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 1lwx_1_A DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRAIIHGSD 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 0.000 176.055 176.094 -0.065 0.000 1.182 6 V CA 0.000 62.267 62.300 -0.055 0.000 1.235 6 V CB 0.000 31.805 31.823 -0.031 0.000 1.184 7 N N 1.886 120.517 118.700 -0.115 0.000 3.052 7 N HA 0.236 4.976 4.740 -0.001 0.000 0.302 7 N C 0.224 175.676 175.510 -0.097 0.000 1.332 7 N CA -0.367 52.604 53.050 -0.132 0.000 1.129 7 N CB 0.517 38.824 38.487 -0.301 0.000 1.436 7 N HN 0.394 nan 8.380 nan 0.000 0.536 8 K N 0.444 120.812 120.400 -0.055 0.000 2.965 8 K HA 0.141 4.461 4.320 -0.001 0.000 0.216 8 K C 0.145 176.733 176.600 -0.019 0.000 1.164 8 K CA -0.185 56.084 56.287 -0.031 0.000 1.153 8 K CB 0.620 33.102 32.500 -0.030 0.000 1.045 8 K HN 0.486 nan 8.250 nan 0.000 0.460 9 E N 1.467 121.658 120.200 -0.014 0.000 2.366 9 E HA 0.133 4.482 4.350 -0.001 0.000 0.266 9 E C -0.513 176.067 176.600 -0.034 0.000 1.051 9 E CA -0.137 56.251 56.400 -0.020 0.000 0.884 9 E CB 0.733 30.423 29.700 -0.017 0.000 1.006 9 E HN 0.109 nan 8.360 nan 0.000 0.417 10 R N 1.634 122.110 120.500 -0.040 0.000 2.867 10 R HA 0.501 4.840 4.340 -0.001 0.000 0.268 10 R C -0.828 175.440 176.300 -0.053 0.000 1.014 10 R CA -0.858 55.210 56.100 -0.053 0.000 0.946 10 R CB 2.273 32.545 30.300 -0.046 0.000 1.208 10 R HN 0.484 nan 8.270 nan 0.000 0.477 11 T N 0.338 114.855 114.554 -0.062 0.000 2.864 11 T HA 0.533 4.882 4.350 -0.001 0.000 0.299 11 T C -1.931 172.773 174.700 0.008 0.000 1.166 11 T CA -0.567 61.513 62.100 -0.034 0.000 1.007 11 T CB 1.195 69.994 68.868 -0.115 0.000 1.219 11 T HN 0.379 nan 8.240 nan 0.000 0.506 12 F N 3.996 123.900 119.950 -0.077 0.000 2.449 12 F HA 0.775 5.302 4.527 -0.001 0.000 0.342 12 F C -1.614 174.144 175.800 -0.069 0.000 1.127 12 F CA -0.845 57.109 58.000 -0.076 0.000 0.975 12 F CB 0.697 39.693 39.000 -0.006 0.000 1.146 12 F HN 0.422 nan 8.300 nan 0.000 0.444 13 L N 5.723 126.469 121.223 -0.795 0.000 2.354 13 L HA 0.923 5.262 4.340 -0.001 0.000 0.269 13 L C -0.801 175.569 176.870 -0.834 0.000 1.005 13 L CA -1.194 53.289 54.840 -0.595 0.000 0.819 13 L CB 2.030 43.847 42.059 -0.402 0.000 1.311 13 L HN 0.754 nan 8.230 nan 0.000 0.423 14 A N 1.887 124.426 122.820 -0.469 0.000 2.408 14 A HA 0.700 5.019 4.320 -0.001 0.000 0.295 14 A C -1.052 176.443 177.584 -0.149 0.000 1.040 14 A CA -0.474 51.307 52.037 -0.427 0.000 0.707 14 A CB 1.624 20.297 19.000 -0.545 0.000 1.235 14 A HN 0.336 nan 8.150 nan 0.000 0.418 15 V N 3.471 123.317 119.914 -0.113 0.000 2.432 15 V HA 0.221 4.341 4.120 -0.001 0.000 0.271 15 V C 0.433 176.524 176.094 -0.004 0.000 1.046 15 V CA -0.111 62.175 62.300 -0.023 0.000 0.945 15 V CB 0.804 32.616 31.823 -0.019 0.000 0.992 15 V HN 0.902 nan 8.190 nan 0.000 0.471 16 K N 5.414 125.857 120.400 0.070 0.000 2.109 16 K HA 0.351 4.670 4.320 -0.001 0.000 0.243 16 K C -1.678 174.973 176.600 0.085 0.000 1.006 16 K CA -1.653 54.692 56.287 0.097 0.000 0.917 16 K CB 0.550 33.206 32.500 0.260 0.000 1.081 16 K HN 0.241 nan 8.250 nan 0.000 0.468 17 P HA -0.266 nan 4.420 nan 0.000 0.219 17 P C 0.299 177.699 177.300 0.166 0.000 1.145 17 P CA 1.483 64.559 63.100 -0.038 0.000 0.813 17 P CB 0.081 31.567 31.700 -0.357 0.000 0.771 18 D N -1.739 118.893 120.400 0.386 0.000 2.216 18 D HA -0.021 4.618 4.640 -0.001 0.000 0.208 18 D C 2.198 178.576 176.300 0.132 0.000 0.960 18 D CA 1.318 55.487 54.000 0.282 0.000 0.861 18 D CB -1.462 39.495 40.800 0.262 0.000 0.985 18 D HN 0.140 nan 8.370 nan 0.000 0.493 19 G N 0.972 109.843 108.800 0.118 0.000 2.422 19 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.218 19 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.218 19 G C 1.830 176.732 174.900 0.005 0.000 1.140 19 G CA 0.864 45.985 45.100 0.034 0.000 0.775 19 G HN 0.266 nan 8.290 nan 0.000 0.545 20 V N 1.365 121.295 119.914 0.027 0.000 2.283 20 V HA -0.026 4.093 4.120 -0.001 0.000 0.243 20 V C 3.244 179.343 176.094 0.008 0.000 1.039 20 V CA 1.875 64.179 62.300 0.007 0.000 1.016 20 V CB -0.736 31.090 31.823 0.005 0.000 0.650 20 V HN 0.415 nan 8.190 nan 0.000 0.449 21 A N -0.231 122.607 122.820 0.029 0.000 2.121 21 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 21 A C 2.196 179.789 177.584 0.016 0.000 1.154 21 A CA 1.092 53.146 52.037 0.028 0.000 0.679 21 A CB -0.456 18.575 19.000 0.051 0.000 0.795 21 A HN 0.525 nan 8.150 nan 0.000 0.458 22 R N -0.990 119.513 120.500 0.004 0.000 2.310 22 R HA 0.191 4.531 4.340 -0.001 0.000 0.202 22 R C 1.017 177.287 176.300 -0.049 0.000 0.933 22 R CA 0.435 56.524 56.100 -0.018 0.000 1.054 22 R CB -0.144 30.140 30.300 -0.027 0.000 0.985 22 R HN 0.598 nan 8.270 nan 0.000 0.489 23 G N 1.353 110.127 108.800 -0.043 0.000 2.272 23 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.280 23 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.280 23 G C 0.336 175.179 174.900 -0.094 0.000 1.067 23 G CA -0.105 44.965 45.100 -0.050 0.000 0.902 23 G HN 0.338 nan 8.290 nan 0.000 0.500 24 L N -0.539 120.612 121.223 -0.121 0.000 2.693 24 L HA 0.137 4.476 4.340 -0.001 0.000 0.235 24 L C 2.520 179.321 176.870 -0.116 0.000 1.127 24 L CA -0.068 54.654 54.840 -0.195 0.000 0.914 24 L CB 0.305 42.181 42.059 -0.304 0.000 1.193 24 L HN 0.229 nan 8.230 nan 0.000 0.502 25 V N 0.637 120.517 119.914 -0.056 0.000 2.287 25 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 25 V C 2.571 178.670 176.094 0.007 0.000 1.053 25 V CA 2.333 64.623 62.300 -0.016 0.000 1.027 25 V CB -0.985 30.835 31.823 -0.005 0.000 0.646 25 V HN 0.593 nan 8.190 nan 0.000 0.447 26 G N -0.427 108.372 108.800 -0.001 0.000 2.403 26 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.216 26 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.216 26 G C 1.485 176.399 174.900 0.024 0.000 1.154 26 G CA 0.923 46.035 45.100 0.021 0.000 0.784 26 G HN 0.561 nan 8.290 nan 0.000 0.538 27 E N 0.717 120.909 120.200 -0.013 0.000 2.077 27 E HA -0.094 4.256 4.350 -0.001 0.000 0.193 27 E C 2.334 178.948 176.600 0.024 0.000 0.989 27 E CA 0.960 57.356 56.400 -0.006 0.000 0.800 27 E CB -0.350 29.306 29.700 -0.073 0.000 0.746 27 E HN 0.511 nan 8.360 nan 0.000 0.452 28 I N 0.178 120.766 120.570 0.031 0.000 2.202 28 I HA -0.210 3.959 4.170 -0.001 0.000 0.242 28 I C 2.345 178.592 176.117 0.217 0.000 1.091 28 I CA 0.928 62.295 61.300 0.111 0.000 1.368 28 I CB -0.278 37.792 38.000 0.117 0.000 1.058 28 I HN 0.156 nan 8.210 nan 0.000 0.410 29 I N 1.066 121.763 120.570 0.212 0.000 2.163 29 I HA -0.325 3.844 4.170 -0.001 0.000 0.243 29 I C 2.813 179.079 176.117 0.248 0.000 1.085 29 I CA 1.518 63.008 61.300 0.316 0.000 1.347 29 I CB -0.567 37.577 38.000 0.240 0.000 1.044 29 I HN 0.204 nan 8.210 nan 0.000 0.408 30 A N 0.660 123.557 122.820 0.129 0.000 1.978 30 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 30 A C 2.376 179.954 177.584 -0.009 0.000 1.170 30 A CA 1.465 53.542 52.037 0.067 0.000 0.636 30 A CB -0.577 18.446 19.000 0.039 0.000 0.810 30 A HN 0.339 nan 8.150 nan 0.000 0.448 31 R N -1.972 118.482 120.500 -0.077 0.000 2.081 31 R HA -0.143 4.197 4.340 -0.001 0.000 0.235 31 R C 1.877 177.951 176.300 -0.377 0.000 1.131 31 R CA 1.846 57.793 56.100 -0.255 0.000 0.960 31 R CB -0.388 29.686 30.300 -0.377 0.000 0.856 31 R HN 0.692 nan 8.270 nan 0.000 0.436 32 Y N 0.463 120.659 120.300 -0.174 0.000 2.286 32 Y HA -0.058 4.491 4.550 -0.001 0.000 0.293 32 Y C 2.069 177.840 175.900 -0.216 0.000 1.124 32 Y CA 0.930 58.825 58.100 -0.342 0.000 1.178 32 Y CB -0.037 37.805 38.460 -1.030 0.000 1.010 32 Y HN 0.075 nan 8.280 nan 0.000 0.536 33 E N 0.276 120.530 120.200 0.090 0.000 2.150 33 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 33 E C 1.868 178.469 176.600 0.002 0.000 0.985 33 E CA 0.993 57.475 56.400 0.135 0.000 0.814 33 E CB -0.103 29.695 29.700 0.164 0.000 0.752 33 E HN 0.459 nan 8.360 nan 0.000 0.466 34 K N 0.746 121.114 120.400 -0.054 0.000 2.148 34 K HA -0.136 4.183 4.320 -0.001 0.000 0.204 34 K C 2.084 178.585 176.600 -0.164 0.000 1.050 34 K CA 0.884 57.115 56.287 -0.094 0.000 0.942 34 K CB 0.015 32.458 32.500 -0.095 0.000 0.724 34 K HN -0.142 nan 8.250 nan 0.000 0.446 35 K N -0.271 119.985 120.400 -0.239 0.000 2.155 35 K HA -0.094 4.226 4.320 -0.001 0.000 0.203 35 K C 1.105 177.387 176.600 -0.529 0.000 1.052 35 K CA 1.710 57.766 56.287 -0.384 0.000 0.948 35 K CB 0.248 32.476 32.500 -0.453 0.000 0.728 35 K HN 0.263 nan 8.250 nan 0.000 0.448 36 G N -1.886 106.639 108.800 -0.458 0.000 2.425 36 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.177 36 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.177 36 G C -0.363 174.417 174.900 -0.199 0.000 0.999 36 G CA -0.305 44.570 45.100 -0.376 0.000 0.723 36 G HN 0.080 nan 8.290 nan 0.000 0.491 37 F N 1.553 121.570 119.950 0.112 0.000 2.484 37 F HA 0.552 5.079 4.527 -0.001 0.000 0.360 37 F C 0.938 176.985 175.800 0.411 0.000 1.101 37 F CA -0.970 57.176 58.000 0.242 0.000 1.251 37 F CB 1.263 40.349 39.000 0.143 0.000 1.132 37 F HN -0.066 nan 8.300 nan 0.000 0.570 38 V N 4.949 125.204 119.914 0.569 0.000 2.439 38 V HA 0.223 4.342 4.120 -0.001 0.000 0.282 38 V C -0.211 175.958 176.094 0.125 0.000 1.039 38 V CA -0.896 61.596 62.300 0.321 0.000 0.913 38 V CB 1.562 33.502 31.823 0.195 0.000 0.983 38 V HN 0.455 nan 8.190 nan 0.000 0.460 39 L N 6.231 127.376 121.223 -0.130 0.000 2.313 39 L HA 0.304 4.643 4.340 -0.001 0.000 0.282 39 L C 0.788 177.493 176.870 -0.275 0.000 1.092 39 L CA 0.555 55.059 54.840 -0.560 0.000 0.831 39 L CB 1.412 43.178 42.059 -0.489 0.000 1.159 39 L HN 0.614 nan 8.230 nan 0.000 0.442 40 V N 1.652 121.392 119.914 -0.290 0.000 3.605 40 V HA 0.686 4.805 4.120 -0.001 0.000 0.284 40 V C 0.628 176.609 176.094 -0.189 0.000 1.386 40 V CA 0.426 62.620 62.300 -0.177 0.000 1.053 40 V CB -0.186 31.557 31.823 -0.134 0.000 0.857 40 V HN 0.780 nan 8.190 nan 0.000 0.436 41 G N 0.286 108.928 108.800 -0.264 0.000 2.732 41 G HA2 0.658 4.618 3.960 -0.001 0.000 0.296 41 G HA3 0.658 4.618 3.960 -0.001 0.000 0.296 41 G C -2.168 172.683 174.900 -0.083 0.000 1.448 41 G CA -0.536 44.458 45.100 -0.178 0.000 0.911 41 G HN 0.500 nan 8.290 nan 0.000 0.528 42 L N 0.980 122.302 121.223 0.166 0.000 2.666 42 L HA 0.796 5.136 4.340 -0.001 0.000 0.259 42 L C -0.987 175.980 176.870 0.163 0.000 0.919 42 L CA -0.544 54.383 54.840 0.145 0.000 0.927 42 L CB 1.912 43.968 42.059 -0.004 0.000 1.423 42 L HN 1.011 nan 8.230 nan 0.000 0.426 43 K N 2.883 123.364 120.400 0.135 0.000 2.615 43 K HA 0.621 4.941 4.320 -0.001 0.000 0.291 43 K C -1.932 174.682 176.600 0.024 0.000 1.017 43 K CA -0.960 55.355 56.287 0.045 0.000 0.882 43 K CB 1.717 34.204 32.500 -0.022 0.000 1.522 43 K HN 0.598 nan 8.250 nan 0.000 0.412 44 Q N 1.786 121.590 119.800 0.006 0.000 2.365 44 Q HA 0.711 5.050 4.340 -0.001 0.000 0.269 44 Q C -1.487 174.514 176.000 0.002 0.000 1.061 44 Q CA -0.957 54.850 55.803 0.007 0.000 0.816 44 Q CB 1.598 30.338 28.738 0.003 0.000 1.325 44 Q HN 0.708 nan 8.270 nan 0.000 0.446 45 L N -0.470 120.765 121.223 0.019 0.000 2.838 45 L HA 0.710 5.050 4.340 -0.001 0.000 0.266 45 L C -1.650 175.231 176.870 0.018 0.000 1.040 45 L CA -1.173 53.673 54.840 0.010 0.000 0.906 45 L CB 1.667 43.728 42.059 0.004 0.000 1.501 45 L HN 0.325 nan 8.230 nan 0.000 0.407 46 V N 1.417 121.325 119.914 -0.010 0.000 2.328 46 V HA 0.448 4.568 4.120 -0.001 0.000 0.278 46 V C -2.049 174.024 176.094 -0.034 0.000 1.021 46 V CA -1.344 60.943 62.300 -0.021 0.000 0.838 46 V CB 0.832 32.634 31.823 -0.035 0.000 0.999 46 V HN 0.670 nan 8.190 nan 0.000 0.447 47 P HA 0.089 nan 4.420 nan 0.000 0.266 47 P C 0.053 177.286 177.300 -0.112 0.000 1.195 47 P CA 0.375 63.428 63.100 -0.080 0.000 0.768 47 P CB 0.432 32.147 31.700 0.023 0.000 0.838 48 T N 1.262 115.714 114.554 -0.171 0.000 2.922 48 T HA 0.153 4.503 4.350 -0.001 0.000 0.285 48 T C 1.332 175.962 174.700 -0.116 0.000 1.005 48 T CA -0.600 61.421 62.100 -0.131 0.000 1.061 48 T CB 0.477 69.261 68.868 -0.140 0.000 1.007 48 T HN 0.315 nan 8.240 nan 0.000 0.502 49 K N 1.855 122.210 120.400 -0.075 0.000 2.089 49 K HA -0.170 4.149 4.320 -0.001 0.000 0.210 49 K C 1.386 177.958 176.600 -0.047 0.000 1.048 49 K CA 2.397 58.654 56.287 -0.049 0.000 0.926 49 K CB -0.035 32.447 32.500 -0.029 0.000 0.714 49 K HN 0.654 nan 8.250 nan 0.000 0.448 50 D N 0.194 120.554 120.400 -0.068 0.000 2.264 50 D HA -0.133 4.506 4.640 -0.001 0.000 0.208 50 D C 1.764 177.997 176.300 -0.113 0.000 0.966 50 D CA 0.714 54.674 54.000 -0.067 0.000 0.864 50 D CB 0.118 40.874 40.800 -0.073 0.000 0.933 50 D HN 0.202 nan 8.370 nan 0.000 0.499 51 L N 0.759 121.863 121.223 -0.199 0.000 2.298 51 L HA 0.202 4.542 4.340 -0.001 0.000 0.209 51 L C 2.178 178.913 176.870 -0.225 0.000 1.084 51 L CA 0.806 55.438 54.840 -0.347 0.000 0.816 51 L CB -0.423 41.251 42.059 -0.642 0.000 0.967 51 L HN -0.115 nan 8.230 nan 0.000 0.460 52 A N -0.498 122.250 122.820 -0.121 0.000 1.902 52 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 52 A C 2.164 179.826 177.584 0.131 0.000 1.181 52 A CA 1.930 53.987 52.037 0.032 0.000 0.623 52 A CB -0.538 18.474 19.000 0.020 0.000 0.818 52 A HN 0.566 nan 8.150 nan 0.000 0.443 53 E N -0.304 119.959 120.200 0.105 0.000 2.152 53 E HA -0.072 4.278 4.350 -0.001 0.000 0.192 53 E C 2.292 179.031 176.600 0.232 0.000 0.983 53 E CA 1.073 57.623 56.400 0.251 0.000 0.818 53 E CB -0.062 29.775 29.700 0.229 0.000 0.758 53 E HN 0.598 nan 8.360 nan 0.000 0.467 54 S N 0.195 115.956 115.700 0.101 0.000 2.335 54 S HA -0.178 4.292 4.470 -0.001 0.000 0.217 54 S C 1.786 176.444 174.600 0.096 0.000 1.032 54 S CA 1.248 59.486 58.200 0.063 0.000 0.985 54 S CB -0.440 62.747 63.200 -0.021 0.000 0.896 54 S HN 0.365 nan 8.310 nan 0.000 0.445 55 H N 0.807 119.873 119.070 -0.007 0.000 2.292 55 H HA -0.178 4.378 4.556 -0.001 0.000 0.292 55 H C 0.366 175.754 175.328 0.099 0.000 1.100 55 H CA 1.927 57.975 56.048 -0.000 0.000 1.238 55 H CB -0.416 29.316 29.762 -0.050 0.000 1.355 55 H HN 0.400 nan 8.280 nan 0.000 0.484 56 Y N 0.047 120.363 120.300 0.027 0.000 2.867 56 Y HA 0.461 5.010 4.550 -0.001 0.000 0.351 56 Y C 1.728 177.788 175.900 0.266 0.000 1.046 56 Y CA -0.028 58.150 58.100 0.130 0.000 1.520 56 Y CB -0.615 38.042 38.460 0.328 0.000 1.337 56 Y HN 0.410 nan 8.280 nan 0.000 0.525 57 A N 0.374 123.334 122.820 0.233 0.000 1.940 57 A HA -0.265 4.054 4.320 -0.001 0.000 0.219 57 A C 2.166 179.729 177.584 -0.035 0.000 1.176 57 A CA 1.983 54.083 52.037 0.104 0.000 0.631 57 A CB -0.400 18.625 19.000 0.042 0.000 0.814 57 A HN 0.671 nan 8.150 nan 0.000 0.446 58 E N -1.121 119.025 120.200 -0.091 0.000 2.333 58 E HA -0.215 4.134 4.350 -0.001 0.000 0.198 58 E C 0.761 177.142 176.600 -0.366 0.000 1.007 58 E CA 1.356 57.606 56.400 -0.249 0.000 0.845 58 E CB -0.415 29.092 29.700 -0.321 0.000 0.766 58 E HN 0.770 nan 8.360 nan 0.000 0.507 59 H N 0.162 119.242 119.070 0.018 0.000 2.528 59 H HA 0.200 4.755 4.556 -0.001 0.000 0.282 59 H C 1.248 176.266 175.328 -0.517 0.000 1.097 59 H CA 0.078 56.082 56.048 -0.074 0.000 1.121 59 H CB 0.476 30.346 29.762 0.180 0.000 1.590 59 H HN 0.208 nan 8.280 nan 0.000 0.553 60 K N 1.703 121.652 120.400 -0.752 0.000 2.113 60 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 60 K C 1.010 177.040 176.600 -0.950 0.000 1.047 60 K CA 1.726 57.129 56.287 -1.474 0.000 0.928 60 K CB 0.297 32.378 32.500 -0.699 0.000 0.716 60 K HN 0.367 nan 8.250 nan 0.000 0.446 61 E N -0.269 119.636 120.200 -0.491 0.000 2.415 61 E HA 0.029 4.378 4.350 -0.001 0.000 0.197 61 E C 0.100 176.552 176.600 -0.248 0.000 1.007 61 E CA -0.307 55.917 56.400 -0.294 0.000 0.890 61 E CB 0.323 29.910 29.700 -0.188 0.000 0.891 61 E HN 0.094 nan 8.360 nan 0.000 0.496 62 R N 1.956 122.269 120.500 -0.311 0.000 2.679 62 R HA 0.020 4.360 4.340 -0.001 0.000 0.268 62 R C -1.439 174.605 176.300 -0.426 0.000 1.044 62 R CA -1.319 54.553 56.100 -0.381 0.000 1.105 62 R CB -0.237 29.694 30.300 -0.616 0.000 0.989 62 R HN 0.034 nan 8.270 nan 0.000 0.447 63 P HA -0.203 nan 4.420 nan 0.000 0.214 63 P C 1.217 178.467 177.300 -0.083 0.000 1.169 63 P CA 1.757 64.794 63.100 -0.104 0.000 0.908 63 P CB -0.338 31.378 31.700 0.026 0.000 0.791 64 F N -1.994 117.999 119.950 0.072 0.000 2.494 64 F HA -0.039 4.488 4.527 -0.001 0.000 0.298 64 F C 2.101 177.959 175.800 0.096 0.000 1.106 64 F CA -0.087 57.943 58.000 0.050 0.000 1.452 64 F CB -1.970 37.022 39.000 -0.013 0.000 1.085 64 F HN -0.216 nan 8.300 nan 0.000 0.569 65 F N 2.420 122.119 119.950 -0.418 0.000 2.043 65 F HA -0.096 4.430 4.527 -0.001 0.000 0.297 65 F C 2.516 178.331 175.800 0.026 0.000 1.118 65 F CA 1.926 59.827 58.000 -0.165 0.000 1.202 65 F CB -1.023 37.856 39.000 -0.201 0.000 0.965 65 F HN 0.090 nan 8.300 nan 0.000 0.482 66 G N -0.693 108.174 108.800 0.112 0.000 2.476 66 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 66 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 66 G C 1.923 176.822 174.900 -0.002 0.000 1.164 66 G CA 0.843 45.955 45.100 0.019 0.000 0.768 66 G HN 0.696 nan 8.290 nan 0.000 0.560 67 G N 0.391 109.232 108.800 0.067 0.000 2.432 67 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.219 67 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.219 67 G C 1.707 176.678 174.900 0.118 0.000 1.135 67 G CA 1.118 46.274 45.100 0.093 0.000 0.767 67 G HN 0.429 nan 8.290 nan 0.000 0.550 68 L N 0.544 121.832 121.223 0.109 0.000 2.049 68 L HA 0.141 4.480 4.340 -0.001 0.000 0.203 68 L C 2.878 179.833 176.870 0.143 0.000 1.074 68 L CA 1.311 56.240 54.840 0.148 0.000 0.749 68 L CB -0.737 41.385 42.059 0.104 0.000 0.907 68 L HN 0.043 nan 8.230 nan 0.000 0.439 69 V N -0.473 119.396 119.914 -0.075 0.000 2.332 69 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 69 V C 2.638 178.733 176.094 0.000 0.000 1.055 69 V CA 1.966 64.212 62.300 -0.089 0.000 1.038 69 V CB -0.616 30.979 31.823 -0.380 0.000 0.651 69 V HN 0.539 nan 8.190 nan 0.000 0.450 70 S N -0.707 115.006 115.700 0.022 0.000 2.399 70 S HA -0.176 4.293 4.470 -0.001 0.000 0.231 70 S C 1.686 176.346 174.600 0.100 0.000 1.022 70 S CA 1.841 60.073 58.200 0.054 0.000 0.983 70 S CB -0.359 62.884 63.200 0.071 0.000 0.803 70 S HN 0.655 nan 8.310 nan 0.000 0.480 71 F N 1.752 121.722 119.950 0.034 0.000 2.118 71 F HA 0.213 4.740 4.527 -0.001 0.000 0.293 71 F C 1.763 177.611 175.800 0.080 0.000 1.102 71 F CA 0.655 58.687 58.000 0.054 0.000 1.247 71 F CB -0.476 38.558 39.000 0.058 0.000 1.017 71 F HN 0.089 nan 8.300 nan 0.000 0.475 72 I N 0.517 120.983 120.570 -0.172 0.000 3.102 72 I HA -0.213 3.957 4.170 -0.001 0.000 0.278 72 I C 1.104 177.129 176.117 -0.154 0.000 1.316 72 I CA 1.797 62.985 61.300 -0.186 0.000 1.425 72 I CB -0.412 37.703 38.000 0.192 0.000 1.073 72 I HN 0.492 nan 8.210 nan 0.000 0.503 73 T N -4.356 110.113 114.554 -0.143 0.000 3.043 73 T HA 0.109 4.459 4.350 -0.001 0.000 0.272 73 T C 1.427 176.063 174.700 -0.108 0.000 0.990 73 T CA 0.296 62.338 62.100 -0.096 0.000 0.897 73 T CB -0.136 68.700 68.868 -0.053 0.000 1.111 73 T HN 0.336 nan 8.240 nan 0.000 0.529 74 S N 0.365 115.968 115.700 -0.162 0.000 2.607 74 S HA 0.542 5.012 4.470 -0.001 0.000 0.224 74 S C 1.057 175.594 174.600 -0.106 0.000 0.969 74 S CA 0.107 58.248 58.200 -0.099 0.000 0.927 74 S CB -0.187 62.989 63.200 -0.040 0.000 0.772 74 S HN 0.975 nan 8.310 nan 0.000 0.533 75 G N 0.951 109.662 108.800 -0.148 0.000 2.430 75 G HA2 0.485 4.445 3.960 -0.001 0.000 0.300 75 G HA3 0.485 4.445 3.960 -0.001 0.000 0.300 75 G C -3.545 171.301 174.900 -0.091 0.000 1.330 75 G CA -1.068 43.971 45.100 -0.102 0.000 0.813 75 G HN 0.042 nan 8.290 nan 0.000 0.487 76 P HA 0.408 nan 4.420 nan 0.000 0.268 76 P C -0.597 176.684 177.300 -0.031 0.000 1.205 76 P CA -0.000 63.081 63.100 -0.031 0.000 0.771 76 P CB 1.687 33.376 31.700 -0.019 0.000 0.858 77 V N 3.833 123.745 119.914 -0.004 0.000 2.735 77 V HA 0.320 4.439 4.120 -0.001 0.000 0.310 77 V C 0.000 176.090 176.094 -0.007 0.000 1.061 77 V CA -0.880 61.415 62.300 -0.008 0.000 0.913 77 V CB 2.546 34.388 31.823 0.033 0.000 1.005 77 V HN 0.459 nan 8.190 nan 0.000 0.428 78 V N 4.311 124.202 119.914 -0.039 0.000 2.334 78 V HA 0.907 5.027 4.120 -0.001 0.000 0.281 78 V C 0.182 176.220 176.094 -0.093 0.000 1.016 78 V CA -0.212 62.068 62.300 -0.033 0.000 0.832 78 V CB 0.991 32.804 31.823 -0.017 0.000 0.999 78 V HN 1.104 nan 8.190 nan 0.000 0.439 79 A N 8.486 131.270 122.820 -0.059 0.000 2.327 79 A HA 0.947 5.267 4.320 -0.001 0.000 0.283 79 A C -0.119 177.496 177.584 0.050 0.000 1.127 79 A CA -0.373 51.600 52.037 -0.106 0.000 0.810 79 A CB 0.782 19.877 19.000 0.158 0.000 1.066 79 A HN 1.649 nan 8.150 nan 0.000 0.492 80 M N 1.398 120.877 119.600 -0.202 0.000 2.578 80 M HA 0.690 5.169 4.480 -0.001 0.000 0.276 80 M C -1.377 174.694 176.300 -0.383 0.000 1.245 80 M CA -0.931 54.255 55.300 -0.191 0.000 0.871 80 M CB 2.007 34.486 32.600 -0.202 0.000 1.722 80 M HN 0.978 nan 8.290 nan 0.000 0.473 81 V N 0.228 119.880 119.914 -0.437 0.000 2.482 81 V HA 0.685 4.804 4.120 -0.001 0.000 0.295 81 V C -1.842 174.032 176.094 -0.367 0.000 1.026 81 V CA -0.244 61.844 62.300 -0.353 0.000 0.856 81 V CB 1.401 32.998 31.823 -0.377 0.000 1.001 81 V HN 0.847 nan 8.190 nan 0.000 0.424 82 F N 3.293 123.099 119.950 -0.240 0.000 2.403 82 F HA 0.743 5.270 4.527 -0.001 0.000 0.326 82 F C 0.524 176.224 175.800 -0.167 0.000 1.081 82 F CA -0.067 57.827 58.000 -0.177 0.000 1.041 82 F CB 1.805 40.667 39.000 -0.229 0.000 1.234 82 F HN 0.791 nan 8.300 nan 0.000 0.503 83 E N 0.635 120.929 120.200 0.157 0.000 2.369 83 E HA 0.722 5.071 4.350 -0.001 0.000 0.270 83 E C -0.871 175.864 176.600 0.226 0.000 0.909 83 E CA -0.840 55.611 56.400 0.084 0.000 0.775 83 E CB 2.378 32.114 29.700 0.060 0.000 1.270 83 E HN 0.835 nan 8.360 nan 0.000 0.445 84 G N 2.244 111.152 108.800 0.179 0.000 2.345 84 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.310 84 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.310 84 G C -1.445 173.617 174.900 0.270 0.000 1.476 84 G CA -0.758 44.590 45.100 0.413 0.000 0.978 84 G HN 0.557 nan 8.290 nan 0.000 0.656 85 K N 0.140 120.749 120.400 0.348 0.000 2.484 85 K HA 0.399 4.718 4.320 -0.001 0.000 0.280 85 K C 1.508 178.251 176.600 0.238 0.000 1.013 85 K CA 1.331 57.758 56.287 0.234 0.000 1.029 85 K CB -0.008 32.663 32.500 0.285 0.000 0.902 85 K HN 2.287 nan 8.250 nan 0.000 0.481 86 G N 2.827 111.694 108.800 0.113 0.000 2.212 86 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.267 86 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.267 86 G C 0.669 175.576 174.900 0.010 0.000 1.002 86 G CA 0.507 45.654 45.100 0.080 0.000 0.729 86 G HN 0.621 nan 8.290 nan 0.000 0.517 87 V N -0.449 119.374 119.914 -0.151 0.000 2.546 87 V HA -0.227 3.893 4.120 -0.001 0.000 0.254 87 V C 2.691 178.590 176.094 -0.324 0.000 1.076 87 V CA 2.909 64.862 62.300 -0.579 0.000 1.087 87 V CB -0.198 31.160 31.823 -0.776 0.000 0.674 87 V HN 0.435 nan 8.190 nan 0.000 0.470 88 V N 0.312 120.134 119.914 -0.153 0.000 2.270 88 V HA -0.142 3.978 4.120 -0.001 0.000 0.245 88 V C 2.781 178.851 176.094 -0.041 0.000 1.043 88 V CA 2.143 64.391 62.300 -0.087 0.000 1.014 88 V CB -1.136 30.664 31.823 -0.038 0.000 0.645 88 V HN 0.645 nan 8.190 nan 0.000 0.447 89 A N -0.780 122.034 122.820 -0.010 0.000 1.968 89 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 89 A C 2.523 180.131 177.584 0.040 0.000 1.169 89 A CA 1.836 53.885 52.037 0.019 0.000 0.638 89 A CB -0.550 18.467 19.000 0.029 0.000 0.812 89 A HN 0.494 nan 8.150 nan 0.000 0.446 90 S N -0.030 115.705 115.700 0.058 0.000 2.357 90 S HA 0.019 4.489 4.470 -0.001 0.000 0.221 90 S C 2.176 176.861 174.600 0.141 0.000 1.031 90 S CA 1.431 59.707 58.200 0.127 0.000 0.982 90 S CB -0.456 62.901 63.200 0.263 0.000 0.853 90 S HN 0.789 nan 8.310 nan 0.000 0.458 91 A N 1.901 124.782 122.820 0.102 0.000 1.972 91 A HA 0.001 4.321 4.320 -0.001 0.000 0.219 91 A C 2.327 179.985 177.584 0.124 0.000 1.169 91 A CA 0.990 53.138 52.037 0.184 0.000 0.635 91 A CB -0.530 18.433 19.000 -0.063 0.000 0.810 91 A HN 0.482 nan 8.150 nan 0.000 0.446 92 R N -1.173 119.357 120.500 0.050 0.000 2.073 92 R HA -0.050 4.290 4.340 -0.001 0.000 0.229 92 R C 2.083 178.409 176.300 0.044 0.000 1.120 92 R CA 1.287 57.407 56.100 0.033 0.000 0.967 92 R CB -0.833 29.477 30.300 0.017 0.000 0.862 92 R HN 0.523 nan 8.270 nan 0.000 0.436 93 L N 1.147 122.398 121.223 0.047 0.000 2.012 93 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 93 L C 2.140 179.028 176.870 0.029 0.000 1.073 93 L CA 1.772 56.634 54.840 0.035 0.000 0.748 93 L CB -0.474 41.609 42.059 0.039 0.000 0.891 93 L HN 0.121 nan 8.230 nan 0.000 0.431 94 M N -1.471 118.155 119.600 0.043 0.000 2.296 94 M HA -0.162 4.318 4.480 -0.001 0.000 0.265 94 M C 2.155 178.467 176.300 0.020 0.000 1.064 94 M CA 1.461 56.759 55.300 -0.003 0.000 1.109 94 M CB -0.286 32.265 32.600 -0.082 0.000 1.396 94 M HN 0.277 nan 8.290 nan 0.000 0.430 95 I N -0.366 120.246 120.570 0.071 0.000 2.406 95 I HA -0.015 4.155 4.170 -0.001 0.000 0.249 95 I C 1.427 177.572 176.117 0.046 0.000 1.122 95 I CA 0.871 62.217 61.300 0.077 0.000 1.431 95 I CB -0.339 37.709 38.000 0.078 0.000 1.087 95 I HN 0.493 nan 8.210 nan 0.000 0.424 96 G N 0.477 109.295 108.800 0.029 0.000 2.384 96 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.200 96 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.200 96 G C -0.417 174.491 174.900 0.014 0.000 1.205 96 G CA -0.278 44.831 45.100 0.014 0.000 1.116 96 G HN 0.316 nan 8.290 nan 0.000 0.547 97 V N -3.318 116.600 119.914 0.007 0.000 3.284 97 V HA 0.857 4.977 4.120 -0.001 0.000 0.309 97 V C 1.659 177.753 176.094 -0.001 0.000 1.190 97 V CA 0.939 63.242 62.300 0.005 0.000 1.038 97 V CB 0.768 32.591 31.823 -0.000 0.000 1.198 97 V HN 1.340 nan 8.190 nan 0.000 0.465 98 T N 0.660 115.208 114.554 -0.009 0.000 2.746 98 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 98 T C 0.915 175.583 174.700 -0.053 0.000 1.039 98 T CA 2.009 64.088 62.100 -0.033 0.000 1.142 98 T CB -0.540 68.300 68.868 -0.047 0.000 0.866 98 T HN 0.827 nan 8.240 nan 0.000 0.444 99 N N 1.671 120.345 118.700 -0.044 0.000 2.419 99 N HA 0.108 4.848 4.740 -0.001 0.000 0.264 99 N C -2.401 173.090 175.510 -0.032 0.000 1.031 99 N CA -1.951 51.070 53.050 -0.048 0.000 0.951 99 N CB 1.944 40.406 38.487 -0.043 0.000 1.101 99 N HN -0.091 nan 8.380 nan 0.000 0.488 100 P HA -0.044 nan 4.420 nan 0.000 0.223 100 P C 1.108 178.395 177.300 -0.021 0.000 1.151 100 P CA 0.726 63.816 63.100 -0.016 0.000 0.787 100 P CB 0.327 32.024 31.700 -0.006 0.000 0.788 101 L N -1.517 119.690 121.223 -0.026 0.000 2.376 101 L HA -0.008 4.332 4.340 -0.001 0.000 0.219 101 L C 1.783 178.637 176.870 -0.026 0.000 1.133 101 L CA 0.812 55.636 54.840 -0.027 0.000 0.816 101 L CB -0.481 41.562 42.059 -0.026 0.000 0.933 101 L HN -0.033 nan 8.230 nan 0.000 0.449 102 A N -1.488 121.318 122.820 -0.025 0.000 2.465 102 A HA 0.233 4.553 4.320 -0.001 0.000 0.255 102 A C 0.698 178.270 177.584 -0.021 0.000 1.274 102 A CA -0.161 51.862 52.037 -0.022 0.000 0.920 102 A CB 0.116 19.105 19.000 -0.019 0.000 1.033 102 A HN 0.166 nan 8.150 nan 0.000 0.516 103 S N 1.159 116.846 115.700 -0.023 0.000 2.513 103 S HA 0.561 5.031 4.470 -0.001 0.000 0.276 103 S C 0.556 175.136 174.600 -0.033 0.000 1.254 103 S CA -0.225 57.962 58.200 -0.023 0.000 1.053 103 S CB 1.247 64.436 63.200 -0.018 0.000 0.958 103 S HN 0.681 nan 8.310 nan 0.000 0.491 104 A N 4.795 127.596 122.820 -0.032 0.000 2.498 104 A HA 0.406 4.726 4.320 -0.001 0.000 0.239 104 A C -2.436 175.114 177.584 -0.056 0.000 1.068 104 A CA -1.097 50.916 52.037 -0.039 0.000 0.766 104 A CB -0.613 18.367 19.000 -0.033 0.000 1.003 104 A HN 0.483 nan 8.150 nan 0.000 0.497 105 P HA 0.312 nan 4.420 nan 0.000 0.265 105 P C 0.995 178.241 177.300 -0.089 0.000 1.193 105 P CA 1.602 64.647 63.100 -0.091 0.000 0.765 105 P CB 0.773 32.423 31.700 -0.083 0.000 0.823 106 G N 1.385 110.117 108.800 -0.114 0.000 2.284 106 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.201 106 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.201 106 G C 0.232 175.081 174.900 -0.086 0.000 0.998 106 G CA 0.175 45.217 45.100 -0.098 0.000 0.651 106 G HN 0.768 nan 8.290 nan 0.000 0.489 107 S N 0.036 115.691 115.700 -0.075 0.000 2.654 107 S HA 0.756 5.226 4.470 -0.001 0.000 0.283 107 S C 1.535 176.124 174.600 -0.019 0.000 1.180 107 S CA -0.229 57.946 58.200 -0.043 0.000 1.021 107 S CB 1.930 65.115 63.200 -0.025 0.000 1.018 107 S HN 0.273 nan 8.310 nan 0.000 0.532 108 I N 0.983 121.580 120.570 0.045 0.000 2.091 108 I HA -0.231 3.939 4.170 -0.001 0.000 0.239 108 I C 2.937 179.164 176.117 0.184 0.000 1.061 108 I CA 1.581 62.985 61.300 0.173 0.000 1.317 108 I CB -0.373 37.733 38.000 0.177 0.000 1.031 108 I HN 0.692 nan 8.210 nan 0.000 0.401 109 R N 0.551 121.116 120.500 0.109 0.000 2.120 109 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 109 R C 2.381 178.692 176.300 0.019 0.000 1.123 109 R CA 1.265 57.415 56.100 0.084 0.000 0.975 109 R CB -0.653 29.679 30.300 0.053 0.000 0.866 109 R HN 0.509 nan 8.270 nan 0.000 0.446 110 G N 0.794 109.579 108.800 -0.026 0.000 2.432 110 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.219 110 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.219 110 G C 0.815 175.624 174.900 -0.152 0.000 1.135 110 G CA 0.825 45.882 45.100 -0.073 0.000 0.767 110 G HN 0.233 nan 8.290 nan 0.000 0.550 111 D N -0.608 119.627 120.400 -0.274 0.000 2.346 111 D HA 0.114 4.754 4.640 -0.001 0.000 0.206 111 D C 1.101 176.962 176.300 -0.732 0.000 1.001 111 D CA 0.366 54.015 54.000 -0.586 0.000 0.871 111 D CB 0.160 40.406 40.800 -0.924 0.000 0.943 111 D HN 0.426 nan 8.370 nan 0.000 0.518 112 F N -0.043 119.902 119.950 -0.008 0.000 2.831 112 F HA 0.332 4.859 4.527 -0.000 0.000 0.334 112 F C 1.338 177.135 175.800 -0.005 0.000 1.071 112 F CA -0.488 57.510 58.000 -0.004 0.000 1.172 112 F CB 0.640 39.642 39.000 0.004 0.000 1.054 112 F HN -0.225 nan 8.300 nan 0.000 0.572 113 G N 0.102 108.981 108.800 0.132 0.000 2.489 113 G HA2 0.536 4.496 3.960 -0.001 0.000 0.327 113 G HA3 0.536 4.496 3.960 -0.001 0.000 0.327 113 G C 0.201 175.115 174.900 0.024 0.000 1.189 113 G CA 0.008 45.153 45.100 0.075 0.000 0.962 113 G HN 0.064 nan 8.290 nan 0.000 0.486 114 V N -2.932 116.985 119.914 0.005 0.000 3.309 114 V HA 0.354 4.473 4.120 -0.001 0.000 0.268 114 V C -0.230 175.846 176.094 -0.030 0.000 1.631 114 V CA 0.300 62.593 62.300 -0.013 0.000 1.018 114 V CB 0.585 32.402 31.823 -0.010 0.000 0.841 114 V HN 0.484 nan 8.190 nan 0.000 0.418 115 D N 0.568 120.943 120.400 -0.041 0.000 2.502 115 D HA 0.555 5.195 4.640 -0.001 0.000 0.249 115 D C 1.137 177.384 176.300 -0.088 0.000 1.092 115 D CA 0.139 54.099 54.000 -0.067 0.000 0.839 115 D CB 2.518 43.271 40.800 -0.078 0.000 1.264 115 D HN 0.055 nan 8.370 nan 0.000 0.511 116 V N 2.122 121.973 119.914 -0.106 0.000 2.469 116 V HA -0.053 4.066 4.120 -0.001 0.000 0.251 116 V C 2.087 178.076 176.094 -0.175 0.000 1.064 116 V CA 1.898 64.113 62.300 -0.141 0.000 1.066 116 V CB -1.138 30.569 31.823 -0.193 0.000 0.667 116 V HN 0.621 nan 8.190 nan 0.000 0.461 117 G N 0.052 108.745 108.800 -0.179 0.000 2.471 117 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.219 117 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.219 117 G C 1.075 175.791 174.900 -0.306 0.000 1.125 117 G CA 0.186 45.155 45.100 -0.219 0.000 0.775 117 G HN 0.457 nan 8.290 nan 0.000 0.548 118 R N 0.261 120.621 120.500 -0.234 0.000 2.564 118 R HA 0.460 4.799 4.340 -0.001 0.000 0.282 118 R C 0.557 176.813 176.300 -0.074 0.000 1.573 118 R CA -0.243 55.720 56.100 -0.228 0.000 1.588 118 R CB 0.721 30.906 30.300 -0.191 0.000 1.154 118 R HN 0.141 nan 8.270 nan 0.000 0.606 119 A N 1.097 123.901 122.820 -0.026 0.000 2.238 119 A HA 0.157 4.477 4.320 -0.001 0.000 0.208 119 A C 1.343 178.979 177.584 0.088 0.000 1.177 119 A CA 0.257 52.312 52.037 0.031 0.000 0.804 119 A CB -0.487 18.530 19.000 0.029 0.000 0.823 119 A HN 0.774 nan 8.150 nan 0.000 0.482 120 I N -2.937 117.700 120.570 0.110 0.000 4.270 120 I HA -0.330 3.840 4.170 -0.001 0.000 0.084 120 I C 0.471 176.665 176.117 0.128 0.000 0.554 120 I CA 1.748 63.119 61.300 0.118 0.000 1.128 120 I CB -0.911 37.148 38.000 0.099 0.000 1.004 120 I HN 0.479 nan 8.210 nan 0.000 0.177 121 I N -0.438 120.212 120.570 0.133 0.000 2.752 121 I HA 0.421 4.590 4.170 -0.001 0.000 0.295 121 I C -0.646 175.569 176.117 0.164 0.000 1.219 121 I CA -0.675 60.699 61.300 0.123 0.000 1.030 121 I CB 1.950 40.001 38.000 0.085 0.000 1.259 121 I HN 0.208 nan 8.210 nan 0.000 0.423 122 H N 5.520 124.646 119.070 0.092 0.000 2.459 122 H HA 0.770 5.326 4.556 -0.001 0.000 0.332 122 H C -0.733 174.637 175.328 0.071 0.000 1.094 122 H CA -0.248 55.901 56.048 0.169 0.000 1.224 122 H CB 1.802 31.743 29.762 0.297 0.000 1.449 122 H HN 0.681 nan 8.280 nan 0.000 0.484 123 G N 3.061 111.490 108.800 -0.618 0.000 2.643 123 G HA2 0.356 4.315 3.960 -0.001 0.000 0.305 123 G HA3 0.356 4.315 3.960 -0.001 0.000 0.305 123 G C -0.913 173.704 174.900 -0.471 0.000 1.387 123 G CA -0.836 43.997 45.100 -0.446 0.000 0.982 123 G HN 0.718 nan 8.290 nan 0.000 0.501 124 S N 0.526 116.100 115.700 -0.210 0.000 2.558 124 S HA 0.044 4.513 4.470 -0.001 0.000 0.291 124 S C 1.057 175.663 174.600 0.011 0.000 1.306 124 S CA 0.615 58.836 58.200 0.035 0.000 1.056 124 S CB 0.980 64.272 63.200 0.153 0.000 0.836 124 S HN 0.826 nan 8.310 nan 0.000 0.504 125 D N -0.312 120.128 120.400 0.066 0.000 2.360 125 D HA 0.108 4.748 4.640 -0.001 0.000 0.210 125 D C 0.311 176.639 176.300 0.047 0.000 1.047 125 D CA -0.028 54.003 54.000 0.052 0.000 0.854 125 D CB 0.081 40.926 40.800 0.075 0.000 0.936 125 D HN 0.400 nan 8.370 nan 0.000 0.514 126 S N -1.918 113.813 115.700 0.052 0.000 2.567 126 S HA 0.284 4.754 4.470 -0.001 0.000 0.270 126 S C 0.586 175.211 174.600 0.042 0.000 1.152 126 S CA -0.570 57.654 58.200 0.041 0.000 0.835 126 S CB 1.350 64.575 63.200 0.042 0.000 1.115 126 S HN -0.182 nan 8.310 nan 0.000 0.459 127 V N 1.410 121.341 119.914 0.029 0.000 2.324 127 V HA -0.204 3.915 4.120 -0.001 0.000 0.250 127 V C 2.502 178.617 176.094 0.035 0.000 1.060 127 V CA 2.611 64.927 62.300 0.026 0.000 1.042 127 V CB -1.218 30.616 31.823 0.017 0.000 0.650 127 V HN 0.923 nan 8.190 nan 0.000 0.450 128 E N -0.092 120.128 120.200 0.035 0.000 2.085 128 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 128 E C 2.443 179.073 176.600 0.049 0.000 0.994 128 E CA 1.618 58.039 56.400 0.035 0.000 0.801 128 E CB -0.533 29.185 29.700 0.030 0.000 0.743 128 E HN 0.507 nan 8.360 nan 0.000 0.453 129 S N -0.786 114.954 115.700 0.066 0.000 2.436 129 S HA 0.053 4.523 4.470 -0.001 0.000 0.228 129 S C 1.885 176.557 174.600 0.120 0.000 1.014 129 S CA 0.727 58.983 58.200 0.094 0.000 0.950 129 S CB -0.167 63.103 63.200 0.117 0.000 0.784 129 S HN 0.320 nan 8.310 nan 0.000 0.504 130 A N 2.656 125.542 122.820 0.109 0.000 1.851 130 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 130 A C 2.015 179.655 177.584 0.094 0.000 1.195 130 A CA 1.898 54.010 52.037 0.126 0.000 0.622 130 A CB -1.105 17.944 19.000 0.081 0.000 0.831 130 A HN 0.574 nan 8.150 nan 0.000 0.444 131 N N -0.472 118.264 118.700 0.061 0.000 2.091 131 N HA -0.212 4.527 4.740 -0.001 0.000 0.193 131 N C 1.871 177.408 175.510 0.045 0.000 1.021 131 N CA 1.728 54.804 53.050 0.044 0.000 0.862 131 N CB -0.507 37.999 38.487 0.032 0.000 1.018 131 N HN 0.650 nan 8.380 nan 0.000 0.429 132 R N 1.228 121.759 120.500 0.052 0.000 2.073 132 R HA -0.063 4.277 4.340 -0.001 0.000 0.234 132 R C 1.734 178.066 176.300 0.053 0.000 1.134 132 R CA 1.444 57.573 56.100 0.048 0.000 0.952 132 R CB -0.047 30.283 30.300 0.051 0.000 0.850 132 R HN 0.290 nan 8.270 nan 0.000 0.433 133 E N 0.132 120.372 120.200 0.067 0.000 2.150 133 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 133 E C 1.985 178.506 176.600 -0.131 0.000 0.985 133 E CA 1.180 57.585 56.400 0.008 0.000 0.814 133 E CB -0.016 29.695 29.700 0.019 0.000 0.752 133 E HN 0.403 nan 8.360 nan 0.000 0.466 134 I N 1.001 121.556 120.570 -0.025 0.000 2.094 134 I HA -0.269 3.900 4.170 -0.001 0.000 0.234 134 I C 2.511 178.718 176.117 0.150 0.000 1.063 134 I CA 1.033 62.376 61.300 0.072 0.000 1.328 134 I CB -0.340 37.695 38.000 0.059 0.000 1.058 134 I HN 0.077 nan 8.210 nan 0.000 0.400 135 A N 0.274 123.148 122.820 0.089 0.000 1.997 135 A HA -0.269 4.051 4.320 -0.001 0.000 0.221 135 A C 2.231 179.845 177.584 0.051 0.000 1.172 135 A CA 1.867 53.950 52.037 0.075 0.000 0.645 135 A CB -0.908 18.115 19.000 0.038 0.000 0.813 135 A HN 0.459 nan 8.150 nan 0.000 0.454 136 L N -2.704 118.537 121.223 0.029 0.000 2.109 136 L HA -0.012 4.328 4.340 -0.001 0.000 0.207 136 L C 1.879 178.628 176.870 -0.202 0.000 1.086 136 L CA 1.611 56.403 54.840 -0.080 0.000 0.760 136 L CB -0.267 41.745 42.059 -0.078 0.000 0.910 136 L HN 0.581 nan 8.230 nan 0.000 0.437 137 W N -2.091 119.116 121.300 -0.156 0.000 3.013 137 W HA 0.254 4.913 4.660 -0.001 0.000 0.280 137 W C -0.018 176.345 176.519 -0.259 0.000 1.249 137 W CA -0.397 56.831 57.345 -0.194 0.000 1.577 137 W CB 0.145 29.495 29.460 -0.183 0.000 1.057 137 W HN -0.184 nan 8.180 nan 0.000 0.613 138 F N 1.374 121.392 119.950 0.114 0.000 2.477 138 F HA 0.362 4.889 4.527 -0.001 0.000 0.335 138 F C 0.529 176.348 175.800 0.031 0.000 1.130 138 F CA -1.595 56.457 58.000 0.086 0.000 0.948 138 F CB 1.036 40.101 39.000 0.110 0.000 1.154 138 F HN -0.515 nan 8.300 nan 0.000 0.439 139 K N 4.310 124.785 120.400 0.125 0.000 2.355 139 K HA 0.131 4.451 4.320 -0.001 0.000 0.270 139 K C -1.727 174.948 176.600 0.124 0.000 1.003 139 K CA -1.221 55.114 56.287 0.079 0.000 0.957 139 K CB 0.559 33.077 32.500 0.029 0.000 0.939 139 K HN 0.266 nan 8.250 nan 0.000 0.482 140 P HA -0.246 nan 4.420 nan 0.000 0.217 140 P C 0.869 178.211 177.300 0.070 0.000 1.148 140 P CA 1.374 64.517 63.100 0.072 0.000 0.828 140 P CB 0.219 31.944 31.700 0.042 0.000 0.783 141 E N 0.387 120.625 120.200 0.063 0.000 2.347 141 E HA -0.159 4.191 4.350 -0.001 0.000 0.196 141 E C 1.424 178.068 176.600 0.074 0.000 1.008 141 E CA 0.959 57.391 56.400 0.053 0.000 0.852 141 E CB -0.662 29.059 29.700 0.035 0.000 0.783 141 E HN 0.257 nan 8.360 nan 0.000 0.505 142 E N 0.085 120.358 120.200 0.123 0.000 2.511 142 E HA 0.075 4.425 4.350 -0.001 0.000 0.196 142 E C -0.248 176.460 176.600 0.181 0.000 1.066 142 E CA 0.035 56.541 56.400 0.176 0.000 0.871 142 E CB 0.153 30.012 29.700 0.264 0.000 0.863 142 E HN 0.333 nan 8.360 nan 0.000 0.520 143 L N 1.576 122.864 121.223 0.107 0.000 2.329 143 L HA 0.278 4.618 4.340 -0.001 0.000 0.279 143 L C -0.127 176.744 176.870 0.002 0.000 1.014 143 L CA -0.856 53.995 54.840 0.018 0.000 0.814 143 L CB 1.526 43.570 42.059 -0.024 0.000 1.257 143 L HN -0.039 nan 8.230 nan 0.000 0.424 144 L N 1.995 123.205 121.223 -0.022 0.000 2.426 144 L HA 0.115 4.455 4.340 -0.001 0.000 0.271 144 L C 1.500 178.361 176.870 -0.015 0.000 1.169 144 L CA 0.384 55.215 54.840 -0.014 0.000 0.836 144 L CB 1.488 43.533 42.059 -0.022 0.000 1.112 144 L HN 0.859 nan 8.230 nan 0.000 0.465 145 T N 0.004 114.555 114.554 -0.005 0.000 2.814 145 T HA 0.048 4.398 4.350 -0.001 0.000 0.254 145 T C 0.550 175.247 174.700 -0.005 0.000 1.037 145 T CA 0.228 62.325 62.100 -0.005 0.000 1.143 145 T CB 0.468 69.336 68.868 0.001 0.000 0.866 145 T HN 0.591 nan 8.240 nan 0.000 0.431 146 E N -1.083 119.116 120.200 -0.001 0.000 2.378 146 E HA 0.599 4.949 4.350 -0.001 0.000 0.283 146 E C -2.069 174.536 176.600 0.008 0.000 0.979 146 E CA -0.608 55.794 56.400 0.003 0.000 0.795 146 E CB 2.726 32.427 29.700 0.001 0.000 1.221 146 E HN 0.132 nan 8.360 nan 0.000 0.428 147 V N 1.910 121.833 119.914 0.015 0.000 3.221 147 V HA 0.420 4.539 4.120 -0.001 0.000 0.299 147 V C -1.843 174.271 176.094 0.034 0.000 1.594 147 V CA -0.862 61.450 62.300 0.022 0.000 1.036 147 V CB 2.325 34.160 31.823 0.020 0.000 1.107 147 V HN 0.682 nan 8.190 nan 0.000 0.476 148 K N 3.075 123.500 120.400 0.040 0.000 2.234 148 K HA 0.639 4.958 4.320 -0.001 0.000 0.277 148 K C -2.595 174.051 176.600 0.077 0.000 1.038 148 K CA -1.231 55.089 56.287 0.056 0.000 0.888 148 K CB 1.337 33.865 32.500 0.046 0.000 1.091 148 K HN 0.510 nan 8.250 nan 0.000 0.467 149 P HA 0.072 nan 4.420 nan 0.000 0.279 149 P C -0.757 176.610 177.300 0.112 0.000 1.276 149 P CA -0.764 62.422 63.100 0.143 0.000 0.801 149 P CB 0.504 32.355 31.700 0.252 0.000 1.127 150 N N 1.775 120.518 118.700 0.071 0.000 2.411 150 N HA -0.020 4.720 4.740 -0.001 0.000 0.265 150 N C -1.285 174.247 175.510 0.036 0.000 1.266 150 N CA -1.137 51.929 53.050 0.028 0.000 0.889 150 N CB 0.174 38.650 38.487 -0.018 0.000 1.069 150 N HN 0.223 nan 8.380 nan 0.000 0.476 151 P HA -0.051 nan 4.420 nan 0.000 0.239 151 P C 0.151 177.465 177.300 0.024 0.000 1.184 151 P CA 0.743 63.878 63.100 0.059 0.000 0.760 151 P CB 0.443 32.171 31.700 0.047 0.000 0.884 152 N N -0.550 118.136 118.700 -0.022 0.000 2.353 152 N HA 0.115 4.855 4.740 -0.001 0.000 0.185 152 N C 1.696 177.134 175.510 -0.119 0.000 1.098 152 N CA 0.209 53.228 53.050 -0.051 0.000 0.872 152 N CB 0.105 38.560 38.487 -0.053 0.000 0.970 152 N HN 0.258 nan 8.380 nan 0.000 0.467 153 L N -0.367 120.729 121.223 -0.210 0.000 2.095 153 L HA 0.002 4.341 4.340 -0.001 0.000 0.204 153 L C 0.191 176.732 176.870 -0.549 0.000 1.080 153 L CA 0.965 55.521 54.840 -0.474 0.000 0.759 153 L CB -0.130 41.460 42.059 -0.781 0.000 0.914 153 L HN 0.024 nan 8.230 nan 0.000 0.439 154 Y N -0.682 119.618 120.300 0.000 0.000 2.602 154 Y HA 0.364 4.914 4.550 -0.001 0.000 0.330 154 Y C 0.485 176.390 175.900 0.007 0.000 1.114 154 Y CA -1.385 56.720 58.100 0.009 0.000 1.182 154 Y CB 0.700 39.172 38.460 0.020 0.000 1.305 154 Y HN -0.111 nan 8.280 nan 0.000 0.502 155 E N 0.000 120.325 120.200 0.208 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 155 E CA 0.000 56.465 56.400 0.109 0.000 0.976 155 E CB 0.000 29.749 29.700 0.082 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440