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 3o38_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLSEAPKEID GHGLLKGKVV LVTAAAGTGI GSTTARRALL EGADVVISDY DATA SEQUENCE HERRLGETRD QLADLGLGRV EAVVCDVTST EAVDALITQT VEKAGRLDVL DATA SEQUENCE VNNAGLGGQT PVVDMTDEEW DRVLNVTLTS VMRATRAALR YFRGVDHGGV DATA SEQUENCE IVNNASVLGW RAQHSQSHYA AAKAGVMALT RCSAIEAVEF GVRINAVSPS DATA SEQUENCE IARHXXXXXX XXXXXXXXXX XDEAFGRAAE PWEVAATIAF LASDYSSYMT DATA SEQUENCE GEVVSVSSQR A 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.429 175.510 -0.135 0.000 1.280 2 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 2 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 3 L N 1.148 122.231 121.223 -0.233 0.000 2.552 3 L HA 0.009 4.349 4.340 0.000 0.000 0.227 3 L C 1.866 178.580 176.870 -0.260 0.000 1.146 3 L CA 0.895 55.474 54.840 -0.435 0.000 0.858 3 L CB -0.176 41.314 42.059 -0.948 0.000 0.969 3 L HN 0.550 nan 8.230 nan 0.000 0.451 4 S N -2.138 113.498 115.700 -0.107 0.000 2.558 4 S HA 0.041 4.511 4.470 0.000 0.000 0.217 4 S C 0.656 175.261 174.600 0.008 0.000 0.975 4 S CA -0.217 57.978 58.200 -0.007 0.000 0.912 4 S CB -0.120 63.086 63.200 0.011 0.000 0.776 4 S HN 0.370 nan 8.310 nan 0.000 0.526 5 E N 1.727 121.919 120.200 -0.012 0.000 2.259 5 E HA 0.526 4.876 4.350 0.000 0.000 0.281 5 E C -0.404 176.219 176.600 0.038 0.000 1.027 5 E CA -0.476 55.932 56.400 0.012 0.000 0.838 5 E CB 1.237 30.939 29.700 0.003 0.000 1.066 5 E HN 0.452 nan 8.360 nan 0.000 0.401 6 A N 5.797 128.655 122.820 0.063 0.000 2.515 6 A HA 0.155 4.476 4.320 0.000 0.000 0.263 6 A C -1.860 175.816 177.584 0.153 0.000 1.096 6 A CA -1.014 51.086 52.037 0.106 0.000 0.769 6 A CB -0.449 18.614 19.000 0.106 0.000 1.040 6 A HN 0.368 nan 8.150 nan 0.000 0.505 7 P HA 0.207 nan 4.420 nan 0.000 0.274 7 P C -0.491 177.054 177.300 0.408 0.000 1.231 7 P CA -0.528 62.755 63.100 0.304 0.000 0.790 7 P CB 0.751 32.694 31.700 0.405 0.000 0.951 8 K N 1.547 122.046 120.400 0.165 0.000 2.298 8 K HA 0.049 4.369 4.320 0.000 0.000 0.280 8 K C 0.347 176.630 176.600 -0.529 0.000 1.032 8 K CA -0.334 55.918 56.287 -0.058 0.000 0.958 8 K CB 0.427 32.877 32.500 -0.083 0.000 0.978 8 K HN 0.457 nan 8.250 nan 0.000 0.472 9 E N 4.756 124.353 120.200 -1.005 0.000 2.558 9 E HA -0.074 4.276 4.350 0.000 0.000 0.255 9 E C 0.053 176.062 176.600 -0.985 0.000 0.968 9 E CA -0.156 55.189 56.400 -1.758 0.000 0.939 9 E CB 0.297 29.454 29.700 -0.904 0.000 0.921 9 E HN 0.482 nan 8.360 nan 0.000 0.477 10 I N 1.178 121.130 120.570 -1.030 0.000 2.764 10 I HA 0.243 4.413 4.170 0.000 0.000 0.294 10 I C 0.177 176.184 176.117 -0.183 0.000 1.045 10 I CA -1.000 60.064 61.300 -0.393 0.000 1.340 10 I CB 0.721 38.615 38.000 -0.176 0.000 1.436 10 I HN 0.315 nan 8.210 nan 0.000 0.567 11 D N 3.342 123.700 120.400 -0.070 0.000 2.362 11 D HA 0.216 4.856 4.640 0.000 0.000 0.238 11 D C 0.431 176.734 176.300 0.005 0.000 1.212 11 D CA 0.303 54.256 54.000 -0.079 0.000 0.902 11 D CB 0.840 41.542 40.800 -0.163 0.000 1.180 11 D HN 0.851 nan 8.370 nan 0.000 0.445 12 G N -0.637 108.143 108.800 -0.033 0.000 2.594 12 G HA2 0.127 4.087 3.960 0.000 0.000 0.243 12 G HA3 0.127 4.087 3.960 0.000 0.000 0.243 12 G C -0.209 174.642 174.900 -0.080 0.000 1.229 12 G CA -0.088 45.035 45.100 0.038 0.000 0.843 12 G HN 0.545 nan 8.290 nan 0.000 0.578 13 H N -0.841 118.239 119.070 0.017 0.000 2.750 13 H HA 0.338 4.894 4.556 0.000 0.000 0.252 13 H C 1.424 176.782 175.328 0.050 0.000 1.176 13 H CA 0.099 56.161 56.048 0.024 0.000 0.987 13 H CB 0.700 30.468 29.762 0.009 0.000 1.810 13 H HN 0.961 nan 8.280 nan 0.000 0.630 14 G N 1.165 110.034 108.800 0.115 0.000 2.198 14 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 14 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 14 G C 0.918 175.897 174.900 0.132 0.000 1.025 14 G CA 0.573 45.733 45.100 0.100 0.000 0.769 14 G HN 0.468 nan 8.290 nan 0.000 0.507 15 L N -1.349 119.966 121.223 0.152 0.000 2.478 15 L HA 0.254 4.594 4.340 0.000 0.000 0.223 15 L C 1.844 178.797 176.870 0.137 0.000 1.140 15 L CA 0.789 55.737 54.840 0.180 0.000 0.842 15 L CB -0.008 42.163 42.059 0.187 0.000 0.953 15 L HN 0.354 nan 8.230 nan 0.000 0.452 16 L N -0.605 120.680 121.223 0.103 0.000 3.347 16 L HA 0.221 4.561 4.340 0.000 0.000 0.306 16 L C 0.043 176.951 176.870 0.062 0.000 1.301 16 L CA -0.263 54.625 54.840 0.081 0.000 0.985 16 L CB 0.356 42.461 42.059 0.077 0.000 1.400 16 L HN -0.008 nan 8.230 nan 0.000 0.601 17 K N 1.084 121.520 120.400 0.060 0.000 2.484 17 K HA 0.215 4.535 4.320 0.000 0.000 0.280 17 K C 1.248 177.869 176.600 0.034 0.000 1.013 17 K CA 0.891 57.205 56.287 0.044 0.000 1.029 17 K CB 0.480 33.006 32.500 0.043 0.000 0.902 17 K HN 0.366 nan 8.250 nan 0.000 0.481 18 G N 2.164 110.979 108.800 0.025 0.000 2.153 18 G HA2 -0.241 3.719 3.960 0.000 0.000 0.252 18 G HA3 -0.241 3.719 3.960 0.000 0.000 0.252 18 G C -0.231 174.678 174.900 0.015 0.000 0.994 18 G CA 0.169 45.278 45.100 0.015 0.000 0.698 18 G HN 0.429 nan 8.290 nan 0.000 0.521 19 K N -0.113 120.304 120.400 0.027 0.000 2.156 19 K HA 0.671 4.991 4.320 0.000 0.000 0.254 19 K C -0.006 176.614 176.600 0.034 0.000 0.950 19 K CA -0.848 55.461 56.287 0.037 0.000 0.849 19 K CB 2.454 34.987 32.500 0.056 0.000 1.100 19 K HN 0.083 nan 8.250 nan 0.000 0.434 20 V N 2.570 122.507 119.914 0.038 0.000 2.350 20 V HA 0.232 4.352 4.120 0.000 0.000 0.276 20 V C -0.227 175.894 176.094 0.045 0.000 1.028 20 V CA -0.852 61.465 62.300 0.027 0.000 0.860 20 V CB 1.448 33.274 31.823 0.004 0.000 0.990 20 V HN 0.369 nan 8.190 nan 0.000 0.453 21 V N 6.554 126.491 119.914 0.037 0.000 2.384 21 V HA 0.435 4.555 4.120 0.000 0.000 0.287 21 V C -0.316 175.795 176.094 0.028 0.000 1.020 21 V CA -0.641 61.687 62.300 0.047 0.000 0.850 21 V CB 1.680 33.533 31.823 0.051 0.000 0.987 21 V HN 0.659 nan 8.190 nan 0.000 0.436 22 L N 7.369 128.609 121.223 0.028 0.000 2.282 22 L HA 0.732 5.072 4.340 0.000 0.000 0.288 22 L C -0.481 176.403 176.870 0.024 0.000 1.033 22 L CA 0.143 54.989 54.840 0.011 0.000 0.807 22 L CB 1.562 43.616 42.059 -0.010 0.000 1.209 22 L HN 0.442 nan 8.230 nan 0.000 0.423 23 V N 3.826 123.752 119.914 0.020 0.000 2.487 23 V HA 0.612 4.732 4.120 0.000 0.000 0.298 23 V C 0.322 176.429 176.094 0.022 0.000 1.028 23 V CA -0.324 61.992 62.300 0.026 0.000 0.860 23 V CB 1.716 33.557 31.823 0.030 0.000 0.991 23 V HN 0.916 nan 8.190 nan 0.000 0.427 24 T N 0.996 115.565 114.554 0.026 0.000 2.897 24 T HA 0.656 5.006 4.350 0.000 0.000 0.278 24 T C 0.776 175.498 174.700 0.036 0.000 0.981 24 T CA 0.048 62.165 62.100 0.028 0.000 0.973 24 T CB 1.513 70.397 68.868 0.027 0.000 1.092 24 T HN 2.236 nan 8.240 nan 0.000 0.543 25 A N -0.395 122.454 122.820 0.049 0.000 2.596 25 A HA 0.018 4.338 4.320 0.000 0.000 0.300 25 A C 1.180 178.789 177.584 0.042 0.000 1.495 25 A CA 0.831 52.905 52.037 0.061 0.000 0.769 25 A CB -2.055 16.982 19.000 0.062 0.000 1.047 25 A HN 1.922 nan 8.150 nan 0.000 0.436 26 A N -1.256 121.582 122.820 0.029 0.000 2.465 26 A HA 0.692 5.012 4.320 0.000 0.000 0.255 26 A C 1.002 178.590 177.584 0.006 0.000 1.274 26 A CA 1.169 53.218 52.037 0.020 0.000 0.920 26 A CB -0.280 18.732 19.000 0.019 0.000 1.033 26 A HN 2.295 nan 8.150 nan 0.000 0.516 27 A N -0.704 122.112 122.820 -0.006 0.000 2.322 27 A HA 0.621 4.941 4.320 0.000 0.000 0.269 27 A C 1.293 178.855 177.584 -0.036 0.000 1.094 27 A CA 0.491 52.510 52.037 -0.031 0.000 0.807 27 A CB -0.355 18.605 19.000 -0.067 0.000 1.047 27 A HN 2.084 nan 8.150 nan 0.000 0.487 28 G N 0.546 109.319 108.800 -0.045 0.000 2.528 28 G HA2 -0.122 3.838 3.960 0.000 0.000 0.262 28 G HA3 -0.122 3.838 3.960 0.000 0.000 0.262 28 G C 0.228 175.115 174.900 -0.021 0.000 1.200 28 G CA 0.196 45.266 45.100 -0.050 0.000 0.951 28 G HN 1.440 nan 8.290 nan 0.000 0.566 29 T N 1.029 115.572 114.554 -0.018 0.000 2.918 29 T HA 0.753 5.103 4.350 0.000 0.000 0.283 29 T C 0.731 175.436 174.700 0.009 0.000 1.001 29 T CA 1.368 63.469 62.100 0.000 0.000 1.041 29 T CB 1.092 69.960 68.868 -0.001 0.000 1.028 29 T HN 2.549 nan 8.240 nan 0.000 0.511 30 G N 0.400 109.213 108.800 0.020 0.000 2.371 30 G HA2 0.050 4.010 3.960 0.000 0.000 0.663 30 G HA3 0.050 4.010 3.960 0.000 0.000 0.663 30 G C 0.247 175.167 174.900 0.032 0.000 1.311 30 G CA -0.419 44.695 45.100 0.023 0.000 0.985 30 G HN 0.630 nan 8.290 nan 0.000 0.566 31 I N 1.410 121.999 120.570 0.032 0.000 2.361 31 I HA 0.105 4.275 4.170 0.000 0.000 0.251 31 I C 2.597 178.739 176.117 0.041 0.000 1.133 31 I CA 3.070 64.392 61.300 0.037 0.000 1.413 31 I CB -0.728 37.290 38.000 0.030 0.000 1.073 31 I HN 0.923 nan 8.210 nan 0.000 0.424 32 G N -0.503 108.318 108.800 0.036 0.000 2.433 32 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 32 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 32 G C 1.725 176.646 174.900 0.035 0.000 1.186 32 G CA 1.184 46.305 45.100 0.035 0.000 0.779 32 G HN 0.539 nan 8.290 nan 0.000 0.543 33 S N 0.063 115.782 115.700 0.031 0.000 2.368 33 S HA -0.114 4.356 4.470 0.000 0.000 0.224 33 S C 2.255 176.879 174.600 0.041 0.000 1.029 33 S CA 2.082 60.299 58.200 0.028 0.000 0.988 33 S CB -0.897 62.314 63.200 0.019 0.000 0.838 33 S HN 0.258 nan 8.310 nan 0.000 0.462 34 T N 2.247 116.832 114.554 0.052 0.000 2.720 34 T HA -0.083 4.267 4.350 0.000 0.000 0.268 34 T C 1.963 176.713 174.700 0.083 0.000 1.037 34 T CA 1.984 64.129 62.100 0.076 0.000 1.144 34 T CB -1.011 67.912 68.868 0.092 0.000 0.864 34 T HN 0.597 nan 8.240 nan 0.000 0.444 35 T N 1.948 116.545 114.554 0.071 0.000 2.746 35 T HA -0.004 4.346 4.350 0.000 0.000 0.267 35 T C 2.422 177.159 174.700 0.063 0.000 1.039 35 T CA 1.109 63.252 62.100 0.072 0.000 1.142 35 T CB -0.556 68.348 68.868 0.061 0.000 0.866 35 T HN 0.433 nan 8.240 nan 0.000 0.444 36 A N 1.755 124.605 122.820 0.049 0.000 1.908 36 A HA -0.152 4.168 4.320 0.000 0.000 0.218 36 A C 2.297 179.906 177.584 0.041 0.000 1.181 36 A CA 1.949 54.010 52.037 0.040 0.000 0.627 36 A CB -0.636 18.382 19.000 0.029 0.000 0.818 36 A HN 0.432 nan 8.150 nan 0.000 0.445 37 R N -0.713 119.813 120.500 0.044 0.000 2.081 37 R HA -0.208 4.132 4.340 0.000 0.000 0.235 37 R C 2.395 178.724 176.300 0.049 0.000 1.131 37 R CA 1.889 58.014 56.100 0.040 0.000 0.960 37 R CB -0.225 30.099 30.300 0.040 0.000 0.856 37 R HN 0.426 nan 8.270 nan 0.000 0.436 38 R N 0.748 121.290 120.500 0.071 0.000 2.073 38 R HA -0.049 4.291 4.340 0.000 0.000 0.234 38 R C 1.974 178.318 176.300 0.074 0.000 1.134 38 R CA 2.024 58.175 56.100 0.085 0.000 0.952 38 R CB -0.899 29.474 30.300 0.121 0.000 0.850 38 R HN 0.317 nan 8.270 nan 0.000 0.433 39 A N 0.775 123.635 122.820 0.067 0.000 1.892 39 A HA -0.166 4.154 4.320 0.000 0.000 0.218 39 A C 2.345 179.958 177.584 0.049 0.000 1.188 39 A CA 1.902 53.975 52.037 0.060 0.000 0.631 39 A CB -0.820 18.212 19.000 0.053 0.000 0.822 39 A HN 0.387 nan 8.150 nan 0.000 0.447 40 L N -0.712 120.534 121.223 0.039 0.000 2.046 40 L HA -0.193 4.147 4.340 0.000 0.000 0.208 40 L C 2.536 179.421 176.870 0.026 0.000 1.077 40 L CA 1.153 56.009 54.840 0.028 0.000 0.747 40 L CB -0.576 41.495 42.059 0.020 0.000 0.896 40 L HN 0.382 nan 8.230 nan 0.000 0.432 41 L N -0.539 120.701 121.223 0.028 0.000 2.127 41 L HA -0.189 4.151 4.340 0.000 0.000 0.211 41 L C 2.157 179.048 176.870 0.034 0.000 1.089 41 L CA 0.923 55.776 54.840 0.022 0.000 0.757 41 L CB -0.465 41.606 42.059 0.021 0.000 0.899 41 L HN 0.304 nan 8.230 nan 0.000 0.434 42 E N -0.104 120.129 120.200 0.054 0.000 2.489 42 E HA 0.077 4.427 4.350 0.000 0.000 0.193 42 E C 1.454 178.089 176.600 0.059 0.000 1.057 42 E CA 0.739 57.182 56.400 0.071 0.000 0.866 42 E CB 0.501 30.256 29.700 0.092 0.000 0.916 42 E HN 0.488 nan 8.360 nan 0.000 0.500 43 G N 0.834 109.659 108.800 0.041 0.000 2.159 43 G HA2 -0.240 3.720 3.960 0.000 0.000 0.227 43 G HA3 -0.240 3.720 3.960 0.000 0.000 0.227 43 G C 0.485 175.405 174.900 0.032 0.000 0.986 43 G CA 0.089 45.209 45.100 0.033 0.000 0.651 43 G HN 0.501 nan 8.290 nan 0.000 0.523 44 A N -0.237 122.605 122.820 0.037 0.000 2.304 44 A HA 0.633 4.953 4.320 0.000 0.000 0.271 44 A C 0.066 177.664 177.584 0.024 0.000 1.091 44 A CA -0.078 51.979 52.037 0.034 0.000 0.812 44 A CB 0.514 19.540 19.000 0.042 0.000 1.056 44 A HN 0.184 nan 8.150 nan 0.000 0.489 45 D N -0.092 120.319 120.400 0.019 0.000 2.264 45 D HA 0.508 5.148 4.640 0.000 0.000 0.249 45 D C -0.528 175.780 176.300 0.013 0.000 1.070 45 D CA 0.194 54.201 54.000 0.011 0.000 0.912 45 D CB 1.572 42.375 40.800 0.005 0.000 1.193 45 D HN 0.147 nan 8.370 nan 0.000 0.427 46 V N 1.694 121.614 119.914 0.009 0.000 2.823 46 V HA 0.434 4.554 4.120 0.000 0.000 0.312 46 V C -0.189 175.905 176.094 -0.000 0.000 1.072 46 V CA -0.837 61.469 62.300 0.010 0.000 0.937 46 V CB 2.340 34.172 31.823 0.016 0.000 1.013 46 V HN 0.242 nan 8.190 nan 0.000 0.430 47 V N 5.296 125.208 119.914 -0.004 0.000 2.448 47 V HA 0.549 4.669 4.120 0.000 0.000 0.295 47 V C -0.224 175.867 176.094 -0.005 0.000 1.025 47 V CA -0.483 61.810 62.300 -0.012 0.000 0.859 47 V CB 1.581 33.387 31.823 -0.027 0.000 0.988 47 V HN 0.779 nan 8.190 nan 0.000 0.431 48 I N 1.778 122.346 120.570 -0.004 0.000 2.525 48 I HA 0.894 5.064 4.170 0.000 0.000 0.301 48 I C -0.112 176.004 176.117 -0.002 0.000 0.992 48 I CA -0.153 61.148 61.300 0.001 0.000 1.162 48 I CB 2.010 40.012 38.000 0.003 0.000 1.332 48 I HN 0.538 nan 8.210 nan 0.000 0.458 49 S N 3.085 118.788 115.700 0.005 0.000 2.570 49 S HA 0.608 5.078 4.470 0.000 0.000 0.286 49 S C -1.346 173.266 174.600 0.020 0.000 1.099 49 S CA -0.366 57.838 58.200 0.008 0.000 0.913 49 S CB 1.665 64.871 63.200 0.009 0.000 1.085 49 S HN 0.958 nan 8.310 nan 0.000 0.480 50 D N 0.209 120.624 120.400 0.023 0.000 2.764 50 D HA 0.109 4.749 4.640 0.000 0.000 0.293 50 D C -0.291 176.045 176.300 0.059 0.000 1.287 50 D CA -0.316 53.712 54.000 0.046 0.000 0.768 50 D CB 0.509 41.300 40.800 -0.014 0.000 1.288 50 D HN 0.561 nan 8.370 nan 0.000 0.426 51 Y N 0.430 120.754 120.300 0.040 0.000 2.365 51 Y HA 0.177 4.727 4.550 0.000 0.000 0.293 51 Y C 1.076 177.000 175.900 0.041 0.000 1.119 51 Y CA 0.784 58.903 58.100 0.031 0.000 1.203 51 Y CB -0.376 38.102 38.460 0.030 0.000 1.026 51 Y HN 0.264 nan 8.280 nan 0.000 0.549 52 H N 2.090 120.517 119.070 -1.072 0.000 3.004 52 H HA 0.223 4.779 4.556 0.000 0.000 0.267 52 H C 1.258 176.389 175.328 -0.329 0.000 1.165 52 H CA 0.755 56.327 56.048 -0.793 0.000 1.450 52 H CB 1.038 30.291 29.762 -0.848 0.000 1.488 52 H HN 0.684 nan 8.280 nan 0.000 0.478 53 E N 4.777 124.774 120.200 -0.337 0.000 2.058 53 E HA -0.265 4.085 4.350 0.000 0.000 0.194 53 E C 2.423 178.974 176.600 -0.083 0.000 0.997 53 E CA 1.913 58.213 56.400 -0.166 0.000 0.801 53 E CB -0.578 29.034 29.700 -0.148 0.000 0.746 53 E HN 0.810 nan 8.360 nan 0.000 0.450 54 R N 0.301 120.745 120.500 -0.093 0.000 2.062 54 R HA 0.041 4.381 4.340 0.000 0.000 0.231 54 R C 2.475 178.846 176.300 0.118 0.000 1.136 54 R CA 1.927 58.050 56.100 0.039 0.000 0.948 54 R CB -0.964 29.374 30.300 0.064 0.000 0.845 54 R HN 0.518 nan 8.270 nan 0.000 0.430 55 R N -0.344 120.335 120.500 0.298 0.000 2.105 55 R HA -0.061 4.279 4.340 0.000 0.000 0.239 55 R C 2.348 178.655 176.300 0.012 0.000 1.135 55 R CA 1.650 57.785 56.100 0.058 0.000 0.967 55 R CB -0.529 29.654 30.300 -0.195 0.000 0.861 55 R HN 0.401 nan 8.270 nan 0.000 0.442 56 L N -0.194 121.040 121.223 0.019 0.000 2.017 56 L HA -0.039 4.301 4.340 0.000 0.000 0.208 56 L C 2.141 179.006 176.870 -0.008 0.000 1.073 56 L CA 2.388 57.220 54.840 -0.013 0.000 0.745 56 L CB -1.119 40.922 42.059 -0.029 0.000 0.894 56 L HN 0.282 nan 8.230 nan 0.000 0.432 57 G N -1.328 107.470 108.800 -0.004 0.000 2.446 57 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 57 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 57 G C 1.423 176.322 174.900 -0.003 0.000 1.168 57 G CA 0.834 45.931 45.100 -0.006 0.000 0.771 57 G HN 0.533 nan 8.290 nan 0.000 0.551 58 E N -0.106 120.095 120.200 0.001 0.000 2.038 58 E HA -0.137 4.213 4.350 0.000 0.000 0.195 58 E C 2.811 179.408 176.600 -0.005 0.000 1.000 58 E CA 1.615 58.014 56.400 -0.002 0.000 0.803 58 E CB -0.392 29.307 29.700 -0.002 0.000 0.750 58 E HN 0.354 nan 8.360 nan 0.000 0.448 59 T N 1.068 115.617 114.554 -0.008 0.000 2.684 59 T HA -0.210 4.140 4.350 0.000 0.000 0.267 59 T C 1.824 176.522 174.700 -0.004 0.000 1.036 59 T CA 1.201 63.297 62.100 -0.007 0.000 1.148 59 T CB -0.216 68.647 68.868 -0.009 0.000 0.863 59 T HN 0.133 nan 8.240 nan 0.000 0.436 60 R N 0.893 121.390 120.500 -0.005 0.000 2.096 60 R HA -0.162 4.178 4.340 0.000 0.000 0.240 60 R C 1.872 178.169 176.300 -0.004 0.000 1.139 60 R CA 1.973 58.070 56.100 -0.004 0.000 0.952 60 R CB -0.404 29.892 30.300 -0.007 0.000 0.854 60 R HN 0.391 nan 8.270 nan 0.000 0.436 61 D N 0.187 120.585 120.400 -0.004 0.000 2.144 61 D HA -0.146 4.494 4.640 0.000 0.000 0.200 61 D C 2.031 178.330 176.300 -0.003 0.000 0.978 61 D CA 1.074 55.072 54.000 -0.004 0.000 0.833 61 D CB -0.199 40.599 40.800 -0.004 0.000 0.961 61 D HN 0.396 nan 8.370 nan 0.000 0.470 62 Q N 0.060 119.858 119.800 -0.003 0.000 2.084 62 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 62 Q C 2.458 178.458 176.000 -0.001 0.000 0.978 62 Q CA 0.736 56.537 55.803 -0.002 0.000 0.844 62 Q CB -0.018 28.719 28.738 -0.002 0.000 0.898 62 Q HN 0.298 nan 8.270 nan 0.000 0.426 63 L N -0.239 120.985 121.223 0.001 0.000 2.156 63 L HA -0.078 4.262 4.340 0.000 0.000 0.208 63 L C 2.387 179.258 176.870 0.001 0.000 1.095 63 L CA 0.635 55.477 54.840 0.003 0.000 0.770 63 L CB -0.440 41.622 42.059 0.006 0.000 0.914 63 L HN 0.195 nan 8.230 nan 0.000 0.439 64 A N -0.358 122.462 122.820 -0.001 0.000 1.969 64 A HA -0.187 4.133 4.320 0.000 0.000 0.218 64 A C 1.730 179.312 177.584 -0.003 0.000 1.169 64 A CA 1.520 53.556 52.037 -0.002 0.000 0.635 64 A CB -0.364 18.634 19.000 -0.003 0.000 0.810 64 A HN 0.287 nan 8.150 nan 0.000 0.445 65 D N -0.017 120.381 120.400 -0.003 0.000 2.378 65 D HA -0.018 4.622 4.640 0.000 0.000 0.222 65 D C 1.536 177.833 176.300 -0.005 0.000 0.980 65 D CA 0.455 54.452 54.000 -0.004 0.000 0.907 65 D CB -0.168 40.629 40.800 -0.004 0.000 0.899 65 D HN 0.494 nan 8.370 nan 0.000 0.527 66 L N -0.593 120.627 121.223 -0.005 0.000 2.376 66 L HA 0.060 4.400 4.340 0.000 0.000 0.219 66 L C 1.626 178.492 176.870 -0.007 0.000 1.133 66 L CA 0.544 55.380 54.840 -0.006 0.000 0.816 66 L CB -0.434 41.622 42.059 -0.005 0.000 0.933 66 L HN 0.088 nan 8.230 nan 0.000 0.449 67 G N 0.184 108.981 108.800 -0.005 0.000 2.225 67 G HA2 -0.271 3.689 3.960 0.000 0.000 0.267 67 G HA3 -0.271 3.689 3.960 0.000 0.000 0.267 67 G C 0.409 175.306 174.900 -0.005 0.000 1.024 67 G CA 0.623 45.720 45.100 -0.005 0.000 0.784 67 G HN 0.288 nan 8.290 nan 0.000 0.507 68 L N -0.472 120.749 121.223 -0.003 0.000 2.617 68 L HA 0.683 5.023 4.340 0.000 0.000 0.193 68 L C 1.969 178.840 176.870 0.001 0.000 1.655 68 L CA -0.298 54.541 54.840 -0.001 0.000 3.079 68 L CB -0.708 41.352 42.059 0.000 0.000 2.896 68 L HN 0.230 nan 8.230 nan 0.000 0.876 69 G N -0.343 108.460 108.800 0.005 0.000 2.634 69 G HA2 0.270 4.230 3.960 0.000 0.000 0.255 69 G HA3 0.270 4.230 3.960 0.000 0.000 0.255 69 G C -0.396 174.506 174.900 0.003 0.000 1.205 69 G CA -0.490 44.613 45.100 0.005 0.000 0.884 69 G HN 0.256 nan 8.290 nan 0.000 0.549 70 R N -1.219 119.282 120.500 0.001 0.000 2.522 70 R HA 0.255 4.595 4.340 0.000 0.000 0.284 70 R C -0.521 175.779 176.300 -0.001 0.000 1.032 70 R CA 0.023 56.123 56.100 -0.001 0.000 1.049 70 R CB 0.655 30.953 30.300 -0.003 0.000 0.956 70 R HN 0.176 nan 8.270 nan 0.000 0.422 71 V N 3.941 123.854 119.914 -0.003 0.000 2.409 71 V HA 0.264 4.384 4.120 0.000 0.000 0.291 71 V C -0.126 175.964 176.094 -0.007 0.000 1.020 71 V CA -0.709 61.589 62.300 -0.003 0.000 0.848 71 V CB 1.604 33.426 31.823 -0.001 0.000 0.990 71 V HN 0.689 nan 8.190 nan 0.000 0.430 72 E N 2.752 122.946 120.200 -0.009 0.000 2.221 72 E HA 0.834 5.184 4.350 0.000 0.000 0.268 72 E C -0.464 176.128 176.600 -0.013 0.000 0.933 72 E CA -0.711 55.681 56.400 -0.013 0.000 0.809 72 E CB 2.837 32.525 29.700 -0.019 0.000 1.190 72 E HN 0.752 nan 8.360 nan 0.000 0.406 73 A N 1.198 124.009 122.820 -0.015 0.000 2.371 73 A HA 0.639 4.959 4.320 0.000 0.000 0.311 73 A C -0.975 176.598 177.584 -0.018 0.000 1.068 73 A CA -0.654 51.374 52.037 -0.015 0.000 0.744 73 A CB 1.212 20.204 19.000 -0.014 0.000 1.239 73 A HN 0.257 nan 8.150 nan 0.000 0.435 74 V N 2.780 122.683 119.914 -0.018 0.000 2.525 74 V HA 0.307 4.427 4.120 0.000 0.000 0.299 74 V C -0.055 176.031 176.094 -0.013 0.000 1.034 74 V CA -0.690 61.599 62.300 -0.019 0.000 0.863 74 V CB 1.604 33.413 31.823 -0.024 0.000 0.999 74 V HN 0.707 nan 8.190 nan 0.000 0.423 75 V N 3.644 123.551 119.914 -0.013 0.000 2.585 75 V HA 0.244 4.364 4.120 0.000 0.000 0.296 75 V C 0.269 176.368 176.094 0.010 0.000 1.035 75 V CA 0.141 62.438 62.300 -0.005 0.000 1.084 75 V CB 1.015 32.831 31.823 -0.012 0.000 0.953 75 V HN 1.056 nan 8.190 nan 0.000 0.483 76 C N 4.984 124.303 119.300 0.032 0.000 2.752 76 C HA 0.454 4.914 4.460 0.000 0.000 0.360 76 C C -0.898 174.135 174.990 0.070 0.000 1.081 76 C CA -0.911 58.129 59.018 0.037 0.000 1.272 76 C CB 1.244 28.996 27.740 0.021 0.000 1.754 76 C HN 0.949 nan 8.230 nan 0.000 0.483 77 D N 3.342 123.777 120.400 0.060 0.000 2.347 77 D HA 0.235 4.875 4.640 0.000 0.000 0.235 77 D C 1.204 177.522 176.300 0.030 0.000 1.149 77 D CA -0.165 53.871 54.000 0.061 0.000 0.850 77 D CB 1.587 42.413 40.800 0.043 0.000 1.061 77 D HN 0.692 nan 8.370 nan 0.000 0.487 78 V N 2.004 121.935 119.914 0.029 0.000 3.305 78 V HA -0.051 4.069 4.120 0.000 0.000 0.269 78 V C 1.639 177.731 176.094 -0.003 0.000 1.157 78 V CA 1.542 63.850 62.300 0.012 0.000 1.157 78 V CB -1.289 30.542 31.823 0.014 0.000 0.772 78 V HN 0.651 nan 8.190 nan 0.000 0.498 79 T N -2.491 112.056 114.554 -0.010 0.000 3.148 79 T HA 0.107 4.457 4.350 0.000 0.000 0.253 79 T C 0.925 175.619 174.700 -0.009 0.000 1.134 79 T CA 0.777 62.867 62.100 -0.016 0.000 1.051 79 T CB -0.235 68.617 68.868 -0.026 0.000 0.959 79 T HN 0.592 nan 8.240 nan 0.000 0.525 80 S N 0.265 115.963 115.700 -0.003 0.000 2.498 80 S HA 0.376 4.846 4.470 0.000 0.000 0.324 80 S C 1.127 175.726 174.600 -0.001 0.000 1.071 80 S CA -0.603 57.596 58.200 -0.001 0.000 1.113 80 S CB 1.146 64.346 63.200 0.001 0.000 0.976 80 S HN 0.258 nan 8.310 nan 0.000 0.462 81 T N 4.271 118.824 114.554 -0.002 0.000 2.720 81 T HA -0.091 4.259 4.350 0.000 0.000 0.268 81 T C 2.315 177.013 174.700 -0.004 0.000 1.037 81 T CA 2.204 64.303 62.100 -0.003 0.000 1.144 81 T CB -0.597 68.270 68.868 -0.002 0.000 0.864 81 T HN 0.883 nan 8.240 nan 0.000 0.444 82 E N 1.198 121.396 120.200 -0.004 0.000 2.051 82 E HA 0.007 4.357 4.350 0.000 0.000 0.192 82 E C 2.362 178.958 176.600 -0.006 0.000 0.991 82 E CA 1.605 58.002 56.400 -0.005 0.000 0.799 82 E CB -1.160 28.538 29.700 -0.004 0.000 0.748 82 E HN 0.629 nan 8.360 nan 0.000 0.449 83 A N 0.217 123.035 122.820 -0.003 0.000 1.933 83 A HA 0.054 4.374 4.320 0.000 0.000 0.218 83 A C 2.721 180.302 177.584 -0.005 0.000 1.175 83 A CA 1.730 53.766 52.037 -0.002 0.000 0.628 83 A CB -0.439 18.565 19.000 0.006 0.000 0.814 83 A HN 0.442 nan 8.150 nan 0.000 0.444 84 V N 0.597 120.508 119.914 -0.005 0.000 2.307 84 V HA -0.223 3.897 4.120 0.000 0.000 0.245 84 V C 2.164 178.248 176.094 -0.016 0.000 1.045 84 V CA 2.214 64.509 62.300 -0.007 0.000 1.024 84 V CB -0.825 30.995 31.823 -0.003 0.000 0.651 84 V HN 0.486 nan 8.190 nan 0.000 0.449 85 D N 0.801 121.192 120.400 -0.016 0.000 2.116 85 D HA -0.168 4.472 4.640 0.000 0.000 0.193 85 D C 2.152 178.434 176.300 -0.030 0.000 0.998 85 D CA 1.839 55.826 54.000 -0.022 0.000 0.836 85 D CB -0.350 40.440 40.800 -0.016 0.000 0.951 85 D HN 0.464 nan 8.370 nan 0.000 0.449 86 A N 0.345 123.150 122.820 -0.025 0.000 2.014 86 A HA -0.049 4.271 4.320 0.000 0.000 0.218 86 A C 2.068 179.629 177.584 -0.038 0.000 1.163 86 A CA 0.529 52.548 52.037 -0.029 0.000 0.652 86 A CB -0.489 18.499 19.000 -0.021 0.000 0.808 86 A HN 0.224 nan 8.150 nan 0.000 0.449 87 L N -0.225 120.977 121.223 -0.034 0.000 1.990 87 L HA -0.184 4.156 4.340 0.000 0.000 0.213 87 L C 2.054 178.882 176.870 -0.070 0.000 1.072 87 L CA 2.021 56.837 54.840 -0.040 0.000 0.755 87 L CB -0.565 41.478 42.059 -0.026 0.000 0.889 87 L HN 0.287 nan 8.230 nan 0.000 0.432 88 I N -0.403 120.117 120.570 -0.083 0.000 2.179 88 I HA -0.252 3.918 4.170 0.000 0.000 0.242 88 I C 2.439 178.451 176.117 -0.175 0.000 1.088 88 I CA 1.878 63.092 61.300 -0.144 0.000 1.357 88 I CB -1.223 36.696 38.000 -0.135 0.000 1.051 88 I HN 0.285 nan 8.210 nan 0.000 0.409 89 T N 0.165 114.650 114.554 -0.114 0.000 2.665 89 T HA -0.270 4.080 4.350 0.000 0.000 0.268 89 T C 1.860 176.504 174.700 -0.092 0.000 1.035 89 T CA 1.638 63.682 62.100 -0.093 0.000 1.151 89 T CB -0.338 68.498 68.868 -0.053 0.000 0.862 89 T HN 0.442 nan 8.240 nan 0.000 0.438 90 Q N 0.185 119.939 119.800 -0.077 0.000 2.119 90 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 90 Q C 2.667 178.619 176.000 -0.080 0.000 0.972 90 Q CA 1.403 57.168 55.803 -0.064 0.000 0.847 90 Q CB -0.419 28.290 28.738 -0.048 0.000 0.903 90 Q HN 0.457 nan 8.270 nan 0.000 0.433 91 T N 0.727 115.217 114.554 -0.107 0.000 2.652 91 T HA -0.140 4.210 4.350 0.000 0.000 0.267 91 T C 2.031 176.641 174.700 -0.150 0.000 1.039 91 T CA 1.493 63.518 62.100 -0.125 0.000 1.153 91 T CB -0.269 68.508 68.868 -0.151 0.000 0.863 91 T HN 0.062 nan 8.240 nan 0.000 0.428 92 V N 1.189 120.974 119.914 -0.215 0.000 2.407 92 V HA -0.139 3.981 4.120 0.000 0.000 0.248 92 V C 2.498 178.535 176.094 -0.095 0.000 1.055 92 V CA 1.901 64.074 62.300 -0.213 0.000 1.049 92 V CB -0.582 31.059 31.823 -0.303 0.000 0.662 92 V HN 0.454 nan 8.190 nan 0.000 0.455 93 E N 0.653 120.807 120.200 -0.077 0.000 2.028 93 E HA -0.188 4.162 4.350 0.000 0.000 0.191 93 E C 2.216 178.793 176.600 -0.037 0.000 0.988 93 E CA 1.502 57.876 56.400 -0.043 0.000 0.799 93 E CB -0.144 29.533 29.700 -0.038 0.000 0.755 93 E HN 0.520 nan 8.360 nan 0.000 0.447 94 K N -0.579 119.795 120.400 -0.044 0.000 2.062 94 K HA 0.041 4.361 4.320 0.000 0.000 0.205 94 K C 1.900 178.481 176.600 -0.032 0.000 1.051 94 K CA 1.102 57.369 56.287 -0.034 0.000 0.941 94 K CB 0.046 32.526 32.500 -0.034 0.000 0.719 94 K HN 0.164 nan 8.250 nan 0.000 0.440 95 A N -0.427 122.366 122.820 -0.044 0.000 2.169 95 A HA 0.307 4.627 4.320 0.000 0.000 0.210 95 A C 1.487 179.053 177.584 -0.029 0.000 1.168 95 A CA 0.921 52.937 52.037 -0.036 0.000 0.813 95 A CB 0.268 19.242 19.000 -0.042 0.000 0.861 95 A HN 0.394 nan 8.150 nan 0.000 0.481 96 G N -0.459 108.323 108.800 -0.030 0.000 2.349 96 G HA2 -0.196 3.764 3.960 0.000 0.000 0.213 96 G HA3 -0.196 3.764 3.960 0.000 0.000 0.213 96 G C 0.342 175.250 174.900 0.014 0.000 1.044 96 G CA 0.382 45.478 45.100 -0.006 0.000 0.633 96 G HN 1.300 nan 8.290 nan 0.000 0.506 97 R N -1.473 119.019 120.500 -0.015 0.000 2.764 97 R HA 0.748 5.088 4.340 0.000 0.000 0.276 97 R C -2.181 174.060 176.300 -0.098 0.000 1.021 97 R CA -0.929 55.196 56.100 0.041 0.000 0.870 97 R CB 0.847 31.220 30.300 0.120 0.000 1.293 97 R HN 0.884 nan 8.270 nan 0.000 0.469 98 L N 0.901 122.056 121.223 -0.114 0.000 2.385 98 L HA 0.498 4.838 4.340 0.000 0.000 0.273 98 L C -0.770 176.254 176.870 0.256 0.000 0.990 98 L CA -0.072 54.690 54.840 -0.130 0.000 0.821 98 L CB 2.071 43.800 42.059 -0.550 0.000 1.279 98 L HN 0.810 nan 8.230 nan 0.000 0.412 99 D N 2.920 123.479 120.400 0.265 0.000 2.597 99 D HA 0.204 4.844 4.640 0.000 0.000 0.261 99 D C -0.423 176.117 176.300 0.400 0.000 1.023 99 D CA 0.821 55.066 54.000 0.408 0.000 0.927 99 D CB 1.232 42.156 40.800 0.207 0.000 1.168 99 D HN 0.281 nan 8.370 nan 0.000 0.491 100 V N 2.168 122.234 119.914 0.253 0.000 2.638 100 V HA 0.328 4.448 4.120 0.000 0.000 0.306 100 V C -0.942 175.244 176.094 0.154 0.000 1.052 100 V CA -0.913 61.500 62.300 0.188 0.000 0.885 100 V CB 2.708 34.597 31.823 0.109 0.000 0.999 100 V HN -0.012 nan 8.190 nan 0.000 0.424 101 L N 6.229 127.547 121.223 0.158 0.000 2.322 101 L HA 0.800 5.140 4.340 0.000 0.000 0.281 101 L C -0.695 176.220 176.870 0.074 0.000 1.014 101 L CA -0.071 54.833 54.840 0.107 0.000 0.815 101 L CB 1.868 44.003 42.059 0.127 0.000 1.247 101 L HN 0.443 nan 8.230 nan 0.000 0.421 102 V N 5.000 124.947 119.914 0.054 0.000 2.357 102 V HA 0.452 4.572 4.120 0.000 0.000 0.284 102 V C -0.244 175.870 176.094 0.033 0.000 1.018 102 V CA -0.688 61.638 62.300 0.042 0.000 0.841 102 V CB 1.247 33.095 31.823 0.042 0.000 0.991 102 V HN 0.722 nan 8.190 nan 0.000 0.437 103 N N 4.542 123.257 118.700 0.025 0.000 2.719 103 N HA 0.234 4.974 4.740 0.000 0.000 0.243 103 N C 0.545 176.059 175.510 0.007 0.000 1.104 103 N CA -0.054 53.005 53.050 0.015 0.000 0.981 103 N CB 0.849 39.341 38.487 0.008 0.000 1.290 103 N HN 0.537 nan 8.380 nan 0.000 0.513 104 N N 0.562 119.271 118.700 0.015 0.000 2.415 104 N HA 0.028 4.768 4.740 0.000 0.000 0.174 104 N C 0.550 176.070 175.510 0.016 0.000 1.048 104 N CA 0.005 53.064 53.050 0.016 0.000 0.895 104 N CB 0.175 38.678 38.487 0.026 0.000 1.036 104 N HN 0.449 nan 8.380 nan 0.000 0.449 105 A N 0.570 123.401 122.820 0.018 0.000 2.613 105 A HA 0.427 4.747 4.320 0.000 0.000 0.230 105 A C 0.786 178.375 177.584 0.008 0.000 1.051 105 A CA 0.945 52.994 52.037 0.020 0.000 0.754 105 A CB -0.210 18.800 19.000 0.017 0.000 0.979 105 A HN 0.289 nan 8.150 nan 0.000 0.510 106 G N -0.529 108.285 108.800 0.023 0.000 2.616 106 G HA2 0.606 4.566 3.960 0.000 0.000 0.294 106 G HA3 0.606 4.566 3.960 0.000 0.000 0.294 106 G C -1.744 173.191 174.900 0.060 0.000 1.489 106 G CA -0.351 44.777 45.100 0.047 0.000 0.836 106 G HN 1.646 nan 8.290 nan 0.000 0.527 107 L N 1.112 122.384 121.223 0.082 0.000 2.470 107 L HA 0.850 5.191 4.340 0.000 0.000 0.268 107 L C 0.382 177.249 176.870 -0.005 0.000 0.964 107 L CA 0.155 54.998 54.840 0.005 0.000 0.839 107 L CB 1.814 43.840 42.059 -0.055 0.000 1.276 107 L HN 1.035 nan 8.230 nan 0.000 0.403 108 G N 1.777 110.448 108.800 -0.215 0.000 2.795 108 G HA2 0.860 4.820 3.960 0.000 0.000 0.267 108 G HA3 0.860 4.820 3.960 0.000 0.000 0.267 108 G C -0.567 174.115 174.900 -0.362 0.000 1.362 108 G CA -0.378 44.442 45.100 -0.468 0.000 1.048 108 G HN 1.103 nan 8.290 nan 0.000 0.547 109 G N -2.071 106.530 108.800 -0.332 0.000 2.495 109 G HA2 0.492 4.452 3.960 0.000 0.000 0.294 109 G HA3 0.492 4.452 3.960 0.000 0.000 0.294 109 G C -1.776 173.189 174.900 0.108 0.000 1.397 109 G CA -0.460 44.591 45.100 -0.082 0.000 0.790 109 G HN 0.640 nan 8.290 nan 0.000 0.486 110 Q N 0.138 120.036 119.800 0.163 0.000 2.589 110 Q HA 0.589 4.929 4.340 0.000 0.000 0.245 110 Q C -1.569 174.511 176.000 0.134 0.000 0.931 110 Q CA -0.417 55.472 55.803 0.143 0.000 0.730 110 Q CB 1.303 30.080 28.738 0.066 0.000 1.315 110 Q HN 0.517 nan 8.270 nan 0.000 0.469 111 T N 4.269 118.885 114.554 0.104 0.000 3.237 111 T HA 0.377 4.727 4.350 0.000 0.000 0.319 111 T C -2.805 171.874 174.700 -0.036 0.000 1.037 111 T CA -1.058 61.061 62.100 0.032 0.000 1.048 111 T CB 1.720 70.608 68.868 0.033 0.000 1.081 111 T HN 0.335 nan 8.240 nan 0.000 0.455 112 P HA 0.142 nan 4.420 nan 0.000 0.269 112 P C 1.197 178.460 177.300 -0.063 0.000 1.209 112 P CA -0.345 62.739 63.100 -0.026 0.000 0.776 112 P CB 0.612 32.337 31.700 0.042 0.000 0.876 113 V N 3.114 122.972 119.914 -0.094 0.000 2.317 113 V HA -0.252 3.868 4.120 0.000 0.000 0.251 113 V C 2.280 178.326 176.094 -0.080 0.000 1.065 113 V CA 2.629 64.873 62.300 -0.093 0.000 1.049 113 V CB -1.277 30.482 31.823 -0.107 0.000 0.651 113 V HN 0.544 nan 8.190 nan 0.000 0.450 114 V N -1.866 118.010 119.914 -0.062 0.000 2.720 114 V HA -0.169 3.951 4.120 0.000 0.000 0.256 114 V C 1.631 177.707 176.094 -0.029 0.000 1.082 114 V CA 2.253 64.527 62.300 -0.044 0.000 1.101 114 V CB -0.695 31.111 31.823 -0.027 0.000 0.693 114 V HN 0.518 nan 8.190 nan 0.000 0.479 115 D N -0.671 119.718 120.400 -0.019 0.000 2.369 115 D HA 0.268 4.908 4.640 0.000 0.000 0.211 115 D C 0.816 177.117 176.300 0.001 0.000 1.077 115 D CA -0.048 53.951 54.000 -0.002 0.000 0.842 115 D CB 0.294 41.103 40.800 0.015 0.000 0.947 115 D HN 0.484 nan 8.370 nan 0.000 0.509 116 M N 2.013 121.604 119.600 -0.015 0.000 2.252 116 M HA 0.029 4.509 4.480 0.000 0.000 0.348 116 M C 0.253 176.567 176.300 0.023 0.000 1.334 116 M CA 0.134 55.441 55.300 0.011 0.000 1.071 116 M CB 0.483 33.076 32.600 -0.012 0.000 1.763 116 M HN -0.061 nan 8.290 nan 0.000 0.452 117 T N 0.737 115.334 114.554 0.072 0.000 2.907 117 T HA 0.374 4.724 4.350 0.000 0.000 0.284 117 T C 0.571 175.339 174.700 0.113 0.000 1.004 117 T CA -0.939 61.201 62.100 0.067 0.000 1.063 117 T CB 0.950 69.858 68.868 0.066 0.000 0.992 117 T HN 0.661 nan 8.240 nan 0.000 0.483 118 D N 1.233 121.678 120.400 0.074 0.000 2.149 118 D HA -0.081 4.559 4.640 0.000 0.000 0.198 118 D C 1.823 178.228 176.300 0.174 0.000 0.990 118 D CA 1.341 55.406 54.000 0.109 0.000 0.839 118 D CB -0.067 40.763 40.800 0.050 0.000 0.948 118 D HN 0.740 nan 8.370 nan 0.000 0.460 119 E N 0.506 120.778 120.200 0.120 0.000 2.077 119 E HA -0.136 4.214 4.350 0.000 0.000 0.193 119 E C 1.922 178.596 176.600 0.124 0.000 0.989 119 E CA 0.803 57.264 56.400 0.102 0.000 0.800 119 E CB -0.103 29.636 29.700 0.065 0.000 0.746 119 E HN 0.396 nan 8.360 nan 0.000 0.452 120 E N -0.325 119.970 120.200 0.157 0.000 2.072 120 E HA -0.160 4.190 4.350 0.000 0.000 0.190 120 E C 1.689 178.430 176.600 0.235 0.000 0.982 120 E CA 0.612 57.115 56.400 0.171 0.000 0.803 120 E CB -0.184 29.638 29.700 0.204 0.000 0.755 120 E HN 0.412 nan 8.360 nan 0.000 0.453 121 W N 2.107 123.481 121.300 0.123 0.000 2.333 121 W HA -0.229 4.431 4.660 -0.000 0.000 0.316 121 W C 1.273 177.839 176.519 0.079 0.000 1.215 121 W CA 1.846 59.269 57.345 0.130 0.000 1.278 121 W CB -0.343 29.161 29.460 0.073 0.000 1.154 121 W HN 0.112 nan 8.180 nan 0.000 0.486 122 D N -0.318 120.227 120.400 0.242 0.000 2.117 122 D HA -0.177 4.463 4.640 0.000 0.000 0.198 122 D C 2.228 178.530 176.300 0.003 0.000 0.982 122 D CA 1.446 55.515 54.000 0.116 0.000 0.828 122 D CB -0.495 40.391 40.800 0.144 0.000 0.967 122 D HN 0.200 nan 8.370 nan 0.000 0.464 123 R N 0.602 121.110 120.500 0.013 0.000 2.083 123 R HA -0.119 4.221 4.340 0.000 0.000 0.237 123 R C 2.191 178.442 176.300 -0.082 0.000 1.137 123 R CA 1.066 57.149 56.100 -0.028 0.000 0.951 123 R CB -0.293 29.998 30.300 -0.015 0.000 0.851 123 R HN 0.008 nan 8.270 nan 0.000 0.434 124 V N 1.085 120.925 119.914 -0.124 0.000 2.295 124 V HA -0.249 3.871 4.120 0.000 0.000 0.246 124 V C 2.245 178.208 176.094 -0.217 0.000 1.049 124 V CA 1.454 63.636 62.300 -0.197 0.000 1.024 124 V CB -0.401 31.222 31.823 -0.333 0.000 0.648 124 V HN 0.262 nan 8.190 nan 0.000 0.447 125 L N 0.343 121.397 121.223 -0.282 0.000 2.046 125 L HA -0.142 4.198 4.340 0.000 0.000 0.208 125 L C 2.266 179.050 176.870 -0.144 0.000 1.077 125 L CA 1.891 56.577 54.840 -0.257 0.000 0.747 125 L CB -1.250 40.637 42.059 -0.286 0.000 0.896 125 L HN 0.373 nan 8.230 nan 0.000 0.432 126 N N -0.541 118.098 118.700 -0.101 0.000 2.120 126 N HA -0.147 4.593 4.740 0.000 0.000 0.188 126 N C 1.751 177.222 175.510 -0.065 0.000 1.024 126 N CA 1.448 54.459 53.050 -0.064 0.000 0.852 126 N CB -0.040 38.423 38.487 -0.041 0.000 1.003 126 N HN 0.149 nan 8.380 nan 0.000 0.424 127 V N -0.629 119.241 119.914 -0.074 0.000 2.535 127 V HA -0.052 4.068 4.120 0.000 0.000 0.246 127 V C 1.918 177.973 176.094 -0.064 0.000 1.045 127 V CA 1.759 64.023 62.300 -0.061 0.000 1.058 127 V CB -0.440 31.346 31.823 -0.061 0.000 0.689 127 V HN 0.359 nan 8.190 nan 0.000 0.461 128 T N -0.226 114.272 114.554 -0.094 0.000 3.010 128 T HA 0.071 4.421 4.350 0.000 0.000 0.252 128 T C 1.586 176.205 174.700 -0.134 0.000 1.047 128 T CA 1.203 63.233 62.100 -0.118 0.000 1.140 128 T CB 0.214 68.979 68.868 -0.173 0.000 0.885 128 T HN 0.278 nan 8.240 nan 0.000 0.464 129 L N 0.223 121.368 121.223 -0.130 0.000 2.435 129 L HA 0.327 4.667 4.340 0.000 0.000 0.195 129 L C 2.293 179.119 176.870 -0.073 0.000 1.072 129 L CA 1.332 56.103 54.840 -0.114 0.000 0.833 129 L CB -0.779 41.202 42.059 -0.130 0.000 1.081 129 L HN 0.002 nan 8.230 nan 0.000 0.485 130 T N -0.086 114.430 114.554 -0.064 0.000 2.867 130 T HA -0.134 4.216 4.350 0.000 0.000 0.268 130 T C 2.008 176.691 174.700 -0.029 0.000 1.057 130 T CA 1.514 63.591 62.100 -0.038 0.000 1.136 130 T CB -0.477 68.373 68.868 -0.030 0.000 0.874 130 T HN 0.632 nan 8.240 nan 0.000 0.466 131 S N 1.592 117.272 115.700 -0.033 0.000 2.383 131 S HA -0.123 4.347 4.470 0.000 0.000 0.229 131 S C 2.140 176.731 174.600 -0.016 0.000 1.030 131 S CA 1.178 59.365 58.200 -0.021 0.000 1.002 131 S CB -1.018 62.169 63.200 -0.022 0.000 0.829 131 S HN 0.335 nan 8.310 nan 0.000 0.467 132 V N 2.153 122.052 119.914 -0.025 0.000 2.427 132 V HA -0.115 4.005 4.120 0.000 0.000 0.248 132 V C 2.717 178.808 176.094 -0.006 0.000 1.051 132 V CA 1.940 64.229 62.300 -0.018 0.000 1.048 132 V CB -0.855 30.947 31.823 -0.035 0.000 0.666 132 V HN 0.530 nan 8.190 nan 0.000 0.456 133 M N 0.350 119.944 119.600 -0.010 0.000 2.086 133 M HA -0.178 4.302 4.480 0.000 0.000 0.261 133 M C 2.412 178.717 176.300 0.009 0.000 1.067 133 M CA 1.926 57.227 55.300 0.001 0.000 1.116 133 M CB -0.754 31.844 32.600 -0.003 0.000 1.348 133 M HN 0.252 nan 8.290 nan 0.000 0.407 134 R N -0.141 120.361 120.500 0.003 0.000 2.083 134 R HA -0.144 4.196 4.340 0.000 0.000 0.237 134 R C 2.289 178.594 176.300 0.009 0.000 1.137 134 R CA 1.877 57.979 56.100 0.004 0.000 0.951 134 R CB -0.732 29.567 30.300 -0.001 0.000 0.851 134 R HN 0.552 nan 8.270 nan 0.000 0.434 135 A N 0.264 123.090 122.820 0.011 0.000 1.898 135 A HA -0.127 4.193 4.320 0.000 0.000 0.216 135 A C 2.184 179.791 177.584 0.038 0.000 1.181 135 A CA 1.846 53.894 52.037 0.018 0.000 0.620 135 A CB -0.676 18.334 19.000 0.017 0.000 0.819 135 A HN 0.300 nan 8.150 nan 0.000 0.442 136 T N -0.727 113.853 114.554 0.043 0.000 2.777 136 T HA -0.118 4.232 4.350 0.000 0.000 0.266 136 T C 2.052 176.797 174.700 0.075 0.000 1.040 136 T CA 1.407 63.549 62.100 0.069 0.000 1.141 136 T CB -0.220 68.681 68.868 0.056 0.000 0.868 136 T HN 0.607 nan 8.240 nan 0.000 0.444 137 R N 1.248 121.776 120.500 0.047 0.000 2.070 137 R HA -0.050 4.290 4.340 0.000 0.000 0.233 137 R C 2.627 178.941 176.300 0.024 0.000 1.137 137 R CA 1.573 57.695 56.100 0.036 0.000 0.945 137 R CB -0.591 29.722 30.300 0.022 0.000 0.845 137 R HN 0.330 nan 8.270 nan 0.000 0.430 138 A N 0.802 123.632 122.820 0.016 0.000 1.917 138 A HA -0.168 4.152 4.320 0.000 0.000 0.219 138 A C 2.408 179.997 177.584 0.009 0.000 1.182 138 A CA 2.003 54.040 52.037 0.001 0.000 0.633 138 A CB -0.928 18.065 19.000 -0.012 0.000 0.819 138 A HN 0.613 nan 8.150 nan 0.000 0.448 139 A N -0.546 122.302 122.820 0.045 0.000 1.898 139 A HA 0.040 4.360 4.320 0.000 0.000 0.216 139 A C 2.160 179.864 177.584 0.201 0.000 1.181 139 A CA 1.371 53.461 52.037 0.088 0.000 0.620 139 A CB -0.536 18.586 19.000 0.202 0.000 0.819 139 A HN 0.464 nan 8.150 nan 0.000 0.442 140 L N -1.063 120.276 121.223 0.194 0.000 2.141 140 L HA -0.155 4.185 4.340 0.000 0.000 0.209 140 L C 2.837 179.624 176.870 -0.138 0.000 1.094 140 L CA 1.083 56.009 54.840 0.142 0.000 0.763 140 L CB -0.476 41.666 42.059 0.139 0.000 0.908 140 L HN 0.386 nan 8.230 nan 0.000 0.437 141 R N -0.915 119.523 120.500 -0.104 0.000 2.081 141 R HA -0.228 4.112 4.340 0.000 0.000 0.235 141 R C 2.291 178.501 176.300 -0.149 0.000 1.131 141 R CA 1.865 57.869 56.100 -0.160 0.000 0.960 141 R CB -0.555 29.696 30.300 -0.081 0.000 0.856 141 R HN 0.294 nan 8.270 nan 0.000 0.436 142 Y N 0.809 120.977 120.300 -0.220 0.000 2.089 142 Y HA -0.240 4.310 4.550 0.000 0.000 0.282 142 Y C 1.883 177.607 175.900 -0.294 0.000 1.139 142 Y CA 1.487 59.417 58.100 -0.283 0.000 1.123 142 Y CB -0.568 37.658 38.460 -0.390 0.000 0.980 142 Y HN -0.137 nan 8.280 nan 0.000 0.493 143 F N 0.749 120.501 119.950 -0.329 0.000 2.161 143 F HA -0.195 4.332 4.527 0.000 0.000 0.300 143 F C 2.777 178.323 175.800 -0.424 0.000 1.089 143 F CA 1.984 59.724 58.000 -0.433 0.000 1.282 143 F CB -0.869 38.056 39.000 -0.125 0.000 1.010 143 F HN 0.036 nan 8.300 nan 0.000 0.485 144 R N 0.435 120.712 120.500 -0.372 0.000 2.091 144 R HA -0.126 4.214 4.340 0.000 0.000 0.238 144 R C 2.202 178.349 176.300 -0.256 0.000 1.136 144 R CA 1.524 57.329 56.100 -0.492 0.000 0.959 144 R CB -0.882 28.851 30.300 -0.944 0.000 0.856 144 R HN 0.342 nan 8.270 nan 0.000 0.437 145 G N 0.341 108.963 108.800 -0.298 0.000 3.026 145 G HA2 0.140 4.100 3.960 0.000 0.000 0.208 145 G HA3 0.140 4.100 3.960 0.000 0.000 0.208 145 G C 0.034 174.780 174.900 -0.257 0.000 1.169 145 G CA 0.472 45.432 45.100 -0.234 0.000 0.788 145 G HN 0.245 nan 8.290 nan 0.000 0.533 146 V N -4.170 115.545 119.914 -0.332 0.000 3.040 146 V HA 0.600 4.720 4.120 0.000 0.000 0.312 146 V C -1.212 174.777 176.094 -0.175 0.000 1.115 146 V CA -1.291 60.838 62.300 -0.286 0.000 0.998 146 V CB 2.416 33.955 31.823 -0.475 0.000 1.042 146 V HN -0.149 nan 8.190 nan 0.000 0.433 147 D N 1.974 122.335 120.400 -0.065 0.000 3.133 147 D HA 0.384 5.024 4.640 0.000 0.000 0.288 147 D C -0.407 175.947 176.300 0.089 0.000 1.346 147 D CA 0.338 54.340 54.000 0.004 0.000 0.934 147 D CB -0.283 40.533 40.800 0.026 0.000 1.042 147 D HN 1.032 nan 8.370 nan 0.000 0.506 148 H N -3.014 116.083 119.070 0.046 0.000 3.016 148 H HA 0.718 5.274 4.556 0.000 0.000 0.362 148 H C 0.076 175.481 175.328 0.128 0.000 1.233 148 H CA -1.156 54.940 56.048 0.079 0.000 1.124 148 H CB 1.010 30.830 29.762 0.097 0.000 1.850 148 H HN -0.052 nan 8.280 nan 0.000 0.549 149 G N -0.540 108.366 108.800 0.178 0.000 2.702 149 G HA2 0.677 4.637 3.960 0.000 0.000 0.254 149 G HA3 0.677 4.637 3.960 0.000 0.000 0.254 149 G C -0.291 174.626 174.900 0.029 0.000 1.380 149 G CA -0.637 44.458 45.100 -0.008 0.000 1.042 149 G HN 1.112 nan 8.290 nan 0.000 0.557 150 G N -2.885 105.694 108.800 -0.367 0.000 2.428 150 G HA2 0.543 4.503 3.960 0.000 0.000 0.305 150 G HA3 0.543 4.503 3.960 0.000 0.000 0.305 150 G C -2.068 172.634 174.900 -0.330 0.000 1.260 150 G CA 0.105 45.040 45.100 -0.275 0.000 0.853 150 G HN 1.254 nan 8.290 nan 0.000 0.480 151 V N 0.294 120.111 119.914 -0.163 0.000 2.932 151 V HA 0.596 4.716 4.120 0.000 0.000 0.307 151 V C -0.699 175.389 176.094 -0.009 0.000 1.147 151 V CA -0.509 61.734 62.300 -0.096 0.000 0.951 151 V CB 1.844 33.640 31.823 -0.044 0.000 1.031 151 V HN 0.711 nan 8.190 nan 0.000 0.426 152 I N 3.254 123.815 120.570 -0.015 0.000 2.530 152 I HA 0.659 4.829 4.170 0.000 0.000 0.297 152 I C -0.950 175.173 176.117 0.010 0.000 1.011 152 I CA -1.021 60.300 61.300 0.034 0.000 1.107 152 I CB 2.264 40.294 38.000 0.050 0.000 1.285 152 I HN 0.295 nan 8.210 nan 0.000 0.436 153 V N 5.280 125.207 119.914 0.022 0.000 2.443 153 V HA 0.381 4.501 4.120 0.000 0.000 0.293 153 V C -0.304 175.797 176.094 0.012 0.000 1.021 153 V CA -0.877 61.430 62.300 0.012 0.000 0.848 153 V CB 1.387 33.222 31.823 0.020 0.000 0.998 153 V HN 0.648 nan 8.190 nan 0.000 0.424 154 N N 3.112 121.812 118.700 -0.000 0.000 2.476 154 N HA 0.349 5.089 4.740 0.000 0.000 0.275 154 N C -0.530 174.968 175.510 -0.021 0.000 1.190 154 N CA -0.501 52.541 53.050 -0.014 0.000 0.977 154 N CB 1.117 39.587 38.487 -0.029 0.000 1.200 154 N HN 0.669 nan 8.380 nan 0.000 0.515 155 N N -0.155 118.524 118.700 -0.036 0.000 2.491 155 N HA 0.474 5.214 4.740 0.000 0.000 0.274 155 N C -0.858 174.599 175.510 -0.087 0.000 1.023 155 N CA -0.475 52.551 53.050 -0.041 0.000 0.902 155 N CB 1.315 39.791 38.487 -0.018 0.000 1.267 155 N HN 0.562 nan 8.380 nan 0.000 0.503 156 A N 2.468 125.215 122.820 -0.122 0.000 3.699 156 A HA 0.806 5.126 4.320 0.000 0.000 0.167 156 A C -0.030 177.429 177.584 -0.209 0.000 1.780 156 A CA -0.016 51.895 52.037 -0.209 0.000 1.483 156 A CB -0.262 18.576 19.000 -0.271 0.000 1.720 156 A HN 0.768 nan 8.150 nan 0.000 0.671 157 S N -3.566 111.964 115.700 -0.284 0.000 2.614 157 S HA 0.227 4.697 4.470 0.000 0.000 0.280 157 S C 0.182 174.606 174.600 -0.294 0.000 1.111 157 S CA 0.187 58.272 58.200 -0.193 0.000 0.847 157 S CB 0.792 63.925 63.200 -0.112 0.000 1.079 157 S HN 1.665 nan 8.310 nan 0.000 0.452 158 V N 3.537 123.379 119.914 -0.119 0.000 2.688 158 V HA -0.061 4.059 4.120 0.000 0.000 0.256 158 V C 1.941 178.021 176.094 -0.023 0.000 1.084 158 V CA 2.304 64.602 62.300 -0.002 0.000 1.103 158 V CB -0.796 31.118 31.823 0.152 0.000 0.688 158 V HN 0.778 nan 8.190 nan 0.000 0.480 159 L N 1.056 122.257 121.223 -0.036 0.000 2.261 159 L HA -0.026 4.314 4.340 0.000 0.000 0.216 159 L C 2.567 179.373 176.870 -0.106 0.000 1.114 159 L CA 2.011 56.856 54.840 0.008 0.000 0.777 159 L CB -1.374 40.768 42.059 0.138 0.000 0.910 159 L HN 0.409 nan 8.230 nan 0.000 0.440 160 G N -1.565 107.044 108.800 -0.318 0.000 2.450 160 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 160 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 160 G C 1.181 175.923 174.900 -0.263 0.000 1.130 160 G CA 0.653 45.504 45.100 -0.415 0.000 0.760 160 G HN 0.420 nan 8.290 nan 0.000 0.557 161 W N -0.190 121.109 121.300 -0.003 0.000 2.842 161 W HA 0.387 5.047 4.660 0.000 0.000 0.267 161 W C 1.377 177.904 176.519 0.014 0.000 1.219 161 W CA -0.823 56.524 57.345 0.004 0.000 1.458 161 W CB -0.077 29.383 29.460 -0.001 0.000 1.006 161 W HN 0.020 nan 8.180 nan 0.000 0.603 162 R N 1.521 122.156 120.500 0.225 0.000 2.390 162 R HA 0.451 4.792 4.340 0.000 0.000 0.291 162 R C -0.101 176.270 176.300 0.118 0.000 1.070 162 R CA -0.049 56.148 56.100 0.161 0.000 1.014 162 R CB 0.954 31.337 30.300 0.138 0.000 1.007 162 R HN -0.174 nan 8.270 nan 0.000 0.466 163 A N 4.285 127.165 122.820 0.101 0.000 2.343 163 A HA 0.174 4.494 4.320 0.000 0.000 0.305 163 A C -0.654 176.983 177.584 0.088 0.000 1.308 163 A CA -0.277 51.810 52.037 0.084 0.000 0.949 163 A CB 0.624 19.665 19.000 0.069 0.000 1.148 163 A HN 0.683 nan 8.150 nan 0.000 0.545 164 Q N 2.025 121.882 119.800 0.095 0.000 2.274 164 Q HA 0.213 4.553 4.340 0.000 0.000 0.268 164 Q C -0.684 175.397 176.000 0.134 0.000 1.015 164 Q CA -0.502 55.370 55.803 0.114 0.000 0.775 164 Q CB 0.779 29.585 28.738 0.114 0.000 1.256 164 Q HN 0.802 nan 8.270 nan 0.000 0.442 165 H N 2.829 121.925 119.070 0.045 0.000 3.094 165 H HA 0.036 4.592 4.556 -0.000 0.000 0.320 165 H C -0.083 175.269 175.328 0.039 0.000 1.000 165 H CA 2.297 58.367 56.048 0.036 0.000 1.413 165 H CB 0.561 30.338 29.762 0.026 0.000 1.405 165 H HN 0.976 nan 8.280 nan 0.000 0.586 166 S N 2.921 118.713 115.700 0.154 0.000 3.018 166 S HA -0.151 4.319 4.470 0.000 0.000 0.274 166 S C 0.700 175.372 174.600 0.119 0.000 1.300 166 S CA 1.060 59.355 58.200 0.158 0.000 1.179 166 S CB -0.808 62.550 63.200 0.264 0.000 1.427 166 S HN 0.822 nan 8.310 nan 0.000 0.668 167 Q N -0.116 119.764 119.800 0.133 0.000 2.141 167 Q HA 0.254 4.594 4.340 0.000 0.000 0.248 167 Q C 1.514 177.668 176.000 0.257 0.000 0.834 167 Q CA 0.662 56.610 55.803 0.241 0.000 1.096 167 Q CB 0.771 29.637 28.738 0.213 0.000 1.189 167 Q HN 0.711 nan 8.270 nan 0.000 0.471 168 S N 0.738 116.516 115.700 0.130 0.000 2.382 168 S HA -0.224 4.246 4.470 0.000 0.000 0.228 168 S C 1.766 176.506 174.600 0.233 0.000 1.027 168 S CA 1.741 60.055 58.200 0.189 0.000 0.991 168 S CB -0.458 62.858 63.200 0.193 0.000 0.823 168 S HN 0.560 nan 8.310 nan 0.000 0.469 169 H N 0.024 119.131 119.070 0.062 0.000 2.326 169 H HA 0.011 4.567 4.556 0.000 0.000 0.301 169 H C 1.974 177.113 175.328 -0.314 0.000 1.081 169 H CA 1.435 57.198 56.048 -0.475 0.000 1.334 169 H CB -1.578 27.969 29.762 -0.359 0.000 1.385 169 H HN 0.529 nan 8.280 nan 0.000 0.504 170 Y N 1.783 122.113 120.300 0.051 0.000 2.163 170 Y HA -0.027 4.523 4.550 -0.000 0.000 0.288 170 Y C 2.867 178.706 175.900 -0.102 0.000 1.136 170 Y CA 1.565 59.580 58.100 -0.141 0.000 1.147 170 Y CB -0.754 37.631 38.460 -0.124 0.000 0.987 170 Y HN 0.301 nan 8.280 nan 0.000 0.509 171 A N 0.583 123.440 122.820 0.061 0.000 1.865 171 A HA -0.217 4.103 4.320 0.000 0.000 0.217 171 A C 2.463 179.978 177.584 -0.116 0.000 1.191 171 A CA 2.380 54.391 52.037 -0.043 0.000 0.623 171 A CB -1.640 17.397 19.000 0.062 0.000 0.826 171 A HN 0.601 nan 8.150 nan 0.000 0.444 172 A N -0.237 122.538 122.820 -0.075 0.000 1.892 172 A HA 0.066 4.386 4.320 0.000 0.000 0.218 172 A C 2.549 180.026 177.584 -0.177 0.000 1.188 172 A CA 2.572 54.560 52.037 -0.083 0.000 0.631 172 A CB -1.171 17.818 19.000 -0.019 0.000 0.822 172 A HN 1.205 nan 8.150 nan 0.000 0.447 173 A N -0.682 121.970 122.820 -0.279 0.000 1.908 173 A HA -0.164 4.156 4.320 0.000 0.000 0.218 173 A C 2.127 179.525 177.584 -0.310 0.000 1.181 173 A CA 1.882 53.740 52.037 -0.299 0.000 0.627 173 A CB -0.334 18.459 19.000 -0.345 0.000 0.818 173 A HN 0.382 nan 8.150 nan 0.000 0.445 174 K N -0.372 119.783 120.400 -0.408 0.000 2.116 174 K HA 0.099 4.419 4.320 0.000 0.000 0.203 174 K C 2.285 178.688 176.600 -0.328 0.000 1.052 174 K CA 1.113 57.147 56.287 -0.422 0.000 0.952 174 K CB -0.729 31.430 32.500 -0.569 0.000 0.729 174 K HN 0.429 nan 8.250 nan 0.000 0.446 175 A N 1.278 123.933 122.820 -0.275 0.000 1.908 175 A HA -0.119 4.201 4.320 0.000 0.000 0.218 175 A C 2.450 179.948 177.584 -0.144 0.000 1.181 175 A CA 2.184 54.097 52.037 -0.205 0.000 0.627 175 A CB -1.135 17.794 19.000 -0.119 0.000 0.818 175 A HN 0.379 nan 8.150 nan 0.000 0.445 176 G N -0.693 108.027 108.800 -0.133 0.000 2.418 176 G HA2 -0.101 3.859 3.960 0.000 0.000 0.217 176 G HA3 -0.101 3.859 3.960 0.000 0.000 0.217 176 G C 1.501 176.340 174.900 -0.102 0.000 1.158 176 G CA 1.150 46.192 45.100 -0.096 0.000 0.771 176 G HN 0.322 nan 8.290 nan 0.000 0.545 177 V N 1.132 120.960 119.914 -0.143 0.000 2.332 177 V HA -0.258 3.862 4.120 0.000 0.000 0.248 177 V C 2.918 178.947 176.094 -0.108 0.000 1.055 177 V CA 2.188 64.411 62.300 -0.128 0.000 1.038 177 V CB -0.407 31.318 31.823 -0.163 0.000 0.651 177 V HN 0.401 nan 8.190 nan 0.000 0.450 178 M N -0.310 119.209 119.600 -0.136 0.000 2.086 178 M HA -0.154 4.326 4.480 0.000 0.000 0.261 178 M C 2.399 178.674 176.300 -0.043 0.000 1.067 178 M CA 2.198 57.439 55.300 -0.099 0.000 1.116 178 M CB -0.610 31.906 32.600 -0.139 0.000 1.348 178 M HN 0.391 nan 8.290 nan 0.000 0.407 179 A N 0.380 123.176 122.820 -0.040 0.000 1.902 179 A HA -0.156 4.164 4.320 0.000 0.000 0.217 179 A C 2.111 179.685 177.584 -0.017 0.000 1.181 179 A CA 1.422 53.450 52.037 -0.015 0.000 0.623 179 A CB -0.844 18.149 19.000 -0.011 0.000 0.818 179 A HN 0.467 nan 8.150 nan 0.000 0.443 180 L N -0.185 121.021 121.223 -0.028 0.000 2.083 180 L HA -0.114 4.226 4.340 0.000 0.000 0.209 180 L C 2.320 179.181 176.870 -0.016 0.000 1.083 180 L CA 2.847 57.675 54.840 -0.020 0.000 0.752 180 L CB -1.149 40.894 42.059 -0.027 0.000 0.899 180 L HN 0.340 nan 8.230 nan 0.000 0.433 181 T N -0.256 114.284 114.554 -0.024 0.000 2.684 181 T HA -0.190 4.160 4.350 0.000 0.000 0.267 181 T C 1.998 176.690 174.700 -0.014 0.000 1.036 181 T CA 1.842 63.931 62.100 -0.019 0.000 1.148 181 T CB -0.211 68.643 68.868 -0.023 0.000 0.863 181 T HN 0.379 nan 8.240 nan 0.000 0.436 182 R N -0.031 120.463 120.500 -0.009 0.000 2.083 182 R HA -0.072 4.268 4.340 0.000 0.000 0.237 182 R C 2.799 179.091 176.300 -0.015 0.000 1.137 182 R CA 1.610 57.705 56.100 -0.008 0.000 0.951 182 R CB -0.711 29.591 30.300 0.004 0.000 0.851 182 R HN 0.394 nan 8.270 nan 0.000 0.434 183 C N -0.111 119.183 119.300 -0.010 0.000 2.486 183 C HA -0.042 4.418 4.460 0.000 0.000 0.279 183 C C 3.105 178.090 174.990 -0.009 0.000 1.302 183 C CA 0.984 59.996 59.018 -0.009 0.000 1.720 183 C CB -0.735 27.003 27.740 -0.003 0.000 2.030 183 C HN 0.627 nan 8.230 nan 0.000 0.490 184 S N 2.260 117.959 115.700 -0.001 0.000 2.383 184 S HA -0.138 4.332 4.470 0.000 0.000 0.229 184 S C 1.984 176.580 174.600 -0.007 0.000 1.030 184 S CA 1.511 59.718 58.200 0.012 0.000 1.002 184 S CB -0.619 62.596 63.200 0.025 0.000 0.829 184 S HN 0.608 nan 8.310 nan 0.000 0.467 185 A N 2.303 125.108 122.820 -0.025 0.000 1.908 185 A HA 0.000 4.320 4.320 0.000 0.000 0.218 185 A C 2.242 179.782 177.584 -0.073 0.000 1.181 185 A CA 1.643 53.649 52.037 -0.051 0.000 0.627 185 A CB -0.738 18.228 19.000 -0.056 0.000 0.818 185 A HN 0.535 nan 8.150 nan 0.000 0.445 186 I N 0.110 120.641 120.570 -0.064 0.000 2.252 186 I HA -0.206 3.964 4.170 0.000 0.000 0.245 186 I C 2.309 178.363 176.117 -0.105 0.000 1.102 186 I CA 1.612 62.864 61.300 -0.079 0.000 1.385 186 I CB -1.693 36.273 38.000 -0.057 0.000 1.064 186 I HN 0.482 nan 8.210 nan 0.000 0.414 187 E N 1.060 121.209 120.200 -0.085 0.000 2.106 187 E HA -0.121 4.229 4.350 0.000 0.000 0.192 187 E C 2.271 178.725 176.600 -0.242 0.000 0.984 187 E CA 1.230 57.558 56.400 -0.120 0.000 0.806 187 E CB -0.173 29.518 29.700 -0.015 0.000 0.750 187 E HN 0.461 nan 8.360 nan 0.000 0.458 188 A N 1.108 123.853 122.820 -0.126 0.000 2.067 188 A HA -0.106 4.214 4.320 0.000 0.000 0.219 188 A C 2.425 179.874 177.584 -0.225 0.000 1.158 188 A CA 0.706 52.685 52.037 -0.097 0.000 0.661 188 A CB -0.524 18.474 19.000 -0.003 0.000 0.801 188 A HN 0.096 nan 8.150 nan 0.000 0.452 189 V N 0.169 119.945 119.914 -0.231 0.000 2.278 189 V HA -0.354 3.766 4.120 0.000 0.000 0.251 189 V C 2.417 178.351 176.094 -0.267 0.000 1.062 189 V CA 2.401 64.574 62.300 -0.211 0.000 1.038 189 V CB -0.823 30.894 31.823 -0.176 0.000 0.646 189 V HN 0.650 nan 8.190 nan 0.000 0.447 190 E N -0.452 119.486 120.200 -0.436 0.000 2.136 190 E HA -0.259 4.091 4.350 0.000 0.000 0.202 190 E C 1.685 178.039 176.600 -0.410 0.000 1.019 190 E CA 1.941 58.012 56.400 -0.549 0.000 0.819 190 E CB -0.174 28.932 29.700 -0.990 0.000 0.739 190 E HN 0.719 nan 8.360 nan 0.000 0.458 191 F N -0.957 118.957 119.950 -0.060 0.000 2.732 191 F HA 0.295 4.822 4.527 0.000 0.000 0.303 191 F C 1.481 177.214 175.800 -0.112 0.000 1.110 191 F CA 0.469 58.430 58.000 -0.065 0.000 1.355 191 F CB 0.346 39.330 39.000 -0.027 0.000 1.081 191 F HN 0.027 nan 8.300 nan 0.000 0.565 192 G N 0.583 109.366 108.800 -0.028 0.000 2.147 192 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 192 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 192 G C -0.240 174.567 174.900 -0.156 0.000 1.005 192 G CA 0.113 45.170 45.100 -0.070 0.000 0.713 192 G HN 0.207 nan 8.290 nan 0.000 0.515 193 V N 0.753 120.557 119.914 -0.183 0.000 2.459 193 V HA 0.623 4.743 4.120 0.000 0.000 0.295 193 V C 0.659 176.643 176.094 -0.183 0.000 1.029 193 V CA -0.896 61.233 62.300 -0.285 0.000 0.874 193 V CB 1.641 33.233 31.823 -0.386 0.000 0.985 193 V HN 0.378 nan 8.190 nan 0.000 0.438 194 R N 4.510 124.905 120.500 -0.174 0.000 2.474 194 R HA 0.760 5.100 4.340 0.000 0.000 0.295 194 R C -1.178 175.059 176.300 -0.105 0.000 0.980 194 R CA -0.610 55.410 56.100 -0.132 0.000 0.934 194 R CB 1.856 32.080 30.300 -0.127 0.000 1.101 194 R HN 0.580 nan 8.270 nan 0.000 0.469 195 I N 2.337 122.859 120.570 -0.081 0.000 2.512 195 I HA 0.335 4.505 4.170 0.000 0.000 0.287 195 I C -0.631 175.460 176.117 -0.042 0.000 1.069 195 I CA -0.657 60.613 61.300 -0.049 0.000 1.056 195 I CB 1.769 39.751 38.000 -0.029 0.000 1.229 195 I HN 0.532 nan 8.210 nan 0.000 0.429 196 N N 3.646 122.326 118.700 -0.032 0.000 2.697 196 N HA 0.850 5.590 4.740 0.000 0.000 0.272 196 N C -1.274 174.235 175.510 -0.003 0.000 1.381 196 N CA -0.699 52.341 53.050 -0.017 0.000 0.797 196 N CB 2.651 41.124 38.487 -0.024 0.000 1.523 196 N HN 0.597 nan 8.380 nan 0.000 0.518 197 A N 0.172 122.999 122.820 0.013 0.000 2.498 197 A HA 0.579 4.899 4.320 0.000 0.000 0.298 197 A C -0.979 176.625 177.584 0.034 0.000 1.075 197 A CA -0.595 51.446 52.037 0.007 0.000 0.714 197 A CB 1.462 20.448 19.000 -0.024 0.000 1.299 197 A HN 0.323 nan 8.150 nan 0.000 0.407 198 V N 0.996 120.926 119.914 0.027 0.000 2.644 198 V HA 0.707 4.827 4.120 0.000 0.000 0.295 198 V C 0.237 176.330 176.094 -0.001 0.000 1.053 198 V CA 0.187 62.511 62.300 0.040 0.000 0.987 198 V CB 1.827 33.676 31.823 0.044 0.000 1.006 198 V HN 1.131 nan 8.190 nan 0.000 0.472 199 S N 7.325 123.037 115.700 0.019 0.000 2.653 199 S HA 0.587 5.057 4.470 0.000 0.000 0.272 199 S C -2.814 171.792 174.600 0.010 0.000 1.221 199 S CA -1.325 56.853 58.200 -0.038 0.000 1.149 199 S CB 1.238 64.379 63.200 -0.099 0.000 1.029 199 S HN 0.677 nan 8.310 nan 0.000 0.481 200 P HA 0.201 nan 4.420 nan 0.000 0.276 200 P C -0.266 177.042 177.300 0.013 0.000 1.230 200 P CA -0.223 62.876 63.100 -0.002 0.000 0.776 200 P CB 0.913 32.608 31.700 -0.007 0.000 0.888 201 S N 3.536 119.243 115.700 0.013 0.000 2.634 201 S HA 0.573 5.043 4.470 0.000 0.000 0.261 201 S C -0.049 174.558 174.600 0.012 0.000 1.271 201 S CA -0.453 57.762 58.200 0.024 0.000 0.985 201 S CB 0.406 63.604 63.200 -0.002 0.000 0.968 201 S HN 0.504 nan 8.310 nan 0.000 0.568 202 I N -0.592 119.990 120.570 0.020 0.000 2.775 202 I HA 0.565 4.735 4.170 0.000 0.000 0.295 202 I C -0.505 175.620 176.117 0.014 0.000 1.287 202 I CA -0.980 60.328 61.300 0.013 0.000 1.029 202 I CB 1.700 39.712 38.000 0.020 0.000 1.282 202 I HN 1.003 nan 8.210 nan 0.000 0.426 203 A N 5.056 127.880 122.820 0.007 0.000 2.546 203 A HA 0.462 4.782 4.320 0.000 0.000 0.243 203 A C 1.175 178.768 177.584 0.016 0.000 1.063 203 A CA 0.747 52.789 52.037 0.009 0.000 0.757 203 A CB 0.512 19.516 19.000 0.006 0.000 0.991 203 A HN 1.043 nan 8.150 nan 0.000 0.503 204 R N 0.998 121.510 120.500 0.020 0.000 2.062 204 R HA 0.321 4.661 4.340 0.000 0.000 0.226 204 R C 1.293 177.604 176.300 0.017 0.000 1.125 204 R CA 2.940 59.055 56.100 0.025 0.000 0.966 204 R CB -1.432 28.886 30.300 0.030 0.000 0.861 204 R HN 1.894 nan 8.270 nan 0.000 0.433 224 E N 0.613 120.815 120.200 0.004 0.000 2.343 224 E HA 0.621 4.971 4.350 0.000 0.000 0.269 224 E C 1.533 178.132 176.600 -0.001 0.000 1.047 224 E CA 0.197 56.586 56.400 -0.018 0.000 0.874 224 E CB 1.931 31.612 29.700 -0.033 0.000 1.033 224 E HN 0.645 nan 8.360 nan 0.000 0.409 225 A N 3.094 125.885 122.820 -0.048 0.000 1.927 225 A HA -0.206 4.114 4.320 0.000 0.000 0.220 225 A C 1.535 179.240 177.584 0.202 0.000 1.185 225 A CA 1.341 53.386 52.037 0.015 0.000 0.639 225 A CB -0.654 18.300 19.000 -0.078 0.000 0.820 225 A HN 0.600 nan 8.150 nan 0.000 0.451 226 F N -0.932 119.010 119.950 -0.012 0.000 2.780 226 F HA 0.278 4.805 4.527 -0.000 0.000 0.299 226 F C 2.068 177.863 175.800 -0.008 0.000 1.146 226 F CA 0.076 58.069 58.000 -0.012 0.000 1.428 226 F CB -1.002 37.986 39.000 -0.020 0.000 1.115 226 F HN 0.418 nan 8.300 nan 0.000 0.583 227 G N 1.335 110.236 108.800 0.168 0.000 2.143 227 G HA2 -0.318 3.642 3.960 0.000 0.000 0.248 227 G HA3 -0.318 3.642 3.960 0.000 0.000 0.248 227 G C 0.319 175.269 174.900 0.084 0.000 0.991 227 G CA 0.336 45.493 45.100 0.095 0.000 0.689 227 G HN 0.582 nan 8.290 nan 0.000 0.522 228 R N -1.521 119.043 120.500 0.108 0.000 2.680 228 R HA 0.821 5.161 4.340 0.000 0.000 0.269 228 R C 0.099 176.434 176.300 0.058 0.000 1.026 228 R CA -0.395 55.754 56.100 0.080 0.000 0.889 228 R CB 0.767 31.123 30.300 0.094 0.000 1.241 228 R HN 1.067 nan 8.270 nan 0.000 0.463 229 A N 1.550 124.387 122.820 0.029 0.000 2.346 229 A HA 0.606 4.926 4.320 0.000 0.000 0.252 229 A C 0.320 177.897 177.584 -0.011 0.000 1.089 229 A CA -0.065 51.973 52.037 0.001 0.000 0.797 229 A CB 0.188 19.186 19.000 -0.002 0.000 1.047 229 A HN 0.940 nan 8.150 nan 0.000 0.494 230 A N 1.086 123.875 122.820 -0.052 0.000 2.477 230 A HA 0.426 4.746 4.320 0.000 0.000 0.246 230 A C 0.355 177.877 177.584 -0.103 0.000 1.078 230 A CA -0.275 51.700 52.037 -0.103 0.000 0.770 230 A CB -0.069 18.851 19.000 -0.134 0.000 1.011 230 A HN 0.767 nan 8.150 nan 0.000 0.494 231 E N 2.567 122.667 120.200 -0.166 0.000 2.392 231 E HA 0.083 4.433 4.350 0.000 0.000 0.264 231 E C -1.557 174.942 176.600 -0.167 0.000 1.024 231 E CA -1.749 54.572 56.400 -0.132 0.000 0.903 231 E CB 0.155 29.776 29.700 -0.133 0.000 0.963 231 E HN 0.365 nan 8.360 nan 0.000 0.432 232 P HA -0.208 nan 4.420 nan 0.000 0.217 232 P C 1.470 178.787 177.300 0.029 0.000 1.151 232 P CA 1.555 64.658 63.100 0.006 0.000 0.849 232 P CB -0.196 31.541 31.700 0.063 0.000 0.787 233 W N 0.840 122.158 121.300 0.030 0.000 2.350 233 W HA -0.141 4.519 4.660 0.000 0.000 0.289 233 W C 1.141 177.682 176.519 0.037 0.000 1.215 233 W CA 1.020 58.385 57.345 0.033 0.000 1.236 233 W CB -1.156 28.323 29.460 0.032 0.000 1.130 233 W HN 0.084 nan 8.180 nan 0.000 0.541 234 E N 1.042 120.792 120.200 -0.750 0.000 2.106 234 E HA -0.153 4.197 4.350 0.000 0.000 0.192 234 E C 2.431 178.862 176.600 -0.281 0.000 0.984 234 E CA 1.631 57.535 56.400 -0.826 0.000 0.806 234 E CB -0.266 28.885 29.700 -0.915 0.000 0.750 234 E HN 0.116 nan 8.360 nan 0.000 0.458 235 V N 1.491 121.300 119.914 -0.174 0.000 2.307 235 V HA -0.259 3.861 4.120 0.000 0.000 0.245 235 V C 2.364 178.467 176.094 0.014 0.000 1.045 235 V CA 1.831 64.094 62.300 -0.061 0.000 1.024 235 V CB -0.715 31.083 31.823 -0.041 0.000 0.651 235 V HN 0.306 nan 8.190 nan 0.000 0.449 236 A N 0.102 122.955 122.820 0.055 0.000 1.940 236 A HA -0.152 4.168 4.320 0.000 0.000 0.219 236 A C 2.432 180.100 177.584 0.141 0.000 1.176 236 A CA 2.144 54.246 52.037 0.108 0.000 0.631 236 A CB -0.795 18.290 19.000 0.142 0.000 0.814 236 A HN 0.583 nan 8.150 nan 0.000 0.446 237 A N -1.051 121.877 122.820 0.179 0.000 1.940 237 A HA -0.108 4.212 4.320 0.000 0.000 0.219 237 A C 2.294 179.970 177.584 0.154 0.000 1.176 237 A CA 2.334 54.493 52.037 0.204 0.000 0.631 237 A CB -1.209 17.975 19.000 0.307 0.000 0.814 237 A HN 0.438 nan 8.150 nan 0.000 0.446 238 T N 0.135 114.754 114.554 0.109 0.000 2.821 238 T HA -0.029 4.321 4.350 0.000 0.000 0.267 238 T C 1.777 176.605 174.700 0.213 0.000 1.046 238 T CA 1.301 63.494 62.100 0.156 0.000 1.139 238 T CB -0.362 68.558 68.868 0.087 0.000 0.871 238 T HN 0.427 nan 8.240 nan 0.000 0.454 239 I N 1.442 122.094 120.570 0.137 0.000 2.163 239 I HA -0.215 3.955 4.170 0.000 0.000 0.243 239 I C 2.938 179.124 176.117 0.115 0.000 1.085 239 I CA 1.163 62.528 61.300 0.110 0.000 1.347 239 I CB -0.505 37.542 38.000 0.080 0.000 1.044 239 I HN 0.196 nan 8.210 nan 0.000 0.408 240 A N 0.915 123.817 122.820 0.137 0.000 1.908 240 A HA -0.298 4.022 4.320 0.000 0.000 0.218 240 A C 2.250 179.931 177.584 0.162 0.000 1.181 240 A CA 1.886 54.005 52.037 0.136 0.000 0.627 240 A CB -1.113 17.973 19.000 0.144 0.000 0.818 240 A HN 0.513 nan 8.150 nan 0.000 0.445 241 F N 0.705 120.690 119.950 0.058 0.000 2.095 241 F HA -0.179 4.348 4.527 0.000 0.000 0.298 241 F C 1.810 177.663 175.800 0.088 0.000 1.104 241 F CA 1.918 59.958 58.000 0.067 0.000 1.232 241 F CB -0.430 38.594 39.000 0.039 0.000 0.987 241 F HN 0.142 nan 8.300 nan 0.000 0.475 242 L N 0.077 121.168 121.223 -0.219 0.000 2.191 242 L HA -0.166 4.174 4.340 0.000 0.000 0.212 242 L C 2.711 179.468 176.870 -0.189 0.000 1.103 242 L CA 1.062 55.717 54.840 -0.310 0.000 0.769 242 L CB -1.065 40.955 42.059 -0.066 0.000 0.908 242 L HN 0.336 nan 8.230 nan 0.000 0.438 243 A N -0.594 122.182 122.820 -0.074 0.000 2.016 243 A HA -0.017 4.303 4.320 0.000 0.000 0.217 243 A C 1.544 179.117 177.584 -0.020 0.000 1.162 243 A CA 0.774 52.796 52.037 -0.024 0.000 0.662 243 A CB -0.266 18.753 19.000 0.031 0.000 0.812 243 A HN 0.449 nan 8.150 nan 0.000 0.450 244 S N -0.503 115.186 115.700 -0.018 0.000 2.645 244 S HA 0.250 4.720 4.470 0.000 0.000 0.266 244 S C 0.134 174.737 174.600 0.005 0.000 1.258 244 S CA -0.102 58.131 58.200 0.056 0.000 0.990 244 S CB 0.697 64.019 63.200 0.203 0.000 0.967 244 S HN 0.219 nan 8.310 nan 0.000 0.556 245 D N -0.249 120.175 120.400 0.039 0.000 2.363 245 D HA 0.056 4.696 4.640 0.000 0.000 0.220 245 D C 1.046 177.292 176.300 -0.090 0.000 0.994 245 D CA 0.703 54.674 54.000 -0.047 0.000 0.890 245 D CB -0.383 40.368 40.800 -0.081 0.000 0.906 245 D HN 0.648 nan 8.370 nan 0.000 0.530 246 Y N 1.112 121.429 120.300 0.028 0.000 2.333 246 Y HA -0.144 4.406 4.550 0.000 0.000 0.290 246 Y C 2.215 178.162 175.900 0.078 0.000 1.144 246 Y CA 1.135 59.316 58.100 0.134 0.000 1.228 246 Y CB -0.163 38.493 38.460 0.327 0.000 0.985 246 Y HN -0.042 nan 8.280 nan 0.000 0.542 247 S N -2.036 113.552 115.700 -0.187 0.000 2.622 247 S HA 0.063 4.533 4.470 0.000 0.000 0.236 247 S C 1.825 176.356 174.600 -0.115 0.000 0.956 247 S CA 0.186 58.175 58.200 -0.351 0.000 0.971 247 S CB -0.006 62.642 63.200 -0.920 0.000 0.782 247 S HN 0.280 nan 8.310 nan 0.000 0.468 248 S N 1.298 116.977 115.700 -0.035 0.000 2.414 248 S HA -0.291 4.179 4.470 0.000 0.000 0.241 248 S C 1.334 175.972 174.600 0.064 0.000 1.079 248 S CA 1.819 60.021 58.200 0.003 0.000 1.087 248 S CB -0.601 62.609 63.200 0.017 0.000 0.927 248 S HN 0.800 nan 8.310 nan 0.000 0.456 249 Y N 0.746 121.027 120.300 -0.030 0.000 2.500 249 Y HA 0.459 5.009 4.550 0.000 0.000 0.270 249 Y C 0.637 176.527 175.900 -0.018 0.000 1.134 249 Y CA -0.013 58.076 58.100 -0.018 0.000 1.293 249 Y CB 0.010 38.471 38.460 0.001 0.000 1.063 249 Y HN 0.239 nan 8.280 nan 0.000 0.534 250 M N 0.653 120.229 119.600 -0.040 0.000 2.162 250 M HA 0.234 4.714 4.480 0.000 0.000 0.356 250 M C -0.127 176.089 176.300 -0.141 0.000 1.303 250 M CA 0.433 55.684 55.300 -0.082 0.000 1.116 250 M CB 1.082 33.676 32.600 -0.010 0.000 1.632 250 M HN -0.033 nan 8.290 nan 0.000 0.469 251 T N 1.371 115.831 114.554 -0.157 0.000 2.923 251 T HA 0.577 4.927 4.350 0.000 0.000 0.311 251 T C 0.431 175.080 174.700 -0.086 0.000 1.183 251 T CA 0.350 62.375 62.100 -0.125 0.000 1.020 251 T CB 1.499 70.273 68.868 -0.157 0.000 1.165 251 T HN 0.954 nan 8.240 nan 0.000 0.482 252 G N 2.698 111.465 108.800 -0.056 0.000 2.179 252 G HA2 -0.160 3.800 3.960 0.000 0.000 0.257 252 G HA3 -0.160 3.800 3.960 0.000 0.000 0.257 252 G C -0.120 174.779 174.900 -0.001 0.000 1.010 252 G CA 0.359 45.441 45.100 -0.030 0.000 0.736 252 G HN 0.667 nan 8.290 nan 0.000 0.513 253 E N -0.917 119.288 120.200 0.009 0.000 2.227 253 E HA 0.663 5.013 4.350 0.000 0.000 0.268 253 E C -0.141 176.501 176.600 0.071 0.000 0.990 253 E CA -0.812 55.617 56.400 0.048 0.000 0.856 253 E CB 2.289 32.024 29.700 0.059 0.000 1.159 253 E HN 0.189 nan 8.360 nan 0.000 0.401 254 V N 1.772 121.758 119.914 0.119 0.000 2.409 254 V HA 0.208 4.328 4.120 0.000 0.000 0.290 254 V C -0.407 175.809 176.094 0.204 0.000 1.017 254 V CA -0.812 61.581 62.300 0.155 0.000 0.841 254 V CB 1.768 33.720 31.823 0.216 0.000 1.003 254 V HN 0.355 nan 8.190 nan 0.000 0.426 255 V N 3.842 123.857 119.914 0.167 0.000 2.350 255 V HA 0.336 4.456 4.120 0.000 0.000 0.276 255 V C 0.655 176.850 176.094 0.167 0.000 1.028 255 V CA -0.215 62.183 62.300 0.163 0.000 0.860 255 V CB 1.680 33.602 31.823 0.165 0.000 0.990 255 V HN 0.859 nan 8.190 nan 0.000 0.453 256 S N 4.611 120.423 115.700 0.188 0.000 2.488 256 S HA 0.361 4.831 4.470 0.000 0.000 0.278 256 S C -0.252 174.389 174.600 0.069 0.000 1.259 256 S CA -0.343 57.973 58.200 0.194 0.000 1.061 256 S CB 0.426 63.734 63.200 0.181 0.000 0.910 256 S HN 0.549 nan 8.310 nan 0.000 0.491 257 V N 5.255 125.196 119.914 0.044 0.000 2.383 257 V HA 0.477 4.597 4.120 0.000 0.000 0.264 257 V C -0.214 175.846 176.094 -0.056 0.000 1.001 257 V CA -0.555 61.727 62.300 -0.031 0.000 0.828 257 V CB 0.709 32.512 31.823 -0.034 0.000 1.069 257 V HN 0.789 nan 8.190 nan 0.000 0.451 258 S N 2.104 117.752 115.700 -0.086 0.000 2.750 258 S HA 0.440 4.910 4.470 0.000 0.000 0.276 258 S C 0.475 175.025 174.600 -0.084 0.000 1.165 258 S CA 0.221 58.358 58.200 -0.106 0.000 1.047 258 S CB 1.690 64.750 63.200 -0.232 0.000 1.056 258 S HN 0.790 nan 8.310 nan 0.000 0.481 259 S N 3.179 118.868 115.700 -0.018 0.000 2.650 259 S HA 0.250 4.720 4.470 0.000 0.000 0.240 259 S C 0.055 174.626 174.600 -0.049 0.000 1.007 259 S CA -0.328 57.868 58.200 -0.006 0.000 0.984 259 S CB -0.171 63.084 63.200 0.092 0.000 0.910 259 S HN 0.776 nan 8.310 nan 0.000 0.509 260 Q N 0.863 120.617 119.800 -0.077 0.000 2.463 260 Q HA -0.174 4.167 4.340 0.000 0.000 0.299 260 Q C -0.028 175.892 176.000 -0.133 0.000 1.353 260 Q CA 0.770 56.518 55.803 -0.092 0.000 0.828 260 Q CB -1.818 26.874 28.738 -0.075 0.000 1.157 260 Q HN 0.651 nan 8.270 nan 0.000 0.436 261 R N 0.645 121.031 120.500 -0.190 0.000 2.458 261 R HA 0.491 4.831 4.340 0.000 0.000 0.303 261 R C -0.018 176.109 176.300 -0.288 0.000 1.013 261 R CA 0.906 56.785 56.100 -0.368 0.000 1.026 261 R CB 0.246 30.174 30.300 -0.620 0.000 0.948 261 R HN 0.377 nan 8.270 nan 0.000 0.417 262 A N 0.000 122.655 122.820 -0.275 0.000 2.254 262 A HA 0.000 4.320 4.320 0.000 0.000 0.244 262 A CA 0.000 51.922 52.037 -0.191 0.000 0.836 262 A CB 0.000 18.918 19.000 -0.137 0.000 0.831 262 A HN 0.000 nan 8.150 nan 0.000 0.486