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 2pv4_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXSEIDANYR ALAQQVADKV AGRVIALDRL PESLLTAYRS LCDELLADRD DATA SEQUENCE GRFTRAWDQL PDSASSLFER CVFHGFYLAN AWIQLSIVAR DISELQDTDE DATA SEQUENCE AIAEQEYSGL YVRVAEAALK ESVKKLKKAR TDRSXYNSXR EVXGI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.907 174.900 0.012 0.000 0.946 0 G CA 0.000 45.107 45.100 0.011 0.000 0.502 3 E N 1.026 121.230 120.200 0.007 0.000 2.051 3 E HA -0.115 4.235 4.350 0.001 0.000 0.192 3 E C 1.604 178.218 176.600 0.023 0.000 0.991 3 E CA 1.582 57.989 56.400 0.012 0.000 0.799 3 E CB -0.124 29.583 29.700 0.012 0.000 0.748 3 E HN 0.548 nan 8.360 nan 0.000 0.449 4 I N 2.244 122.830 120.570 0.027 0.000 2.226 4 I HA -0.249 3.922 4.170 0.001 0.000 0.245 4 I C 1.954 178.109 176.117 0.063 0.000 1.100 4 I CA 1.353 62.680 61.300 0.045 0.000 1.374 4 I CB -1.372 36.653 38.000 0.042 0.000 1.057 4 I HN 0.114 nan 8.210 nan 0.000 0.413 5 D N 0.962 121.378 120.400 0.027 0.000 2.144 5 D HA -0.076 4.564 4.640 0.001 0.000 0.200 5 D C 2.282 178.610 176.300 0.047 0.000 0.978 5 D CA 1.450 55.453 54.000 0.006 0.000 0.833 5 D CB -0.034 40.738 40.800 -0.047 0.000 0.961 5 D HN 0.309 nan 8.370 nan 0.000 0.470 6 A N 1.044 123.883 122.820 0.031 0.000 1.898 6 A HA -0.183 4.137 4.320 0.001 0.000 0.216 6 A C 1.997 179.604 177.584 0.039 0.000 1.181 6 A CA 1.236 53.288 52.037 0.025 0.000 0.620 6 A CB -0.422 18.583 19.000 0.008 0.000 0.819 6 A HN 0.099 nan 8.150 nan 0.000 0.442 7 N N -1.067 117.662 118.700 0.049 0.000 2.069 7 N HA -0.203 4.538 4.740 0.001 0.000 0.191 7 N C 1.565 177.111 175.510 0.061 0.000 1.031 7 N CA 1.792 54.868 53.050 0.043 0.000 0.852 7 N CB -0.756 37.758 38.487 0.046 0.000 1.018 7 N HN 0.645 nan 8.380 nan 0.000 0.423 8 Y N 2.078 122.357 120.300 -0.034 0.000 2.081 8 Y HA -0.190 4.360 4.550 0.001 0.000 0.280 8 Y C 2.314 178.160 175.900 -0.090 0.000 1.163 8 Y CA 1.784 59.855 58.100 -0.048 0.000 1.135 8 Y CB -0.191 38.248 38.460 -0.036 0.000 0.970 8 Y HN -0.014 nan 8.280 nan 0.000 0.498 9 R N -0.165 120.454 120.500 0.198 0.000 2.096 9 R HA -0.132 4.209 4.340 0.001 0.000 0.235 9 R C 2.522 178.780 176.300 -0.070 0.000 1.127 9 R CA 1.041 57.166 56.100 0.041 0.000 0.968 9 R CB -0.655 29.655 30.300 0.017 0.000 0.861 9 R HN 0.459 nan 8.270 nan 0.000 0.440 10 A N 1.391 124.182 122.820 -0.048 0.000 1.858 10 A HA -0.170 4.151 4.320 0.001 0.000 0.216 10 A C 2.083 179.611 177.584 -0.094 0.000 1.190 10 A CA 1.129 53.128 52.037 -0.064 0.000 0.617 10 A CB -0.514 18.463 19.000 -0.038 0.000 0.827 10 A HN 0.216 nan 8.150 nan 0.000 0.443 11 L N -0.212 120.945 121.223 -0.111 0.000 2.027 11 L HA -0.028 4.313 4.340 0.001 0.000 0.206 11 L C 2.709 179.470 176.870 -0.183 0.000 1.074 11 L CA 2.184 56.944 54.840 -0.132 0.000 0.745 11 L CB -1.012 40.968 42.059 -0.132 0.000 0.898 11 L HN 0.363 nan 8.230 nan 0.000 0.433 12 A N -1.016 121.635 122.820 -0.282 0.000 1.917 12 A HA -0.313 4.008 4.320 0.001 0.000 0.219 12 A C 2.290 179.736 177.584 -0.230 0.000 1.182 12 A CA 2.018 53.865 52.037 -0.317 0.000 0.633 12 A CB -0.728 17.988 19.000 -0.474 0.000 0.819 12 A HN 0.584 nan 8.150 nan 0.000 0.448 13 Q N -0.506 119.175 119.800 -0.199 0.000 2.172 13 Q HA -0.156 4.185 4.340 0.001 0.000 0.200 13 Q C 2.141 178.078 176.000 -0.106 0.000 0.964 13 Q CA 1.989 57.692 55.803 -0.166 0.000 0.855 13 Q CB -0.369 28.276 28.738 -0.155 0.000 0.918 13 Q HN 0.782 nan 8.270 nan 0.000 0.444 14 Q N -0.857 118.887 119.800 -0.093 0.000 2.084 14 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 14 Q C 1.821 177.788 176.000 -0.056 0.000 0.978 14 Q CA 1.843 57.606 55.803 -0.065 0.000 0.844 14 Q CB 0.031 28.733 28.738 -0.060 0.000 0.898 14 Q HN 0.347 nan 8.270 nan 0.000 0.426 15 V N 1.089 120.961 119.914 -0.070 0.000 2.295 15 V HA -0.281 3.840 4.120 0.001 0.000 0.246 15 V C 2.438 178.515 176.094 -0.029 0.000 1.049 15 V CA 1.779 64.050 62.300 -0.049 0.000 1.024 15 V CB -1.202 30.587 31.823 -0.056 0.000 0.648 15 V HN 0.550 nan 8.190 nan 0.000 0.447 16 A N 0.181 122.968 122.820 -0.054 0.000 1.892 16 A HA -0.307 4.014 4.320 0.001 0.000 0.218 16 A C 1.967 179.576 177.584 0.041 0.000 1.188 16 A CA 2.341 54.364 52.037 -0.023 0.000 0.631 16 A CB -0.760 18.189 19.000 -0.086 0.000 0.822 16 A HN 0.561 nan 8.150 nan 0.000 0.447 17 D N -0.703 119.717 120.400 0.033 0.000 2.144 17 D HA -0.106 4.535 4.640 0.001 0.000 0.199 17 D C 1.910 178.180 176.300 -0.051 0.000 0.984 17 D CA 1.479 55.475 54.000 -0.006 0.000 0.834 17 D CB -0.230 40.560 40.800 -0.017 0.000 0.955 17 D HN 0.343 nan 8.370 nan 0.000 0.465 18 K N 0.298 120.680 120.400 -0.029 0.000 2.057 18 K HA -0.058 4.262 4.320 0.001 0.000 0.207 18 K C 2.001 178.595 176.600 -0.010 0.000 1.049 18 K CA 0.460 56.733 56.287 -0.023 0.000 0.931 18 K CB -0.333 32.158 32.500 -0.016 0.000 0.714 18 K HN -0.036 nan 8.250 nan 0.000 0.440 19 V N 0.394 120.313 119.914 0.007 0.000 2.283 19 V HA -0.194 3.926 4.120 0.001 0.000 0.243 19 V C 2.201 178.302 176.094 0.012 0.000 1.039 19 V CA 1.936 64.253 62.300 0.028 0.000 1.016 19 V CB -0.770 31.076 31.823 0.038 0.000 0.650 19 V HN 0.397 nan 8.190 nan 0.000 0.449 20 A N 0.683 123.504 122.820 0.002 0.000 1.940 20 A HA -0.125 4.196 4.320 0.001 0.000 0.219 20 A C 2.351 179.911 177.584 -0.041 0.000 1.176 20 A CA 1.944 53.985 52.037 0.006 0.000 0.631 20 A CB -1.235 17.673 19.000 -0.154 0.000 0.814 20 A HN 0.565 nan 8.150 nan 0.000 0.446 21 G N -1.061 107.690 108.800 -0.082 0.000 2.498 21 G HA2 -0.189 3.771 3.960 0.001 0.000 0.219 21 G HA3 -0.189 3.771 3.960 0.001 0.000 0.219 21 G C 1.572 176.455 174.900 -0.030 0.000 1.119 21 G CA 1.010 46.066 45.100 -0.072 0.000 0.766 21 G HN 0.479 nan 8.290 nan 0.000 0.552 22 R N 0.196 120.691 120.500 -0.009 0.000 2.120 22 R HA -0.056 4.284 4.340 0.001 0.000 0.234 22 R C 2.546 178.849 176.300 0.006 0.000 1.123 22 R CA 1.842 57.944 56.100 0.004 0.000 0.975 22 R CB -0.258 30.054 30.300 0.020 0.000 0.866 22 R HN 0.436 nan 8.270 nan 0.000 0.446 23 V N -3.620 116.301 119.914 0.012 0.000 3.523 23 V HA 0.420 4.541 4.120 0.001 0.000 0.255 23 V C 0.726 176.829 176.094 0.015 0.000 1.226 23 V CA 0.052 62.361 62.300 0.015 0.000 1.092 23 V CB 0.182 32.015 31.823 0.017 0.000 0.817 23 V HN 0.047 nan 8.190 nan 0.000 0.458 24 I N 0.688 121.268 120.570 0.017 0.000 2.827 24 I HA 0.764 4.934 4.170 0.001 0.000 0.298 24 I C -0.092 176.006 176.117 -0.031 0.000 1.235 24 I CA -0.703 60.605 61.300 0.013 0.000 1.021 24 I CB 2.102 40.148 38.000 0.076 0.000 1.259 24 I HN 0.121 nan 8.210 nan 0.000 0.427 25 A N 6.933 129.732 122.820 -0.034 0.000 2.457 25 A HA 0.313 4.634 4.320 0.001 0.000 0.298 25 A C 0.898 178.429 177.584 -0.089 0.000 1.288 25 A CA -0.037 51.966 52.037 -0.057 0.000 0.956 25 A CB -0.286 18.691 19.000 -0.039 0.000 1.135 25 A HN 0.861 nan 8.150 nan 0.000 0.535 26 L N 1.195 122.324 121.223 -0.157 0.000 2.083 26 L HA -0.140 4.200 4.340 0.001 0.000 0.209 26 L C 1.319 178.092 176.870 -0.161 0.000 1.083 26 L CA 1.166 55.857 54.840 -0.247 0.000 0.752 26 L CB -0.163 41.655 42.059 -0.402 0.000 0.899 26 L HN 0.597 nan 8.230 nan 0.000 0.433 27 D N -0.272 120.061 120.400 -0.113 0.000 2.363 27 D HA -0.051 4.590 4.640 0.001 0.000 0.226 27 D C 1.749 178.019 176.300 -0.051 0.000 1.020 27 D CA 0.595 54.551 54.000 -0.074 0.000 0.892 27 D CB 0.139 40.902 40.800 -0.061 0.000 0.900 27 D HN 0.369 nan 8.370 nan 0.000 0.531 28 R N -0.259 120.212 120.500 -0.048 0.000 2.397 28 R HA 0.243 4.583 4.340 0.001 0.000 0.241 28 R C 0.724 177.012 176.300 -0.020 0.000 0.914 28 R CA -0.238 55.845 56.100 -0.029 0.000 1.071 28 R CB 0.831 31.116 30.300 -0.025 0.000 1.116 28 R HN 0.050 nan 8.270 nan 0.000 0.524 29 L N 2.670 123.878 121.223 -0.026 0.000 2.483 29 L HA 0.122 4.463 4.340 0.001 0.000 0.275 29 L C -1.867 175.008 176.870 0.009 0.000 1.220 29 L CA -1.761 53.081 54.840 0.002 0.000 0.833 29 L CB 0.061 42.124 42.059 0.006 0.000 1.102 29 L HN -0.213 nan 8.230 nan 0.000 0.490 30 P HA 0.007 nan 4.420 nan 0.000 0.264 30 P C 0.572 177.888 177.300 0.027 0.000 1.183 30 P CA 0.404 63.518 63.100 0.023 0.000 0.763 30 P CB 0.504 32.223 31.700 0.031 0.000 0.807 31 E N 2.244 122.455 120.200 0.018 0.000 2.187 31 E HA -0.284 4.066 4.350 0.001 0.000 0.199 31 E C 2.301 178.921 176.600 0.033 0.000 1.004 31 E CA 2.369 58.780 56.400 0.018 0.000 0.813 31 E CB -1.576 28.131 29.700 0.012 0.000 0.736 31 E HN 0.642 nan 8.360 nan 0.000 0.468 32 S N 0.488 116.213 115.700 0.041 0.000 2.353 32 S HA 0.009 4.479 4.470 0.001 0.000 0.222 32 S C 2.296 176.948 174.600 0.087 0.000 1.035 32 S CA 1.658 59.892 58.200 0.057 0.000 1.025 32 S CB -0.373 62.859 63.200 0.053 0.000 0.902 32 S HN 0.448 nan 8.310 nan 0.000 0.440 33 L N -0.037 121.246 121.223 0.099 0.000 2.141 33 L HA -0.039 4.302 4.340 0.001 0.000 0.209 33 L C 2.525 179.497 176.870 0.169 0.000 1.094 33 L CA 0.595 55.536 54.840 0.169 0.000 0.763 33 L CB -0.361 41.804 42.059 0.178 0.000 0.908 33 L HN 0.436 nan 8.230 nan 0.000 0.437 34 L N -0.597 120.672 121.223 0.076 0.000 2.093 34 L HA -0.145 4.196 4.340 0.001 0.000 0.208 34 L C 2.425 179.328 176.870 0.055 0.000 1.085 34 L CA 1.921 56.773 54.840 0.021 0.000 0.755 34 L CB -0.648 41.401 42.059 -0.016 0.000 0.904 34 L HN 0.083 nan 8.230 nan 0.000 0.435 35 T N -0.279 114.308 114.554 0.054 0.000 2.746 35 T HA -0.136 4.215 4.350 0.001 0.000 0.267 35 T C 1.881 176.618 174.700 0.061 0.000 1.039 35 T CA 1.272 63.398 62.100 0.043 0.000 1.142 35 T CB -0.384 68.508 68.868 0.041 0.000 0.866 35 T HN 0.526 nan 8.240 nan 0.000 0.444 36 A N 0.364 123.255 122.820 0.119 0.000 1.933 36 A HA -0.087 4.233 4.320 0.001 0.000 0.218 36 A C 2.063 179.739 177.584 0.152 0.000 1.175 36 A CA 1.514 53.653 52.037 0.169 0.000 0.628 36 A CB -0.935 18.214 19.000 0.249 0.000 0.814 36 A HN 0.622 nan 8.150 nan 0.000 0.444 37 Y N 0.624 120.875 120.300 -0.081 0.000 2.145 37 Y HA -0.193 4.358 4.550 0.001 0.000 0.286 37 Y C 2.438 178.160 175.900 -0.297 0.000 1.145 37 Y CA 2.060 59.882 58.100 -0.463 0.000 1.148 37 Y CB -0.331 37.568 38.460 -0.935 0.000 0.981 37 Y HN 0.254 nan 8.280 nan 0.000 0.507 38 R N -0.354 119.994 120.500 -0.254 0.000 2.096 38 R HA -0.120 4.221 4.340 0.001 0.000 0.235 38 R C 2.377 178.532 176.300 -0.242 0.000 1.127 38 R CA 1.604 57.523 56.100 -0.303 0.000 0.968 38 R CB -0.383 29.844 30.300 -0.121 0.000 0.861 38 R HN 0.295 nan 8.270 nan 0.000 0.440 39 S N 1.222 116.844 115.700 -0.130 0.000 2.368 39 S HA -0.112 4.359 4.470 0.001 0.000 0.224 39 S C 1.814 176.360 174.600 -0.089 0.000 1.029 39 S CA 0.801 58.954 58.200 -0.079 0.000 0.988 39 S CB -0.218 62.977 63.200 -0.008 0.000 0.838 39 S HN 0.150 nan 8.310 nan 0.000 0.462 40 L N 1.668 122.838 121.223 -0.089 0.000 2.046 40 L HA -0.045 4.296 4.340 0.001 0.000 0.208 40 L C 2.270 179.028 176.870 -0.186 0.000 1.077 40 L CA 1.528 56.325 54.840 -0.072 0.000 0.747 40 L CB -0.963 41.109 42.059 0.022 0.000 0.896 40 L HN 0.322 nan 8.230 nan 0.000 0.432 41 C N -0.185 118.906 119.300 -0.349 0.000 2.429 41 C HA -0.144 4.317 4.460 0.001 0.000 0.277 41 C C 2.368 177.191 174.990 -0.279 0.000 1.262 41 C CA 0.796 59.568 59.018 -0.410 0.000 1.733 41 C CB -1.106 26.254 27.740 -0.633 0.000 2.010 41 C HN 0.582 nan 8.230 nan 0.000 0.483 42 D N 0.389 120.655 120.400 -0.224 0.000 2.123 42 D HA -0.136 4.505 4.640 0.001 0.000 0.196 42 D C 2.075 178.313 176.300 -0.103 0.000 0.992 42 D CA 1.545 55.455 54.000 -0.150 0.000 0.833 42 D CB -0.474 40.257 40.800 -0.116 0.000 0.954 42 D HN 0.561 nan 8.370 nan 0.000 0.455 43 E N 0.453 120.603 120.200 -0.083 0.000 2.047 43 E HA -0.055 4.296 4.350 0.001 0.000 0.191 43 E C 2.194 178.788 176.600 -0.010 0.000 0.987 43 E CA 0.685 57.065 56.400 -0.033 0.000 0.799 43 E CB -0.336 29.356 29.700 -0.012 0.000 0.752 43 E HN 0.216 nan 8.360 nan 0.000 0.449 44 L N 0.160 121.358 121.223 -0.041 0.000 2.141 44 L HA -0.100 4.241 4.340 0.001 0.000 0.209 44 L C 2.529 179.437 176.870 0.063 0.000 1.094 44 L CA 0.603 55.452 54.840 0.016 0.000 0.763 44 L CB -0.333 41.642 42.059 -0.140 0.000 0.908 44 L HN 0.234 nan 8.230 nan 0.000 0.437 45 L N -0.357 120.802 121.223 -0.107 0.000 2.056 45 L HA -0.190 4.151 4.340 0.001 0.000 0.207 45 L C 2.856 179.713 176.870 -0.022 0.000 1.078 45 L CA 1.176 55.904 54.840 -0.188 0.000 0.749 45 L CB -0.476 41.435 42.059 -0.247 0.000 0.901 45 L HN 0.250 nan 8.230 nan 0.000 0.433 46 A N -0.878 121.936 122.820 -0.010 0.000 1.940 46 A HA -0.287 4.033 4.320 0.001 0.000 0.219 46 A C 1.121 178.747 177.584 0.070 0.000 1.176 46 A CA 1.489 53.535 52.037 0.015 0.000 0.631 46 A CB -0.484 18.517 19.000 0.002 0.000 0.814 46 A HN 0.596 nan 8.150 nan 0.000 0.446 47 D N -2.157 118.315 120.400 0.119 0.000 2.689 47 D HA -0.189 4.452 4.640 0.001 0.000 0.237 47 D C 0.879 177.247 176.300 0.114 0.000 1.148 47 D CA 1.013 55.114 54.000 0.170 0.000 0.656 47 D CB -1.010 39.940 40.800 0.251 0.000 1.050 47 D HN 0.595 nan 8.370 nan 0.000 0.426 48 R N -0.168 120.381 120.500 0.081 0.000 2.091 48 R HA -0.140 4.201 4.340 0.001 0.000 0.238 48 R C 1.541 177.877 176.300 0.059 0.000 1.136 48 R CA 1.667 57.800 56.100 0.055 0.000 0.959 48 R CB -0.122 30.201 30.300 0.040 0.000 0.856 48 R HN 0.222 nan 8.270 nan 0.000 0.437 49 D N -1.309 119.134 120.400 0.072 0.000 2.349 49 D HA 0.063 4.704 4.640 0.001 0.000 0.224 49 D C 0.749 177.094 176.300 0.074 0.000 1.029 49 D CA 0.841 54.881 54.000 0.067 0.000 0.879 49 D CB 0.328 41.170 40.800 0.070 0.000 0.906 49 D HN 0.370 nan 8.370 nan 0.000 0.528 50 G N 1.028 109.883 108.800 0.091 0.000 2.155 50 G HA2 -0.423 3.537 3.960 0.001 0.000 0.257 50 G HA3 -0.423 3.537 3.960 0.001 0.000 0.257 50 G C 1.385 176.345 174.900 0.100 0.000 0.983 50 G CA 0.833 45.989 45.100 0.093 0.000 0.676 50 G HN 0.349 nan 8.290 nan 0.000 0.528 51 R N 0.042 120.613 120.500 0.119 0.000 2.083 51 R HA 0.013 4.354 4.340 0.001 0.000 0.237 51 R C 2.080 178.435 176.300 0.093 0.000 1.137 51 R CA 2.516 58.679 56.100 0.105 0.000 0.951 51 R CB -0.922 29.455 30.300 0.128 0.000 0.851 51 R HN 0.621 nan 8.270 nan 0.000 0.434 52 F N 0.790 120.742 119.950 0.004 0.000 2.102 52 F HA -0.163 4.364 4.527 0.001 0.000 0.298 52 F C 1.976 177.788 175.800 0.020 0.000 1.105 52 F CA 2.286 60.238 58.000 -0.079 0.000 1.239 52 F CB -0.809 38.057 39.000 -0.222 0.000 0.991 52 F HN 0.053 nan 8.300 nan 0.000 0.474 53 T N 0.573 115.186 114.554 0.099 0.000 2.665 53 T HA -0.306 4.045 4.350 0.001 0.000 0.268 53 T C 2.305 177.014 174.700 0.016 0.000 1.035 53 T CA 2.559 64.700 62.100 0.069 0.000 1.151 53 T CB -0.791 68.144 68.868 0.112 0.000 0.862 53 T HN 0.436 nan 8.240 nan 0.000 0.438 54 R N 1.218 121.720 120.500 0.002 0.000 2.097 54 R HA 0.098 4.439 4.340 0.001 0.000 0.236 54 R C 2.708 178.973 176.300 -0.059 0.000 1.135 54 R CA 2.261 58.352 56.100 -0.014 0.000 0.934 54 R CB -1.609 28.689 30.300 -0.004 0.000 0.846 54 R HN 0.542 nan 8.270 nan 0.000 0.431 55 A N -0.307 122.449 122.820 -0.106 0.000 1.917 55 A HA -0.197 4.123 4.320 0.001 0.000 0.219 55 A C 2.334 179.825 177.584 -0.154 0.000 1.182 55 A CA 1.674 53.632 52.037 -0.131 0.000 0.633 55 A CB -0.914 17.996 19.000 -0.151 0.000 0.819 55 A HN 0.841 nan 8.150 nan 0.000 0.448 56 W N 1.029 122.065 121.300 -0.441 0.000 2.355 56 W HA -0.172 4.488 4.660 0.001 0.000 0.309 56 W C 1.115 177.523 176.519 -0.185 0.000 1.206 56 W CA 1.962 59.083 57.345 -0.374 0.000 1.284 56 W CB -0.302 28.859 29.460 -0.500 0.000 1.145 56 W HN 0.411 nan 8.180 nan 0.000 0.502 57 D N 0.125 120.483 120.400 -0.070 0.000 2.144 57 D HA -0.209 4.431 4.640 0.001 0.000 0.199 57 D C 2.069 178.267 176.300 -0.171 0.000 0.984 57 D CA 1.455 55.390 54.000 -0.107 0.000 0.834 57 D CB -0.640 40.162 40.800 0.004 0.000 0.955 57 D HN 0.392 nan 8.370 nan 0.000 0.465 58 Q N -0.205 119.505 119.800 -0.149 0.000 2.437 58 Q HA 0.024 4.365 4.340 0.001 0.000 0.210 58 Q C 0.548 176.436 176.000 -0.186 0.000 0.972 58 Q CA 0.077 55.798 55.803 -0.137 0.000 0.903 58 Q CB 0.203 28.884 28.738 -0.096 0.000 0.967 58 Q HN 0.310 nan 8.270 nan 0.000 0.486 59 L N 2.803 123.852 121.223 -0.289 0.000 2.461 59 L HA 0.098 4.439 4.340 0.001 0.000 0.272 59 L C -1.809 174.890 176.870 -0.285 0.000 1.197 59 L CA -1.635 53.011 54.840 -0.324 0.000 0.836 59 L CB -0.131 41.610 42.059 -0.530 0.000 1.105 59 L HN 0.019 nan 8.230 nan 0.000 0.477 60 P HA 0.024 nan 4.420 nan 0.000 0.269 60 P C -0.460 176.702 177.300 -0.229 0.000 1.209 60 P CA -0.196 62.791 63.100 -0.189 0.000 0.776 60 P CB 0.735 32.348 31.700 -0.144 0.000 0.876 61 D N 0.400 120.688 120.400 -0.187 0.000 2.218 61 D HA -0.148 4.492 4.640 0.001 0.000 0.204 61 D C 1.979 178.179 176.300 -0.166 0.000 0.976 61 D CA 1.675 55.565 54.000 -0.182 0.000 0.853 61 D CB -0.169 40.556 40.800 -0.126 0.000 0.939 61 D HN 0.395 nan 8.370 nan 0.000 0.481 62 S N -0.065 115.547 115.700 -0.146 0.000 2.400 62 S HA -0.154 4.317 4.470 0.001 0.000 0.232 62 S C 2.031 176.535 174.600 -0.160 0.000 1.025 62 S CA 0.997 59.117 58.200 -0.134 0.000 0.993 62 S CB -0.267 62.866 63.200 -0.111 0.000 0.808 62 S HN 0.275 nan 8.310 nan 0.000 0.478 63 A N 2.226 124.929 122.820 -0.196 0.000 1.887 63 A HA 0.139 4.460 4.320 0.001 0.000 0.212 63 A C 2.456 179.860 177.584 -0.299 0.000 1.198 63 A CA 1.277 53.177 52.037 -0.228 0.000 0.628 63 A CB -1.073 17.782 19.000 -0.241 0.000 0.847 63 A HN 0.728 nan 8.150 nan 0.000 0.449 64 S N 0.824 116.272 115.700 -0.420 0.000 2.419 64 S HA -0.144 4.327 4.470 0.001 0.000 0.233 64 S C 1.899 176.397 174.600 -0.171 0.000 1.016 64 S CA 1.653 59.493 58.200 -0.599 0.000 0.974 64 S CB -0.764 61.874 63.200 -0.935 0.000 0.786 64 S HN 0.851 nan 8.310 nan 0.000 0.492 65 S N 1.462 117.076 115.700 -0.143 0.000 2.562 65 S HA 0.233 4.704 4.470 0.001 0.000 0.221 65 S C 1.653 176.195 174.600 -0.097 0.000 0.975 65 S CA 0.102 58.265 58.200 -0.062 0.000 0.918 65 S CB -0.732 62.421 63.200 -0.078 0.000 0.772 65 S HN 0.512 nan 8.310 nan 0.000 0.531 66 L N -0.662 120.443 121.223 -0.197 0.000 2.027 66 L HA 0.166 4.507 4.340 0.001 0.000 0.206 66 L C 0.164 176.636 176.870 -0.664 0.000 1.074 66 L CA 0.986 55.547 54.840 -0.464 0.000 0.745 66 L CB -0.242 41.444 42.059 -0.622 0.000 0.898 66 L HN 0.296 nan 8.230 nan 0.000 0.433 67 F N -1.624 118.429 119.950 0.171 0.000 2.613 67 F HA 0.342 4.869 4.527 0.001 0.000 0.314 67 F C 0.242 176.201 175.800 0.265 0.000 1.075 67 F CA -1.457 56.653 58.000 0.185 0.000 0.945 67 F CB 0.961 40.065 39.000 0.172 0.000 1.310 67 F HN -0.211 nan 8.300 nan 0.000 0.467 68 E N 1.098 121.528 120.200 0.384 0.000 2.398 68 E HA 0.093 4.443 4.350 0.001 0.000 0.263 68 E C 1.039 177.755 176.600 0.193 0.000 1.046 68 E CA -0.225 56.331 56.400 0.261 0.000 0.908 68 E CB 0.949 30.734 29.700 0.140 0.000 0.963 68 E HN 0.556 nan 8.360 nan 0.000 0.431 69 R N 1.786 122.277 120.500 -0.015 0.000 2.113 69 R HA -0.236 4.104 4.340 0.001 0.000 0.244 69 R C 2.212 178.396 176.300 -0.193 0.000 1.142 69 R CA 2.483 58.278 56.100 -0.508 0.000 0.953 69 R CB -0.525 29.430 30.300 -0.576 0.000 0.860 69 R HN 0.844 nan 8.270 nan 0.000 0.438 70 C N -1.439 117.659 119.300 -0.338 0.000 2.432 70 C HA 0.098 4.559 4.460 0.001 0.000 0.280 70 C C 2.515 177.323 174.990 -0.305 0.000 1.353 70 C CA -0.033 58.539 59.018 -0.744 0.000 1.766 70 C CB -0.893 26.111 27.740 -1.228 0.000 1.924 70 C HN 0.265 nan 8.230 nan 0.000 0.509 71 V N 0.689 120.541 119.914 -0.104 0.000 2.270 71 V HA -0.148 3.972 4.120 0.001 0.000 0.245 71 V C 2.418 178.572 176.094 0.101 0.000 1.043 71 V CA 2.404 64.701 62.300 -0.006 0.000 1.014 71 V CB -1.047 30.808 31.823 0.052 0.000 0.645 71 V HN 0.533 nan 8.190 nan 0.000 0.447 72 F N 0.612 120.630 119.950 0.114 0.000 2.134 72 F HA -0.200 4.327 4.527 0.001 0.000 0.299 72 F C 2.367 178.383 175.800 0.360 0.000 1.097 72 F CA 2.172 60.338 58.000 0.277 0.000 1.264 72 F CB -0.676 38.624 39.000 0.499 0.000 1.001 72 F HN 0.282 nan 8.300 nan 0.000 0.479 73 H N -0.856 118.168 119.070 -0.077 0.000 2.289 73 H HA -0.147 4.409 4.556 0.001 0.000 0.296 73 H C 2.502 177.646 175.328 -0.307 0.000 1.091 73 H CA 1.112 56.851 56.048 -0.515 0.000 1.274 73 H CB -0.698 28.637 29.762 -0.712 0.000 1.364 73 H HN 0.399 nan 8.280 nan 0.000 0.490 74 G N -0.117 108.614 108.800 -0.114 0.000 2.469 74 G HA2 -0.344 3.617 3.960 0.001 0.000 0.219 74 G HA3 -0.344 3.617 3.960 0.001 0.000 0.219 74 G C 1.581 176.454 174.900 -0.046 0.000 1.150 74 G CA 0.851 45.873 45.100 -0.131 0.000 0.763 74 G HN 0.503 nan 8.290 nan 0.000 0.561 75 F N 0.473 120.337 119.950 -0.144 0.000 2.134 75 F HA -0.109 4.419 4.527 0.001 0.000 0.299 75 F C 2.351 178.099 175.800 -0.087 0.000 1.097 75 F CA 1.551 59.483 58.000 -0.113 0.000 1.264 75 F CB -0.410 38.525 39.000 -0.107 0.000 1.001 75 F HN 0.228 nan 8.300 nan 0.000 0.479 76 Y N 0.596 120.752 120.300 -0.240 0.000 2.128 76 Y HA -0.216 4.335 4.550 0.001 0.000 0.284 76 Y C 1.926 177.738 175.900 -0.148 0.000 1.154 76 Y CA 1.636 59.590 58.100 -0.243 0.000 1.149 76 Y CB -1.019 37.311 38.460 -0.216 0.000 0.976 76 Y HN 0.096 nan 8.280 nan 0.000 0.505 77 L N 0.784 121.728 121.223 -0.466 0.000 2.013 77 L HA -0.237 4.104 4.340 0.001 0.000 0.212 77 L C 2.793 179.532 176.870 -0.219 0.000 1.073 77 L CA 2.223 56.782 54.840 -0.469 0.000 0.753 77 L CB -1.712 40.130 42.059 -0.361 0.000 0.890 77 L HN 0.412 nan 8.230 nan 0.000 0.432 78 A N -0.922 121.820 122.820 -0.129 0.000 1.873 78 A HA -0.174 4.147 4.320 0.001 0.000 0.215 78 A C 2.150 179.749 177.584 0.025 0.000 1.186 78 A CA 1.630 53.692 52.037 0.042 0.000 0.616 78 A CB -0.566 18.429 19.000 -0.009 0.000 0.823 78 A HN 0.524 nan 8.150 nan 0.000 0.442 79 N N 0.452 119.046 118.700 -0.176 0.000 2.166 79 N HA -0.124 4.617 4.740 0.001 0.000 0.186 79 N C 1.959 177.433 175.510 -0.060 0.000 1.019 79 N CA 1.366 54.322 53.050 -0.156 0.000 0.856 79 N CB -0.375 37.947 38.487 -0.275 0.000 0.993 79 N HN 0.474 nan 8.380 nan 0.000 0.426 80 A N 0.507 123.282 122.820 -0.075 0.000 1.902 80 A HA -0.174 4.147 4.320 0.001 0.000 0.217 80 A C 2.090 179.678 177.584 0.006 0.000 1.181 80 A CA 1.256 53.261 52.037 -0.053 0.000 0.623 80 A CB -1.059 17.797 19.000 -0.239 0.000 0.818 80 A HN 0.553 nan 8.150 nan 0.000 0.443 81 W N 0.601 121.834 121.300 -0.112 0.000 2.381 81 W HA -0.100 4.561 4.660 0.001 0.000 0.301 81 W C 1.710 178.207 176.519 -0.038 0.000 1.205 81 W CA 1.609 58.931 57.345 -0.039 0.000 1.285 81 W CB -0.276 29.235 29.460 0.085 0.000 1.133 81 W HN 0.282 nan 8.180 nan 0.000 0.521 82 I N 0.640 121.079 120.570 -0.219 0.000 2.163 82 I HA -0.375 3.796 4.170 0.001 0.000 0.243 82 I C 2.636 178.548 176.117 -0.341 0.000 1.085 82 I CA 2.143 63.185 61.300 -0.430 0.000 1.347 82 I CB -0.839 37.042 38.000 -0.199 0.000 1.044 82 I HN 0.133 nan 8.210 nan 0.000 0.408 83 Q N 1.018 120.702 119.800 -0.195 0.000 2.061 83 Q HA -0.267 4.074 4.340 0.001 0.000 0.204 83 Q C 2.273 178.160 176.000 -0.189 0.000 0.984 83 Q CA 1.916 57.630 55.803 -0.148 0.000 0.846 83 Q CB -0.214 28.484 28.738 -0.066 0.000 0.902 83 Q HN 0.414 nan 8.270 nan 0.000 0.421 84 L N 0.350 121.455 121.223 -0.197 0.000 2.017 84 L HA -0.134 4.207 4.340 0.001 0.000 0.208 84 L C 2.212 178.888 176.870 -0.324 0.000 1.073 84 L CA 2.119 56.819 54.840 -0.233 0.000 0.745 84 L CB -0.832 41.134 42.059 -0.155 0.000 0.894 84 L HN 0.185 nan 8.230 nan 0.000 0.432 85 S N -0.156 115.291 115.700 -0.422 0.000 2.380 85 S HA -0.240 4.231 4.470 0.001 0.000 0.229 85 S C 1.948 176.359 174.600 -0.315 0.000 1.043 85 S CA 2.132 60.060 58.200 -0.452 0.000 1.038 85 S CB -0.574 62.162 63.200 -0.774 0.000 0.872 85 S HN 0.527 nan 8.310 nan 0.000 0.456 86 I N 1.044 121.443 120.570 -0.284 0.000 2.353 86 I HA -0.111 4.059 4.170 0.001 0.000 0.248 86 I C 2.203 178.221 176.117 -0.166 0.000 1.119 86 I CA 1.021 62.200 61.300 -0.201 0.000 1.417 86 I CB -0.223 37.675 38.000 -0.170 0.000 1.078 86 I HN 0.292 nan 8.210 nan 0.000 0.421 87 V N -1.698 118.105 119.914 -0.185 0.000 3.307 87 V HA 0.371 4.492 4.120 0.001 0.000 0.253 87 V C 1.199 177.174 176.094 -0.198 0.000 1.149 87 V CA 0.103 62.309 62.300 -0.157 0.000 1.112 87 V CB -0.827 30.916 31.823 -0.133 0.000 0.777 87 V HN 0.149 nan 8.190 nan 0.000 0.464 88 A N 1.525 124.161 122.820 -0.306 0.000 2.272 88 A HA 0.749 5.070 4.320 0.001 0.000 0.275 88 A C 0.390 177.875 177.584 -0.164 0.000 1.096 88 A CA -0.567 51.232 52.037 -0.396 0.000 0.822 88 A CB 0.438 19.003 19.000 -0.725 0.000 1.088 88 A HN 0.462 nan 8.150 nan 0.000 0.495 89 R N -0.267 120.205 120.500 -0.046 0.000 2.797 89 R HA 0.364 4.705 4.340 0.001 0.000 0.251 89 R C -0.534 175.765 176.300 -0.001 0.000 1.107 89 R CA -0.883 55.208 56.100 -0.015 0.000 1.084 89 R CB 0.114 30.411 30.300 -0.006 0.000 1.205 89 R HN 0.735 nan 8.270 nan 0.000 0.515 90 D N -0.079 120.311 120.400 -0.017 0.000 2.450 90 D HA 0.140 4.780 4.640 0.001 0.000 0.247 90 D C 1.869 178.158 176.300 -0.017 0.000 1.162 90 D CA 0.522 54.516 54.000 -0.009 0.000 0.879 90 D CB 0.598 41.389 40.800 -0.013 0.000 1.163 90 D HN 0.421 nan 8.370 nan 0.000 0.472 91 I N 2.081 122.658 120.570 0.012 0.000 2.423 91 I HA -0.021 4.150 4.170 0.001 0.000 0.254 91 I C 2.860 178.973 176.117 -0.008 0.000 1.151 91 I CA 2.529 63.834 61.300 0.007 0.000 1.421 91 I CB -1.842 36.197 38.000 0.064 0.000 1.079 91 I HN 0.830 nan 8.210 nan 0.000 0.431 92 S N -0.048 115.651 115.700 -0.001 0.000 2.368 92 S HA -0.251 4.220 4.470 0.001 0.000 0.225 92 S C 2.099 176.689 174.600 -0.017 0.000 1.030 92 S CA 1.542 59.741 58.200 -0.001 0.000 0.999 92 S CB -0.538 62.664 63.200 0.002 0.000 0.844 92 S HN 0.811 nan 8.310 nan 0.000 0.459 93 E N 0.640 120.820 120.200 -0.033 0.000 2.072 93 E HA -0.031 4.319 4.350 0.001 0.000 0.191 93 E C 2.000 178.549 176.600 -0.084 0.000 0.985 93 E CA 0.800 57.172 56.400 -0.046 0.000 0.801 93 E CB -0.307 29.366 29.700 -0.046 0.000 0.750 93 E HN 0.596 nan 8.360 nan 0.000 0.452 94 L N 0.844 121.970 121.223 -0.162 0.000 2.013 94 L HA -0.332 4.009 4.340 0.001 0.000 0.212 94 L C 3.089 179.897 176.870 -0.103 0.000 1.073 94 L CA 2.142 56.776 54.840 -0.343 0.000 0.753 94 L CB -1.090 40.542 42.059 -0.712 0.000 0.890 94 L HN 0.256 nan 8.230 nan 0.000 0.432 95 Q N -0.020 119.777 119.800 -0.006 0.000 2.084 95 Q HA -0.304 4.037 4.340 0.001 0.000 0.202 95 Q C 1.796 177.820 176.000 0.041 0.000 0.978 95 Q CA 2.018 57.860 55.803 0.064 0.000 0.844 95 Q CB -1.107 27.662 28.738 0.052 0.000 0.898 95 Q HN 0.583 nan 8.270 nan 0.000 0.426 96 D N 0.481 120.888 120.400 0.012 0.000 2.158 96 D HA -0.125 4.515 4.640 0.001 0.000 0.197 96 D C 1.487 177.797 176.300 0.017 0.000 0.995 96 D CA 2.316 56.322 54.000 0.010 0.000 0.846 96 D CB -0.091 40.708 40.800 -0.001 0.000 0.941 96 D HN 0.616 nan 8.370 nan 0.000 0.456 97 T N -2.261 112.305 114.554 0.019 0.000 3.266 97 T HA 0.096 4.446 4.350 0.001 0.000 0.278 97 T C 0.835 175.571 174.700 0.060 0.000 1.010 97 T CA -0.028 62.088 62.100 0.028 0.000 0.909 97 T CB 0.145 69.022 68.868 0.014 0.000 1.122 97 T HN 0.122 nan 8.240 nan 0.000 0.536 98 D N 1.175 121.624 120.400 0.082 0.000 2.363 98 D HA -0.090 4.550 4.640 0.001 0.000 0.220 98 D C 1.334 177.672 176.300 0.063 0.000 0.994 98 D CA 0.278 54.352 54.000 0.124 0.000 0.890 98 D CB 0.121 41.018 40.800 0.161 0.000 0.906 98 D HN 0.404 nan 8.370 nan 0.000 0.530 99 E N 0.644 120.869 120.200 0.042 0.000 2.047 99 E HA -0.092 4.258 4.350 0.001 0.000 0.191 99 E C 2.008 178.623 176.600 0.024 0.000 0.987 99 E CA 1.342 57.757 56.400 0.025 0.000 0.799 99 E CB -0.058 29.653 29.700 0.019 0.000 0.752 99 E HN 0.461 nan 8.360 nan 0.000 0.449 100 A N 0.652 123.490 122.820 0.031 0.000 1.975 100 A HA 0.087 4.408 4.320 0.001 0.000 0.215 100 A C 1.286 178.892 177.584 0.038 0.000 1.170 100 A CA 0.376 52.430 52.037 0.028 0.000 0.656 100 A CB 0.233 19.248 19.000 0.024 0.000 0.821 100 A HN 0.096 nan 8.150 nan 0.000 0.449 101 I N 0.200 120.808 120.570 0.063 0.000 2.476 101 I HA 0.457 4.627 4.170 0.001 0.000 0.281 101 I C 0.167 176.360 176.117 0.127 0.000 1.040 101 I CA -0.680 60.676 61.300 0.094 0.000 1.094 101 I CB 1.614 39.692 38.000 0.130 0.000 1.219 101 I HN 0.160 nan 8.210 nan 0.000 0.450 102 A N 4.691 127.521 122.820 0.016 0.000 2.425 102 A HA 0.147 4.468 4.320 0.001 0.000 0.242 102 A C 1.405 178.755 177.584 -0.390 0.000 1.077 102 A CA -0.081 51.902 52.037 -0.091 0.000 0.781 102 A CB 0.559 19.497 19.000 -0.103 0.000 1.020 102 A HN 0.835 nan 8.150 nan 0.000 0.494 103 E N 0.648 120.535 120.200 -0.522 0.000 2.085 103 E HA -0.260 4.091 4.350 0.001 0.000 0.194 103 E C 1.860 177.962 176.600 -0.831 0.000 0.994 103 E CA 2.033 57.787 56.400 -1.078 0.000 0.801 103 E CB -0.161 29.282 29.700 -0.427 0.000 0.743 103 E HN 0.854 nan 8.360 nan 0.000 0.453 104 Q N -0.237 119.311 119.800 -0.420 0.000 2.112 104 Q HA -0.204 4.136 4.340 0.001 0.000 0.206 104 Q C 1.836 177.673 176.000 -0.272 0.000 0.987 104 Q CA 1.840 57.480 55.803 -0.271 0.000 0.858 104 Q CB 0.140 28.782 28.738 -0.161 0.000 0.905 104 Q HN 0.189 nan 8.270 nan 0.000 0.420 105 E N -0.165 119.863 120.200 -0.286 0.000 2.021 105 E HA -0.157 4.194 4.350 0.001 0.000 0.189 105 E C 1.944 178.437 176.600 -0.179 0.000 0.980 105 E CA 1.434 57.730 56.400 -0.173 0.000 0.803 105 E CB -0.905 28.739 29.700 -0.092 0.000 0.766 105 E HN 0.651 nan 8.360 nan 0.000 0.449 106 Y N 1.572 121.772 120.300 -0.167 0.000 2.333 106 Y HA -0.081 4.469 4.550 0.001 0.000 0.290 106 Y C 2.281 177.875 175.900 -0.510 0.000 1.144 106 Y CA 1.199 59.108 58.100 -0.320 0.000 1.228 106 Y CB -1.154 37.073 38.460 -0.389 0.000 0.985 106 Y HN 0.023 nan 8.280 nan 0.000 0.542 107 S N 0.184 115.631 115.700 -0.422 0.000 2.387 107 S HA -0.013 4.458 4.470 0.001 0.000 0.226 107 S C 2.269 176.833 174.600 -0.059 0.000 1.026 107 S CA 0.621 58.686 58.200 -0.225 0.000 0.972 107 S CB -1.301 61.782 63.200 -0.196 0.000 0.814 107 S HN 0.603 nan 8.310 nan 0.000 0.477 108 G N 2.234 110.989 108.800 -0.074 0.000 2.446 108 G HA2 -0.171 3.789 3.960 0.001 0.000 0.217 108 G HA3 -0.171 3.789 3.960 0.001 0.000 0.217 108 G C 1.383 176.323 174.900 0.066 0.000 1.168 108 G CA 1.115 46.215 45.100 -0.001 0.000 0.771 108 G HN 0.506 nan 8.290 nan 0.000 0.551 109 L N -0.732 120.538 121.223 0.078 0.000 2.083 109 L HA -0.020 4.320 4.340 0.001 0.000 0.209 109 L C 2.550 179.594 176.870 0.290 0.000 1.083 109 L CA 1.503 56.440 54.840 0.161 0.000 0.752 109 L CB -0.598 41.565 42.059 0.173 0.000 0.899 109 L HN 0.242 nan 8.230 nan 0.000 0.433 110 Y N -0.836 119.515 120.300 0.085 0.000 2.200 110 Y HA -0.134 4.417 4.550 0.001 0.000 0.290 110 Y C 2.665 178.605 175.900 0.067 0.000 1.137 110 Y CA 1.148 59.295 58.100 0.078 0.000 1.163 110 Y CB -1.167 37.354 38.460 0.102 0.000 0.988 110 Y HN 0.009 nan 8.280 nan 0.000 0.518 111 V N 0.401 120.458 119.914 0.238 0.000 2.287 111 V HA -0.302 3.818 4.120 0.001 0.000 0.248 111 V C 2.518 178.695 176.094 0.139 0.000 1.053 111 V CA 1.868 64.259 62.300 0.152 0.000 1.027 111 V CB -0.462 31.428 31.823 0.111 0.000 0.646 111 V HN 0.293 nan 8.190 nan 0.000 0.447 112 R N -0.153 120.427 120.500 0.133 0.000 2.081 112 R HA -0.102 4.238 4.340 0.001 0.000 0.235 112 R C 2.254 178.622 176.300 0.113 0.000 1.131 112 R CA 1.304 57.475 56.100 0.117 0.000 0.960 112 R CB -1.088 29.273 30.300 0.101 0.000 0.856 112 R HN 0.466 nan 8.270 nan 0.000 0.436 113 V N 1.394 121.375 119.914 0.111 0.000 2.343 113 V HA -0.222 3.899 4.120 0.001 0.000 0.247 113 V C 2.599 178.732 176.094 0.066 0.000 1.051 113 V CA 1.805 64.150 62.300 0.074 0.000 1.036 113 V CB -0.888 30.960 31.823 0.041 0.000 0.654 113 V HN 0.330 nan 8.190 nan 0.000 0.451 114 A N -0.337 122.527 122.820 0.073 0.000 1.883 114 A HA -0.293 4.028 4.320 0.001 0.000 0.217 114 A C 2.151 179.832 177.584 0.162 0.000 1.186 114 A CA 2.080 54.162 52.037 0.074 0.000 0.624 114 A CB -0.620 18.415 19.000 0.059 0.000 0.822 114 A HN 0.608 nan 8.150 nan 0.000 0.444 115 E N -0.434 119.887 120.200 0.201 0.000 2.219 115 E HA -0.177 4.174 4.350 0.001 0.000 0.198 115 E C 2.119 178.857 176.600 0.231 0.000 0.998 115 E CA 0.857 57.434 56.400 0.294 0.000 0.818 115 E CB -0.299 29.532 29.700 0.219 0.000 0.741 115 E HN 0.652 nan 8.360 nan 0.000 0.477 116 A N 1.081 123.994 122.820 0.156 0.000 2.070 116 A HA -0.092 4.228 4.320 0.001 0.000 0.220 116 A C 2.274 179.934 177.584 0.126 0.000 1.159 116 A CA 1.357 53.462 52.037 0.114 0.000 0.656 116 A CB -0.403 18.644 19.000 0.078 0.000 0.800 116 A HN 0.295 nan 8.150 nan 0.000 0.453 117 A N -0.786 122.140 122.820 0.177 0.000 2.172 117 A HA 0.096 4.416 4.320 0.001 0.000 0.216 117 A C 1.902 179.625 177.584 0.231 0.000 1.154 117 A CA 1.284 53.432 52.037 0.186 0.000 0.701 117 A CB -0.442 18.667 19.000 0.182 0.000 0.789 117 A HN 0.541 nan 8.150 nan 0.000 0.465 118 L N 0.184 121.516 121.223 0.183 0.000 2.083 118 L HA -0.148 4.193 4.340 0.001 0.000 0.209 118 L C 2.244 179.162 176.870 0.080 0.000 1.083 118 L CA 2.467 57.277 54.840 -0.050 0.000 0.752 118 L CB -0.530 41.360 42.059 -0.281 0.000 0.899 118 L HN 0.484 nan 8.230 nan 0.000 0.433 119 K N -0.763 119.689 120.400 0.086 0.000 2.026 119 K HA -0.263 4.058 4.320 0.001 0.000 0.208 119 K C 2.109 178.785 176.600 0.126 0.000 1.048 119 K CA 1.760 58.101 56.287 0.090 0.000 0.929 119 K CB -0.091 32.449 32.500 0.068 0.000 0.713 119 K HN 0.294 nan 8.250 nan 0.000 0.439 120 E N 0.377 120.658 120.200 0.135 0.000 2.107 120 E HA -0.070 4.281 4.350 0.001 0.000 0.191 120 E C 1.742 178.486 176.600 0.241 0.000 0.982 120 E CA 1.535 58.026 56.400 0.151 0.000 0.809 120 E CB -0.052 29.719 29.700 0.118 0.000 0.756 120 E HN 0.248 nan 8.360 nan 0.000 0.459 121 S N -0.542 115.339 115.700 0.301 0.000 2.368 121 S HA -0.139 4.332 4.470 0.001 0.000 0.225 121 S C 2.021 177.012 174.600 0.653 0.000 1.030 121 S CA 1.192 59.709 58.200 0.527 0.000 0.999 121 S CB -0.353 63.107 63.200 0.434 0.000 0.844 121 S HN 0.164 nan 8.310 nan 0.000 0.459 122 V N 1.853 122.061 119.914 0.489 0.000 2.343 122 V HA -0.210 3.911 4.120 0.001 0.000 0.247 122 V C 2.518 178.716 176.094 0.173 0.000 1.051 122 V CA 1.727 64.209 62.300 0.302 0.000 1.036 122 V CB -0.725 31.203 31.823 0.174 0.000 0.654 122 V HN 0.393 nan 8.190 nan 0.000 0.451 123 K N -0.437 120.065 120.400 0.170 0.000 2.032 123 K HA -0.190 4.130 4.320 0.001 0.000 0.209 123 K C 2.153 178.837 176.600 0.141 0.000 1.048 123 K CA 1.591 57.952 56.287 0.123 0.000 0.927 123 K CB -0.492 32.075 32.500 0.111 0.000 0.712 123 K HN 0.643 nan 8.250 nan 0.000 0.441 124 K N 0.179 120.707 120.400 0.214 0.000 2.032 124 K HA -0.080 4.241 4.320 0.001 0.000 0.209 124 K C 2.218 178.923 176.600 0.175 0.000 1.048 124 K CA 1.567 57.987 56.287 0.221 0.000 0.927 124 K CB -0.420 32.284 32.500 0.340 0.000 0.712 124 K HN 0.054 nan 8.250 nan 0.000 0.441 125 L N 1.948 123.280 121.223 0.181 0.000 2.079 125 L HA -0.190 4.150 4.340 0.001 0.000 0.210 125 L C 1.794 178.680 176.870 0.027 0.000 1.081 125 L CA 1.836 56.721 54.840 0.075 0.000 0.752 125 L CB -0.163 41.802 42.059 -0.156 0.000 0.896 125 L HN 0.016 nan 8.230 nan 0.000 0.433 126 K N -0.720 119.690 120.400 0.016 0.000 2.103 126 K HA -0.126 4.195 4.320 0.001 0.000 0.204 126 K C 2.059 178.669 176.600 0.017 0.000 1.052 126 K CA 1.325 57.606 56.287 -0.009 0.000 0.945 126 K CB -0.073 32.417 32.500 -0.016 0.000 0.722 126 K HN 0.303 nan 8.250 nan 0.000 0.443 127 K N 0.574 121.004 120.400 0.049 0.000 2.097 127 K HA -0.093 4.228 4.320 0.001 0.000 0.206 127 K C 2.117 178.758 176.600 0.068 0.000 1.049 127 K CA 1.181 57.501 56.287 0.056 0.000 0.933 127 K CB -0.129 32.415 32.500 0.073 0.000 0.717 127 K HN 0.108 nan 8.250 nan 0.000 0.442 128 A N 1.664 124.546 122.820 0.103 0.000 2.076 128 A HA -0.179 4.141 4.320 0.001 0.000 0.220 128 A C 1.923 179.568 177.584 0.101 0.000 1.160 128 A CA 1.171 53.306 52.037 0.164 0.000 0.653 128 A CB -0.395 18.762 19.000 0.261 0.000 0.801 128 A HN 0.237 nan 8.150 nan 0.000 0.455 129 R N -0.763 119.750 120.500 0.020 0.000 2.127 129 R HA -0.112 4.229 4.340 0.001 0.000 0.238 129 R C 1.886 178.147 176.300 -0.065 0.000 1.134 129 R CA 1.853 57.922 56.100 -0.051 0.000 0.975 129 R CB -0.332 29.930 30.300 -0.063 0.000 0.865 129 R HN 0.752 nan 8.270 nan 0.000 0.447 130 T N -3.884 110.654 114.554 -0.026 0.000 2.958 130 T HA 0.046 4.396 4.350 0.001 0.000 0.256 130 T C 0.086 174.782 174.700 -0.008 0.000 0.983 130 T CA -0.395 61.687 62.100 -0.029 0.000 0.924 130 T CB 0.501 69.356 68.868 -0.021 0.000 1.136 130 T HN -0.111 nan 8.240 nan 0.000 0.506 131 D N 2.070 122.485 120.400 0.026 0.000 2.441 131 D HA 0.255 4.895 4.640 0.001 0.000 0.231 131 D C 1.423 177.774 176.300 0.086 0.000 1.073 131 D CA -0.822 53.208 54.000 0.049 0.000 0.850 131 D CB 1.336 42.173 40.800 0.061 0.000 1.062 131 D HN 0.370 nan 8.370 nan 0.000 0.524 132 R N 1.923 122.463 120.500 0.067 0.000 2.189 132 R HA 0.033 4.374 4.340 0.001 0.000 0.223 132 R C 0.680 177.070 176.300 0.150 0.000 1.092 132 R CA 0.029 56.194 56.100 0.109 0.000 0.989 132 R CB -0.193 30.139 30.300 0.054 0.000 0.876 132 R HN 0.131 nan 8.270 nan 0.000 0.457 136 N N 1.208 120.007 118.700 0.165 0.000 2.120 136 N HA -0.079 4.662 4.740 0.001 0.000 0.188 136 N C 1.109 176.621 175.510 0.004 0.000 1.024 136 N CA 1.401 54.494 53.050 0.072 0.000 0.852 136 N CB -0.401 38.160 38.487 0.123 0.000 1.003 136 N HN 0.328 nan 8.380 nan 0.000 0.424 140 E N 2.178 122.342 120.200 -0.060 0.000 2.031 140 E HA -0.088 4.262 4.350 0.001 0.000 0.193 140 E C 0.981 177.575 176.600 -0.009 0.000 0.994 140 E CA 1.699 58.088 56.400 -0.017 0.000 0.800 140 E CB -0.097 29.606 29.700 0.004 0.000 0.752 140 E HN 0.207 nan 8.360 nan 0.000 0.447 144 I N 0.000 120.559 120.570 -0.019 0.000 2.984 144 I HA 0.000 4.171 4.170 0.001 0.000 0.288 144 I CA 0.000 61.306 61.300 0.009 0.000 1.566 144 I CB 0.000 38.015 38.000 0.026 0.000 1.214 144 I HN 0.000 nan 8.210 nan 0.000 0.494