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 2bef_1_B DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIHGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.044 176.094 -0.083 0.000 1.182 6 V CA 0.000 62.265 62.300 -0.058 0.000 1.235 6 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 7 N N 1.535 120.129 118.700 -0.177 0.000 2.466 7 N HA 0.168 4.908 4.740 0.000 0.000 0.211 7 N C 0.205 175.644 175.510 -0.118 0.000 1.256 7 N CA 0.071 52.968 53.050 -0.254 0.000 0.840 7 N CB 0.006 38.045 38.487 -0.746 0.000 1.079 7 N HN 0.456 nan 8.380 nan 0.000 0.466 8 K N 0.436 120.797 120.400 -0.066 0.000 2.564 8 K HA 0.097 4.417 4.320 0.000 0.000 0.205 8 K C -0.346 176.240 176.600 -0.023 0.000 1.053 8 K CA -0.164 56.102 56.287 -0.035 0.000 1.072 8 K CB 0.621 33.099 32.500 -0.038 0.000 0.822 8 K HN 0.263 nan 8.250 nan 0.000 0.497 9 E N 1.598 121.787 120.200 -0.019 0.000 2.343 9 E HA 0.173 4.523 4.350 0.000 0.000 0.269 9 E C -0.585 175.991 176.600 -0.040 0.000 1.047 9 E CA -0.201 56.185 56.400 -0.023 0.000 0.874 9 E CB 0.729 30.418 29.700 -0.018 0.000 1.033 9 E HN 0.091 nan 8.360 nan 0.000 0.409 10 R N 1.553 122.027 120.500 -0.043 0.000 2.867 10 R HA 0.516 4.856 4.340 0.000 0.000 0.268 10 R C -0.858 175.412 176.300 -0.049 0.000 1.014 10 R CA -0.866 55.200 56.100 -0.056 0.000 0.946 10 R CB 2.266 32.540 30.300 -0.045 0.000 1.208 10 R HN 0.477 nan 8.270 nan 0.000 0.477 11 T N 0.313 114.834 114.554 -0.055 0.000 2.868 11 T HA 0.484 4.835 4.350 0.000 0.000 0.306 11 T C -1.894 172.823 174.700 0.028 0.000 1.224 11 T CA -0.580 61.507 62.100 -0.021 0.000 1.012 11 T CB 1.108 69.915 68.868 -0.101 0.000 1.221 11 T HN 0.365 nan 8.240 nan 0.000 0.499 12 F N 4.238 124.162 119.950 -0.044 0.000 2.415 12 F HA 0.773 5.300 4.527 0.000 0.000 0.348 12 F C -1.456 174.312 175.800 -0.054 0.000 1.119 12 F CA -0.888 57.096 58.000 -0.027 0.000 1.069 12 F CB 0.542 39.569 39.000 0.047 0.000 1.124 12 F HN 0.408 nan 8.300 nan 0.000 0.472 13 L N 5.769 126.408 121.223 -0.972 0.000 2.354 13 L HA 0.869 5.209 4.340 0.000 0.000 0.269 13 L C -0.852 175.404 176.870 -1.024 0.000 1.005 13 L CA -1.139 53.238 54.840 -0.772 0.000 0.819 13 L CB 2.033 43.820 42.059 -0.453 0.000 1.311 13 L HN 0.763 nan 8.230 nan 0.000 0.423 14 A N 2.329 124.777 122.820 -0.620 0.000 2.402 14 A HA 0.673 4.993 4.320 0.000 0.000 0.291 14 A C -0.973 176.505 177.584 -0.178 0.000 1.051 14 A CA -0.470 51.279 52.037 -0.480 0.000 0.716 14 A CB 1.549 20.217 19.000 -0.553 0.000 1.223 14 A HN 0.340 nan 8.150 nan 0.000 0.425 15 V N 4.010 123.850 119.914 -0.123 0.000 2.427 15 V HA 0.126 4.246 4.120 0.000 0.000 0.268 15 V C 0.658 176.738 176.094 -0.024 0.000 1.046 15 V CA -0.112 62.168 62.300 -0.034 0.000 0.970 15 V CB 0.402 32.214 31.823 -0.018 0.000 1.001 15 V HN 0.906 nan 8.190 nan 0.000 0.476 16 K N 5.733 126.150 120.400 0.029 0.000 2.187 16 K HA 0.175 4.495 4.320 0.000 0.000 0.247 16 K C -1.490 175.101 176.600 -0.016 0.000 1.019 16 K CA -1.198 55.102 56.287 0.021 0.000 0.893 16 K CB 0.207 32.797 32.500 0.150 0.000 1.025 16 K HN 0.280 nan 8.250 nan 0.000 0.500 17 P HA -0.238 nan 4.420 nan 0.000 0.216 17 P C 0.538 177.876 177.300 0.064 0.000 1.150 17 P CA 1.507 64.536 63.100 -0.118 0.000 0.843 17 P CB 0.047 31.530 31.700 -0.362 0.000 0.787 18 D N -1.170 119.383 120.400 0.254 0.000 2.178 18 D HA -0.082 4.558 4.640 0.000 0.000 0.202 18 D C 2.129 178.501 176.300 0.121 0.000 0.974 18 D CA 1.563 55.715 54.000 0.253 0.000 0.841 18 D CB -1.396 39.605 40.800 0.335 0.000 0.953 18 D HN 0.160 nan 8.370 nan 0.000 0.478 19 G N 0.977 109.835 108.800 0.096 0.000 2.394 19 G HA2 -0.130 3.831 3.960 0.000 0.000 0.215 19 G HA3 -0.130 3.831 3.960 0.000 0.000 0.215 19 G C 1.906 176.805 174.900 -0.003 0.000 1.165 19 G CA 0.899 46.016 45.100 0.028 0.000 0.784 19 G HN 0.273 nan 8.290 nan 0.000 0.535 20 V N 1.677 121.596 119.914 0.007 0.000 2.295 20 V HA -0.133 3.987 4.120 0.000 0.000 0.246 20 V C 3.337 179.431 176.094 -0.001 0.000 1.049 20 V CA 2.042 64.340 62.300 -0.004 0.000 1.024 20 V CB -0.868 30.952 31.823 -0.005 0.000 0.648 20 V HN 0.451 nan 8.190 nan 0.000 0.447 21 A N -0.187 122.643 122.820 0.016 0.000 1.972 21 A HA -0.202 4.119 4.320 0.000 0.000 0.219 21 A C 2.286 179.875 177.584 0.009 0.000 1.169 21 A CA 1.582 53.631 52.037 0.020 0.000 0.635 21 A CB -0.461 18.565 19.000 0.044 0.000 0.810 21 A HN 0.531 nan 8.150 nan 0.000 0.446 22 R N -1.319 119.182 120.500 0.000 0.000 2.313 22 R HA 0.190 4.530 4.340 0.000 0.000 0.199 22 R C 1.016 177.284 176.300 -0.054 0.000 0.958 22 R CA 0.471 56.559 56.100 -0.021 0.000 1.047 22 R CB -0.119 30.166 30.300 -0.024 0.000 0.955 22 R HN 0.670 nan 8.270 nan 0.000 0.481 23 G N 1.291 110.060 108.800 -0.051 0.000 2.225 23 G HA2 -0.237 3.723 3.960 0.000 0.000 0.264 23 G HA3 -0.237 3.723 3.960 0.000 0.000 0.264 23 G C 0.324 175.160 174.900 -0.107 0.000 1.060 23 G CA -0.146 44.918 45.100 -0.060 0.000 0.833 23 G HN 0.308 nan 8.290 nan 0.000 0.498 24 L N -0.446 120.694 121.223 -0.138 0.000 2.640 24 L HA 0.161 4.501 4.340 0.000 0.000 0.230 24 L C 2.526 179.326 176.870 -0.117 0.000 1.123 24 L CA -0.079 54.630 54.840 -0.217 0.000 0.900 24 L CB 0.289 42.130 42.059 -0.363 0.000 1.146 24 L HN 0.197 nan 8.230 nan 0.000 0.484 25 V N 0.761 120.642 119.914 -0.056 0.000 2.287 25 V HA -0.240 3.880 4.120 0.000 0.000 0.248 25 V C 2.563 178.666 176.094 0.015 0.000 1.053 25 V CA 2.362 64.656 62.300 -0.010 0.000 1.027 25 V CB -1.040 30.782 31.823 -0.002 0.000 0.646 25 V HN 0.597 nan 8.190 nan 0.000 0.447 26 G N -0.557 108.245 108.800 0.004 0.000 2.421 26 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 26 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 26 G C 1.493 176.411 174.900 0.030 0.000 1.143 26 G CA 0.874 45.989 45.100 0.025 0.000 0.784 26 G HN 0.556 nan 8.290 nan 0.000 0.541 27 E N 0.623 120.821 120.200 -0.004 0.000 2.072 27 E HA -0.040 4.310 4.350 0.000 0.000 0.191 27 E C 2.337 178.965 176.600 0.047 0.000 0.985 27 E CA 0.761 57.165 56.400 0.007 0.000 0.801 27 E CB -0.323 29.339 29.700 -0.063 0.000 0.750 27 E HN 0.480 nan 8.360 nan 0.000 0.452 28 I N 0.214 120.817 120.570 0.055 0.000 2.252 28 I HA -0.206 3.964 4.170 0.000 0.000 0.245 28 I C 2.233 178.490 176.117 0.232 0.000 1.102 28 I CA 0.895 62.278 61.300 0.137 0.000 1.385 28 I CB -0.216 37.864 38.000 0.133 0.000 1.064 28 I HN 0.177 nan 8.210 nan 0.000 0.414 29 I N 0.901 121.600 120.570 0.216 0.000 2.286 29 I HA -0.266 3.904 4.170 0.000 0.000 0.248 29 I C 2.728 178.994 176.117 0.249 0.000 1.115 29 I CA 1.272 62.757 61.300 0.309 0.000 1.392 29 I CB -0.458 37.687 38.000 0.241 0.000 1.065 29 I HN 0.174 nan 8.210 nan 0.000 0.418 30 A N 0.656 123.557 122.820 0.135 0.000 2.015 30 A HA -0.150 4.170 4.320 0.000 0.000 0.219 30 A C 2.362 179.949 177.584 0.005 0.000 1.163 30 A CA 1.134 53.216 52.037 0.074 0.000 0.646 30 A CB -0.461 18.567 19.000 0.047 0.000 0.806 30 A HN 0.322 nan 8.150 nan 0.000 0.448 31 R N -1.944 118.523 120.500 -0.055 0.000 2.090 31 R HA -0.090 4.250 4.340 0.000 0.000 0.228 31 R C 1.745 177.845 176.300 -0.333 0.000 1.110 31 R CA 1.582 57.550 56.100 -0.220 0.000 0.973 31 R CB -0.341 29.762 30.300 -0.328 0.000 0.869 31 R HN 0.669 nan 8.270 nan 0.000 0.440 32 Y N 0.750 120.942 120.300 -0.181 0.000 2.337 32 Y HA -0.062 4.488 4.550 0.000 0.000 0.293 32 Y C 2.011 177.789 175.900 -0.203 0.000 1.123 32 Y CA 0.959 58.855 58.100 -0.342 0.000 1.201 32 Y CB 0.017 37.858 38.460 -1.030 0.000 1.011 32 Y HN 0.082 nan 8.280 nan 0.000 0.545 33 E N 0.062 120.313 120.200 0.084 0.000 2.152 33 E HA -0.151 4.199 4.350 0.000 0.000 0.192 33 E C 1.841 178.441 176.600 0.001 0.000 0.983 33 E CA 0.856 57.333 56.400 0.129 0.000 0.818 33 E CB -0.075 29.722 29.700 0.161 0.000 0.758 33 E HN 0.412 nan 8.360 nan 0.000 0.467 34 K N 0.873 121.241 120.400 -0.054 0.000 2.155 34 K HA -0.120 4.200 4.320 0.000 0.000 0.203 34 K C 2.058 178.560 176.600 -0.163 0.000 1.052 34 K CA 0.846 57.077 56.287 -0.093 0.000 0.948 34 K CB 0.079 32.524 32.500 -0.092 0.000 0.728 34 K HN -0.164 nan 8.250 nan 0.000 0.448 35 K N -0.468 119.789 120.400 -0.238 0.000 2.148 35 K HA -0.094 4.226 4.320 0.000 0.000 0.204 35 K C 1.014 177.321 176.600 -0.488 0.000 1.050 35 K CA 1.739 57.797 56.287 -0.382 0.000 0.942 35 K CB 0.194 32.392 32.500 -0.504 0.000 0.724 35 K HN 0.266 nan 8.250 nan 0.000 0.446 36 G N -1.956 106.614 108.800 -0.384 0.000 2.260 36 G HA2 -0.146 3.814 3.960 0.000 0.000 0.179 36 G HA3 -0.146 3.814 3.960 0.000 0.000 0.179 36 G C -0.226 174.610 174.900 -0.106 0.000 1.002 36 G CA -0.203 44.721 45.100 -0.294 0.000 0.677 36 G HN 0.099 nan 8.290 nan 0.000 0.486 37 F N 1.181 121.190 119.950 0.098 0.000 2.459 37 F HA 0.562 5.089 4.527 0.000 0.000 0.346 37 F C 0.984 176.998 175.800 0.357 0.000 1.128 37 F CA -0.885 57.247 58.000 0.219 0.000 1.268 37 F CB 1.130 40.234 39.000 0.174 0.000 1.161 37 F HN -0.049 nan 8.300 nan 0.000 0.583 38 V N 4.261 124.499 119.914 0.539 0.000 2.472 38 V HA 0.240 4.360 4.120 0.000 0.000 0.290 38 V C -0.309 175.860 176.094 0.125 0.000 1.037 38 V CA -0.947 61.541 62.300 0.314 0.000 0.908 38 V CB 1.655 33.591 31.823 0.188 0.000 0.985 38 V HN 0.514 nan 8.190 nan 0.000 0.454 39 L N 6.281 127.439 121.223 -0.108 0.000 2.369 39 L HA 0.274 4.614 4.340 0.000 0.000 0.279 39 L C 0.818 177.505 176.870 -0.304 0.000 1.108 39 L CA 0.588 55.109 54.840 -0.533 0.000 0.852 39 L CB 1.255 43.047 42.059 -0.445 0.000 1.169 39 L HN 0.625 nan 8.230 nan 0.000 0.452 40 V N 1.780 121.486 119.914 -0.347 0.000 3.605 40 V HA 0.672 4.792 4.120 0.000 0.000 0.284 40 V C 0.600 176.509 176.094 -0.308 0.000 1.386 40 V CA 0.470 62.623 62.300 -0.245 0.000 1.053 40 V CB -0.158 31.553 31.823 -0.187 0.000 0.857 40 V HN 0.797 nan 8.190 nan 0.000 0.436 41 G N 0.502 109.051 108.800 -0.418 0.000 2.768 41 G HA2 0.638 4.598 3.960 0.000 0.000 0.297 41 G HA3 0.638 4.598 3.960 0.000 0.000 0.297 41 G C -2.181 172.566 174.900 -0.255 0.000 1.430 41 G CA -0.493 44.309 45.100 -0.496 0.000 1.030 41 G HN 0.459 nan 8.290 nan 0.000 0.553 42 L N 1.480 122.756 121.223 0.087 0.000 2.565 42 L HA 0.885 5.225 4.340 0.000 0.000 0.261 42 L C -0.920 176.087 176.870 0.228 0.000 0.932 42 L CA -0.591 54.343 54.840 0.156 0.000 0.878 42 L CB 2.011 44.071 42.059 0.002 0.000 1.333 42 L HN 0.924 nan 8.230 nan 0.000 0.409 43 K N 3.136 123.647 120.400 0.185 0.000 2.625 43 K HA 0.477 4.797 4.320 0.000 0.000 0.284 43 K C -2.051 174.574 176.600 0.041 0.000 0.984 43 K CA -0.936 55.403 56.287 0.087 0.000 0.865 43 K CB 1.600 34.131 32.500 0.051 0.000 1.468 43 K HN 0.616 nan 8.250 nan 0.000 0.407 44 Q N 2.431 122.246 119.800 0.025 0.000 2.312 44 Q HA 0.692 5.032 4.340 0.000 0.000 0.263 44 Q C -1.327 174.683 176.000 0.016 0.000 0.995 44 Q CA -0.921 54.894 55.803 0.020 0.000 0.853 44 Q CB 1.400 30.146 28.738 0.014 0.000 1.300 44 Q HN 0.680 nan 8.270 nan 0.000 0.448 45 L N -0.495 120.746 121.223 0.030 0.000 2.720 45 L HA 0.713 5.053 4.340 0.000 0.000 0.261 45 L C -1.577 175.306 176.870 0.022 0.000 1.046 45 L CA -1.193 53.656 54.840 0.015 0.000 0.886 45 L CB 1.586 43.649 42.059 0.007 0.000 1.493 45 L HN 0.287 nan 8.230 nan 0.000 0.407 46 V N 1.253 121.161 119.914 -0.010 0.000 2.347 46 V HA 0.469 4.589 4.120 0.000 0.000 0.280 46 V C -2.042 174.023 176.094 -0.048 0.000 1.021 46 V CA -1.378 60.910 62.300 -0.020 0.000 0.847 46 V CB 0.993 32.797 31.823 -0.030 0.000 0.990 46 V HN 0.688 nan 8.190 nan 0.000 0.444 47 P HA 0.115 nan 4.420 nan 0.000 0.267 47 P C -0.041 177.176 177.300 -0.138 0.000 1.200 47 P CA 0.284 63.300 63.100 -0.141 0.000 0.772 47 P CB 0.420 32.070 31.700 -0.084 0.000 0.855 48 T N 1.044 115.485 114.554 -0.189 0.000 2.928 48 T HA 0.131 4.481 4.350 0.000 0.000 0.284 48 T C 1.277 175.901 174.700 -0.127 0.000 1.008 48 T CA -0.688 61.329 62.100 -0.138 0.000 1.057 48 T CB 0.487 69.270 68.868 -0.143 0.000 1.018 48 T HN 0.352 nan 8.240 nan 0.000 0.493 49 K N 1.630 121.980 120.400 -0.082 0.000 2.160 49 K HA -0.160 4.160 4.320 0.000 0.000 0.206 49 K C 1.124 177.691 176.600 -0.054 0.000 1.047 49 K CA 1.875 58.127 56.287 -0.058 0.000 0.930 49 K CB -0.003 32.475 32.500 -0.037 0.000 0.720 49 K HN 0.557 nan 8.250 nan 0.000 0.450 50 D N 0.758 121.114 120.400 -0.073 0.000 2.097 50 D HA -0.159 4.481 4.640 0.000 0.000 0.197 50 D C 1.882 178.120 176.300 -0.102 0.000 0.984 50 D CA 0.708 54.668 54.000 -0.066 0.000 0.826 50 D CB -0.220 40.535 40.800 -0.074 0.000 0.973 50 D HN 0.133 nan 8.370 nan 0.000 0.460 51 L N 1.202 122.306 121.223 -0.198 0.000 1.989 51 L HA -0.161 4.179 4.340 0.000 0.000 0.211 51 L C 2.179 178.913 176.870 -0.228 0.000 1.071 51 L CA 2.051 56.686 54.840 -0.342 0.000 0.749 51 L CB -0.824 40.877 42.059 -0.598 0.000 0.890 51 L HN -0.012 nan 8.230 nan 0.000 0.431 52 A N -1.050 121.692 122.820 -0.131 0.000 1.908 52 A HA -0.254 4.066 4.320 0.000 0.000 0.218 52 A C 2.204 179.899 177.584 0.185 0.000 1.181 52 A CA 2.053 54.121 52.037 0.053 0.000 0.627 52 A CB -0.648 18.382 19.000 0.050 0.000 0.818 52 A HN 0.645 nan 8.150 nan 0.000 0.445 53 E N -1.054 119.226 120.200 0.133 0.000 2.158 53 E HA -0.071 4.279 4.350 0.000 0.000 0.191 53 E C 2.208 178.951 176.600 0.239 0.000 0.982 53 E CA 0.852 57.419 56.400 0.279 0.000 0.823 53 E CB -0.064 29.781 29.700 0.242 0.000 0.766 53 E HN 0.571 nan 8.360 nan 0.000 0.468 54 S N -0.092 115.670 115.700 0.104 0.000 2.371 54 S HA -0.183 4.287 4.470 0.000 0.000 0.224 54 S C 1.944 176.588 174.600 0.073 0.000 1.029 54 S CA 1.227 59.459 58.200 0.052 0.000 0.978 54 S CB -0.166 63.015 63.200 -0.031 0.000 0.833 54 S HN 0.364 nan 8.310 nan 0.000 0.466 55 H N -0.390 118.661 119.070 -0.031 0.000 2.319 55 H HA -0.064 4.492 4.556 0.000 0.000 0.299 55 H C 0.658 175.963 175.328 -0.039 0.000 1.092 55 H CA 2.203 58.211 56.048 -0.067 0.000 1.302 55 H CB -0.295 29.412 29.762 -0.091 0.000 1.373 55 H HN 0.476 nan 8.280 nan 0.000 0.497 56 Y N -0.014 120.400 120.300 0.190 0.000 2.583 56 Y HA 0.404 4.954 4.550 0.000 0.000 0.294 56 Y C 1.912 177.998 175.900 0.309 0.000 1.170 56 Y CA 0.147 58.408 58.100 0.269 0.000 1.265 56 Y CB -0.449 38.285 38.460 0.457 0.000 1.119 56 Y HN 0.393 nan 8.280 nan 0.000 0.522 57 A N 0.568 123.542 122.820 0.257 0.000 1.948 57 A HA -0.288 4.032 4.320 0.000 0.000 0.220 57 A C 2.210 179.765 177.584 -0.050 0.000 1.177 57 A CA 2.091 54.186 52.037 0.097 0.000 0.636 57 A CB -0.495 18.526 19.000 0.034 0.000 0.815 57 A HN 0.663 nan 8.150 nan 0.000 0.449 58 E N -1.013 119.129 120.200 -0.097 0.000 2.331 58 E HA -0.240 4.111 4.350 0.000 0.000 0.199 58 E C 0.870 177.293 176.600 -0.295 0.000 1.008 58 E CA 1.391 57.658 56.400 -0.222 0.000 0.843 58 E CB -0.482 29.043 29.700 -0.291 0.000 0.761 58 E HN 0.788 nan 8.360 nan 0.000 0.507 59 H N 1.069 120.154 119.070 0.025 0.000 2.520 59 H HA 0.133 4.689 4.556 0.000 0.000 0.284 59 H C 1.287 176.309 175.328 -0.509 0.000 1.037 59 H CA 0.732 56.733 56.048 -0.078 0.000 1.168 59 H CB 0.332 30.194 29.762 0.166 0.000 1.497 59 H HN 0.372 nan 8.280 nan 0.000 0.547 60 K N 1.353 121.300 120.400 -0.755 0.000 2.360 60 K HA -0.158 4.162 4.320 0.000 0.000 0.201 60 K C 0.272 176.379 176.600 -0.822 0.000 1.046 60 K CA 1.567 56.974 56.287 -1.467 0.000 0.940 60 K CB 0.045 32.012 32.500 -0.888 0.000 0.748 60 K HN 0.196 nan 8.250 nan 0.000 0.465 61 E N 0.599 120.532 120.200 -0.446 0.000 2.558 61 E HA 0.184 4.534 4.350 0.000 0.000 0.205 61 E C -0.257 176.220 176.600 -0.205 0.000 1.006 61 E CA -0.384 55.863 56.400 -0.255 0.000 0.961 61 E CB 0.313 29.913 29.700 -0.167 0.000 1.044 61 E HN 0.090 nan 8.360 nan 0.000 0.465 62 R N 1.543 121.867 120.500 -0.294 0.000 2.536 62 R HA 0.277 4.618 4.340 0.000 0.000 0.279 62 R C -1.496 174.608 176.300 -0.327 0.000 1.001 62 R CA -2.029 53.862 56.100 -0.347 0.000 1.027 62 R CB 0.190 30.073 30.300 -0.695 0.000 1.096 62 R HN -0.026 nan 8.270 nan 0.000 0.502 63 P HA -0.161 nan 4.420 nan 0.000 0.215 63 P C 1.110 178.401 177.300 -0.015 0.000 1.153 63 P CA 1.619 64.689 63.100 -0.049 0.000 0.853 63 P CB -0.118 31.611 31.700 0.048 0.000 0.788 64 F N -2.905 117.083 119.950 0.063 0.000 2.748 64 F HA 0.145 4.672 4.527 0.000 0.000 0.299 64 F C 2.014 177.852 175.800 0.063 0.000 1.154 64 F CA -0.507 57.512 58.000 0.033 0.000 1.446 64 F CB -1.637 37.348 39.000 -0.026 0.000 1.112 64 F HN -0.257 nan 8.300 nan 0.000 0.584 65 F N 2.556 122.295 119.950 -0.352 0.000 2.065 65 F HA -0.047 4.480 4.527 0.000 0.000 0.298 65 F C 2.478 178.275 175.800 -0.005 0.000 1.112 65 F CA 1.827 59.721 58.000 -0.176 0.000 1.212 65 F CB -0.962 37.911 39.000 -0.212 0.000 0.975 65 F HN 0.098 nan 8.300 nan 0.000 0.476 66 G N -0.754 108.050 108.800 0.007 0.000 2.469 66 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 66 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 66 G C 1.909 176.770 174.900 -0.064 0.000 1.150 66 G CA 0.822 45.888 45.100 -0.056 0.000 0.763 66 G HN 0.667 nan 8.290 nan 0.000 0.561 67 G N 0.338 109.142 108.800 0.006 0.000 2.421 67 G HA2 -0.031 3.929 3.960 0.000 0.000 0.217 67 G HA3 -0.031 3.929 3.960 0.000 0.000 0.217 67 G C 1.694 176.632 174.900 0.064 0.000 1.143 67 G CA 0.904 46.027 45.100 0.038 0.000 0.784 67 G HN 0.391 nan 8.290 nan 0.000 0.541 68 L N 0.929 122.173 121.223 0.036 0.000 2.056 68 L HA 0.060 4.400 4.340 0.000 0.000 0.207 68 L C 2.836 179.734 176.870 0.045 0.000 1.078 68 L CA 1.385 56.257 54.840 0.053 0.000 0.749 68 L CB -0.445 41.584 42.059 -0.051 0.000 0.901 68 L HN 0.073 nan 8.230 nan 0.000 0.433 69 V N -1.486 118.346 119.914 -0.136 0.000 2.548 69 V HA -0.183 3.937 4.120 0.000 0.000 0.249 69 V C 2.682 178.758 176.094 -0.030 0.000 1.055 69 V CA 1.541 63.772 62.300 -0.116 0.000 1.065 69 V CB -0.564 31.061 31.823 -0.331 0.000 0.681 69 V HN 0.542 nan 8.190 nan 0.000 0.462 70 S N -0.385 115.310 115.700 -0.008 0.000 2.355 70 S HA -0.171 4.300 4.470 0.000 0.000 0.222 70 S C 1.881 176.546 174.600 0.108 0.000 1.031 70 S CA 1.691 59.913 58.200 0.037 0.000 0.993 70 S CB -0.345 62.881 63.200 0.044 0.000 0.859 70 S HN 0.577 nan 8.310 nan 0.000 0.453 71 F N 1.905 121.854 119.950 -0.001 0.000 2.060 71 F HA 0.041 4.568 4.527 0.000 0.000 0.295 71 F C 1.798 177.631 175.800 0.055 0.000 1.120 71 F CA 1.080 59.095 58.000 0.024 0.000 1.205 71 F CB -0.931 38.083 39.000 0.024 0.000 0.986 71 F HN 0.180 nan 8.300 nan 0.000 0.470 72 I N 0.787 121.250 120.570 -0.179 0.000 2.530 72 I HA -0.246 3.924 4.170 0.000 0.000 0.257 72 I C 2.155 178.184 176.117 -0.146 0.000 1.179 72 I CA 1.997 63.161 61.300 -0.226 0.000 1.440 72 I CB -0.940 37.139 38.000 0.131 0.000 1.087 72 I HN 0.450 nan 8.210 nan 0.000 0.440 73 T N -4.062 110.438 114.554 -0.090 0.000 3.069 73 T HA 0.099 4.449 4.350 0.000 0.000 0.252 73 T C 1.525 176.188 174.700 -0.062 0.000 1.053 73 T CA 0.455 62.516 62.100 -0.065 0.000 0.964 73 T CB -0.418 68.424 68.868 -0.043 0.000 1.005 73 T HN 0.338 nan 8.240 nan 0.000 0.532 74 S N 0.010 115.663 115.700 -0.080 0.000 2.593 74 S HA 0.559 5.029 4.470 0.000 0.000 0.217 74 S C 0.978 175.554 174.600 -0.040 0.000 0.966 74 S CA -0.092 58.088 58.200 -0.032 0.000 0.914 74 S CB 0.097 63.316 63.200 0.032 0.000 0.776 74 S HN 0.842 nan 8.310 nan 0.000 0.523 75 G N 1.221 109.974 108.800 -0.079 0.000 2.550 75 G HA2 0.546 4.506 3.960 0.000 0.000 0.293 75 G HA3 0.546 4.506 3.960 0.000 0.000 0.293 75 G C -3.539 171.328 174.900 -0.056 0.000 1.402 75 G CA -1.221 43.847 45.100 -0.053 0.000 0.784 75 G HN 0.034 nan 8.290 nan 0.000 0.482 76 P HA 0.431 nan 4.420 nan 0.000 0.271 76 P C -0.610 176.678 177.300 -0.020 0.000 1.216 76 P CA -0.125 62.965 63.100 -0.016 0.000 0.776 76 P CB 1.835 33.530 31.700 -0.007 0.000 0.881 77 V N 3.250 123.169 119.914 0.008 0.000 2.769 77 V HA 0.336 4.456 4.120 0.000 0.000 0.312 77 V C 0.235 176.329 176.094 -0.000 0.000 1.061 77 V CA -0.860 61.441 62.300 0.001 0.000 0.931 77 V CB 2.356 34.216 31.823 0.063 0.000 1.010 77 V HN 0.476 nan 8.190 nan 0.000 0.433 78 V N 1.984 121.875 119.914 -0.038 0.000 2.357 78 V HA 0.960 5.081 4.120 0.000 0.000 0.284 78 V C 0.067 176.102 176.094 -0.099 0.000 1.018 78 V CA -0.540 61.741 62.300 -0.031 0.000 0.841 78 V CB 1.067 32.881 31.823 -0.015 0.000 0.991 78 V HN 1.046 nan 8.190 nan 0.000 0.437 79 A N 7.893 130.669 122.820 -0.072 0.000 2.305 79 A HA 0.981 5.301 4.320 0.000 0.000 0.322 79 A C -0.167 177.473 177.584 0.093 0.000 1.187 79 A CA -0.647 51.315 52.037 -0.125 0.000 0.825 79 A CB 1.132 20.110 19.000 -0.038 0.000 1.164 79 A HN 1.591 nan 8.150 nan 0.000 0.498 80 M N 1.811 121.368 119.600 -0.071 0.000 2.520 80 M HA 0.733 5.213 4.480 0.000 0.000 0.283 80 M C -1.533 174.632 176.300 -0.224 0.000 1.237 80 M CA -0.888 54.370 55.300 -0.069 0.000 0.885 80 M CB 1.790 34.283 32.600 -0.177 0.000 1.727 80 M HN 0.857 nan 8.290 nan 0.000 0.468 81 V N 1.619 121.305 119.914 -0.380 0.000 2.531 81 V HA 0.725 4.845 4.120 0.000 0.000 0.301 81 V C -2.071 173.778 176.094 -0.410 0.000 1.034 81 V CA -0.250 61.863 62.300 -0.313 0.000 0.865 81 V CB 1.891 33.549 31.823 -0.275 0.000 0.995 81 V HN 0.829 nan 8.190 nan 0.000 0.424 82 F N 3.862 123.674 119.950 -0.230 0.000 2.458 82 F HA 0.644 5.171 4.527 0.000 0.000 0.330 82 F C 0.344 176.032 175.800 -0.186 0.000 1.082 82 F CA -0.277 57.608 58.000 -0.191 0.000 0.995 82 F CB 1.941 40.785 39.000 -0.260 0.000 1.170 82 F HN 0.676 nan 8.300 nan 0.000 0.478 83 E N 1.591 121.852 120.200 0.102 0.000 2.187 83 E HA 0.698 5.048 4.350 0.000 0.000 0.268 83 E C -0.677 176.027 176.600 0.173 0.000 0.896 83 E CA -0.581 55.852 56.400 0.056 0.000 0.766 83 E CB 1.722 31.446 29.700 0.040 0.000 1.142 83 E HN 0.845 nan 8.360 nan 0.000 0.408 84 G N 2.905 111.770 108.800 0.109 0.000 2.368 84 G HA2 0.096 4.056 3.960 0.000 0.000 0.293 84 G HA3 0.096 4.056 3.960 0.000 0.000 0.293 84 G C -1.539 173.516 174.900 0.259 0.000 1.467 84 G CA -1.021 44.305 45.100 0.378 0.000 0.804 84 G HN 0.482 nan 8.290 nan 0.000 0.535 85 K N 0.116 120.755 120.400 0.397 0.000 2.402 85 K HA 0.444 4.764 4.320 0.000 0.000 0.285 85 K C 1.235 178.005 176.600 0.285 0.000 1.054 85 K CA 1.005 57.443 56.287 0.252 0.000 1.001 85 K CB 0.042 32.722 32.500 0.300 0.000 0.946 85 K HN 2.012 nan 8.250 nan 0.000 0.473 86 G N 2.952 111.835 108.800 0.139 0.000 2.225 86 G HA2 -0.285 3.675 3.960 0.000 0.000 0.267 86 G HA3 -0.285 3.675 3.960 0.000 0.000 0.267 86 G C 0.563 175.501 174.900 0.062 0.000 1.024 86 G CA 0.347 45.512 45.100 0.108 0.000 0.784 86 G HN 0.604 nan 8.290 nan 0.000 0.507 87 V N -0.399 119.442 119.914 -0.122 0.000 2.407 87 V HA -0.192 3.928 4.120 0.000 0.000 0.248 87 V C 2.724 178.655 176.094 -0.273 0.000 1.055 87 V CA 2.903 64.882 62.300 -0.534 0.000 1.049 87 V CB -0.202 31.069 31.823 -0.921 0.000 0.662 87 V HN 0.458 nan 8.190 nan 0.000 0.455 88 V N 0.772 120.602 119.914 -0.140 0.000 2.255 88 V HA -0.248 3.872 4.120 0.000 0.000 0.247 88 V C 2.865 178.942 176.094 -0.027 0.000 1.051 88 V CA 2.448 64.704 62.300 -0.074 0.000 1.018 88 V CB -1.426 30.378 31.823 -0.031 0.000 0.641 88 V HN 0.659 nan 8.190 nan 0.000 0.445 89 A N -1.176 121.646 122.820 0.004 0.000 1.969 89 A HA -0.182 4.138 4.320 0.000 0.000 0.218 89 A C 2.517 180.135 177.584 0.057 0.000 1.169 89 A CA 2.008 54.063 52.037 0.031 0.000 0.635 89 A CB -0.613 18.411 19.000 0.039 0.000 0.810 89 A HN 0.461 nan 8.150 nan 0.000 0.445 90 S N -0.451 115.302 115.700 0.089 0.000 2.357 90 S HA 0.013 4.483 4.470 0.000 0.000 0.221 90 S C 2.245 176.954 174.600 0.183 0.000 1.031 90 S CA 1.368 59.669 58.200 0.169 0.000 0.982 90 S CB -0.457 62.955 63.200 0.352 0.000 0.853 90 S HN 0.782 nan 8.310 nan 0.000 0.458 91 A N 2.219 125.137 122.820 0.163 0.000 1.917 91 A HA -0.129 4.191 4.320 0.000 0.000 0.219 91 A C 2.262 179.947 177.584 0.168 0.000 1.182 91 A CA 1.317 53.511 52.037 0.262 0.000 0.633 91 A CB -0.608 18.388 19.000 -0.007 0.000 0.819 91 A HN 0.457 nan 8.150 nan 0.000 0.448 92 R N -1.256 119.287 120.500 0.072 0.000 2.081 92 R HA -0.097 4.243 4.340 0.000 0.000 0.235 92 R C 2.127 178.458 176.300 0.051 0.000 1.131 92 R CA 1.481 57.608 56.100 0.046 0.000 0.960 92 R CB -0.911 29.405 30.300 0.026 0.000 0.856 92 R HN 0.539 nan 8.270 nan 0.000 0.436 93 L N 0.824 122.079 121.223 0.053 0.000 2.083 93 L HA -0.093 4.247 4.340 0.000 0.000 0.209 93 L C 2.217 179.100 176.870 0.021 0.000 1.083 93 L CA 1.588 56.448 54.840 0.035 0.000 0.752 93 L CB -0.272 41.808 42.059 0.035 0.000 0.899 93 L HN 0.109 nan 8.230 nan 0.000 0.433 94 M N -1.430 118.190 119.600 0.032 0.000 2.296 94 M HA -0.163 4.317 4.480 0.000 0.000 0.265 94 M C 2.070 178.371 176.300 0.002 0.000 1.064 94 M CA 1.514 56.798 55.300 -0.025 0.000 1.109 94 M CB -0.208 32.324 32.600 -0.112 0.000 1.396 94 M HN 0.269 nan 8.290 nan 0.000 0.430 95 I N -0.563 120.044 120.570 0.061 0.000 2.333 95 I HA 0.015 4.186 4.170 0.000 0.000 0.246 95 I C 1.362 177.504 176.117 0.041 0.000 1.106 95 I CA 0.806 62.149 61.300 0.071 0.000 1.411 95 I CB -0.303 37.745 38.000 0.080 0.000 1.082 95 I HN 0.476 nan 8.210 nan 0.000 0.420 96 G N 0.401 109.217 108.800 0.026 0.000 2.428 96 G HA2 -0.114 3.846 3.960 0.000 0.000 0.202 96 G HA3 -0.114 3.846 3.960 0.000 0.000 0.202 96 G C -0.490 174.422 174.900 0.020 0.000 1.247 96 G CA -0.360 44.748 45.100 0.014 0.000 1.020 96 G HN 0.273 nan 8.290 nan 0.000 0.529 97 V N -3.125 116.798 119.914 0.014 0.000 3.267 97 V HA 0.830 4.950 4.120 0.000 0.000 0.317 97 V C 1.702 177.804 176.094 0.014 0.000 1.131 97 V CA 0.788 63.097 62.300 0.015 0.000 1.031 97 V CB 0.707 32.534 31.823 0.007 0.000 1.159 97 V HN 1.273 nan 8.190 nan 0.000 0.454 98 T N 0.683 115.242 114.554 0.008 0.000 2.699 98 T HA -0.179 4.171 4.350 0.000 0.000 0.268 98 T C 0.906 175.589 174.700 -0.028 0.000 1.036 98 T CA 2.344 64.438 62.100 -0.011 0.000 1.147 98 T CB -0.557 68.287 68.868 -0.040 0.000 0.862 98 T HN 0.822 nan 8.240 nan 0.000 0.446 99 N N 1.617 120.300 118.700 -0.029 0.000 2.408 99 N HA 0.126 4.866 4.740 0.000 0.000 0.257 99 N C -2.227 173.273 175.510 -0.018 0.000 1.064 99 N CA -1.861 51.170 53.050 -0.033 0.000 0.952 99 N CB 1.600 40.066 38.487 -0.034 0.000 1.093 99 N HN -0.080 nan 8.380 nan 0.000 0.490 100 P HA -0.129 nan 4.420 nan 0.000 0.219 100 P C 0.842 178.134 177.300 -0.014 0.000 1.146 100 P CA 0.969 64.067 63.100 -0.003 0.000 0.808 100 P CB 0.269 31.974 31.700 0.010 0.000 0.779 101 L N -1.627 119.586 121.223 -0.018 0.000 2.291 101 L HA -0.042 4.298 4.340 0.000 0.000 0.214 101 L C 2.127 178.984 176.870 -0.021 0.000 1.120 101 L CA 1.038 55.866 54.840 -0.020 0.000 0.799 101 L CB -0.733 41.314 42.059 -0.020 0.000 0.925 101 L HN -0.036 nan 8.230 nan 0.000 0.446 102 A N -1.310 121.499 122.820 -0.019 0.000 2.238 102 A HA 0.132 4.453 4.320 0.000 0.000 0.210 102 A C 1.138 178.711 177.584 -0.018 0.000 1.179 102 A CA -0.038 51.989 52.037 -0.017 0.000 0.827 102 A CB -0.014 18.977 19.000 -0.014 0.000 0.856 102 A HN 0.235 nan 8.150 nan 0.000 0.488 103 S N 0.824 116.512 115.700 -0.020 0.000 2.548 103 S HA 0.519 4.989 4.470 0.000 0.000 0.277 103 S C 0.473 175.052 174.600 -0.036 0.000 1.315 103 S CA -0.104 58.082 58.200 -0.023 0.000 1.050 103 S CB 1.115 64.303 63.200 -0.020 0.000 0.918 103 S HN 0.631 nan 8.310 nan 0.000 0.497 104 A N 5.025 127.823 122.820 -0.037 0.000 2.388 104 A HA 0.494 4.814 4.320 0.000 0.000 0.257 104 A C -2.223 175.321 177.584 -0.067 0.000 1.095 104 A CA -1.527 50.483 52.037 -0.046 0.000 0.791 104 A CB -0.348 18.629 19.000 -0.038 0.000 1.029 104 A HN 0.531 nan 8.150 nan 0.000 0.489 105 P HA 0.221 nan 4.420 nan 0.000 0.265 105 P C 0.894 178.134 177.300 -0.099 0.000 1.193 105 P CA 1.444 64.483 63.100 -0.101 0.000 0.765 105 P CB 0.978 32.626 31.700 -0.086 0.000 0.823 106 G N 1.786 110.509 108.800 -0.128 0.000 2.391 106 G HA2 -0.195 3.766 3.960 0.000 0.000 0.204 106 G HA3 -0.195 3.766 3.960 0.000 0.000 0.204 106 G C 0.254 175.085 174.900 -0.115 0.000 1.012 106 G CA 0.229 45.262 45.100 -0.112 0.000 0.651 106 G HN 0.848 nan 8.290 nan 0.000 0.494 107 S N 0.325 115.962 115.700 -0.106 0.000 2.646 107 S HA 0.725 5.195 4.470 0.000 0.000 0.276 107 S C 1.519 176.068 174.600 -0.085 0.000 1.222 107 S CA -0.119 58.034 58.200 -0.079 0.000 1.014 107 S CB 1.820 64.991 63.200 -0.048 0.000 0.991 107 S HN 0.346 nan 8.310 nan 0.000 0.533 108 I N 1.036 121.600 120.570 -0.011 0.000 2.127 108 I HA -0.175 3.995 4.170 0.000 0.000 0.241 108 I C 2.946 179.127 176.117 0.108 0.000 1.075 108 I CA 1.394 62.755 61.300 0.101 0.000 1.334 108 I CB -0.296 37.806 38.000 0.171 0.000 1.040 108 I HN 0.697 nan 8.210 nan 0.000 0.405 109 R N 0.401 120.943 120.500 0.071 0.000 2.115 109 R HA -0.081 4.259 4.340 0.000 0.000 0.230 109 R C 2.360 178.660 176.300 -0.000 0.000 1.111 109 R CA 1.287 57.426 56.100 0.066 0.000 0.976 109 R CB -0.581 29.750 30.300 0.051 0.000 0.870 109 R HN 0.469 nan 8.270 nan 0.000 0.445 110 G N 0.652 109.420 108.800 -0.054 0.000 2.421 110 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 110 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 110 G C 0.825 175.621 174.900 -0.173 0.000 1.143 110 G CA 0.588 45.633 45.100 -0.092 0.000 0.784 110 G HN 0.188 nan 8.290 nan 0.000 0.541 111 D N -0.164 120.038 120.400 -0.330 0.000 2.213 111 D HA 0.052 4.693 4.640 0.000 0.000 0.205 111 D C 1.409 177.289 176.300 -0.699 0.000 0.961 111 D CA 0.613 54.239 54.000 -0.622 0.000 0.853 111 D CB 0.011 40.184 40.800 -1.046 0.000 0.967 111 D HN 0.414 nan 8.370 nan 0.000 0.496 112 F N -0.399 119.551 119.950 -0.001 0.000 2.784 112 F HA 0.353 4.880 4.527 0.000 0.000 0.323 112 F C 1.368 177.172 175.800 0.007 0.000 1.085 112 F CA -0.476 57.527 58.000 0.005 0.000 1.196 112 F CB 0.280 39.288 39.000 0.013 0.000 1.053 112 F HN -0.233 nan 8.300 nan 0.000 0.578 113 G N -0.185 108.697 108.800 0.137 0.000 2.441 113 G HA2 0.523 4.484 3.960 0.000 0.000 0.334 113 G HA3 0.523 4.484 3.960 0.000 0.000 0.334 113 G C -0.077 174.845 174.900 0.037 0.000 1.161 113 G CA -0.234 44.919 45.100 0.089 0.000 0.935 113 G HN -0.087 nan 8.290 nan 0.000 0.488 114 V N -0.314 119.613 119.914 0.022 0.000 3.332 114 V HA 0.224 4.344 4.120 0.000 0.000 0.263 114 V C -0.057 176.027 176.094 -0.017 0.000 1.562 114 V CA 0.403 62.704 62.300 0.001 0.000 1.040 114 V CB 0.968 32.794 31.823 0.005 0.000 0.857 114 V HN 0.699 nan 8.190 nan 0.000 0.428 115 D N -0.383 120.001 120.400 -0.027 0.000 2.481 115 D HA 0.289 4.929 4.640 0.000 0.000 0.244 115 D C 0.859 177.118 176.300 -0.067 0.000 1.057 115 D CA -0.155 53.813 54.000 -0.054 0.000 0.848 115 D CB 3.019 43.775 40.800 -0.074 0.000 1.388 115 D HN -0.097 nan 8.370 nan 0.000 0.475 116 V N 2.975 122.839 119.914 -0.084 0.000 2.490 116 V HA -0.095 4.025 4.120 0.000 0.000 0.250 116 V C 2.185 178.196 176.094 -0.138 0.000 1.061 116 V CA 2.113 64.349 62.300 -0.106 0.000 1.064 116 V CB -0.369 31.374 31.823 -0.134 0.000 0.670 116 V HN 0.753 nan 8.190 nan 0.000 0.461 117 G N -0.472 108.227 108.800 -0.168 0.000 2.880 117 G HA2 -0.029 3.931 3.960 0.000 0.000 0.209 117 G HA3 -0.029 3.931 3.960 0.000 0.000 0.209 117 G C 0.909 175.593 174.900 -0.361 0.000 1.157 117 G CA -0.153 44.806 45.100 -0.236 0.000 0.779 117 G HN 0.325 nan 8.290 nan 0.000 0.539 118 R N 1.251 121.603 120.500 -0.246 0.000 2.651 118 R HA 0.159 4.500 4.340 0.000 0.000 0.282 118 R C -0.372 175.921 176.300 -0.011 0.000 1.565 118 R CA -0.462 55.519 56.100 -0.198 0.000 1.661 118 R CB 0.181 30.373 30.300 -0.180 0.000 1.189 118 R HN 0.372 nan 8.270 nan 0.000 0.621 119 N N 1.187 119.921 118.700 0.058 0.000 2.453 119 N HA 0.081 4.821 4.740 0.000 0.000 0.270 119 N C 0.765 176.360 175.510 0.142 0.000 1.195 119 N CA -0.482 52.620 53.050 0.087 0.000 0.902 119 N CB -0.120 38.401 38.487 0.056 0.000 1.186 119 N HN 0.365 nan 8.380 nan 0.000 0.510 120 I N -1.498 119.173 120.570 0.167 0.000 4.198 120 I HA -0.381 3.789 4.170 0.000 0.000 0.096 120 I C 0.408 176.613 176.117 0.147 0.000 0.540 120 I CA 1.911 63.305 61.300 0.156 0.000 1.132 120 I CB -0.852 37.232 38.000 0.140 0.000 1.005 120 I HN 0.492 nan 8.210 nan 0.000 0.186 121 I N -1.161 119.500 120.570 0.152 0.000 2.894 121 I HA 0.481 4.651 4.170 0.000 0.000 0.302 121 I C -0.545 175.672 176.117 0.167 0.000 1.188 121 I CA -0.813 60.563 61.300 0.127 0.000 1.014 121 I CB 1.959 40.017 38.000 0.096 0.000 1.242 121 I HN 0.222 nan 8.210 nan 0.000 0.430 122 H N 4.850 123.967 119.070 0.077 0.000 2.499 122 H HA 0.816 5.372 4.556 0.000 0.000 0.340 122 H C -0.823 174.532 175.328 0.045 0.000 1.148 122 H CA -0.263 55.873 56.048 0.145 0.000 1.215 122 H CB 1.987 31.894 29.762 0.242 0.000 1.529 122 H HN 0.703 nan 8.280 nan 0.000 0.510 123 G N 2.134 110.426 108.800 -0.846 0.000 2.701 123 G HA2 0.366 4.326 3.960 0.000 0.000 0.300 123 G HA3 0.366 4.326 3.960 0.000 0.000 0.300 123 G C -1.100 173.471 174.900 -0.548 0.000 1.410 123 G CA -0.860 43.882 45.100 -0.596 0.000 1.014 123 G HN 0.707 nan 8.290 nan 0.000 0.509 124 S N 0.879 116.460 115.700 -0.198 0.000 2.563 124 S HA 0.066 4.536 4.470 0.000 0.000 0.294 124 S C 1.161 175.768 174.600 0.013 0.000 1.279 124 S CA 0.357 58.587 58.200 0.050 0.000 1.069 124 S CB 1.025 64.307 63.200 0.136 0.000 0.828 124 S HN 0.809 nan 8.310 nan 0.000 0.497 125 D N 0.654 121.092 120.400 0.063 0.000 2.348 125 D HA 0.025 4.665 4.640 0.000 0.000 0.211 125 D C 0.559 176.887 176.300 0.046 0.000 0.998 125 D CA 0.174 54.206 54.000 0.054 0.000 0.873 125 D CB 0.005 40.856 40.800 0.085 0.000 0.925 125 D HN 0.440 nan 8.370 nan 0.000 0.524 126 S N -1.871 113.857 115.700 0.047 0.000 2.615 126 S HA 0.338 4.808 4.470 0.000 0.000 0.269 126 S C 0.578 175.199 174.600 0.034 0.000 1.161 126 S CA -0.487 57.734 58.200 0.036 0.000 0.817 126 S CB 1.397 64.618 63.200 0.036 0.000 1.131 126 S HN -0.187 nan 8.310 nan 0.000 0.467 127 V N 1.237 121.165 119.914 0.025 0.000 2.626 127 V HA -0.085 4.035 4.120 0.000 0.000 0.252 127 V C 2.309 178.419 176.094 0.027 0.000 1.067 127 V CA 2.253 64.566 62.300 0.022 0.000 1.081 127 V CB -1.296 30.535 31.823 0.013 0.000 0.686 127 V HN 0.858 nan 8.190 nan 0.000 0.468 128 E N 0.414 120.630 120.200 0.027 0.000 2.028 128 E HA -0.121 4.229 4.350 0.000 0.000 0.191 128 E C 2.475 179.095 176.600 0.033 0.000 0.988 128 E CA 1.558 57.973 56.400 0.025 0.000 0.799 128 E CB -0.529 29.183 29.700 0.020 0.000 0.755 128 E HN 0.470 nan 8.360 nan 0.000 0.447 129 S N 0.487 116.213 115.700 0.043 0.000 2.368 129 S HA -0.167 4.303 4.470 0.000 0.000 0.225 129 S C 2.046 176.698 174.600 0.087 0.000 1.030 129 S CA 0.995 59.230 58.200 0.059 0.000 0.999 129 S CB -0.414 62.831 63.200 0.075 0.000 0.844 129 S HN 0.402 nan 8.310 nan 0.000 0.459 130 A N 2.794 125.669 122.820 0.092 0.000 1.865 130 A HA -0.168 4.152 4.320 0.000 0.000 0.217 130 A C 1.904 179.544 177.584 0.093 0.000 1.191 130 A CA 1.734 53.841 52.037 0.117 0.000 0.623 130 A CB -0.818 18.230 19.000 0.080 0.000 0.826 130 A HN 0.446 nan 8.150 nan 0.000 0.444 131 N N -0.633 118.101 118.700 0.058 0.000 2.289 131 N HA -0.149 4.591 4.740 0.000 0.000 0.184 131 N C 1.784 177.321 175.510 0.044 0.000 1.016 131 N CA 1.360 54.437 53.050 0.045 0.000 0.872 131 N CB -0.452 38.052 38.487 0.028 0.000 0.973 131 N HN 0.685 nan 8.380 nan 0.000 0.433 132 R N 1.248 121.773 120.500 0.042 0.000 2.062 132 R HA 0.019 4.359 4.340 0.000 0.000 0.226 132 R C 1.516 177.839 176.300 0.038 0.000 1.125 132 R CA 1.026 57.145 56.100 0.032 0.000 0.966 132 R CB 0.016 30.329 30.300 0.022 0.000 0.861 132 R HN 0.191 nan 8.270 nan 0.000 0.433 133 E N 0.572 120.801 120.200 0.047 0.000 2.072 133 E HA -0.153 4.197 4.350 0.000 0.000 0.191 133 E C 2.081 178.640 176.600 -0.067 0.000 0.985 133 E CA 1.471 57.873 56.400 0.004 0.000 0.801 133 E CB -0.081 29.632 29.700 0.022 0.000 0.750 133 E HN 0.384 nan 8.360 nan 0.000 0.452 134 I N 1.112 121.706 120.570 0.041 0.000 2.208 134 I HA -0.286 3.885 4.170 0.000 0.000 0.245 134 I C 2.482 178.706 176.117 0.179 0.000 1.097 134 I CA 1.036 62.427 61.300 0.152 0.000 1.363 134 I CB -0.309 37.768 38.000 0.127 0.000 1.051 134 I HN 0.098 nan 8.210 nan 0.000 0.413 135 A N 0.257 123.137 122.820 0.101 0.000 2.067 135 A HA -0.124 4.196 4.320 0.000 0.000 0.219 135 A C 2.328 179.948 177.584 0.060 0.000 1.158 135 A CA 1.170 53.255 52.037 0.080 0.000 0.661 135 A CB -0.553 18.473 19.000 0.043 0.000 0.801 135 A HN 0.430 nan 8.150 nan 0.000 0.452 136 L N -2.728 118.524 121.223 0.048 0.000 2.162 136 L HA -0.071 4.269 4.340 0.000 0.000 0.205 136 L C 2.121 178.921 176.870 -0.117 0.000 1.086 136 L CA 0.915 55.731 54.840 -0.040 0.000 0.778 136 L CB -0.092 41.943 42.059 -0.041 0.000 0.928 136 L HN 0.651 nan 8.230 nan 0.000 0.446 137 W N -1.655 119.516 121.300 -0.216 0.000 2.872 137 W HA 0.164 4.824 4.660 -0.000 0.000 0.266 137 W C 0.190 176.491 176.519 -0.363 0.000 1.276 137 W CA -0.420 56.738 57.345 -0.312 0.000 1.471 137 W CB 0.221 29.425 29.460 -0.426 0.000 1.071 137 W HN -0.183 nan 8.180 nan 0.000 0.619 138 F N 0.690 120.728 119.950 0.146 0.000 2.546 138 F HA 0.420 4.947 4.527 0.000 0.000 0.320 138 F C 0.388 176.213 175.800 0.042 0.000 1.076 138 F CA -1.433 56.624 58.000 0.096 0.000 0.928 138 F CB 1.342 40.402 39.000 0.099 0.000 1.189 138 F HN -0.566 nan 8.300 nan 0.000 0.465 139 K N 2.673 123.213 120.400 0.234 0.000 2.110 139 K HA 0.303 4.623 4.320 0.000 0.000 0.263 139 K C -1.969 174.708 176.600 0.128 0.000 0.975 139 K CA -1.533 54.829 56.287 0.126 0.000 0.895 139 K CB 1.147 33.693 32.500 0.077 0.000 1.060 139 K HN 0.206 nan 8.250 nan 0.000 0.448 140 P HA -0.265 nan 4.420 nan 0.000 0.218 140 P C 0.581 177.905 177.300 0.041 0.000 1.146 140 P CA 1.362 64.492 63.100 0.050 0.000 0.820 140 P CB 0.191 31.910 31.700 0.031 0.000 0.778 141 E N -0.514 119.715 120.200 0.049 0.000 2.478 141 E HA -0.067 4.283 4.350 0.000 0.000 0.194 141 E C 1.093 177.724 176.600 0.053 0.000 1.045 141 E CA 0.599 57.022 56.400 0.039 0.000 0.868 141 E CB -0.367 29.353 29.700 0.032 0.000 0.885 141 E HN 0.368 nan 8.360 nan 0.000 0.505 142 E N 0.696 120.952 120.200 0.094 0.000 2.474 142 E HA 0.231 4.581 4.350 0.000 0.000 0.195 142 E C -0.010 176.627 176.600 0.063 0.000 1.039 142 E CA -0.101 56.383 56.400 0.140 0.000 0.881 142 E CB 0.499 30.377 29.700 0.297 0.000 0.970 142 E HN 0.201 nan 8.360 nan 0.000 0.486 143 L N 1.614 122.831 121.223 -0.010 0.000 2.329 143 L HA 0.378 4.719 4.340 0.000 0.000 0.279 143 L C -0.113 176.714 176.870 -0.071 0.000 1.014 143 L CA -0.844 53.928 54.840 -0.113 0.000 0.814 143 L CB 1.775 43.755 42.059 -0.131 0.000 1.257 143 L HN -0.038 nan 8.230 nan 0.000 0.424 144 L N 2.227 123.398 121.223 -0.088 0.000 2.499 144 L HA 0.004 4.344 4.340 0.000 0.000 0.273 144 L C 1.571 178.415 176.870 -0.044 0.000 1.195 144 L CA 0.046 54.853 54.840 -0.054 0.000 0.882 144 L CB 1.177 43.202 42.059 -0.056 0.000 1.133 144 L HN 0.843 nan 8.230 nan 0.000 0.483 145 T N 0.213 114.751 114.554 -0.025 0.000 2.639 145 T HA -0.038 4.312 4.350 0.000 0.000 0.261 145 T C 0.525 175.214 174.700 -0.018 0.000 1.053 145 T CA 0.550 62.639 62.100 -0.019 0.000 1.158 145 T CB 0.058 68.919 68.868 -0.010 0.000 0.863 145 T HN 0.532 nan 8.240 nan 0.000 0.413 146 E N 0.782 120.975 120.200 -0.013 0.000 2.238 146 E HA 0.604 4.954 4.350 0.000 0.000 0.267 146 E C -1.236 175.363 176.600 -0.002 0.000 0.887 146 E CA -0.769 55.626 56.400 -0.008 0.000 0.769 146 E CB 2.891 32.589 29.700 -0.004 0.000 1.187 146 E HN 0.102 nan 8.360 nan 0.000 0.416 147 V N 2.278 122.195 119.914 0.006 0.000 2.607 147 V HA 0.166 4.286 4.120 0.000 0.000 0.289 147 V C 0.116 176.232 176.094 0.036 0.000 1.053 147 V CA -0.410 61.903 62.300 0.022 0.000 0.996 147 V CB 0.887 32.733 31.823 0.038 0.000 0.995 147 V HN 0.504 nan 8.190 nan 0.000 0.476 148 K N 6.072 126.496 120.400 0.040 0.000 2.423 148 K HA 0.356 4.676 4.320 0.000 0.000 0.234 148 K C -1.978 174.660 176.600 0.065 0.000 1.051 148 K CA -1.105 55.209 56.287 0.045 0.000 1.021 148 K CB 0.880 33.398 32.500 0.031 0.000 1.474 148 K HN 0.571 nan 8.250 nan 0.000 0.474 149 P HA 0.100 nan 4.420 nan 0.000 0.320 149 P C -0.739 176.607 177.300 0.078 0.000 1.402 149 P CA -0.227 62.942 63.100 0.114 0.000 0.873 149 P CB 0.443 32.263 31.700 0.200 0.000 2.179 150 N N -0.169 118.573 118.700 0.070 0.000 2.430 150 N HA 0.193 4.933 4.740 0.000 0.000 0.290 150 N C -2.086 173.442 175.510 0.030 0.000 1.063 150 N CA -1.817 51.248 53.050 0.024 0.000 0.883 150 N CB 2.001 40.477 38.487 -0.020 0.000 1.465 150 N HN 0.038 nan 8.380 nan 0.000 0.493 151 P HA -0.037 nan 4.420 nan 0.000 0.225 151 P C 0.246 177.559 177.300 0.022 0.000 1.148 151 P CA 0.855 63.985 63.100 0.049 0.000 0.779 151 P CB 0.565 32.287 31.700 0.038 0.000 0.780 152 N N -0.582 118.108 118.700 -0.017 0.000 2.398 152 N HA 0.085 4.825 4.740 0.000 0.000 0.188 152 N C 1.675 177.124 175.510 -0.101 0.000 1.122 152 N CA 0.222 53.247 53.050 -0.043 0.000 0.866 152 N CB 0.056 38.516 38.487 -0.045 0.000 0.970 152 N HN 0.278 nan 8.380 nan 0.000 0.462 153 L N -0.563 120.559 121.223 -0.169 0.000 2.202 153 L HA 0.077 4.417 4.340 0.000 0.000 0.205 153 L C -0.264 176.292 176.870 -0.523 0.000 1.083 153 L CA 0.741 55.331 54.840 -0.416 0.000 0.790 153 L CB 0.171 41.849 42.059 -0.635 0.000 0.942 153 L HN 0.002 nan 8.230 nan 0.000 0.452 154 Y N -0.553 119.750 120.300 0.004 0.000 2.446 154 Y HA 0.329 4.879 4.550 0.000 0.000 0.345 154 Y C 0.286 176.191 175.900 0.008 0.000 0.984 154 Y CA -1.390 56.716 58.100 0.011 0.000 1.058 154 Y CB 1.114 39.587 38.460 0.022 0.000 1.220 154 Y HN -0.098 nan 8.280 nan 0.000 0.455 155 E N 0.000 120.313 120.200 0.189 0.000 2.725 155 E HA 0.000 4.350 4.350 0.000 0.000 0.291 155 E CA 0.000 56.462 56.400 0.103 0.000 0.976 155 E CB 0.000 29.747 29.700 0.079 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440