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 3m5z_1_A DATA FIRST_RESID 6 DATA SEQUENCE VDVMDVMNRL ILAMDLMNRD DALRVTGEVR EYIDTVKIGY PLVLSEGMDI DATA SEQUENCE IAEFRKRFGC RIIADFKVAD IPETNEKICR ATFKAGADAI IVHGFPGADS DATA SEQUENCE VRACLNVAEE MGREVFLLTE MSHPGAEMFI QGAADEIARM GVDLGVKNYV DATA SEQUENCE GPSTRPERLS RLREIIGQDS FLISPGXXXX XGDPGETLRF ADAIIVGRSI DATA SEQUENCE YLADNPAAAA AGAIESIK 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 0.000 176.072 176.094 -0.036 0.000 1.182 6 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 6 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 7 D N 1.740 122.119 120.400 -0.035 0.000 2.349 7 D HA 0.129 4.778 4.640 0.016 0.000 0.215 7 D C 0.667 176.914 176.300 -0.089 0.000 1.016 7 D CA 1.180 55.149 54.000 -0.053 0.000 0.870 7 D CB 0.089 40.867 40.800 -0.037 0.000 0.917 7 D HN 0.684 nan 8.370 nan 0.000 0.524 8 V N -1.701 118.149 119.914 -0.106 0.000 2.975 8 V HA 0.557 4.686 4.120 0.016 0.000 0.318 8 V C 0.661 176.564 176.094 -0.318 0.000 1.077 8 V CA -1.455 60.711 62.300 -0.224 0.000 1.000 8 V CB 1.545 33.253 31.823 -0.192 0.000 1.066 8 V HN 0.133 nan 8.190 nan 0.000 0.452 9 M N 0.855 120.142 119.600 -0.521 0.000 2.250 9 M HA 0.421 4.910 4.480 0.016 0.000 0.325 9 M C -0.732 175.339 176.300 -0.382 0.000 1.084 9 M CA 0.480 55.529 55.300 -0.418 0.000 1.161 9 M CB -0.088 32.286 32.600 -0.378 0.000 1.481 9 M HN 0.595 nan 8.290 nan 0.000 0.449 10 D N 2.818 123.123 120.400 -0.160 0.000 2.329 10 D HA 0.422 5.071 4.640 0.016 0.000 0.232 10 D C -0.958 175.347 176.300 0.009 0.000 1.088 10 D CA -0.266 53.709 54.000 -0.042 0.000 0.835 10 D CB 1.752 42.544 40.800 -0.013 0.000 1.078 10 D HN 0.447 nan 8.370 nan 0.000 0.495 11 V N 4.127 124.101 119.914 0.100 0.000 2.364 11 V HA 0.187 4.316 4.120 0.016 0.000 0.272 11 V C 0.665 176.821 176.094 0.102 0.000 1.036 11 V CA -0.695 61.682 62.300 0.128 0.000 0.880 11 V CB 1.315 33.282 31.823 0.241 0.000 0.991 11 V HN 0.528 nan 8.190 nan 0.000 0.460 12 M N 5.941 125.584 119.600 0.073 0.000 2.284 12 M HA 0.087 4.576 4.480 0.016 0.000 0.351 12 M C 0.959 177.304 176.300 0.074 0.000 1.443 12 M CA 0.636 55.975 55.300 0.065 0.000 1.031 12 M CB -0.232 32.399 32.600 0.053 0.000 1.893 12 M HN 0.827 nan 8.290 nan 0.000 0.456 13 N N 3.546 122.288 118.700 0.070 0.000 2.713 13 N HA -0.243 4.506 4.740 0.016 0.000 0.251 13 N C -0.473 175.075 175.510 0.063 0.000 1.117 13 N CA 1.498 54.588 53.050 0.067 0.000 0.770 13 N CB -1.092 37.443 38.487 0.080 0.000 1.137 13 N HN 0.907 nan 8.380 nan 0.000 0.566 14 R N -2.564 117.983 120.500 0.078 0.000 3.758 14 R HA -0.217 4.133 4.340 0.016 0.000 0.299 14 R C -0.419 175.918 176.300 0.061 0.000 1.182 14 R CA 1.008 57.157 56.100 0.080 0.000 0.809 14 R CB -1.641 28.692 30.300 0.056 0.000 1.249 14 R HN 0.291 nan 8.270 nan 0.000 0.497 15 L N 1.008 122.269 121.223 0.063 0.000 2.372 15 L HA 0.522 4.872 4.340 0.016 0.000 0.274 15 L C -0.425 176.474 176.870 0.048 0.000 0.988 15 L CA -0.578 54.289 54.840 0.046 0.000 0.833 15 L CB 1.508 43.590 42.059 0.039 0.000 1.236 15 L HN 0.082 nan 8.230 nan 0.000 0.410 16 I N 5.233 125.824 120.570 0.035 0.000 2.359 16 I HA 0.287 4.467 4.170 0.016 0.000 0.294 16 I C -0.561 175.563 176.117 0.012 0.000 0.987 16 I CA -0.887 60.425 61.300 0.020 0.000 1.225 16 I CB 1.751 39.753 38.000 0.003 0.000 1.366 16 I HN 0.474 nan 8.210 nan 0.000 0.466 17 L N 7.111 128.340 121.223 0.010 0.000 2.313 17 L HA 0.457 4.807 4.340 0.016 0.000 0.282 17 L C 0.365 177.243 176.870 0.013 0.000 1.092 17 L CA 0.085 54.942 54.840 0.029 0.000 0.831 17 L CB 0.862 42.942 42.059 0.036 0.000 1.159 17 L HN 0.690 nan 8.230 nan 0.000 0.442 18 A N 6.317 129.171 122.820 0.057 0.000 2.539 18 A HA 0.387 4.716 4.320 0.016 0.000 0.306 18 A C 0.106 177.735 177.584 0.076 0.000 1.392 18 A CA -0.466 51.601 52.037 0.050 0.000 1.060 18 A CB -0.518 18.532 19.000 0.083 0.000 1.134 18 A HN 0.763 nan 8.150 nan 0.000 0.542 19 M N 3.015 122.588 119.600 -0.045 0.000 2.725 19 M HA 0.246 4.735 4.480 0.016 0.000 0.322 19 M C -0.610 175.562 176.300 -0.214 0.000 1.393 19 M CA -0.661 54.565 55.300 -0.124 0.000 1.452 19 M CB -0.417 32.142 32.600 -0.068 0.000 1.242 19 M HN 0.494 nan 8.290 nan 0.000 0.487 20 D N 3.060 123.211 120.400 -0.415 0.000 2.369 20 D HA 0.169 4.819 4.640 0.016 0.000 0.211 20 D C 0.189 176.280 176.300 -0.348 0.000 1.077 20 D CA 0.245 54.072 54.000 -0.289 0.000 0.842 20 D CB 0.128 40.869 40.800 -0.097 0.000 0.947 20 D HN 0.487 nan 8.370 nan 0.000 0.509 21 L N 0.417 121.339 121.223 -0.502 0.000 2.467 21 L HA 0.158 4.508 4.340 0.016 0.000 0.270 21 L C 1.643 178.456 176.870 -0.096 0.000 1.205 21 L CA 0.146 54.825 54.840 -0.267 0.000 0.828 21 L CB 0.697 42.619 42.059 -0.229 0.000 1.101 21 L HN -0.216 nan 8.230 nan 0.000 0.479 22 M N 0.811 120.387 119.600 -0.040 0.000 2.333 22 M HA 0.107 4.596 4.480 0.016 0.000 0.257 22 M C 0.318 176.628 176.300 0.017 0.000 1.078 22 M CA 0.148 55.448 55.300 0.000 0.000 1.005 22 M CB 0.193 32.796 32.600 0.005 0.000 1.444 22 M HN 0.541 nan 8.290 nan 0.000 0.496 23 N N 1.489 120.197 118.700 0.012 0.000 2.419 23 N HA 0.159 4.909 4.740 0.016 0.000 0.277 23 N C 0.521 176.047 175.510 0.027 0.000 1.006 23 N CA -0.016 53.046 53.050 0.019 0.000 0.923 23 N CB 1.592 40.088 38.487 0.015 0.000 1.140 23 N HN 0.208 nan 8.380 nan 0.000 0.488 24 R N 3.320 123.837 120.500 0.028 0.000 2.083 24 R HA -0.160 4.190 4.340 0.016 0.000 0.237 24 R C 0.480 176.779 176.300 -0.002 0.000 1.137 24 R CA 1.820 57.932 56.100 0.020 0.000 0.951 24 R CB -0.032 30.274 30.300 0.010 0.000 0.851 24 R HN 0.608 nan 8.270 nan 0.000 0.434 25 D N 0.646 121.047 120.400 0.001 0.000 2.104 25 D HA -0.167 4.483 4.640 0.016 0.000 0.194 25 D C 1.547 177.854 176.300 0.012 0.000 0.994 25 D CA 1.478 55.479 54.000 0.002 0.000 0.830 25 D CB -0.426 40.377 40.800 0.006 0.000 0.959 25 D HN 0.323 nan 8.370 nan 0.000 0.452 26 D N 0.453 120.864 120.400 0.018 0.000 2.117 26 D HA -0.086 4.563 4.640 0.016 0.000 0.197 26 D C 2.043 178.362 176.300 0.031 0.000 0.987 26 D CA 1.263 55.279 54.000 0.027 0.000 0.829 26 D CB -0.360 40.455 40.800 0.026 0.000 0.961 26 D HN 0.143 nan 8.370 nan 0.000 0.460 27 A N 0.864 123.705 122.820 0.035 0.000 1.877 27 A HA -0.129 4.201 4.320 0.016 0.000 0.216 27 A C 2.423 180.041 177.584 0.055 0.000 1.186 27 A CA 1.000 53.087 52.037 0.083 0.000 0.620 27 A CB -0.802 18.303 19.000 0.176 0.000 0.822 27 A HN 0.193 nan 8.150 nan 0.000 0.443 28 L N -1.297 119.911 121.223 -0.025 0.000 2.056 28 L HA -0.142 4.207 4.340 0.016 0.000 0.207 28 L C 2.787 179.710 176.870 0.087 0.000 1.078 28 L CA 1.568 56.411 54.840 0.004 0.000 0.749 28 L CB -0.501 41.532 42.059 -0.043 0.000 0.901 28 L HN 0.473 nan 8.230 nan 0.000 0.433 29 R N 0.219 120.748 120.500 0.048 0.000 2.082 29 R HA -0.169 4.180 4.340 0.016 0.000 0.234 29 R C 2.235 178.546 176.300 0.018 0.000 1.136 29 R CA 1.958 58.084 56.100 0.044 0.000 0.935 29 R CB -0.319 30.003 30.300 0.037 0.000 0.842 29 R HN 0.119 nan 8.270 nan 0.000 0.430 30 V N 0.546 120.473 119.914 0.022 0.000 2.295 30 V HA -0.240 3.889 4.120 0.016 0.000 0.246 30 V C 2.287 178.355 176.094 -0.044 0.000 1.049 30 V CA 2.358 64.673 62.300 0.024 0.000 1.024 30 V CB -0.611 31.260 31.823 0.080 0.000 0.648 30 V HN 0.525 nan 8.190 nan 0.000 0.447 31 T N 0.316 114.803 114.554 -0.111 0.000 2.746 31 T HA -0.125 4.235 4.350 0.016 0.000 0.267 31 T C 1.918 176.223 174.700 -0.659 0.000 1.039 31 T CA 1.518 63.425 62.100 -0.323 0.000 1.142 31 T CB -0.678 68.028 68.868 -0.269 0.000 0.866 31 T HN 0.622 nan 8.240 nan 0.000 0.444 32 G N 1.545 109.963 108.800 -0.636 0.000 2.422 32 G HA2 -0.203 3.766 3.960 0.016 0.000 0.218 32 G HA3 -0.203 3.766 3.960 0.016 0.000 0.218 32 G C 1.542 176.370 174.900 -0.120 0.000 1.146 32 G CA 0.502 45.405 45.100 -0.328 0.000 0.769 32 G HN 0.374 nan 8.290 nan 0.000 0.547 33 E N 0.136 120.298 120.200 -0.064 0.000 2.204 33 E HA -0.087 4.273 4.350 0.016 0.000 0.195 33 E C 2.647 179.279 176.600 0.054 0.000 0.990 33 E CA 1.334 57.741 56.400 0.012 0.000 0.821 33 E CB -0.084 29.636 29.700 0.034 0.000 0.750 33 E HN 0.558 nan 8.360 nan 0.000 0.477 34 V N -1.731 118.194 119.914 0.019 0.000 3.528 34 V HA 0.276 4.405 4.120 0.016 0.000 0.294 34 V C 1.860 177.991 176.094 0.062 0.000 1.404 34 V CA -0.044 62.343 62.300 0.144 0.000 1.065 34 V CB 0.375 32.271 31.823 0.121 0.000 0.904 34 V HN -0.077 nan 8.190 nan 0.000 0.435 35 R N 2.140 122.595 120.500 -0.076 0.000 2.193 35 R HA -0.122 4.228 4.340 0.016 0.000 0.229 35 R C 1.971 178.212 176.300 -0.098 0.000 1.110 35 R CA 2.066 58.117 56.100 -0.082 0.000 0.988 35 R CB -0.753 29.498 30.300 -0.083 0.000 0.871 35 R HN 0.760 nan 8.270 nan 0.000 0.458 36 E N -1.226 118.832 120.200 -0.237 0.000 2.265 36 E HA -0.206 4.154 4.350 0.016 0.000 0.196 36 E C 0.505 176.839 176.600 -0.444 0.000 0.996 36 E CA 1.115 57.260 56.400 -0.425 0.000 0.832 36 E CB 0.036 29.308 29.700 -0.713 0.000 0.756 36 E HN 0.535 nan 8.360 nan 0.000 0.491 37 Y N -0.831 119.468 120.300 -0.001 0.000 2.483 37 Y HA 0.370 4.929 4.550 0.016 0.000 0.258 37 Y C 0.509 176.412 175.900 0.005 0.000 1.083 37 Y CA -0.080 58.021 58.100 0.002 0.000 1.283 37 Y CB 0.976 39.434 38.460 -0.003 0.000 1.178 37 Y HN -0.128 nan 8.280 nan 0.000 0.515 38 I N 1.170 121.816 120.570 0.126 0.000 2.534 38 I HA 0.169 4.348 4.170 0.016 0.000 0.288 38 I C -0.544 175.602 176.117 0.048 0.000 1.077 38 I CA -0.519 60.831 61.300 0.083 0.000 1.051 38 I CB 2.044 40.090 38.000 0.076 0.000 1.234 38 I HN -0.001 nan 8.210 nan 0.000 0.425 39 D N 2.392 122.821 120.400 0.048 0.000 2.398 39 D HA 0.074 4.723 4.640 0.016 0.000 0.210 39 D C -0.072 176.253 176.300 0.042 0.000 1.094 39 D CA 0.076 54.103 54.000 0.046 0.000 0.839 39 D CB 0.665 41.489 40.800 0.041 0.000 0.963 39 D HN 0.288 nan 8.370 nan 0.000 0.506 40 T N 0.300 114.874 114.554 0.033 0.000 2.881 40 T HA 0.499 4.859 4.350 0.016 0.000 0.291 40 T C -0.833 173.856 174.700 -0.018 0.000 0.990 40 T CA -0.562 61.545 62.100 0.011 0.000 0.976 40 T CB 2.289 71.175 68.868 0.030 0.000 0.970 40 T HN -0.140 nan 8.240 nan 0.000 0.438 41 V N 3.521 123.397 119.914 -0.064 0.000 2.540 41 V HA 0.522 4.651 4.120 0.016 0.000 0.302 41 V C -0.064 175.913 176.094 -0.195 0.000 1.035 41 V CA -1.002 61.226 62.300 -0.121 0.000 0.873 41 V CB 2.038 33.766 31.823 -0.157 0.000 0.992 41 V HN 0.724 nan 8.190 nan 0.000 0.428 42 K N 5.704 125.995 120.400 -0.182 0.000 2.211 42 K HA 0.711 5.041 4.320 0.016 0.000 0.275 42 K C -0.752 175.712 176.600 -0.226 0.000 1.024 42 K CA -0.473 55.685 56.287 -0.215 0.000 0.887 42 K CB 1.049 33.444 32.500 -0.175 0.000 1.084 42 K HN 0.791 nan 8.250 nan 0.000 0.463 43 I N 0.272 120.683 120.570 -0.265 0.000 2.740 43 I HA 0.739 4.919 4.170 0.016 0.000 0.303 43 I C -0.137 175.911 176.117 -0.116 0.000 1.044 43 I CA -0.911 60.265 61.300 -0.206 0.000 1.064 43 I CB 2.277 40.115 38.000 -0.269 0.000 1.249 43 I HN 0.621 nan 8.210 nan 0.000 0.433 44 G N 2.218 111.011 108.800 -0.011 0.000 3.108 44 G HA2 0.390 4.359 3.960 0.016 0.000 0.268 44 G HA3 0.390 4.359 3.960 0.016 0.000 0.268 44 G C -0.329 174.643 174.900 0.120 0.000 1.361 44 G CA -0.664 44.472 45.100 0.060 0.000 1.047 44 G HN 0.776 nan 8.290 nan 0.000 0.540 45 Y N 0.374 120.719 120.300 0.074 0.000 2.224 45 Y HA -0.076 4.483 4.550 0.016 0.000 0.289 45 Y C 0.096 175.965 175.900 -0.052 0.000 1.146 45 Y CA 1.366 59.403 58.100 -0.105 0.000 1.182 45 Y CB -0.518 37.822 38.460 -0.199 0.000 0.983 45 Y HN 0.325 nan 8.280 nan 0.000 0.524 46 P HA -0.225 nan 4.420 nan 0.000 0.216 46 P C 1.602 178.938 177.300 0.060 0.000 1.153 46 P CA 1.287 64.428 63.100 0.068 0.000 0.858 46 P CB -0.026 31.699 31.700 0.041 0.000 0.789 47 L N 0.078 121.340 121.223 0.067 0.000 2.023 47 L HA -0.098 4.252 4.340 0.016 0.000 0.205 47 L C 2.221 179.153 176.870 0.103 0.000 1.073 47 L CA 1.721 56.607 54.840 0.077 0.000 0.745 47 L CB -1.416 40.692 42.059 0.082 0.000 0.900 47 L HN -0.107 nan 8.230 nan 0.000 0.435 48 V N -2.592 117.401 119.914 0.132 0.000 2.515 48 V HA -0.191 3.939 4.120 0.016 0.000 0.250 48 V C 2.345 178.494 176.094 0.092 0.000 1.058 48 V CA 1.729 64.115 62.300 0.143 0.000 1.064 48 V CB -0.979 30.971 31.823 0.212 0.000 0.675 48 V HN 0.443 nan 8.190 nan 0.000 0.461 49 L N 0.603 121.868 121.223 0.070 0.000 2.156 49 L HA -0.055 4.294 4.340 0.016 0.000 0.208 49 L C 2.804 179.681 176.870 0.012 0.000 1.095 49 L CA 1.646 56.491 54.840 0.009 0.000 0.770 49 L CB -0.645 41.389 42.059 -0.041 0.000 0.914 49 L HN 0.337 nan 8.230 nan 0.000 0.439 50 S N -0.715 115.002 115.700 0.028 0.000 2.387 50 S HA -0.072 4.408 4.470 0.016 0.000 0.226 50 S C 1.605 176.222 174.600 0.029 0.000 1.026 50 S CA 0.985 59.199 58.200 0.023 0.000 0.972 50 S CB 0.057 63.272 63.200 0.026 0.000 0.814 50 S HN 0.403 nan 8.310 nan 0.000 0.477 51 E N -0.188 120.040 120.200 0.047 0.000 2.514 51 E HA 0.336 4.695 4.350 0.016 0.000 0.215 51 E C 0.746 177.379 176.600 0.054 0.000 0.946 51 E CA 0.308 56.737 56.400 0.049 0.000 1.038 51 E CB 1.022 30.760 29.700 0.065 0.000 1.069 51 E HN 0.397 nan 8.360 nan 0.000 0.503 52 G N 1.776 110.612 108.800 0.061 0.000 2.675 52 G HA2 -0.190 3.780 3.960 0.016 0.000 0.686 52 G HA3 -0.190 3.780 3.960 0.016 0.000 0.686 52 G C 0.514 175.470 174.900 0.093 0.000 1.215 52 G CA -0.237 44.900 45.100 0.062 0.000 0.777 52 G HN -0.080 nan 8.290 nan 0.000 0.638 53 M N 0.467 120.124 119.600 0.096 0.000 2.460 53 M HA -0.022 4.468 4.480 0.016 0.000 0.263 53 M C 1.807 178.176 176.300 0.115 0.000 1.071 53 M CA 1.370 56.747 55.300 0.127 0.000 1.096 53 M CB -0.805 31.871 32.600 0.127 0.000 1.408 53 M HN 0.611 nan 8.290 nan 0.000 0.463 54 D N 0.622 121.075 120.400 0.088 0.000 2.311 54 D HA -0.103 4.547 4.640 0.016 0.000 0.212 54 D C 1.851 178.208 176.300 0.095 0.000 0.972 54 D CA 0.621 54.666 54.000 0.075 0.000 0.887 54 D CB -0.246 40.583 40.800 0.048 0.000 0.915 54 D HN 0.388 nan 8.370 nan 0.000 0.497 55 I N 0.271 120.919 120.570 0.131 0.000 2.454 55 I HA -0.224 3.956 4.170 0.016 0.000 0.254 55 I C 1.891 178.205 176.117 0.329 0.000 1.156 55 I CA 0.654 62.069 61.300 0.192 0.000 1.433 55 I CB 0.145 38.288 38.000 0.239 0.000 1.082 55 I HN -0.045 nan 8.210 nan 0.000 0.432 56 I N 0.706 121.425 120.570 0.247 0.000 2.179 56 I HA -0.298 3.882 4.170 0.016 0.000 0.242 56 I C 2.711 178.948 176.117 0.200 0.000 1.088 56 I CA 1.423 62.853 61.300 0.217 0.000 1.357 56 I CB -0.593 37.472 38.000 0.108 0.000 1.051 56 I HN 0.239 nan 8.210 nan 0.000 0.409 57 A N 0.056 122.954 122.820 0.129 0.000 1.972 57 A HA -0.259 4.070 4.320 0.016 0.000 0.219 57 A C 2.297 179.915 177.584 0.057 0.000 1.169 57 A CA 1.852 53.938 52.037 0.081 0.000 0.635 57 A CB -0.615 18.416 19.000 0.052 0.000 0.810 57 A HN 0.508 nan 8.150 nan 0.000 0.446 58 E N -1.107 119.123 120.200 0.051 0.000 2.077 58 E HA -0.179 4.180 4.350 0.016 0.000 0.193 58 E C 1.635 178.150 176.600 -0.142 0.000 0.989 58 E CA 1.168 57.527 56.400 -0.068 0.000 0.800 58 E CB -0.234 29.405 29.700 -0.101 0.000 0.746 58 E HN 0.618 nan 8.360 nan 0.000 0.452 59 F N 0.926 120.858 119.950 -0.030 0.000 2.095 59 F HA -0.180 4.357 4.527 0.016 0.000 0.298 59 F C 2.636 178.457 175.800 0.034 0.000 1.104 59 F CA 1.616 59.668 58.000 0.086 0.000 1.232 59 F CB -0.135 38.984 39.000 0.199 0.000 0.987 59 F HN -0.053 nan 8.300 nan 0.000 0.475 60 R N 0.090 120.724 120.500 0.222 0.000 2.075 60 R HA -0.133 4.216 4.340 0.016 0.000 0.232 60 R C 2.073 178.391 176.300 0.029 0.000 1.126 60 R CA 1.440 57.617 56.100 0.128 0.000 0.963 60 R CB -0.357 30.000 30.300 0.095 0.000 0.858 60 R HN 0.257 nan 8.270 nan 0.000 0.435 61 K N 0.072 120.449 120.400 -0.038 0.000 2.155 61 K HA -0.031 4.299 4.320 0.016 0.000 0.203 61 K C 2.179 178.676 176.600 -0.172 0.000 1.052 61 K CA 0.928 57.164 56.287 -0.083 0.000 0.948 61 K CB 0.088 32.540 32.500 -0.080 0.000 0.728 61 K HN 0.093 nan 8.250 nan 0.000 0.448 62 R N -0.662 119.616 120.500 -0.370 0.000 2.093 62 R HA 0.026 4.375 4.340 0.016 0.000 0.224 62 R C 1.465 177.480 176.300 -0.476 0.000 1.101 62 R CA 1.166 56.893 56.100 -0.620 0.000 0.979 62 R CB 0.135 29.692 30.300 -1.239 0.000 0.877 62 R HN 0.214 nan 8.270 nan 0.000 0.441 63 F N -1.600 118.366 119.950 0.026 0.000 2.752 63 F HA 0.306 4.843 4.527 0.016 0.000 0.310 63 F C 1.285 177.110 175.800 0.040 0.000 1.097 63 F CA 0.023 58.047 58.000 0.039 0.000 1.238 63 F CB 0.784 39.832 39.000 0.081 0.000 1.061 63 F HN 0.082 nan 8.300 nan 0.000 0.591 64 G N 1.942 110.844 108.800 0.170 0.000 2.249 64 G HA2 -0.331 3.638 3.960 0.016 0.000 0.273 64 G HA3 -0.331 3.638 3.960 0.016 0.000 0.273 64 G C 0.195 175.173 174.900 0.131 0.000 1.036 64 G CA 0.148 45.317 45.100 0.115 0.000 0.824 64 G HN 0.545 nan 8.290 nan 0.000 0.504 65 C N -1.318 118.097 119.300 0.191 0.000 2.382 65 C HA 0.871 5.340 4.460 0.016 0.000 0.363 65 C C 1.068 176.113 174.990 0.092 0.000 1.213 65 C CA -1.713 57.391 59.018 0.143 0.000 2.363 65 C CB 1.238 29.087 27.740 0.181 0.000 2.397 65 C HN 0.762 nan 8.230 nan 0.000 0.573 66 R N 1.630 122.159 120.500 0.047 0.000 2.543 66 R HA 0.478 4.828 4.340 0.016 0.000 0.277 66 R C -0.792 175.496 176.300 -0.020 0.000 1.074 66 R CA -0.235 55.874 56.100 0.014 0.000 1.076 66 R CB 0.302 30.604 30.300 0.005 0.000 0.993 66 R HN 0.781 nan 8.270 nan 0.000 0.459 67 I N 6.384 126.927 120.570 -0.045 0.000 2.406 67 I HA 0.302 4.481 4.170 0.016 0.000 0.290 67 I C -0.053 175.979 176.117 -0.143 0.000 0.999 67 I CA -0.755 60.472 61.300 -0.121 0.000 1.124 67 I CB 1.705 39.631 38.000 -0.123 0.000 1.289 67 I HN 0.626 nan 8.210 nan 0.000 0.441 68 I N 5.275 125.717 120.570 -0.214 0.000 2.339 68 I HA 0.395 4.575 4.170 0.016 0.000 0.290 68 I C 0.525 176.419 176.117 -0.372 0.000 0.994 68 I CA -0.647 60.487 61.300 -0.277 0.000 1.191 68 I CB 1.802 39.584 38.000 -0.364 0.000 1.343 68 I HN 0.600 nan 8.210 nan 0.000 0.458 69 A N 4.610 127.140 122.820 -0.485 0.000 2.343 69 A HA 0.180 4.509 4.320 0.016 0.000 0.305 69 A C -0.044 177.076 177.584 -0.773 0.000 1.308 69 A CA -0.326 51.175 52.037 -0.893 0.000 0.949 69 A CB -0.052 18.085 19.000 -1.439 0.000 1.148 69 A HN 0.679 nan 8.150 nan 0.000 0.545 70 D N 3.037 123.144 120.400 -0.488 0.000 2.558 70 D HA 0.190 4.839 4.640 0.016 0.000 0.221 70 D C 0.064 176.326 176.300 -0.063 0.000 1.143 70 D CA 0.023 53.877 54.000 -0.243 0.000 1.010 70 D CB -0.599 40.104 40.800 -0.162 0.000 1.068 70 D HN 0.569 nan 8.370 nan 0.000 0.511 71 F N 1.087 120.818 119.950 -0.366 0.000 2.695 71 F HA 0.133 4.669 4.527 0.016 0.000 0.303 71 F C 1.127 176.861 175.800 -0.109 0.000 1.091 71 F CA -0.727 56.967 58.000 -0.509 0.000 1.300 71 F CB 0.335 39.018 39.000 -0.528 0.000 1.071 71 F HN -0.007 nan 8.300 nan 0.000 0.578 72 K N 1.688 122.126 120.400 0.063 0.000 3.311 72 K HA -0.183 4.146 4.320 0.016 0.000 0.270 72 K C -0.382 176.337 176.600 0.198 0.000 0.927 72 K CA -0.224 56.068 56.287 0.008 0.000 0.706 72 K CB -1.578 30.895 32.500 -0.045 0.000 1.418 72 K HN 0.018 nan 8.250 nan 0.000 0.459 73 V N 0.487 120.503 119.914 0.171 0.000 2.557 73 V HA 0.104 4.234 4.120 0.016 0.000 0.301 73 V C 1.107 177.330 176.094 0.216 0.000 1.026 73 V CA 1.187 63.603 62.300 0.193 0.000 1.137 73 V CB 1.120 33.024 31.823 0.135 0.000 0.917 73 V HN 0.572 nan 8.190 nan 0.000 0.484 74 A N 3.713 126.647 122.820 0.190 0.000 3.106 74 A HA 0.411 4.740 4.320 0.016 0.000 0.227 74 A C -0.197 177.444 177.584 0.096 0.000 0.920 74 A CA -0.410 51.727 52.037 0.167 0.000 1.088 74 A CB 0.021 19.122 19.000 0.169 0.000 1.233 74 A HN 0.728 nan 8.150 nan 0.000 0.503 75 D N -0.005 120.445 120.400 0.083 0.000 2.650 75 D HA 0.525 5.175 4.640 0.016 0.000 0.255 75 D C 0.489 176.817 176.300 0.047 0.000 1.135 75 D CA -0.351 53.680 54.000 0.052 0.000 1.099 75 D CB 1.540 42.365 40.800 0.041 0.000 1.273 75 D HN 0.458 nan 8.370 nan 0.000 0.628 76 I N -1.842 118.747 120.570 0.032 0.000 3.004 76 I HA 0.220 4.399 4.170 0.016 0.000 0.287 76 I C -1.800 174.335 176.117 0.030 0.000 1.144 76 I CA -1.361 59.955 61.300 0.027 0.000 1.353 76 I CB 0.352 38.363 38.000 0.018 0.000 1.417 76 I HN 0.107 nan 8.210 nan 0.000 0.602 77 P HA -0.224 nan 4.420 nan 0.000 0.215 77 P C 1.427 178.744 177.300 0.028 0.000 1.157 77 P CA 1.676 64.793 63.100 0.030 0.000 0.874 77 P CB 0.017 31.732 31.700 0.025 0.000 0.790 78 E N -1.087 119.126 120.200 0.023 0.000 2.077 78 E HA -0.159 4.201 4.350 0.016 0.000 0.193 78 E C 1.524 178.137 176.600 0.022 0.000 0.989 78 E CA 1.663 58.075 56.400 0.021 0.000 0.800 78 E CB -0.373 29.337 29.700 0.016 0.000 0.746 78 E HN 0.141 nan 8.360 nan 0.000 0.452 79 T N 0.933 115.499 114.554 0.021 0.000 2.812 79 T HA -0.083 4.276 4.350 0.016 0.000 0.264 79 T C 1.569 176.286 174.700 0.028 0.000 1.042 79 T CA 1.101 63.213 62.100 0.020 0.000 1.140 79 T CB -0.290 68.587 68.868 0.016 0.000 0.870 79 T HN 0.164 nan 8.240 nan 0.000 0.445 80 N N 1.226 119.948 118.700 0.036 0.000 2.094 80 N HA -0.120 4.629 4.740 0.016 0.000 0.191 80 N C 1.806 177.334 175.510 0.031 0.000 1.023 80 N CA 1.175 54.250 53.050 0.042 0.000 0.857 80 N CB -0.380 38.138 38.487 0.051 0.000 1.013 80 N HN 0.586 nan 8.380 nan 0.000 0.426 81 E N 0.957 121.177 120.200 0.033 0.000 2.058 81 E HA -0.209 4.150 4.350 0.016 0.000 0.194 81 E C 1.417 178.033 176.600 0.027 0.000 0.997 81 E CA 1.298 57.720 56.400 0.036 0.000 0.801 81 E CB 0.065 29.788 29.700 0.039 0.000 0.746 81 E HN 0.328 nan 8.360 nan 0.000 0.450 82 K N 0.082 120.496 120.400 0.024 0.000 2.097 82 K HA -0.088 4.242 4.320 0.016 0.000 0.205 82 K C 2.268 178.876 176.600 0.014 0.000 1.050 82 K CA 1.286 57.586 56.287 0.021 0.000 0.938 82 K CB -0.103 32.408 32.500 0.018 0.000 0.718 82 K HN 0.240 nan 8.250 nan 0.000 0.442 83 I N 0.818 121.398 120.570 0.016 0.000 2.179 83 I HA -0.355 3.825 4.170 0.016 0.000 0.242 83 I C 2.403 178.496 176.117 -0.040 0.000 1.088 83 I CA 0.987 62.304 61.300 0.029 0.000 1.357 83 I CB -0.376 37.666 38.000 0.071 0.000 1.051 83 I HN 0.248 nan 8.210 nan 0.000 0.409 84 C N 0.186 119.420 119.300 -0.110 0.000 2.429 84 C HA -0.160 4.310 4.460 0.016 0.000 0.277 84 C C 2.967 177.749 174.990 -0.346 0.000 1.262 84 C CA 0.850 59.646 59.018 -0.371 0.000 1.733 84 C CB -1.177 26.418 27.740 -0.243 0.000 2.010 84 C HN 0.443 nan 8.230 nan 0.000 0.483 85 R N 0.919 121.384 120.500 -0.058 0.000 2.081 85 R HA -0.115 4.234 4.340 0.016 0.000 0.235 85 R C 2.265 178.590 176.300 0.042 0.000 1.131 85 R CA 1.687 57.821 56.100 0.058 0.000 0.960 85 R CB -0.394 29.950 30.300 0.072 0.000 0.856 85 R HN 0.495 nan 8.270 nan 0.000 0.436 86 A N -0.279 122.551 122.820 0.016 0.000 1.933 86 A HA -0.131 4.198 4.320 0.016 0.000 0.218 86 A C 2.127 179.740 177.584 0.049 0.000 1.175 86 A CA 2.002 54.064 52.037 0.042 0.000 0.628 86 A CB -0.745 18.283 19.000 0.047 0.000 0.814 86 A HN 0.431 nan 8.150 nan 0.000 0.444 87 T N -0.514 114.030 114.554 -0.016 0.000 2.812 87 T HA -0.046 4.314 4.350 0.016 0.000 0.264 87 T C 1.493 176.191 174.700 -0.004 0.000 1.042 87 T CA 1.403 63.485 62.100 -0.030 0.000 1.140 87 T CB -0.367 68.407 68.868 -0.157 0.000 0.870 87 T HN 0.384 nan 8.240 nan 0.000 0.445 88 F N 1.680 121.647 119.950 0.028 0.000 2.206 88 F HA 0.149 4.686 4.527 0.017 0.000 0.298 88 F C 2.252 178.063 175.800 0.018 0.000 1.090 88 F CA 0.259 58.264 58.000 0.008 0.000 1.323 88 F CB -0.640 38.364 39.000 0.008 0.000 1.028 88 F HN 0.078 nan 8.300 nan 0.000 0.492 89 K N 0.046 120.566 120.400 0.201 0.000 2.103 89 K HA -0.104 4.226 4.320 0.016 0.000 0.207 89 K C 2.106 178.767 176.600 0.102 0.000 1.048 89 K CA 1.202 57.565 56.287 0.125 0.000 0.930 89 K CB -0.415 32.142 32.500 0.093 0.000 0.716 89 K HN 0.195 nan 8.250 nan 0.000 0.444 90 A N 0.055 122.937 122.820 0.104 0.000 2.209 90 A HA 0.088 4.418 4.320 0.016 0.000 0.212 90 A C 1.469 179.107 177.584 0.091 0.000 1.158 90 A CA 1.245 53.337 52.037 0.093 0.000 0.742 90 A CB -0.249 18.812 19.000 0.102 0.000 0.790 90 A HN 0.465 nan 8.150 nan 0.000 0.472 91 G N -2.530 106.333 108.800 0.105 0.000 2.192 91 G HA2 0.174 4.143 3.960 0.016 0.000 0.193 91 G HA3 0.174 4.143 3.960 0.016 0.000 0.193 91 G C 0.423 175.377 174.900 0.090 0.000 0.999 91 G CA 0.042 45.194 45.100 0.088 0.000 0.659 91 G HN 1.525 nan 8.290 nan 0.000 0.503 92 A N 0.652 123.540 122.820 0.113 0.000 2.540 92 A HA 0.467 4.796 4.320 0.016 0.000 0.239 92 A C 1.213 178.891 177.584 0.155 0.000 1.061 92 A CA 1.051 53.142 52.037 0.090 0.000 0.758 92 A CB 0.212 19.220 19.000 0.015 0.000 0.991 92 A HN 0.283 nan 8.150 nan 0.000 0.502 93 D N 0.912 121.346 120.400 0.058 0.000 2.234 93 D HA 0.223 4.872 4.640 0.016 0.000 0.205 93 D C 0.731 177.066 176.300 0.058 0.000 0.962 93 D CA 1.752 55.762 54.000 0.017 0.000 0.855 93 D CB 0.239 41.037 40.800 -0.003 0.000 0.951 93 D HN 0.712 nan 8.370 nan 0.000 0.500 94 A N 0.187 123.093 122.820 0.143 0.000 2.606 94 A HA 0.667 4.996 4.320 0.016 0.000 0.293 94 A C -1.532 176.145 177.584 0.156 0.000 1.082 94 A CA -0.588 51.594 52.037 0.242 0.000 0.685 94 A CB 1.996 21.160 19.000 0.275 0.000 1.284 94 A HN 0.082 nan 8.150 nan 0.000 0.408 95 I N 0.884 121.570 120.570 0.193 0.000 2.686 95 I HA 0.574 4.754 4.170 0.016 0.000 0.295 95 I C -1.430 174.699 176.117 0.020 0.000 1.114 95 I CA -1.104 60.160 61.300 -0.060 0.000 1.038 95 I CB 1.613 39.496 38.000 -0.194 0.000 1.238 95 I HN 0.622 nan 8.210 nan 0.000 0.420 96 I N 7.604 128.119 120.570 -0.091 0.000 2.342 96 I HA 0.354 4.534 4.170 0.016 0.000 0.291 96 I C -0.444 175.665 176.117 -0.013 0.000 1.010 96 I CA -0.626 60.659 61.300 -0.025 0.000 1.308 96 I CB 1.481 39.416 38.000 -0.109 0.000 1.400 96 I HN 0.314 nan 8.210 nan 0.000 0.488 97 V N 3.263 123.192 119.914 0.025 0.000 2.656 97 V HA 0.493 4.622 4.120 0.016 0.000 0.307 97 V C -0.123 176.001 176.094 0.050 0.000 1.051 97 V CA -0.779 61.550 62.300 0.048 0.000 0.893 97 V CB 1.606 33.475 31.823 0.077 0.000 0.999 97 V HN 0.551 nan 8.190 nan 0.000 0.426 98 H N 2.920 122.054 119.070 0.108 0.000 2.790 98 H HA 0.320 4.887 4.556 0.018 0.000 0.358 98 H C 1.202 176.609 175.328 0.132 0.000 1.103 98 H CA 1.120 57.245 56.048 0.129 0.000 1.426 98 H CB 2.022 31.867 29.762 0.138 0.000 1.424 98 H HN 1.034 nan 8.280 nan 0.000 0.599 99 G N 2.441 111.435 108.800 0.323 0.000 2.744 99 G HA2 -0.158 3.811 3.960 0.016 0.000 0.211 99 G HA3 -0.158 3.811 3.960 0.016 0.000 0.211 99 G C 1.432 176.460 174.900 0.213 0.000 1.146 99 G CA -0.240 44.995 45.100 0.224 0.000 0.787 99 G HN 0.542 nan 8.290 nan 0.000 0.534 100 F N 2.416 122.435 119.950 0.115 0.000 2.154 100 F HA -0.001 4.534 4.527 0.014 0.000 0.301 100 F C -0.066 175.744 175.800 0.016 0.000 1.087 100 F CA 1.089 59.114 58.000 0.042 0.000 1.274 100 F CB -0.388 38.599 39.000 -0.023 0.000 1.009 100 F HN 0.124 nan 8.300 nan 0.000 0.485 101 P HA 0.193 nan 4.420 nan 0.000 0.242 101 P C 0.077 177.389 177.300 0.020 0.000 1.197 101 P CA 1.112 64.262 63.100 0.083 0.000 0.765 101 P CB -0.183 31.577 31.700 0.101 0.000 0.936 102 G N -0.813 107.991 108.800 0.007 0.000 2.592 102 G HA2 0.024 3.993 3.960 0.016 0.000 0.684 102 G HA3 0.024 3.993 3.960 0.016 0.000 0.684 102 G C 0.770 175.680 174.900 0.016 0.000 1.291 102 G CA -0.436 44.655 45.100 -0.014 0.000 0.891 102 G HN 0.122 nan 8.290 nan 0.000 0.544 103 A N -1.012 121.813 122.820 0.008 0.000 1.897 103 A HA 0.137 4.467 4.320 0.016 0.000 0.215 103 A C 1.972 179.569 177.584 0.022 0.000 1.181 103 A CA 2.575 54.623 52.037 0.019 0.000 0.620 103 A CB -0.467 18.541 19.000 0.013 0.000 0.821 103 A HN 0.720 nan 8.150 nan 0.000 0.443 104 D N -0.212 120.198 120.400 0.018 0.000 2.144 104 D HA -0.065 4.584 4.640 0.016 0.000 0.199 104 D C 2.221 178.538 176.300 0.029 0.000 0.984 104 D CA 1.498 55.510 54.000 0.020 0.000 0.834 104 D CB -0.222 40.587 40.800 0.015 0.000 0.955 104 D HN 0.350 nan 8.370 nan 0.000 0.465 105 S N -0.495 115.226 115.700 0.035 0.000 2.383 105 S HA -0.084 4.396 4.470 0.016 0.000 0.227 105 S C 2.201 176.835 174.600 0.055 0.000 1.026 105 S CA 0.416 58.644 58.200 0.047 0.000 0.981 105 S CB -0.047 63.188 63.200 0.057 0.000 0.818 105 S HN 0.090 nan 8.310 nan 0.000 0.472 106 V N 1.665 121.612 119.914 0.054 0.000 2.358 106 V HA -0.103 4.027 4.120 0.016 0.000 0.246 106 V C 2.452 178.572 176.094 0.043 0.000 1.047 106 V CA 1.620 63.952 62.300 0.053 0.000 1.035 106 V CB -0.561 31.291 31.823 0.049 0.000 0.658 106 V HN 0.371 nan 8.190 nan 0.000 0.452 107 R N 0.268 120.789 120.500 0.036 0.000 2.096 107 R HA -0.168 4.182 4.340 0.016 0.000 0.235 107 R C 2.305 178.629 176.300 0.039 0.000 1.127 107 R CA 1.526 57.645 56.100 0.032 0.000 0.968 107 R CB -0.426 29.889 30.300 0.025 0.000 0.861 107 R HN 0.496 nan 8.270 nan 0.000 0.440 108 A N 0.374 123.219 122.820 0.042 0.000 1.917 108 A HA -0.224 4.105 4.320 0.016 0.000 0.219 108 A C 2.435 180.056 177.584 0.062 0.000 1.182 108 A CA 1.779 53.844 52.037 0.047 0.000 0.633 108 A CB -0.899 18.127 19.000 0.043 0.000 0.819 108 A HN 0.600 nan 8.150 nan 0.000 0.448 109 C N -0.874 118.466 119.300 0.067 0.000 2.446 109 C HA 0.017 4.487 4.460 0.016 0.000 0.277 109 C C 2.593 177.656 174.990 0.121 0.000 1.275 109 C CA 0.801 59.875 59.018 0.093 0.000 1.727 109 C CB -1.541 26.248 27.740 0.082 0.000 2.010 109 C HN 0.624 nan 8.230 nan 0.000 0.486 110 L N 1.458 122.727 121.223 0.077 0.000 2.079 110 L HA -0.168 4.181 4.340 0.016 0.000 0.210 110 L C 2.361 179.264 176.870 0.056 0.000 1.081 110 L CA 1.333 56.206 54.840 0.056 0.000 0.752 110 L CB -0.787 41.286 42.059 0.024 0.000 0.896 110 L HN 0.422 nan 8.230 nan 0.000 0.433 111 N N -0.126 118.609 118.700 0.058 0.000 2.084 111 N HA -0.146 4.603 4.740 0.016 0.000 0.190 111 N C 1.881 177.433 175.510 0.069 0.000 1.030 111 N CA 1.345 54.425 53.050 0.050 0.000 0.849 111 N CB -0.537 37.977 38.487 0.045 0.000 1.012 111 N HN 0.122 nan 8.380 nan 0.000 0.423 112 V N 1.454 121.438 119.914 0.117 0.000 2.427 112 V HA -0.123 4.006 4.120 0.016 0.000 0.248 112 V C 2.403 178.602 176.094 0.176 0.000 1.051 112 V CA 1.602 64.005 62.300 0.171 0.000 1.048 112 V CB -0.997 30.966 31.823 0.233 0.000 0.666 112 V HN 0.281 nan 8.190 nan 0.000 0.456 113 A N 0.207 123.140 122.820 0.188 0.000 1.933 113 A HA -0.273 4.056 4.320 0.016 0.000 0.218 113 A C 2.207 179.726 177.584 -0.108 0.000 1.175 113 A CA 2.138 54.146 52.037 -0.048 0.000 0.628 113 A CB -0.467 18.543 19.000 0.017 0.000 0.814 113 A HN 0.589 nan 8.150 nan 0.000 0.444 114 E N 0.210 120.390 120.200 -0.034 0.000 2.051 114 E HA -0.222 4.137 4.350 0.016 0.000 0.192 114 E C 1.977 178.552 176.600 -0.042 0.000 0.991 114 E CA 1.681 58.056 56.400 -0.041 0.000 0.799 114 E CB -0.315 29.375 29.700 -0.016 0.000 0.748 114 E HN 0.702 nan 8.360 nan 0.000 0.449 115 E N -0.519 119.672 120.200 -0.015 0.000 2.118 115 E HA -0.206 4.154 4.350 0.016 0.000 0.195 115 E C 1.599 178.181 176.600 -0.029 0.000 0.992 115 E CA 1.553 57.949 56.400 -0.007 0.000 0.804 115 E CB -0.062 29.652 29.700 0.025 0.000 0.741 115 E HN 0.385 nan 8.360 nan 0.000 0.458 116 M N -1.061 118.500 119.600 -0.065 0.000 2.371 116 M HA 0.213 4.702 4.480 0.016 0.000 0.246 116 M C 0.878 177.073 176.300 -0.175 0.000 1.103 116 M CA 0.544 55.783 55.300 -0.101 0.000 1.010 116 M CB 1.396 33.944 32.600 -0.086 0.000 1.457 116 M HN 0.262 nan 8.290 nan 0.000 0.486 117 G N 2.350 111.043 108.800 -0.178 0.000 2.225 117 G HA2 -0.203 3.766 3.960 0.016 0.000 0.264 117 G HA3 -0.203 3.766 3.960 0.016 0.000 0.264 117 G C -0.101 174.645 174.900 -0.257 0.000 1.060 117 G CA -0.012 44.984 45.100 -0.174 0.000 0.833 117 G HN 0.344 nan 8.290 nan 0.000 0.498 118 R N -0.757 119.495 120.500 -0.413 0.000 3.084 118 R HA 0.785 5.134 4.340 0.016 0.000 0.234 118 R C -0.240 175.856 176.300 -0.339 0.000 1.433 118 R CA -0.812 54.965 56.100 -0.538 0.000 1.053 118 R CB 0.644 30.155 30.300 -1.316 0.000 1.449 118 R HN 0.276 nan 8.270 nan 0.000 0.505 119 E N 0.615 120.695 120.200 -0.201 0.000 2.256 119 E HA 0.423 4.782 4.350 0.016 0.000 0.267 119 E C -0.908 175.783 176.600 0.151 0.000 0.892 119 E CA -0.905 55.478 56.400 -0.029 0.000 0.775 119 E CB 2.788 32.492 29.700 0.006 0.000 1.207 119 E HN 0.113 nan 8.360 nan 0.000 0.420 120 V N 2.939 122.898 119.914 0.075 0.000 2.459 120 V HA 0.387 4.517 4.120 0.016 0.000 0.295 120 V C -0.745 175.348 176.094 -0.000 0.000 1.029 120 V CA -0.637 61.738 62.300 0.126 0.000 0.874 120 V CB 0.747 32.611 31.823 0.069 0.000 0.985 120 V HN 0.470 nan 8.190 nan 0.000 0.438 121 F N 4.619 124.545 119.950 -0.040 0.000 2.427 121 F HA 0.550 5.086 4.527 0.015 0.000 0.346 121 F C -0.078 175.662 175.800 -0.100 0.000 1.120 121 F CA -0.721 57.233 58.000 -0.076 0.000 1.033 121 F CB 1.658 40.645 39.000 -0.021 0.000 1.126 121 F HN 0.290 nan 8.300 nan 0.000 0.462 122 L N 5.497 126.675 121.223 -0.075 0.000 2.265 122 L HA 0.452 4.802 4.340 0.016 0.000 0.288 122 L C -0.881 176.053 176.870 0.106 0.000 1.058 122 L CA -0.581 54.248 54.840 -0.018 0.000 0.809 122 L CB 0.696 42.682 42.059 -0.122 0.000 1.179 122 L HN 0.528 nan 8.230 nan 0.000 0.429 123 L N 5.035 126.316 121.223 0.097 0.000 2.325 123 L HA 0.316 4.666 4.340 0.016 0.000 0.284 123 L C 1.203 178.173 176.870 0.167 0.000 1.089 123 L CA 0.766 55.664 54.840 0.096 0.000 0.836 123 L CB 0.785 42.809 42.059 -0.058 0.000 1.184 123 L HN 0.903 nan 8.230 nan 0.000 0.444 124 T N 0.809 115.478 114.554 0.191 0.000 3.051 124 T HA 0.236 4.596 4.350 0.016 0.000 0.255 124 T C 0.557 175.363 174.700 0.177 0.000 1.085 124 T CA 0.279 62.496 62.100 0.196 0.000 1.109 124 T CB 0.088 69.066 68.868 0.182 0.000 0.921 124 T HN 0.620 nan 8.240 nan 0.000 0.488 125 E N -0.600 119.695 120.200 0.159 0.000 2.396 125 E HA 0.562 4.921 4.350 0.016 0.000 0.280 125 E C -1.885 174.799 176.600 0.140 0.000 1.065 125 E CA -0.802 55.682 56.400 0.140 0.000 0.831 125 E CB 1.829 31.584 29.700 0.092 0.000 1.272 125 E HN 0.237 nan 8.360 nan 0.000 0.443 126 M N 0.917 120.604 119.600 0.144 0.000 2.658 126 M HA 0.373 4.863 4.480 0.016 0.000 0.295 126 M C -0.145 176.211 176.300 0.094 0.000 1.248 126 M CA -0.723 54.685 55.300 0.180 0.000 0.843 126 M CB 2.304 35.114 32.600 0.350 0.000 1.749 126 M HN 0.549 nan 8.290 nan 0.000 0.464 127 S N -1.808 113.963 115.700 0.118 0.000 3.009 127 S HA 0.177 4.657 4.470 0.016 0.000 0.254 127 S C -0.017 174.589 174.600 0.010 0.000 1.004 127 S CA -0.769 57.440 58.200 0.014 0.000 1.119 127 S CB -0.445 62.773 63.200 0.030 0.000 1.075 127 S HN 0.803 nan 8.310 nan 0.000 0.618 128 H N 0.890 119.974 119.070 0.023 0.000 2.671 128 H HA 0.461 5.025 4.556 0.014 0.000 0.372 128 H C -3.123 172.210 175.328 0.009 0.000 1.227 128 H CA -1.723 54.336 56.048 0.018 0.000 1.426 128 H CB -0.974 28.802 29.762 0.025 0.000 1.480 128 H HN 0.002 nan 8.280 nan 0.000 0.611 129 P HA 0.087 nan 4.420 nan 0.000 0.264 129 P C 1.014 178.259 177.300 -0.091 0.000 1.193 129 P CA 1.701 64.765 63.100 -0.059 0.000 0.763 129 P CB 0.513 32.221 31.700 0.014 0.000 0.810 130 G N 2.668 111.372 108.800 -0.160 0.000 2.284 130 G HA2 -0.282 3.687 3.960 0.016 0.000 0.216 130 G HA3 -0.282 3.687 3.960 0.016 0.000 0.216 130 G C 1.190 175.941 174.900 -0.249 0.000 1.009 130 G CA 0.323 45.341 45.100 -0.136 0.000 0.625 130 G HN 0.645 nan 8.290 nan 0.000 0.501 131 A N 1.203 123.716 122.820 -0.512 0.000 2.070 131 A HA 0.120 4.450 4.320 0.016 0.000 0.220 131 A C 2.082 179.548 177.584 -0.197 0.000 1.159 131 A CA 2.221 54.023 52.037 -0.391 0.000 0.656 131 A CB -0.395 18.319 19.000 -0.475 0.000 0.800 131 A HN 0.798 nan 8.150 nan 0.000 0.453 132 E N 0.220 120.304 120.200 -0.194 0.000 2.268 132 E HA -0.162 4.198 4.350 0.016 0.000 0.195 132 E C 1.753 178.228 176.600 -0.208 0.000 0.995 132 E CA 1.040 57.349 56.400 -0.152 0.000 0.836 132 E CB -0.720 28.903 29.700 -0.129 0.000 0.763 132 E HN 0.725 nan 8.360 nan 0.000 0.491 133 M N -0.586 118.822 119.600 -0.320 0.000 2.086 133 M HA -0.025 4.465 4.480 0.016 0.000 0.261 133 M C 1.315 177.106 176.300 -0.848 0.000 1.067 133 M CA 1.910 56.809 55.300 -0.669 0.000 1.116 133 M CB -0.158 31.915 32.600 -0.878 0.000 1.348 133 M HN 0.079 nan 8.290 nan 0.000 0.407 134 F N -2.317 117.619 119.950 -0.023 0.000 2.671 134 F HA 0.252 4.780 4.527 0.001 0.000 0.303 134 F C 1.801 177.665 175.800 0.108 0.000 0.935 134 F CA -0.351 57.675 58.000 0.042 0.000 1.136 134 F CB 0.050 39.015 39.000 -0.058 0.000 0.929 134 F HN -0.131 nan 8.300 nan 0.000 0.659 135 I N 0.563 121.225 120.570 0.152 0.000 2.202 135 I HA -0.244 3.936 4.170 0.016 0.000 0.242 135 I C 2.191 178.403 176.117 0.158 0.000 1.091 135 I CA 1.567 62.965 61.300 0.164 0.000 1.368 135 I CB -0.363 37.689 38.000 0.086 0.000 1.058 135 I HN 0.215 nan 8.210 nan 0.000 0.410 136 Q N 0.334 120.176 119.800 0.069 0.000 2.124 136 Q HA -0.141 4.208 4.340 0.016 0.000 0.202 136 Q C 2.248 178.286 176.000 0.063 0.000 0.977 136 Q CA 1.517 57.348 55.803 0.046 0.000 0.850 136 Q CB -0.355 28.379 28.738 -0.007 0.000 0.901 136 Q HN 0.623 nan 8.270 nan 0.000 0.429 137 G N 0.049 108.896 108.800 0.079 0.000 2.534 137 G HA2 -0.080 3.890 3.960 0.016 0.000 0.217 137 G HA3 -0.080 3.890 3.960 0.016 0.000 0.217 137 G C 1.204 176.167 174.900 0.104 0.000 1.128 137 G CA 0.697 45.844 45.100 0.079 0.000 0.784 137 G HN 0.379 nan 8.290 nan 0.000 0.542 138 A N 0.244 123.162 122.820 0.164 0.000 2.220 138 A HA 0.674 5.004 4.320 0.016 0.000 0.211 138 A C 2.505 180.163 177.584 0.124 0.000 1.176 138 A CA 1.222 53.349 52.037 0.151 0.000 0.834 138 A CB -0.150 19.002 19.000 0.253 0.000 0.868 138 A HN 0.459 nan 8.150 nan 0.000 0.488 139 A N 0.885 123.778 122.820 0.120 0.000 1.883 139 A HA -0.203 4.126 4.320 0.016 0.000 0.217 139 A C 1.707 179.332 177.584 0.068 0.000 1.186 139 A CA 2.007 54.107 52.037 0.105 0.000 0.624 139 A CB -0.536 18.513 19.000 0.082 0.000 0.822 139 A HN 0.401 nan 8.150 nan 0.000 0.444 140 D N -0.845 119.579 120.400 0.039 0.000 2.117 140 D HA -0.139 4.511 4.640 0.016 0.000 0.197 140 D C 1.899 178.212 176.300 0.021 0.000 0.987 140 D CA 1.489 55.498 54.000 0.015 0.000 0.829 140 D CB -0.351 40.449 40.800 0.001 0.000 0.961 140 D HN 0.729 nan 8.370 nan 0.000 0.460 141 E N 0.071 120.287 120.200 0.027 0.000 2.106 141 E HA -0.104 4.255 4.350 0.016 0.000 0.192 141 E C 2.200 178.821 176.600 0.036 0.000 0.984 141 E CA 0.427 56.839 56.400 0.021 0.000 0.806 141 E CB -0.011 29.693 29.700 0.006 0.000 0.750 141 E HN 0.234 nan 8.360 nan 0.000 0.458 142 I N 0.796 121.403 120.570 0.061 0.000 2.226 142 I HA -0.251 3.928 4.170 0.016 0.000 0.245 142 I C 2.536 178.725 176.117 0.120 0.000 1.100 142 I CA 0.968 62.324 61.300 0.093 0.000 1.374 142 I CB -0.304 37.780 38.000 0.140 0.000 1.057 142 I HN 0.177 nan 8.210 nan 0.000 0.413 143 A N 0.853 123.736 122.820 0.104 0.000 1.902 143 A HA -0.207 4.123 4.320 0.016 0.000 0.217 143 A C 2.395 180.026 177.584 0.078 0.000 1.181 143 A CA 1.480 53.576 52.037 0.098 0.000 0.623 143 A CB -0.560 18.432 19.000 -0.012 0.000 0.818 143 A HN 0.309 nan 8.150 nan 0.000 0.443 144 R N -1.301 119.224 120.500 0.041 0.000 2.096 144 R HA -0.095 4.254 4.340 0.016 0.000 0.235 144 R C 2.347 178.680 176.300 0.055 0.000 1.127 144 R CA 1.515 57.634 56.100 0.032 0.000 0.968 144 R CB -0.428 29.880 30.300 0.014 0.000 0.861 144 R HN 0.708 nan 8.270 nan 0.000 0.440 145 M N 0.264 119.900 119.600 0.061 0.000 2.108 145 M HA -0.131 4.358 4.480 0.016 0.000 0.261 145 M C 2.049 178.401 176.300 0.087 0.000 1.066 145 M CA 2.207 57.543 55.300 0.059 0.000 1.107 145 M CB -0.396 32.233 32.600 0.049 0.000 1.356 145 M HN 0.243 nan 8.290 nan 0.000 0.406 146 G N -0.323 108.564 108.800 0.145 0.000 2.421 146 G HA2 -0.183 3.786 3.960 0.016 0.000 0.216 146 G HA3 -0.183 3.786 3.960 0.016 0.000 0.216 146 G C 1.322 176.339 174.900 0.195 0.000 1.171 146 G CA 1.111 46.322 45.100 0.186 0.000 0.775 146 G HN 0.415 nan 8.290 nan 0.000 0.543 147 V N 1.474 121.511 119.914 0.206 0.000 2.343 147 V HA -0.151 3.979 4.120 0.016 0.000 0.247 147 V C 2.470 178.614 176.094 0.084 0.000 1.051 147 V CA 2.136 64.523 62.300 0.146 0.000 1.036 147 V CB -0.435 31.429 31.823 0.068 0.000 0.654 147 V HN 0.267 nan 8.190 nan 0.000 0.451 148 D N -0.065 120.373 120.400 0.064 0.000 2.263 148 D HA -0.061 4.588 4.640 0.016 0.000 0.208 148 D C 1.754 178.077 176.300 0.037 0.000 0.971 148 D CA 1.003 55.027 54.000 0.041 0.000 0.867 148 D CB -0.041 40.777 40.800 0.031 0.000 0.929 148 D HN 0.369 nan 8.370 nan 0.000 0.492 149 L N -0.852 120.397 121.223 0.045 0.000 2.607 149 L HA 0.219 4.569 4.340 0.016 0.000 0.228 149 L C 1.322 178.206 176.870 0.025 0.000 1.123 149 L CA 0.166 55.025 54.840 0.031 0.000 0.890 149 L CB 0.150 42.226 42.059 0.028 0.000 1.103 149 L HN 0.064 nan 8.230 nan 0.000 0.468 150 G N 0.505 109.328 108.800 0.038 0.000 2.143 150 G HA2 -0.257 3.713 3.960 0.016 0.000 0.248 150 G HA3 -0.257 3.713 3.960 0.016 0.000 0.248 150 G C 0.306 175.212 174.900 0.010 0.000 0.991 150 G CA 0.118 45.235 45.100 0.029 0.000 0.689 150 G HN 0.115 nan 8.290 nan 0.000 0.522 151 V N 0.616 120.532 119.914 0.003 0.000 2.673 151 V HA 0.205 4.334 4.120 0.016 0.000 0.303 151 V C 1.415 177.462 176.094 -0.077 0.000 1.046 151 V CA 0.747 62.977 62.300 -0.117 0.000 1.126 151 V CB 1.390 33.061 31.823 -0.254 0.000 0.934 151 V HN 0.267 nan 8.190 nan 0.000 0.487 152 K N 2.347 122.652 120.400 -0.158 0.000 2.360 152 K HA 0.260 4.590 4.320 0.016 0.000 0.196 152 K C 0.099 176.653 176.600 -0.078 0.000 1.049 152 K CA 0.194 56.462 56.287 -0.031 0.000 1.049 152 K CB 0.355 32.826 32.500 -0.049 0.000 0.881 152 K HN 0.600 nan 8.250 nan 0.000 0.542 153 N N 0.455 118.884 118.700 -0.451 0.000 2.314 153 N HA 0.290 5.039 4.740 0.016 0.000 0.294 153 N C -1.172 173.938 175.510 -0.667 0.000 1.029 153 N CA -0.365 52.334 53.050 -0.585 0.000 0.845 153 N CB 1.550 39.197 38.487 -1.401 0.000 1.321 153 N HN -0.137 nan 8.380 nan 0.000 0.481 154 Y N -0.391 119.883 120.300 -0.043 0.000 2.524 154 Y HA 0.463 5.022 4.550 0.015 0.000 0.347 154 Y C -0.208 175.827 175.900 0.226 0.000 1.005 154 Y CA -0.910 57.249 58.100 0.099 0.000 1.025 154 Y CB 1.905 40.390 38.460 0.042 0.000 1.275 154 Y HN 0.092 nan 8.280 nan 0.000 0.460 155 V N 1.983 122.101 119.914 0.339 0.000 2.448 155 V HA 0.905 5.034 4.120 0.016 0.000 0.295 155 V C -0.007 176.184 176.094 0.162 0.000 1.025 155 V CA -0.588 61.844 62.300 0.220 0.000 0.859 155 V CB 1.459 33.367 31.823 0.143 0.000 0.988 155 V HN 0.927 nan 8.190 nan 0.000 0.431 156 G N 4.638 113.505 108.800 0.112 0.000 2.619 156 G HA2 0.806 4.776 3.960 0.016 0.000 0.296 156 G HA3 0.806 4.776 3.960 0.016 0.000 0.296 156 G C -3.232 171.704 174.900 0.060 0.000 1.334 156 G CA -1.553 43.597 45.100 0.082 0.000 0.934 156 G HN 0.498 nan 8.290 nan 0.000 0.476 157 P HA 0.212 nan 4.420 nan 0.000 0.276 157 P C 0.410 177.732 177.300 0.038 0.000 1.244 157 P CA -0.322 62.807 63.100 0.049 0.000 0.801 157 P CB 1.829 33.561 31.700 0.054 0.000 1.006 158 S N -2.286 113.437 115.700 0.038 0.000 2.701 158 S HA 0.007 4.487 4.470 0.016 0.000 0.242 158 S C 1.429 176.050 174.600 0.034 0.000 1.025 158 S CA 0.397 58.622 58.200 0.041 0.000 1.016 158 S CB -1.294 61.934 63.200 0.048 0.000 0.977 158 S HN 0.535 nan 8.310 nan 0.000 0.546 159 T N 1.029 115.600 114.554 0.028 0.000 2.737 159 T HA -0.073 4.287 4.350 0.016 0.000 0.269 159 T C 0.916 175.626 174.700 0.016 0.000 1.040 159 T CA 0.815 62.928 62.100 0.021 0.000 1.142 159 T CB -0.541 68.337 68.868 0.017 0.000 0.861 159 T HN 0.407 nan 8.240 nan 0.000 0.456 160 R N 1.807 122.314 120.500 0.011 0.000 2.332 160 R HA 0.306 4.655 4.340 0.016 0.000 0.306 160 R C -2.233 174.070 176.300 0.004 0.000 1.117 160 R CA -2.096 54.006 56.100 0.003 0.000 1.108 160 R CB 1.451 31.743 30.300 -0.013 0.000 1.126 160 R HN 0.232 nan 8.270 nan 0.000 0.548 161 P HA -0.262 nan 4.420 nan 0.000 0.217 161 P C 1.187 178.474 177.300 -0.022 0.000 1.148 161 P CA 1.192 64.346 63.100 0.088 0.000 0.828 161 P CB 0.294 32.095 31.700 0.168 0.000 0.783 162 E N -0.299 119.873 120.200 -0.046 0.000 2.204 162 E HA -0.187 4.173 4.350 0.016 0.000 0.194 162 E C 1.772 178.241 176.600 -0.217 0.000 0.989 162 E CA 1.035 57.348 56.400 -0.146 0.000 0.824 162 E CB -0.630 29.034 29.700 -0.062 0.000 0.756 162 E HN 0.153 nan 8.360 nan 0.000 0.477 163 R N 0.359 120.773 120.500 -0.143 0.000 2.090 163 R HA 0.022 4.372 4.340 0.016 0.000 0.228 163 R C 2.405 178.595 176.300 -0.182 0.000 1.110 163 R CA 0.523 56.546 56.100 -0.130 0.000 0.973 163 R CB -0.900 29.361 30.300 -0.066 0.000 0.869 163 R HN 0.237 nan 8.270 nan 0.000 0.440 164 L N 0.902 122.005 121.223 -0.199 0.000 2.131 164 L HA -0.112 4.238 4.340 0.016 0.000 0.210 164 L C 2.365 178.939 176.870 -0.493 0.000 1.092 164 L CA 1.665 56.376 54.840 -0.214 0.000 0.759 164 L CB -0.726 41.301 42.059 -0.053 0.000 0.903 164 L HN 0.090 nan 8.230 nan 0.000 0.435 165 S N -1.001 114.147 115.700 -0.921 0.000 2.383 165 S HA -0.220 4.259 4.470 0.016 0.000 0.227 165 S C 2.258 176.583 174.600 -0.458 0.000 1.026 165 S CA 1.190 58.714 58.200 -1.126 0.000 0.981 165 S CB -0.234 62.250 63.200 -1.194 0.000 0.818 165 S HN 0.474 nan 8.310 nan 0.000 0.472 166 R N 0.820 121.132 120.500 -0.313 0.000 2.081 166 R HA 0.031 4.381 4.340 0.016 0.000 0.235 166 R C 2.149 178.354 176.300 -0.158 0.000 1.131 166 R CA 1.648 57.638 56.100 -0.182 0.000 0.960 166 R CB -1.137 29.084 30.300 -0.131 0.000 0.856 166 R HN 0.466 nan 8.270 nan 0.000 0.436 167 L N 0.638 121.761 121.223 -0.167 0.000 2.017 167 L HA -0.063 4.287 4.340 0.016 0.000 0.208 167 L C 2.297 179.060 176.870 -0.178 0.000 1.073 167 L CA 2.073 56.822 54.840 -0.152 0.000 0.745 167 L CB -0.821 41.166 42.059 -0.120 0.000 0.894 167 L HN 0.178 nan 8.230 nan 0.000 0.432 168 R N 0.323 120.723 120.500 -0.166 0.000 2.105 168 R HA -0.224 4.126 4.340 0.016 0.000 0.239 168 R C 2.263 178.504 176.300 -0.098 0.000 1.135 168 R CA 1.981 58.015 56.100 -0.110 0.000 0.967 168 R CB -0.697 29.588 30.300 -0.024 0.000 0.861 168 R HN 0.690 nan 8.270 nan 0.000 0.442 169 E N -0.231 119.903 120.200 -0.110 0.000 2.085 169 E HA -0.195 4.165 4.350 0.016 0.000 0.194 169 E C 1.834 178.386 176.600 -0.081 0.000 0.994 169 E CA 1.791 58.144 56.400 -0.080 0.000 0.801 169 E CB -0.167 29.484 29.700 -0.082 0.000 0.743 169 E HN 0.496 nan 8.360 nan 0.000 0.453 170 I N 1.338 121.843 120.570 -0.107 0.000 2.353 170 I HA -0.191 3.988 4.170 0.016 0.000 0.248 170 I C 2.504 178.541 176.117 -0.134 0.000 1.119 170 I CA 0.897 62.133 61.300 -0.105 0.000 1.417 170 I CB -0.206 37.729 38.000 -0.108 0.000 1.078 170 I HN 0.313 nan 8.210 nan 0.000 0.421 171 I N -1.418 119.024 120.570 -0.213 0.000 3.419 171 I HA 0.392 4.571 4.170 0.016 0.000 0.286 171 I C 1.045 177.086 176.117 -0.127 0.000 1.268 171 I CA 0.227 61.361 61.300 -0.276 0.000 1.414 171 I CB -0.647 36.960 38.000 -0.655 0.000 1.074 171 I HN 0.205 nan 8.210 nan 0.000 0.457 172 G N 1.789 110.540 108.800 -0.083 0.000 2.795 172 G HA2 -0.208 3.761 3.960 0.016 0.000 0.664 172 G HA3 -0.208 3.761 3.960 0.016 0.000 0.664 172 G C 0.048 174.941 174.900 -0.010 0.000 1.381 172 G CA -0.014 45.068 45.100 -0.031 0.000 0.853 172 G HN 0.288 nan 8.290 nan 0.000 0.545 173 Q N -0.361 119.447 119.800 0.013 0.000 2.389 173 Q HA 0.015 4.365 4.340 0.016 0.000 0.204 173 Q C 1.836 177.863 176.000 0.046 0.000 0.944 173 Q CA 1.570 57.391 55.803 0.030 0.000 0.908 173 Q CB 0.049 28.806 28.738 0.031 0.000 1.002 173 Q HN 0.662 nan 8.270 nan 0.000 0.493 174 D N 0.561 120.989 120.400 0.046 0.000 2.194 174 D HA 0.001 4.650 4.640 0.016 0.000 0.204 174 D C 0.399 176.758 176.300 0.099 0.000 0.964 174 D CA 0.323 54.361 54.000 0.063 0.000 0.846 174 D CB 0.130 40.959 40.800 0.048 0.000 0.962 174 D HN -0.037 nan 8.370 nan 0.000 0.490 175 S N 0.326 116.088 115.700 0.103 0.000 2.573 175 S HA 0.051 4.531 4.470 0.016 0.000 0.277 175 S C -0.048 174.685 174.600 0.222 0.000 1.346 175 S CA -0.390 57.915 58.200 0.175 0.000 1.034 175 S CB 0.449 63.759 63.200 0.184 0.000 0.879 175 S HN 0.078 nan 8.310 nan 0.000 0.528 176 F N 2.590 122.590 119.950 0.083 0.000 2.410 176 F HA 0.592 5.128 4.527 0.016 0.000 0.349 176 F C -0.579 175.309 175.800 0.147 0.000 1.117 176 F CA -1.010 57.032 58.000 0.071 0.000 1.104 176 F CB 0.717 39.712 39.000 -0.009 0.000 1.122 176 F HN 0.322 nan 8.300 nan 0.000 0.483 177 L N 8.721 129.717 121.223 -0.377 0.000 2.381 177 L HA 0.619 4.969 4.340 0.016 0.000 0.274 177 L C -1.136 175.551 176.870 -0.305 0.000 0.988 177 L CA -0.722 54.020 54.840 -0.162 0.000 0.824 177 L CB 1.423 43.451 42.059 -0.053 0.000 1.263 177 L HN 0.570 nan 8.230 nan 0.000 0.410 178 I N 1.160 121.682 120.570 -0.080 0.000 2.693 178 I HA 0.915 5.094 4.170 0.016 0.000 0.303 178 I C -0.539 175.584 176.117 0.009 0.000 1.025 178 I CA -0.453 60.810 61.300 -0.062 0.000 1.086 178 I CB 2.150 40.155 38.000 0.009 0.000 1.268 178 I HN 0.635 nan 8.210 nan 0.000 0.440 179 S N 3.895 119.594 115.700 -0.002 0.000 2.547 179 S HA 0.641 5.120 4.470 0.016 0.000 0.270 179 S C -2.918 171.689 174.600 0.012 0.000 1.150 179 S CA -1.018 57.193 58.200 0.019 0.000 0.850 179 S CB 2.141 65.360 63.200 0.032 0.000 1.118 179 S HN 0.546 nan 8.310 nan 0.000 0.461 180 P HA 0.367 nan 4.420 nan 0.000 0.269 180 P C -0.325 176.983 177.300 0.013 0.000 1.209 180 P CA 0.067 63.175 63.100 0.014 0.000 0.776 180 P CB 0.488 32.200 31.700 0.021 0.000 0.876 188 D N 0.260 120.670 120.400 0.016 0.000 2.401 188 D HA 0.388 5.037 4.640 0.016 0.000 0.254 188 D C -0.986 175.317 176.300 0.005 0.000 1.192 188 D CA -1.215 52.789 54.000 0.007 0.000 0.885 188 D CB 1.611 42.415 40.800 0.006 0.000 1.147 188 D HN -0.026 nan 8.370 nan 0.000 0.478 189 P HA -0.094 nan 4.420 nan 0.000 0.216 189 P C 1.333 178.620 177.300 -0.021 0.000 1.150 189 P CA 1.265 64.359 63.100 -0.010 0.000 0.843 189 P CB 0.083 31.774 31.700 -0.016 0.000 0.787 190 G N 0.090 108.875 108.800 -0.025 0.000 2.446 190 G HA2 -0.250 3.719 3.960 0.016 0.000 0.217 190 G HA3 -0.250 3.719 3.960 0.016 0.000 0.217 190 G C 1.550 176.414 174.900 -0.060 0.000 1.168 190 G CA 0.689 45.764 45.100 -0.041 0.000 0.771 190 G HN 0.200 nan 8.290 nan 0.000 0.551 191 E N 0.342 120.524 120.200 -0.030 0.000 2.072 191 E HA -0.076 4.284 4.350 0.016 0.000 0.191 191 E C 2.846 179.439 176.600 -0.012 0.000 0.985 191 E CA 1.340 57.730 56.400 -0.016 0.000 0.801 191 E CB -0.777 28.956 29.700 0.056 0.000 0.750 191 E HN 0.341 nan 8.360 nan 0.000 0.452 192 T N 1.923 116.495 114.554 0.029 0.000 2.746 192 T HA -0.092 4.267 4.350 0.016 0.000 0.267 192 T C 2.022 176.724 174.700 0.002 0.000 1.039 192 T CA 0.790 62.932 62.100 0.071 0.000 1.142 192 T CB -0.215 68.681 68.868 0.047 0.000 0.866 192 T HN 0.093 nan 8.240 nan 0.000 0.444 193 L N 0.553 121.739 121.223 -0.062 0.000 2.551 193 L HA 0.047 4.397 4.340 0.016 0.000 0.228 193 L C 2.570 179.331 176.870 -0.182 0.000 1.153 193 L CA 0.646 55.434 54.840 -0.087 0.000 0.851 193 L CB -0.362 41.658 42.059 -0.065 0.000 0.959 193 L HN 0.181 nan 8.230 nan 0.000 0.451 194 R N -0.791 119.491 120.500 -0.364 0.000 2.189 194 R HA -0.069 4.280 4.340 0.016 0.000 0.223 194 R C 1.418 177.290 176.300 -0.714 0.000 1.092 194 R CA 1.264 56.974 56.100 -0.650 0.000 0.989 194 R CB -0.024 29.647 30.300 -1.049 0.000 0.876 194 R HN 0.343 nan 8.270 nan 0.000 0.457 195 F N -0.691 119.242 119.950 -0.027 0.000 2.640 195 F HA 0.356 4.893 4.527 0.016 0.000 0.285 195 F C 0.977 176.745 175.800 -0.052 0.000 1.031 195 F CA -0.650 57.328 58.000 -0.035 0.000 1.240 195 F CB 0.183 39.163 39.000 -0.034 0.000 1.011 195 F HN -0.151 nan 8.300 nan 0.000 0.656 196 A N 0.713 123.590 122.820 0.095 0.000 2.316 196 A HA 0.242 4.572 4.320 0.016 0.000 0.284 196 A C 0.587 178.129 177.584 -0.070 0.000 1.115 196 A CA -0.374 51.659 52.037 -0.007 0.000 0.812 196 A CB 0.216 19.212 19.000 -0.006 0.000 1.064 196 A HN 0.243 nan 8.150 nan 0.000 0.489 197 D N 0.552 120.845 120.400 -0.177 0.000 2.234 197 D HA 0.209 4.858 4.640 0.016 0.000 0.205 197 D C 0.667 176.913 176.300 -0.091 0.000 0.962 197 D CA 1.758 55.665 54.000 -0.154 0.000 0.855 197 D CB 0.282 40.899 40.800 -0.305 0.000 0.951 197 D HN 0.673 nan 8.370 nan 0.000 0.500 198 A N 0.538 123.274 122.820 -0.141 0.000 2.572 198 A HA 0.600 4.929 4.320 0.016 0.000 0.295 198 A C -0.801 176.765 177.584 -0.029 0.000 1.072 198 A CA -0.816 51.206 52.037 -0.025 0.000 0.691 198 A CB 1.316 20.360 19.000 0.075 0.000 1.291 198 A HN 0.109 nan 8.150 nan 0.000 0.404 199 I N -0.968 119.601 120.570 -0.001 0.000 2.648 199 I HA 0.772 4.951 4.170 0.016 0.000 0.304 199 I C -0.900 175.220 176.117 0.004 0.000 1.009 199 I CA -0.965 60.334 61.300 -0.002 0.000 1.114 199 I CB 1.658 39.657 38.000 -0.001 0.000 1.293 199 I HN 0.466 nan 8.210 nan 0.000 0.449 200 I N 5.126 125.696 120.570 0.000 0.000 2.339 200 I HA 0.475 4.654 4.170 0.016 0.000 0.290 200 I C -0.650 175.470 176.117 0.005 0.000 0.994 200 I CA -0.854 60.446 61.300 -0.000 0.000 1.191 200 I CB 1.795 39.788 38.000 -0.011 0.000 1.343 200 I HN 0.333 nan 8.210 nan 0.000 0.458 201 V N 5.362 125.283 119.914 0.010 0.000 2.588 201 V HA 0.637 4.767 4.120 0.016 0.000 0.304 201 V C 0.499 176.611 176.094 0.029 0.000 1.042 201 V CA -0.248 62.054 62.300 0.003 0.000 0.877 201 V CB 1.510 33.326 31.823 -0.012 0.000 0.996 201 V HN 0.969 nan 8.190 nan 0.000 0.425 202 G N 2.903 111.706 108.800 0.006 0.000 2.560 202 G HA2 0.144 4.114 3.960 0.016 0.000 0.212 202 G HA3 0.144 4.114 3.960 0.016 0.000 0.212 202 G C 1.035 175.679 174.900 -0.426 0.000 2.038 202 G CA -0.175 44.960 45.100 0.058 0.000 0.728 202 G HN 0.523 nan 8.290 nan 0.000 0.784 203 R N 0.979 121.067 120.500 -0.687 0.000 2.117 203 R HA -0.112 4.237 4.340 0.016 0.000 0.243 203 R C 2.925 178.891 176.300 -0.557 0.000 1.143 203 R CA 1.846 57.335 56.100 -1.018 0.000 0.968 203 R CB -0.362 29.647 30.300 -0.485 0.000 0.863 203 R HN 0.476 nan 8.270 nan 0.000 0.444 204 S N 0.029 115.546 115.700 -0.304 0.000 2.469 204 S HA -0.085 4.394 4.470 0.016 0.000 0.238 204 S C 1.808 176.315 174.600 -0.154 0.000 0.998 204 S CA 0.917 59.008 58.200 -0.182 0.000 0.957 204 S CB -0.187 62.942 63.200 -0.118 0.000 0.764 204 S HN 0.261 nan 8.310 nan 0.000 0.514 205 I N 0.049 120.518 120.570 -0.169 0.000 2.899 205 I HA 0.072 4.251 4.170 0.016 0.000 0.257 205 I C 2.335 178.434 176.117 -0.030 0.000 1.115 205 I CA 0.578 61.833 61.300 -0.076 0.000 1.451 205 I CB -0.276 37.714 38.000 -0.016 0.000 1.251 205 I HN 0.395 nan 8.210 nan 0.000 0.456 206 Y N 0.690 120.989 120.300 -0.001 0.000 2.516 206 Y HA 0.192 4.751 4.550 0.015 0.000 0.291 206 Y C 1.658 177.563 175.900 0.009 0.000 1.131 206 Y CA 0.636 58.741 58.100 0.008 0.000 1.281 206 Y CB -0.851 37.620 38.460 0.017 0.000 1.013 206 Y HN 0.030 nan 8.280 nan 0.000 0.554 207 L N 0.633 121.811 121.223 -0.075 0.000 2.640 207 L HA 0.459 4.808 4.340 0.016 0.000 0.230 207 L C 1.250 178.111 176.870 -0.014 0.000 1.123 207 L CA -0.191 54.648 54.840 -0.002 0.000 0.900 207 L CB -0.285 41.727 42.059 -0.078 0.000 1.146 207 L HN 0.251 nan 8.230 nan 0.000 0.484 208 A N 0.192 122.994 122.820 -0.029 0.000 2.445 208 A HA 0.011 4.341 4.320 0.016 0.000 0.242 208 A C 0.790 178.375 177.584 0.002 0.000 1.075 208 A CA -0.228 51.795 52.037 -0.023 0.000 0.777 208 A CB 0.236 19.216 19.000 -0.034 0.000 1.013 208 A HN 0.170 nan 8.150 nan 0.000 0.493 209 D N 0.328 120.727 120.400 -0.002 0.000 2.149 209 D HA -0.101 4.549 4.640 0.016 0.000 0.198 209 D C 0.323 176.629 176.300 0.010 0.000 0.990 209 D CA 1.679 55.683 54.000 0.006 0.000 0.839 209 D CB 0.071 40.872 40.800 0.002 0.000 0.948 209 D HN 0.529 nan 8.370 nan 0.000 0.460 210 N N -0.435 118.267 118.700 0.003 0.000 2.804 210 N HA 0.152 4.902 4.740 0.016 0.000 0.251 210 N C -2.228 173.283 175.510 0.002 0.000 1.250 210 N CA -1.865 51.189 53.050 0.007 0.000 0.820 210 N CB 1.570 40.058 38.487 0.002 0.000 1.156 210 N HN -0.253 nan 8.380 nan 0.000 0.512 211 P HA -0.105 nan 4.420 nan 0.000 0.216 211 P C 1.043 178.348 177.300 0.009 0.000 1.150 211 P CA 1.243 64.352 63.100 0.016 0.000 0.843 211 P CB 0.333 32.058 31.700 0.042 0.000 0.787 212 A N 0.095 122.940 122.820 0.043 0.000 1.883 212 A HA -0.169 4.160 4.320 0.016 0.000 0.217 212 A C 2.354 179.903 177.584 -0.058 0.000 1.186 212 A CA 2.354 54.447 52.037 0.094 0.000 0.624 212 A CB -1.628 17.469 19.000 0.162 0.000 0.822 212 A HN 0.213 nan 8.150 nan 0.000 0.444 213 A N -0.386 122.405 122.820 -0.048 0.000 1.930 213 A HA 0.205 4.535 4.320 0.016 0.000 0.217 213 A C 2.483 179.982 177.584 -0.142 0.000 1.175 213 A CA 1.976 53.957 52.037 -0.093 0.000 0.627 213 A CB -0.929 18.044 19.000 -0.044 0.000 0.815 213 A HN 1.038 nan 8.150 nan 0.000 0.443 214 A N -0.014 122.741 122.820 -0.109 0.000 1.877 214 A HA 0.167 4.497 4.320 0.016 0.000 0.216 214 A C 2.522 180.012 177.584 -0.157 0.000 1.186 214 A CA 2.087 54.059 52.037 -0.109 0.000 0.620 214 A CB -1.062 17.893 19.000 -0.074 0.000 0.822 214 A HN 1.023 nan 8.150 nan 0.000 0.443 215 A N -0.092 122.612 122.820 -0.193 0.000 1.877 215 A HA 0.143 4.473 4.320 0.016 0.000 0.216 215 A C 2.532 179.839 177.584 -0.461 0.000 1.186 215 A CA 2.224 54.114 52.037 -0.245 0.000 0.620 215 A CB -1.123 17.788 19.000 -0.150 0.000 0.822 215 A HN 1.107 nan 8.150 nan 0.000 0.443 216 A N -0.510 121.831 122.820 -0.799 0.000 1.908 216 A HA 0.061 4.391 4.320 0.016 0.000 0.218 216 A C 2.416 179.807 177.584 -0.322 0.000 1.181 216 A CA 2.088 53.646 52.037 -0.798 0.000 0.627 216 A CB -1.410 17.176 19.000 -0.690 0.000 0.818 216 A HN 0.768 nan 8.150 nan 0.000 0.445 217 G N -0.778 107.886 108.800 -0.228 0.000 2.408 217 G HA2 0.049 4.018 3.960 0.016 0.000 0.217 217 G HA3 0.049 4.018 3.960 0.016 0.000 0.217 217 G C 1.724 176.561 174.900 -0.105 0.000 1.150 217 G CA 1.350 46.371 45.100 -0.131 0.000 0.776 217 G HN 0.799 nan 8.290 nan 0.000 0.542 218 A N 0.754 123.505 122.820 -0.115 0.000 1.902 218 A HA 0.064 4.393 4.320 0.016 0.000 0.217 218 A C 2.377 179.926 177.584 -0.059 0.000 1.181 218 A CA 1.213 53.204 52.037 -0.077 0.000 0.623 218 A CB -0.336 18.621 19.000 -0.071 0.000 0.818 218 A HN 0.371 nan 8.150 nan 0.000 0.443 219 I N -0.449 120.077 120.570 -0.072 0.000 2.315 219 I HA -0.182 3.997 4.170 0.016 0.000 0.248 219 I C 2.398 178.502 176.117 -0.021 0.000 1.117 219 I CA 0.944 62.227 61.300 -0.028 0.000 1.404 219 I CB -0.277 37.722 38.000 -0.001 0.000 1.071 219 I HN 0.287 nan 8.210 nan 0.000 0.419 220 E N 0.879 121.056 120.200 -0.039 0.000 2.031 220 E HA -0.193 4.166 4.350 0.016 0.000 0.193 220 E C 2.391 178.977 176.600 -0.022 0.000 0.994 220 E CA 1.905 58.290 56.400 -0.026 0.000 0.800 220 E CB -0.483 29.196 29.700 -0.035 0.000 0.752 220 E HN 0.539 nan 8.360 nan 0.000 0.447 221 S N 1.097 116.779 115.700 -0.030 0.000 2.368 221 S HA -0.124 4.355 4.470 0.016 0.000 0.225 221 S C 2.270 176.857 174.600 -0.021 0.000 1.030 221 S CA 1.011 59.196 58.200 -0.026 0.000 0.999 221 S CB -0.695 62.487 63.200 -0.031 0.000 0.844 221 S HN 0.179 nan 8.310 nan 0.000 0.459 222 I N 1.202 121.761 120.570 -0.019 0.000 2.264 222 I HA -0.129 4.051 4.170 0.016 0.000 0.248 222 I C 0.983 177.095 176.117 -0.009 0.000 1.111 222 I CA 0.992 62.284 61.300 -0.013 0.000 1.382 222 I CB -0.497 37.500 38.000 -0.004 0.000 1.060 222 I HN 0.340 nan 8.210 nan 0.000 0.418 223 K N 0.000 120.397 120.400 -0.005 0.000 2.780 223 K HA 0.000 4.329 4.320 0.016 0.000 0.191 223 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 223 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543