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 1ndp_1_A 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 0.000 176.041 176.094 -0.089 0.000 1.182 6 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 6 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 7 N N 3.352 121.983 118.700 -0.116 0.000 2.896 7 N HA -0.146 4.599 4.740 0.008 0.000 0.198 7 N C 1.028 176.439 175.510 -0.166 0.000 1.061 7 N CA 1.801 54.638 53.050 -0.354 0.000 1.096 7 N CB -0.863 37.210 38.487 -0.690 0.000 0.963 7 N HN 0.640 nan 8.380 nan 0.000 0.570 8 K N 1.308 121.652 120.400 -0.095 0.000 2.354 8 K HA 0.136 4.461 4.320 0.008 0.000 0.194 8 K C 0.369 176.949 176.600 -0.033 0.000 1.045 8 K CA -0.050 56.204 56.287 -0.056 0.000 1.026 8 K CB 0.414 32.882 32.500 -0.053 0.000 0.866 8 K HN 0.462 nan 8.250 nan 0.000 0.530 9 E N 1.614 121.797 120.200 -0.028 0.000 2.534 9 E HA -0.105 4.250 4.350 0.008 0.000 0.264 9 E C -0.722 175.849 176.600 -0.049 0.000 0.981 9 E CA 0.646 57.028 56.400 -0.030 0.000 0.948 9 E CB 0.489 30.174 29.700 -0.026 0.000 0.934 9 E HN -0.010 nan 8.360 nan 0.000 0.459 10 R N 2.060 122.530 120.500 -0.050 0.000 2.807 10 R HA 0.483 4.828 4.340 0.008 0.000 0.276 10 R C -0.988 175.280 176.300 -0.054 0.000 0.979 10 R CA -0.732 55.332 56.100 -0.059 0.000 0.928 10 R CB 2.434 32.707 30.300 -0.045 0.000 1.191 10 R HN 0.453 nan 8.270 nan 0.000 0.471 11 T N 0.900 115.414 114.554 -0.067 0.000 2.906 11 T HA 0.483 4.837 4.350 0.008 0.000 0.295 11 T C -1.763 172.949 174.700 0.020 0.000 1.061 11 T CA -0.527 61.547 62.100 -0.044 0.000 1.000 11 T CB 0.826 69.607 68.868 -0.144 0.000 1.103 11 T HN 0.337 nan 8.240 nan 0.000 0.486 12 F N 4.716 124.636 119.950 -0.049 0.000 2.404 12 F HA 0.692 5.226 4.527 0.012 0.000 0.354 12 F C -1.302 174.476 175.800 -0.037 0.000 1.122 12 F CA -1.061 56.926 58.000 -0.022 0.000 1.080 12 F CB 0.375 39.401 39.000 0.044 0.000 1.131 12 F HN 0.334 nan 8.300 nan 0.000 0.471 13 L N 6.234 126.872 121.223 -0.976 0.000 2.346 13 L HA 0.804 5.149 4.340 0.008 0.000 0.276 13 L C -0.625 175.633 176.870 -1.019 0.000 1.006 13 L CA -1.097 53.288 54.840 -0.758 0.000 0.817 13 L CB 1.799 43.590 42.059 -0.447 0.000 1.272 13 L HN 0.741 nan 8.230 nan 0.000 0.421 14 A N 3.080 125.541 122.820 -0.598 0.000 2.335 14 A HA 0.654 4.979 4.320 0.008 0.000 0.304 14 A C -0.687 176.803 177.584 -0.157 0.000 1.118 14 A CA -0.483 51.276 52.037 -0.463 0.000 0.757 14 A CB 1.499 20.203 19.000 -0.495 0.000 1.188 14 A HN 0.382 nan 8.150 nan 0.000 0.460 15 V N 4.622 124.477 119.914 -0.098 0.000 2.387 15 V HA 0.082 4.207 4.120 0.008 0.000 0.260 15 V C 0.666 176.763 176.094 0.005 0.000 1.054 15 V CA -0.138 62.155 62.300 -0.011 0.000 0.967 15 V CB 0.052 31.880 31.823 0.007 0.000 1.036 15 V HN 0.882 nan 8.190 nan 0.000 0.481 16 K N 6.032 126.464 120.400 0.053 0.000 2.234 16 K HA 0.127 4.452 4.320 0.008 0.000 0.251 16 K C -1.449 175.164 176.600 0.022 0.000 1.011 16 K CA -1.190 55.135 56.287 0.064 0.000 0.889 16 K CB 0.199 32.815 32.500 0.192 0.000 1.011 16 K HN 0.263 nan 8.250 nan 0.000 0.505 17 P HA -0.239 nan 4.420 nan 0.000 0.216 17 P C 0.655 178.004 177.300 0.082 0.000 1.150 17 P CA 1.531 64.536 63.100 -0.157 0.000 0.843 17 P CB 0.042 31.409 31.700 -0.556 0.000 0.787 18 D N -0.969 119.622 120.400 0.317 0.000 2.123 18 D HA -0.085 4.559 4.640 0.008 0.000 0.200 18 D C 2.240 178.619 176.300 0.131 0.000 0.976 18 D CA 1.648 55.826 54.000 0.297 0.000 0.831 18 D CB -1.542 39.449 40.800 0.317 0.000 0.974 18 D HN 0.147 nan 8.370 nan 0.000 0.469 19 G N 1.012 109.876 108.800 0.108 0.000 2.418 19 G HA2 -0.188 3.777 3.960 0.008 0.000 0.217 19 G HA3 -0.188 3.777 3.960 0.008 0.000 0.217 19 G C 1.926 176.828 174.900 0.004 0.000 1.158 19 G CA 1.313 46.435 45.100 0.037 0.000 0.771 19 G HN 0.296 nan 8.290 nan 0.000 0.545 20 V N 1.480 121.405 119.914 0.019 0.000 2.307 20 V HA -0.096 4.029 4.120 0.008 0.000 0.245 20 V C 3.291 179.387 176.094 0.004 0.000 1.045 20 V CA 1.998 64.300 62.300 0.004 0.000 1.024 20 V CB -0.834 30.990 31.823 0.002 0.000 0.651 20 V HN 0.458 nan 8.190 nan 0.000 0.449 21 A N -0.278 122.556 122.820 0.023 0.000 2.015 21 A HA -0.135 4.189 4.320 0.008 0.000 0.219 21 A C 2.268 179.857 177.584 0.008 0.000 1.163 21 A CA 1.173 53.224 52.037 0.024 0.000 0.646 21 A CB -0.414 18.617 19.000 0.052 0.000 0.806 21 A HN 0.514 nan 8.150 nan 0.000 0.448 22 R N -1.081 119.417 120.500 -0.003 0.000 2.310 22 R HA 0.180 4.525 4.340 0.008 0.000 0.202 22 R C 0.966 177.227 176.300 -0.066 0.000 0.933 22 R CA 0.450 56.531 56.100 -0.031 0.000 1.054 22 R CB -0.118 30.160 30.300 -0.036 0.000 0.985 22 R HN 0.619 nan 8.270 nan 0.000 0.489 23 G N 1.528 110.293 108.800 -0.058 0.000 2.272 23 G HA2 -0.237 3.728 3.960 0.008 0.000 0.280 23 G HA3 -0.237 3.728 3.960 0.008 0.000 0.280 23 G C 0.269 175.097 174.900 -0.120 0.000 1.067 23 G CA -0.147 44.913 45.100 -0.067 0.000 0.902 23 G HN 0.315 nan 8.290 nan 0.000 0.500 24 L N -0.463 120.668 121.223 -0.153 0.000 2.769 24 L HA 0.172 4.516 4.340 0.008 0.000 0.240 24 L C 2.323 179.127 176.870 -0.110 0.000 1.163 24 L CA -0.315 54.385 54.840 -0.234 0.000 0.962 24 L CB 0.311 42.153 42.059 -0.363 0.000 1.258 24 L HN 0.232 nan 8.230 nan 0.000 0.513 25 V N 0.546 120.430 119.914 -0.050 0.000 2.244 25 V HA -0.148 3.977 4.120 0.008 0.000 0.244 25 V C 2.625 178.733 176.094 0.025 0.000 1.042 25 V CA 2.258 64.559 62.300 0.002 0.000 1.006 25 V CB -0.921 30.909 31.823 0.012 0.000 0.641 25 V HN 0.571 nan 8.190 nan 0.000 0.446 26 G N -0.085 108.723 108.800 0.013 0.000 2.459 26 G HA2 -0.363 3.601 3.960 0.008 0.000 0.217 26 G HA3 -0.363 3.601 3.960 0.008 0.000 0.217 26 G C 1.473 176.396 174.900 0.038 0.000 1.183 26 G CA 1.288 46.407 45.100 0.032 0.000 0.776 26 G HN 0.557 nan 8.290 nan 0.000 0.552 27 E N 0.755 120.958 120.200 0.004 0.000 2.049 27 E HA -0.167 4.188 4.350 0.008 0.000 0.198 27 E C 2.400 179.028 176.600 0.048 0.000 1.007 27 E CA 1.384 57.793 56.400 0.013 0.000 0.809 27 E CB -0.475 29.193 29.700 -0.054 0.000 0.749 27 E HN 0.531 nan 8.360 nan 0.000 0.450 28 I N 0.009 120.610 120.570 0.052 0.000 2.202 28 I HA -0.218 3.956 4.170 0.008 0.000 0.242 28 I C 2.392 178.616 176.117 0.179 0.000 1.091 28 I CA 0.980 62.348 61.300 0.113 0.000 1.368 28 I CB -0.276 37.803 38.000 0.132 0.000 1.058 28 I HN 0.168 nan 8.210 nan 0.000 0.410 29 I N 0.979 121.669 120.570 0.200 0.000 2.163 29 I HA -0.326 3.849 4.170 0.008 0.000 0.243 29 I C 2.861 179.107 176.117 0.215 0.000 1.085 29 I CA 1.469 62.948 61.300 0.299 0.000 1.347 29 I CB -0.590 37.565 38.000 0.259 0.000 1.044 29 I HN 0.190 nan 8.210 nan 0.000 0.408 30 A N 0.787 123.677 122.820 0.117 0.000 1.927 30 A HA -0.277 4.048 4.320 0.008 0.000 0.220 30 A C 2.406 179.985 177.584 -0.009 0.000 1.185 30 A CA 1.918 53.991 52.037 0.060 0.000 0.639 30 A CB -0.716 18.307 19.000 0.039 0.000 0.820 30 A HN 0.341 nan 8.150 nan 0.000 0.451 31 R N -2.058 118.394 120.500 -0.081 0.000 2.083 31 R HA -0.185 4.160 4.340 0.008 0.000 0.237 31 R C 2.056 178.152 176.300 -0.341 0.000 1.137 31 R CA 2.047 58.000 56.100 -0.245 0.000 0.951 31 R CB -0.478 29.596 30.300 -0.376 0.000 0.851 31 R HN 0.686 nan 8.270 nan 0.000 0.434 32 Y N 0.555 120.750 120.300 -0.176 0.000 2.263 32 Y HA -0.111 4.449 4.550 0.016 0.000 0.292 32 Y C 2.241 178.030 175.900 -0.186 0.000 1.130 32 Y CA 1.014 58.910 58.100 -0.341 0.000 1.179 32 Y CB -0.210 37.622 38.460 -1.047 0.000 0.998 32 Y HN 0.120 nan 8.280 nan 0.000 0.532 33 E N 0.251 120.508 120.200 0.095 0.000 2.051 33 E HA -0.224 4.130 4.350 0.008 0.000 0.192 33 E C 2.023 178.635 176.600 0.020 0.000 0.991 33 E CA 1.309 57.799 56.400 0.150 0.000 0.799 33 E CB -0.115 29.684 29.700 0.165 0.000 0.748 33 E HN 0.423 nan 8.360 nan 0.000 0.449 34 K N 0.666 121.039 120.400 -0.046 0.000 2.147 34 K HA -0.172 4.152 4.320 0.008 0.000 0.205 34 K C 2.087 178.588 176.600 -0.164 0.000 1.049 34 K CA 1.022 57.253 56.287 -0.092 0.000 0.936 34 K CB -0.014 32.427 32.500 -0.098 0.000 0.722 34 K HN -0.154 nan 8.250 nan 0.000 0.446 35 K N -0.323 119.932 120.400 -0.242 0.000 2.211 35 K HA -0.098 4.227 4.320 0.008 0.000 0.203 35 K C 0.928 177.215 176.600 -0.523 0.000 1.050 35 K CA 1.502 57.543 56.287 -0.410 0.000 0.945 35 K CB 0.122 32.293 32.500 -0.548 0.000 0.732 35 K HN 0.297 nan 8.250 nan 0.000 0.451 36 G N -1.567 107.026 108.800 -0.345 0.000 2.163 36 G HA2 -0.187 3.778 3.960 0.008 0.000 0.213 36 G HA3 -0.187 3.778 3.960 0.008 0.000 0.213 36 G C -0.232 174.618 174.900 -0.084 0.000 0.991 36 G CA -0.152 44.801 45.100 -0.245 0.000 0.653 36 G HN 0.112 nan 8.290 nan 0.000 0.518 37 F N 0.729 120.748 119.950 0.114 0.000 2.418 37 F HA 0.578 5.110 4.527 0.009 0.000 0.341 37 F C 0.958 176.981 175.800 0.372 0.000 1.120 37 F CA -1.145 56.990 58.000 0.226 0.000 1.232 37 F CB 1.372 40.459 39.000 0.146 0.000 1.175 37 F HN -0.033 nan 8.300 nan 0.000 0.569 38 V N 4.390 124.637 119.914 0.555 0.000 2.472 38 V HA 0.243 4.368 4.120 0.008 0.000 0.290 38 V C -0.348 175.811 176.094 0.108 0.000 1.037 38 V CA -0.978 61.512 62.300 0.318 0.000 0.908 38 V CB 1.761 33.694 31.823 0.183 0.000 0.985 38 V HN 0.469 nan 8.190 nan 0.000 0.454 39 L N 6.083 127.245 121.223 -0.102 0.000 2.433 39 L HA 0.241 4.585 4.340 0.008 0.000 0.284 39 L C 0.892 177.572 176.870 -0.315 0.000 1.120 39 L CA 0.561 55.080 54.840 -0.534 0.000 0.879 39 L CB 1.058 42.848 42.059 -0.450 0.000 1.232 39 L HN 0.648 nan 8.230 nan 0.000 0.454 40 V N 1.792 121.493 119.914 -0.355 0.000 3.590 40 V HA 0.602 4.727 4.120 0.008 0.000 0.265 40 V C 0.730 176.636 176.094 -0.313 0.000 1.239 40 V CA 0.622 62.774 62.300 -0.247 0.000 1.117 40 V CB -0.217 31.497 31.823 -0.183 0.000 0.818 40 V HN 0.721 nan 8.190 nan 0.000 0.451 41 G N 0.561 109.090 108.800 -0.452 0.000 2.753 41 G HA2 0.641 4.606 3.960 0.008 0.000 0.295 41 G HA3 0.641 4.606 3.960 0.008 0.000 0.295 41 G C -2.087 172.608 174.900 -0.340 0.000 1.437 41 G CA -0.482 44.275 45.100 -0.572 0.000 1.094 41 G HN 0.458 nan 8.290 nan 0.000 0.540 42 L N 1.763 123.015 121.223 0.048 0.000 2.588 42 L HA 0.848 5.192 4.340 0.008 0.000 0.263 42 L C -0.953 176.080 176.870 0.271 0.000 0.935 42 L CA -0.644 54.303 54.840 0.179 0.000 0.891 42 L CB 1.870 43.932 42.059 0.005 0.000 1.318 42 L HN 0.825 nan 8.230 nan 0.000 0.409 43 K N 3.236 123.799 120.400 0.270 0.000 2.587 43 K HA 0.452 4.777 4.320 0.008 0.000 0.276 43 K C -1.825 174.824 176.600 0.082 0.000 0.956 43 K CA -0.912 55.456 56.287 0.134 0.000 0.857 43 K CB 1.778 34.322 32.500 0.074 0.000 1.431 43 K HN 0.604 nan 8.250 nan 0.000 0.420 44 Q N 3.034 122.863 119.800 0.049 0.000 2.290 44 Q HA 0.589 4.934 4.340 0.008 0.000 0.259 44 Q C -1.118 174.895 176.000 0.021 0.000 0.941 44 Q CA -0.814 55.011 55.803 0.036 0.000 0.912 44 Q CB 0.967 29.720 28.738 0.025 0.000 1.244 44 Q HN 0.657 nan 8.270 nan 0.000 0.441 45 L N 0.162 121.402 121.223 0.030 0.000 2.540 45 L HA 0.708 5.053 4.340 0.008 0.000 0.256 45 L C -1.485 175.393 176.870 0.014 0.000 1.001 45 L CA -1.252 53.593 54.840 0.009 0.000 0.843 45 L CB 1.655 43.708 42.059 -0.008 0.000 1.436 45 L HN 0.262 nan 8.230 nan 0.000 0.410 46 V N 1.901 121.802 119.914 -0.021 0.000 2.350 46 V HA 0.441 4.566 4.120 0.008 0.000 0.276 46 V C -1.935 174.122 176.094 -0.063 0.000 1.028 46 V CA -1.268 61.011 62.300 -0.035 0.000 0.860 46 V CB 0.845 32.643 31.823 -0.042 0.000 0.990 46 V HN 0.693 nan 8.190 nan 0.000 0.453 47 P HA 0.221 nan 4.420 nan 0.000 0.272 47 P C -0.040 177.173 177.300 -0.146 0.000 1.230 47 P CA -0.105 62.900 63.100 -0.158 0.000 0.788 47 P CB 0.433 32.056 31.700 -0.129 0.000 0.949 48 T N 1.315 115.752 114.554 -0.195 0.000 2.882 48 T HA 0.099 4.454 4.350 0.008 0.000 0.287 48 T C 1.290 175.908 174.700 -0.137 0.000 0.992 48 T CA -0.487 61.519 62.100 -0.157 0.000 1.076 48 T CB 0.588 69.341 68.868 -0.191 0.000 0.961 48 T HN 0.373 nan 8.240 nan 0.000 0.490 49 K N 1.957 122.306 120.400 -0.085 0.000 2.103 49 K HA -0.152 4.173 4.320 0.008 0.000 0.207 49 K C 1.148 177.720 176.600 -0.046 0.000 1.048 49 K CA 1.531 57.789 56.287 -0.050 0.000 0.930 49 K CB 0.075 32.560 32.500 -0.024 0.000 0.716 49 K HN 0.541 nan 8.250 nan 0.000 0.444 50 D N 0.867 121.223 120.400 -0.073 0.000 2.097 50 D HA -0.160 4.484 4.640 0.008 0.000 0.197 50 D C 1.912 178.141 176.300 -0.117 0.000 0.984 50 D CA 0.703 54.661 54.000 -0.070 0.000 0.826 50 D CB -0.161 40.592 40.800 -0.079 0.000 0.973 50 D HN 0.136 nan 8.370 nan 0.000 0.460 51 L N 1.518 122.605 121.223 -0.226 0.000 1.970 51 L HA -0.116 4.228 4.340 0.008 0.000 0.212 51 L C 2.219 178.916 176.870 -0.288 0.000 1.071 51 L CA 2.188 56.788 54.840 -0.399 0.000 0.751 51 L CB -1.196 40.469 42.059 -0.657 0.000 0.889 51 L HN -0.022 nan 8.230 nan 0.000 0.432 52 A N -0.715 121.975 122.820 -0.216 0.000 1.903 52 A HA -0.295 4.029 4.320 0.008 0.000 0.219 52 A C 2.208 179.871 177.584 0.132 0.000 1.191 52 A CA 2.267 54.292 52.037 -0.020 0.000 0.638 52 A CB -0.817 18.179 19.000 -0.007 0.000 0.823 52 A HN 0.689 nan 8.150 nan 0.000 0.451 53 E N -0.198 120.067 120.200 0.108 0.000 2.152 53 E HA -0.109 4.245 4.350 0.008 0.000 0.192 53 E C 2.400 179.159 176.600 0.265 0.000 0.983 53 E CA 1.174 57.734 56.400 0.265 0.000 0.818 53 E CB -0.111 29.736 29.700 0.245 0.000 0.758 53 E HN 0.838 nan 8.360 nan 0.000 0.467 54 S N 0.250 116.017 115.700 0.111 0.000 2.371 54 S HA -0.204 4.271 4.470 0.008 0.000 0.224 54 S C 1.930 176.578 174.600 0.080 0.000 1.029 54 S CA 1.294 59.532 58.200 0.065 0.000 0.978 54 S CB -0.545 62.644 63.200 -0.018 0.000 0.833 54 S HN 0.356 nan 8.310 nan 0.000 0.466 55 H N 0.709 119.762 119.070 -0.028 0.000 2.319 55 H HA -0.113 4.448 4.556 0.007 0.000 0.297 55 H C 0.800 176.108 175.328 -0.034 0.000 1.097 55 H CA 1.983 58.001 56.048 -0.050 0.000 1.285 55 H CB -0.311 29.428 29.762 -0.037 0.000 1.368 55 H HN 0.461 nan 8.280 nan 0.000 0.495 56 Y N -0.063 120.384 120.300 0.244 0.000 2.625 56 Y HA 0.402 4.956 4.550 0.007 0.000 0.285 56 Y C 1.952 178.086 175.900 0.389 0.000 1.168 56 Y CA 0.061 58.368 58.100 0.345 0.000 1.250 56 Y CB -0.491 38.249 38.460 0.465 0.000 1.130 56 Y HN 0.407 nan 8.280 nan 0.000 0.526 57 A N 0.669 123.677 122.820 0.314 0.000 1.927 57 A HA -0.317 4.007 4.320 0.008 0.000 0.220 57 A C 2.188 179.772 177.584 -0.000 0.000 1.185 57 A CA 2.311 54.434 52.037 0.142 0.000 0.639 57 A CB -0.493 18.534 19.000 0.046 0.000 0.820 57 A HN 0.664 nan 8.150 nan 0.000 0.451 58 E N -1.197 118.955 120.200 -0.080 0.000 2.265 58 E HA -0.226 4.129 4.350 0.008 0.000 0.196 58 E C 0.977 177.415 176.600 -0.270 0.000 0.996 58 E CA 1.342 57.611 56.400 -0.218 0.000 0.832 58 E CB -0.515 29.006 29.700 -0.297 0.000 0.756 58 E HN 0.808 nan 8.360 nan 0.000 0.491 59 H N 1.195 120.359 119.070 0.157 0.000 2.529 59 H HA 0.130 4.691 4.556 0.008 0.000 0.277 59 H C 1.511 176.739 175.328 -0.167 0.000 1.004 59 H CA 0.828 56.932 56.048 0.094 0.000 1.167 59 H CB 0.258 30.193 29.762 0.288 0.000 1.445 59 H HN 0.377 nan 8.280 nan 0.000 0.554 60 K N 1.179 121.272 120.400 -0.513 0.000 2.211 60 K HA -0.147 4.177 4.320 0.008 0.000 0.204 60 K C 0.666 176.880 176.600 -0.644 0.000 1.047 60 K CA 1.497 56.969 56.287 -1.357 0.000 0.935 60 K CB 0.114 31.977 32.500 -1.061 0.000 0.728 60 K HN 0.050 nan 8.250 nan 0.000 0.452 61 E N 0.590 120.591 120.200 -0.332 0.000 2.489 61 E HA 0.090 4.445 4.350 0.008 0.000 0.193 61 E C -0.194 176.306 176.600 -0.166 0.000 1.057 61 E CA 0.095 56.373 56.400 -0.204 0.000 0.866 61 E CB 0.265 29.888 29.700 -0.128 0.000 0.916 61 E HN 0.195 nan 8.360 nan 0.000 0.500 62 R N 0.978 121.340 120.500 -0.229 0.000 2.486 62 R HA 0.211 4.555 4.340 0.008 0.000 0.286 62 R C -1.674 174.414 176.300 -0.353 0.000 0.999 62 R CA -1.999 53.905 56.100 -0.327 0.000 0.993 62 R CB 0.009 29.917 30.300 -0.652 0.000 1.084 62 R HN -0.069 nan 8.270 nan 0.000 0.487 63 P HA -0.165 nan 4.420 nan 0.000 0.216 63 P C 0.998 178.277 177.300 -0.035 0.000 1.150 63 P CA 1.637 64.700 63.100 -0.060 0.000 0.843 63 P CB -0.091 31.647 31.700 0.063 0.000 0.787 64 F N -3.356 116.630 119.950 0.061 0.000 2.797 64 F HA 0.228 4.761 4.527 0.009 0.000 0.302 64 F C 1.997 177.811 175.800 0.023 0.000 1.130 64 F CA -0.816 57.193 58.000 0.014 0.000 1.387 64 F CB -1.618 37.355 39.000 -0.044 0.000 1.107 64 F HN -0.260 nan 8.300 nan 0.000 0.577 65 F N 2.705 122.395 119.950 -0.433 0.000 2.045 65 F HA -0.151 4.381 4.527 0.008 0.000 0.297 65 F C 2.418 178.205 175.800 -0.023 0.000 1.114 65 F CA 1.967 59.839 58.000 -0.213 0.000 1.207 65 F CB -0.923 37.962 39.000 -0.192 0.000 0.964 65 F HN 0.108 nan 8.300 nan 0.000 0.486 66 G N -0.820 107.959 108.800 -0.035 0.000 2.476 66 G HA2 -0.242 3.723 3.960 0.008 0.000 0.218 66 G HA3 -0.242 3.723 3.960 0.008 0.000 0.218 66 G C 1.909 176.772 174.900 -0.062 0.000 1.164 66 G CA 0.848 45.916 45.100 -0.054 0.000 0.768 66 G HN 0.709 nan 8.290 nan 0.000 0.560 67 G N 0.524 109.323 108.800 -0.001 0.000 2.402 67 G HA2 -0.103 3.861 3.960 0.008 0.000 0.216 67 G HA3 -0.103 3.861 3.960 0.008 0.000 0.216 67 G C 1.714 176.645 174.900 0.053 0.000 1.162 67 G CA 0.952 46.077 45.100 0.041 0.000 0.777 67 G HN 0.341 nan 8.290 nan 0.000 0.539 68 L N 0.823 122.036 121.223 -0.017 0.000 1.971 68 L HA -0.086 4.259 4.340 0.008 0.000 0.215 68 L C 3.064 179.916 176.870 -0.031 0.000 1.072 68 L CA 1.517 56.304 54.840 -0.089 0.000 0.758 68 L CB -0.821 41.060 42.059 -0.296 0.000 0.889 68 L HN 0.118 nan 8.230 nan 0.000 0.433 69 V N -1.527 118.288 119.914 -0.165 0.000 2.358 69 V HA -0.245 3.880 4.120 0.008 0.000 0.246 69 V C 2.734 178.825 176.094 -0.006 0.000 1.047 69 V CA 1.696 63.943 62.300 -0.088 0.000 1.035 69 V CB -0.551 31.095 31.823 -0.296 0.000 0.658 69 V HN 0.615 nan 8.190 nan 0.000 0.452 70 S N -0.502 115.199 115.700 0.001 0.000 2.356 70 S HA -0.226 4.249 4.470 0.008 0.000 0.223 70 S C 1.956 176.620 174.600 0.107 0.000 1.032 70 S CA 1.934 60.162 58.200 0.048 0.000 1.005 70 S CB -0.444 62.788 63.200 0.053 0.000 0.867 70 S HN 0.518 nan 8.310 nan 0.000 0.449 71 F N 1.842 121.795 119.950 0.005 0.000 2.051 71 F HA -0.026 4.504 4.527 0.006 0.000 0.296 71 F C 2.017 177.852 175.800 0.057 0.000 1.122 71 F CA 1.492 59.508 58.000 0.027 0.000 1.201 71 F CB -1.130 37.884 39.000 0.023 0.000 0.978 71 F HN 0.279 nan 8.300 nan 0.000 0.472 72 I N 0.502 121.021 120.570 -0.085 0.000 2.185 72 I HA -0.360 3.815 4.170 0.008 0.000 0.246 72 I C 2.463 178.500 176.117 -0.133 0.000 1.088 72 I CA 2.436 63.676 61.300 -0.099 0.000 1.347 72 I CB -0.688 37.434 38.000 0.203 0.000 1.041 72 I HN 0.451 nan 8.210 nan 0.000 0.415 73 T N -2.713 111.792 114.554 -0.083 0.000 3.085 73 T HA -0.043 4.312 4.350 0.008 0.000 0.263 73 T C 1.890 176.535 174.700 -0.091 0.000 1.127 73 T CA 0.802 62.857 62.100 -0.075 0.000 1.103 73 T CB -0.809 68.031 68.868 -0.046 0.000 0.921 73 T HN 0.501 nan 8.240 nan 0.000 0.510 74 S N 0.394 116.012 115.700 -0.136 0.000 2.481 74 S HA 0.417 4.891 4.470 0.008 0.000 0.231 74 S C 1.066 175.601 174.600 -0.109 0.000 0.996 74 S CA 0.200 58.340 58.200 -0.099 0.000 0.942 74 S CB -0.388 62.789 63.200 -0.039 0.000 0.768 74 S HN 0.932 nan 8.310 nan 0.000 0.520 75 G N 0.150 108.856 108.800 -0.157 0.000 2.548 75 G HA2 0.551 4.515 3.960 0.008 0.000 0.301 75 G HA3 0.551 4.515 3.960 0.008 0.000 0.301 75 G C -3.581 171.267 174.900 -0.088 0.000 1.349 75 G CA -1.346 43.696 45.100 -0.097 0.000 0.792 75 G HN 0.042 nan 8.290 nan 0.000 0.481 76 P HA 0.378 nan 4.420 nan 0.000 0.266 76 P C -0.476 176.809 177.300 -0.025 0.000 1.195 76 P CA -0.120 62.965 63.100 -0.026 0.000 0.768 76 P CB 1.233 32.926 31.700 -0.012 0.000 0.838 77 V N 3.462 123.382 119.914 0.010 0.000 2.914 77 V HA 0.483 4.608 4.120 0.008 0.000 0.314 77 V C -0.077 176.038 176.094 0.034 0.000 1.084 77 V CA -0.786 61.529 62.300 0.026 0.000 0.963 77 V CB 2.451 34.325 31.823 0.086 0.000 1.025 77 V HN 0.405 nan 8.190 nan 0.000 0.432 78 V N 1.336 121.257 119.914 0.011 0.000 2.376 78 V HA 0.963 5.088 4.120 0.008 0.000 0.287 78 V C -0.025 176.062 176.094 -0.012 0.000 1.015 78 V CA -0.533 61.781 62.300 0.025 0.000 0.834 78 V CB 1.054 32.895 31.823 0.030 0.000 1.001 78 V HN 1.087 nan 8.190 nan 0.000 0.428 79 A N 7.847 130.700 122.820 0.056 0.000 2.306 79 A HA 1.010 5.334 4.320 0.008 0.000 0.314 79 A C -0.159 177.600 177.584 0.291 0.000 1.164 79 A CA -0.547 51.547 52.037 0.096 0.000 0.822 79 A CB 1.148 20.311 19.000 0.272 0.000 1.130 79 A HN 1.718 nan 8.150 nan 0.000 0.496 80 M N 1.523 121.170 119.600 0.077 0.000 2.534 80 M HA 0.702 5.186 4.480 0.008 0.000 0.280 80 M C -1.705 174.458 176.300 -0.229 0.000 1.217 80 M CA -0.846 54.422 55.300 -0.054 0.000 0.893 80 M CB 1.710 34.230 32.600 -0.132 0.000 1.730 80 M HN 0.890 nan 8.290 nan 0.000 0.483 81 V N 1.874 121.545 119.914 -0.404 0.000 2.588 81 V HA 0.779 4.904 4.120 0.008 0.000 0.304 81 V C -2.173 173.669 176.094 -0.420 0.000 1.042 81 V CA -0.261 61.859 62.300 -0.300 0.000 0.877 81 V CB 2.105 33.780 31.823 -0.247 0.000 0.996 81 V HN 0.830 nan 8.190 nan 0.000 0.425 82 F N 3.852 123.667 119.950 -0.225 0.000 2.522 82 F HA 0.674 5.206 4.527 0.009 0.000 0.324 82 F C 0.205 175.895 175.800 -0.182 0.000 1.077 82 F CA -0.383 57.510 58.000 -0.178 0.000 0.944 82 F CB 2.102 40.981 39.000 -0.202 0.000 1.175 82 F HN 0.634 nan 8.300 nan 0.000 0.468 83 E N 1.188 121.452 120.200 0.106 0.000 2.212 83 E HA 0.742 5.097 4.350 0.008 0.000 0.268 83 E C -0.623 176.080 176.600 0.171 0.000 0.902 83 E CA -0.678 55.752 56.400 0.051 0.000 0.779 83 E CB 2.021 31.746 29.700 0.041 0.000 1.172 83 E HN 0.862 nan 8.360 nan 0.000 0.409 84 G N 2.644 111.509 108.800 0.108 0.000 2.325 84 G HA2 0.040 4.004 3.960 0.008 0.000 0.297 84 G HA3 0.040 4.004 3.960 0.008 0.000 0.297 84 G C -1.503 173.544 174.900 0.245 0.000 1.448 84 G CA -1.033 44.289 45.100 0.371 0.000 0.838 84 G HN 0.509 nan 8.290 nan 0.000 0.579 85 K N 0.131 120.783 120.400 0.420 0.000 2.447 85 K HA 0.413 4.738 4.320 0.008 0.000 0.281 85 K C 1.397 178.166 176.600 0.281 0.000 1.031 85 K CA 1.144 57.614 56.287 0.305 0.000 1.019 85 K CB 0.013 32.789 32.500 0.459 0.000 0.918 85 K HN 2.118 nan 8.250 nan 0.000 0.476 86 G N 2.940 111.822 108.800 0.137 0.000 2.233 86 G HA2 -0.306 3.658 3.960 0.008 0.000 0.270 86 G HA3 -0.306 3.658 3.960 0.008 0.000 0.270 86 G C 0.698 175.615 174.900 0.029 0.000 1.011 86 G CA 0.454 45.610 45.100 0.094 0.000 0.762 86 G HN 0.585 nan 8.290 nan 0.000 0.511 87 V N -0.475 119.346 119.914 -0.154 0.000 2.380 87 V HA -0.245 3.879 4.120 0.008 0.000 0.251 87 V C 2.819 178.729 176.094 -0.307 0.000 1.063 87 V CA 2.825 64.769 62.300 -0.594 0.000 1.055 87 V CB -0.241 31.040 31.823 -0.903 0.000 0.657 87 V HN 0.430 nan 8.190 nan 0.000 0.455 88 V N 0.212 120.031 119.914 -0.158 0.000 2.233 88 V HA -0.273 3.852 4.120 0.008 0.000 0.247 88 V C 2.739 178.805 176.094 -0.046 0.000 1.050 88 V CA 2.456 64.701 62.300 -0.092 0.000 1.010 88 V CB -1.208 30.589 31.823 -0.042 0.000 0.637 88 V HN 0.657 nan 8.190 nan 0.000 0.444 89 A N -1.094 121.720 122.820 -0.010 0.000 1.898 89 A HA -0.201 4.123 4.320 0.008 0.000 0.216 89 A C 2.546 180.158 177.584 0.047 0.000 1.181 89 A CA 2.094 54.144 52.037 0.022 0.000 0.620 89 A CB -0.751 18.268 19.000 0.032 0.000 0.819 89 A HN 0.486 nan 8.150 nan 0.000 0.442 90 S N -0.227 115.520 115.700 0.078 0.000 2.356 90 S HA -0.047 4.428 4.470 0.008 0.000 0.223 90 S C 2.150 176.857 174.600 0.178 0.000 1.032 90 S CA 1.571 59.867 58.200 0.161 0.000 1.005 90 S CB -0.454 62.949 63.200 0.338 0.000 0.867 90 S HN 0.812 nan 8.310 nan 0.000 0.449 91 A N 1.767 124.669 122.820 0.136 0.000 2.015 91 A HA 0.012 4.337 4.320 0.008 0.000 0.219 91 A C 2.263 179.925 177.584 0.130 0.000 1.163 91 A CA 0.802 52.970 52.037 0.219 0.000 0.646 91 A CB -0.436 18.534 19.000 -0.050 0.000 0.806 91 A HN 0.476 nan 8.150 nan 0.000 0.448 92 R N -1.117 119.414 120.500 0.052 0.000 2.062 92 R HA -0.069 4.276 4.340 0.008 0.000 0.231 92 R C 2.081 178.406 176.300 0.041 0.000 1.136 92 R CA 1.345 57.462 56.100 0.029 0.000 0.948 92 R CB -1.022 29.286 30.300 0.014 0.000 0.845 92 R HN 0.496 nan 8.270 nan 0.000 0.430 93 L N 1.150 122.401 121.223 0.046 0.000 2.012 93 L HA -0.140 4.205 4.340 0.008 0.000 0.210 93 L C 2.357 179.240 176.870 0.022 0.000 1.073 93 L CA 1.716 56.575 54.840 0.031 0.000 0.748 93 L CB -0.364 41.716 42.059 0.035 0.000 0.891 93 L HN 0.144 nan 8.230 nan 0.000 0.431 94 M N -1.708 117.917 119.600 0.042 0.000 2.358 94 M HA -0.190 4.294 4.480 0.008 0.000 0.264 94 M C 2.061 178.359 176.300 -0.003 0.000 1.064 94 M CA 1.494 56.785 55.300 -0.014 0.000 1.093 94 M CB -0.225 32.331 32.600 -0.073 0.000 1.401 94 M HN 0.275 nan 8.290 nan 0.000 0.440 95 I N -0.750 119.851 120.570 0.053 0.000 2.339 95 I HA 0.044 4.219 4.170 0.008 0.000 0.245 95 I C 1.375 177.507 176.117 0.026 0.000 1.096 95 I CA 0.955 62.289 61.300 0.058 0.000 1.408 95 I CB -0.059 37.982 38.000 0.067 0.000 1.092 95 I HN 0.459 nan 8.210 nan 0.000 0.423 96 G N 0.046 108.855 108.800 0.015 0.000 2.337 96 G HA2 -0.054 3.911 3.960 0.008 0.000 0.197 96 G HA3 -0.054 3.911 3.960 0.008 0.000 0.197 96 G C -0.629 174.277 174.900 0.009 0.000 1.238 96 G CA -0.365 44.737 45.100 0.003 0.000 1.119 96 G HN 0.388 nan 8.290 nan 0.000 0.514 97 V N -2.703 117.214 119.914 0.005 0.000 3.193 97 V HA 0.830 4.955 4.120 0.008 0.000 0.320 97 V C 1.713 177.810 176.094 0.005 0.000 1.112 97 V CA 0.916 63.220 62.300 0.007 0.000 1.026 97 V CB 0.762 32.586 31.823 0.002 0.000 1.128 97 V HN 1.403 nan 8.190 nan 0.000 0.452 98 T N 0.657 115.211 114.554 0.001 0.000 2.624 98 T HA -0.229 4.125 4.350 0.008 0.000 0.268 98 T C 0.982 175.664 174.700 -0.030 0.000 1.041 98 T CA 2.388 64.478 62.100 -0.015 0.000 1.159 98 T CB -0.640 68.203 68.868 -0.041 0.000 0.863 98 T HN 0.854 nan 8.240 nan 0.000 0.434 99 N N 2.193 120.874 118.700 -0.032 0.000 2.402 99 N HA 0.081 4.826 4.740 0.008 0.000 0.252 99 N C -2.171 173.326 175.510 -0.020 0.000 1.118 99 N CA -1.812 51.217 53.050 -0.034 0.000 0.945 99 N CB 1.346 39.812 38.487 -0.036 0.000 1.147 99 N HN -0.018 nan 8.380 nan 0.000 0.495 100 P HA -0.198 nan 4.420 nan 0.000 0.216 100 P C 1.042 178.332 177.300 -0.016 0.000 1.150 100 P CA 1.157 64.254 63.100 -0.006 0.000 0.843 100 P CB 0.240 31.944 31.700 0.007 0.000 0.787 101 L N -1.700 119.511 121.223 -0.019 0.000 2.201 101 L HA -0.096 4.248 4.340 0.008 0.000 0.212 101 L C 2.255 179.111 176.870 -0.023 0.000 1.105 101 L CA 1.413 56.241 54.840 -0.021 0.000 0.775 101 L CB -0.903 41.144 42.059 -0.021 0.000 0.913 101 L HN -0.032 nan 8.230 nan 0.000 0.440 102 A N -1.361 121.446 122.820 -0.021 0.000 2.195 102 A HA 0.121 4.446 4.320 0.008 0.000 0.210 102 A C 1.188 178.760 177.584 -0.021 0.000 1.165 102 A CA -0.026 51.999 52.037 -0.020 0.000 0.806 102 A CB 0.006 18.996 19.000 -0.017 0.000 0.847 102 A HN 0.239 nan 8.150 nan 0.000 0.482 103 S N 1.143 116.829 115.700 -0.023 0.000 2.528 103 S HA 0.507 4.982 4.470 0.008 0.000 0.277 103 S C 0.516 175.092 174.600 -0.039 0.000 1.297 103 S CA -0.123 58.061 58.200 -0.026 0.000 1.052 103 S CB 0.982 64.168 63.200 -0.023 0.000 0.917 103 S HN 0.646 nan 8.310 nan 0.000 0.492 104 A N 5.607 128.403 122.820 -0.040 0.000 2.498 104 A HA 0.417 4.741 4.320 0.008 0.000 0.239 104 A C -2.232 175.309 177.584 -0.073 0.000 1.068 104 A CA -1.236 50.771 52.037 -0.050 0.000 0.766 104 A CB -0.501 18.474 19.000 -0.042 0.000 1.003 104 A HN 0.500 nan 8.150 nan 0.000 0.497 105 P HA 0.227 nan 4.420 nan 0.000 0.265 105 P C 1.007 178.241 177.300 -0.110 0.000 1.193 105 P CA 1.515 64.550 63.100 -0.108 0.000 0.765 105 P CB 0.744 32.388 31.700 -0.093 0.000 0.823 106 G N 1.515 110.227 108.800 -0.146 0.000 2.284 106 G HA2 -0.223 3.741 3.960 0.008 0.000 0.216 106 G HA3 -0.223 3.741 3.960 0.008 0.000 0.216 106 G C 0.369 175.186 174.900 -0.139 0.000 1.009 106 G CA 0.269 45.289 45.100 -0.134 0.000 0.625 106 G HN 0.867 nan 8.290 nan 0.000 0.501 107 S N 0.289 115.915 115.700 -0.123 0.000 2.645 107 S HA 0.710 5.185 4.470 0.008 0.000 0.266 107 S C 1.601 176.132 174.600 -0.114 0.000 1.258 107 S CA -0.090 58.052 58.200 -0.097 0.000 0.990 107 S CB 1.474 64.638 63.200 -0.059 0.000 0.967 107 S HN 0.382 nan 8.310 nan 0.000 0.556 108 I N 0.819 121.363 120.570 -0.043 0.000 2.133 108 I HA -0.129 4.046 4.170 0.008 0.000 0.238 108 I C 3.009 179.163 176.117 0.061 0.000 1.074 108 I CA 1.207 62.540 61.300 0.056 0.000 1.342 108 I CB -0.370 37.712 38.000 0.137 0.000 1.053 108 I HN 0.674 nan 8.210 nan 0.000 0.404 109 R N 0.713 121.240 120.500 0.045 0.000 2.081 109 R HA -0.114 4.230 4.340 0.008 0.000 0.235 109 R C 2.421 178.710 176.300 -0.018 0.000 1.131 109 R CA 1.464 57.589 56.100 0.041 0.000 0.960 109 R CB -0.783 29.535 30.300 0.030 0.000 0.856 109 R HN 0.477 nan 8.270 nan 0.000 0.436 110 G N 1.140 109.902 108.800 -0.064 0.000 2.442 110 G HA2 -0.265 3.700 3.960 0.008 0.000 0.219 110 G HA3 -0.265 3.700 3.960 0.008 0.000 0.219 110 G C 0.809 175.614 174.900 -0.159 0.000 1.141 110 G CA 1.146 46.189 45.100 -0.094 0.000 0.763 110 G HN 0.245 nan 8.290 nan 0.000 0.554 111 D N -0.423 119.802 120.400 -0.291 0.000 2.213 111 D HA 0.068 4.712 4.640 0.008 0.000 0.205 111 D C 1.431 177.388 176.300 -0.572 0.000 0.961 111 D CA 0.573 54.239 54.000 -0.557 0.000 0.853 111 D CB -0.027 40.163 40.800 -1.016 0.000 0.967 111 D HN 0.392 nan 8.370 nan 0.000 0.496 112 F N -0.250 119.695 119.950 -0.009 0.000 2.767 112 F HA 0.377 4.893 4.527 -0.018 0.000 0.323 112 F C 1.250 177.050 175.800 -0.001 0.000 1.091 112 F CA -0.482 57.516 58.000 -0.003 0.000 1.192 112 F CB 0.582 39.584 39.000 0.004 0.000 1.056 112 F HN -0.227 nan 8.300 nan 0.000 0.571 113 G N -0.340 108.545 108.800 0.142 0.000 2.473 113 G HA2 0.537 4.502 3.960 0.008 0.000 0.321 113 G HA3 0.537 4.502 3.960 0.008 0.000 0.321 113 G C -0.100 174.822 174.900 0.036 0.000 1.200 113 G CA -0.288 44.864 45.100 0.087 0.000 0.963 113 G HN -0.127 nan 8.290 nan 0.000 0.483 114 V N 0.042 119.968 119.914 0.020 0.000 3.371 114 V HA 0.198 4.323 4.120 0.008 0.000 0.246 114 V C -0.035 176.048 176.094 -0.017 0.000 1.303 114 V CA 0.683 62.983 62.300 -0.000 0.000 1.156 114 V CB 0.958 32.783 31.823 0.003 0.000 0.929 114 V HN 0.653 nan 8.190 nan 0.000 0.459 115 D N -0.857 119.528 120.400 -0.025 0.000 2.362 115 D HA 0.410 5.054 4.640 0.008 0.000 0.247 115 D C 0.992 177.256 176.300 -0.060 0.000 1.050 115 D CA -0.175 53.796 54.000 -0.048 0.000 0.839 115 D CB 2.425 43.188 40.800 -0.062 0.000 1.283 115 D HN -0.113 nan 8.370 nan 0.000 0.477 116 V N 2.949 122.817 119.914 -0.077 0.000 2.278 116 V HA -0.145 3.980 4.120 0.008 0.000 0.251 116 V C 2.271 178.293 176.094 -0.120 0.000 1.062 116 V CA 2.230 64.468 62.300 -0.102 0.000 1.038 116 V CB -1.008 30.729 31.823 -0.144 0.000 0.646 116 V HN 0.748 nan 8.190 nan 0.000 0.447 117 G N -0.133 108.583 108.800 -0.141 0.000 2.598 117 G HA2 -0.094 3.870 3.960 0.008 0.000 0.215 117 G HA3 -0.094 3.870 3.960 0.008 0.000 0.215 117 G C 1.094 175.879 174.900 -0.192 0.000 1.131 117 G CA 0.013 45.014 45.100 -0.165 0.000 0.785 117 G HN 0.425 nan 8.290 nan 0.000 0.539 118 R N 1.019 121.432 120.500 -0.146 0.000 2.989 118 R HA 0.115 4.460 4.340 0.008 0.000 0.340 118 R C -0.110 176.193 176.300 0.005 0.000 1.205 118 R CA -0.375 55.660 56.100 -0.107 0.000 1.235 118 R CB -0.030 30.190 30.300 -0.133 0.000 1.394 118 R HN 0.393 nan 8.270 nan 0.000 0.598 119 N N 0.822 119.546 118.700 0.040 0.000 2.455 119 N HA 0.038 4.782 4.740 0.008 0.000 0.258 119 N C 0.790 176.366 175.510 0.109 0.000 1.158 119 N CA -0.387 52.701 53.050 0.064 0.000 0.893 119 N CB -0.161 38.345 38.487 0.032 0.000 1.173 119 N HN 0.265 nan 8.380 nan 0.000 0.503 120 I N -1.753 118.896 120.570 0.131 0.000 4.043 120 I HA -0.383 3.792 4.170 0.008 0.000 0.120 120 I C 0.412 176.607 176.117 0.130 0.000 0.493 120 I CA 1.846 63.227 61.300 0.134 0.000 1.177 120 I CB -0.907 37.166 38.000 0.121 0.000 1.039 120 I HN 0.496 nan 8.210 nan 0.000 0.202 121 I N -1.616 119.032 120.570 0.130 0.000 2.865 121 I HA 0.516 4.691 4.170 0.008 0.000 0.302 121 I C -0.487 175.716 176.117 0.145 0.000 1.140 121 I CA -0.778 60.589 61.300 0.111 0.000 1.021 121 I CB 1.924 39.979 38.000 0.092 0.000 1.233 121 I HN 0.179 nan 8.210 nan 0.000 0.427 122 H N 4.287 123.382 119.070 0.041 0.000 2.489 122 H HA 0.796 5.357 4.556 0.008 0.000 0.343 122 H C -0.883 174.427 175.328 -0.030 0.000 1.086 122 H CA -0.404 55.693 56.048 0.082 0.000 1.198 122 H CB 1.856 31.720 29.762 0.170 0.000 1.490 122 H HN 0.699 nan 8.280 nan 0.000 0.504 123 G N 2.627 110.902 108.800 -0.876 0.000 2.617 123 G HA2 0.372 4.336 3.960 0.008 0.000 0.306 123 G HA3 0.372 4.336 3.960 0.008 0.000 0.306 123 G C -1.022 173.510 174.900 -0.613 0.000 1.360 123 G CA -0.873 43.875 45.100 -0.587 0.000 0.983 123 G HN 0.691 nan 8.290 nan 0.000 0.496 124 S N 0.782 116.347 115.700 -0.225 0.000 2.552 124 S HA 0.088 4.562 4.470 0.008 0.000 0.289 124 S C 0.980 175.578 174.600 -0.004 0.000 1.304 124 S CA 0.247 58.473 58.200 0.045 0.000 1.063 124 S CB 1.176 64.457 63.200 0.135 0.000 0.848 124 S HN 0.815 nan 8.310 nan 0.000 0.499 125 D N 0.220 120.650 120.400 0.050 0.000 2.339 125 D HA 0.076 4.721 4.640 0.008 0.000 0.217 125 D C 0.469 176.792 176.300 0.039 0.000 1.050 125 D CA 0.018 54.043 54.000 0.041 0.000 0.856 125 D CB 0.005 40.850 40.800 0.074 0.000 0.922 125 D HN 0.432 nan 8.370 nan 0.000 0.518 126 S N -2.170 113.555 115.700 0.041 0.000 2.595 126 S HA 0.292 4.767 4.470 0.008 0.000 0.270 126 S C 0.514 175.133 174.600 0.032 0.000 1.145 126 S CA -0.414 57.806 58.200 0.033 0.000 0.825 126 S CB 1.161 64.383 63.200 0.036 0.000 1.107 126 S HN -0.207 nan 8.310 nan 0.000 0.461 127 V N 1.727 121.654 119.914 0.022 0.000 2.261 127 V HA -0.150 3.975 4.120 0.008 0.000 0.246 127 V C 2.639 178.750 176.094 0.028 0.000 1.047 127 V CA 2.543 64.855 62.300 0.020 0.000 1.015 127 V CB -1.228 30.602 31.823 0.012 0.000 0.642 127 V HN 0.960 nan 8.190 nan 0.000 0.446 128 E N 0.135 120.351 120.200 0.026 0.000 2.070 128 E HA -0.228 4.126 4.350 0.008 0.000 0.197 128 E C 2.383 179.005 176.600 0.036 0.000 1.004 128 E CA 1.880 58.296 56.400 0.026 0.000 0.805 128 E CB -0.284 29.429 29.700 0.022 0.000 0.744 128 E HN 0.530 nan 8.360 nan 0.000 0.451 129 S N 0.459 116.187 115.700 0.047 0.000 2.368 129 S HA -0.127 4.348 4.470 0.008 0.000 0.224 129 S C 2.111 176.769 174.600 0.097 0.000 1.029 129 S CA 0.863 59.103 58.200 0.066 0.000 0.988 129 S CB -0.192 63.059 63.200 0.085 0.000 0.838 129 S HN 0.399 nan 8.310 nan 0.000 0.462 130 A N 2.719 125.596 122.820 0.095 0.000 1.902 130 A HA -0.159 4.166 4.320 0.008 0.000 0.217 130 A C 1.929 179.575 177.584 0.103 0.000 1.181 130 A CA 1.584 53.696 52.037 0.125 0.000 0.623 130 A CB -0.688 18.358 19.000 0.078 0.000 0.818 130 A HN 0.425 nan 8.150 nan 0.000 0.443 131 N N -0.551 118.187 118.700 0.064 0.000 2.166 131 N HA -0.145 4.600 4.740 0.008 0.000 0.186 131 N C 1.851 177.388 175.510 0.046 0.000 1.019 131 N CA 1.376 54.453 53.050 0.046 0.000 0.856 131 N CB -0.448 38.056 38.487 0.029 0.000 0.993 131 N HN 0.620 nan 8.380 nan 0.000 0.426 132 R N 1.243 121.770 120.500 0.045 0.000 2.073 132 R HA -0.014 4.331 4.340 0.008 0.000 0.229 132 R C 1.531 177.857 176.300 0.043 0.000 1.120 132 R CA 1.153 57.274 56.100 0.035 0.000 0.967 132 R CB 0.080 30.396 30.300 0.027 0.000 0.862 132 R HN 0.272 nan 8.270 nan 0.000 0.436 133 E N 0.226 120.461 120.200 0.058 0.000 2.107 133 E HA -0.133 4.221 4.350 0.008 0.000 0.191 133 E C 2.045 178.594 176.600 -0.084 0.000 0.982 133 E CA 1.215 57.628 56.400 0.021 0.000 0.809 133 E CB -0.049 29.677 29.700 0.042 0.000 0.756 133 E HN 0.346 nan 8.360 nan 0.000 0.459 134 I N 1.396 121.982 120.570 0.026 0.000 2.163 134 I HA -0.311 3.864 4.170 0.008 0.000 0.243 134 I C 2.562 178.776 176.117 0.163 0.000 1.085 134 I CA 1.156 62.527 61.300 0.118 0.000 1.347 134 I CB -0.363 37.703 38.000 0.110 0.000 1.044 134 I HN 0.088 nan 8.210 nan 0.000 0.408 135 A N 0.673 123.549 122.820 0.095 0.000 1.892 135 A HA -0.225 4.100 4.320 0.008 0.000 0.218 135 A C 2.399 180.009 177.584 0.044 0.000 1.188 135 A CA 1.655 53.733 52.037 0.069 0.000 0.631 135 A CB -0.953 18.069 19.000 0.037 0.000 0.822 135 A HN 0.432 nan 8.150 nan 0.000 0.447 136 L N -2.227 119.008 121.223 0.020 0.000 1.976 136 L HA -0.214 4.131 4.340 0.008 0.000 0.209 136 L C 2.554 179.335 176.870 -0.148 0.000 1.071 136 L CA 1.938 56.735 54.840 -0.072 0.000 0.746 136 L CB -0.306 41.734 42.059 -0.031 0.000 0.890 136 L HN 0.682 nan 8.230 nan 0.000 0.432 137 W N -1.476 119.666 121.300 -0.262 0.000 2.576 137 W HA 0.040 4.707 4.660 0.011 0.000 0.270 137 W C 0.424 176.701 176.519 -0.404 0.000 1.255 137 W CA -0.258 56.871 57.345 -0.359 0.000 1.314 137 W CB -0.033 29.082 29.460 -0.574 0.000 1.101 137 W HN -0.114 nan 8.180 nan 0.000 0.595 138 F N 0.486 120.495 119.950 0.098 0.000 2.522 138 F HA 0.381 4.912 4.527 0.007 0.000 0.324 138 F C 0.372 176.187 175.800 0.025 0.000 1.077 138 F CA -1.484 56.559 58.000 0.071 0.000 0.944 138 F CB 1.254 40.306 39.000 0.085 0.000 1.175 138 F HN -0.564 nan 8.300 nan 0.000 0.468 139 K N 3.605 124.125 120.400 0.201 0.000 2.174 139 K HA 0.240 4.565 4.320 0.008 0.000 0.275 139 K C -1.852 174.828 176.600 0.133 0.000 1.015 139 K CA -1.433 54.922 56.287 0.112 0.000 0.933 139 K CB 1.006 33.543 32.500 0.062 0.000 1.025 139 K HN 0.204 nan 8.250 nan 0.000 0.463 140 P HA -0.283 nan 4.420 nan 0.000 0.216 140 P C 0.773 178.104 177.300 0.051 0.000 1.157 140 P CA 1.396 64.531 63.100 0.057 0.000 0.880 140 P CB 0.128 31.849 31.700 0.034 0.000 0.791 141 E N 0.397 120.627 120.200 0.050 0.000 2.472 141 E HA -0.187 4.168 4.350 0.008 0.000 0.200 141 E C 1.058 177.694 176.600 0.059 0.000 1.046 141 E CA 1.076 57.502 56.400 0.042 0.000 0.871 141 E CB -0.740 28.980 29.700 0.034 0.000 0.806 141 E HN 0.417 nan 8.360 nan 0.000 0.533 142 E N 0.513 120.775 120.200 0.103 0.000 2.472 142 E HA 0.208 4.562 4.350 0.008 0.000 0.196 142 E C 0.196 176.844 176.600 0.080 0.000 1.033 142 E CA -0.096 56.396 56.400 0.154 0.000 0.886 142 E CB 0.377 30.284 29.700 0.346 0.000 0.944 142 E HN 0.235 nan 8.360 nan 0.000 0.492 143 L N 1.627 122.857 121.223 0.013 0.000 2.325 143 L HA 0.393 4.737 4.340 0.008 0.000 0.278 143 L C 0.015 176.853 176.870 -0.054 0.000 1.023 143 L CA -0.856 53.936 54.840 -0.081 0.000 0.811 143 L CB 1.415 43.418 42.059 -0.094 0.000 1.249 143 L HN -0.062 nan 8.230 nan 0.000 0.431 144 L N 1.561 122.740 121.223 -0.074 0.000 2.461 144 L HA 0.150 4.494 4.340 0.008 0.000 0.272 144 L C 1.150 177.997 176.870 -0.038 0.000 1.197 144 L CA 0.061 54.873 54.840 -0.047 0.000 0.836 144 L CB 1.021 43.050 42.059 -0.050 0.000 1.105 144 L HN 0.799 nan 8.230 nan 0.000 0.477 145 T N -1.602 112.938 114.554 -0.023 0.000 3.046 145 T HA 0.089 4.444 4.350 0.008 0.000 0.242 145 T C 0.419 175.110 174.700 -0.015 0.000 1.018 145 T CA 0.067 62.156 62.100 -0.017 0.000 1.131 145 T CB 0.279 69.141 68.868 -0.010 0.000 0.904 145 T HN 0.355 nan 8.240 nan 0.000 0.459 146 E N 2.680 122.873 120.200 -0.011 0.000 2.101 146 E HA 0.464 4.818 4.350 0.008 0.000 0.260 146 E C -1.035 175.563 176.600 -0.003 0.000 0.897 146 E CA -0.306 56.090 56.400 -0.007 0.000 0.744 146 E CB 1.762 31.460 29.700 -0.002 0.000 1.140 146 E HN 0.203 nan 8.360 nan 0.000 0.419 147 V N 2.445 122.358 119.914 -0.002 0.000 2.427 147 V HA 0.403 4.527 4.120 0.008 0.000 0.286 147 V C -0.038 176.072 176.094 0.026 0.000 1.034 147 V CA -0.976 61.330 62.300 0.010 0.000 0.893 147 V CB 1.176 33.005 31.823 0.010 0.000 0.982 147 V HN 0.346 nan 8.190 nan 0.000 0.452 148 K N 5.674 126.097 120.400 0.038 0.000 2.464 148 K HA 0.549 4.874 4.320 0.008 0.000 0.252 148 K C -2.446 174.201 176.600 0.078 0.000 1.000 148 K CA -1.178 55.139 56.287 0.051 0.000 0.951 148 K CB 1.161 33.684 32.500 0.038 0.000 1.183 148 K HN 0.614 nan 8.250 nan 0.000 0.445 149 P HA 0.219 nan 4.420 nan 0.000 0.287 149 P C -0.619 176.756 177.300 0.124 0.000 1.270 149 P CA -0.703 62.492 63.100 0.158 0.000 0.844 149 P CB 0.846 32.716 31.700 0.284 0.000 1.068 150 N N 2.774 121.525 118.700 0.085 0.000 2.293 150 N HA -0.061 4.683 4.740 0.008 0.000 0.253 150 N C -1.382 174.167 175.510 0.066 0.000 1.248 150 N CA -0.662 52.417 53.050 0.048 0.000 0.845 150 N CB 0.424 38.917 38.487 0.010 0.000 1.073 150 N HN 0.271 nan 8.380 nan 0.000 0.464 151 P HA 0.045 nan 4.420 nan 0.000 0.245 151 P C 0.062 177.389 177.300 0.046 0.000 1.212 151 P CA 0.499 63.642 63.100 0.071 0.000 0.774 151 P CB 0.354 32.086 31.700 0.053 0.000 0.999 152 N N -0.438 118.267 118.700 0.009 0.000 2.373 152 N HA 0.111 4.855 4.740 0.008 0.000 0.181 152 N C 1.614 177.079 175.510 -0.075 0.000 1.082 152 N CA 0.355 53.390 53.050 -0.024 0.000 0.885 152 N CB 0.031 38.500 38.487 -0.029 0.000 0.977 152 N HN 0.259 nan 8.380 nan 0.000 0.462 153 L N -0.745 120.410 121.223 -0.114 0.000 2.168 153 L HA 0.075 4.420 4.340 0.008 0.000 0.203 153 L C -0.090 176.492 176.870 -0.480 0.000 1.078 153 L CA 0.825 55.465 54.840 -0.333 0.000 0.780 153 L CB -0.010 41.783 42.059 -0.443 0.000 0.939 153 L HN 0.013 nan 8.230 nan 0.000 0.451 154 Y N -0.860 119.445 120.300 0.008 0.000 2.485 154 Y HA 0.399 4.955 4.550 0.010 0.000 0.345 154 Y C 0.147 176.054 175.900 0.011 0.000 0.998 154 Y CA -1.124 56.984 58.100 0.015 0.000 1.059 154 Y CB 1.401 39.878 38.460 0.027 0.000 1.234 154 Y HN -0.121 nan 8.280 nan 0.000 0.461 155 E N 0.000 120.315 120.200 0.191 0.000 2.725 155 E HA 0.000 4.355 4.350 0.008 0.000 0.291 155 E CA 0.000 56.464 56.400 0.106 0.000 0.976 155 E CB 0.000 29.744 29.700 0.073 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440