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 1ncl_1_A DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAG 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 0.000 176.066 176.094 -0.046 0.000 1.182 6 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 6 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 7 N N 2.926 121.546 118.700 -0.133 0.000 2.461 7 N HA 0.130 4.874 4.740 0.006 0.000 0.188 7 N C 0.646 176.083 175.510 -0.123 0.000 1.134 7 N CA 0.124 53.035 53.050 -0.231 0.000 0.878 7 N CB 0.237 38.334 38.487 -0.650 0.000 0.972 7 N HN 0.522 nan 8.380 nan 0.000 0.456 8 K N 0.918 121.275 120.400 -0.071 0.000 2.437 8 K HA 0.087 4.411 4.320 0.006 0.000 0.205 8 K C -0.129 176.458 176.600 -0.021 0.000 1.026 8 K CA -0.094 56.169 56.287 -0.040 0.000 1.153 8 K CB 0.424 32.899 32.500 -0.041 0.000 0.863 8 K HN 0.239 nan 8.250 nan 0.000 0.502 9 E N 1.748 121.941 120.200 -0.012 0.000 2.392 9 E HA 0.029 4.383 4.350 0.006 0.000 0.264 9 E C -0.604 175.980 176.600 -0.028 0.000 1.024 9 E CA 0.218 56.609 56.400 -0.013 0.000 0.903 9 E CB 0.617 30.314 29.700 -0.005 0.000 0.963 9 E HN 0.076 nan 8.360 nan 0.000 0.432 10 R N 1.871 122.350 120.500 -0.036 0.000 2.750 10 R HA 0.433 4.777 4.340 0.006 0.000 0.281 10 R C -0.858 175.413 176.300 -0.049 0.000 0.972 10 R CA -0.747 55.323 56.100 -0.049 0.000 0.912 10 R CB 2.347 32.623 30.300 -0.040 0.000 1.187 10 R HN 0.435 nan 8.270 nan 0.000 0.464 11 T N 1.005 115.518 114.554 -0.068 0.000 2.906 11 T HA 0.514 4.867 4.350 0.006 0.000 0.295 11 T C -1.745 172.958 174.700 0.004 0.000 1.075 11 T CA -0.554 61.520 62.100 -0.044 0.000 1.005 11 T CB 0.979 69.765 68.868 -0.137 0.000 1.136 11 T HN 0.354 nan 8.240 nan 0.000 0.498 12 F N 4.444 124.356 119.950 -0.063 0.000 2.415 12 F HA 0.759 5.289 4.527 0.006 0.000 0.348 12 F C -1.441 174.329 175.800 -0.050 0.000 1.119 12 F CA -0.994 56.979 58.000 -0.044 0.000 1.069 12 F CB 0.608 39.618 39.000 0.016 0.000 1.124 12 F HN 0.391 nan 8.300 nan 0.000 0.472 13 L N 5.800 126.448 121.223 -0.957 0.000 2.381 13 L HA 0.858 5.201 4.340 0.006 0.000 0.268 13 L C -0.907 175.384 176.870 -0.965 0.000 0.997 13 L CA -1.195 53.217 54.840 -0.714 0.000 0.818 13 L CB 1.991 43.811 42.059 -0.399 0.000 1.310 13 L HN 0.753 nan 8.230 nan 0.000 0.416 14 A N 2.375 124.847 122.820 -0.580 0.000 2.375 14 A HA 0.663 4.987 4.320 0.006 0.000 0.295 14 A C -0.869 176.626 177.584 -0.147 0.000 1.066 14 A CA -0.467 51.295 52.037 -0.460 0.000 0.722 14 A CB 1.563 20.209 19.000 -0.591 0.000 1.206 14 A HN 0.354 nan 8.150 nan 0.000 0.435 15 V N 4.368 124.229 119.914 -0.088 0.000 2.405 15 V HA 0.100 4.223 4.120 0.006 0.000 0.264 15 V C 0.684 176.787 176.094 0.015 0.000 1.048 15 V CA -0.073 62.227 62.300 -0.001 0.000 0.966 15 V CB 0.151 31.980 31.823 0.010 0.000 1.015 15 V HN 0.893 nan 8.190 nan 0.000 0.477 16 K N 5.754 126.198 120.400 0.074 0.000 2.156 16 K HA 0.158 4.481 4.320 0.006 0.000 0.242 16 K C -1.484 175.140 176.600 0.040 0.000 1.033 16 K CA -1.220 55.120 56.287 0.087 0.000 0.878 16 K CB 0.130 32.767 32.500 0.230 0.000 1.057 16 K HN 0.254 nan 8.250 nan 0.000 0.505 17 P HA -0.232 nan 4.420 nan 0.000 0.217 17 P C 0.530 177.865 177.300 0.058 0.000 1.148 17 P CA 1.493 64.516 63.100 -0.128 0.000 0.828 17 P CB 0.053 31.478 31.700 -0.458 0.000 0.783 18 D N -1.271 119.290 120.400 0.269 0.000 2.149 18 D HA -0.082 4.562 4.640 0.006 0.000 0.201 18 D C 2.174 178.554 176.300 0.133 0.000 0.972 18 D CA 1.596 55.763 54.000 0.277 0.000 0.835 18 D CB -1.476 39.535 40.800 0.352 0.000 0.966 18 D HN 0.150 nan 8.370 nan 0.000 0.476 19 G N 0.948 109.816 108.800 0.112 0.000 2.394 19 G HA2 -0.132 3.832 3.960 0.006 0.000 0.215 19 G HA3 -0.132 3.832 3.960 0.006 0.000 0.215 19 G C 1.906 176.812 174.900 0.011 0.000 1.165 19 G CA 0.947 46.075 45.100 0.047 0.000 0.784 19 G HN 0.278 nan 8.290 nan 0.000 0.535 20 V N 1.622 121.548 119.914 0.020 0.000 2.295 20 V HA -0.113 4.010 4.120 0.006 0.000 0.246 20 V C 3.323 179.419 176.094 0.003 0.000 1.049 20 V CA 1.998 64.301 62.300 0.004 0.000 1.024 20 V CB -0.873 30.951 31.823 0.001 0.000 0.648 20 V HN 0.446 nan 8.190 nan 0.000 0.447 21 A N -0.016 122.815 122.820 0.019 0.000 1.972 21 A HA -0.187 4.137 4.320 0.006 0.000 0.219 21 A C 2.232 179.823 177.584 0.012 0.000 1.169 21 A CA 1.483 53.533 52.037 0.022 0.000 0.635 21 A CB -0.446 18.581 19.000 0.046 0.000 0.810 21 A HN 0.550 nan 8.150 nan 0.000 0.446 22 R N -1.034 119.469 120.500 0.006 0.000 2.320 22 R HA 0.230 4.574 4.340 0.006 0.000 0.211 22 R C 0.962 177.229 176.300 -0.056 0.000 0.931 22 R CA 0.415 56.504 56.100 -0.018 0.000 1.071 22 R CB -0.177 30.112 30.300 -0.018 0.000 1.025 22 R HN 0.614 nan 8.270 nan 0.000 0.495 23 G N 1.447 110.217 108.800 -0.049 0.000 2.272 23 G HA2 -0.248 3.716 3.960 0.006 0.000 0.280 23 G HA3 -0.248 3.716 3.960 0.006 0.000 0.280 23 G C 0.311 175.142 174.900 -0.114 0.000 1.067 23 G CA -0.044 45.018 45.100 -0.063 0.000 0.902 23 G HN 0.346 nan 8.290 nan 0.000 0.500 24 L N -0.664 120.478 121.223 -0.134 0.000 2.693 24 L HA 0.175 4.519 4.340 0.006 0.000 0.235 24 L C 2.488 179.291 176.870 -0.111 0.000 1.127 24 L CA -0.212 54.499 54.840 -0.216 0.000 0.914 24 L CB 0.358 42.222 42.059 -0.326 0.000 1.193 24 L HN 0.197 nan 8.230 nan 0.000 0.502 25 V N 0.887 120.771 119.914 -0.050 0.000 2.255 25 V HA -0.250 3.874 4.120 0.006 0.000 0.247 25 V C 2.580 178.687 176.094 0.022 0.000 1.051 25 V CA 2.469 64.769 62.300 -0.001 0.000 1.018 25 V CB -0.983 30.845 31.823 0.008 0.000 0.641 25 V HN 0.599 nan 8.190 nan 0.000 0.445 26 G N -0.504 108.300 108.800 0.007 0.000 2.402 26 G HA2 -0.289 3.675 3.960 0.006 0.000 0.216 26 G HA3 -0.289 3.675 3.960 0.006 0.000 0.216 26 G C 1.488 176.403 174.900 0.025 0.000 1.162 26 G CA 0.987 46.102 45.100 0.025 0.000 0.777 26 G HN 0.568 nan 8.290 nan 0.000 0.539 27 E N 0.687 120.877 120.200 -0.016 0.000 2.077 27 E HA -0.096 4.258 4.350 0.006 0.000 0.193 27 E C 2.334 178.951 176.600 0.028 0.000 0.989 27 E CA 0.972 57.365 56.400 -0.010 0.000 0.800 27 E CB -0.379 29.261 29.700 -0.099 0.000 0.746 27 E HN 0.506 nan 8.360 nan 0.000 0.452 28 I N 0.160 120.752 120.570 0.037 0.000 2.202 28 I HA -0.218 3.956 4.170 0.006 0.000 0.242 28 I C 2.342 178.563 176.117 0.173 0.000 1.091 28 I CA 0.988 62.349 61.300 0.101 0.000 1.368 28 I CB -0.240 37.840 38.000 0.133 0.000 1.058 28 I HN 0.171 nan 8.210 nan 0.000 0.410 29 I N 0.837 121.529 120.570 0.203 0.000 2.208 29 I HA -0.309 3.865 4.170 0.006 0.000 0.245 29 I C 2.815 179.061 176.117 0.215 0.000 1.097 29 I CA 1.389 62.873 61.300 0.306 0.000 1.363 29 I CB -0.548 37.606 38.000 0.257 0.000 1.051 29 I HN 0.196 nan 8.210 nan 0.000 0.413 30 A N 0.875 123.762 122.820 0.111 0.000 1.940 30 A HA -0.230 4.093 4.320 0.006 0.000 0.219 30 A C 2.384 179.963 177.584 -0.009 0.000 1.176 30 A CA 1.588 53.661 52.037 0.060 0.000 0.631 30 A CB -0.615 18.406 19.000 0.035 0.000 0.814 30 A HN 0.343 nan 8.150 nan 0.000 0.446 31 R N -2.097 118.352 120.500 -0.085 0.000 2.096 31 R HA -0.150 4.194 4.340 0.006 0.000 0.235 31 R C 1.884 177.963 176.300 -0.369 0.000 1.127 31 R CA 1.758 57.712 56.100 -0.244 0.000 0.968 31 R CB -0.396 29.687 30.300 -0.361 0.000 0.861 31 R HN 0.682 nan 8.270 nan 0.000 0.440 32 Y N 0.621 120.828 120.300 -0.154 0.000 2.337 32 Y HA -0.049 4.504 4.550 0.006 0.000 0.293 32 Y C 2.078 177.877 175.900 -0.168 0.000 1.123 32 Y CA 0.848 58.762 58.100 -0.311 0.000 1.201 32 Y CB -0.017 37.824 38.460 -1.031 0.000 1.011 32 Y HN 0.072 nan 8.280 nan 0.000 0.545 33 E N 0.168 120.429 120.200 0.102 0.000 2.106 33 E HA -0.182 4.172 4.350 0.006 0.000 0.192 33 E C 1.908 178.520 176.600 0.020 0.000 0.984 33 E CA 1.058 57.547 56.400 0.149 0.000 0.806 33 E CB -0.072 29.728 29.700 0.167 0.000 0.750 33 E HN 0.438 nan 8.360 nan 0.000 0.458 34 K N 0.755 121.130 120.400 -0.041 0.000 2.097 34 K HA -0.148 4.176 4.320 0.006 0.000 0.205 34 K C 2.093 178.605 176.600 -0.147 0.000 1.050 34 K CA 0.932 57.170 56.287 -0.082 0.000 0.938 34 K CB -0.013 32.434 32.500 -0.088 0.000 0.718 34 K HN -0.153 nan 8.250 nan 0.000 0.442 35 K N -0.015 120.259 120.400 -0.211 0.000 2.147 35 K HA -0.123 4.200 4.320 0.006 0.000 0.205 35 K C 1.013 177.343 176.600 -0.452 0.000 1.049 35 K CA 1.691 57.767 56.287 -0.352 0.000 0.936 35 K CB -0.013 32.228 32.500 -0.431 0.000 0.722 35 K HN 0.322 nan 8.250 nan 0.000 0.446 36 G N -1.926 106.683 108.800 -0.319 0.000 2.192 36 G HA2 -0.170 3.794 3.960 0.006 0.000 0.193 36 G HA3 -0.170 3.794 3.960 0.006 0.000 0.193 36 G C -0.209 174.631 174.900 -0.101 0.000 0.999 36 G CA -0.188 44.768 45.100 -0.239 0.000 0.659 36 G HN 0.107 nan 8.290 nan 0.000 0.503 37 F N 0.770 120.790 119.950 0.116 0.000 2.418 37 F HA 0.569 5.100 4.527 0.006 0.000 0.341 37 F C 0.959 176.980 175.800 0.369 0.000 1.120 37 F CA -0.996 57.139 58.000 0.226 0.000 1.232 37 F CB 1.404 40.488 39.000 0.140 0.000 1.175 37 F HN -0.053 nan 8.300 nan 0.000 0.569 38 V N 4.648 124.898 119.914 0.560 0.000 2.394 38 V HA 0.197 4.321 4.120 0.006 0.000 0.282 38 V C -0.266 175.907 176.094 0.130 0.000 1.031 38 V CA -0.926 61.570 62.300 0.327 0.000 0.881 38 V CB 1.439 33.381 31.823 0.198 0.000 0.982 38 V HN 0.483 nan 8.190 nan 0.000 0.451 39 L N 5.725 126.895 121.223 -0.088 0.000 2.433 39 L HA 0.200 4.544 4.340 0.006 0.000 0.275 39 L C 0.729 177.414 176.870 -0.308 0.000 1.128 39 L CA 0.988 55.502 54.840 -0.543 0.000 0.875 39 L CB 1.136 42.954 42.059 -0.402 0.000 1.171 39 L HN 0.503 nan 8.230 nan 0.000 0.463 40 V N 4.081 123.774 119.914 -0.369 0.000 3.621 40 V HA 0.475 4.599 4.120 0.006 0.000 0.263 40 V C 0.814 176.726 176.094 -0.303 0.000 1.272 40 V CA 0.665 62.813 62.300 -0.253 0.000 1.080 40 V CB 0.454 32.153 31.823 -0.206 0.000 0.816 40 V HN 0.881 nan 8.190 nan 0.000 0.451 41 G N 0.091 108.638 108.800 -0.422 0.000 2.742 41 G HA2 0.625 4.589 3.960 0.006 0.000 0.296 41 G HA3 0.625 4.589 3.960 0.006 0.000 0.296 41 G C -2.253 172.496 174.900 -0.251 0.000 1.436 41 G CA -0.388 44.427 45.100 -0.475 0.000 0.928 41 G HN 0.050 nan 8.290 nan 0.000 0.520 42 L N 0.970 122.261 121.223 0.114 0.000 2.666 42 L HA 0.811 5.154 4.340 0.006 0.000 0.259 42 L C -1.202 175.813 176.870 0.241 0.000 0.919 42 L CA -0.603 54.343 54.840 0.177 0.000 0.927 42 L CB 1.916 43.980 42.059 0.008 0.000 1.423 42 L HN 0.937 nan 8.230 nan 0.000 0.426 43 K N 3.354 123.877 120.400 0.205 0.000 2.598 43 K HA 0.418 4.742 4.320 0.006 0.000 0.271 43 K C -1.985 174.649 176.600 0.057 0.000 0.947 43 K CA -0.909 55.438 56.287 0.100 0.000 0.854 43 K CB 1.596 34.132 32.500 0.061 0.000 1.401 43 K HN 0.658 nan 8.250 nan 0.000 0.415 44 Q N 3.232 123.053 119.800 0.035 0.000 2.230 44 Q HA 0.662 5.006 4.340 0.006 0.000 0.253 44 Q C -1.053 174.957 176.000 0.016 0.000 0.919 44 Q CA -0.813 55.007 55.803 0.027 0.000 0.908 44 Q CB 1.001 29.750 28.738 0.018 0.000 1.245 44 Q HN 0.661 nan 8.270 nan 0.000 0.437 45 L N -0.357 120.881 121.223 0.025 0.000 2.671 45 L HA 0.670 5.014 4.340 0.006 0.000 0.259 45 L C -1.534 175.340 176.870 0.007 0.000 1.021 45 L CA -1.269 53.575 54.840 0.006 0.000 0.871 45 L CB 1.633 43.688 42.059 -0.007 0.000 1.472 45 L HN 0.311 nan 8.230 nan 0.000 0.410 46 V N 1.587 121.486 119.914 -0.025 0.000 2.311 46 V HA 0.434 4.558 4.120 0.006 0.000 0.275 46 V C -2.034 174.019 176.094 -0.068 0.000 1.022 46 V CA -1.315 60.961 62.300 -0.040 0.000 0.830 46 V CB 0.899 32.694 31.823 -0.046 0.000 1.012 46 V HN 0.673 nan 8.190 nan 0.000 0.452 47 P HA 0.184 nan 4.420 nan 0.000 0.268 47 P C 0.257 177.467 177.300 -0.151 0.000 1.204 47 P CA 0.085 63.084 63.100 -0.167 0.000 0.768 47 P CB 0.346 31.952 31.700 -0.157 0.000 0.842 48 T N -0.848 113.596 114.554 -0.182 0.000 2.874 48 T HA 0.220 4.574 4.350 0.006 0.000 0.281 48 T C 1.202 175.823 174.700 -0.132 0.000 0.994 48 T CA -0.683 61.336 62.100 -0.136 0.000 1.015 48 T CB 1.028 69.816 68.868 -0.132 0.000 1.028 48 T HN 0.301 nan 8.240 nan 0.000 0.523 49 K N 0.250 120.595 120.400 -0.091 0.000 2.103 49 K HA -0.174 4.149 4.320 0.006 0.000 0.207 49 K C 1.512 178.072 176.600 -0.067 0.000 1.048 49 K CA 1.853 58.098 56.287 -0.070 0.000 0.930 49 K CB -0.266 32.206 32.500 -0.046 0.000 0.716 49 K HN 0.624 nan 8.250 nan 0.000 0.444 50 D N 0.849 121.202 120.400 -0.079 0.000 2.117 50 D HA -0.181 4.463 4.640 0.006 0.000 0.197 50 D C 1.920 178.150 176.300 -0.117 0.000 0.987 50 D CA 0.904 54.859 54.000 -0.074 0.000 0.829 50 D CB -0.209 40.542 40.800 -0.080 0.000 0.961 50 D HN 0.188 nan 8.370 nan 0.000 0.460 51 L N 1.131 122.227 121.223 -0.212 0.000 2.056 51 L HA -0.033 4.311 4.340 0.006 0.000 0.207 51 L C 2.173 178.864 176.870 -0.298 0.000 1.078 51 L CA 1.743 56.364 54.840 -0.365 0.000 0.749 51 L CB -0.848 40.854 42.059 -0.595 0.000 0.901 51 L HN -0.041 nan 8.230 nan 0.000 0.433 52 A N -0.459 122.243 122.820 -0.196 0.000 1.865 52 A HA -0.251 4.073 4.320 0.006 0.000 0.217 52 A C 2.168 179.820 177.584 0.113 0.000 1.191 52 A CA 1.980 54.001 52.037 -0.026 0.000 0.623 52 A CB -0.789 18.210 19.000 -0.003 0.000 0.826 52 A HN 0.626 nan 8.150 nan 0.000 0.444 53 E N -0.642 119.612 120.200 0.090 0.000 2.153 53 E HA -0.141 4.212 4.350 0.006 0.000 0.194 53 E C 2.230 179.007 176.600 0.295 0.000 0.988 53 E CA 1.141 57.710 56.400 0.281 0.000 0.811 53 E CB -0.159 29.700 29.700 0.265 0.000 0.746 53 E HN 0.590 nan 8.360 nan 0.000 0.466 54 S N -0.083 115.683 115.700 0.110 0.000 2.371 54 S HA -0.190 4.284 4.470 0.006 0.000 0.224 54 S C 1.949 176.583 174.600 0.056 0.000 1.029 54 S CA 1.229 59.458 58.200 0.049 0.000 0.978 54 S CB -0.168 63.006 63.200 -0.045 0.000 0.833 54 S HN 0.377 nan 8.310 nan 0.000 0.466 55 H N -0.382 118.653 119.070 -0.057 0.000 2.319 55 H HA -0.055 4.504 4.556 0.006 0.000 0.299 55 H C 0.771 176.051 175.328 -0.080 0.000 1.092 55 H CA 2.225 58.214 56.048 -0.098 0.000 1.302 55 H CB -0.279 29.386 29.762 -0.162 0.000 1.373 55 H HN 0.513 nan 8.280 nan 0.000 0.497 56 Y N -0.174 120.251 120.300 0.208 0.000 2.532 56 Y HA 0.378 4.934 4.550 0.009 0.000 0.283 56 Y C 2.070 178.178 175.900 0.347 0.000 1.181 56 Y CA 0.200 58.490 58.100 0.317 0.000 1.256 56 Y CB -0.472 38.235 38.460 0.411 0.000 1.112 56 Y HN 0.369 nan 8.280 nan 0.000 0.521 57 A N 0.899 123.882 122.820 0.272 0.000 1.940 57 A HA -0.340 3.984 4.320 0.006 0.000 0.221 57 A C 2.202 179.728 177.584 -0.096 0.000 1.190 57 A CA 2.286 54.355 52.037 0.053 0.000 0.647 57 A CB -0.604 18.397 19.000 0.001 0.000 0.821 57 A HN 0.678 nan 8.150 nan 0.000 0.457 58 E N -1.175 118.954 120.200 -0.119 0.000 2.273 58 E HA -0.251 4.103 4.350 0.006 0.000 0.198 58 E C 0.996 177.356 176.600 -0.400 0.000 1.002 58 E CA 1.502 57.741 56.400 -0.268 0.000 0.828 58 E CB -0.532 28.974 29.700 -0.323 0.000 0.747 58 E HN 0.828 nan 8.360 nan 0.000 0.491 59 H N 0.789 119.856 119.070 -0.005 0.000 2.594 59 H HA 0.140 4.700 4.556 0.006 0.000 0.279 59 H C 1.385 176.476 175.328 -0.394 0.000 1.042 59 H CA 0.773 56.757 56.048 -0.106 0.000 1.177 59 H CB 0.409 30.075 29.762 -0.161 0.000 1.524 59 H HN 0.349 nan 8.280 nan 0.000 0.537 60 K N 1.271 121.267 120.400 -0.674 0.000 2.362 60 K HA -0.168 4.156 4.320 0.006 0.000 0.202 60 K C 0.919 177.131 176.600 -0.647 0.000 1.045 60 K CA 1.600 57.071 56.287 -1.360 0.000 0.936 60 K CB 0.142 32.011 32.500 -1.051 0.000 0.747 60 K HN 0.059 nan 8.250 nan 0.000 0.467 61 E N 0.083 120.096 120.200 -0.312 0.000 2.472 61 E HA 0.104 4.458 4.350 0.006 0.000 0.196 61 E C -0.172 176.397 176.600 -0.052 0.000 1.033 61 E CA -0.046 56.265 56.400 -0.149 0.000 0.886 61 E CB 0.412 30.058 29.700 -0.090 0.000 0.944 61 E HN 0.152 nan 8.360 nan 0.000 0.492 62 R N 0.636 121.116 120.500 -0.033 0.000 2.532 62 R HA 0.193 4.537 4.340 0.006 0.000 0.272 62 R C -1.591 174.758 176.300 0.080 0.000 1.032 62 R CA -2.257 53.896 56.100 0.089 0.000 1.089 62 R CB -0.518 29.918 30.300 0.227 0.000 1.098 62 R HN -0.038 nan 8.270 nan 0.000 0.526 63 P HA -0.099 nan 4.420 nan 0.000 0.220 63 P C 1.035 178.440 177.300 0.175 0.000 1.152 63 P CA 1.164 64.359 63.100 0.158 0.000 0.812 63 P CB -0.035 31.757 31.700 0.153 0.000 0.792 64 F N -1.905 118.086 119.950 0.069 0.000 2.771 64 F HA 0.117 4.645 4.527 0.003 0.000 0.299 64 F C 1.845 177.657 175.800 0.019 0.000 1.177 64 F CA -0.553 57.456 58.000 0.014 0.000 1.450 64 F CB -1.657 37.320 39.000 -0.038 0.000 1.114 64 F HN -0.255 nan 8.300 nan 0.000 0.587 65 F N 2.290 121.871 119.950 -0.615 0.000 2.126 65 F HA 0.020 4.549 4.527 0.004 0.000 0.299 65 F C 2.327 177.992 175.800 -0.224 0.000 1.096 65 F CA 1.632 59.332 58.000 -0.501 0.000 1.255 65 F CB -0.927 37.900 39.000 -0.288 0.000 0.997 65 F HN 0.082 nan 8.300 nan 0.000 0.479 66 G N -0.415 108.304 108.800 -0.135 0.000 2.440 66 G HA2 -0.229 3.734 3.960 0.006 0.000 0.218 66 G HA3 -0.229 3.734 3.960 0.006 0.000 0.218 66 G C 1.934 176.734 174.900 -0.167 0.000 1.154 66 G CA 0.709 45.709 45.100 -0.167 0.000 0.767 66 G HN 0.639 nan 8.290 nan 0.000 0.552 67 G N 0.585 109.332 108.800 -0.087 0.000 2.422 67 G HA2 -0.085 3.879 3.960 0.006 0.000 0.218 67 G HA3 -0.085 3.879 3.960 0.006 0.000 0.218 67 G C 1.784 176.650 174.900 -0.057 0.000 1.140 67 G CA 0.639 45.721 45.100 -0.031 0.000 0.775 67 G HN 0.427 nan 8.290 nan 0.000 0.545 68 L N 0.202 121.294 121.223 -0.218 0.000 2.027 68 L HA -0.079 4.265 4.340 0.006 0.000 0.206 68 L C 2.998 179.755 176.870 -0.189 0.000 1.074 68 L CA 0.605 55.236 54.840 -0.348 0.000 0.745 68 L CB -0.670 40.819 42.059 -0.949 0.000 0.898 68 L HN 0.081 nan 8.230 nan 0.000 0.433 69 V N -0.367 119.363 119.914 -0.306 0.000 2.287 69 V HA -0.282 3.842 4.120 0.006 0.000 0.248 69 V C 2.598 178.658 176.094 -0.058 0.000 1.053 69 V CA 2.159 64.357 62.300 -0.169 0.000 1.027 69 V CB -0.639 30.944 31.823 -0.401 0.000 0.646 69 V HN 0.419 nan 8.190 nan 0.000 0.447 70 S N -0.050 115.618 115.700 -0.054 0.000 2.370 70 S HA -0.205 4.269 4.470 0.006 0.000 0.226 70 S C 1.820 176.457 174.600 0.062 0.000 1.033 70 S CA 1.820 60.024 58.200 0.007 0.000 1.011 70 S CB -0.528 62.688 63.200 0.026 0.000 0.852 70 S HN 0.538 nan 8.310 nan 0.000 0.457 71 F N 1.886 121.830 119.950 -0.011 0.000 2.113 71 F HA 0.084 4.615 4.527 0.007 0.000 0.297 71 F C 1.934 177.769 175.800 0.059 0.000 1.103 71 F CA 0.626 58.640 58.000 0.023 0.000 1.248 71 F CB -0.482 38.535 39.000 0.027 0.000 0.999 71 F HN 0.119 nan 8.300 nan 0.000 0.475 72 I N -0.046 120.466 120.570 -0.096 0.000 2.614 72 I HA -0.223 3.950 4.170 0.006 0.000 0.258 72 I C 1.652 177.699 176.117 -0.117 0.000 1.189 72 I CA 1.735 62.976 61.300 -0.098 0.000 1.462 72 I CB -0.291 37.831 38.000 0.203 0.000 1.092 72 I HN 0.348 nan 8.210 nan 0.000 0.442 73 T N -3.321 111.173 114.554 -0.100 0.000 3.086 73 T HA 0.066 4.420 4.350 0.006 0.000 0.250 73 T C 1.647 176.280 174.700 -0.111 0.000 1.074 73 T CA 0.421 62.466 62.100 -0.091 0.000 0.988 73 T CB -0.232 68.595 68.868 -0.068 0.000 0.988 73 T HN 0.390 nan 8.240 nan 0.000 0.530 74 S N 0.245 115.840 115.700 -0.175 0.000 2.522 74 S HA 0.483 4.957 4.470 0.006 0.000 0.227 74 S C 1.058 175.577 174.600 -0.135 0.000 0.986 74 S CA 0.099 58.214 58.200 -0.141 0.000 0.929 74 S CB -0.180 62.938 63.200 -0.137 0.000 0.769 74 S HN 0.890 nan 8.310 nan 0.000 0.529 75 G N 0.809 109.512 108.800 -0.161 0.000 2.488 75 G HA2 0.523 4.487 3.960 0.006 0.000 0.301 75 G HA3 0.523 4.487 3.960 0.006 0.000 0.301 75 G C -3.512 171.335 174.900 -0.087 0.000 1.339 75 G CA -1.121 43.916 45.100 -0.106 0.000 0.803 75 G HN 0.058 nan 8.290 nan 0.000 0.482 76 P HA 0.430 nan 4.420 nan 0.000 0.269 76 P C -0.667 176.619 177.300 -0.024 0.000 1.215 76 P CA -0.099 62.984 63.100 -0.029 0.000 0.780 76 P CB 1.661 33.352 31.700 -0.016 0.000 0.898 77 V N 2.314 122.235 119.914 0.010 0.000 2.789 77 V HA 0.234 4.358 4.120 0.006 0.000 0.311 77 V C -0.085 176.028 176.094 0.031 0.000 1.073 77 V CA -0.797 61.519 62.300 0.027 0.000 0.921 77 V CB 2.653 34.537 31.823 0.101 0.000 1.009 77 V HN 0.216 nan 8.190 nan 0.000 0.426 78 V N 4.010 123.925 119.914 0.002 0.000 2.311 78 V HA 0.688 4.812 4.120 0.006 0.000 0.275 78 V C 0.452 176.521 176.094 -0.043 0.000 1.022 78 V CA -0.409 61.894 62.300 0.005 0.000 0.830 78 V CB 1.359 33.189 31.823 0.012 0.000 1.012 78 V HN 0.983 nan 8.190 nan 0.000 0.452 79 A N 7.864 130.683 122.820 -0.001 0.000 2.309 79 A HA 0.972 5.295 4.320 0.006 0.000 0.298 79 A C -0.228 177.449 177.584 0.155 0.000 1.165 79 A CA -0.465 51.548 52.037 -0.038 0.000 0.821 79 A CB 0.814 19.899 19.000 0.141 0.000 1.102 79 A HN 0.972 nan 8.150 nan 0.000 0.500 80 M N 1.079 120.638 119.600 -0.069 0.000 2.569 80 M HA 0.756 5.239 4.480 0.006 0.000 0.279 80 M C -2.018 174.131 176.300 -0.251 0.000 1.253 80 M CA -0.787 54.469 55.300 -0.073 0.000 0.867 80 M CB 1.925 34.438 32.600 -0.145 0.000 1.727 80 M HN 0.233 nan 8.290 nan 0.000 0.467 81 V N 2.108 121.777 119.914 -0.407 0.000 2.531 81 V HA 0.612 4.735 4.120 0.006 0.000 0.301 81 V C -1.423 174.411 176.094 -0.433 0.000 1.034 81 V CA -0.272 61.824 62.300 -0.340 0.000 0.865 81 V CB 1.891 33.464 31.823 -0.418 0.000 0.995 81 V HN 0.747 nan 8.190 nan 0.000 0.424 82 F N 2.499 122.307 119.950 -0.237 0.000 2.492 82 F HA 0.609 5.139 4.527 0.006 0.000 0.327 82 F C 0.302 175.996 175.800 -0.178 0.000 1.079 82 F CA -0.456 57.424 58.000 -0.199 0.000 0.967 82 F CB 1.927 40.750 39.000 -0.294 0.000 1.169 82 F HN 0.472 nan 8.300 nan 0.000 0.472 83 E N 1.184 121.462 120.200 0.131 0.000 2.238 83 E HA 0.738 5.092 4.350 0.006 0.000 0.267 83 E C -0.706 176.034 176.600 0.233 0.000 0.887 83 E CA -0.730 55.722 56.400 0.086 0.000 0.769 83 E CB 2.122 31.853 29.700 0.051 0.000 1.187 83 E HN 0.852 nan 8.360 nan 0.000 0.416 84 G N 2.628 111.541 108.800 0.189 0.000 2.328 84 G HA2 0.024 3.988 3.960 0.006 0.000 0.299 84 G HA3 0.024 3.988 3.960 0.006 0.000 0.299 84 G C -1.517 173.562 174.900 0.297 0.000 1.435 84 G CA -0.977 44.378 45.100 0.425 0.000 0.865 84 G HN 0.489 nan 8.290 nan 0.000 0.601 85 K N 0.187 120.830 120.400 0.404 0.000 2.447 85 K HA 0.419 4.742 4.320 0.006 0.000 0.281 85 K C 1.311 178.090 176.600 0.298 0.000 1.031 85 K CA 1.000 57.457 56.287 0.283 0.000 1.019 85 K CB 0.126 32.840 32.500 0.358 0.000 0.918 85 K HN 2.198 nan 8.250 nan 0.000 0.476 86 G N 3.092 111.985 108.800 0.154 0.000 2.296 86 G HA2 -0.285 3.679 3.960 0.006 0.000 0.282 86 G HA3 -0.285 3.679 3.960 0.006 0.000 0.282 86 G C 0.607 175.549 174.900 0.070 0.000 1.014 86 G CA 0.440 45.610 45.100 0.116 0.000 0.812 86 G HN 0.584 nan 8.290 nan 0.000 0.508 87 V N -0.599 119.265 119.914 -0.083 0.000 2.490 87 V HA -0.172 3.952 4.120 0.006 0.000 0.250 87 V C 2.739 178.643 176.094 -0.316 0.000 1.061 87 V CA 2.670 64.660 62.300 -0.517 0.000 1.064 87 V CB -0.093 31.247 31.823 -0.806 0.000 0.670 87 V HN 0.408 nan 8.190 nan 0.000 0.461 88 V N 0.409 120.232 119.914 -0.151 0.000 2.295 88 V HA -0.196 3.927 4.120 0.006 0.000 0.246 88 V C 2.753 178.818 176.094 -0.048 0.000 1.049 88 V CA 2.225 64.469 62.300 -0.093 0.000 1.024 88 V CB -1.130 30.668 31.823 -0.042 0.000 0.648 88 V HN 0.639 nan 8.190 nan 0.000 0.447 89 A N -1.065 121.749 122.820 -0.010 0.000 1.898 89 A HA -0.160 4.163 4.320 0.006 0.000 0.214 89 A C 2.526 180.137 177.584 0.045 0.000 1.183 89 A CA 1.812 53.861 52.037 0.020 0.000 0.622 89 A CB -0.702 18.319 19.000 0.035 0.000 0.824 89 A HN 0.448 nan 8.150 nan 0.000 0.444 90 S N -0.101 115.645 115.700 0.077 0.000 2.359 90 S HA -0.104 4.370 4.470 0.006 0.000 0.224 90 S C 2.190 176.893 174.600 0.170 0.000 1.035 90 S CA 1.731 60.030 58.200 0.165 0.000 1.018 90 S CB -0.467 62.949 63.200 0.361 0.000 0.876 90 S HN 0.806 nan 8.310 nan 0.000 0.448 91 A N 1.604 124.480 122.820 0.092 0.000 1.933 91 A HA -0.048 4.275 4.320 0.006 0.000 0.218 91 A C 2.229 179.880 177.584 0.111 0.000 1.175 91 A CA 1.257 53.385 52.037 0.151 0.000 0.628 91 A CB -0.548 18.365 19.000 -0.144 0.000 0.814 91 A HN 0.614 nan 8.150 nan 0.000 0.444 92 R N -1.247 119.276 120.500 0.038 0.000 2.081 92 R HA -0.098 4.245 4.340 0.006 0.000 0.235 92 R C 2.055 178.382 176.300 0.046 0.000 1.131 92 R CA 1.383 57.499 56.100 0.027 0.000 0.960 92 R CB -0.563 29.745 30.300 0.013 0.000 0.856 92 R HN 0.471 nan 8.270 nan 0.000 0.436 93 L N 0.823 122.079 121.223 0.054 0.000 2.093 93 L HA -0.091 4.252 4.340 0.006 0.000 0.208 93 L C 2.088 178.980 176.870 0.036 0.000 1.085 93 L CA 1.677 56.542 54.840 0.043 0.000 0.755 93 L CB -0.218 41.869 42.059 0.046 0.000 0.904 93 L HN 0.137 nan 8.230 nan 0.000 0.435 94 M N -1.585 118.051 119.600 0.059 0.000 2.319 94 M HA -0.155 4.329 4.480 0.006 0.000 0.265 94 M C 2.115 178.427 176.300 0.019 0.000 1.068 94 M CA 1.449 56.755 55.300 0.009 0.000 1.118 94 M CB -0.212 32.370 32.600 -0.030 0.000 1.395 94 M HN 0.243 nan 8.290 nan 0.000 0.435 95 I N -0.331 120.283 120.570 0.073 0.000 2.233 95 I HA -0.016 4.158 4.170 0.006 0.000 0.243 95 I C 1.277 177.420 176.117 0.044 0.000 1.093 95 I CA 0.929 62.275 61.300 0.076 0.000 1.380 95 I CB -0.313 37.734 38.000 0.079 0.000 1.067 95 I HN 0.464 nan 8.210 nan 0.000 0.413 96 G N 0.112 108.930 108.800 0.030 0.000 2.422 96 G HA2 -0.067 3.897 3.960 0.006 0.000 0.607 96 G HA3 -0.067 3.897 3.960 0.006 0.000 0.607 96 G C -0.570 174.344 174.900 0.023 0.000 1.270 96 G CA -0.438 44.672 45.100 0.017 0.000 0.992 96 G HN 0.327 nan 8.290 nan 0.000 0.499 97 V N -2.617 117.307 119.914 0.018 0.000 3.262 97 V HA 0.783 4.907 4.120 0.006 0.000 0.313 97 V C 1.746 177.856 176.094 0.027 0.000 1.070 97 V CA 1.001 63.314 62.300 0.021 0.000 1.049 97 V CB 0.733 32.563 31.823 0.012 0.000 1.157 97 V HN 1.348 nan 8.190 nan 0.000 0.454 98 T N 0.895 115.466 114.554 0.029 0.000 2.665 98 T HA -0.207 4.147 4.350 0.006 0.000 0.268 98 T C 0.980 175.690 174.700 0.018 0.000 1.035 98 T CA 2.337 64.456 62.100 0.032 0.000 1.151 98 T CB -0.597 68.284 68.868 0.022 0.000 0.862 98 T HN 0.876 nan 8.240 nan 0.000 0.438 99 N N 1.645 120.348 118.700 0.005 0.000 2.420 99 N HA 0.093 4.837 4.740 0.006 0.000 0.249 99 N C -2.296 173.215 175.510 0.002 0.000 1.033 99 N CA -1.905 51.143 53.050 -0.003 0.000 0.944 99 N CB 1.657 40.136 38.487 -0.013 0.000 1.113 99 N HN -0.047 nan 8.380 nan 0.000 0.502 100 P HA -0.159 nan 4.420 nan 0.000 0.217 100 P C 1.104 178.401 177.300 -0.004 0.000 1.148 100 P CA 1.031 64.137 63.100 0.010 0.000 0.828 100 P CB 0.265 31.979 31.700 0.023 0.000 0.783 101 L N -1.710 119.509 121.223 -0.008 0.000 2.275 101 L HA -0.091 4.253 4.340 0.006 0.000 0.215 101 L C 2.140 179.000 176.870 -0.016 0.000 1.119 101 L CA 1.263 56.095 54.840 -0.013 0.000 0.790 101 L CB -0.766 41.285 42.059 -0.013 0.000 0.919 101 L HN -0.015 nan 8.230 nan 0.000 0.443 102 A N -1.471 121.341 122.820 -0.013 0.000 2.267 102 A HA 0.146 4.469 4.320 0.006 0.000 0.213 102 A C 1.131 178.706 177.584 -0.015 0.000 1.192 102 A CA -0.073 51.956 52.037 -0.014 0.000 0.851 102 A CB 0.068 19.062 19.000 -0.010 0.000 0.881 102 A HN 0.224 nan 8.150 nan 0.000 0.494 103 S N 0.940 116.630 115.700 -0.016 0.000 2.548 103 S HA 0.527 5.001 4.470 0.006 0.000 0.277 103 S C 0.489 175.067 174.600 -0.036 0.000 1.315 103 S CA -0.099 58.089 58.200 -0.020 0.000 1.050 103 S CB 1.109 64.299 63.200 -0.016 0.000 0.918 103 S HN 0.637 nan 8.310 nan 0.000 0.497 104 A N 2.746 125.544 122.820 -0.037 0.000 2.407 104 A HA 0.589 4.912 4.320 0.006 0.000 0.248 104 A C 0.949 178.490 177.584 -0.072 0.000 1.082 104 A CA -0.236 51.773 52.037 -0.048 0.000 0.785 104 A CB -0.222 18.754 19.000 -0.039 0.000 1.020 104 A HN 0.933 nan 8.150 nan 0.000 0.489 105 G N -0.404 108.348 108.800 -0.081 0.000 2.391 105 G HA2 0.483 4.447 3.960 0.006 0.000 0.234 105 G HA3 0.483 4.447 3.960 0.006 0.000 0.234 105 G C 1.168 176.004 174.900 -0.107 0.000 1.284 105 G CA 0.444 45.478 45.100 -0.111 0.000 0.873 105 G HN 2.282 nan 8.290 nan 0.000 0.549 106 G N 0.023 108.740 108.800 -0.138 0.000 2.238 106 G HA2 -0.090 3.874 3.960 0.006 0.000 0.217 106 G HA3 -0.090 3.874 3.960 0.006 0.000 0.217 106 G C 0.691 175.521 174.900 -0.115 0.000 0.996 106 G CA 0.840 45.871 45.100 -0.115 0.000 0.632 106 G HN 2.004 nan 8.290 nan 0.000 0.503 107 S N -0.264 115.367 115.700 -0.115 0.000 2.681 107 S HA 0.777 5.251 4.470 0.006 0.000 0.299 107 S C 1.424 175.965 174.600 -0.098 0.000 1.113 107 S CA -0.228 57.922 58.200 -0.084 0.000 1.013 107 S CB 2.053 65.224 63.200 -0.048 0.000 1.076 107 S HN 0.284 nan 8.310 nan 0.000 0.534 108 I N 0.989 121.549 120.570 -0.018 0.000 2.127 108 I HA -0.184 3.990 4.170 0.006 0.000 0.241 108 I C 2.811 178.982 176.117 0.089 0.000 1.075 108 I CA 1.309 62.665 61.300 0.093 0.000 1.334 108 I CB -0.298 37.804 38.000 0.170 0.000 1.040 108 I HN 0.678 nan 8.210 nan 0.000 0.405 109 R N 0.606 121.143 120.500 0.062 0.000 2.148 109 R HA -0.040 4.304 4.340 0.006 0.000 0.223 109 R C 2.349 178.642 176.300 -0.012 0.000 1.088 109 R CA 1.244 57.377 56.100 0.056 0.000 0.985 109 R CB -0.652 29.681 30.300 0.055 0.000 0.880 109 R HN 0.452 nan 8.270 nan 0.000 0.451 110 G N 1.374 110.136 108.800 -0.063 0.000 2.408 110 G HA2 -0.218 3.746 3.960 0.006 0.000 0.217 110 G HA3 -0.218 3.746 3.960 0.006 0.000 0.217 110 G C 0.841 175.638 174.900 -0.172 0.000 1.150 110 G CA 0.664 45.707 45.100 -0.095 0.000 0.776 110 G HN 0.187 nan 8.290 nan 0.000 0.542 111 D N -0.220 119.981 120.400 -0.331 0.000 2.213 111 D HA 0.058 4.702 4.640 0.006 0.000 0.205 111 D C 1.320 177.225 176.300 -0.659 0.000 0.961 111 D CA 0.598 54.220 54.000 -0.630 0.000 0.853 111 D CB -0.006 40.106 40.800 -1.146 0.000 0.967 111 D HN 0.403 nan 8.370 nan 0.000 0.496 112 F N -0.442 119.509 119.950 0.001 0.000 2.767 112 F HA 0.381 4.911 4.527 0.006 0.000 0.323 112 F C 1.232 177.039 175.800 0.011 0.000 1.091 112 F CA -0.508 57.497 58.000 0.008 0.000 1.192 112 F CB 0.575 39.583 39.000 0.014 0.000 1.056 112 F HN -0.224 nan 8.300 nan 0.000 0.571 113 G N -0.364 108.518 108.800 0.136 0.000 2.511 113 G HA2 0.544 4.508 3.960 0.006 0.000 0.318 113 G HA3 0.544 4.508 3.960 0.006 0.000 0.318 113 G C -0.217 174.711 174.900 0.046 0.000 1.210 113 G CA -0.316 44.842 45.100 0.097 0.000 0.969 113 G HN -0.137 nan 8.290 nan 0.000 0.484 114 V N -0.373 119.561 119.914 0.033 0.000 3.408 114 V HA 0.214 4.338 4.120 0.006 0.000 0.263 114 V C -0.409 175.684 176.094 -0.002 0.000 1.503 114 V CA 0.489 62.797 62.300 0.012 0.000 1.046 114 V CB 1.170 33.000 31.823 0.013 0.000 0.851 114 V HN 0.636 nan 8.190 nan 0.000 0.435 115 D N -0.887 119.510 120.400 -0.006 0.000 2.505 115 D HA 0.381 5.025 4.640 0.006 0.000 0.249 115 D C 0.892 177.174 176.300 -0.030 0.000 1.082 115 D CA -0.169 53.815 54.000 -0.027 0.000 0.839 115 D CB 2.548 43.321 40.800 -0.045 0.000 1.317 115 D HN -0.163 nan 8.370 nan 0.000 0.497 116 V N 3.297 123.188 119.914 -0.037 0.000 2.324 116 V HA -0.152 3.972 4.120 0.006 0.000 0.250 116 V C 2.270 178.335 176.094 -0.048 0.000 1.060 116 V CA 2.450 64.728 62.300 -0.036 0.000 1.042 116 V CB -0.607 31.183 31.823 -0.056 0.000 0.650 116 V HN 0.775 nan 8.190 nan 0.000 0.450 117 G N -0.480 108.265 108.800 -0.091 0.000 2.509 117 G HA2 -0.122 3.841 3.960 0.006 0.000 0.218 117 G HA3 -0.122 3.841 3.960 0.006 0.000 0.218 117 G C 1.031 175.780 174.900 -0.252 0.000 1.124 117 G CA 0.095 45.102 45.100 -0.156 0.000 0.776 117 G HN 0.375 nan 8.290 nan 0.000 0.547 118 R N 0.833 121.238 120.500 -0.159 0.000 2.738 118 R HA 0.122 4.465 4.340 0.006 0.000 0.280 118 R C -0.143 176.162 176.300 0.009 0.000 1.456 118 R CA -0.381 55.640 56.100 -0.131 0.000 1.612 118 R CB 0.169 30.394 30.300 -0.126 0.000 1.286 118 R HN 0.395 nan 8.270 nan 0.000 0.660 119 N N 1.003 119.737 118.700 0.056 0.000 2.327 119 N HA 0.058 4.802 4.740 0.006 0.000 0.231 119 N C 0.908 176.499 175.510 0.135 0.000 1.130 119 N CA -0.309 52.795 53.050 0.091 0.000 0.845 119 N CB -0.184 38.350 38.487 0.078 0.000 1.073 119 N HN 0.479 nan 8.380 nan 0.000 0.496 120 I N -2.022 118.644 120.570 0.159 0.000 4.381 120 I HA -0.378 3.796 4.170 0.006 0.000 0.070 120 I C 0.280 176.490 176.117 0.155 0.000 0.586 120 I CA 1.697 63.092 61.300 0.159 0.000 1.055 120 I CB -0.858 37.228 38.000 0.145 0.000 0.943 120 I HN 0.374 nan 8.210 nan 0.000 0.171 121 I N -0.864 119.799 120.570 0.154 0.000 2.994 121 I HA 0.521 4.695 4.170 0.006 0.000 0.306 121 I C -0.734 175.480 176.117 0.162 0.000 1.195 121 I CA -0.707 60.672 61.300 0.131 0.000 1.001 121 I CB 2.146 40.208 38.000 0.103 0.000 1.244 121 I HN 0.217 nan 8.210 nan 0.000 0.437 122 H N 4.177 123.277 119.070 0.050 0.000 2.495 122 H HA 0.794 5.354 4.556 0.006 0.000 0.348 122 H C -0.922 174.402 175.328 -0.007 0.000 1.113 122 H CA -0.341 55.762 56.048 0.091 0.000 1.195 122 H CB 2.019 31.877 29.762 0.161 0.000 1.521 122 H HN 0.703 nan 8.280 nan 0.000 0.509 123 G N 2.458 110.783 108.800 -0.793 0.000 2.662 123 G HA2 0.382 4.345 3.960 0.006 0.000 0.302 123 G HA3 0.382 4.345 3.960 0.006 0.000 0.302 123 G C -1.020 173.555 174.900 -0.541 0.000 1.389 123 G CA -0.838 43.953 45.100 -0.515 0.000 0.998 123 G HN 0.709 nan 8.290 nan 0.000 0.502 124 S N 0.598 116.194 115.700 -0.174 0.000 2.558 124 S HA 0.071 4.545 4.470 0.006 0.000 0.291 124 S C 1.101 175.694 174.600 -0.011 0.000 1.306 124 S CA 0.431 58.655 58.200 0.039 0.000 1.056 124 S CB 1.121 64.398 63.200 0.129 0.000 0.836 124 S HN 0.830 nan 8.310 nan 0.000 0.504 125 D N -0.180 120.247 120.400 0.046 0.000 2.350 125 D HA 0.064 4.707 4.640 0.006 0.000 0.213 125 D C 0.519 176.840 176.300 0.036 0.000 1.031 125 D CA 0.139 54.163 54.000 0.039 0.000 0.861 125 D CB 0.005 40.848 40.800 0.072 0.000 0.926 125 D HN 0.425 nan 8.370 nan 0.000 0.520 126 S N -1.982 113.741 115.700 0.039 0.000 2.615 126 S HA 0.319 4.793 4.470 0.006 0.000 0.269 126 S C 0.555 175.172 174.600 0.029 0.000 1.161 126 S CA -0.460 57.758 58.200 0.030 0.000 0.817 126 S CB 1.326 64.546 63.200 0.032 0.000 1.131 126 S HN -0.204 nan 8.310 nan 0.000 0.467 127 V N 1.355 121.281 119.914 0.021 0.000 2.407 127 V HA -0.110 4.014 4.120 0.006 0.000 0.248 127 V C 2.423 178.531 176.094 0.024 0.000 1.055 127 V CA 2.500 64.811 62.300 0.018 0.000 1.049 127 V CB -1.083 30.747 31.823 0.011 0.000 0.662 127 V HN 0.903 nan 8.190 nan 0.000 0.455 128 E N 0.432 120.646 120.200 0.024 0.000 2.107 128 E HA -0.112 4.242 4.350 0.006 0.000 0.191 128 E C 2.408 179.026 176.600 0.031 0.000 0.982 128 E CA 1.326 57.740 56.400 0.023 0.000 0.809 128 E CB -0.364 29.346 29.700 0.017 0.000 0.756 128 E HN 0.754 nan 8.360 nan 0.000 0.459 129 S N 0.272 115.997 115.700 0.042 0.000 2.406 129 S HA 0.007 4.480 4.470 0.006 0.000 0.228 129 S C 2.197 176.848 174.600 0.085 0.000 1.020 129 S CA 0.699 58.933 58.200 0.057 0.000 0.965 129 S CB -0.204 63.039 63.200 0.072 0.000 0.798 129 S HN 0.248 nan 8.310 nan 0.000 0.488 130 A N 3.160 126.032 122.820 0.086 0.000 1.902 130 A HA -0.110 4.214 4.320 0.006 0.000 0.217 130 A C 2.167 179.804 177.584 0.088 0.000 1.181 130 A CA 1.653 53.757 52.037 0.111 0.000 0.623 130 A CB -0.856 18.186 19.000 0.069 0.000 0.818 130 A HN 0.539 nan 8.150 nan 0.000 0.443 131 N N -0.559 118.173 118.700 0.053 0.000 2.188 131 N HA -0.140 4.604 4.740 0.006 0.000 0.184 131 N C 1.851 177.383 175.510 0.036 0.000 1.018 131 N CA 1.370 54.443 53.050 0.038 0.000 0.858 131 N CB -0.442 38.059 38.487 0.024 0.000 0.989 131 N HN 0.622 nan 8.380 nan 0.000 0.426 132 R N 1.275 121.795 120.500 0.034 0.000 2.066 132 R HA -0.033 4.310 4.340 0.006 0.000 0.232 132 R C 1.670 177.986 176.300 0.027 0.000 1.131 132 R CA 1.225 57.339 56.100 0.023 0.000 0.955 132 R CB 0.074 30.382 30.300 0.014 0.000 0.851 132 R HN 0.267 nan 8.270 nan 0.000 0.432 133 E N 0.269 120.487 120.200 0.029 0.000 2.072 133 E HA -0.173 4.181 4.350 0.006 0.000 0.191 133 E C 2.051 178.570 176.600 -0.135 0.000 0.985 133 E CA 1.412 57.788 56.400 -0.039 0.000 0.801 133 E CB -0.073 29.594 29.700 -0.055 0.000 0.750 133 E HN 0.379 nan 8.360 nan 0.000 0.452 134 I N 1.116 121.678 120.570 -0.013 0.000 2.163 134 I HA -0.284 3.890 4.170 0.006 0.000 0.243 134 I C 2.475 178.687 176.117 0.158 0.000 1.085 134 I CA 1.089 62.455 61.300 0.110 0.000 1.347 134 I CB -0.295 37.766 38.000 0.101 0.000 1.044 134 I HN 0.098 nan 8.210 nan 0.000 0.408 135 A N 0.171 123.043 122.820 0.087 0.000 2.067 135 A HA -0.114 4.210 4.320 0.006 0.000 0.219 135 A C 2.319 179.936 177.584 0.055 0.000 1.158 135 A CA 1.104 53.185 52.037 0.073 0.000 0.661 135 A CB -0.522 18.500 19.000 0.037 0.000 0.801 135 A HN 0.424 nan 8.150 nan 0.000 0.452 136 L N -2.456 118.794 121.223 0.045 0.000 2.068 136 L HA -0.086 4.258 4.340 0.006 0.000 0.204 136 L C 2.263 179.073 176.870 -0.100 0.000 1.076 136 L CA 1.093 55.911 54.840 -0.037 0.000 0.753 136 L CB -0.174 41.870 42.059 -0.024 0.000 0.910 136 L HN 0.639 nan 8.230 nan 0.000 0.439 137 W N -1.198 119.963 121.300 -0.231 0.000 2.737 137 W HA 0.080 4.743 4.660 0.005 0.000 0.262 137 W C 0.125 176.437 176.519 -0.344 0.000 1.282 137 W CA -0.254 56.910 57.345 -0.302 0.000 1.386 137 W CB 0.081 29.282 29.460 -0.432 0.000 1.099 137 W HN -0.135 nan 8.180 nan 0.000 0.621 138 F N 0.683 120.711 119.950 0.130 0.000 2.540 138 F HA 0.363 4.894 4.527 0.006 0.000 0.317 138 F C 0.500 176.323 175.800 0.038 0.000 1.104 138 F CA -1.624 56.432 58.000 0.092 0.000 0.913 138 F CB 1.216 40.277 39.000 0.102 0.000 1.170 138 F HN -0.538 nan 8.300 nan 0.000 0.450 139 K N 3.494 124.016 120.400 0.202 0.000 2.237 139 K HA 0.196 4.519 4.320 0.006 0.000 0.270 139 K C -1.903 174.781 176.600 0.140 0.000 1.015 139 K CA -1.368 54.990 56.287 0.119 0.000 0.949 139 K CB 0.774 33.317 32.500 0.071 0.000 0.976 139 K HN 0.237 nan 8.250 nan 0.000 0.472 140 P HA -0.166 nan 4.420 nan 0.000 0.219 140 P C 0.134 177.464 177.300 0.050 0.000 1.146 140 P CA 1.279 64.414 63.100 0.057 0.000 0.808 140 P CB 0.259 31.980 31.700 0.035 0.000 0.779 141 E N -0.291 119.941 120.200 0.054 0.000 2.338 141 E HA -0.143 4.210 4.350 0.006 0.000 0.197 141 E C 1.355 177.991 176.600 0.059 0.000 1.007 141 E CA 0.818 57.245 56.400 0.045 0.000 0.849 141 E CB -0.619 29.104 29.700 0.039 0.000 0.774 141 E HN 0.465 nan 8.360 nan 0.000 0.506 142 E N 0.124 120.387 120.200 0.105 0.000 2.489 142 E HA 0.098 4.452 4.350 0.006 0.000 0.193 142 E C -0.204 176.438 176.600 0.071 0.000 1.057 142 E CA 0.011 56.502 56.400 0.151 0.000 0.866 142 E CB 0.263 30.162 29.700 0.331 0.000 0.916 142 E HN 0.205 nan 8.360 nan 0.000 0.500 143 L N 1.511 122.736 121.223 0.004 0.000 2.329 143 L HA 0.363 4.707 4.340 0.006 0.000 0.279 143 L C -0.114 176.721 176.870 -0.058 0.000 1.014 143 L CA -0.823 53.964 54.840 -0.088 0.000 0.814 143 L CB 1.719 43.712 42.059 -0.108 0.000 1.257 143 L HN -0.051 nan 8.230 nan 0.000 0.424 144 L N 2.043 123.221 121.223 -0.077 0.000 2.456 144 L HA 0.106 4.450 4.340 0.006 0.000 0.272 144 L C 1.042 177.888 176.870 -0.040 0.000 1.189 144 L CA 0.211 55.022 54.840 -0.048 0.000 0.846 144 L CB 0.909 42.937 42.059 -0.051 0.000 1.111 144 L HN 0.767 nan 8.230 nan 0.000 0.475 145 T N 0.183 114.723 114.554 -0.023 0.000 3.004 145 T HA -0.000 4.354 4.350 0.006 0.000 0.243 145 T C 0.122 174.813 174.700 -0.015 0.000 1.020 145 T CA 0.318 62.408 62.100 -0.018 0.000 1.145 145 T CB 0.102 68.964 68.868 -0.010 0.000 0.876 145 T HN 0.650 nan 8.240 nan 0.000 0.449 146 E N 1.825 122.019 120.200 -0.011 0.000 2.046 146 E HA 0.537 4.890 4.350 0.006 0.000 0.279 146 E C -1.164 175.434 176.600 -0.003 0.000 0.989 146 E CA -0.496 55.901 56.400 -0.006 0.000 0.798 146 E CB 1.078 30.778 29.700 -0.001 0.000 1.086 146 E HN -0.038 nan 8.360 nan 0.000 0.399 147 V N 4.379 124.293 119.914 -0.000 0.000 2.435 147 V HA 0.337 4.461 4.120 0.006 0.000 0.290 147 V C -0.369 175.740 176.094 0.025 0.000 1.030 147 V CA -0.833 61.475 62.300 0.012 0.000 0.881 147 V CB 1.597 33.429 31.823 0.015 0.000 0.983 147 V HN 0.589 nan 8.190 nan 0.000 0.445 148 K N 6.412 126.836 120.400 0.039 0.000 2.483 148 K HA 0.524 4.848 4.320 0.006 0.000 0.256 148 K C -2.517 174.131 176.600 0.079 0.000 0.961 148 K CA -1.287 55.031 56.287 0.051 0.000 0.873 148 K CB 2.369 34.892 32.500 0.038 0.000 1.107 148 K HN 0.504 nan 8.250 nan 0.000 0.432 149 P HA 0.185 nan 4.420 nan 0.000 0.283 149 P C -0.467 176.903 177.300 0.117 0.000 1.278 149 P CA -0.710 62.484 63.100 0.157 0.000 0.834 149 P CB 0.771 32.649 31.700 0.297 0.000 1.150 150 N N 1.963 120.713 118.700 0.083 0.000 2.411 150 N HA -0.029 4.714 4.740 0.006 0.000 0.261 150 N C -1.239 174.303 175.510 0.054 0.000 1.248 150 N CA -0.916 52.160 53.050 0.044 0.000 0.885 150 N CB 0.484 38.975 38.487 0.006 0.000 1.062 150 N HN 0.227 nan 8.380 nan 0.000 0.471 151 P HA -0.070 nan 4.420 nan 0.000 0.228 151 P C 0.088 177.408 177.300 0.033 0.000 1.151 151 P CA 0.898 64.032 63.100 0.058 0.000 0.770 151 P CB 0.355 32.080 31.700 0.042 0.000 0.786 152 N N -0.538 118.161 118.700 -0.001 0.000 2.336 152 N HA 0.112 4.856 4.740 0.006 0.000 0.189 152 N C 1.583 177.046 175.510 -0.079 0.000 1.113 152 N CA 0.219 53.252 53.050 -0.029 0.000 0.858 152 N CB 0.175 38.643 38.487 -0.032 0.000 0.970 152 N HN 0.291 nan 8.380 nan 0.000 0.471 153 L N -0.713 120.439 121.223 -0.118 0.000 2.253 153 L HA 0.116 4.459 4.340 0.006 0.000 0.205 153 L C -0.199 176.393 176.870 -0.463 0.000 1.078 153 L CA 0.673 55.315 54.840 -0.330 0.000 0.805 153 L CB 0.106 41.889 42.059 -0.459 0.000 0.963 153 L HN 0.003 nan 8.230 nan 0.000 0.459 154 Y N -0.119 120.181 120.300 0.000 0.000 2.393 154 Y HA 0.323 4.877 4.550 0.006 0.000 0.341 154 Y C 0.313 176.216 175.900 0.006 0.000 0.988 154 Y CA -1.271 56.833 58.100 0.007 0.000 1.078 154 Y CB 1.307 39.779 38.460 0.019 0.000 1.203 154 Y HN -0.063 nan 8.280 nan 0.000 0.453 155 E N 0.000 120.302 120.200 0.170 0.000 2.725 155 E HA 0.000 4.354 4.350 0.006 0.000 0.291 155 E CA 0.000 56.458 56.400 0.097 0.000 0.976 155 E CB 0.000 29.741 29.700 0.068 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440