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 1yd9_1_B DATA FIRST_RESID 6 DATA SEQUENCE GFTVLSTKSL FLGQKLQVVQ ADIASIDSDA VVHPTNTDFY IGGEVGSTLE DATA SEQUENCE KKGGKEFVEA VLELRKKNGP LEVAGAAVSA GHGLPAKFVI HCNSPVWGSD DATA SEQUENCE KCEELLEKTV KNCLALADDR KLKSIAFPSI GSGRNGFPKQ TAAQLILKAI DATA SEQUENCE SSYFVSTMSS SIKTVYFVLF DSESIGIYVQ EMAKLDA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 6 G C 0.000 175.005 174.900 0.176 0.000 0.946 6 G CA 0.000 45.148 45.100 0.079 0.000 0.502 7 F N 1.262 121.192 119.950 -0.033 0.000 2.637 7 F HA 0.492 5.019 4.527 0.000 0.000 0.316 7 F C -1.713 174.072 175.800 -0.024 0.000 1.023 7 F CA -0.263 57.709 58.000 -0.047 0.000 1.071 7 F CB 0.974 39.929 39.000 -0.075 0.000 1.319 7 F HN 0.026 nan 8.300 nan 0.000 0.541 8 T N 5.502 119.626 114.554 -0.716 0.000 2.928 8 T HA 0.518 4.868 4.350 0.001 0.000 0.296 8 T C -1.249 173.096 174.700 -0.591 0.000 1.000 8 T CA -0.675 61.129 62.100 -0.493 0.000 0.989 8 T CB 1.993 70.731 68.868 -0.217 0.000 1.005 8 T HN 0.397 nan 8.240 nan 0.000 0.442 9 V N 5.070 124.747 119.914 -0.395 0.000 2.432 9 V HA 0.226 4.346 4.120 0.001 0.000 0.271 9 V C 1.068 177.100 176.094 -0.102 0.000 1.046 9 V CA -0.063 62.111 62.300 -0.209 0.000 0.945 9 V CB 0.615 32.418 31.823 -0.034 0.000 0.992 9 V HN 0.835 nan 8.190 nan 0.000 0.471 10 L N 3.215 124.396 121.223 -0.070 0.000 2.221 10 L HA 0.253 4.594 4.340 0.001 0.000 0.202 10 L C 0.994 177.867 176.870 0.004 0.000 1.074 10 L CA 0.816 55.635 54.840 -0.035 0.000 0.795 10 L CB 0.230 42.269 42.059 -0.032 0.000 0.960 10 L HN 0.663 nan 8.230 nan 0.000 0.458 11 S N -1.446 114.276 115.700 0.036 0.000 2.537 11 S HA 0.535 5.005 4.470 0.001 0.000 0.271 11 S C -0.934 173.717 174.600 0.085 0.000 1.148 11 S CA -0.456 57.777 58.200 0.055 0.000 0.868 11 S CB 2.028 65.263 63.200 0.058 0.000 1.115 11 S HN 0.024 nan 8.310 nan 0.000 0.461 12 T N 3.230 117.828 114.554 0.074 0.000 2.876 12 T HA 0.617 4.968 4.350 0.001 0.000 0.289 12 T C -1.315 173.427 174.700 0.070 0.000 1.014 12 T CA -0.689 61.459 62.100 0.081 0.000 0.986 12 T CB 1.601 70.509 68.868 0.066 0.000 1.021 12 T HN 0.424 nan 8.240 nan 0.000 0.458 13 K N 1.729 122.175 120.400 0.076 0.000 2.535 13 K HA 0.528 4.849 4.320 0.001 0.000 0.253 13 K C -0.953 175.668 176.600 0.035 0.000 0.953 13 K CA -0.412 55.907 56.287 0.054 0.000 0.863 13 K CB 1.083 33.623 32.500 0.067 0.000 1.111 13 K HN 0.476 nan 8.250 nan 0.000 0.431 14 S N 4.905 120.620 115.700 0.025 0.000 2.411 14 S HA 0.390 4.861 4.470 0.001 0.000 0.294 14 S C -0.088 174.516 174.600 0.007 0.000 1.115 14 S CA -0.738 57.476 58.200 0.023 0.000 1.071 14 S CB 0.020 63.249 63.200 0.048 0.000 0.967 14 S HN 0.495 nan 8.310 nan 0.000 0.488 15 L N 3.568 124.779 121.223 -0.019 0.000 2.417 15 L HA 0.305 4.645 4.340 0.001 0.000 0.268 15 L C 1.357 178.274 176.870 0.079 0.000 1.158 15 L CA -0.311 54.496 54.840 -0.055 0.000 0.819 15 L CB 0.187 42.223 42.059 -0.039 0.000 1.112 15 L HN 0.721 nan 8.230 nan 0.000 0.458 16 F N 1.298 121.246 119.950 -0.003 0.000 2.154 16 F HA -0.243 4.284 4.527 0.000 0.000 0.301 16 F C 1.915 177.700 175.800 -0.026 0.000 1.087 16 F CA 0.555 58.550 58.000 -0.009 0.000 1.274 16 F CB -0.039 38.963 39.000 0.003 0.000 1.009 16 F HN 0.470 nan 8.300 nan 0.000 0.485 17 L N -0.081 121.232 121.223 0.149 0.000 2.650 17 L HA 0.075 4.415 4.340 0.001 0.000 0.235 17 L C 1.635 178.482 176.870 -0.037 0.000 1.149 17 L CA 0.761 55.626 54.840 0.042 0.000 0.887 17 L CB -0.767 41.304 42.059 0.020 0.000 1.021 17 L HN 0.454 nan 8.230 nan 0.000 0.441 18 G N -0.819 107.964 108.800 -0.029 0.000 2.179 18 G HA2 -0.231 3.729 3.960 0.001 0.000 0.220 18 G HA3 -0.231 3.729 3.960 0.001 0.000 0.220 18 G C 0.081 174.900 174.900 -0.135 0.000 0.990 18 G CA -0.384 44.677 45.100 -0.065 0.000 0.646 18 G HN 0.392 nan 8.290 nan 0.000 0.517 19 Q N 0.409 120.072 119.800 -0.227 0.000 2.214 19 Q HA 0.657 4.997 4.340 0.001 0.000 0.251 19 Q C 0.186 176.095 176.000 -0.153 0.000 0.936 19 Q CA -0.266 55.357 55.803 -0.301 0.000 0.894 19 Q CB 1.303 29.624 28.738 -0.695 0.000 1.252 19 Q HN 0.604 nan 8.270 nan 0.000 0.448 20 K N 1.014 121.341 120.400 -0.123 0.000 2.324 20 K HA 0.600 4.921 4.320 0.001 0.000 0.253 20 K C -1.223 175.337 176.600 -0.067 0.000 0.932 20 K CA -0.642 55.608 56.287 -0.062 0.000 0.799 20 K CB 1.145 33.621 32.500 -0.040 0.000 1.154 20 K HN 0.444 nan 8.250 nan 0.000 0.425 21 L N 2.895 124.125 121.223 0.012 0.000 2.282 21 L HA 0.386 4.727 4.340 0.001 0.000 0.288 21 L C -0.394 176.530 176.870 0.089 0.000 1.033 21 L CA -0.711 54.157 54.840 0.047 0.000 0.807 21 L CB 1.490 43.709 42.059 0.267 0.000 1.209 21 L HN 0.648 nan 8.230 nan 0.000 0.423 22 Q N 2.481 122.306 119.800 0.043 0.000 2.304 22 Q HA 0.440 4.780 4.340 0.001 0.000 0.270 22 Q C -1.168 174.987 176.000 0.257 0.000 1.035 22 Q CA -0.692 55.207 55.803 0.160 0.000 0.781 22 Q CB 3.502 32.349 28.738 0.181 0.000 1.261 22 Q HN 0.382 nan 8.270 nan 0.000 0.444 23 V N 3.503 123.569 119.914 0.253 0.000 2.498 23 V HA 0.377 4.497 4.120 0.001 0.000 0.279 23 V C 0.154 176.303 176.094 0.093 0.000 1.048 23 V CA -0.292 62.139 62.300 0.218 0.000 0.967 23 V CB 1.018 32.930 31.823 0.148 0.000 0.988 23 V HN 0.584 nan 8.190 nan 0.000 0.473 24 V N 2.968 122.914 119.914 0.053 0.000 3.130 24 V HA 0.730 4.850 4.120 0.001 0.000 0.310 24 V C -0.920 175.114 176.094 -0.101 0.000 1.158 24 V CA -0.964 61.267 62.300 -0.115 0.000 1.029 24 V CB 2.084 33.778 31.823 -0.215 0.000 1.057 24 V HN 0.754 nan 8.190 nan 0.000 0.436 25 Q N 0.881 120.571 119.800 -0.182 0.000 2.333 25 Q HA 0.866 5.206 4.340 0.001 0.000 0.268 25 Q C -0.583 175.370 176.000 -0.078 0.000 1.007 25 Q CA 0.317 56.080 55.803 -0.068 0.000 0.810 25 Q CB 1.648 30.358 28.738 -0.046 0.000 1.264 25 Q HN 1.658 nan 8.270 nan 0.000 0.452 26 A N 2.919 125.745 122.820 0.010 0.000 2.490 26 A HA 0.365 4.686 4.320 0.001 0.000 0.292 26 A C -1.936 175.665 177.584 0.027 0.000 1.047 26 A CA -0.825 51.238 52.037 0.044 0.000 0.632 26 A CB 0.837 19.923 19.000 0.145 0.000 1.323 26 A HN 0.672 nan 8.150 nan 0.000 0.448 27 D N 0.410 120.816 120.400 0.010 0.000 2.316 27 D HA 0.318 4.958 4.640 0.001 0.000 0.245 27 D C 0.958 177.237 176.300 -0.035 0.000 1.171 27 D CA -0.107 53.875 54.000 -0.031 0.000 0.856 27 D CB 0.641 41.411 40.800 -0.049 0.000 1.090 27 D HN 0.502 nan 8.370 nan 0.000 0.476 28 I N 3.551 124.098 120.570 -0.038 0.000 2.423 28 I HA -0.268 3.903 4.170 0.001 0.000 0.254 28 I C 1.730 177.794 176.117 -0.089 0.000 1.151 28 I CA 1.202 62.474 61.300 -0.046 0.000 1.421 28 I CB 0.204 38.188 38.000 -0.027 0.000 1.079 28 I HN 0.544 nan 8.210 nan 0.000 0.431 29 A N -0.367 122.385 122.820 -0.114 0.000 2.119 29 A HA -0.118 4.203 4.320 0.001 0.000 0.217 29 A C 2.213 179.715 177.584 -0.136 0.000 1.153 29 A CA 1.403 53.344 52.037 -0.160 0.000 0.692 29 A CB -0.471 18.409 19.000 -0.199 0.000 0.799 29 A HN 0.580 nan 8.150 nan 0.000 0.458 30 S N -1.301 114.336 115.700 -0.105 0.000 2.539 30 S HA 0.310 4.780 4.470 0.001 0.000 0.221 30 S C 0.456 174.988 174.600 -0.114 0.000 0.987 30 S CA -0.388 57.754 58.200 -0.097 0.000 0.929 30 S CB -0.480 62.677 63.200 -0.072 0.000 0.832 30 S HN 0.435 nan 8.310 nan 0.000 0.492 31 I N 2.915 123.411 120.570 -0.123 0.000 2.556 31 I HA 0.128 4.299 4.170 0.001 0.000 0.284 31 I C -0.182 175.804 176.117 -0.218 0.000 1.114 31 I CA -0.152 61.028 61.300 -0.200 0.000 1.418 31 I CB 0.707 38.590 38.000 -0.195 0.000 1.394 31 I HN 0.054 nan 8.210 nan 0.000 0.552 32 D N 5.848 126.074 120.400 -0.290 0.000 2.600 32 D HA 0.073 4.713 4.640 0.001 0.000 0.226 32 D C -0.543 175.676 176.300 -0.136 0.000 1.119 32 D CA 0.244 54.123 54.000 -0.201 0.000 1.051 32 D CB 0.167 40.839 40.800 -0.214 0.000 1.106 32 D HN 0.372 nan 8.370 nan 0.000 0.491 33 S N 1.660 117.317 115.700 -0.072 0.000 2.503 33 S HA 0.234 4.704 4.470 0.001 0.000 0.301 33 S C 0.797 175.420 174.600 0.039 0.000 1.087 33 S CA -0.861 57.370 58.200 0.052 0.000 1.042 33 S CB 1.389 64.649 63.200 0.100 0.000 1.043 33 S HN 0.181 nan 8.310 nan 0.000 0.489 34 D N 2.424 122.868 120.400 0.073 0.000 2.123 34 D HA 0.094 4.734 4.640 0.001 0.000 0.196 34 D C 0.607 176.981 176.300 0.123 0.000 0.992 34 D CA 1.577 55.634 54.000 0.095 0.000 0.833 34 D CB -0.025 40.841 40.800 0.110 0.000 0.954 34 D HN 0.626 nan 8.370 nan 0.000 0.455 35 A N -0.334 122.530 122.820 0.073 0.000 2.435 35 A HA 0.619 4.939 4.320 0.001 0.000 0.304 35 A C -0.823 176.734 177.584 -0.046 0.000 1.064 35 A CA -0.691 51.370 52.037 0.041 0.000 0.727 35 A CB 1.873 20.875 19.000 0.002 0.000 1.284 35 A HN -0.002 nan 8.150 nan 0.000 0.415 36 V N -0.141 119.726 119.914 -0.078 0.000 2.656 36 V HA 0.799 4.919 4.120 0.001 0.000 0.307 36 V C -0.474 175.517 176.094 -0.171 0.000 1.051 36 V CA -0.812 61.414 62.300 -0.123 0.000 0.893 36 V CB 1.207 32.969 31.823 -0.101 0.000 0.999 36 V HN 0.654 nan 8.190 nan 0.000 0.426 37 V N 4.454 124.222 119.914 -0.243 0.000 2.432 37 V HA 0.356 4.476 4.120 0.001 0.000 0.275 37 V C 0.122 176.191 176.094 -0.042 0.000 1.043 37 V CA -0.234 61.924 62.300 -0.236 0.000 0.925 37 V CB 0.909 32.444 31.823 -0.480 0.000 0.985 37 V HN 1.084 nan 8.190 nan 0.000 0.466 38 H N 6.811 125.810 119.070 -0.118 0.000 2.661 38 H HA 0.376 4.933 4.556 0.000 0.000 0.290 38 H C -2.684 172.683 175.328 0.065 0.000 1.082 38 H CA -2.391 53.649 56.048 -0.013 0.000 1.234 38 H CB 1.922 31.692 29.762 0.013 0.000 1.387 38 H HN 0.429 nan 8.280 nan 0.000 0.476 39 P HA 0.074 nan 4.420 nan 0.000 0.276 39 P C -0.339 176.739 177.300 -0.370 0.000 1.243 39 P CA 0.190 63.193 63.100 -0.162 0.000 0.768 39 P CB 1.451 33.143 31.700 -0.013 0.000 0.856 40 T N 1.698 116.071 114.554 -0.302 0.000 2.618 40 T HA 0.518 4.868 4.350 0.001 0.000 0.286 40 T C -0.783 173.859 174.700 -0.097 0.000 1.027 40 T CA -0.548 61.417 62.100 -0.225 0.000 1.063 40 T CB 0.617 69.303 68.868 -0.303 0.000 1.440 40 T HN 0.397 nan 8.240 nan 0.000 0.505 41 N N -0.695 117.975 118.700 -0.049 0.000 2.879 41 N HA 0.312 5.053 4.740 0.001 0.000 0.329 41 N C 0.972 176.384 175.510 -0.163 0.000 1.337 41 N CA -0.073 52.939 53.050 -0.064 0.000 0.844 41 N CB -0.226 38.256 38.487 -0.009 0.000 1.236 41 N HN 0.474 nan 8.380 nan 0.000 0.601 42 T N -1.610 112.875 114.554 -0.115 0.000 2.929 42 T HA -0.078 4.272 4.350 0.001 0.000 0.271 42 T C -0.153 174.483 174.700 -0.107 0.000 1.085 42 T CA 1.248 63.267 62.100 -0.135 0.000 1.125 42 T CB -0.651 68.185 68.868 -0.052 0.000 0.874 42 T HN 0.448 nan 8.240 nan 0.000 0.494 43 D N 0.105 120.496 120.400 -0.014 0.000 2.388 43 D HA 0.160 4.800 4.640 0.001 0.000 0.221 43 D C 0.115 176.590 176.300 0.291 0.000 1.133 43 D CA -0.168 53.917 54.000 0.142 0.000 0.831 43 D CB -0.129 40.741 40.800 0.118 0.000 0.962 43 D HN 0.424 nan 8.370 nan 0.000 0.502 44 F N 0.208 120.197 119.950 0.065 0.000 3.100 44 F HA -0.303 4.224 4.527 0.000 0.000 0.283 44 F C 0.317 176.215 175.800 0.163 0.000 0.900 44 F CA -0.158 57.878 58.000 0.059 0.000 1.010 44 F CB -2.693 36.266 39.000 -0.069 0.000 1.029 44 F HN 0.163 nan 8.300 nan 0.000 0.637 45 Y N 2.690 123.089 120.300 0.164 0.000 2.810 45 Y HA 0.158 4.708 4.550 0.000 0.000 0.332 45 Y C 1.281 177.344 175.900 0.272 0.000 1.243 45 Y CA 0.148 58.345 58.100 0.163 0.000 1.537 45 Y CB 0.346 38.865 38.460 0.099 0.000 1.265 45 Y HN 0.279 nan 8.280 nan 0.000 0.572 46 I N 2.348 122.785 120.570 -0.221 0.000 3.974 46 I HA 0.409 4.579 4.170 0.001 0.000 0.334 46 I C 1.401 177.262 176.117 -0.426 0.000 1.437 46 I CA 0.289 61.516 61.300 -0.121 0.000 1.113 46 I CB 0.165 38.169 38.000 0.007 0.000 1.063 46 I HN 0.746 nan 8.210 nan 0.000 0.400 47 G N 1.252 109.265 108.800 -1.312 0.000 2.920 47 G HA2 0.278 4.238 3.960 0.001 0.000 0.208 47 G HA3 0.278 4.238 3.960 0.001 0.000 0.208 47 G C 0.770 175.506 174.900 -0.273 0.000 1.159 47 G CA 0.256 44.847 45.100 -0.847 0.000 0.784 47 G HN 0.533 nan 8.290 nan 0.000 0.535 48 G N -0.340 108.375 108.800 -0.143 0.000 2.653 48 G HA2 0.298 4.258 3.960 0.001 0.000 0.265 48 G HA3 0.298 4.258 3.960 0.001 0.000 0.265 48 G C 0.701 175.640 174.900 0.065 0.000 1.237 48 G CA -0.277 44.887 45.100 0.108 0.000 0.946 48 G HN 0.296 nan 8.290 nan 0.000 0.522 49 E N -1.112 119.132 120.200 0.073 0.000 2.051 49 E HA -0.139 4.211 4.350 0.001 0.000 0.192 49 E C 2.685 179.298 176.600 0.023 0.000 0.991 49 E CA 1.030 57.449 56.400 0.032 0.000 0.799 49 E CB -0.125 29.590 29.700 0.025 0.000 0.748 49 E HN 0.214 nan 8.360 nan 0.000 0.449 50 V N 0.832 120.789 119.914 0.072 0.000 2.307 50 V HA -0.163 3.957 4.120 0.001 0.000 0.245 50 V C 2.377 178.488 176.094 0.029 0.000 1.045 50 V CA 1.935 64.277 62.300 0.069 0.000 1.024 50 V CB -0.953 30.963 31.823 0.154 0.000 0.651 50 V HN 0.401 nan 8.190 nan 0.000 0.449 51 G N -0.438 108.436 108.800 0.123 0.000 2.442 51 G HA2 -0.238 3.722 3.960 0.001 0.000 0.219 51 G HA3 -0.238 3.722 3.960 0.001 0.000 0.219 51 G C 1.823 176.673 174.900 -0.083 0.000 1.141 51 G CA 1.243 46.301 45.100 -0.069 0.000 0.763 51 G HN 0.518 nan 8.290 nan 0.000 0.554 52 S N -0.392 115.277 115.700 -0.052 0.000 2.402 52 S HA -0.104 4.367 4.470 0.001 0.000 0.229 52 S C 2.370 176.915 174.600 -0.092 0.000 1.021 52 S CA 1.551 59.716 58.200 -0.059 0.000 0.974 52 S CB -0.321 62.854 63.200 -0.041 0.000 0.800 52 S HN 0.474 nan 8.310 nan 0.000 0.484 53 T N 1.696 116.182 114.554 -0.113 0.000 2.942 53 T HA 0.154 4.505 4.350 0.001 0.000 0.265 53 T C 1.587 176.148 174.700 -0.231 0.000 1.062 53 T CA 0.576 62.592 62.100 -0.140 0.000 1.139 53 T CB -0.308 68.489 68.868 -0.119 0.000 0.883 53 T HN 0.249 nan 8.240 nan 0.000 0.468 54 L N 0.515 121.524 121.223 -0.356 0.000 2.109 54 L HA 0.064 4.405 4.340 0.001 0.000 0.207 54 L C 2.703 179.126 176.870 -0.744 0.000 1.086 54 L CA 1.408 55.825 54.840 -0.704 0.000 0.760 54 L CB -0.428 40.969 42.059 -1.102 0.000 0.910 54 L HN 0.374 nan 8.230 nan 0.000 0.437 55 E N 0.810 120.806 120.200 -0.339 0.000 2.107 55 E HA -0.263 4.087 4.350 0.001 0.000 0.191 55 E C 2.205 178.782 176.600 -0.038 0.000 0.982 55 E CA 1.018 57.423 56.400 0.008 0.000 0.809 55 E CB 0.159 29.928 29.700 0.116 0.000 0.756 55 E HN 0.301 nan 8.360 nan 0.000 0.459 56 K N 0.670 121.019 120.400 -0.086 0.000 2.057 56 K HA -0.223 4.097 4.320 0.001 0.000 0.207 56 K C 2.185 178.739 176.600 -0.078 0.000 1.049 56 K CA 1.646 57.894 56.287 -0.066 0.000 0.931 56 K CB 0.005 32.462 32.500 -0.072 0.000 0.714 56 K HN -0.134 nan 8.250 nan 0.000 0.440 57 K N -0.236 120.086 120.400 -0.130 0.000 2.021 57 K HA -0.007 4.313 4.320 0.001 0.000 0.205 57 K C 1.869 178.410 176.600 -0.099 0.000 1.047 57 K CA 1.748 57.960 56.287 -0.124 0.000 0.943 57 K CB -0.526 31.873 32.500 -0.169 0.000 0.725 57 K HN 0.243 nan 8.250 nan 0.000 0.439 58 G N -0.911 107.809 108.800 -0.132 0.000 2.603 58 G HA2 0.259 4.220 3.960 0.001 0.000 0.214 58 G HA3 0.259 4.220 3.960 0.001 0.000 0.214 58 G C 0.774 175.732 174.900 0.096 0.000 1.140 58 G CA 0.410 45.503 45.100 -0.013 0.000 0.800 58 G HN 0.691 nan 8.290 nan 0.000 0.533 59 G N 0.625 109.481 108.800 0.093 0.000 2.574 59 G HA2 -0.408 3.552 3.960 0.001 0.000 0.282 59 G HA3 -0.408 3.552 3.960 0.001 0.000 0.282 59 G C 1.052 176.028 174.900 0.126 0.000 1.257 59 G CA 0.797 45.954 45.100 0.094 0.000 0.956 59 G HN 0.531 nan 8.290 nan 0.000 0.560 60 K N 0.252 120.691 120.400 0.065 0.000 2.074 60 K HA -0.188 4.133 4.320 0.001 0.000 0.209 60 K C 2.452 179.077 176.600 0.042 0.000 1.048 60 K CA 2.497 58.806 56.287 0.037 0.000 0.926 60 K CB -0.282 32.225 32.500 0.012 0.000 0.713 60 K HN 0.559 nan 8.250 nan 0.000 0.444 61 E N 0.054 120.295 120.200 0.067 0.000 2.058 61 E HA -0.204 4.146 4.350 0.001 0.000 0.194 61 E C 1.653 178.347 176.600 0.156 0.000 0.997 61 E CA 1.698 58.153 56.400 0.091 0.000 0.801 61 E CB -0.373 29.382 29.700 0.093 0.000 0.746 61 E HN 0.417 nan 8.360 nan 0.000 0.450 62 F N 0.665 120.638 119.950 0.037 0.000 2.084 62 F HA -0.166 4.361 4.527 0.000 0.000 0.296 62 F C 1.970 177.775 175.800 0.008 0.000 1.111 62 F CA 1.025 59.036 58.000 0.017 0.000 1.224 62 F CB -0.497 38.491 39.000 -0.019 0.000 0.991 62 F HN -0.143 nan 8.300 nan 0.000 0.471 63 V N 0.821 120.545 119.914 -0.317 0.000 2.343 63 V HA -0.316 3.804 4.120 0.001 0.000 0.247 63 V C 2.436 178.350 176.094 -0.301 0.000 1.051 63 V CA 2.284 64.332 62.300 -0.420 0.000 1.036 63 V CB -0.927 30.818 31.823 -0.131 0.000 0.654 63 V HN 0.479 nan 8.190 nan 0.000 0.451 64 E N 0.334 120.440 120.200 -0.157 0.000 2.118 64 E HA -0.233 4.117 4.350 0.001 0.000 0.195 64 E C 2.191 178.713 176.600 -0.130 0.000 0.992 64 E CA 1.398 57.731 56.400 -0.111 0.000 0.804 64 E CB -0.278 29.393 29.700 -0.049 0.000 0.741 64 E HN 0.576 nan 8.360 nan 0.000 0.458 65 A N 0.220 122.965 122.820 -0.124 0.000 1.933 65 A HA -0.125 4.195 4.320 0.001 0.000 0.218 65 A C 2.350 179.804 177.584 -0.217 0.000 1.175 65 A CA 1.395 53.365 52.037 -0.111 0.000 0.628 65 A CB -0.466 18.493 19.000 -0.069 0.000 0.814 65 A HN 0.228 nan 8.150 nan 0.000 0.444 66 V N 0.174 119.878 119.914 -0.349 0.000 2.307 66 V HA -0.227 3.893 4.120 0.001 0.000 0.245 66 V C 2.535 178.380 176.094 -0.415 0.000 1.045 66 V CA 1.776 63.814 62.300 -0.437 0.000 1.024 66 V CB -0.819 30.701 31.823 -0.505 0.000 0.651 66 V HN 0.567 nan 8.190 nan 0.000 0.449 67 L N -0.349 120.700 121.223 -0.291 0.000 2.042 67 L HA -0.162 4.179 4.340 0.001 0.000 0.210 67 L C 2.765 179.500 176.870 -0.226 0.000 1.076 67 L CA 1.427 56.133 54.840 -0.223 0.000 0.749 67 L CB -0.721 41.252 42.059 -0.143 0.000 0.893 67 L HN 0.322 nan 8.230 nan 0.000 0.432 68 E N 0.089 120.173 120.200 -0.194 0.000 2.110 68 E HA -0.212 4.138 4.350 0.001 0.000 0.193 68 E C 2.124 178.600 176.600 -0.206 0.000 0.988 68 E CA 1.018 57.325 56.400 -0.154 0.000 0.804 68 E CB -0.303 29.338 29.700 -0.099 0.000 0.745 68 E HN 0.293 nan 8.360 nan 0.000 0.458 69 L N 1.332 122.373 121.223 -0.304 0.000 2.056 69 L HA -0.110 4.230 4.340 0.001 0.000 0.207 69 L C 2.470 179.003 176.870 -0.562 0.000 1.078 69 L CA 1.704 56.312 54.840 -0.386 0.000 0.749 69 L CB -0.374 41.406 42.059 -0.465 0.000 0.901 69 L HN -0.049 nan 8.230 nan 0.000 0.433 70 R N -0.400 119.644 120.500 -0.760 0.000 2.081 70 R HA -0.190 4.150 4.340 0.001 0.000 0.235 70 R C 2.292 178.451 176.300 -0.233 0.000 1.131 70 R CA 1.723 57.433 56.100 -0.649 0.000 0.960 70 R CB -0.117 29.922 30.300 -0.436 0.000 0.856 70 R HN 0.370 nan 8.270 nan 0.000 0.436 71 K N 0.385 120.674 120.400 -0.185 0.000 2.032 71 K HA -0.209 4.112 4.320 0.001 0.000 0.209 71 K C 2.201 178.761 176.600 -0.068 0.000 1.048 71 K CA 1.874 58.105 56.287 -0.094 0.000 0.927 71 K CB -0.144 32.306 32.500 -0.083 0.000 0.712 71 K HN 0.132 nan 8.250 nan 0.000 0.441 72 K N 0.903 121.253 120.400 -0.084 0.000 2.062 72 K HA -0.132 4.188 4.320 0.001 0.000 0.205 72 K C 1.984 178.572 176.600 -0.020 0.000 1.051 72 K CA 1.206 57.466 56.287 -0.046 0.000 0.941 72 K CB -0.036 32.436 32.500 -0.046 0.000 0.719 72 K HN 0.075 nan 8.250 nan 0.000 0.440 73 N N 0.226 118.909 118.700 -0.028 0.000 2.216 73 N HA -0.075 4.665 4.740 0.001 0.000 0.183 73 N C 0.619 176.186 175.510 0.095 0.000 1.017 73 N CA 1.314 54.397 53.050 0.054 0.000 0.861 73 N CB 0.156 38.716 38.487 0.123 0.000 0.986 73 N HN 0.392 nan 8.380 nan 0.000 0.428 74 G N 0.439 109.291 108.800 0.087 0.000 2.741 74 G HA2 -0.231 3.730 3.960 0.001 0.000 0.222 74 G HA3 -0.231 3.730 3.960 0.001 0.000 0.222 74 G C -2.659 172.356 174.900 0.192 0.000 1.364 74 G CA -0.633 44.529 45.100 0.103 0.000 0.866 74 G HN 0.246 nan 8.290 nan 0.000 0.555 75 P HA 0.224 nan 4.420 nan 0.000 0.264 75 P C 0.412 177.762 177.300 0.084 0.000 1.183 75 P CA -0.118 63.049 63.100 0.112 0.000 0.763 75 P CB 0.400 32.133 31.700 0.055 0.000 0.807 76 L N 3.344 124.545 121.223 -0.037 0.000 2.369 76 L HA 0.118 4.458 4.340 0.001 0.000 0.279 76 L C 1.055 177.877 176.870 -0.081 0.000 1.108 76 L CA -0.210 54.545 54.840 -0.141 0.000 0.852 76 L CB 0.052 41.789 42.059 -0.537 0.000 1.169 76 L HN 0.468 nan 8.230 nan 0.000 0.452 77 E N 2.847 123.033 120.200 -0.023 0.000 2.418 77 E HA 0.058 4.409 4.350 0.001 0.000 0.261 77 E C -0.638 175.950 176.600 -0.020 0.000 1.070 77 E CA -0.625 55.768 56.400 -0.011 0.000 0.931 77 E CB 1.142 30.848 29.700 0.009 0.000 0.954 77 E HN 0.364 nan 8.360 nan 0.000 0.439 78 V N 3.331 123.241 119.914 -0.008 0.000 2.599 78 V HA 0.111 4.231 4.120 0.001 0.000 0.300 78 V C 1.013 177.113 176.094 0.009 0.000 1.034 78 V CA 1.339 63.639 62.300 0.001 0.000 1.115 78 V CB 0.377 32.209 31.823 0.015 0.000 0.934 78 V HN 1.006 nan 8.190 nan 0.000 0.485 79 A N 3.280 126.106 122.820 0.010 0.000 3.383 79 A HA -0.128 4.192 4.320 0.001 0.000 0.264 79 A C 1.032 178.623 177.584 0.012 0.000 1.154 79 A CA 0.784 52.830 52.037 0.015 0.000 1.179 79 A CB -2.011 17.003 19.000 0.024 0.000 1.133 79 A HN 1.727 nan 8.150 nan 0.000 0.933 80 G N -1.398 107.403 108.800 0.002 0.000 2.537 80 G HA2 0.759 4.719 3.960 0.001 0.000 0.273 80 G HA3 0.759 4.719 3.960 0.001 0.000 0.273 80 G C -0.090 174.817 174.900 0.011 0.000 1.189 80 G CA 0.320 45.425 45.100 0.010 0.000 0.881 80 G HN 2.043 nan 8.290 nan 0.000 0.535 81 A N -0.633 122.210 122.820 0.039 0.000 2.515 81 A HA 0.950 5.270 4.320 0.001 0.000 0.298 81 A C -0.357 177.297 177.584 0.115 0.000 1.059 81 A CA -0.051 52.025 52.037 0.065 0.000 0.698 81 A CB 1.780 20.806 19.000 0.044 0.000 1.289 81 A HN 2.170 nan 8.150 nan 0.000 0.404 82 A N 0.589 123.530 122.820 0.202 0.000 2.572 82 A HA 0.746 5.066 4.320 0.001 0.000 0.295 82 A C -1.244 176.528 177.584 0.314 0.000 1.072 82 A CA -0.463 51.726 52.037 0.254 0.000 0.691 82 A CB 1.338 20.561 19.000 0.371 0.000 1.291 82 A HN 1.475 nan 8.150 nan 0.000 0.404 83 V N 1.610 121.660 119.914 0.228 0.000 2.581 83 V HA 0.777 4.897 4.120 0.001 0.000 0.303 83 V C 0.348 176.593 176.094 0.252 0.000 1.041 83 V CA -0.078 62.361 62.300 0.232 0.000 0.907 83 V CB 1.642 33.534 31.823 0.115 0.000 0.994 83 V HN 1.245 nan 8.190 nan 0.000 0.442 84 S N 2.733 118.608 115.700 0.292 0.000 2.570 84 S HA 0.877 5.348 4.470 0.001 0.000 0.286 84 S C -0.272 174.392 174.600 0.108 0.000 1.099 84 S CA -0.392 57.918 58.200 0.184 0.000 0.913 84 S CB 1.901 65.233 63.200 0.220 0.000 1.085 84 S HN 1.374 nan 8.310 nan 0.000 0.480 85 A N 0.922 123.681 122.820 -0.102 0.000 2.462 85 A HA 0.554 4.875 4.320 0.001 0.000 0.243 85 A C 1.078 178.428 177.584 -0.390 0.000 1.076 85 A CA -0.119 51.672 52.037 -0.410 0.000 0.773 85 A CB -0.593 17.905 19.000 -0.838 0.000 1.010 85 A HN 1.546 nan 8.150 nan 0.000 0.493 86 G N 1.421 109.995 108.800 -0.376 0.000 3.471 86 G HA2 0.292 4.252 3.960 0.001 0.000 0.254 86 G HA3 0.292 4.252 3.960 0.001 0.000 0.254 86 G C 0.181 175.036 174.900 -0.075 0.000 1.199 86 G CA -0.256 44.747 45.100 -0.161 0.000 1.683 86 G HN 0.901 nan 8.290 nan 0.000 0.625 87 H N -0.423 118.649 119.070 0.003 0.000 3.034 87 H HA 0.297 4.854 4.556 0.001 0.000 0.324 87 H C 1.547 176.894 175.328 0.033 0.000 1.015 87 H CA 0.532 56.579 56.048 -0.000 0.000 1.429 87 H CB 0.888 30.653 29.762 0.005 0.000 1.429 87 H HN 0.398 nan 8.280 nan 0.000 0.585 88 G N 2.807 111.680 108.800 0.121 0.000 2.179 88 G HA2 -0.262 3.698 3.960 0.001 0.000 0.260 88 G HA3 -0.262 3.698 3.960 0.001 0.000 0.260 88 G C -0.080 174.816 174.900 -0.007 0.000 0.977 88 G CA 0.185 45.315 45.100 0.051 0.000 0.641 88 G HN 0.479 nan 8.290 nan 0.000 0.533 89 L N -1.210 119.998 121.223 -0.024 0.000 2.323 89 L HA 0.517 4.857 4.340 0.001 0.000 0.265 89 L C -1.349 175.474 176.870 -0.078 0.000 1.012 89 L CA -2.390 52.401 54.840 -0.081 0.000 0.820 89 L CB 1.776 43.762 42.059 -0.121 0.000 1.334 89 L HN -0.178 nan 8.230 nan 0.000 0.427 90 P HA -0.039 nan 4.420 nan 0.000 0.217 90 P C 0.056 177.304 177.300 -0.086 0.000 1.151 90 P CA 0.578 63.626 63.100 -0.087 0.000 0.828 90 P CB 0.227 31.867 31.700 -0.100 0.000 0.788 91 A N 0.188 122.952 122.820 -0.093 0.000 2.462 91 A HA 0.025 4.345 4.320 0.001 0.000 0.243 91 A C 1.230 178.748 177.584 -0.110 0.000 1.076 91 A CA 0.207 52.198 52.037 -0.077 0.000 0.773 91 A CB 0.166 19.122 19.000 -0.072 0.000 1.010 91 A HN 0.075 nan 8.150 nan 0.000 0.493 92 K N 0.407 120.742 120.400 -0.108 0.000 2.167 92 K HA 0.117 4.437 4.320 0.001 0.000 0.203 92 K C -0.825 175.364 176.600 -0.685 0.000 1.052 92 K CA 1.017 57.109 56.287 -0.325 0.000 0.956 92 K CB 0.056 32.443 32.500 -0.189 0.000 0.735 92 K HN 0.640 nan 8.250 nan 0.000 0.451 93 F N -0.459 119.461 119.950 -0.050 0.000 2.601 93 F HA 0.312 4.840 4.527 0.001 0.000 0.309 93 F C -0.656 175.101 175.800 -0.071 0.000 1.089 93 F CA -1.269 56.698 58.000 -0.055 0.000 0.940 93 F CB 1.687 40.660 39.000 -0.045 0.000 1.273 93 F HN -0.448 nan 8.300 nan 0.000 0.450 94 V N 3.970 123.953 119.914 0.115 0.000 2.384 94 V HA 0.425 4.545 4.120 0.001 0.000 0.287 94 V C -0.198 175.821 176.094 -0.125 0.000 1.020 94 V CA -0.624 61.651 62.300 -0.042 0.000 0.850 94 V CB 1.583 33.389 31.823 -0.028 0.000 0.987 94 V HN 0.532 nan 8.190 nan 0.000 0.436 95 I N 5.361 125.838 120.570 -0.155 0.000 2.306 95 I HA 0.358 4.528 4.170 0.001 0.000 0.288 95 I C 0.038 176.075 176.117 -0.133 0.000 1.036 95 I CA -0.422 60.817 61.300 -0.102 0.000 1.221 95 I CB 0.443 38.381 38.000 -0.104 0.000 1.385 95 I HN 0.583 nan 8.210 nan 0.000 0.472 96 H N 5.377 124.546 119.070 0.165 0.000 2.548 96 H HA 0.370 4.927 4.556 0.000 0.000 0.331 96 H C -0.256 175.082 175.328 0.016 0.000 1.093 96 H CA -0.470 55.666 56.048 0.146 0.000 1.367 96 H CB 1.670 31.622 29.762 0.316 0.000 1.455 96 H HN 0.687 nan 8.280 nan 0.000 0.519 97 C N 2.372 121.688 119.300 0.026 0.000 2.797 97 C HA 0.430 4.890 4.460 0.001 0.000 0.306 97 C C 0.080 175.026 174.990 -0.073 0.000 1.207 97 C CA -1.154 57.855 59.018 -0.015 0.000 1.507 97 C CB 1.049 28.799 27.740 0.016 0.000 2.028 97 C HN 0.814 nan 8.230 nan 0.000 0.475 98 N N 1.851 120.506 118.700 -0.075 0.000 2.816 98 N HA 0.310 5.050 4.740 0.001 0.000 0.236 98 N C -0.198 175.299 175.510 -0.022 0.000 1.076 98 N CA 0.303 53.307 53.050 -0.077 0.000 0.902 98 N CB 1.136 39.554 38.487 -0.115 0.000 1.149 98 N HN 0.951 nan 8.380 nan 0.000 0.506 99 S N 3.591 119.289 115.700 -0.004 0.000 2.579 99 S HA 0.328 4.798 4.470 0.001 0.000 0.275 99 S C -2.172 172.472 174.600 0.074 0.000 1.345 99 S CA -0.886 57.324 58.200 0.018 0.000 1.031 99 S CB 0.300 63.495 63.200 -0.007 0.000 0.892 99 S HN 0.480 nan 8.310 nan 0.000 0.529 100 P HA 0.188 nan 4.420 nan 0.000 0.274 100 P C -0.868 176.629 177.300 0.328 0.000 1.246 100 P CA -0.471 62.744 63.100 0.192 0.000 0.795 100 P CB 0.443 32.276 31.700 0.222 0.000 1.006 101 V N 1.948 122.008 119.914 0.244 0.000 2.481 101 V HA 0.131 4.251 4.120 0.001 0.000 0.286 101 V C 0.576 176.785 176.094 0.192 0.000 1.042 101 V CA -0.821 61.632 62.300 0.255 0.000 0.928 101 V CB 1.045 32.947 31.823 0.132 0.000 0.986 101 V HN 0.653 nan 8.190 nan 0.000 0.462 102 W N 4.884 126.112 121.300 -0.121 0.000 2.343 102 W HA 0.271 4.931 4.660 0.001 0.000 0.337 102 W C 1.052 177.405 176.519 -0.277 0.000 1.320 102 W CA 1.263 58.285 57.345 -0.538 0.000 1.290 102 W CB 0.479 29.628 29.460 -0.518 0.000 1.206 102 W HN 0.952 nan 8.180 nan 0.000 0.565 103 G N 2.328 110.577 108.800 -0.918 0.000 2.279 103 G HA2 -0.246 3.715 3.960 0.001 0.000 0.223 103 G HA3 -0.246 3.715 3.960 0.001 0.000 0.223 103 G C 0.419 175.094 174.900 -0.374 0.000 1.015 103 G CA 0.258 44.947 45.100 -0.684 0.000 0.621 103 G HN 1.107 nan 8.290 nan 0.000 0.506 104 S N 0.328 115.884 115.700 -0.240 0.000 2.576 104 S HA 0.467 4.938 4.470 0.001 0.000 0.272 104 S C 0.193 174.711 174.600 -0.136 0.000 1.352 104 S CA 0.863 58.987 58.200 -0.127 0.000 1.021 104 S CB 0.218 63.394 63.200 -0.040 0.000 0.887 104 S HN 0.843 nan 8.310 nan 0.000 0.542 105 D N 0.831 121.176 120.400 -0.091 0.000 2.455 105 D HA 0.148 4.789 4.640 0.001 0.000 0.241 105 D C 0.207 176.476 176.300 -0.050 0.000 1.138 105 D CA 0.599 54.552 54.000 -0.078 0.000 0.877 105 D CB 0.326 41.094 40.800 -0.054 0.000 1.187 105 D HN 0.474 nan 8.370 nan 0.000 0.451 106 K N 2.057 122.426 120.400 -0.051 0.000 3.088 106 K HA -0.239 4.081 4.320 0.001 0.000 0.273 106 K C 1.544 178.156 176.600 0.020 0.000 1.111 106 K CA 0.882 57.160 56.287 -0.016 0.000 0.803 106 K CB -2.909 29.590 32.500 -0.001 0.000 1.226 106 K HN 0.657 nan 8.250 nan 0.000 0.485 107 C N -0.756 118.543 119.300 -0.002 0.000 2.391 107 C HA -0.178 4.282 4.460 0.001 0.000 0.276 107 C C 2.333 177.490 174.990 0.280 0.000 1.217 107 C CA 1.297 60.383 59.018 0.112 0.000 1.766 107 C CB -0.789 26.899 27.740 -0.087 0.000 2.046 107 C HN 0.570 nan 8.230 nan 0.000 0.475 108 E N 1.159 121.475 120.200 0.193 0.000 2.072 108 E HA -0.137 4.213 4.350 0.001 0.000 0.191 108 E C 2.292 178.972 176.600 0.133 0.000 0.985 108 E CA 1.463 58.001 56.400 0.230 0.000 0.801 108 E CB -0.263 29.531 29.700 0.157 0.000 0.750 108 E HN 0.713 nan 8.360 nan 0.000 0.452 109 E N 0.563 120.813 120.200 0.083 0.000 2.106 109 E HA -0.151 4.200 4.350 0.001 0.000 0.192 109 E C 2.183 178.816 176.600 0.054 0.000 0.984 109 E CA 0.683 57.115 56.400 0.053 0.000 0.806 109 E CB -0.076 29.644 29.700 0.034 0.000 0.750 109 E HN 0.261 nan 8.360 nan 0.000 0.458 110 L N 0.589 121.856 121.223 0.073 0.000 2.093 110 L HA -0.175 4.165 4.340 0.001 0.000 0.208 110 L C 2.517 179.418 176.870 0.052 0.000 1.085 110 L CA 0.387 55.266 54.840 0.066 0.000 0.755 110 L CB -0.261 41.849 42.059 0.084 0.000 0.904 110 L HN 0.173 nan 8.230 nan 0.000 0.435 111 L N 0.166 121.425 121.223 0.059 0.000 2.056 111 L HA -0.195 4.146 4.340 0.001 0.000 0.207 111 L C 2.472 179.311 176.870 -0.051 0.000 1.078 111 L CA 1.755 56.562 54.840 -0.055 0.000 0.749 111 L CB -0.582 41.344 42.059 -0.222 0.000 0.901 111 L HN 0.296 nan 8.230 nan 0.000 0.433 112 E N -0.291 119.899 120.200 -0.017 0.000 2.058 112 E HA -0.330 4.021 4.350 0.001 0.000 0.194 112 E C 2.263 178.857 176.600 -0.010 0.000 0.997 112 E CA 1.652 58.039 56.400 -0.021 0.000 0.801 112 E CB -0.199 29.502 29.700 0.001 0.000 0.746 112 E HN 0.539 nan 8.360 nan 0.000 0.450 113 K N -0.269 120.136 120.400 0.008 0.000 2.097 113 K HA -0.125 4.195 4.320 0.001 0.000 0.206 113 K C 2.069 178.676 176.600 0.012 0.000 1.049 113 K CA 1.830 58.127 56.287 0.016 0.000 0.933 113 K CB -0.096 32.418 32.500 0.024 0.000 0.717 113 K HN 0.109 nan 8.250 nan 0.000 0.442 114 T N 0.710 115.269 114.554 0.008 0.000 2.652 114 T HA -0.141 4.210 4.350 0.001 0.000 0.267 114 T C 1.864 176.583 174.700 0.032 0.000 1.039 114 T CA 1.644 63.754 62.100 0.016 0.000 1.153 114 T CB -0.240 68.631 68.868 0.006 0.000 0.863 114 T HN 0.012 nan 8.240 nan 0.000 0.428 115 V N 1.538 121.457 119.914 0.009 0.000 2.343 115 V HA -0.179 3.941 4.120 0.001 0.000 0.247 115 V C 2.450 178.519 176.094 -0.041 0.000 1.051 115 V CA 1.599 63.903 62.300 0.007 0.000 1.036 115 V CB -0.504 31.245 31.823 -0.123 0.000 0.654 115 V HN 0.483 nan 8.190 nan 0.000 0.451 116 K N 0.024 120.389 120.400 -0.057 0.000 2.148 116 K HA -0.132 4.188 4.320 0.001 0.000 0.204 116 K C 2.007 178.566 176.600 -0.069 0.000 1.050 116 K CA 1.273 57.512 56.287 -0.080 0.000 0.942 116 K CB -0.283 32.251 32.500 0.056 0.000 0.724 116 K HN 0.412 nan 8.250 nan 0.000 0.446 117 N N 0.869 119.562 118.700 -0.012 0.000 2.188 117 N HA -0.114 4.626 4.740 0.001 0.000 0.184 117 N C 1.801 177.297 175.510 -0.023 0.000 1.018 117 N CA 0.891 53.942 53.050 0.002 0.000 0.858 117 N CB -0.445 38.054 38.487 0.020 0.000 0.989 117 N HN 0.181 nan 8.380 nan 0.000 0.426 118 C N 0.744 120.035 119.300 -0.015 0.000 2.453 118 C HA 0.024 4.484 4.460 0.001 0.000 0.277 118 C C 2.800 177.729 174.990 -0.103 0.000 1.262 118 C CA 0.187 59.189 59.018 -0.027 0.000 1.718 118 C CB -1.169 26.607 27.740 0.059 0.000 2.031 118 C HN 0.410 nan 8.230 nan 0.000 0.480 119 L N 1.173 122.273 121.223 -0.205 0.000 2.046 119 L HA -0.169 4.172 4.340 0.001 0.000 0.208 119 L C 2.901 179.574 176.870 -0.328 0.000 1.077 119 L CA 1.671 56.241 54.840 -0.451 0.000 0.747 119 L CB -0.862 40.468 42.059 -1.214 0.000 0.896 119 L HN 0.347 nan 8.230 nan 0.000 0.432 120 A N 0.222 122.923 122.820 -0.198 0.000 1.902 120 A HA -0.170 4.150 4.320 0.001 0.000 0.217 120 A C 2.260 179.848 177.584 0.008 0.000 1.181 120 A CA 1.461 53.530 52.037 0.053 0.000 0.623 120 A CB -0.727 18.339 19.000 0.111 0.000 0.818 120 A HN 0.368 nan 8.150 nan 0.000 0.443 121 L N -0.903 120.296 121.223 -0.039 0.000 2.131 121 L HA -0.200 4.140 4.340 0.001 0.000 0.210 121 L C 3.056 179.858 176.870 -0.113 0.000 1.092 121 L CA 0.978 55.779 54.840 -0.064 0.000 0.759 121 L CB -0.511 41.514 42.059 -0.057 0.000 0.903 121 L HN 0.458 nan 8.230 nan 0.000 0.435 122 A N -0.523 122.236 122.820 -0.101 0.000 1.898 122 A HA -0.210 4.111 4.320 0.001 0.000 0.216 122 A C 2.023 179.575 177.584 -0.053 0.000 1.181 122 A CA 1.679 53.656 52.037 -0.101 0.000 0.620 122 A CB -0.435 18.526 19.000 -0.064 0.000 0.819 122 A HN 0.312 nan 8.150 nan 0.000 0.442 123 D N 0.109 120.520 120.400 0.017 0.000 2.178 123 D HA -0.116 4.524 4.640 0.001 0.000 0.202 123 D C 0.988 177.301 176.300 0.021 0.000 0.974 123 D CA 1.102 55.145 54.000 0.072 0.000 0.841 123 D CB -0.274 40.639 40.800 0.188 0.000 0.953 123 D HN 0.341 nan 8.370 nan 0.000 0.478 124 D N 0.242 120.635 120.400 -0.012 0.000 2.218 124 D HA -0.103 4.537 4.640 0.001 0.000 0.204 124 D C 1.380 177.635 176.300 -0.075 0.000 0.976 124 D CA 0.704 54.684 54.000 -0.034 0.000 0.853 124 D CB -0.007 40.765 40.800 -0.046 0.000 0.939 124 D HN 0.239 nan 8.370 nan 0.000 0.481 125 R N 0.094 120.513 120.500 -0.134 0.000 2.468 125 R HA 0.191 4.531 4.340 0.001 0.000 0.280 125 R C 0.164 176.417 176.300 -0.078 0.000 0.963 125 R CA -0.200 55.792 56.100 -0.181 0.000 1.083 125 R CB 0.463 30.472 30.300 -0.486 0.000 1.200 125 R HN -0.041 nan 8.270 nan 0.000 0.541 126 K N 1.071 121.453 120.400 -0.029 0.000 3.016 126 K HA -0.193 4.127 4.320 0.001 0.000 0.262 126 K C -0.398 176.216 176.600 0.024 0.000 1.043 126 K CA 0.523 56.817 56.287 0.012 0.000 0.761 126 K CB -1.563 30.949 32.500 0.020 0.000 1.230 126 K HN 0.300 nan 8.250 nan 0.000 0.485 127 L N 0.577 121.806 121.223 0.012 0.000 2.461 127 L HA 0.041 4.381 4.340 0.001 0.000 0.272 127 L C 1.564 178.463 176.870 0.049 0.000 1.197 127 L CA 0.260 55.123 54.840 0.038 0.000 0.836 127 L CB 0.388 42.461 42.059 0.023 0.000 1.105 127 L HN 0.131 nan 8.230 nan 0.000 0.477 128 K N 0.472 120.902 120.400 0.050 0.000 2.354 128 K HA 0.110 4.431 4.320 0.001 0.000 0.194 128 K C -0.057 176.558 176.600 0.025 0.000 1.038 128 K CA 0.104 56.413 56.287 0.036 0.000 1.052 128 K CB 0.562 33.078 32.500 0.027 0.000 0.861 128 K HN 0.732 nan 8.250 nan 0.000 0.535 129 S N 0.088 115.812 115.700 0.039 0.000 2.550 129 S HA 0.595 5.066 4.470 0.001 0.000 0.270 129 S C -1.143 173.484 174.600 0.046 0.000 1.145 129 S CA -0.996 57.218 58.200 0.024 0.000 0.852 129 S CB 1.833 65.077 63.200 0.073 0.000 1.119 129 S HN 0.156 nan 8.310 nan 0.000 0.465 130 I N 0.893 121.480 120.570 0.028 0.000 2.656 130 I HA 0.765 4.935 4.170 0.001 0.000 0.292 130 I C -1.339 174.804 176.117 0.042 0.000 1.144 130 I CA -0.876 60.419 61.300 -0.009 0.000 1.038 130 I CB 1.881 39.840 38.000 -0.068 0.000 1.244 130 I HN 1.101 nan 8.210 nan 0.000 0.420 131 A N 6.815 129.629 122.820 -0.010 0.000 2.318 131 A HA 0.769 5.089 4.320 0.001 0.000 0.317 131 A C -1.610 175.919 177.584 -0.091 0.000 1.159 131 A CA -0.275 51.815 52.037 0.088 0.000 0.799 131 A CB 0.515 19.582 19.000 0.113 0.000 1.194 131 A HN 0.558 nan 8.150 nan 0.000 0.479 132 F N 3.954 123.929 119.950 0.042 0.000 2.469 132 F HA 0.595 5.122 4.527 0.000 0.000 0.332 132 F C -1.819 174.045 175.800 0.106 0.000 1.103 132 F CA -1.779 56.271 58.000 0.084 0.000 0.979 132 F CB 2.451 41.550 39.000 0.166 0.000 1.137 132 F HN 0.403 nan 8.300 nan 0.000 0.463 133 P HA 0.134 nan 4.420 nan 0.000 0.301 133 P C -0.875 176.530 177.300 0.176 0.000 1.309 133 P CA -0.702 62.496 63.100 0.163 0.000 0.782 133 P CB 1.206 32.973 31.700 0.112 0.000 1.282 134 S N -0.020 115.734 115.700 0.090 0.000 2.414 134 S HA 0.323 4.793 4.470 0.001 0.000 0.290 134 S C 0.512 175.179 174.600 0.111 0.000 1.160 134 S CA -0.665 57.584 58.200 0.082 0.000 1.069 134 S CB -1.889 61.341 63.200 0.051 0.000 1.012 134 S HN 0.273 nan 8.310 nan 0.000 0.510 135 I N 1.925 122.568 120.570 0.122 0.000 2.793 135 I HA 0.863 5.033 4.170 0.001 0.000 0.313 135 I C 1.290 177.383 176.117 -0.040 0.000 0.998 135 I CA -0.292 61.045 61.300 0.061 0.000 1.140 135 I CB 0.986 39.036 38.000 0.085 0.000 1.327 135 I HN 0.718 nan 8.210 nan 0.000 0.491 136 G N 3.082 111.829 108.800 -0.088 0.000 4.039 136 G HA2 -0.326 3.635 3.960 0.001 0.000 0.220 136 G HA3 -0.326 3.635 3.960 0.001 0.000 0.220 136 G C 0.408 175.339 174.900 0.051 0.000 1.391 136 G CA 0.406 45.354 45.100 -0.253 0.000 0.920 136 G HN 1.260 nan 8.290 nan 0.000 0.599 137 S N 1.090 116.816 115.700 0.043 0.000 2.603 137 S HA 0.675 5.146 4.470 0.001 0.000 0.268 137 S C 1.412 176.059 174.600 0.079 0.000 1.317 137 S CA 1.084 59.334 58.200 0.085 0.000 1.012 137 S CB 1.548 64.773 63.200 0.040 0.000 0.926 137 S HN 2.680 nan 8.310 nan 0.000 0.539 138 G N 2.368 111.205 108.800 0.062 0.000 2.742 138 G HA2 -0.334 3.626 3.960 0.001 0.000 0.255 138 G HA3 -0.334 3.626 3.960 0.001 0.000 0.255 138 G C 0.728 175.675 174.900 0.078 0.000 1.322 138 G CA 0.354 45.492 45.100 0.063 0.000 0.967 138 G HN 0.914 nan 8.290 nan 0.000 0.556 139 R N 0.894 121.446 120.500 0.087 0.000 2.103 139 R HA -0.089 4.252 4.340 0.001 0.000 0.242 139 R C 2.041 178.409 176.300 0.114 0.000 1.142 139 R CA 2.411 58.568 56.100 0.094 0.000 0.960 139 R CB -0.434 29.925 30.300 0.099 0.000 0.858 139 R HN 0.470 nan 8.270 nan 0.000 0.439 140 N N -1.138 117.653 118.700 0.152 0.000 2.322 140 N HA 0.135 4.876 4.740 0.001 0.000 0.194 140 N C 0.461 176.154 175.510 0.305 0.000 1.126 140 N CA 0.886 54.072 53.050 0.226 0.000 0.845 140 N CB 1.289 39.929 38.487 0.256 0.000 0.976 140 N HN 0.489 nan 8.380 nan 0.000 0.475 141 G N -0.516 108.405 108.800 0.203 0.000 2.199 141 G HA2 -0.286 3.675 3.960 0.001 0.000 0.254 141 G HA3 -0.286 3.675 3.960 0.001 0.000 0.254 141 G C 0.003 174.827 174.900 -0.127 0.000 0.982 141 G CA -0.382 44.785 45.100 0.112 0.000 0.632 141 G HN 0.238 nan 8.290 nan 0.000 0.529 142 F N 2.156 121.996 119.950 -0.183 0.000 2.471 142 F HA 0.460 4.987 4.527 0.000 0.000 0.353 142 F C -1.322 174.126 175.800 -0.586 0.000 1.113 142 F CA -1.730 55.963 58.000 -0.511 0.000 1.262 142 F CB 0.604 39.506 39.000 -0.163 0.000 1.146 142 F HN -0.121 nan 8.300 nan 0.000 0.578 143 P HA 0.058 nan 4.420 nan 0.000 0.269 143 P C 0.256 177.445 177.300 -0.185 0.000 1.209 143 P CA -0.077 62.779 63.100 -0.407 0.000 0.776 143 P CB 0.698 32.129 31.700 -0.448 0.000 0.876 144 K N 1.475 121.806 120.400 -0.115 0.000 2.044 144 K HA -0.247 4.073 4.320 0.001 0.000 0.210 144 K C 1.878 178.421 176.600 -0.094 0.000 1.049 144 K CA 1.410 57.660 56.287 -0.061 0.000 0.927 144 K CB -0.236 32.248 32.500 -0.027 0.000 0.713 144 K HN 0.508 nan 8.250 nan 0.000 0.443 145 Q N 0.777 120.512 119.800 -0.107 0.000 2.119 145 Q HA -0.117 4.223 4.340 0.001 0.000 0.201 145 Q C 1.812 177.738 176.000 -0.123 0.000 0.972 145 Q CA 1.810 57.536 55.803 -0.128 0.000 0.847 145 Q CB -0.148 28.532 28.738 -0.097 0.000 0.903 145 Q HN 0.288 nan 8.270 nan 0.000 0.433 146 T N 1.057 115.560 114.554 -0.085 0.000 2.708 146 T HA -0.075 4.275 4.350 0.001 0.000 0.266 146 T C 1.828 176.536 174.700 0.014 0.000 1.037 146 T CA 1.608 63.704 62.100 -0.007 0.000 1.146 146 T CB -0.387 68.495 68.868 0.023 0.000 0.865 146 T HN 0.445 nan 8.240 nan 0.000 0.435 147 A N 1.594 124.409 122.820 -0.008 0.000 1.877 147 A HA 0.140 4.461 4.320 0.001 0.000 0.216 147 A C 2.676 180.130 177.584 -0.216 0.000 1.186 147 A CA 1.914 53.884 52.037 -0.112 0.000 0.620 147 A CB -1.231 17.700 19.000 -0.114 0.000 0.822 147 A HN 0.504 nan 8.150 nan 0.000 0.443 148 A N -1.239 121.391 122.820 -0.317 0.000 1.883 148 A HA -0.239 4.081 4.320 0.001 0.000 0.217 148 A C 2.226 179.511 177.584 -0.498 0.000 1.186 148 A CA 1.878 53.508 52.037 -0.677 0.000 0.624 148 A CB -0.587 17.829 19.000 -0.974 0.000 0.822 148 A HN 0.545 nan 8.150 nan 0.000 0.444 149 Q N -0.183 119.432 119.800 -0.308 0.000 2.050 149 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 149 Q C 2.140 178.046 176.000 -0.157 0.000 0.980 149 Q CA 1.741 57.419 55.803 -0.207 0.000 0.840 149 Q CB -0.317 28.347 28.738 -0.123 0.000 0.898 149 Q HN 0.712 nan 8.270 nan 0.000 0.424 150 L N 0.057 121.209 121.223 -0.118 0.000 2.046 150 L HA -0.202 4.138 4.340 0.001 0.000 0.208 150 L C 2.540 179.334 176.870 -0.127 0.000 1.077 150 L CA 0.881 55.671 54.840 -0.083 0.000 0.747 150 L CB -0.381 41.657 42.059 -0.036 0.000 0.896 150 L HN 0.203 nan 8.230 nan 0.000 0.432 151 I N -0.811 119.647 120.570 -0.187 0.000 2.202 151 I HA -0.289 3.881 4.170 0.001 0.000 0.242 151 I C 2.324 178.334 176.117 -0.178 0.000 1.091 151 I CA 0.932 62.112 61.300 -0.200 0.000 1.368 151 I CB -0.208 37.665 38.000 -0.212 0.000 1.058 151 I HN 0.196 nan 8.210 nan 0.000 0.410 152 L N 0.641 121.737 121.223 -0.212 0.000 2.093 152 L HA -0.187 4.153 4.340 0.001 0.000 0.208 152 L C 2.441 179.267 176.870 -0.074 0.000 1.085 152 L CA 1.814 56.573 54.840 -0.134 0.000 0.755 152 L CB -1.150 40.787 42.059 -0.204 0.000 0.904 152 L HN 0.288 nan 8.230 nan 0.000 0.435 153 K N -0.378 119.970 120.400 -0.086 0.000 2.097 153 K HA -0.114 4.206 4.320 0.001 0.000 0.206 153 K C 2.142 178.720 176.600 -0.036 0.000 1.049 153 K CA 1.282 57.540 56.287 -0.049 0.000 0.933 153 K CB 0.002 32.475 32.500 -0.045 0.000 0.717 153 K HN 0.255 nan 8.250 nan 0.000 0.442 154 A N 1.323 124.108 122.820 -0.058 0.000 1.898 154 A HA -0.139 4.181 4.320 0.001 0.000 0.216 154 A C 2.061 179.605 177.584 -0.066 0.000 1.181 154 A CA 1.234 53.239 52.037 -0.053 0.000 0.620 154 A CB -0.490 18.462 19.000 -0.081 0.000 0.819 154 A HN 0.170 nan 8.150 nan 0.000 0.442 155 I N -0.843 119.665 120.570 -0.103 0.000 2.202 155 I HA -0.209 3.962 4.170 0.001 0.000 0.242 155 I C 2.861 178.929 176.117 -0.082 0.000 1.091 155 I CA 1.491 62.691 61.300 -0.166 0.000 1.368 155 I CB -0.282 37.681 38.000 -0.061 0.000 1.058 155 I HN 0.420 nan 8.210 nan 0.000 0.410 156 S N 0.652 116.380 115.700 0.046 0.000 2.356 156 S HA -0.209 4.262 4.470 0.001 0.000 0.223 156 S C 2.289 176.949 174.600 0.099 0.000 1.032 156 S CA 2.129 60.402 58.200 0.122 0.000 1.005 156 S CB -0.375 62.862 63.200 0.062 0.000 0.867 156 S HN 0.595 nan 8.310 nan 0.000 0.449 157 S N -0.194 115.533 115.700 0.045 0.000 2.383 157 S HA -0.138 4.332 4.470 0.001 0.000 0.227 157 S C 1.788 176.405 174.600 0.027 0.000 1.026 157 S CA 1.140 59.362 58.200 0.036 0.000 0.981 157 S CB -1.068 62.145 63.200 0.020 0.000 0.818 157 S HN 0.720 nan 8.310 nan 0.000 0.472 158 Y N 1.762 121.988 120.300 -0.124 0.000 2.128 158 Y HA -0.079 4.471 4.550 0.001 0.000 0.284 158 Y C 1.840 177.682 175.900 -0.098 0.000 1.154 158 Y CA 1.523 59.517 58.100 -0.176 0.000 1.149 158 Y CB -0.633 37.615 38.460 -0.354 0.000 0.976 158 Y HN 0.283 nan 8.280 nan 0.000 0.505 159 F N -1.445 118.569 119.950 0.107 0.000 2.234 159 F HA -0.210 4.317 4.527 0.000 0.000 0.299 159 F C 2.290 178.061 175.800 -0.048 0.000 1.087 159 F CA 0.799 58.813 58.000 0.024 0.000 1.340 159 F CB -0.358 38.704 39.000 0.102 0.000 1.031 159 F HN -0.101 nan 8.300 nan 0.000 0.500 160 V N -1.151 118.849 119.914 0.144 0.000 2.427 160 V HA -0.247 3.873 4.120 0.001 0.000 0.248 160 V C 1.989 178.086 176.094 0.004 0.000 1.051 160 V CA 2.047 64.391 62.300 0.073 0.000 1.048 160 V CB -0.489 31.370 31.823 0.059 0.000 0.666 160 V HN 0.232 nan 8.190 nan 0.000 0.456 161 S N -1.090 114.573 115.700 -0.062 0.000 2.501 161 S HA -0.006 4.464 4.470 0.001 0.000 0.220 161 S C 1.045 175.543 174.600 -0.170 0.000 0.997 161 S CA 0.561 58.696 58.200 -0.109 0.000 0.919 161 S CB 0.127 63.251 63.200 -0.128 0.000 0.778 161 S HN 0.618 nan 8.310 nan 0.000 0.523 162 T N 2.913 117.327 114.554 -0.233 0.000 3.390 162 T HA 0.288 4.639 4.350 0.001 0.000 0.351 162 T C 0.887 175.555 174.700 -0.054 0.000 1.759 162 T CA -0.351 61.610 62.100 -0.232 0.000 1.561 162 T CB 0.478 69.001 68.868 -0.575 0.000 1.011 162 T HN 0.072 nan 8.240 nan 0.000 0.689 163 M N 1.272 120.857 119.600 -0.025 0.000 2.346 163 M HA -0.060 4.421 4.480 0.001 0.000 0.263 163 M C 2.255 178.565 176.300 0.016 0.000 1.064 163 M CA 1.203 56.507 55.300 0.007 0.000 1.083 163 M CB -1.005 31.596 32.600 0.002 0.000 1.399 163 M HN 0.573 nan 8.290 nan 0.000 0.435 164 S N -1.524 114.184 115.700 0.012 0.000 2.593 164 S HA 0.071 4.541 4.470 0.001 0.000 0.217 164 S C 0.908 175.540 174.600 0.054 0.000 0.966 164 S CA -0.307 57.907 58.200 0.025 0.000 0.914 164 S CB -0.247 62.963 63.200 0.017 0.000 0.776 164 S HN 0.324 nan 8.310 nan 0.000 0.523 165 S N 2.285 118.040 115.700 0.092 0.000 2.558 165 S HA 0.086 4.556 4.470 0.001 0.000 0.293 165 S C 1.315 175.991 174.600 0.127 0.000 1.292 165 S CA 0.264 58.573 58.200 0.183 0.000 1.063 165 S CB 0.355 63.788 63.200 0.389 0.000 0.831 165 S HN 0.664 nan 8.310 nan 0.000 0.499 166 S N 4.628 120.405 115.700 0.128 0.000 2.524 166 S HA 0.211 4.681 4.470 0.001 0.000 0.216 166 S C 0.567 175.212 174.600 0.074 0.000 0.987 166 S CA -0.275 57.970 58.200 0.076 0.000 0.909 166 S CB -0.390 62.846 63.200 0.061 0.000 0.781 166 S HN 0.713 nan 8.310 nan 0.000 0.521 167 I N 2.321 122.979 120.570 0.147 0.000 2.581 167 I HA 0.268 4.438 4.170 0.001 0.000 0.285 167 I C 1.496 177.609 176.117 -0.008 0.000 1.129 167 I CA 0.031 61.415 61.300 0.140 0.000 1.397 167 I CB 0.760 38.968 38.000 0.347 0.000 1.399 167 I HN 0.353 nan 8.210 nan 0.000 0.537 168 K N 4.272 124.644 120.400 -0.047 0.000 2.370 168 K HA 0.246 4.567 4.320 0.001 0.000 0.194 168 K C 0.687 177.200 176.600 -0.145 0.000 1.070 168 K CA 0.544 56.760 56.287 -0.119 0.000 0.998 168 K CB 0.486 nan 32.500 nan 0.000 0.911 168 K HN 0.638 nan 8.250 nan 0.000 0.533 169 T N 0.444 114.909 114.554 -0.148 0.000 2.928 169 T HA 0.537 4.887 4.350 0.001 0.000 0.296 169 T C -1.360 173.132 174.700 -0.348 0.000 1.000 169 T CA -0.471 61.456 62.100 -0.287 0.000 0.989 169 T CB 1.809 70.430 68.868 -0.411 0.000 1.005 169 T HN 0.003 nan 8.240 nan 0.000 0.442 170 V N 3.937 123.638 119.914 -0.356 0.000 2.409 170 V HA 0.475 4.596 4.120 0.001 0.000 0.291 170 V C -1.177 174.577 176.094 -0.568 0.000 1.020 170 V CA -0.910 61.195 62.300 -0.325 0.000 0.848 170 V CB 0.876 32.602 31.823 -0.161 0.000 0.990 170 V HN 0.840 nan 8.190 nan 0.000 0.430 171 Y N 3.864 124.031 120.300 -0.223 0.000 2.361 171 Y HA 0.621 5.171 4.550 0.001 0.000 0.332 171 Y C -0.262 175.443 175.900 -0.326 0.000 1.101 171 Y CA -0.635 57.344 58.100 -0.202 0.000 1.137 171 Y CB 1.647 40.112 38.460 0.010 0.000 1.207 171 Y HN 0.523 nan 8.280 nan 0.000 0.463 172 F N 2.071 122.168 119.950 0.244 0.000 2.382 172 F HA 0.414 4.941 4.527 0.000 0.000 0.361 172 F C -0.682 175.122 175.800 0.007 0.000 1.109 172 F CA -1.099 56.934 58.000 0.055 0.000 1.031 172 F CB 1.062 39.975 39.000 -0.146 0.000 1.234 172 F HN 0.090 nan 8.300 nan 0.000 0.445 173 V N 5.870 125.887 119.914 0.172 0.000 2.353 173 V HA 0.322 4.443 4.120 0.001 0.000 0.264 173 V C 0.100 176.224 176.094 0.050 0.000 1.049 173 V CA -0.268 62.087 62.300 0.092 0.000 0.896 173 V CB 0.299 32.169 31.823 0.079 0.000 1.025 173 V HN 0.582 nan 8.190 nan 0.000 0.475 174 L N 3.596 124.834 121.223 0.026 0.000 2.301 174 L HA 0.609 4.950 4.340 0.001 0.000 0.264 174 L C 0.267 177.208 176.870 0.120 0.000 1.016 174 L CA -0.451 54.400 54.840 0.019 0.000 0.821 174 L CB 2.038 44.045 42.059 -0.086 0.000 1.346 174 L HN 0.517 nan 8.230 nan 0.000 0.429 175 F N -0.289 119.639 119.950 -0.036 0.000 2.570 175 F HA 0.249 4.777 4.527 0.000 0.000 0.290 175 F C 0.716 176.505 175.800 -0.019 0.000 0.910 175 F CA -0.258 57.727 58.000 -0.025 0.000 1.119 175 F CB 0.531 39.521 39.000 -0.016 0.000 0.922 175 F HN 0.531 nan 8.300 nan 0.000 0.703 176 D N 0.440 120.810 120.400 -0.049 0.000 2.425 176 D HA 0.117 4.757 4.640 0.001 0.000 0.247 176 D C 1.102 177.318 176.300 -0.140 0.000 1.147 176 D CA 0.626 54.553 54.000 -0.122 0.000 0.879 176 D CB 1.586 42.396 40.800 0.017 0.000 1.179 176 D HN 0.151 nan 8.370 nan 0.000 0.456 177 S N 2.762 118.359 115.700 -0.172 0.000 2.359 177 S HA -0.239 4.231 4.470 0.001 0.000 0.224 177 S C 1.671 176.234 174.600 -0.061 0.000 1.035 177 S CA 1.189 59.317 58.200 -0.121 0.000 1.018 177 S CB -0.288 62.842 63.200 -0.116 0.000 0.876 177 S HN 0.761 nan 8.310 nan 0.000 0.448 178 E N 1.036 121.210 120.200 -0.044 0.000 2.077 178 E HA -0.144 4.206 4.350 0.001 0.000 0.193 178 E C 1.951 178.554 176.600 0.005 0.000 0.989 178 E CA 1.386 57.774 56.400 -0.020 0.000 0.800 178 E CB -0.138 29.552 29.700 -0.016 0.000 0.746 178 E HN 0.387 nan 8.360 nan 0.000 0.452 179 S N 0.599 116.309 115.700 0.017 0.000 2.370 179 S HA -0.149 4.321 4.470 0.001 0.000 0.226 179 S C 1.962 176.622 174.600 0.101 0.000 1.033 179 S CA 1.264 59.507 58.200 0.073 0.000 1.011 179 S CB -0.246 62.987 63.200 0.057 0.000 0.852 179 S HN 0.306 nan 8.310 nan 0.000 0.457 180 I N 1.390 121.975 120.570 0.025 0.000 2.226 180 I HA -0.147 4.023 4.170 0.001 0.000 0.245 180 I C 2.707 178.852 176.117 0.047 0.000 1.100 180 I CA 1.192 62.505 61.300 0.021 0.000 1.374 180 I CB -0.863 37.120 38.000 -0.029 0.000 1.057 180 I HN 0.372 nan 8.210 nan 0.000 0.413 181 G N 1.108 109.918 108.800 0.017 0.000 2.418 181 G HA2 -0.207 3.753 3.960 0.001 0.000 0.217 181 G HA3 -0.207 3.753 3.960 0.001 0.000 0.217 181 G C 1.702 176.608 174.900 0.010 0.000 1.158 181 G CA 0.679 45.783 45.100 0.007 0.000 0.771 181 G HN 0.313 nan 8.290 nan 0.000 0.545 182 I N -0.898 119.682 120.570 0.017 0.000 2.179 182 I HA -0.167 4.003 4.170 0.001 0.000 0.242 182 I C 2.471 178.546 176.117 -0.069 0.000 1.088 182 I CA 1.004 62.287 61.300 -0.029 0.000 1.357 182 I CB -0.258 37.723 38.000 -0.033 0.000 1.051 182 I HN 0.105 nan 8.210 nan 0.000 0.409 183 Y N 0.321 120.549 120.300 -0.119 0.000 2.224 183 Y HA -0.211 4.340 4.550 0.000 0.000 0.289 183 Y C 2.528 178.351 175.900 -0.128 0.000 1.146 183 Y CA 1.399 59.392 58.100 -0.178 0.000 1.182 183 Y CB -0.518 37.811 38.460 -0.218 0.000 0.983 183 Y HN -0.098 nan 8.280 nan 0.000 0.524 184 V N -0.154 119.801 119.914 0.069 0.000 2.343 184 V HA -0.332 3.788 4.120 0.001 0.000 0.247 184 V C 2.049 178.136 176.094 -0.012 0.000 1.051 184 V CA 2.023 64.343 62.300 0.033 0.000 1.036 184 V CB -0.602 31.239 31.823 0.030 0.000 0.654 184 V HN 0.449 nan 8.190 nan 0.000 0.451 185 Q N -0.708 119.072 119.800 -0.034 0.000 2.084 185 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 185 Q C 2.340 178.293 176.000 -0.078 0.000 0.978 185 Q CA 1.359 57.132 55.803 -0.050 0.000 0.844 185 Q CB -0.145 28.562 28.738 -0.053 0.000 0.898 185 Q HN 0.570 nan 8.270 nan 0.000 0.426 186 E N 0.382 120.504 120.200 -0.131 0.000 2.152 186 E HA -0.097 4.254 4.350 0.001 0.000 0.192 186 E C 1.880 178.400 176.600 -0.133 0.000 0.983 186 E CA 0.960 57.259 56.400 -0.169 0.000 0.818 186 E CB -0.075 29.446 29.700 -0.300 0.000 0.758 186 E HN 0.450 nan 8.360 nan 0.000 0.467 187 M N 0.187 119.725 119.600 -0.103 0.000 2.229 187 M HA -0.035 4.445 4.480 0.001 0.000 0.264 187 M C 2.152 178.431 176.300 -0.034 0.000 1.063 187 M CA 1.229 56.502 55.300 -0.045 0.000 1.114 187 M CB -0.180 32.432 32.600 0.021 0.000 1.387 187 M HN -0.015 nan 8.290 nan 0.000 0.420 188 A N 0.458 123.257 122.820 -0.034 0.000 2.216 188 A HA -0.103 4.217 4.320 0.001 0.000 0.214 188 A C 1.764 179.324 177.584 -0.040 0.000 1.160 188 A CA 1.165 53.185 52.037 -0.028 0.000 0.725 188 A CB -0.518 18.469 19.000 -0.021 0.000 0.784 188 A HN 0.470 nan 8.150 nan 0.000 0.472 189 K N -0.541 119.828 120.400 -0.052 0.000 2.387 189 K HA 0.334 4.654 4.320 0.001 0.000 0.198 189 K C -0.462 176.100 176.600 -0.064 0.000 1.022 189 K CA -0.059 56.196 56.287 -0.053 0.000 1.128 189 K CB 0.206 32.672 32.500 -0.057 0.000 0.853 189 K HN 0.397 nan 8.250 nan 0.000 0.523 190 L N 1.456 122.633 121.223 -0.077 0.000 2.331 190 L HA 0.220 4.561 4.340 0.001 0.000 0.275 190 L C -0.397 176.354 176.870 -0.199 0.000 1.022 190 L CA -0.893 53.883 54.840 -0.107 0.000 0.812 190 L CB 1.038 43.051 42.059 -0.075 0.000 1.257 190 L HN 0.118 nan 8.230 nan 0.000 0.435 191 D N 2.551 122.762 120.400 -0.314 0.000 3.025 191 D HA -0.089 4.551 4.640 0.001 0.000 0.201 191 D C -0.057 175.979 176.300 -0.440 0.000 1.267 191 D CA 1.170 54.762 54.000 -0.681 0.000 0.736 191 D CB -0.292 39.676 40.800 -1.386 0.000 0.883 191 D HN 0.756 nan 8.370 nan 0.000 0.388 192 A N 0.000 122.724 122.820 -0.160 0.000 2.254 192 A HA 0.000 4.320 4.320 0.001 0.000 0.244 192 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 192 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486