8.290 nan 0.000 0.560 43 R N -0.629 119.870 120.500 -0.001 0.000 2.148 43 R HA 0.005 4.363 4.340 0.030 0.000 0.223 43 R C 2.684 178.956 176.300 -0.046 0.000 1.088 43 R CA 1.912 57.998 56.100 -0.023 0.000 0.985 43 R CB -0.286 30.011 30.300 -0.004 0.000 0.880 43 R HN 0.561 nan 8.270 nan 0.000 0.451 44 T N 0.742 115.272 114.554 -0.040 0.000 2.852 44 T HA 0.019 4.387 4.350 0.030 0.000 0.256 44 T C -1.089 173.553 174.700 -0.097 0.000 1.038 44 T CA 0.602 62.680 62.100 -0.037 0.000 1.141 44 T CB -0.738 68.136 68.868 0.010 0.000 0.869 44 T HN 0.135 nan 8.240 nan 0.000 0.439 45 P HA 0.050 nan 4.420 nan 0.000 0.217 45 P C 1.453 178.232 177.300 -0.869 0.000 1.150 45 P CA 0.766 63.541 63.100 -0.543 0.000 0.832 45 P CB -0.219 31.174 31.700 -0.512 0.000 0.787 46 L N -0.585 120.332 121.223 -0.509 0.000 2.012 46 L HA -0.130 4.228 4.340 0.030 0.000 0.210 46 L C -0.367 176.360 176.870 -0.237 0.000 1.073 46 L CA 2.117 56.742 54.840 -0.359 0.000 0.748 46 L CB -2.324 39.642 42.059 -0.155 0.000 0.891 46 L HN 0.067 nan 8.230 nan 0.000 0.431 47 P HA -0.113 nan 4.420 nan 0.000 0.218 47 P C 1.935 179.191 177.300 -0.072 0.000 1.149 47 P CA 1.023 64.073 63.100 -0.082 0.000 0.817 47 P CB 0.044 31.722 31.700 -0.037 0.000 0.785 48 V N -1.223 118.613 119.914 -0.130 0.000 2.295 48 V HA -0.263 3.875 4.120 0.030 0.000 0.246 48 V C 2.253 178.369 176.094 0.038 0.000 1.049 48 V CA 1.796 64.048 62.300 -0.080 0.000 1.024 48 V CB -1.521 30.229 31.823 -0.122 0.000 0.648 48 V HN 0.016 nan 8.190 nan 0.000 0.447 49 Y N 0.597 120.866 120.300 -0.052 0.000 2.224 49 Y HA -0.193 4.377 4.550 0.033 0.000 0.289 49 Y C 2.569 178.414 175.900 -0.092 0.000 1.146 49 Y CA 1.104 59.147 58.100 -0.095 0.000 1.182 49 Y CB -0.949 37.395 38.460 -0.194 0.000 0.983 49 Y HN 0.397 nan 8.280 nan 0.000 0.524 50 E N 0.401 120.637 120.200 0.060 0.000 2.118 50 E HA -0.198 4.170 4.350 0.030 0.000 0.195 50 E C 2.191 178.805 176.600 0.024 0.000 0.992 50 E CA 1.902 58.303 56.400 0.001 0.000 0.804 50 E CB 0.186 29.871 29.700 -0.025 0.000 0.741 50 E HN 0.228 nan 8.360 nan 0.000 0.458 51 K N -0.116 120.310 120.400 0.042 0.000 2.116 51 K HA 0.040 4.378 4.320 0.030 0.000 0.203 51 K C 2.150 178.816 176.600 0.110 0.000 1.052 51 K CA 0.688 57.006 56.287 0.052 0.000 0.952 51 K CB -0.468 32.049 32.500 0.029 0.000 0.729 51 K HN 0.259 nan 8.250 nan 0.000 0.446 52 L N 0.549 121.871 121.223 0.166 0.000 2.079 52 L HA -0.148 4.210 4.340 0.030 0.000 0.210 52 L C 2.645 179.773 176.870 0.430 0.000 1.081 52 L CA 1.458 56.487 54.840 0.315 0.000 0.752 52 L CB -0.623 41.640 42.059 0.340 0.000 0.896 52 L HN 0.297 nan 8.230 nan 0.000 0.433 53 A N -0.382 122.573 122.820 0.224 0.000 2.070 53 A HA -0.202 4.136 4.320 0.030 0.000 0.220 53 A C 2.015 179.732 177.584 0.222 0.000 1.159 53 A CA 1.503 53.610 52.037 0.117 0.000 0.656 53 A CB -0.358 18.586 19.000 -0.094 0.000 0.800 53 A HN 0.507 nan 8.150 nan 0.000 0.453 54 E N -0.248 120.068 120.200 0.192 0.000 2.478 54 E HA -0.003 4.365 4.350 0.030 0.000 0.194 54 E C 0.063 176.746 176.600 0.139 0.000 1.045 54 E CA -0.141 56.341 56.400 0.138 0.000 0.868 54 E CB 0.132 29.870 29.700 0.063 0.000 0.885 54 E HN 0.559 nan 8.360 nan 0.000 0.505 55 Q N 1.016 120.926 119.800 0.182 0.000 2.354 55 Q HA 0.142 4.500 4.340 0.030 0.000 0.244 55 Q C 0.010 175.910 176.000 -0.166 0.000 0.969 55 Q CA 0.012 55.745 55.803 -0.116 0.000 0.885 55 Q CB 0.652 29.148 28.738 -0.404 0.000 1.241 55 Q HN -0.148 nan 8.270 nan 0.000 0.461 56 K N 2.512 122.701 120.400 -0.351 0.000 2.150 56 K HA 0.288 4.626 4.320 0.030 0.000 0.261 56 K C -0.615 175.646 176.600 -0.564 0.000 1.127 56 K CA -0.031 56.082 56.287 -0.290 0.000 0.989 56 K CB -0.561 31.828 32.500 -0.184 0.000 1.475 56 K HN 0.308 nan 8.250 nan 0.000 0.391 57 F N 2.752 122.340 119.950 -0.604 0.000 2.440 57 F HA 0.331 4.876 4.527 0.030 0.000 0.328 57 F C -1.470 173.874 175.800 -0.760 0.000 1.070 57 F CA -2.598 54.909 58.000 -0.823 0.000 1.011 57 F CB 0.835 39.004 39.000 -1.386 0.000 1.226 57 F HN 0.228 nan 8.300 nan 0.000 0.491 58 P HA 0.057 nan 4.420 nan 0.000 0.256 58 P C 0.020 177.264 177.300 -0.093 0.000 1.689 58 P CA -0.083 62.937 63.100 -0.133 0.000 1.124 58 P CB -0.215 31.447 31.700 -0.064 0.000 1.766 59 W N 2.305 123.658 121.300 0.088 0.000 2.392 59 W HA -0.185 4.490 4.660 0.024 0.000 0.279 59 W C 2.156 178.655 176.519 -0.033 0.000 1.225 59 W CA 0.723 58.103 57.345 0.058 0.000 1.233 59 W CB -0.781 28.735 29.460 0.093 0.000 1.122 59 W HN 0.306 nan 8.180 nan 0.000 0.561 60 N N 1.457 120.261 118.700 0.174 0.000 2.430 60 N HA -0.174 4.584 4.740 0.030 0.000 0.186 60 N C 1.188 176.683 175.510 -0.025 0.000 1.032 60 N CA 1.194 54.271 53.050 0.045 0.000 0.893 60 N CB -0.730 37.786 38.487 0.049 0.000 0.957 60 N HN 0.304 nan 8.380 nan 0.000 0.442 61 R N -0.253 120.232 120.500 -0.025 0.000 2.334 61 R HA 0.382 4.740 4.340 0.030 0.000 0.216 61 R C 0.025 176.255 176.300 -0.117 0.000 0.905 61 R CA -0.025 56.048 56.100 -0.045 0.000 1.064 61 R CB 0.487 30.759 30.300 -0.047 0.000 1.046 61 R HN 0.232 nan 8.270 nan 0.000 0.508 62 I N 1.114 121.575 120.570 -0.180 0.000 2.362 62 I HA 0.220 4.408 4.170 0.030 0.000 0.289 62 I C -0.100 175.713 176.117 -0.506 0.000 0.994 62 I CA -0.627 60.471 61.300 -0.336 0.000 1.158 62 I CB 1.393 39.192 38.000 -0.336 0.000 1.315 62 I HN 0.019 nan 8.210 nan 0.000 0.451 63 H N 6.180 124.932 119.070 -0.530 0.000 2.459 63 H HA 0.452 5.020 4.556 0.020 0.000 0.332 63 H C -1.182 173.926 175.328 -0.366 0.000 1.094 63 H CA -0.421 55.440 56.048 -0.311 0.000 1.224 63 H CB 1.849 31.575 29.762 -0.060 0.000 1.449 63 H HN 0.321 nan 8.280 nan 0.000 0.484 64 F N 2.317 122.235 119.950 -0.053 0.000 2.508 64 F HA 0.387 4.932 4.527 0.031 0.000 0.325 64 F C -0.533 175.136 175.800 -0.219 0.000 1.090 64 F CA -0.697 57.312 58.000 0.016 0.000 0.945 64 F CB 1.270 40.329 39.000 0.098 0.000 1.156 64 F HN 0.339 nan 8.300 nan 0.000 0.463 65 F N 2.768 123.005 119.950 0.477 0.000 2.547 65 F HA 0.508 5.051 4.527 0.027 0.000 0.316 65 F C -0.774 175.258 175.800 0.387 0.000 1.121 65 F CA -1.050 57.215 58.000 0.443 0.000 0.911 65 F CB 1.232 40.393 39.000 0.267 0.000 1.179 65 F HN 0.039 nan 8.300 nan 0.000 0.443 66 L N 1.979 123.566 121.223 0.607 0.000 2.456 66 L HA 0.168 4.526 4.340 0.030 0.000 0.272 66 L C 1.492 178.597 176.870 0.393 0.000 1.189 66 L CA 0.504 55.604 54.840 0.432 0.000 0.846 66 L CB 1.078 43.349 42.059 0.353 0.000 1.111 66 L HN 0.824 nan 8.230 nan 0.000 0.475 67 S N 0.015 115.870 115.700 0.258 0.000 2.436 67 S HA 0.042 4.530 4.470 0.030 0.000 0.228 67 S C 0.238 174.979 174.600 0.234 0.000 1.014 67 S CA 0.535 58.853 58.200 0.198 0.000 0.950 67 S CB -0.382 62.896 63.200 0.129 0.000 0.784 67 S HN 0.801 nan 8.310 nan 0.000 0.504 68 D N -0.975 119.562 120.400 0.229 0.000 2.710 68 D HA 0.484 5.142 4.640 0.030 0.000 0.276 68 D C -1.541 174.869 176.300 0.183 0.000 1.267 68 D CA -0.523 53.602 54.000 0.208 0.000 0.772 68 D CB 1.432 42.351 40.800 0.199 0.000 1.299 68 D HN 0.077 nan 8.370 nan 0.000 0.421 69 E N -0.193 120.110 120.200 0.171 0.000 2.343 69 E HA 0.480 4.848 4.350 0.030 0.000 0.278 69 E C -1.570 175.137 176.600 0.179 0.000 0.910 69 E CA -0.535 55.962 56.400 0.161 0.000 0.757 69 E CB 1.818 31.594 29.700 0.127 0.000 1.218 69 E HN 0.322 nan 8.360 nan 0.000 0.435 70 R N 1.892 122.490 120.500 0.163 0.000 2.438 70 R HA 0.193 4.551 4.340 0.030 0.000 0.287 70 R C -0.629 175.769 176.300 0.164 0.000 1.077 70 R CA -0.234 55.962 56.100 0.159 0.000 1.034 70 R CB 0.158 30.530 30.300 0.120 0.000 0.993 70 R HN 0.467 nan 8.270 nan 0.000 0.459 71 Y N 4.702 125.035 120.300 0.054 0.000 2.636 71 Y HA 0.304 4.871 4.550 0.029 0.000 0.334 71 Y C -0.440 175.472 175.900 0.020 0.000 1.286 71 Y CA -0.422 57.696 58.100 0.030 0.000 1.688 71 Y CB -0.141 38.328 38.460 0.015 0.000 1.662 71 Y HN 0.333 nan 8.280 nan 0.000 0.465 72 V N 1.560 121.370 119.914 -0.173 0.000 3.159 72 V HA 0.740 4.878 4.120 0.030 0.000 0.308 72 V C -2.923 173.066 176.094 -0.174 0.000 1.190 72 V CA -3.190 59.008 62.300 -0.171 0.000 1.037 72 V CB 1.810 33.605 31.823 -0.047 0.000 1.060 72 V HN 0.208 nan 8.190 nan 0.000 0.437 73 P HA 0.267 nan 4.420 nan 0.000 0.267 73 P C 0.866 178.137 177.300 -0.048 0.000 1.200 73 P CA 0.112 63.151 63.100 -0.102 0.000 0.772 73 P CB 0.393 32.048 31.700 -0.076 0.000 0.855 74 L N 1.606 122.806 121.223 -0.038 0.000 2.456 74 L HA -0.107 4.251 4.340 0.030 0.000 0.224 74 L C 1.295 178.213 176.870 0.080 0.000 1.148 74 L CA 1.188 56.038 54.840 0.015 0.000 0.825 74 L CB -0.626 41.369 42.059 -0.107 0.000 0.937 74 L HN 0.457 nan 8.230 nan 0.000 0.450 75 D N -2.019 118.399 120.400 0.029 0.000 2.368 75 D HA -0.018 4.640 4.640 0.030 0.000 0.218 75 D C 0.818 177.123 176.300 0.008 0.000 1.112 75 D CA -0.080 53.937 54.000 0.027 0.000 0.834 75 D CB 0.094 40.902 40.800 0.014 0.000 0.953 75 D HN -0.028 nan 8.370 nan 0.000 0.505 76 S N 0.774 116.478 115.700 0.006 0.000 2.565 76 S HA 0.088 4.576 4.470 0.030 0.000 0.276 76 S C 1.025 175.627 174.600 0.003 0.000 1.326 76 S CA -0.310 57.890 58.200 -0.001 0.000 1.045 76 S CB 0.985 64.182 63.200 -0.005 0.000 0.918 76 S HN 0.198 nan 8.310 nan 0.000 0.505 77 D N 3.092 123.491 120.400 -0.002 0.000 2.350 77 D HA -0.133 4.525 4.640 0.030 0.000 0.216 77 D C 1.132 177.436 176.300 0.006 0.000 0.968 77 D CA 1.031 55.028 54.000 -0.005 0.000 0.894 77 D CB -0.253 40.542 40.800 -0.008 0.000 0.909 77 D HN 0.724 nan 8.370 nan 0.000 0.520 78 Q N -0.316 119.494 119.800 0.016 0.000 2.360 78 Q HA 0.104 4.462 4.340 0.030 0.000 0.202 78 Q C 0.229 176.257 176.000 0.047 0.000 0.915 78 Q CA -0.067 55.755 55.803 0.032 0.000 0.943 78 Q CB 0.407 29.163 28.738 0.031 0.000 1.064 78 Q HN 0.092 nan 8.270 nan 0.000 0.511 79 S N 0.618 116.344 115.700 0.042 0.000 2.513 79 S HA 0.130 4.618 4.470 0.030 0.000 0.276 79 S C 0.837 175.478 174.600 0.068 0.000 1.254 79 S CA -0.640 57.602 58.200 0.070 0.000 1.053 79 S CB 0.632 63.882 63.200 0.084 0.000 0.958 79 S HN 0.199 nan 8.310 nan 0.000 0.491 80 N N 3.538 122.299 118.700 0.102 0.000 2.120 80 N HA -0.106 4.652 4.740 0.030 0.000 0.188 80 N C 1.284 176.832 175.510 0.064 0.000 1.024 80 N CA 1.113 54.218 53.050 0.093 0.000 0.852 80 N CB -0.630 37.941 38.487 0.141 0.000 1.003 80 N HN 0.768 nan 8.380 nan 0.000 0.424 81 F N 2.430 122.385 119.950 0.008 0.000 2.065 81 F HA -0.196 4.348 4.527 0.029 0.000 0.298 81 F C 2.606 178.362 175.800 -0.073 0.000 1.112 81 F CA 1.649 59.630 58.000 -0.032 0.000 1.212 81 F CB -0.310 38.581 39.000 -0.181 0.000 0.975 81 F HN -0.077 nan 8.300 nan 0.000 0.476 82 R N 0.495 120.903 120.500 -0.153 0.000 2.083 82 R HA -0.202 4.156 4.340 0.030 0.000 0.237 82 R C 2.171 178.295 176.300 -0.293 0.000 1.137 82 R CA 2.073 58.035 56.100 -0.230 0.000 0.951 82 R CB -0.547 29.726 30.300 -0.045 0.000 0.851 82 R HN 0.368 nan 8.270 nan 0.000 0.434 83 N N 0.295 118.877 118.700 -0.197 0.000 2.142 83 N HA -0.115 4.643 4.740 0.030 0.000 0.186 83 N C 1.913 177.269 175.510 -0.257 0.000 1.023 83 N CA 1.586 54.533 53.050 -0.172 0.000 0.852 83 N CB -0.047 38.389 38.487 -0.085 0.000 0.998 83 N HN 0.312 nan 8.380 nan 0.000 0.424 84 I N 1.086 121.448 120.570 -0.347 0.000 2.439 84 I HA -0.183 4.005 4.170 0.030 0.000 0.251 84 I C 2.069 177.634 176.117 -0.921 0.000 1.139 84 I CA 0.598 61.547 61.300 -0.586 0.000 1.438 84 I CB -0.253 37.336 38.000 -0.685 0.000 1.085 84 I HN 0.053 nan 8.210 nan 0.000 0.427 85 N N 1.317 119.520 118.700 -0.828 0.000 2.120 85 N HA -0.222 4.536 4.740 0.030 0.000 0.188 85 N C 1.745 177.011 175.510 -0.407 0.000 1.024 85 N CA 1.582 54.257 53.050 -0.627 0.000 0.852 85 N CB 0.007 38.007 38.487 -0.811 0.000 1.003 85 N HN 0.307 nan 8.380 nan 0.000 0.424 86 E N -0.777 119.216 120.200 -0.345 0.000 2.077 86 E HA -0.141 4.227 4.350 0.030 0.000 0.193 86 E C 1.842 178.316 176.600 -0.210 0.000 0.989 86 E CA 1.627 57.892 56.400 -0.225 0.000 0.800 86 E CB 0.045 29.641 29.700 -0.174 0.000 0.746 86 E HN 0.462 nan 8.360 nan 0.000 0.452 87 V N -1.558 118.210 119.914 -0.243 0.000 3.174 87 V HA 0.044 4.182 4.120 0.030 0.000 0.254 87 V C 1.599 177.550 176.094 -0.239 0.000 1.120 87 V CA 0.667 62.854 62.300 -0.189 0.000 1.114 87 V CB 0.310 32.059 31.823 -0.123 0.000 0.756 87 V HN 0.134 nan 8.190 nan 0.000 0.467 88 L N -2.086 118.897 121.223 -0.400 0.000 2.769 88 L HA 0.508 4.866 4.340 0.030 0.000 0.175 88 L C 1.913 178.524 176.870 -0.431 0.000 1.099 88 L CA 1.004 55.553 54.840 -0.485 0.000 0.876 88 L CB -0.350 41.273 42.059 -0.726 0.000 1.498 88 L HN 0.079 nan 8.230 nan 0.000 0.499 89 F N 0.718 120.418 119.950 -0.416 0.000 2.269 89 F HA -0.022 4.527 4.527 0.036 0.000 0.301 89 F C 2.673 178.298 175.800 -0.291 0.000 1.082 89 F CA 1.138 58.913 58.000 -0.374 0.000 1.360 89 F CB -1.447 37.360 39.000 -0.321 0.000 1.041 89 F HN 0.377 nan 8.300 nan 0.000 0.512 90 S N -0.861 114.775 115.700 -0.106 0.000 2.535 90 S HA 0.135 4.623 4.470 0.030 0.000 0.214 90 S C 1.764 176.287 174.600 -0.128 0.000 0.980 90 S CA -0.200 57.939 58.200 -0.102 0.000 0.907 90 S CB 0.039 63.176 63.200 -0.105 0.000 0.790 90 S HN 0.331 nan 8.310 nan 0.000 0.510 91 R N 0.713 121.106 120.500 -0.178 0.000 2.142 91 R HA 0.466 4.824 4.340 0.030 0.000 0.204 91 R C 0.839 177.016 176.300 -0.206 0.000 1.059 91 R CA 0.642 56.644 56.100 -0.164 0.000 1.055 91 R CB 0.009 30.220 30.300 -0.150 0.000 0.976 91 R HN 0.403 nan 8.270 nan 0.000 0.483 92 A N 1.559 124.160 122.820 -0.364 0.000 2.340 92 A HA 0.237 4.575 4.320 0.030 0.000 0.268 92 A C -0.437 176.855 177.584 -0.487 0.000 1.100 92 A CA -0.265 51.417 52.037 -0.591 0.000 0.803 92 A CB 0.440 18.604 19.000 -1.393 0.000 1.043 92 A HN 0.117 nan 8.150 nan 0.000 0.488 93 K N 2.105 122.293 120.400 -0.354 0.000 2.307 93 K HA 0.254 4.592 4.320 0.030 0.000 0.240 93 K C -0.975 175.564 176.600 -0.102 0.000 1.214 93 K CA 0.349 56.553 56.287 -0.139 0.000 1.149 93 K CB -0.362 32.140 32.500 0.003 0.000 1.668 93 K HN 0.571 nan 8.250 nan 0.000 0.314 94 I N 2.924 123.379 120.570 -0.191 0.000 2.371 94 I HA 0.142 4.330 4.170 0.030 0.000 0.290 94 I C -1.949 174.139 176.117 -0.047 0.000 1.028 94 I CA -2.444 58.823 61.300 -0.055 0.000 1.345 94 I CB 0.702 38.656 38.000 -0.077 0.000 1.407 94 I HN 0.126 nan 8.210 nan 0.000 0.501 95 P HA -0.053 nan 4.420 nan 0.000 0.264 95 P C 0.803 178.047 177.300 -0.094 0.000 1.183 95 P CA 0.289 63.361 63.100 -0.048 0.000 0.763 95 P CB 0.729 32.402 31.700 -0.046 0.000 0.807 96 S N 3.068 118.723 115.700 -0.075 0.000 2.374 96 S HA -0.165 4.323 4.470 0.030 0.000 0.227 96 S C 2.163 176.674 174.600 -0.149 0.000 1.037 96 S CA 2.012 60.157 58.200 -0.092 0.000 1.024 96 S CB -1.158 62.014 63.200 -0.047 0.000 0.861 96 S HN 0.671 nan 8.310 nan 0.000 0.456 97 G N 0.585 109.315 108.800 -0.117 0.000 2.498 97 G HA2 -0.159 3.819 3.960 0.030 0.000 0.219 97 G HA3 -0.159 3.819 3.960 0.030 0.000 0.219 97 G C 1.201 175.981 174.900 -0.201 0.000 1.119 97 G CA 0.759 45.789 45.100 -0.116 0.000 0.766 97 G HN 0.581 nan 8.290 nan 0.000 0.552 98 N N -0.681 117.858 118.700 -0.268 0.000 2.336 98 N HA 0.129 4.887 4.740 0.030 0.000 0.189 98 N C -0.186 175.073 175.510 -0.417 0.000 1.113 98 N CA 0.060 52.887 53.050 -0.370 0.000 0.858 98 N CB 0.866 39.067 38.487 -0.477 0.000 0.970 98 N HN 0.107 nan 8.380 nan 0.000 0.471 99 V N 1.647 121.229 119.914 -0.553 0.000 2.417 99 V HA 0.269 4.407 4.120 0.030 0.000 0.291 99 V C -0.612 175.131 176.094 -0.586 0.000 1.024 99 V CA -0.769 61.206 62.300 -0.541 0.000 0.861 99 V CB 1.413 32.850 31.823 -0.644 0.000 0.985 99 V HN 0.243 nan 8.190 nan 0.000 0.436 100 H N 5.430 124.421 119.070 -0.130 0.000 2.609 100 H HA 0.578 5.148 4.556 0.023 0.000 0.344 100 H C -1.125 174.378 175.328 0.293 0.000 1.040 100 H CA -0.275 55.786 56.048 0.022 0.000 1.216 100 H CB 2.187 31.920 29.762 -0.048 0.000 1.529 100 H HN 0.768 nan 8.280 nan 0.000 0.519 101 Y N -0.889 119.543 120.300 0.220 0.000 2.689 101 Y HA 0.545 5.114 4.550 0.031 0.000 0.333 101 Y C -1.291 174.417 175.900 -0.319 0.000 1.190 101 Y CA -1.297 56.794 58.100 -0.014 0.000 1.063 101 Y CB 0.345 38.835 38.460 0.049 0.000 1.294 101 Y HN 0.177 nan 8.280 nan 0.000 0.466 102 V N 1.991 121.765 119.914 -0.233 0.000 2.461 102 V HA 0.148 4.286 4.120 0.030 0.000 0.275 102 V C -0.507 175.594 176.094 0.012 0.000 1.047 102 V CA -0.271 61.861 62.300 -0.279 0.000 0.955 102 V CB 0.962 32.660 31.823 -0.207 0.000 0.988 102 V HN 0.757 nan 8.190 nan 0.000 0.471 103 D N 3.772 124.150 120.400 -0.037 0.000 2.483 103 D HA 0.066 4.724 4.640 0.030 0.000 0.220 103 D C 1.450 177.782 176.300 0.052 0.000 1.173 103 D CA -0.043 53.965 54.000 0.013 0.000 0.964 103 D CB 0.941 41.715 40.800 -0.042 0.000 1.046 103 D HN 0.717 nan 8.370 nan 0.000 0.517 104 T N -0.744 113.835 114.554 0.043 0.000 3.163 104 T HA -0.126 4.242 4.350 0.030 0.000 0.260 104 T C 1.691 176.328 174.700 -0.104 0.000 1.156 104 T CA 0.756 62.852 62.100 -0.006 0.000 1.072 104 T CB -0.246 68.528 68.868 -0.156 0.000 0.937 104 T HN 0.204 nan 8.240 nan 0.000 0.528 105 S N 0.678 116.356 115.700 -0.038 0.000 2.461 105 S HA 0.200 4.688 4.470 0.030 0.000 0.228 105 S C 0.757 175.369 174.600 0.019 0.000 1.005 105 S CA -0.364 57.814 58.200 -0.036 0.000 0.942 105 S CB -0.644 62.542 63.200 -0.024 0.000 0.776 105 S HN 0.569 nan 8.310 nan 0.000 0.514 106 L N 1.804 123.065 121.223 0.063 0.000 2.439 106 L HA 0.440 4.798 4.340 0.030 0.000 0.261 106 L C -2.362 174.593 176.870 0.142 0.000 1.153 106 L CA -2.665 52.221 54.840 0.076 0.000 0.808 106 L CB 0.094 42.185 42.059 0.054 0.000 1.126 106 L HN -0.001 nan 8.230 nan 0.000 0.460 107 P HA -0.007 nan 4.420 nan 0.000 0.266 107 P C 0.834 178.051 177.300 -0.139 0.000 1.195 107 P CA 0.175 63.277 63.100 0.004 0.000 0.768 107 P CB 0.694 32.368 31.700 -0.043 0.000 0.838 108 I N 1.886 122.181 120.570 -0.458 0.000 2.264 108 I HA -0.289 3.899 4.170 0.030 0.000 0.248 108 I C 2.057 177.836 176.117 -0.563 0.000 1.111 108 I CA 1.701 62.554 61.300 -0.745 0.000 1.382 108 I CB -0.039 37.172 38.000 -1.315 0.000 1.060 108 I HN 0.500 nan 8.210 nan 0.000 0.418 109 E N 0.615 120.473 120.200 -0.570 0.000 2.110 109 E HA -0.254 4.114 4.350 0.030 0.000 0.193 109 E C 2.008 178.572 176.600 -0.061 0.000 0.988 109 E CA 1.050 57.299 56.400 -0.253 0.000 0.804 109 E CB 0.116 29.754 29.700 -0.103 0.000 0.745 109 E HN 0.322 nan 8.360 nan 0.000 0.458 110 K N 0.308 120.668 120.400 -0.067 0.000 2.103 110 K HA -0.042 4.296 4.320 0.030 0.000 0.204 110 K C 2.107 178.723 176.600 0.027 0.000 1.052 110 K CA 0.996 57.281 56.287 -0.004 0.000 0.945 110 K CB -0.441 32.057 32.500 -0.004 0.000 0.722 110 K HN 0.208 nan 8.250 nan 0.000 0.443 111 A N 1.246 124.078 122.820 0.020 0.000 1.908 111 A HA -0.230 4.108 4.320 0.030 0.000 0.218 111 A C 2.638 180.289 177.584 0.112 0.000 1.181 111 A CA 1.840 53.917 52.037 0.067 0.000 0.627 111 A CB -1.196 17.865 19.000 0.101 0.000 0.818 111 A HN 0.444 nan 8.150 nan 0.000 0.445 112 C N -0.284 119.080 119.300 0.107 0.000 2.413 112 C HA -0.142 4.336 4.460 0.030 0.000 0.277 112 C C 2.645 177.745 174.990 0.183 0.000 1.228 112 C CA 1.675 60.805 59.018 0.187 0.000 1.731 112 C CB -1.320 26.547 27.740 0.212 0.000 2.042 112 C HN 0.713 nan 8.230 nan 0.000 0.468 113 E N 0.051 120.325 120.200 0.124 0.000 2.107 113 E HA -0.210 4.158 4.350 0.030 0.000 0.191 113 E C 2.222 178.878 176.600 0.092 0.000 0.982 113 E CA 1.091 57.547 56.400 0.093 0.000 0.809 113 E CB -0.242 29.498 29.700 0.065 0.000 0.756 113 E HN 0.652 nan 8.360 nan 0.000 0.459 114 K N 0.332 120.794 120.400 0.102 0.000 2.026 114 K HA -0.224 4.114 4.320 0.030 0.000 0.208 114 K C 2.149 178.849 176.600 0.168 0.000 1.048 114 K CA 1.275 57.623 56.287 0.102 0.000 0.929 114 K CB -0.183 32.364 32.500 0.078 0.000 0.713 114 K HN 0.085 nan 8.250 nan 0.000 0.439 115 Y N 1.899 122.231 120.300 0.054 0.000 2.200 115 Y HA -0.139 4.428 4.550 0.029 0.000 0.290 115 Y C 2.148 178.103 175.900 0.091 0.000 1.137 115 Y CA 1.814 59.965 58.100 0.086 0.000 1.163 115 Y CB -0.365 38.164 38.460 0.116 0.000 0.988 115 Y HN 0.273 nan 8.280 nan 0.000 0.518 116 E N -0.119 120.129 120.200 0.080 0.000 2.058 116 E HA -0.243 4.125 4.350 0.030 0.000 0.194 116 E C 2.360 178.923 176.600 -0.062 0.000 0.997 116 E CA 1.644 58.022 56.400 -0.036 0.000 0.801 116 E CB -0.130 29.580 29.700 0.018 0.000 0.746 116 E HN 0.398 nan 8.360 nan 0.000 0.450 117 R N 0.227 120.721 120.500 -0.009 0.000 2.091 117 R HA -0.160 4.197 4.340 0.030 0.000 0.238 117 R C 2.419 178.702 176.300 -0.028 0.000 1.136 117 R CA 1.732 57.822 56.100 -0.018 0.000 0.959 117 R CB -0.225 30.080 30.300 0.009 0.000 0.856 117 R HN 0.340 nan 8.270 nan 0.000 0.437 118 E N 0.454 120.656 120.200 0.003 0.000 2.072 118 E HA -0.160 4.208 4.350 0.030 0.000 0.191 118 E C 2.085 178.654 176.600 -0.052 0.000 0.985 118 E CA 1.040 57.459 56.400 0.031 0.000 0.801 118 E CB -0.085 29.707 29.700 0.153 0.000 0.750 118 E HN 0.319 nan 8.360 nan 0.000 0.452 119 I N 0.865 121.347 120.570 -0.147 0.000 2.163 119 I HA -0.311 3.877 4.170 0.030 0.000 0.243 119 I C 2.538 178.475 176.117 -0.301 0.000 1.085 119 I CA 1.258 62.410 61.300 -0.247 0.000 1.347 119 I CB -0.277 37.511 38.000 -0.355 0.000 1.044 119 I HN 0.033 nan 8.210 nan 0.000 0.408 120 R N 0.025 120.383 120.500 -0.236 0.000 2.091 120 R HA -0.176 4.182 4.340 0.030 0.000 0.238 120 R C 2.546 178.725 176.300 -0.201 0.000 1.136 120 R CA 1.722 57.685 56.100 -0.228 0.000 0.959 120 R CB -0.504 29.703 30.300 -0.155 0.000 0.856 120 R HN 0.269 nan 8.270 nan 0.000 0.437 121 S N 0.072 115.690 115.700 -0.137 0.000 2.399 121 S HA -0.098 4.389 4.470 0.030 0.000 0.231 121 S C 1.932 176.458 174.600 -0.123 0.000 1.022 121 S CA 1.150 59.291 58.200 -0.098 0.000 0.983 121 S CB -0.027 63.153 63.200 -0.034 0.000 0.803 121 S HN 0.455 nan 8.310 nan 0.000 0.480 122 A N -0.664 122.061 122.820 -0.159 0.000 1.874 122 A HA 0.275 4.613 4.320 0.030 0.000 0.214 122 A C 1.320 178.598 177.584 -0.510 0.000 1.189 122 A CA 1.437 53.369 52.037 -0.175 0.000 0.615 122 A CB -0.359 18.640 19.000 -0.001 0.000 0.830 122 A HN 0.532 nan 8.150 nan 0.000 0.443 123 T N -1.897 112.268 114.554 -0.650 0.000 2.830 123 T HA 0.381 4.749 4.350 0.030 0.000 0.322 123 T C -1.324 172.980 174.700 -0.661 0.000 1.501 123 T CA 0.160 61.742 62.100 -0.863 0.000 1.036 123 T CB 1.371 69.295 68.868 -1.573 0.000 1.379 123 T HN 0.237 nan 8.240 nan 0.000 0.493 124 D N 1.557 121.637 120.400 -0.533 0.000 2.349 124 D HA 0.189 4.847 4.640 0.030 0.000 0.214 124 D C 0.431 176.442 176.300 -0.481 0.000 1.063 124 D CA 0.185 53.921 54.000 -0.440 0.000 0.847 124 D CB 0.336 40.964 40.800 -0.287 0.000 0.933 124 D HN 0.540 nan 8.370 nan 0.000 0.513 125 Q N -0.153 119.295 119.800 -0.586 0.000 2.313 125 Q HA 0.311 4.669 4.340 0.030 0.000 0.255 125 Q C -1.628 174.101 176.000 -0.452 0.000 0.944 125 Q CA -0.680 54.851 55.803 -0.452 0.000 0.881 125 Q CB 1.046 29.643 28.738 -0.234 0.000 1.375 125 Q HN -0.117 nan 8.270 nan 0.000 0.422 126 F N 2.149 122.006 119.950 -0.154 0.000 2.418 126 F HA 0.184 4.728 4.527 0.028 0.000 0.341 126 F C 1.291 177.117 175.800 0.044 0.000 1.120 126 F CA -0.156 57.816 58.000 -0.046 0.000 1.232 126 F CB 0.718 39.681 39.000 -0.062 0.000 1.175 126 F HN 0.603 nan 8.300 nan 0.000 0.569 127 D N 0.804 121.408 120.400 0.341 0.000 2.183 127 D HA 0.040 4.698 4.640 0.030 0.000 0.205 127 D C 0.002 176.474 176.300 0.285 0.000 0.962 127 D CA 1.218 55.378 54.000 0.268 0.000 0.849 127 D CB 0.432 41.375 40.800 0.238 0.000 0.978 127 D HN 0.182 nan 8.370 nan 0.000 0.488 128 L N -0.190 121.179 121.223 0.243 0.000 2.482 128 L HA 0.552 4.910 4.340 0.030 0.000 0.263 128 L C -1.917 175.019 176.870 0.110 0.000 0.957 128 L CA -0.815 54.140 54.840 0.191 0.000 0.836 128 L CB 2.072 44.219 42.059 0.146 0.000 1.324 128 L HN -0.149 nan 8.230 nan 0.000 0.406 129 A N 5.784 128.635 122.820 0.053 0.000 2.330 129 A HA 0.815 5.153 4.320 0.030 0.000 0.313 129 A C -1.006 176.555 177.584 -0.037 0.000 1.124 129 A CA -0.346 51.671 52.037 -0.034 0.000 0.774 129 A CB 0.682 19.619 19.000 -0.105 0.000 1.198 129 A HN 0.619 nan 8.150 nan 0.000 0.465 130 I N 3.884 124.466 120.570 0.020 0.000 2.330 130 I HA 0.340 4.528 4.170 0.030 0.000 0.286 130 I C -0.770 175.365 176.117 0.029 0.000 1.025 130 I CA -0.010 61.327 61.300 0.061 0.000 1.197 130 I CB 0.737 38.866 38.000 0.216 0.000 1.358 130 I HN 0.478 nan 8.210 nan 0.000 0.467 131 L N 5.014 126.162 121.223 -0.124 0.000 2.354 131 L HA 0.751 5.109 4.340 0.030 0.000 0.269 131 L C 0.612 177.462 176.870 -0.033 0.000 1.005 131 L CA -0.699 54.055 54.840 -0.144 0.000 0.819 131 L CB 2.049 43.846 42.059 -0.437 0.000 1.311 131 L HN 0.561 nan 8.230 nan 0.000 0.423 132 G N 1.201 110.031 108.800 0.051 0.000 2.531 132 G HA2 0.700 4.678 3.960 0.030 0.000 0.313 132 G HA3 0.700 4.678 3.960 0.030 0.000 0.313 132 G C -1.088 173.896 174.900 0.141 0.000 1.238 132 G CA -0.512 44.650 45.100 0.104 0.000 0.994 132 G HN 0.528 nan 8.290 nan 0.000 0.493 133 M N 0.325 119.981 119.600 0.094 0.000 2.378 133 M HA 0.528 5.026 4.480 0.030 0.000 0.289 133 M C 0.203 176.438 176.300 -0.107 0.000 1.136 133 M CA -0.607 54.687 55.300 -0.009 0.000 0.917 133 M CB 1.792 34.470 32.600 0.131 0.000 1.669 133 M HN 0.754 nan 8.290 nan 0.000 0.461 134 G N 3.178 111.757 108.800 -0.368 0.000 2.634 134 G HA2 0.404 4.382 3.960 0.030 0.000 0.255 134 G HA3 0.404 4.382 3.960 0.030 0.000 0.255 134 G C -2.141 172.791 174.900 0.054 0.000 1.205 134 G CA -1.057 43.966 45.100 -0.127 0.000 0.884 134 G HN 0.607 nan 8.290 nan 0.000 0.549 135 P HA -0.020 nan 4.420 nan 0.000 0.234 135 P C 0.454 177.827 177.300 0.121 0.000 1.167 135 P CA 0.949 64.111 63.100 0.103 0.000 0.763 135 P CB 0.250 32.008 31.700 0.096 0.000 0.835 136 D N -1.805 118.707 120.400 0.186 0.000 2.349 136 D HA 0.140 4.798 4.640 0.030 0.000 0.214 136 D C 1.453 177.858 176.300 0.176 0.000 1.063 136 D CA 0.321 54.437 54.000 0.194 0.000 0.847 136 D CB -0.705 40.256 40.800 0.268 0.000 0.933 136 D HN 0.199 nan 8.370 nan 0.000 0.513 137 G N 0.851 109.731 108.800 0.134 0.000 2.175 137 G HA2 -0.277 3.701 3.960 0.030 0.000 0.244 137 G HA3 -0.277 3.701 3.960 0.030 0.000 0.244 137 G C 0.277 175.256 174.900 0.131 0.000 0.982 137 G CA 0.220 45.389 45.100 0.115 0.000 0.641 137 G HN 0.830 nan 8.290 nan 0.000 0.527 138 H N -0.454 118.653 119.070 0.061 0.000 2.690 138 H HA 0.683 5.257 4.556 0.030 0.000 0.365 138 H C -0.652 174.676 175.328 -0.000 0.000 1.142 138 H CA 0.197 56.207 56.048 -0.063 0.000 1.417 138 H CB 1.926 31.424 29.762 -0.439 0.000 1.446 138 H HN 0.521 nan 8.280 nan 0.000 0.599 139 V N 2.436 122.375 119.914 0.041 0.000 2.789 139 V HA 0.533 4.671 4.120 0.030 0.000 0.311 139 V C 0.523 176.693 176.094 0.127 0.000 1.073 139 V CA 0.460 62.819 62.300 0.098 0.000 0.921 139 V CB 0.849 32.854 31.823 0.303 0.000 1.009 139 V HN 1.463 nan 8.190 nan 0.000 0.426 140 A N 5.391 128.282 122.820 0.118 0.000 5.479 140 A HA -0.212 4.126 4.320 0.030 0.000 0.301 140 A C 1.056 178.736 177.584 0.159 0.000 1.961 140 A CA 1.473 53.593 52.037 0.138 0.000 0.716 140 A CB -2.046 17.034 19.000 0.133 0.000 1.266 140 A HN 1.779 nan 8.150 nan 0.000 0.372 141 S N 0.080 115.859 115.700 0.131 0.000 2.624 141 S HA 0.495 4.983 4.470 0.030 0.000 0.246 141 S C -0.074 174.552 174.600 0.045 0.000 1.072 141 S CA 0.070 58.344 58.200 0.124 0.000 1.045 141 S CB -0.409 62.962 63.200 0.284 0.000 0.851 141 S HN 0.473 nan 8.310 nan 0.000 0.480 142 I N 1.909 122.443 120.570 -0.061 0.000 2.291 142 I HA 0.243 4.431 4.170 0.030 0.000 0.292 142 I C 0.147 176.181 176.117 -0.138 0.000 1.064 142 I CA -0.028 61.237 61.300 -0.058 0.000 1.269 142 I CB 0.379 38.331 38.000 -0.080 0.000 1.418 142 I HN 0.254 nan 8.210 nan 0.000 0.485 143 F N 2.212 122.213 119.950 0.084 0.000 2.678 143 F HA 0.193 4.738 4.527 0.030 0.000 0.291 143 F C 0.821 176.679 175.800 0.096 0.000 1.123 143 F CA 0.092 58.146 58.000 0.089 0.000 1.395 143 F CB 0.396 39.394 39.000 -0.003 0.000 1.121 143 F HN 0.333 nan 8.300 nan 0.000 0.592 144 D N 0.061 120.582 120.400 0.201 0.000 2.619 144 D HA 0.325 4.983 4.640 0.030 0.000 0.241 144 D C 0.997 177.336 176.300 0.064 0.000 1.087 144 D CA -0.322 53.754 54.000 0.128 0.000 0.851 144 D CB 2.534 43.384 40.800 0.084 0.000 1.474 144 D HN -0.053 nan 8.370 nan 0.000 0.478 145 L N 0.706 121.981 121.223 0.086 0.000 2.131 145 L HA -0.130 4.228 4.340 0.030 0.000 0.210 145 L C 2.329 179.167 176.870 -0.053 0.000 1.092 145 L CA 1.088 55.964 54.840 0.059 0.000 0.759 145 L CB -0.187 41.913 42.059 0.069 0.000 0.903 145 L HN 0.555 nan 8.230 nan 0.000 0.435 146 E N 0.278 120.453 120.200 -0.042 0.000 2.058 146 E HA -0.233 4.135 4.350 0.030 0.000 0.194 146 E C 1.979 178.504 176.600 -0.125 0.000 0.997 146 E CA 2.036 58.394 56.400 -0.069 0.000 0.801 146 E CB 0.067 29.737 29.700 -0.050 0.000 0.746 146 E HN 0.392 nan 8.360 nan 0.000 0.450 147 T N -0.311 114.162 114.554 -0.134 0.000 2.684 147 T HA -0.139 4.229 4.350 0.030 0.000 0.267 147 T C 1.702 176.211 174.700 -0.319 0.000 1.036 147 T CA 1.355 63.349 62.100 -0.175 0.000 1.148 147 T CB -0.625 68.179 68.868 -0.106 0.000 0.863 147 T HN 0.432 nan 8.240 nan 0.000 0.436 148 G N 1.643 110.098 108.800 -0.576 0.000 2.422 148 G HA2 -0.173 3.805 3.960 0.030 0.000 0.218 148 G HA3 -0.173 3.805 3.960 0.030 0.000 0.218 148 G C 1.498 175.942 174.900 -0.760 0.000 1.140 148 G CA 0.354 44.661 45.100 -1.321 0.000 0.775 148 G HN 0.405 nan 8.290 nan 0.000 0.545 149 N N 0.566 119.081 118.700 -0.309 0.000 2.461 149 N HA 0.038 4.796 4.740 0.030 0.000 0.188 149 N C 0.450 175.923 175.510 -0.061 0.000 1.134 149 N CA 0.227 53.245 53.050 -0.053 0.000 0.878 149 N CB 0.196 38.674 38.487 -0.014 0.000 0.972 149 N HN 0.165 nan 8.380 nan 0.000 0.456 150 K N 1.486 121.820 120.400 -0.109 0.000 2.489 150 K HA -0.065 4.273 4.320 0.030 0.000 0.278 150 K C -0.053 176.520 176.600 -0.045 0.000 1.000 150 K CA 0.131 56.369 56.287 -0.082 0.000 1.012 150 K CB 0.490 32.928 32.500 -0.104 0.000 0.903 150 K HN -0.016 nan 8.250 nan 0.000 0.485 151 D N 3.139 123.519 120.400 -0.035 0.000 2.688 151 D HA 0.085 4.743 4.640 0.030 0.000 0.228 151 D C -0.905 175.383 176.300 -0.019 0.000 1.116 151 D CA 0.005 53.993 54.000 -0.020 0.000 1.023 151 D CB -0.538 40.251 40.800 -0.018 0.000 1.100 151 D HN 0.383 nan 8.370 nan 0.000 0.487 152 N N -0.162 118.528 118.700 -0.016 0.000 2.825 152 N HA 0.297 5.055 4.740 0.030 0.000 0.253 152 N C 0.521 176.030 175.510 -0.002 0.000 1.426 152 N CA -0.731 52.314 53.050 -0.008 0.000 0.851 152 N CB 1.272 39.760 38.487 0.001 0.000 1.470 152 N HN -0.135 nan 8.380 nan 0.000 0.517 153 L N 0.057 121.279 121.223 -0.002 0.000 2.240 153 L HA 0.264 4.622 4.340 0.030 0.000 0.211 153 L C -0.203 176.697 176.870 0.050 0.000 1.106 153 L CA 0.766 55.611 54.840 0.008 0.000 0.793 153 L CB 0.118 42.154 42.059 -0.038 0.000 0.927 153 L HN 0.255 nan 8.230 nan 0.000 0.446 154 V N -1.285 118.670 119.914 0.068 0.000 2.686 154 V HA 0.455 4.593 4.120 0.030 0.000 0.306 154 V C -0.288 175.877 176.094 0.118 0.000 1.065 154 V CA -0.490 61.891 62.300 0.135 0.000 0.894 154 V CB 1.994 33.944 31.823 0.212 0.000 1.004 154 V HN 0.019 nan 8.190 nan 0.000 0.424 155 T N 3.408 118.031 114.554 0.114 0.000 2.742 155 T HA 0.882 5.250 4.350 0.030 0.000 0.282 155 T C -1.503 173.299 174.700 0.170 0.000 1.025 155 T CA -0.403 61.741 62.100 0.074 0.000 1.020 155 T CB 1.657 70.484 68.868 -0.067 0.000 1.317 155 T HN 0.669 nan 8.240 nan 0.000 0.538 156 F N -0.186 119.771 119.950 0.012 0.000 2.629 156 F HA 0.844 5.388 4.527 0.029 0.000 0.316 156 F C -0.242 175.558 175.800 0.001 0.000 1.081 156 F CA -0.885 57.117 58.000 0.003 0.000 0.954 156 F CB 1.241 40.214 39.000 -0.045 0.000 1.337 156 F HN 0.663 nan 8.300 nan 0.000 0.474 157 T N -1.692 112.988 114.554 0.210 0.000 2.930 157 T HA 0.486 4.854 4.350 0.030 0.000 0.290 157 T C -0.860 173.929 174.700 0.148 0.000 1.052 157 T CA -0.860 61.294 62.100 0.090 0.000 1.017 157 T CB 1.691 70.625 68.868 0.111 0.000 1.137 157 T HN 0.587 nan 8.240 nan 0.000 0.511 158 D N 1.494 121.933 120.400 0.065 0.000 2.371 158 D HA 0.297 4.955 4.640 0.030 0.000 0.242 158 D C -2.420 173.892 176.300 0.021 0.000 1.218 158 D CA -1.455 52.578 54.000 0.055 0.000 0.945 158 D CB -0.218 40.594 40.800 0.021 0.000 1.137 158 D HN 0.347 nan 8.370 nan 0.000 0.464 159 P HA -0.008 nan 4.420 nan 0.000 0.255 159 P C -0.863 176.372 177.300 -0.108 0.000 1.161 159 P CA 0.828 63.911 63.100 -0.029 0.000 0.768 159 P CB 0.362 32.052 31.700 -0.016 0.000 0.746 160 S N 1.743 117.321 115.700 -0.203 0.000 2.579 160 S HA 0.778 5.266 4.470 0.030 0.000 0.272 160 S C 0.128 174.311 174.600 -0.696 0.000 1.141 160 S CA 0.054 57.971 58.200 -0.472 0.000 0.843 160 S CB 2.007 64.861 63.200 -0.578 0.000 1.122 160 S HN 0.815 nan 8.310 nan 0.000 0.468 161 G N 1.477 109.688 108.800 -0.981 0.000 2.645 161 G HA2 -0.099 3.879 3.960 0.030 0.000 0.239 161 G HA3 -0.099 3.879 3.960 0.030 0.000 0.239 161 G C -1.028 173.726 174.900 -0.245 0.000 1.331 161 G CA 0.338 44.987 45.100 -0.752 0.000 0.890 161 G HN 0.911 nan 8.290 nan 0.000 0.572 162 D N 0.728 121.086 120.400 -0.070 0.000 2.788 162 D HA 0.603 5.261 4.640 0.030 0.000 0.247 162 D C -1.661 174.666 176.300 0.045 0.000 1.236 162 D CA -0.912 53.085 54.000 -0.005 0.000 0.898 162 D CB 1.347 42.162 40.800 0.025 0.000 1.401 162 D HN 0.455 nan 8.370 nan 0.000 0.549 163 P HA 0.113 nan 4.420 nan 0.000 0.269 163 P C -0.744 176.541 177.300 -0.024 0.000 1.215 163 P CA -0.419 62.687 63.100 0.009 0.000 0.780 163 P CB 0.754 32.467 31.700 0.022 0.000 0.898 164 K N 2.032 122.409 120.400 -0.038 0.000 2.150 164 K HA 0.325 4.663 4.320 0.030 0.000 0.261 164 K C -0.315 176.265 176.600 -0.033 0.000 1.127 164 K CA -0.478 55.766 56.287 -0.071 0.000 0.989 164 K CB -0.429 32.028 32.500 -0.071 0.000 1.475 164 K HN 0.392 nan 8.250 nan 0.000 0.391 165 V N 0.892 120.794 119.914 -0.020 0.000 3.007 165 V HA 0.618 4.756 4.120 0.030 0.000 0.311 165 V C -2.871 173.256 176.094 0.055 0.000 1.120 165 V CA -3.037 59.284 62.300 0.036 0.000 0.980 165 V CB 1.531 33.394 31.823 0.066 0.000 1.033 165 V HN 0.429 nan 8.190 nan 0.000 0.429 166 P HA 0.357 nan 4.420 nan 0.000 0.269 166 P C -0.996 176.405 177.300 0.168 0.000 1.215 166 P CA 0.007 63.176 63.100 0.115 0.000 0.780 166 P CB 0.330 32.081 31.700 0.084 0.000 0.898 167 R N 1.106 121.711 120.500 0.175 0.000 2.807 167 R HA 0.621 4.979 4.340 0.030 0.000 0.276 167 R C -1.212 175.221 176.300 0.221 0.000 0.979 167 R CA -1.071 55.154 56.100 0.210 0.000 0.928 167 R CB 0.970 31.412 30.300 0.236 0.000 1.191 167 R HN 0.170 nan 8.270 nan 0.000 0.471 168 V N 0.984 121.028 119.914 0.216 0.000 2.398 168 V HA 0.543 4.681 4.120 0.030 0.000 0.286 168 V C 0.109 176.330 176.094 0.212 0.000 1.026 168 V CA -0.402 62.028 62.300 0.217 0.000 0.868 168 V CB 1.780 33.713 31.823 0.183 0.000 0.982 168 V HN 0.820 nan 8.190 nan 0.000 0.443 169 T N 5.127 119.807 114.554 0.209 0.000 2.916 169 T HA 0.575 4.943 4.350 0.030 0.000 0.305 169 T C -0.628 174.185 174.700 0.189 0.000 1.119 169 T CA -0.505 61.710 62.100 0.192 0.000 1.008 169 T CB 1.108 70.062 68.868 0.143 0.000 1.129 169 T HN 0.435 nan 8.240 nan 0.000 0.480 170 L N 3.744 125.091 121.223 0.206 0.000 2.483 170 L HA 0.315 4.673 4.340 0.030 0.000 0.275 170 L C 1.433 178.356 176.870 0.090 0.000 1.220 170 L CA -0.313 54.625 54.840 0.163 0.000 0.833 170 L CB 0.617 42.775 42.059 0.166 0.000 1.102 170 L HN 0.836 nan 8.230 nan 0.000 0.490 171 T N -2.300 112.290 114.554 0.060 0.000 2.897 171 T HA 0.282 4.650 4.350 0.030 0.000 0.278 171 T C 1.146 175.902 174.700 0.094 0.000 0.981 171 T CA -0.647 61.437 62.100 -0.028 0.000 0.973 171 T CB 0.683 69.533 68.868 -0.030 0.000 1.092 171 T HN 0.254 nan 8.240 nan 0.000 0.543 172 F N 0.231 120.221 119.950 0.067 0.000 2.120 172 F HA -0.020 4.525 4.527 0.029 0.000 0.300 172 F C 2.826 178.663 175.800 0.061 0.000 1.095 172 F CA 1.362 59.409 58.000 0.077 0.000 1.249 172 F CB -1.008 38.032 39.000 0.067 0.000 0.995 172 F HN 0.640 nan 8.300 nan 0.000 0.480 173 R N 0.483 121.118 120.500 0.226 0.000 2.096 173 R HA -0.210 4.148 4.340 0.030 0.000 0.240 173 R C 2.315 178.673 176.300 0.097 0.000 1.139 173 R CA 1.777 57.949 56.100 0.120 0.000 0.952 173 R CB -0.550 29.788 30.300 0.064 0.000 0.854 173 R HN 0.248 nan 8.270 nan 0.000 0.436 174 A N 0.832 123.719 122.820 0.112 0.000 1.873 174 A HA -0.081 4.257 4.320 0.030 0.000 0.215 174 A C 2.249 179.979 177.584 0.244 0.000 1.186 174 A CA 1.179 53.301 52.037 0.142 0.000 0.616 174 A CB -0.522 18.576 19.000 0.163 0.000 0.823 174 A HN 0.359 nan 8.150 nan 0.000 0.442 175 L N -0.203 121.149 121.223 0.215 0.000 2.083 175 L HA -0.171 4.187 4.340 0.030 0.000 0.209 175 L C 1.666 178.631 176.870 0.158 0.000 1.083 175 L CA 1.117 56.067 54.840 0.183 0.000 0.752 175 L CB -0.573 41.591 42.059 0.175 0.000 0.899 175 L HN 0.333 nan 8.230 nan 0.000 0.433 176 N N -0.583 118.201 118.700 0.141 0.000 2.571 176 N HA -0.093 4.665 4.740 0.030 0.000 0.189 176 N C 1.725 177.262 175.510 0.046 0.000 1.154 176 N CA 1.254 54.353 53.050 0.083 0.000 0.907 176 N CB -0.234 38.300 38.487 0.078 0.000 0.977 176 N HN 0.426 nan 8.380 nan 0.000 0.449 177 T N -3.363 111.223 114.554 0.054 0.000 3.085 177 T HA 0.103 4.471 4.350 0.030 0.000 0.263 177 T C 0.787 175.500 174.700 0.021 0.000 1.127 177 T CA -0.133 61.957 62.100 -0.016 0.000 1.103 177 T CB -0.135 68.650 68.868 -0.137 0.000 0.921 177 T HN -0.138 nan 8.240 nan 0.000 0.510 178 S N 1.578 117.348 115.700 0.116 0.000 2.533 178 S HA 0.343 4.831 4.470 0.030 0.000 0.282 178 S C 1.343 175.944 174.600 0.002 0.000 1.304 178 S CA -0.566 57.711 58.200 0.129 0.000 1.063 178 S CB 0.721 64.002 63.200 0.135 0.000 0.881 178 S HN 0.333 nan 8.310 nan 0.000 0.493 179 L N 1.884 123.087 121.223 -0.034 0.000 2.017 179 L HA -0.066 4.292 4.340 0.030 0.000 0.208 179 L C -0.232 176.332 176.870 -0.510 0.000 1.073 179 L CA 1.337 56.013 54.840 -0.273 0.000 0.745 179 L CB -0.217 41.693 42.059 -0.249 0.000 0.894 179 L HN 0.605 nan 8.230 nan 0.000 0.432 180 Y N -1.572 118.754 120.300 0.043 0.000 2.361 180 Y HA 0.487 5.054 4.550 0.029 0.000 0.337 180 Y C -0.370 175.528 175.900 -0.002 0.000 0.965 180 Y CA -0.872 57.246 58.100 0.030 0.000 1.091 180 Y CB 1.738 40.225 38.460 0.046 0.000 1.182 180 Y HN -0.413 nan 8.280 nan 0.000 0.450 181 V N 5.463 125.424 119.914 0.077 0.000 2.448 181 V HA 0.446 4.584 4.120 0.030 0.000 0.295 181 V C -0.488 175.532 176.094 -0.122 0.000 1.025 181 V CA -0.830 61.419 62.300 -0.083 0.000 0.859 181 V CB 1.517 33.238 31.823 -0.171 0.000 0.988 181 V HN 0.584 nan 8.190 nan 0.000 0.431 182 L N 5.283 126.406 121.223 -0.166 0.000 2.313 182 L HA 0.611 4.969 4.340 0.030 0.000 0.283 182 L C -0.991 175.701 176.870 -0.297 0.000 1.013 182 L CA -0.282 54.516 54.840 -0.070 0.000 0.816 182 L CB 1.518 43.689 42.059 0.186 0.000 1.236 182 L HN 0.434 nan 8.230 nan 0.000 0.419 183 F N 3.473 123.272 119.950 -0.251 0.000 2.443 183 F HA 0.492 5.038 4.527 0.032 0.000 0.335 183 F C -0.283 175.560 175.800 0.071 0.000 1.104 183 F CA -0.622 57.187 58.000 -0.318 0.000 1.013 183 F CB 1.719 40.047 39.000 -1.120 0.000 1.136 183 F HN 0.166 nan 8.300 nan 0.000 0.470 184 L N 5.560 126.975 121.223 0.320 0.000 2.318 184 L HA 0.572 4.930 4.340 0.030 0.000 0.277 184 L C -0.362 176.713 176.870 0.342 0.000 1.008 184 L CA -0.688 54.400 54.840 0.413 0.000 0.846 184 L CB 1.000 43.234 42.059 0.293 0.000 1.220 184 L HN 0.449 nan 8.230 nan 0.000 0.423 185 I N 0.371 121.168 120.570 0.378 0.000 2.865 185 I HA 0.824 5.012 4.170 0.030 0.000 0.302 185 I C -0.808 175.351 176.117 0.070 0.000 1.140 185 I CA -0.905 60.530 61.300 0.224 0.000 1.021 185 I CB 2.535 40.713 38.000 0.296 0.000 1.233 185 I HN 0.438 nan 8.210 nan 0.000 0.427 186 R N 2.857 123.337 120.500 -0.033 0.000 2.651 186 R HA 0.783 5.141 4.340 0.030 0.000 0.278 186 R C -0.578 175.687 176.300 -0.057 0.000 1.010 186 R CA -0.577 55.444 56.100 -0.133 0.000 0.896 186 R CB 2.186 32.308 30.300 -0.297 0.000 1.211 186 R HN 1.287 nan 8.270 nan 0.000 0.456 187 G N 1.461 110.232 108.800 -0.049 0.000 2.663 187 G HA2 -0.203 3.775 3.960 0.030 0.000 0.686 187 G HA3 -0.203 3.775 3.960 0.030 0.000 0.686 187 G C 0.060 174.953 174.900 -0.012 0.000 1.288 187 G CA -0.512 44.571 45.100 -0.029 0.000 0.836 187 G HN 0.587 nan 8.290 nan 0.000 0.584 188 K N -0.160 120.233 120.400 -0.010 0.000 2.057 188 K HA -0.095 4.243 4.320 0.030 0.000 0.207 188 K C 2.296 178.893 176.600 -0.006 0.000 1.049 188 K CA 1.847 58.129 56.287 -0.009 0.000 0.931 188 K CB -0.062 32.433 32.500 -0.009 0.000 0.714 188 K HN 0.482 nan 8.250 nan 0.000 0.440 189 E N 1.367 121.569 120.200 0.002 0.000 2.077 189 E HA -0.142 4.226 4.350 0.030 0.000 0.193 189 E C 1.518 178.124 176.600 0.011 0.000 0.989 189 E CA 1.545 57.950 56.400 0.009 0.000 0.800 189 E CB 0.180 29.893 29.700 0.022 0.000 0.746 189 E HN 0.147 nan 8.360 nan 0.000 0.452 190 K N -0.238 120.172 120.400 0.018 0.000 2.155 190 K HA -0.014 4.324 4.320 0.030 0.000 0.203 190 K C 2.205 178.804 176.600 -0.002 0.000 1.052 190 K CA 1.077 57.381 56.287 0.029 0.000 0.948 190 K CB -0.116 32.420 32.500 0.060 0.000 0.728 190 K HN 0.191 nan 8.250 nan 0.000 0.448 191 I N 1.961 122.524 120.570 -0.013 0.000 2.208 191 I HA -0.322 3.866 4.170 0.030 0.000 0.245 191 I C 1.853 177.926 176.117 -0.073 0.000 1.097 191 I CA 1.038 62.308 61.300 -0.049 0.000 1.363 191 I CB -0.351 37.628 38.000 -0.034 0.000 1.051 191 I HN 0.194 nan 8.210 nan 0.000 0.413 192 N N 0.736 119.408 118.700 -0.047 0.000 2.084 192 N HA -0.152 4.606 4.740 0.030 0.000 0.190 192 N C 1.930 177.401 175.510 -0.065 0.000 1.030 192 N CA 1.155 54.175 53.050 -0.050 0.000 0.849 192 N CB -0.325 38.146 38.487 -0.026 0.000 1.012 192 N HN 0.260 nan 8.380 nan 0.000 0.423 193 R N 0.797 121.266 120.500 -0.051 0.000 2.081 193 R HA -0.059 4.298 4.340 0.030 0.000 0.235 193 R C 2.152 178.371 176.300 -0.135 0.000 1.131 193 R CA 0.434 56.500 56.100 -0.057 0.000 0.960 193 R CB -1.191 29.103 30.300 -0.010 0.000 0.856 193 R HN 0.245 nan 8.270 nan 0.000 0.436 194 L N 1.487 122.585 121.223 -0.208 0.000 2.079 194 L HA -0.168 4.190 4.340 0.030 0.000 0.210 194 L C 2.297 178.972 176.870 -0.325 0.000 1.081 194 L CA 2.442 57.032 54.840 -0.417 0.000 0.752 194 L CB -1.008 40.718 42.059 -0.555 0.000 0.896 194 L HN 0.365 nan 8.230 nan 0.000 0.433 195 T N -3.726 110.701 114.554 -0.211 0.000 2.788 195 T HA -0.196 4.172 4.350 0.030 0.000 0.268 195 T C 1.660 176.273 174.700 -0.144 0.000 1.044 195 T CA 1.471 63.472 62.100 -0.165 0.000 1.139 195 T CB -0.610 68.188 68.868 -0.117 0.000 0.867 195 T HN 0.537 nan 8.240 nan 0.000 0.454 196 E N 0.938 121.060 120.200 -0.130 0.000 2.077 196 E HA -0.005 4.363 4.350 0.030 0.000 0.193 196 E C 2.173 178.686 176.600 -0.146 0.000 0.989 196 E CA 1.203 57.532 56.400 -0.118 0.000 0.800 196 E CB -0.386 29.261 29.700 -0.089 0.000 0.746 196 E HN 0.537 nan 8.360 nan 0.000 0.452 197 I N 1.083 121.559 120.570 -0.157 0.000 2.226 197 I HA -0.284 3.904 4.170 0.030 0.000 0.245 197 I C 2.200 178.270 176.117 -0.079 0.000 1.100 197 I CA 1.029 62.263 61.300 -0.110 0.000 1.374 197 I CB -0.157 37.755 38.000 -0.148 0.000 1.057 197 I HN 0.123 nan 8.210 nan 0.000 0.413 198 L N 0.253 121.383 121.223 -0.154 0.000 2.265 198 L HA -0.174 4.184 4.340 0.030 0.000 0.215 198 L C 1.568 178.388 176.870 -0.083 0.000 1.117 198 L CA 1.243 56.011 54.840 -0.120 0.000 0.782 198 L CB -0.466 41.498 42.059 -0.157 0.000 0.914 198 L HN 0.207 nan 8.230 nan 0.000 0.441 199 K N -0.233 120.106 120.400 -0.103 0.000 2.493 199 K HA 0.074 4.412 4.320 0.030 0.000 0.207 199 K C -0.464 176.053 176.600 -0.137 0.000 1.033 199 K CA -0.124 56.105 56.287 -0.097 0.000 1.161 199 K CB 0.357 32.802 32.500 -0.092 0.000 0.873 199 K HN 0.090 nan 8.250 nan 0.000 0.491 200 D N 0.892 121.183 120.400 -0.181 0.000 2.907 200 D HA -0.119 4.539 4.640 0.030 0.000 0.226 200 D C -0.683 175.262 176.300 -0.592 0.000 1.141 200 D CA 1.109 54.862 54.000 -0.411 0.000 0.779 200 D CB -1.600 39.078 40.800 -0.202 0.000 1.095 200 D HN 0.185 nan 8.370 nan 0.000 0.430 201 T N 1.946 116.232 114.554 -0.446 0.000 2.834 201 T HA 0.270 4.638 4.350 0.030 0.000 0.298 201 T C -1.534 172.872 174.700 -0.490 0.000 0.966 201 T CA -0.769 61.125 62.100 -0.343 0.000 1.141 201 T CB 1.431 70.190 68.868 -0.182 0.000 0.905 201 T HN -0.017 nan 8.240 nan 0.000 0.535 202 P HA 0.172 nan 4.420 nan 0.000 0.226 202 P C -0.136 177.259 177.300 0.159 0.000 1.758 202 P CA -0.175 62.819 63.100 -0.177 0.000 0.896 202 P CB -0.300 31.494 31.700 0.157 0.000 1.784 203 L N 0.581 121.842 121.223 0.063 0.000 2.483 203 L HA 0.056 4.414 4.340 0.030 0.000 0.275 203 L C -0.736 176.340 176.870 0.343 0.000 1.220 203 L CA -1.643 53.308 54.840 0.185 0.000 0.833 203 L CB -0.406 41.719 42.059 0.110 0.000 1.102 203 L HN -0.079 nan 8.230 nan 0.000 0.490 204 P HA -0.248 nan 4.420 nan 0.000 0.216 204 P C 1.280 178.880 177.300 0.500 0.000 1.157 204 P CA 1.841 65.304 63.100 0.604 0.000 0.880 204 P CB 0.144 32.117 31.700 0.455 0.000 0.791 205 A N -1.619 121.391 122.820 0.317 0.000 2.024 205 A HA -0.246 4.092 4.320 0.030 0.000 0.220 205 A C 2.184 179.852 177.584 0.140 0.000 1.164 205 A CA 1.391 53.568 52.037 0.233 0.000 0.643 205 A CB -1.968 17.087 19.000 0.093 0.000 0.806 205 A HN 0.195 nan 8.150 nan 0.000 0.451 206 Y N -0.503 119.743 120.300 -0.091 0.000 2.315 206 Y HA -0.211 4.357 4.550 0.030 0.000 0.288 206 Y C 1.287 176.897 175.900 -0.483 0.000 1.154 206 Y CA 1.736 59.628 58.100 -0.345 0.000 1.229 206 Y CB -0.316 37.769 38.460 -0.626 0.000 0.980 206 Y HN 0.308 nan 8.280 nan 0.000 0.540 207 F N -1.159 118.670 119.950 -0.201 0.000 2.765 207 F HA 0.202 4.747 4.527 0.030 0.000 0.302 207 F C 0.245 175.780 175.800 -0.441 0.000 1.111 207 F CA -0.146 57.536 58.000 -0.529 0.000 1.359 207 F CB -0.023 38.329 39.000 -1.079 0.000 1.097 207 F HN -0.311 nan 8.300 nan 0.000 0.577 208 V N 2.972 122.869 119.914 -0.028 0.000 2.333 208 V HA 0.466 4.604 4.120 0.030 0.000 0.274 208 V C -0.183 175.988 176.094 0.129 0.000 1.028 208 V CA -0.603 61.767 62.300 0.117 0.000 0.851 208 V CB 0.839 32.838 31.823 0.294 0.000 1.000 208 V HN 0.022 nan 8.190 nan 0.000 0.456 209 R N 2.984 123.513 120.500 0.048 0.000 2.673 209 R HA 0.553 4.911 4.340 0.030 0.000 0.281 209 R C 0.124 176.429 176.300 0.007 0.000 0.991 209 R CA -0.594 55.525 56.100 0.032 0.000 0.896 209 R CB 2.127 32.414 30.300 -0.022 0.000 1.201 209 R HN 0.782 nan 8.270 nan 0.000 0.457 210 G N 1.079 109.877 108.800 -0.003 0.000 2.483 210 G HA2 0.109 4.087 3.960 0.030 0.000 0.248 210 G HA3 0.109 4.087 3.960 0.030 0.000 0.248 210 G C 0.524 175.375 174.900 -0.082 0.000 1.248 210 G CA -0.378 44.694 45.100 -0.047 0.000 0.838 210 G HN 0.466 nan 8.290 nan 0.000 0.566 211 K N 0.296 120.626 120.400 -0.116 0.000 2.148 211 K HA -0.059 4.279 4.320 0.030 0.000 0.204 211 K C 1.866 178.375 176.600 -0.151 0.000 1.050 211 K CA 1.103 57.321 56.287 -0.116 0.000 0.942 211 K CB 0.226 32.656 32.500 -0.116 0.000 0.724 211 K HN 0.428 nan 8.250 nan 0.000 0.446 212 E N 0.103 120.143 120.200 -0.268 0.000 2.175 212 E HA 0.122 4.490 4.350 0.030 0.000 0.195 212 E C 0.159 176.671 176.600 -0.146 0.000 0.934 212 E CA 0.577 56.812 56.400 -0.276 0.000 0.870 212 E CB 0.642 29.997 29.700 -0.576 0.000 0.838 212 E HN 0.022 nan 8.360 nan 0.000 0.474 213 K N -0.064 120.251 120.400 -0.142 0.000 2.562 213 K HA 0.296 4.634 4.320 0.030 0.000 0.267 213 K C -1.567 175.085 176.600 0.088 0.000 0.938 213 K CA -0.197 56.124 56.287 0.055 0.000 0.840 213 K CB 2.073 34.717 32.500 0.240 0.000 1.390 213 K HN -0.168 nan 8.250 nan 0.000 0.428 214 T N 1.868 116.486 114.554 0.107 0.000 2.807 214 T HA 0.490 4.858 4.350 0.030 0.000 0.279 214 T C -1.139 173.653 174.700 0.152 0.000 0.993 214 T CA -0.606 61.568 62.100 0.123 0.000 0.970 214 T CB 1.386 70.355 68.868 0.168 0.000 0.950 214 T HN 0.198 nan 8.240 nan 0.000 0.441 215 V N 3.172 123.137 119.914 0.085 0.000 2.588 215 V HA 0.508 4.646 4.120 0.030 0.000 0.304 215 V C -1.261 174.800 176.094 -0.054 0.000 1.042 215 V CA -1.079 61.242 62.300 0.035 0.000 0.877 215 V CB 1.726 33.517 31.823 -0.053 0.000 0.996 215 V HN 0.864 nan 8.190 nan 0.000 0.425 216 W N 3.824 125.098 121.300 -0.043 0.000 2.478 216 W HA 0.712 5.392 4.660 0.032 0.000 0.318 216 W C -0.718 175.756 176.519 -0.076 0.000 1.062 216 W CA -0.653 56.725 57.345 0.055 0.000 1.210 216 W CB 1.273 30.774 29.460 0.068 0.000 1.325 216 W HN 0.368 nan 8.180 nan 0.000 0.496 217 F N 3.206 123.460 119.950 0.507 0.000 2.347 217 F HA 0.476 5.020 4.527 0.029 0.000 0.366 217 F C -0.114 176.019 175.800 0.555 0.000 1.107 217 F CA -1.123 57.150 58.000 0.455 0.000 1.058 217 F CB 0.801 39.947 39.000 0.244 0.000 1.236 217 F HN -0.174 nan 8.300 nan 0.000 0.456 218 V N 3.135 123.411 119.914 0.603 0.000 2.357 218 V HA 0.694 4.832 4.120 0.030 0.000 0.284 218 V C 0.414 176.714 176.094 0.345 0.000 1.018 218 V CA -0.791 61.758 62.300 0.416 0.000 0.841 218 V CB 1.237 33.210 31.823 0.250 0.000 0.991 218 V HN 0.834 nan 8.190 nan 0.000 0.437 219 G N 3.128 112.017 108.800 0.147 0.000 2.410 219 G HA2 0.721 4.698 3.960 0.030 0.000 0.330 219 G HA3 0.721 4.698 3.960 0.030 0.000 0.330 219 G C -0.817 174.056 174.900 -0.045 0.000 1.142 219 G CA -0.365 44.717 45.100 -0.029 0.000 0.902 219 G HN 0.671 nan 8.290 nan 0.000 0.491 220 K N 0.000 120.389 120.400 -0.018 0.000 2.780 220 K HA 0.000 4.338 4.320 0.030 0.000 0.191 220 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 220 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543