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 3nba_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTGAVCPGSF DPVTLGHVDI FERAAAQFDE VVVAILVNPA KTGMFDLDER DATA SEQUENCE IAMVKESTTH LPNLRVQVGH GLVVDFVRSC GMTAIVKGLR TGTDFEYELQ DATA SEQUENCE MAQMNKHIAG VDTFFVATAP RYSFVSSSLA KEVAMLGGDV SELLPEPVNR DATA SEQUENCE RLRDRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 T N -0.016 114.568 114.554 0.049 0.000 2.856 2 T HA 0.718 5.069 4.350 0.001 0.000 0.292 2 T C 0.181 174.970 174.700 0.148 0.000 0.980 2 T CA -0.063 62.104 62.100 0.112 0.000 1.091 2 T CB 1.726 70.666 68.868 0.120 0.000 0.936 2 T HN 0.351 nan 8.240 nan 0.000 0.503 3 G N 0.351 109.219 108.800 0.113 0.000 2.733 3 G HA2 0.726 4.686 3.960 0.001 0.000 0.297 3 G HA3 0.726 4.686 3.960 0.001 0.000 0.297 3 G C -1.443 173.289 174.900 -0.280 0.000 1.422 3 G CA -0.658 44.425 45.100 -0.029 0.000 0.942 3 G HN 1.100 nan 8.290 nan 0.000 0.510 4 A N 0.506 123.045 122.820 -0.469 0.000 2.454 4 A HA 0.853 5.173 4.320 0.001 0.000 0.302 4 A C -0.901 176.531 177.584 -0.253 0.000 1.079 4 A CA -0.615 51.088 52.037 -0.557 0.000 0.731 4 A CB 2.022 20.313 19.000 -1.183 0.000 1.299 4 A HN 1.260 nan 8.150 nan 0.000 0.413 5 V N 0.347 120.180 119.914 -0.135 0.000 2.472 5 V HA 0.325 4.446 4.120 0.001 0.000 0.290 5 V C -0.375 175.716 176.094 -0.004 0.000 1.037 5 V CA -0.502 61.787 62.300 -0.018 0.000 0.908 5 V CB 1.214 33.093 31.823 0.094 0.000 0.985 5 V HN 0.929 nan 8.190 nan 0.000 0.454 6 C N 7.460 126.785 119.300 0.041 0.000 2.206 6 C HA 0.440 4.900 4.460 0.001 0.000 0.324 6 C C -1.978 173.138 174.990 0.210 0.000 1.120 6 C CA -1.325 57.791 59.018 0.164 0.000 1.546 6 C CB -0.163 27.768 27.740 0.318 0.000 2.023 6 C HN 0.655 nan 8.230 nan 0.000 0.448 7 P HA 0.623 nan 4.420 nan 0.000 0.279 7 P C 0.038 177.310 177.300 -0.045 0.000 1.252 7 P CA 0.662 63.770 63.100 0.014 0.000 0.811 7 P CB 1.673 33.334 31.700 -0.066 0.000 1.035 8 G N -0.311 108.347 108.800 -0.236 0.000 2.313 8 G HA2 0.247 4.207 3.960 0.001 0.000 0.296 8 G HA3 0.247 4.207 3.960 0.001 0.000 0.296 8 G C 0.200 174.721 174.900 -0.630 0.000 1.356 8 G CA -0.255 44.401 45.100 -0.740 0.000 0.833 8 G HN 0.275 nan 8.290 nan 0.000 0.552 9 S N -0.774 114.563 115.700 -0.605 0.000 2.470 9 S HA 0.215 4.685 4.470 0.001 0.000 0.222 9 S C 0.765 175.289 174.600 -0.126 0.000 1.024 9 S CA 0.570 58.617 58.200 -0.255 0.000 0.931 9 S CB -0.219 62.900 63.200 -0.135 0.000 0.791 9 S HN 1.227 nan 8.310 nan 0.000 0.513 10 F N 2.108 121.973 119.950 -0.140 0.000 2.829 10 F HA -0.172 4.355 4.527 0.001 0.000 0.237 10 F C 0.078 175.853 175.800 -0.042 0.000 1.017 10 F CA 0.137 58.029 58.000 -0.179 0.000 0.882 10 F CB -1.916 36.959 39.000 -0.208 0.000 0.795 10 F HN 0.172 nan 8.300 nan 0.000 0.848 11 D N 1.743 122.217 120.400 0.122 0.000 2.483 11 D HA 0.325 4.965 4.640 0.001 0.000 0.281 11 D C -2.395 174.034 176.300 0.214 0.000 1.174 11 D CA -1.919 52.184 54.000 0.173 0.000 0.938 11 D CB 1.042 41.935 40.800 0.156 0.000 1.002 11 D HN 0.089 nan 8.370 nan 0.000 0.501 12 P HA 0.267 nan 4.420 nan 0.000 0.289 12 P C -0.281 177.108 177.300 0.148 0.000 1.300 12 P CA -0.682 62.417 63.100 -0.001 0.000 0.828 12 P CB 1.149 32.685 31.700 -0.274 0.000 1.235 13 V N -0.134 119.867 119.914 0.144 0.000 2.788 13 V HA 0.210 4.331 4.120 0.001 0.000 0.307 13 V C 1.231 177.456 176.094 0.219 0.000 1.069 13 V CA 0.585 63.069 62.300 0.306 0.000 1.173 13 V CB -0.617 31.279 31.823 0.120 0.000 0.925 13 V HN 0.878 nan 8.190 nan 0.000 0.492 14 T N 1.091 115.787 114.554 0.236 0.000 2.883 14 T HA 0.585 4.936 4.350 0.001 0.000 0.284 14 T C 0.822 175.356 174.700 -0.277 0.000 1.041 14 T CA -0.885 61.129 62.100 -0.143 0.000 1.007 14 T CB 1.309 69.977 68.868 -0.333 0.000 1.220 14 T HN 0.275 nan 8.240 nan 0.000 0.552 15 L N 0.461 121.424 121.223 -0.433 0.000 2.191 15 L HA 0.071 4.412 4.340 0.001 0.000 0.212 15 L C 2.890 179.266 176.870 -0.823 0.000 1.103 15 L CA 1.592 56.021 54.840 -0.684 0.000 0.769 15 L CB -1.083 40.366 42.059 -1.016 0.000 0.908 15 L HN 1.015 nan 8.230 nan 0.000 0.438 16 G N -0.621 107.744 108.800 -0.725 0.000 2.480 16 G HA2 -0.281 3.680 3.960 0.001 0.000 0.216 16 G HA3 -0.281 3.680 3.960 0.001 0.000 0.216 16 G C 1.144 175.822 174.900 -0.370 0.000 1.200 16 G CA 1.006 45.824 45.100 -0.470 0.000 0.782 16 G HN 0.428 nan 8.290 nan 0.000 0.554 17 H N -0.252 118.624 119.070 -0.324 0.000 2.267 17 H HA -0.134 4.422 4.556 0.001 0.000 0.291 17 H C 2.766 177.505 175.328 -0.983 0.000 1.094 17 H CA 1.282 56.989 56.048 -0.568 0.000 1.227 17 H CB -0.276 29.223 29.762 -0.440 0.000 1.351 17 H HN 0.190 nan 8.280 nan 0.000 0.483 18 V N 0.775 120.372 119.914 -0.528 0.000 2.392 18 V HA -0.288 3.832 4.120 0.001 0.000 0.249 18 V C 2.047 178.060 176.094 -0.136 0.000 1.059 18 V CA 2.193 64.317 62.300 -0.292 0.000 1.051 18 V CB -0.501 31.278 31.823 -0.073 0.000 0.658 18 V HN 0.494 nan 8.190 nan 0.000 0.455 19 D N -0.229 120.079 120.400 -0.152 0.000 2.123 19 D HA -0.183 4.457 4.640 0.001 0.000 0.196 19 D C 1.918 178.232 176.300 0.023 0.000 0.992 19 D CA 1.346 55.337 54.000 -0.015 0.000 0.833 19 D CB -0.031 40.783 40.800 0.023 0.000 0.954 19 D HN 0.280 nan 8.370 nan 0.000 0.455 20 I N 0.116 120.663 120.570 -0.038 0.000 2.252 20 I HA -0.186 3.984 4.170 0.001 0.000 0.245 20 I C 2.213 178.446 176.117 0.193 0.000 1.102 20 I CA 0.946 62.288 61.300 0.071 0.000 1.385 20 I CB -1.495 36.552 38.000 0.077 0.000 1.064 20 I HN 0.188 nan 8.210 nan 0.000 0.414 21 F N 1.513 121.501 119.950 0.064 0.000 2.043 21 F HA -0.300 4.227 4.527 0.001 0.000 0.297 21 F C 2.652 178.455 175.800 0.004 0.000 1.118 21 F CA 1.291 59.296 58.000 0.007 0.000 1.202 21 F CB -0.538 38.435 39.000 -0.045 0.000 0.965 21 F HN 0.160 nan 8.300 nan 0.000 0.482 22 E N 0.113 120.439 120.200 0.210 0.000 2.085 22 E HA -0.233 4.117 4.350 0.001 0.000 0.194 22 E C 2.151 178.816 176.600 0.108 0.000 0.994 22 E CA 1.252 57.718 56.400 0.110 0.000 0.801 22 E CB -0.224 29.547 29.700 0.119 0.000 0.743 22 E HN 0.408 nan 8.360 nan 0.000 0.453 23 R N 0.233 120.810 120.500 0.129 0.000 2.092 23 R HA -0.049 4.291 4.340 0.001 0.000 0.231 23 R C 2.317 178.707 176.300 0.149 0.000 1.119 23 R CA 1.097 57.270 56.100 0.121 0.000 0.970 23 R CB -0.185 30.188 30.300 0.122 0.000 0.864 23 R HN 0.110 nan 8.270 nan 0.000 0.440 24 A N 1.017 123.957 122.820 0.201 0.000 1.897 24 A HA -0.002 4.318 4.320 0.001 0.000 0.215 24 A C 2.323 180.071 177.584 0.273 0.000 1.181 24 A CA 1.354 53.567 52.037 0.294 0.000 0.620 24 A CB -0.560 18.579 19.000 0.232 0.000 0.821 24 A HN 0.360 nan 8.150 nan 0.000 0.443 25 A N -0.022 122.888 122.820 0.150 0.000 1.972 25 A HA 0.163 4.483 4.320 0.001 0.000 0.219 25 A C 2.376 179.995 177.584 0.059 0.000 1.169 25 A CA 1.874 53.961 52.037 0.083 0.000 0.635 25 A CB -0.849 18.157 19.000 0.009 0.000 0.810 25 A HN 1.061 nan 8.150 nan 0.000 0.446 26 A N -1.617 121.233 122.820 0.050 0.000 2.121 26 A HA -0.073 4.247 4.320 0.001 0.000 0.218 26 A C 1.916 179.477 177.584 -0.039 0.000 1.154 26 A CA 1.468 53.511 52.037 0.011 0.000 0.679 26 A CB -0.141 18.869 19.000 0.016 0.000 0.795 26 A HN 0.502 nan 8.150 nan 0.000 0.458 27 Q N -2.195 117.567 119.800 -0.063 0.000 2.214 27 Q HA 0.330 4.671 4.340 0.001 0.000 0.229 27 Q C -0.870 174.801 176.000 -0.549 0.000 0.835 27 Q CA 0.203 55.821 55.803 -0.307 0.000 0.953 27 Q CB 0.607 29.088 28.738 -0.428 0.000 1.131 27 Q HN 0.605 nan 8.270 nan 0.000 0.501 28 F N 0.358 120.272 119.950 -0.060 0.000 2.577 28 F HA 0.311 4.838 4.527 0.001 0.000 0.318 28 F C 1.171 176.939 175.800 -0.054 0.000 1.065 28 F CA -0.925 57.034 58.000 -0.069 0.000 0.929 28 F CB 1.509 40.464 39.000 -0.076 0.000 1.237 28 F HN -0.246 nan 8.300 nan 0.000 0.468 29 D N 0.547 121.024 120.400 0.128 0.000 2.117 29 D HA -0.084 4.556 4.640 0.001 0.000 0.197 29 D C -0.045 176.285 176.300 0.050 0.000 0.987 29 D CA 1.538 55.571 54.000 0.055 0.000 0.829 29 D CB 0.231 41.049 40.800 0.031 0.000 0.961 29 D HN 0.575 nan 8.370 nan 0.000 0.460 30 E N -0.326 119.913 120.200 0.064 0.000 2.293 30 E HA 0.473 4.824 4.350 0.001 0.000 0.270 30 E C -1.240 175.356 176.600 -0.006 0.000 0.879 30 E CA -0.554 55.854 56.400 0.013 0.000 0.756 30 E CB 3.324 33.017 29.700 -0.011 0.000 1.208 30 E HN -0.267 nan 8.360 nan 0.000 0.428 31 V N 2.856 122.745 119.914 -0.041 0.000 2.540 31 V HA 0.391 4.511 4.120 0.001 0.000 0.302 31 V C -0.705 175.325 176.094 -0.108 0.000 1.035 31 V CA -0.807 61.443 62.300 -0.084 0.000 0.873 31 V CB 1.879 33.655 31.823 -0.078 0.000 0.992 31 V HN 0.415 nan 8.190 nan 0.000 0.428 32 V N 5.261 125.119 119.914 -0.093 0.000 2.378 32 V HA 0.374 4.494 4.120 0.001 0.000 0.288 32 V C -0.087 175.947 176.094 -0.100 0.000 1.016 32 V CA -0.707 61.555 62.300 -0.065 0.000 0.840 32 V CB 1.769 33.624 31.823 0.053 0.000 0.994 32 V HN 0.608 nan 8.190 nan 0.000 0.431 33 V N 4.415 124.183 119.914 -0.242 0.000 2.455 33 V HA 0.548 4.668 4.120 0.001 0.000 0.273 33 V C 0.736 176.726 176.094 -0.173 0.000 1.045 33 V CA -0.051 62.051 62.300 -0.329 0.000 0.976 33 V CB 1.208 32.587 31.823 -0.740 0.000 0.993 33 V HN 0.973 nan 8.190 nan 0.000 0.475 34 A N 7.213 129.969 122.820 -0.107 0.000 2.277 34 A HA 0.697 5.018 4.320 0.001 0.000 0.318 34 A C -0.294 177.207 177.584 -0.138 0.000 1.339 34 A CA -0.539 51.316 52.037 -0.303 0.000 0.875 34 A CB 0.175 18.703 19.000 -0.787 0.000 1.158 34 A HN 0.795 nan 8.150 nan 0.000 0.514 35 I N 3.968 124.472 120.570 -0.111 0.000 2.322 35 I HA 0.154 4.324 4.170 0.001 0.000 0.292 35 I C -0.305 175.722 176.117 -0.150 0.000 1.060 35 I CA 0.014 61.312 61.300 -0.002 0.000 1.309 35 I CB 0.504 38.521 38.000 0.029 0.000 1.415 35 I HN 0.466 nan 8.210 nan 0.000 0.492 36 L N 6.890 128.024 121.223 -0.148 0.000 2.312 36 L HA 0.404 4.745 4.340 0.001 0.000 0.281 36 L C -0.036 176.749 176.870 -0.143 0.000 1.070 36 L CA -0.772 53.952 54.840 -0.194 0.000 0.805 36 L CB 1.966 43.921 42.059 -0.173 0.000 1.174 36 L HN 0.302 nan 8.230 nan 0.000 0.434 37 V N 3.235 123.047 119.914 -0.169 0.000 2.530 37 V HA 0.166 4.287 4.120 0.001 0.000 0.282 37 V C 0.147 176.229 176.094 -0.020 0.000 1.048 37 V CA -0.298 61.952 62.300 -0.083 0.000 0.997 37 V CB 1.284 33.073 31.823 -0.058 0.000 0.987 37 V HN 0.657 nan 8.190 nan 0.000 0.477 38 N N 5.169 123.867 118.700 -0.002 0.000 2.314 38 N HA 0.507 5.247 4.740 0.001 0.000 0.294 38 N C -1.834 173.691 175.510 0.025 0.000 1.029 38 N CA -1.735 51.321 53.050 0.011 0.000 0.845 38 N CB 2.494 40.981 38.487 -0.000 0.000 1.321 38 N HN 0.216 nan 8.380 nan 0.000 0.481 39 P HA 0.171 nan 4.420 nan 0.000 0.213 39 P C -0.775 176.537 177.300 0.020 0.000 1.169 39 P CA 0.595 63.713 63.100 0.030 0.000 0.885 39 P CB 0.236 31.954 31.700 0.031 0.000 0.779 40 A N 0.171 123.001 122.820 0.016 0.000 2.273 40 A HA 0.453 4.773 4.320 0.001 0.000 0.320 40 A C -0.043 177.546 177.584 0.008 0.000 1.358 40 A CA -0.345 51.699 52.037 0.011 0.000 0.910 40 A CB -0.054 18.951 19.000 0.009 0.000 1.159 40 A HN -0.040 nan 8.150 nan 0.000 0.526 41 K N 1.200 121.603 120.400 0.006 0.000 2.238 41 K HA 0.523 4.844 4.320 0.001 0.000 0.239 41 K C 0.178 176.785 176.600 0.011 0.000 0.987 41 K CA -0.470 55.821 56.287 0.007 0.000 0.857 41 K CB 1.576 34.078 32.500 0.003 0.000 1.154 41 K HN 0.569 nan 8.250 nan 0.000 0.439 42 T N 0.540 115.101 114.554 0.011 0.000 2.940 42 T HA 0.178 4.528 4.350 0.001 0.000 0.309 42 T C 0.517 175.225 174.700 0.014 0.000 1.056 42 T CA 0.165 62.274 62.100 0.014 0.000 1.137 42 T CB 0.246 69.120 68.868 0.010 0.000 0.976 42 T HN 0.673 nan 8.240 nan 0.000 0.547 43 G N 2.848 111.664 108.800 0.026 0.000 2.494 43 G HA2 0.374 4.335 3.960 0.001 0.000 0.270 43 G HA3 0.374 4.335 3.960 0.001 0.000 0.270 43 G C 0.898 175.801 174.900 0.006 0.000 1.423 43 G CA -0.018 45.105 45.100 0.039 0.000 1.055 43 G HN 0.843 nan 8.290 nan 0.000 0.536 44 M N -1.623 117.980 119.600 0.006 0.000 2.447 44 M HA 0.385 4.866 4.480 0.001 0.000 0.266 44 M C -0.170 175.951 176.300 -0.298 0.000 1.120 44 M CA 0.528 55.731 55.300 -0.162 0.000 1.166 44 M CB 0.251 32.731 32.600 -0.201 0.000 1.349 44 M HN 0.225 nan 8.290 nan 0.000 0.463 45 F N 1.951 121.915 119.950 0.024 0.000 2.440 45 F HA 0.320 4.848 4.527 0.001 0.000 0.328 45 F C 0.116 175.930 175.800 0.023 0.000 1.070 45 F CA -1.197 56.818 58.000 0.025 0.000 1.011 45 F CB 0.688 39.708 39.000 0.033 0.000 1.226 45 F HN 0.212 nan 8.300 nan 0.000 0.491 46 D N 0.770 121.300 120.400 0.217 0.000 2.253 46 D HA 0.160 4.801 4.640 0.001 0.000 0.249 46 D C 0.974 177.345 176.300 0.118 0.000 1.049 46 D CA -0.553 53.523 54.000 0.127 0.000 0.929 46 D CB 0.918 41.768 40.800 0.083 0.000 1.176 46 D HN 0.356 nan 8.370 nan 0.000 0.437 47 L N 0.866 122.138 121.223 0.082 0.000 2.085 47 L HA -0.238 4.102 4.340 0.001 0.000 0.218 47 L C 1.352 178.252 176.870 0.050 0.000 1.080 47 L CA 2.051 56.927 54.840 0.060 0.000 0.776 47 L CB -0.652 41.437 42.059 0.049 0.000 0.891 47 L HN 0.525 nan 8.230 nan 0.000 0.437 48 D N -1.525 118.907 120.400 0.054 0.000 2.249 48 D HA -0.129 4.511 4.640 0.001 0.000 0.205 48 D C 1.936 178.259 176.300 0.039 0.000 0.962 48 D CA 0.818 54.842 54.000 0.040 0.000 0.860 48 D CB 0.102 40.925 40.800 0.039 0.000 0.955 48 D HN 0.528 nan 8.370 nan 0.000 0.505 49 E N 0.997 121.240 120.200 0.071 0.000 2.077 49 E HA -0.122 4.229 4.350 0.001 0.000 0.193 49 E C 2.204 178.804 176.600 -0.001 0.000 0.989 49 E CA 0.702 57.146 56.400 0.073 0.000 0.800 49 E CB 0.144 29.968 29.700 0.207 0.000 0.746 49 E HN 0.192 nan 8.360 nan 0.000 0.452 50 R N 0.325 120.839 120.500 0.023 0.000 2.073 50 R HA -0.110 4.230 4.340 0.001 0.000 0.234 50 R C 2.419 178.698 176.300 -0.034 0.000 1.134 50 R CA 1.241 57.336 56.100 -0.009 0.000 0.952 50 R CB -0.387 29.945 30.300 0.052 0.000 0.850 50 R HN 0.188 nan 8.270 nan 0.000 0.433 51 I N 0.867 121.422 120.570 -0.024 0.000 2.208 51 I HA -0.286 3.884 4.170 0.001 0.000 0.245 51 I C 2.669 178.754 176.117 -0.055 0.000 1.097 51 I CA 1.357 62.628 61.300 -0.049 0.000 1.363 51 I CB -0.473 37.509 38.000 -0.029 0.000 1.051 51 I HN 0.211 nan 8.210 nan 0.000 0.413 52 A N 0.711 123.510 122.820 -0.036 0.000 1.877 52 A HA -0.230 4.091 4.320 0.001 0.000 0.216 52 A C 2.382 179.936 177.584 -0.050 0.000 1.186 52 A CA 1.731 53.748 52.037 -0.034 0.000 0.620 52 A CB -0.644 18.347 19.000 -0.016 0.000 0.822 52 A HN 0.319 nan 8.150 nan 0.000 0.443 53 M N -0.629 118.929 119.600 -0.071 0.000 2.080 53 M HA -0.174 4.306 4.480 0.001 0.000 0.260 53 M C 2.123 178.385 176.300 -0.063 0.000 1.068 53 M CA 1.733 56.981 55.300 -0.087 0.000 1.109 53 M CB -0.524 31.983 32.600 -0.155 0.000 1.342 53 M HN 0.280 nan 8.290 nan 0.000 0.405 54 V N 0.253 120.117 119.914 -0.083 0.000 2.295 54 V HA -0.269 3.851 4.120 0.001 0.000 0.246 54 V C 2.235 178.269 176.094 -0.101 0.000 1.049 54 V CA 1.741 63.977 62.300 -0.107 0.000 1.024 54 V CB -0.758 30.914 31.823 -0.251 0.000 0.648 54 V HN 0.432 nan 8.190 nan 0.000 0.447 55 K N 0.024 120.366 120.400 -0.095 0.000 2.032 55 K HA -0.221 4.100 4.320 0.001 0.000 0.209 55 K C 2.121 178.702 176.600 -0.032 0.000 1.048 55 K CA 1.867 58.110 56.287 -0.073 0.000 0.927 55 K CB -0.249 32.216 32.500 -0.058 0.000 0.712 55 K HN 0.553 nan 8.250 nan 0.000 0.441 56 E N 0.087 120.273 120.200 -0.024 0.000 2.333 56 E HA -0.094 4.257 4.350 0.001 0.000 0.198 56 E C 1.312 177.921 176.600 0.015 0.000 1.007 56 E CA 0.861 57.256 56.400 -0.007 0.000 0.845 56 E CB 0.173 29.862 29.700 -0.017 0.000 0.766 56 E HN 0.165 nan 8.360 nan 0.000 0.507 57 S N -0.529 115.192 115.700 0.034 0.000 2.523 57 S HA -0.012 4.459 4.470 0.001 0.000 0.217 57 S C 1.368 176.091 174.600 0.204 0.000 0.996 57 S CA 0.415 58.664 58.200 0.081 0.000 0.921 57 S CB 0.766 64.009 63.200 0.072 0.000 0.829 57 S HN 0.291 nan 8.310 nan 0.000 0.495 58 T N -0.457 114.184 114.554 0.144 0.000 3.182 58 T HA 0.080 4.431 4.350 0.001 0.000 0.277 58 T C 1.595 176.348 174.700 0.088 0.000 1.013 58 T CA 0.382 62.550 62.100 0.113 0.000 0.900 58 T CB -0.210 68.617 68.868 -0.070 0.000 1.098 58 T HN 0.298 nan 8.240 nan 0.000 0.543 59 T N 0.590 115.247 114.554 0.173 0.000 2.881 59 T HA -0.229 4.122 4.350 0.001 0.000 0.270 59 T C 1.782 176.567 174.700 0.141 0.000 1.068 59 T CA 1.412 63.576 62.100 0.107 0.000 1.131 59 T CB -0.826 68.088 68.868 0.077 0.000 0.871 59 T HN 0.724 nan 8.240 nan 0.000 0.479 60 H N 0.799 119.867 119.070 -0.003 0.000 2.547 60 H HA 0.336 4.892 4.556 0.001 0.000 0.266 60 H C 0.371 175.702 175.328 0.004 0.000 0.988 60 H CA -0.578 55.472 56.048 0.003 0.000 1.147 60 H CB -0.664 29.105 29.762 0.012 0.000 1.365 60 H HN 0.387 nan 8.280 nan 0.000 0.589 61 L N 3.339 124.403 121.223 -0.266 0.000 2.371 61 L HA 0.249 4.589 4.340 0.001 0.000 0.262 61 L C -1.588 175.207 176.870 -0.125 0.000 1.054 61 L CA -1.767 52.925 54.840 -0.247 0.000 0.924 61 L CB 1.861 43.728 42.059 -0.321 0.000 1.295 61 L HN -0.034 nan 8.230 nan 0.000 0.441 62 P HA -0.112 nan 4.420 nan 0.000 0.219 62 P C 0.691 177.958 177.300 -0.055 0.000 1.150 62 P CA 1.023 64.092 63.100 -0.052 0.000 0.814 62 P CB 0.059 31.741 31.700 -0.030 0.000 0.787 63 N N -0.037 118.629 118.700 -0.056 0.000 2.434 63 N HA -0.015 4.726 4.740 0.001 0.000 0.196 63 N C 0.297 175.766 175.510 -0.069 0.000 1.183 63 N CA -0.019 53.003 53.050 -0.047 0.000 0.849 63 N CB -0.771 37.700 38.487 -0.025 0.000 0.992 63 N HN 0.249 nan 8.380 nan 0.000 0.460 64 L N 1.123 122.284 121.223 -0.102 0.000 2.307 64 L HA 0.445 4.786 4.340 0.001 0.000 0.284 64 L C -0.281 176.499 176.870 -0.150 0.000 1.023 64 L CA -0.877 53.873 54.840 -0.151 0.000 0.810 64 L CB 1.014 42.941 42.059 -0.219 0.000 1.231 64 L HN 0.179 nan 8.230 nan 0.000 0.423 65 R N 3.634 124.042 120.500 -0.152 0.000 2.854 65 R HA 0.800 5.140 4.340 0.001 0.000 0.271 65 R C -1.957 174.249 176.300 -0.157 0.000 0.994 65 R CA -0.942 55.080 56.100 -0.130 0.000 0.945 65 R CB 1.864 32.116 30.300 -0.080 0.000 1.194 65 R HN 0.364 nan 8.270 nan 0.000 0.476 66 V N 1.688 121.522 119.914 -0.132 0.000 2.448 66 V HA 0.388 4.509 4.120 0.001 0.000 0.295 66 V C -0.309 175.758 176.094 -0.044 0.000 1.025 66 V CA -0.605 61.614 62.300 -0.136 0.000 0.859 66 V CB 1.227 32.947 31.823 -0.172 0.000 0.988 66 V HN 0.781 nan 8.190 nan 0.000 0.431 67 Q N 2.775 122.585 119.800 0.018 0.000 2.552 67 Q HA 0.793 5.133 4.340 0.001 0.000 0.289 67 Q C -1.898 174.143 176.000 0.068 0.000 1.097 67 Q CA -0.665 55.199 55.803 0.101 0.000 0.812 67 Q CB 2.797 31.675 28.738 0.234 0.000 1.460 67 Q HN 0.518 nan 8.270 nan 0.000 0.452 68 V N 0.846 120.817 119.914 0.095 0.000 2.495 68 V HA 0.670 4.791 4.120 0.001 0.000 0.298 68 V C 0.085 176.173 176.094 -0.011 0.000 1.031 68 V CA -0.457 61.823 62.300 -0.034 0.000 0.871 68 V CB 1.426 33.223 31.823 -0.044 0.000 0.988 68 V HN 0.814 nan 8.190 nan 0.000 0.432 69 G N 2.728 111.369 108.800 -0.265 0.000 2.417 69 G HA2 0.687 4.647 3.960 0.001 0.000 0.334 69 G HA3 0.687 4.647 3.960 0.001 0.000 0.334 69 G C -0.937 173.753 174.900 -0.350 0.000 1.150 69 G CA -0.388 44.603 45.100 -0.182 0.000 0.923 69 G HN 0.695 nan 8.290 nan 0.000 0.485 70 H N -0.326 118.800 119.070 0.093 0.000 2.679 70 H HA 0.647 5.204 4.556 0.001 0.000 0.367 70 H C 0.748 176.116 175.328 0.066 0.000 1.162 70 H CA 0.303 56.385 56.048 0.057 0.000 1.181 70 H CB 1.876 31.671 29.762 0.056 0.000 1.693 70 H HN 1.203 nan 8.280 nan 0.000 0.538 71 G N 0.878 109.769 108.800 0.153 0.000 2.553 71 G HA2 -0.251 3.709 3.960 0.001 0.000 0.242 71 G HA3 -0.251 3.709 3.960 0.001 0.000 0.242 71 G C -0.543 174.402 174.900 0.074 0.000 1.277 71 G CA -0.478 44.685 45.100 0.104 0.000 0.910 71 G HN 0.538 nan 8.290 nan 0.000 0.576 72 L N 0.613 121.879 121.223 0.072 0.000 2.453 72 L HA 0.182 4.523 4.340 0.001 0.000 0.272 72 L C 2.218 179.137 176.870 0.080 0.000 1.182 72 L CA -0.372 54.503 54.840 0.058 0.000 0.858 72 L CB 0.929 43.020 42.059 0.052 0.000 1.120 72 L HN 0.477 nan 8.230 nan 0.000 0.474 73 V N 3.707 123.651 119.914 0.049 0.000 2.324 73 V HA -0.263 3.857 4.120 0.001 0.000 0.250 73 V C 2.155 178.323 176.094 0.123 0.000 1.060 73 V CA 2.066 64.404 62.300 0.064 0.000 1.042 73 V CB -0.502 31.326 31.823 0.009 0.000 0.650 73 V HN 0.861 nan 8.190 nan 0.000 0.450 74 V N -1.762 118.198 119.914 0.077 0.000 2.515 74 V HA -0.203 3.918 4.120 0.001 0.000 0.250 74 V C 2.091 178.229 176.094 0.074 0.000 1.058 74 V CA 2.178 64.517 62.300 0.065 0.000 1.064 74 V CB -0.866 30.977 31.823 0.033 0.000 0.675 74 V HN 0.424 nan 8.190 nan 0.000 0.461 75 D N 0.259 120.709 120.400 0.085 0.000 2.097 75 D HA -0.134 4.507 4.640 0.001 0.000 0.197 75 D C 1.837 178.186 176.300 0.082 0.000 0.984 75 D CA 1.779 55.821 54.000 0.069 0.000 0.826 75 D CB -0.449 40.393 40.800 0.070 0.000 0.973 75 D HN 0.545 nan 8.370 nan 0.000 0.460 76 F N 1.343 121.295 119.950 0.004 0.000 2.154 76 F HA -0.256 4.271 4.527 0.001 0.000 0.301 76 F C 2.124 177.917 175.800 -0.012 0.000 1.087 76 F CA 1.150 59.150 58.000 -0.000 0.000 1.274 76 F CB -0.023 38.976 39.000 -0.002 0.000 1.009 76 F HN -0.198 nan 8.300 nan 0.000 0.485 77 V N 0.922 120.954 119.914 0.198 0.000 2.307 77 V HA -0.240 3.880 4.120 0.001 0.000 0.245 77 V C 2.486 178.558 176.094 -0.036 0.000 1.045 77 V CA 1.894 64.255 62.300 0.100 0.000 1.024 77 V CB -0.647 31.241 31.823 0.107 0.000 0.651 77 V HN 0.246 nan 8.190 nan 0.000 0.449 78 R N 0.838 121.322 120.500 -0.027 0.000 2.152 78 R HA -0.091 4.249 4.340 0.001 0.000 0.232 78 R C 2.458 178.704 176.300 -0.089 0.000 1.117 78 R CA 1.536 57.609 56.100 -0.045 0.000 0.981 78 R CB -0.861 29.424 30.300 -0.025 0.000 0.870 78 R HN 0.683 nan 8.270 nan 0.000 0.451 79 S N -0.745 114.866 115.700 -0.147 0.000 2.561 79 S HA -0.048 4.423 4.470 0.001 0.000 0.225 79 S C 1.689 176.144 174.600 -0.242 0.000 0.977 79 S CA 0.275 58.361 58.200 -0.190 0.000 0.926 79 S CB -0.141 62.932 63.200 -0.211 0.000 0.769 79 S HN 0.298 nan 8.310 nan 0.000 0.533 80 C N 1.354 120.497 119.300 -0.261 0.000 2.791 80 C HA 0.591 5.052 4.460 0.001 0.000 0.270 80 C C 1.856 176.773 174.990 -0.121 0.000 1.257 80 C CA -0.349 58.539 59.018 -0.217 0.000 1.699 80 C CB -1.330 26.281 27.740 -0.216 0.000 1.904 80 C HN 0.819 nan 8.230 nan 0.000 0.603 81 G N 1.277 110.018 108.800 -0.099 0.000 2.221 81 G HA2 -0.271 3.690 3.960 0.001 0.000 0.265 81 G HA3 -0.271 3.690 3.960 0.001 0.000 0.265 81 G C -0.240 174.633 174.900 -0.045 0.000 1.041 81 G CA 0.396 45.460 45.100 -0.061 0.000 0.807 81 G HN 0.534 nan 8.290 nan 0.000 0.502 82 M N -0.815 118.757 119.600 -0.047 0.000 2.662 82 M HA 0.583 5.063 4.480 0.001 0.000 0.310 82 M C 0.999 177.291 176.300 -0.014 0.000 1.204 82 M CA -0.088 55.192 55.300 -0.032 0.000 0.891 82 M CB 2.260 34.833 32.600 -0.045 0.000 1.732 82 M HN 0.326 nan 8.290 nan 0.000 0.467 83 T N -1.965 112.590 114.554 0.002 0.000 3.288 83 T HA 0.715 5.066 4.350 0.001 0.000 0.293 83 T C -0.381 174.348 174.700 0.048 0.000 1.008 83 T CA -0.470 61.645 62.100 0.025 0.000 0.929 83 T CB 0.050 68.942 68.868 0.039 0.000 1.152 83 T HN 0.657 nan 8.240 nan 0.000 0.517 84 A N 1.210 124.041 122.820 0.018 0.000 2.459 84 A HA 0.776 5.096 4.320 0.001 0.000 0.296 84 A C -0.960 176.606 177.584 -0.030 0.000 1.039 84 A CA -0.834 51.229 52.037 0.043 0.000 0.698 84 A CB 1.169 20.191 19.000 0.036 0.000 1.261 84 A HN 0.484 nan 8.150 nan 0.000 0.405 85 I N 1.856 122.430 120.570 0.006 0.000 2.460 85 I HA 0.536 4.707 4.170 0.001 0.000 0.298 85 I C -0.618 175.476 176.117 -0.038 0.000 0.989 85 I CA -0.995 60.283 61.300 -0.036 0.000 1.173 85 I CB 2.011 39.978 38.000 -0.055 0.000 1.338 85 I HN 0.330 nan 8.210 nan 0.000 0.456 86 V N 6.253 126.144 119.914 -0.039 0.000 2.487 86 V HA 0.478 4.599 4.120 0.001 0.000 0.298 86 V C -0.284 175.855 176.094 0.075 0.000 1.028 86 V CA -0.655 61.655 62.300 0.018 0.000 0.860 86 V CB 1.881 33.714 31.823 0.016 0.000 0.991 86 V HN 0.670 nan 8.190 nan 0.000 0.427 87 K N 2.266 122.728 120.400 0.102 0.000 2.477 87 K HA 0.679 4.999 4.320 0.001 0.000 0.255 87 K C -0.077 176.703 176.600 0.300 0.000 0.952 87 K CA -0.715 55.697 56.287 0.208 0.000 0.826 87 K CB 2.632 35.284 32.500 0.254 0.000 1.331 87 K HN 0.827 nan 8.250 nan 0.000 0.437 88 G N 1.458 110.412 108.800 0.257 0.000 2.448 88 G HA2 0.563 4.524 3.960 0.001 0.000 0.285 88 G HA3 0.563 4.524 3.960 0.001 0.000 0.285 88 G C -0.779 174.258 174.900 0.229 0.000 1.176 88 G CA -0.568 44.666 45.100 0.224 0.000 0.852 88 G HN 0.335 nan 8.290 nan 0.000 0.530 89 L N 1.333 122.667 121.223 0.184 0.000 2.385 89 L HA 0.447 4.787 4.340 0.001 0.000 0.273 89 L C 1.252 178.171 176.870 0.082 0.000 0.990 89 L CA -0.845 54.068 54.840 0.122 0.000 0.821 89 L CB 2.700 44.807 42.059 0.080 0.000 1.279 89 L HN 0.658 nan 8.230 nan 0.000 0.412 90 R N 0.340 120.880 120.500 0.066 0.000 2.064 90 R HA 0.109 4.450 4.340 0.001 0.000 0.221 90 R C 0.353 176.680 176.300 0.045 0.000 1.136 90 R CA 1.109 57.241 56.100 0.053 0.000 0.980 90 R CB 0.267 30.595 30.300 0.048 0.000 0.876 90 R HN 0.755 nan 8.270 nan 0.000 0.437 91 T N -4.400 110.181 114.554 0.045 0.000 2.887 91 T HA 0.390 4.740 4.350 0.001 0.000 0.292 91 T C 1.163 175.891 174.700 0.048 0.000 1.087 91 T CA -0.449 61.673 62.100 0.037 0.000 1.009 91 T CB 1.811 70.701 68.868 0.036 0.000 1.203 91 T HN 0.126 nan 8.240 nan 0.000 0.518 92 G N 0.326 109.149 108.800 0.038 0.000 2.475 92 G HA2 -0.168 3.793 3.960 0.001 0.000 0.220 92 G HA3 -0.168 3.793 3.960 0.001 0.000 0.220 92 G C 1.245 176.213 174.900 0.115 0.000 1.125 92 G CA 1.511 46.651 45.100 0.067 0.000 0.755 92 G HN 0.779 nan 8.290 nan 0.000 0.565 93 T N 0.862 115.460 114.554 0.073 0.000 2.737 93 T HA -0.055 4.296 4.350 0.001 0.000 0.265 93 T C 2.040 176.784 174.700 0.074 0.000 1.038 93 T CA 1.325 63.462 62.100 0.063 0.000 1.144 93 T CB -0.317 68.570 68.868 0.033 0.000 0.866 93 T HN 0.175 nan 8.240 nan 0.000 0.434 94 D N 0.731 121.174 120.400 0.072 0.000 2.133 94 D HA -0.121 4.520 4.640 0.001 0.000 0.192 94 D C 1.618 177.950 176.300 0.054 0.000 1.001 94 D CA 0.942 54.993 54.000 0.085 0.000 0.844 94 D CB -0.488 40.357 40.800 0.074 0.000 0.944 94 D HN 0.347 nan 8.370 nan 0.000 0.447 95 F N 1.554 121.434 119.950 -0.117 0.000 2.102 95 F HA -0.143 4.385 4.527 0.001 0.000 0.298 95 F C 2.170 177.873 175.800 -0.161 0.000 1.105 95 F CA 1.521 59.367 58.000 -0.256 0.000 1.239 95 F CB -0.242 38.605 39.000 -0.255 0.000 0.991 95 F HN -0.076 nan 8.300 nan 0.000 0.474 96 E N -1.156 118.952 120.200 -0.154 0.000 2.118 96 E HA -0.285 4.066 4.350 0.001 0.000 0.195 96 E C 2.016 178.521 176.600 -0.158 0.000 0.992 96 E CA 1.604 57.888 56.400 -0.194 0.000 0.804 96 E CB -0.533 29.164 29.700 -0.004 0.000 0.741 96 E HN 0.617 nan 8.360 nan 0.000 0.458 97 Y N 1.774 121.971 120.300 -0.172 0.000 2.163 97 Y HA -0.174 4.376 4.550 0.001 0.000 0.288 97 Y C 2.002 177.815 175.900 -0.144 0.000 1.136 97 Y CA 1.403 59.428 58.100 -0.125 0.000 1.147 97 Y CB 0.165 38.583 38.460 -0.070 0.000 0.987 97 Y HN -0.089 nan 8.280 nan 0.000 0.509 98 E N -0.002 120.029 120.200 -0.282 0.000 2.274 98 E HA -0.132 4.218 4.350 0.001 0.000 0.194 98 E C 2.158 178.605 176.600 -0.255 0.000 0.996 98 E CA 0.807 57.052 56.400 -0.258 0.000 0.840 98 E CB -0.427 29.241 29.700 -0.054 0.000 0.772 98 E HN 0.495 nan 8.360 nan 0.000 0.491 99 L N 1.296 122.208 121.223 -0.518 0.000 2.046 99 L HA -0.201 4.139 4.340 0.001 0.000 0.208 99 L C 2.099 178.812 176.870 -0.261 0.000 1.077 99 L CA 1.783 56.325 54.840 -0.496 0.000 0.747 99 L CB -0.342 41.197 42.059 -0.867 0.000 0.896 99 L HN -0.021 nan 8.230 nan 0.000 0.432 100 Q N -1.164 118.471 119.800 -0.275 0.000 2.050 100 Q HA -0.228 4.113 4.340 0.001 0.000 0.202 100 Q C 2.315 178.201 176.000 -0.189 0.000 0.980 100 Q CA 2.306 57.986 55.803 -0.205 0.000 0.840 100 Q CB -0.302 28.321 28.738 -0.191 0.000 0.898 100 Q HN 0.532 nan 8.270 nan 0.000 0.424 101 M N -0.099 119.341 119.600 -0.267 0.000 2.080 101 M HA -0.237 4.244 4.480 0.001 0.000 0.260 101 M C 2.017 178.259 176.300 -0.097 0.000 1.068 101 M CA 1.825 57.003 55.300 -0.203 0.000 1.109 101 M CB -0.155 32.278 32.600 -0.278 0.000 1.342 101 M HN 0.291 nan 8.290 nan 0.000 0.405 102 A N -0.632 122.153 122.820 -0.058 0.000 1.877 102 A HA -0.233 4.087 4.320 0.001 0.000 0.216 102 A C 1.967 179.533 177.584 -0.029 0.000 1.186 102 A CA 1.861 53.885 52.037 -0.022 0.000 0.620 102 A CB -0.786 18.255 19.000 0.068 0.000 0.822 102 A HN 0.654 nan 8.150 nan 0.000 0.443 103 Q N -1.795 117.985 119.800 -0.033 0.000 2.119 103 Q HA -0.140 4.200 4.340 0.001 0.000 0.201 103 Q C 2.087 178.092 176.000 0.008 0.000 0.972 103 Q CA 1.631 57.424 55.803 -0.016 0.000 0.847 103 Q CB -0.228 28.490 28.738 -0.034 0.000 0.903 103 Q HN 0.706 nan 8.270 nan 0.000 0.433 104 M N 0.801 120.391 119.600 -0.016 0.000 2.175 104 M HA -0.107 4.373 4.480 0.001 0.000 0.264 104 M C 1.153 177.483 176.300 0.050 0.000 1.063 104 M CA 1.498 56.807 55.300 0.014 0.000 1.119 104 M CB -0.012 32.572 32.600 -0.027 0.000 1.377 104 M HN 0.019 nan 8.290 nan 0.000 0.415 105 N N 0.342 119.049 118.700 0.012 0.000 2.188 105 N HA -0.150 4.591 4.740 0.001 0.000 0.184 105 N C 1.684 177.205 175.510 0.019 0.000 1.018 105 N CA 1.305 54.362 53.050 0.011 0.000 0.858 105 N CB -0.340 38.140 38.487 -0.012 0.000 0.989 105 N HN 0.485 nan 8.380 nan 0.000 0.426 106 K N 0.018 120.431 120.400 0.021 0.000 2.031 106 K HA -0.147 4.174 4.320 0.001 0.000 0.205 106 K C 2.082 178.704 176.600 0.036 0.000 1.049 106 K CA 1.035 57.333 56.287 0.019 0.000 0.939 106 K CB -0.168 32.338 32.500 0.011 0.000 0.717 106 K HN 0.182 nan 8.250 nan 0.000 0.438 107 H N 1.105 120.165 119.070 -0.016 0.000 2.319 107 H HA -0.150 4.407 4.556 0.001 0.000 0.297 107 H C 1.690 177.014 175.328 -0.008 0.000 1.097 107 H CA 2.550 58.591 56.048 -0.011 0.000 1.285 107 H CB -0.181 29.573 29.762 -0.014 0.000 1.368 107 H HN 0.413 nan 8.280 nan 0.000 0.495 108 I N -3.306 117.225 120.570 -0.065 0.000 3.419 108 I HA 0.326 4.496 4.170 0.001 0.000 0.286 108 I C 1.433 177.500 176.117 -0.084 0.000 1.268 108 I CA 1.010 62.249 61.300 -0.103 0.000 1.414 108 I CB 0.338 38.355 38.000 0.029 0.000 1.074 108 I HN 0.346 nan 8.210 nan 0.000 0.457 109 A N 0.729 123.514 122.820 -0.059 0.000 2.653 109 A HA 0.499 4.820 4.320 0.001 0.000 0.231 109 A C 1.436 179.004 177.584 -0.026 0.000 1.146 109 A CA 0.333 52.348 52.037 -0.036 0.000 1.024 109 A CB -0.401 18.593 19.000 -0.011 0.000 1.202 109 A HN 0.664 nan 8.150 nan 0.000 0.543 110 G N -0.331 108.451 108.800 -0.030 0.000 2.233 110 G HA2 -0.193 3.767 3.960 0.001 0.000 0.270 110 G HA3 -0.193 3.767 3.960 0.001 0.000 0.270 110 G C 0.250 175.153 174.900 0.004 0.000 1.011 110 G CA 0.611 45.703 45.100 -0.012 0.000 0.762 110 G HN 1.126 nan 8.290 nan 0.000 0.511 111 V N 0.787 120.703 119.914 0.003 0.000 2.406 111 V HA 0.433 4.553 4.120 0.001 0.000 0.272 111 V C 0.442 176.535 176.094 -0.002 0.000 1.043 111 V CA -0.670 61.637 62.300 0.010 0.000 0.915 111 V CB 1.645 33.475 31.823 0.011 0.000 0.988 111 V HN 0.333 nan 8.190 nan 0.000 0.466 112 D N 2.757 123.166 120.400 0.014 0.000 2.388 112 D HA 0.521 5.161 4.640 0.001 0.000 0.254 112 D C -0.324 175.918 176.300 -0.097 0.000 1.111 112 D CA -0.082 53.889 54.000 -0.049 0.000 0.993 112 D CB 1.934 42.732 40.800 -0.002 0.000 1.118 112 D HN 0.548 nan 8.370 nan 0.000 0.502 113 T N 1.262 115.632 114.554 -0.307 0.000 2.881 113 T HA 0.453 4.804 4.350 0.001 0.000 0.290 113 T C -0.842 173.439 174.700 -0.698 0.000 1.000 113 T CA -0.433 61.418 62.100 -0.416 0.000 0.978 113 T CB 0.445 68.980 68.868 -0.555 0.000 0.997 113 T HN 0.100 nan 8.240 nan 0.000 0.443 114 F N 2.458 122.184 119.950 -0.373 0.000 2.458 114 F HA 0.696 5.224 4.527 0.001 0.000 0.336 114 F C -0.420 175.224 175.800 -0.260 0.000 1.114 114 F CA -1.068 56.812 58.000 -0.200 0.000 0.987 114 F CB 1.108 40.129 39.000 0.035 0.000 1.130 114 F HN 0.437 nan 8.300 nan 0.000 0.458 115 F N 2.036 122.134 119.950 0.247 0.000 2.492 115 F HA 0.724 5.252 4.527 0.001 0.000 0.327 115 F C -0.391 175.523 175.800 0.191 0.000 1.079 115 F CA -1.197 56.923 58.000 0.200 0.000 0.967 115 F CB 1.835 40.948 39.000 0.190 0.000 1.169 115 F HN 0.037 nan 8.300 nan 0.000 0.472 116 V N 2.271 122.416 119.914 0.385 0.000 2.577 116 V HA 0.696 4.816 4.120 0.001 0.000 0.303 116 V C -0.522 175.692 176.094 0.200 0.000 1.042 116 V CA -1.034 61.418 62.300 0.254 0.000 0.872 116 V CB 1.734 33.692 31.823 0.225 0.000 0.998 116 V HN 0.941 nan 8.190 nan 0.000 0.423 117 A N 3.806 126.712 122.820 0.143 0.000 2.488 117 A HA 0.450 4.770 4.320 0.001 0.000 0.249 117 A C 0.684 178.325 177.584 0.094 0.000 1.083 117 A CA 0.567 52.663 52.037 0.099 0.000 0.768 117 A CB 0.262 19.300 19.000 0.063 0.000 1.017 117 A HN 0.975 nan 8.150 nan 0.000 0.496 118 T N 1.689 116.294 114.554 0.084 0.000 2.902 118 T HA 0.257 4.607 4.350 0.001 0.000 0.317 118 T C 0.742 175.484 174.700 0.069 0.000 1.064 118 T CA 0.548 62.693 62.100 0.076 0.000 1.130 118 T CB -0.193 68.712 68.868 0.061 0.000 1.073 118 T HN 1.470 nan 8.240 nan 0.000 0.524 119 A N 6.611 129.482 122.820 0.085 0.000 2.440 119 A HA 0.418 4.739 4.320 0.001 0.000 0.251 119 A C -1.028 176.556 177.584 0.000 0.000 1.089 119 A CA -1.261 50.809 52.037 0.055 0.000 0.779 119 A CB -0.063 18.998 19.000 0.101 0.000 1.022 119 A HN 0.719 nan 8.150 nan 0.000 0.492 120 P HA -0.245 nan 4.420 nan 0.000 0.216 120 P C 1.602 178.860 177.300 -0.070 0.000 1.157 120 P CA 1.900 64.984 63.100 -0.026 0.000 0.880 120 P CB 0.001 31.684 31.700 -0.027 0.000 0.791 121 R N -1.160 119.209 120.500 -0.217 0.000 2.237 121 R HA -0.118 4.222 4.340 0.001 0.000 0.219 121 R C 0.760 176.742 176.300 -0.529 0.000 1.080 121 R CA 1.493 57.366 56.100 -0.379 0.000 0.995 121 R CB -0.802 29.167 30.300 -0.552 0.000 0.875 121 R HN 0.272 nan 8.270 nan 0.000 0.462 122 Y N 0.618 120.850 120.300 -0.113 0.000 2.612 122 Y HA 0.203 4.753 4.550 0.001 0.000 0.250 122 Y C 1.860 177.594 175.900 -0.276 0.000 1.175 122 Y CA -0.177 57.741 58.100 -0.305 0.000 1.205 122 Y CB 0.990 39.303 38.460 -0.245 0.000 1.201 122 Y HN 0.168 nan 8.280 nan 0.000 0.532 123 S N 0.359 116.061 115.700 0.003 0.000 2.419 123 S HA -0.248 4.223 4.470 0.001 0.000 0.235 123 S C 1.423 176.084 174.600 0.101 0.000 1.019 123 S CA 1.404 59.645 58.200 0.068 0.000 0.982 123 S CB -1.067 62.201 63.200 0.113 0.000 0.789 123 S HN 0.631 nan 8.310 nan 0.000 0.490 124 F N 0.917 120.888 119.950 0.035 0.000 2.727 124 F HA 0.550 5.078 4.527 0.001 0.000 0.302 124 F C 0.108 175.922 175.800 0.023 0.000 1.097 124 F CA -0.893 57.121 58.000 0.023 0.000 1.330 124 F CB -0.335 38.675 39.000 0.016 0.000 1.084 124 F HN -0.111 nan 8.300 nan 0.000 0.578 125 V N 2.662 122.346 119.914 -0.382 0.000 2.455 125 V HA 0.408 4.529 4.120 0.001 0.000 0.273 125 V C 0.232 176.223 176.094 -0.171 0.000 1.045 125 V CA -0.146 61.971 62.300 -0.304 0.000 0.976 125 V CB 0.431 32.029 31.823 -0.375 0.000 0.993 125 V HN 0.509 nan 8.190 nan 0.000 0.475 126 S N 2.202 117.842 115.700 -0.101 0.000 2.588 126 S HA 0.443 4.913 4.470 0.001 0.000 0.275 126 S C 0.762 175.335 174.600 -0.044 0.000 1.130 126 S CA -0.000 58.150 58.200 -0.082 0.000 0.855 126 S CB 1.972 65.158 63.200 -0.023 0.000 1.116 126 S HN 0.781 nan 8.310 nan 0.000 0.472 127 S N 1.361 117.058 115.700 -0.005 0.000 2.395 127 S HA -0.099 4.372 4.470 0.001 0.000 0.225 127 S C 2.048 176.682 174.600 0.057 0.000 1.027 127 S CA 1.115 59.345 58.200 0.049 0.000 0.965 127 S CB -1.193 62.087 63.200 0.132 0.000 0.812 127 S HN 1.239 nan 8.310 nan 0.000 0.482 128 S N 2.367 118.093 115.700 0.043 0.000 2.368 128 S HA -0.039 4.432 4.470 0.001 0.000 0.225 128 S C 1.831 176.454 174.600 0.038 0.000 1.030 128 S CA 1.080 59.303 58.200 0.038 0.000 0.999 128 S CB -0.855 62.358 63.200 0.022 0.000 0.844 128 S HN 0.363 nan 8.310 nan 0.000 0.459 129 L N 1.993 123.237 121.223 0.036 0.000 2.093 129 L HA 0.274 4.614 4.340 0.001 0.000 0.208 129 L C 2.722 179.627 176.870 0.057 0.000 1.085 129 L CA 1.483 56.351 54.840 0.047 0.000 0.755 129 L CB -1.254 40.842 42.059 0.062 0.000 0.904 129 L HN 0.381 nan 8.230 nan 0.000 0.435 130 A N -0.741 122.110 122.820 0.052 0.000 1.902 130 A HA -0.223 4.098 4.320 0.001 0.000 0.217 130 A C 2.339 179.963 177.584 0.067 0.000 1.181 130 A CA 1.828 53.900 52.037 0.058 0.000 0.623 130 A CB -0.448 18.574 19.000 0.036 0.000 0.818 130 A HN 0.458 nan 8.150 nan 0.000 0.443 131 K N -0.579 119.865 120.400 0.072 0.000 2.026 131 K HA -0.200 4.120 4.320 0.001 0.000 0.208 131 K C 2.176 178.806 176.600 0.050 0.000 1.048 131 K CA 1.583 57.916 56.287 0.076 0.000 0.929 131 K CB -0.197 32.352 32.500 0.083 0.000 0.713 131 K HN 0.740 nan 8.250 nan 0.000 0.439 132 E N 0.932 121.157 120.200 0.042 0.000 2.085 132 E HA -0.199 4.152 4.350 0.001 0.000 0.194 132 E C 1.851 178.471 176.600 0.033 0.000 0.994 132 E CA 1.406 57.825 56.400 0.031 0.000 0.801 132 E CB 0.086 29.803 29.700 0.028 0.000 0.743 132 E HN 0.029 nan 8.360 nan 0.000 0.453 133 V N 1.101 121.041 119.914 0.043 0.000 2.379 133 V HA -0.186 3.934 4.120 0.001 0.000 0.245 133 V C 2.494 178.613 176.094 0.042 0.000 1.044 133 V CA 1.643 63.969 62.300 0.044 0.000 1.036 133 V CB -0.637 31.220 31.823 0.057 0.000 0.664 133 V HN 0.483 nan 8.190 nan 0.000 0.453 134 A N -0.251 122.598 122.820 0.048 0.000 1.902 134 A HA -0.194 4.126 4.320 0.001 0.000 0.217 134 A C 2.209 179.814 177.584 0.034 0.000 1.181 134 A CA 1.800 53.866 52.037 0.047 0.000 0.623 134 A CB -0.458 18.580 19.000 0.063 0.000 0.818 134 A HN 0.403 nan 8.150 nan 0.000 0.443 135 M N -0.637 118.979 119.600 0.028 0.000 2.267 135 M HA -0.073 4.408 4.480 0.001 0.000 0.263 135 M C 1.162 177.470 176.300 0.013 0.000 1.063 135 M CA 1.283 56.592 55.300 0.015 0.000 1.090 135 M CB -1.062 31.543 32.600 0.008 0.000 1.392 135 M HN 0.350 nan 8.290 nan 0.000 0.422 136 L N -0.897 120.336 121.223 0.017 0.000 2.791 136 L HA 0.309 4.649 4.340 0.001 0.000 0.239 136 L C 1.225 178.105 176.870 0.017 0.000 1.203 136 L CA -0.003 54.845 54.840 0.014 0.000 1.002 136 L CB -0.212 41.856 42.059 0.014 0.000 1.295 136 L HN 0.525 nan 8.230 nan 0.000 0.504 137 G N -0.268 108.545 108.800 0.020 0.000 2.176 137 G HA2 -0.235 3.725 3.960 0.001 0.000 0.253 137 G HA3 -0.235 3.725 3.960 0.001 0.000 0.253 137 G C 0.588 175.503 174.900 0.025 0.000 0.979 137 G CA -0.179 44.934 45.100 0.021 0.000 0.641 137 G HN 0.540 nan 8.290 nan 0.000 0.530 138 G N -0.231 108.586 108.800 0.030 0.000 2.467 138 G HA2 0.444 4.405 3.960 0.001 0.000 0.257 138 G HA3 0.444 4.405 3.960 0.001 0.000 0.257 138 G C -0.352 174.573 174.900 0.042 0.000 1.227 138 G CA 0.451 45.572 45.100 0.035 0.000 0.835 138 G HN 0.325 nan 8.290 nan 0.000 0.556 139 D N 0.912 121.338 120.400 0.043 0.000 2.365 139 D HA 0.148 4.789 4.640 0.001 0.000 0.237 139 D C 1.171 177.508 176.300 0.062 0.000 1.190 139 D CA -0.545 53.484 54.000 0.047 0.000 0.867 139 D CB 1.148 41.972 40.800 0.041 0.000 1.050 139 D HN 0.200 nan 8.370 nan 0.000 0.491 140 V N 1.751 121.702 119.914 0.062 0.000 3.444 140 V HA 0.101 4.222 4.120 0.001 0.000 0.308 140 V C 1.608 177.735 176.094 0.055 0.000 1.371 140 V CA 0.536 62.877 62.300 0.070 0.000 1.141 140 V CB -0.526 31.337 31.823 0.067 0.000 1.037 140 V HN 0.457 nan 8.190 nan 0.000 0.433 141 S N 0.489 116.219 115.700 0.050 0.000 2.419 141 S HA -0.172 4.298 4.470 0.001 0.000 0.233 141 S C 1.538 176.160 174.600 0.038 0.000 1.016 141 S CA 1.618 59.840 58.200 0.038 0.000 0.974 141 S CB -0.544 62.678 63.200 0.035 0.000 0.786 141 S HN 0.744 nan 8.310 nan 0.000 0.492 142 E N 0.472 120.707 120.200 0.058 0.000 2.502 142 E HA 0.198 4.548 4.350 0.001 0.000 0.194 142 E C 1.139 177.794 176.600 0.091 0.000 1.062 142 E CA 0.243 56.688 56.400 0.075 0.000 0.867 142 E CB -0.069 29.686 29.700 0.091 0.000 0.888 142 E HN 0.612 nan 8.360 nan 0.000 0.510 143 L N -0.143 121.108 121.223 0.047 0.000 2.701 143 L HA 0.261 4.602 4.340 0.001 0.000 0.238 143 L C 0.421 177.220 176.870 -0.120 0.000 1.106 143 L CA 0.029 54.861 54.840 -0.013 0.000 0.898 143 L CB 0.387 42.428 42.059 -0.031 0.000 1.188 143 L HN -0.021 nan 8.230 nan 0.000 0.508 144 L N -0.190 120.992 121.223 -0.069 0.000 2.319 144 L HA 0.558 4.899 4.340 0.001 0.000 0.267 144 L C -2.491 174.338 176.870 -0.069 0.000 1.011 144 L CA -1.980 52.811 54.840 -0.082 0.000 0.818 144 L CB 1.689 43.725 42.059 -0.038 0.000 1.316 144 L HN -0.282 nan 8.230 nan 0.000 0.432 145 P HA 0.155 nan 4.420 nan 0.000 0.279 145 P C 0.041 177.320 177.300 -0.035 0.000 1.252 145 P CA -0.478 62.590 63.100 -0.053 0.000 0.811 145 P CB 1.052 32.723 31.700 -0.049 0.000 1.035 146 E N 3.125 123.310 120.200 -0.026 0.000 2.086 146 E HA -0.207 4.143 4.350 0.001 0.000 0.200 146 E C -0.896 175.694 176.600 -0.017 0.000 1.012 146 E CA 2.599 58.989 56.400 -0.016 0.000 0.812 146 E CB -2.163 27.528 29.700 -0.015 0.000 0.743 146 E HN 0.375 nan 8.360 nan 0.000 0.453 147 P HA -0.159 nan 4.420 nan 0.000 0.218 147 P C 1.247 178.519 177.300 -0.046 0.000 1.146 147 P CA 1.276 64.358 63.100 -0.030 0.000 0.820 147 P CB 0.071 31.750 31.700 -0.035 0.000 0.778 148 V N -0.866 119.014 119.914 -0.056 0.000 2.492 148 V HA -0.084 4.037 4.120 0.001 0.000 0.241 148 V C 2.163 178.245 176.094 -0.019 0.000 1.041 148 V CA 1.318 63.566 62.300 -0.086 0.000 1.057 148 V CB -1.089 30.673 31.823 -0.103 0.000 0.711 148 V HN 0.051 nan 8.190 nan 0.000 0.468 149 N N 0.736 119.435 118.700 -0.002 0.000 2.060 149 N HA -0.250 4.491 4.740 0.001 0.000 0.195 149 N C 1.931 177.463 175.510 0.037 0.000 1.028 149 N CA 2.003 55.067 53.050 0.024 0.000 0.861 149 N CB -0.453 38.043 38.487 0.015 0.000 1.029 149 N HN 0.436 nan 8.380 nan 0.000 0.428 150 R N 1.094 121.609 120.500 0.025 0.000 2.122 150 R HA -0.095 4.246 4.340 0.001 0.000 0.236 150 R C 2.143 178.479 176.300 0.060 0.000 1.129 150 R CA 1.800 57.919 56.100 0.033 0.000 0.925 150 R CB -0.131 30.180 30.300 0.019 0.000 0.850 150 R HN 0.179 nan 8.270 nan 0.000 0.431 151 R N 0.112 120.654 120.500 0.071 0.000 2.152 151 R HA -0.074 4.267 4.340 0.001 0.000 0.232 151 R C 2.307 178.740 176.300 0.221 0.000 1.117 151 R CA 1.129 57.320 56.100 0.152 0.000 0.981 151 R CB -0.175 30.229 30.300 0.173 0.000 0.870 151 R HN 0.345 nan 8.270 nan 0.000 0.451 152 L N -0.267 121.068 121.223 0.187 0.000 2.095 152 L HA -0.079 4.262 4.340 0.001 0.000 0.204 152 L C 2.415 179.347 176.870 0.102 0.000 1.080 152 L CA 0.990 55.940 54.840 0.183 0.000 0.759 152 L CB -0.239 41.918 42.059 0.164 0.000 0.914 152 L HN 0.161 nan 8.230 nan 0.000 0.439 153 R N 0.355 120.901 120.500 0.077 0.000 2.119 153 R HA -0.197 4.144 4.340 0.001 0.000 0.246 153 R C 0.427 176.755 176.300 0.047 0.000 1.146 153 R CA 1.696 57.827 56.100 0.053 0.000 0.962 153 R CB -0.277 30.048 30.300 0.043 0.000 0.863 153 R HN 0.343 nan 8.270 nan 0.000 0.442 154 D N -0.266 120.167 120.400 0.056 0.000 2.856 154 D HA 0.045 4.686 4.640 0.001 0.000 0.242 154 D C 0.570 176.892 176.300 0.036 0.000 1.226 154 D CA 0.422 54.449 54.000 0.044 0.000 0.855 154 D CB 0.233 41.063 40.800 0.050 0.000 1.065 154 D HN 0.160 nan 8.370 nan 0.000 0.462 155 R N -0.482 120.035 120.500 0.029 0.000 2.504 155 R HA 0.086 4.426 4.340 0.001 0.000 0.341 155 R C 0.458 176.761 176.300 0.005 0.000 0.905 155 R CA -0.450 55.652 56.100 0.003 0.000 1.133 155 R CB 0.593 30.880 30.300 -0.022 0.000 1.704 155 R HN 0.110 nan 8.270 nan 0.000 0.503 156 L N 0.000 121.233 121.223 0.017 0.000 2.949 156 L HA 0.000 4.340 4.340 0.001 0.000 0.249 156 L CA 0.000 54.849 54.840 0.015 0.000 0.813 156 L CB 0.000 42.071 42.059 0.020 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502