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 3h4p_1_l DATA FIRST_RESID 7 DATA SEQUENCE TTTVGLICDD AVILATDKRA SLGNLVADKE AKKLYKIDDY IAMTIAGSVG DATA SEQUENCE DAQAIVRLLI AEAKLYKMRT GRNIPPLACA TLLSNILHSS RMFPFLTQII DATA SEQUENCE IGGYDLLEGA KLFSLDPLGG MNEEKTFTAT GSGSPIAYGV LEAGYDRDMS DATA SEQUENCE VEEGIKLALN ALKSAMERDT FSGNGISLAV ITKDGVKIFE DEEIEKILDS DATA SEQUENCE MK 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.754 174.700 0.090 0.000 1.109 7 T CA 0.000 62.162 62.100 0.104 0.000 1.349 7 T CB 0.000 68.938 68.868 0.117 0.000 0.612 8 T N 2.250 116.853 114.554 0.083 0.000 4.412 8 T HA 0.499 4.849 4.350 -0.000 0.000 0.341 8 T C -0.791 173.960 174.700 0.085 0.000 0.789 8 T CA -0.125 62.023 62.100 0.081 0.000 0.944 8 T CB 0.416 69.334 68.868 0.082 0.000 1.145 8 T HN 0.771 nan 8.240 nan 0.000 0.464 9 T N 1.294 115.902 114.554 0.090 0.000 2.908 9 T HA 0.908 5.258 4.350 -0.000 0.000 0.290 9 T C 0.021 174.785 174.700 0.107 0.000 1.034 9 T CA -0.784 61.371 62.100 0.091 0.000 1.010 9 T CB 1.735 70.655 68.868 0.086 0.000 1.068 9 T HN 0.713 nan 8.240 nan 0.000 0.481 10 V N -1.316 118.657 119.914 0.098 0.000 3.141 10 V HA 1.049 5.168 4.120 -0.000 0.000 0.312 10 V C 0.194 176.338 176.094 0.083 0.000 1.157 10 V CA -0.949 61.412 62.300 0.102 0.000 1.041 10 V CB 1.606 33.486 31.823 0.095 0.000 1.071 10 V HN 1.451 nan 8.190 nan 0.000 0.441 11 G N 0.918 109.763 108.800 0.076 0.000 2.742 11 G HA2 0.776 4.736 3.960 -0.000 0.000 0.296 11 G HA3 0.776 4.736 3.960 -0.000 0.000 0.296 11 G C -1.519 173.419 174.900 0.065 0.000 1.436 11 G CA -0.410 44.727 45.100 0.061 0.000 0.928 11 G HN 1.742 nan 8.290 nan 0.000 0.520 12 L N -0.806 120.462 121.223 0.076 0.000 2.672 12 L HA 0.697 5.037 4.340 -0.000 0.000 0.256 12 L C -1.717 175.236 176.870 0.137 0.000 0.946 12 L CA -1.203 53.706 54.840 0.116 0.000 0.889 12 L CB 1.844 43.994 42.059 0.150 0.000 1.441 12 L HN 0.444 nan 8.230 nan 0.000 0.418 13 I N 2.290 122.970 120.570 0.182 0.000 2.307 13 I HA 0.364 4.533 4.170 -0.000 0.000 0.289 13 I C -0.761 175.480 176.117 0.207 0.000 1.021 13 I CA -0.281 61.114 61.300 0.158 0.000 1.224 13 I CB 1.375 39.438 38.000 0.104 0.000 1.376 13 I HN 0.611 nan 8.210 nan 0.000 0.470 14 C N 5.968 125.343 119.300 0.125 0.000 2.335 14 C HA 0.340 4.800 4.460 -0.000 0.000 0.318 14 C C 0.502 175.512 174.990 0.034 0.000 1.150 14 C CA -0.412 58.638 59.018 0.054 0.000 1.466 14 C CB -0.750 27.009 27.740 0.032 0.000 2.024 14 C HN 0.966 nan 8.230 nan 0.000 0.429 15 D N 1.978 122.391 120.400 0.021 0.000 4.134 15 D HA -0.235 4.405 4.640 -0.000 0.000 0.141 15 D C 0.790 177.124 176.300 0.057 0.000 0.779 15 D CA 2.240 56.254 54.000 0.023 0.000 1.126 15 D CB -0.613 40.190 40.800 0.005 0.000 0.523 15 D HN 0.594 nan 8.370 nan 0.000 0.513 16 D N 0.341 120.772 120.400 0.052 0.000 2.120 16 D HA 0.188 4.828 4.640 -0.000 0.000 0.191 16 D C 0.933 177.320 176.300 0.145 0.000 0.994 16 D CA 2.592 56.636 54.000 0.072 0.000 0.838 16 D CB -0.173 40.635 40.800 0.014 0.000 0.976 16 D HN 0.473 nan 8.370 nan 0.000 0.447 17 A N -1.040 121.842 122.820 0.104 0.000 3.827 17 A HA 0.694 5.014 4.320 -0.000 0.000 0.199 17 A C -1.203 176.446 177.584 0.107 0.000 0.867 17 A CA -0.517 51.608 52.037 0.147 0.000 0.776 17 A CB 0.847 19.881 19.000 0.057 0.000 1.446 17 A HN -0.033 nan 8.150 nan 0.000 0.768 18 V N 0.136 120.104 119.914 0.089 0.000 2.789 18 V HA 0.532 4.652 4.120 -0.000 0.000 0.311 18 V C -1.240 174.888 176.094 0.056 0.000 1.073 18 V CA -0.229 62.114 62.300 0.071 0.000 0.921 18 V CB 1.452 33.309 31.823 0.057 0.000 1.009 18 V HN 0.603 nan 8.190 nan 0.000 0.426 19 I N 4.180 124.789 120.570 0.066 0.000 2.525 19 I HA 0.599 4.769 4.170 -0.000 0.000 0.301 19 I C -0.446 175.705 176.117 0.057 0.000 0.992 19 I CA -0.323 61.016 61.300 0.065 0.000 1.162 19 I CB 1.574 39.628 38.000 0.090 0.000 1.332 19 I HN 0.326 nan 8.210 nan 0.000 0.458 20 L N 4.499 125.749 121.223 0.044 0.000 2.401 20 L HA 0.932 5.272 4.340 -0.000 0.000 0.266 20 L C -0.705 176.197 176.870 0.053 0.000 0.991 20 L CA -0.756 54.110 54.840 0.044 0.000 0.818 20 L CB 2.047 44.120 42.059 0.024 0.000 1.321 20 L HN 0.764 nan 8.230 nan 0.000 0.413 21 A N 1.116 123.974 122.820 0.063 0.000 2.488 21 A HA 0.778 5.097 4.320 -0.000 0.000 0.295 21 A C -0.420 177.204 177.584 0.066 0.000 1.045 21 A CA -0.313 51.766 52.037 0.069 0.000 0.703 21 A CB 1.941 20.989 19.000 0.081 0.000 1.271 21 A HN 0.712 nan 8.150 nan 0.000 0.400 22 T N -1.239 113.351 114.554 0.059 0.000 2.735 22 T HA 0.835 5.185 4.350 -0.000 0.000 0.262 22 T C -0.997 173.738 174.700 0.059 0.000 0.955 22 T CA 0.078 62.214 62.100 0.060 0.000 1.022 22 T CB 1.635 70.533 68.868 0.050 0.000 1.455 22 T HN 0.937 nan 8.240 nan 0.000 0.583 23 D N -0.703 119.732 120.400 0.059 0.000 2.936 23 D HA 0.187 4.827 4.640 -0.000 0.000 0.238 23 D C -0.710 175.620 176.300 0.050 0.000 1.248 23 D CA -0.758 53.274 54.000 0.053 0.000 0.903 23 D CB 1.747 42.583 40.800 0.060 0.000 1.544 23 D HN 0.602 nan 8.370 nan 0.000 0.543 24 K N 2.059 122.482 120.400 0.038 0.000 3.225 24 K HA 0.057 4.377 4.320 -0.000 0.000 0.282 24 K C 0.406 177.027 176.600 0.034 0.000 1.060 24 K CA -0.009 56.297 56.287 0.033 0.000 1.186 24 K CB 0.035 32.548 32.500 0.022 0.000 1.214 24 K HN 0.194 nan 8.250 nan 0.000 0.428 25 R N 1.121 121.647 120.500 0.044 0.000 2.337 25 R HA 0.331 4.671 4.340 -0.000 0.000 0.319 25 R C -1.167 175.163 176.300 0.051 0.000 0.954 25 R CA -0.266 55.857 56.100 0.038 0.000 0.840 25 R CB 1.138 31.458 30.300 0.032 0.000 1.164 25 R HN 0.159 nan 8.270 nan 0.000 0.472 26 A N 2.506 125.349 122.820 0.039 0.000 2.303 26 A HA 0.609 4.928 4.320 -0.000 0.000 0.317 26 A C -0.827 176.769 177.584 0.019 0.000 1.149 26 A CA -0.577 51.488 52.037 0.046 0.000 0.822 26 A CB 1.170 20.196 19.000 0.043 0.000 1.131 26 A HN 0.735 nan 8.150 nan 0.000 0.493 27 S N 1.106 116.828 115.700 0.037 0.000 2.736 27 S HA 0.466 4.936 4.470 -0.000 0.000 0.285 27 S C -1.079 173.539 174.600 0.031 0.000 1.163 27 S CA -0.376 57.813 58.200 -0.019 0.000 1.025 27 S CB 1.010 64.210 63.200 -0.001 0.000 1.030 27 S HN 0.808 nan 8.310 nan 0.000 0.486 28 L N 4.046 125.262 121.223 -0.011 0.000 2.360 28 L HA 0.653 4.993 4.340 -0.000 0.000 0.265 28 L C 0.958 177.843 176.870 0.026 0.000 1.066 28 L CA 1.053 55.908 54.840 0.025 0.000 0.929 28 L CB -0.392 41.675 42.059 0.014 0.000 1.306 28 L HN 1.120 nan 8.230 nan 0.000 0.434 29 G N 3.788 112.643 108.800 0.092 0.000 2.672 29 G HA2 -0.540 3.420 3.960 -0.000 0.000 0.324 29 G HA3 -0.540 3.420 3.960 -0.000 0.000 0.324 29 G C 0.999 175.896 174.900 -0.005 0.000 1.286 29 G CA 0.877 46.044 45.100 0.111 0.000 1.004 29 G HN 0.833 nan 8.290 nan 0.000 0.548 30 N N 0.026 118.720 118.700 -0.009 0.000 2.061 30 N HA -0.031 4.708 4.740 -0.000 0.000 0.193 30 N C 1.270 176.713 175.510 -0.112 0.000 1.030 30 N CA 1.960 54.974 53.050 -0.059 0.000 0.856 30 N CB -0.289 38.187 38.487 -0.019 0.000 1.023 30 N HN 0.914 nan 8.380 nan 0.000 0.424 31 L N 0.830 122.007 121.223 -0.076 0.000 2.452 31 L HA 0.302 4.642 4.340 -0.000 0.000 0.267 31 L C -0.725 176.086 176.870 -0.099 0.000 1.188 31 L CA -0.432 54.365 54.840 -0.071 0.000 0.821 31 L CB 1.056 43.093 42.059 -0.037 0.000 1.102 31 L HN -0.046 nan 8.230 nan 0.000 0.470 32 V N 5.780 125.644 119.914 -0.082 0.000 2.348 32 V HA 0.486 4.606 4.120 -0.000 0.000 0.270 32 V C 0.932 177.002 176.094 -0.039 0.000 1.037 32 V CA 0.254 62.509 62.300 -0.075 0.000 0.872 32 V CB 0.029 31.810 31.823 -0.070 0.000 1.002 32 V HN 1.031 nan 8.190 nan 0.000 0.464 33 A N 3.133 125.937 122.820 -0.027 0.000 1.924 33 A HA 0.161 4.481 4.320 -0.000 0.000 0.211 33 A C 0.843 178.428 177.584 0.001 0.000 1.198 33 A CA 0.575 52.607 52.037 -0.008 0.000 0.657 33 A CB 0.143 19.145 19.000 0.003 0.000 0.852 33 A HN 0.697 nan 8.150 nan 0.000 0.454 34 D N -0.757 119.646 120.400 0.005 0.000 2.593 34 D HA 0.194 4.834 4.640 -0.000 0.000 0.251 34 D C -0.140 176.166 176.300 0.009 0.000 1.140 34 D CA -0.328 53.680 54.000 0.013 0.000 0.855 34 D CB 1.424 42.239 40.800 0.025 0.000 1.267 34 D HN 0.137 nan 8.370 nan 0.000 0.532 35 K N 2.116 122.520 120.400 0.007 0.000 2.525 35 K HA -0.001 4.319 4.320 -0.000 0.000 0.192 35 K C -0.402 176.204 176.600 0.010 0.000 1.029 35 K CA 0.728 57.018 56.287 0.005 0.000 1.029 35 K CB 0.416 32.917 32.500 0.002 0.000 0.814 35 K HN 0.471 nan 8.250 nan 0.000 0.503 36 E N 0.075 120.284 120.200 0.015 0.000 2.712 36 E HA 0.187 4.537 4.350 -0.000 0.000 0.372 36 E C -1.909 174.705 176.600 0.024 0.000 1.058 36 E CA -0.249 56.161 56.400 0.017 0.000 0.747 36 E CB 1.524 31.231 29.700 0.012 0.000 1.596 36 E HN 0.205 nan 8.360 nan 0.000 0.380 37 A N 3.033 125.872 122.820 0.032 0.000 2.287 37 A HA 0.425 4.745 4.320 -0.000 0.000 0.317 37 A C -0.160 177.452 177.584 0.046 0.000 1.220 37 A CA -0.600 51.467 52.037 0.050 0.000 0.835 37 A CB 0.824 19.862 19.000 0.064 0.000 1.180 37 A HN 0.344 nan 8.150 nan 0.000 0.500 38 K N 1.902 122.325 120.400 0.037 0.000 2.447 38 K HA 0.107 4.426 4.320 -0.000 0.000 0.281 38 K C 0.179 176.826 176.600 0.078 0.000 1.031 38 K CA 0.446 56.707 56.287 -0.044 0.000 1.019 38 K CB 0.327 32.711 32.500 -0.194 0.000 0.918 38 K HN 0.706 nan 8.250 nan 0.000 0.476 39 K N 3.355 123.774 120.400 0.033 0.000 2.483 39 K HA 0.127 4.446 4.320 -0.000 0.000 0.206 39 K C -0.831 175.855 176.600 0.144 0.000 1.086 39 K CA -0.328 56.057 56.287 0.164 0.000 1.052 39 K CB 0.557 33.123 32.500 0.110 0.000 0.904 39 K HN 0.236 nan 8.250 nan 0.000 0.557 40 L N 1.165 122.339 121.223 -0.082 0.000 2.406 40 L HA 0.423 4.763 4.340 -0.000 0.000 0.270 40 L C -1.740 174.933 176.870 -0.328 0.000 0.982 40 L CA -0.702 54.086 54.840 -0.087 0.000 0.843 40 L CB 0.743 42.748 42.059 -0.090 0.000 1.225 40 L HN -0.020 nan 8.230 nan 0.000 0.412 41 Y N 3.272 123.576 120.300 0.007 0.000 2.462 41 Y HA 0.507 5.056 4.550 -0.000 0.000 0.346 41 Y C -0.183 175.718 175.900 0.001 0.000 0.976 41 Y CA -0.728 57.375 58.100 0.005 0.000 1.044 41 Y CB 2.078 40.546 38.460 0.013 0.000 1.230 41 Y HN 0.446 nan 8.280 nan 0.000 0.455 42 K N 4.630 125.100 120.400 0.117 0.000 2.293 42 K HA 0.319 4.639 4.320 -0.000 0.000 0.267 42 K C 0.255 176.909 176.600 0.090 0.000 1.010 42 K CA -0.519 55.811 56.287 0.072 0.000 0.875 42 K CB 0.627 33.137 32.500 0.018 0.000 1.106 42 K HN 0.805 nan 8.250 nan 0.000 0.450 43 I N 0.201 120.819 120.570 0.080 0.000 2.429 43 I HA 0.217 4.387 4.170 -0.000 0.000 0.247 43 I C 0.004 176.155 176.117 0.058 0.000 1.099 43 I CA 0.739 62.079 61.300 0.066 0.000 1.422 43 I CB -0.797 37.230 38.000 0.045 0.000 1.112 43 I HN 0.564 nan 8.210 nan 0.000 0.430 44 D N 0.876 121.315 120.400 0.065 0.000 2.738 44 D HA 0.205 4.845 4.640 -0.000 0.000 0.237 44 D C 0.381 176.762 176.300 0.134 0.000 1.123 44 D CA -0.427 53.620 54.000 0.079 0.000 0.856 44 D CB 1.770 42.599 40.800 0.048 0.000 1.552 44 D HN -0.015 nan 8.370 nan 0.000 0.480 45 D N 1.667 122.176 120.400 0.181 0.000 2.332 45 D HA -0.241 4.399 4.640 -0.000 0.000 0.209 45 D C 0.678 177.168 176.300 0.316 0.000 0.988 45 D CA 1.460 55.610 54.000 0.251 0.000 0.912 45 D CB -0.013 40.985 40.800 0.331 0.000 0.899 45 D HN 0.591 nan 8.370 nan 0.000 0.477 46 Y N -0.914 119.402 120.300 0.026 0.000 2.527 46 Y HA 0.277 4.827 4.550 -0.000 0.000 0.247 46 Y C 0.294 176.227 175.900 0.056 0.000 1.138 46 Y CA -0.735 57.395 58.100 0.049 0.000 1.228 46 Y CB 0.951 39.456 38.460 0.074 0.000 1.252 46 Y HN -0.192 nan 8.280 nan 0.000 0.531 47 I N 0.091 120.766 120.570 0.175 0.000 2.647 47 I HA 0.707 4.876 4.170 -0.000 0.000 0.295 47 I C -0.486 175.678 176.117 0.078 0.000 1.078 47 I CA -1.044 60.325 61.300 0.115 0.000 1.048 47 I CB 2.062 40.118 38.000 0.094 0.000 1.239 47 I HN -0.100 nan 8.210 nan 0.000 0.421 48 A N 6.479 129.339 122.820 0.067 0.000 2.498 48 A HA 1.031 5.351 4.320 -0.000 0.000 0.298 48 A C -0.781 176.845 177.584 0.069 0.000 1.075 48 A CA -0.631 51.441 52.037 0.057 0.000 0.714 48 A CB 2.089 21.101 19.000 0.021 0.000 1.299 48 A HN 0.833 nan 8.150 nan 0.000 0.407 49 M N 0.109 119.763 119.600 0.089 0.000 2.618 49 M HA 0.846 5.326 4.480 -0.000 0.000 0.281 49 M C -0.765 175.612 176.300 0.128 0.000 1.267 49 M CA -0.315 55.043 55.300 0.097 0.000 0.845 49 M CB 2.301 34.951 32.600 0.083 0.000 1.732 49 M HN 0.902 nan 8.290 nan 0.000 0.461 50 T N 0.852 115.474 114.554 0.113 0.000 2.841 50 T HA 0.679 5.029 4.350 -0.000 0.000 0.285 50 T C -0.389 174.381 174.700 0.117 0.000 0.991 50 T CA -0.814 61.366 62.100 0.132 0.000 0.966 50 T CB 0.927 69.853 68.868 0.097 0.000 0.962 50 T HN 0.830 nan 8.240 nan 0.000 0.438 51 I N 1.320 121.979 120.570 0.148 0.000 2.440 51 I HA 0.863 5.033 4.170 -0.000 0.000 0.294 51 I C -0.208 175.963 176.117 0.090 0.000 0.995 51 I CA -1.216 60.139 61.300 0.091 0.000 1.306 51 I CB 1.264 39.303 38.000 0.065 0.000 1.407 51 I HN 0.882 nan 8.210 nan 0.000 0.501 52 A N 4.320 127.178 122.820 0.064 0.000 2.414 52 A HA 0.829 5.149 4.320 -0.000 0.000 0.286 52 A C 0.166 177.780 177.584 0.051 0.000 1.073 52 A CA 0.215 52.289 52.037 0.062 0.000 0.727 52 A CB 0.790 19.823 19.000 0.054 0.000 1.215 52 A HN 1.645 nan 8.150 nan 0.000 0.430 53 G N 0.916 109.751 108.800 0.059 0.000 2.731 53 G HA2 0.066 4.026 3.960 -0.000 0.000 0.218 53 G HA3 0.066 4.026 3.960 -0.000 0.000 0.218 53 G C 0.708 175.646 174.900 0.064 0.000 1.349 53 G CA 0.309 45.441 45.100 0.054 0.000 1.225 53 G HN 2.036 nan 8.290 nan 0.000 0.526 54 S N 2.094 117.835 115.700 0.068 0.000 3.024 54 S HA 0.396 4.866 4.470 -0.000 0.000 0.316 54 S C 2.047 176.691 174.600 0.073 0.000 1.197 54 S CA 0.744 58.988 58.200 0.073 0.000 1.097 54 S CB -0.556 62.700 63.200 0.092 0.000 1.471 54 S HN 1.857 nan 8.310 nan 0.000 0.543 55 V N 4.658 124.610 119.914 0.063 0.000 2.277 55 V HA -0.170 3.950 4.120 -0.000 0.000 0.239 55 V C 2.567 178.688 176.094 0.045 0.000 1.006 55 V CA 2.116 64.450 62.300 0.056 0.000 1.018 55 V CB -1.891 29.966 31.823 0.057 0.000 0.665 55 V HN 0.731 nan 8.190 nan 0.000 0.488 56 G N -0.446 108.374 108.800 0.034 0.000 2.591 56 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.218 56 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.218 56 G C 1.028 175.943 174.900 0.026 0.000 1.113 56 G CA 1.250 46.362 45.100 0.021 0.000 0.740 56 G HN 0.721 nan 8.290 nan 0.000 0.569 57 D N -0.026 120.410 120.400 0.061 0.000 2.202 57 D HA 0.221 4.861 4.640 -0.000 0.000 0.214 57 D C 2.778 179.228 176.300 0.250 0.000 0.967 57 D CA 0.949 55.034 54.000 0.142 0.000 0.871 57 D CB -0.288 40.625 40.800 0.188 0.000 1.020 57 D HN 0.185 nan 8.370 nan 0.000 0.474 58 A N 0.945 123.854 122.820 0.148 0.000 1.834 58 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 58 A C 1.969 179.549 177.584 -0.006 0.000 1.203 58 A CA 1.704 53.778 52.037 0.062 0.000 0.621 58 A CB -0.847 18.166 19.000 0.022 0.000 0.841 58 A HN 0.148 nan 8.150 nan 0.000 0.446 59 Q N -0.814 118.958 119.800 -0.045 0.000 2.191 59 Q HA -0.403 3.937 4.340 -0.000 0.000 0.219 59 Q C 2.363 178.319 176.000 -0.073 0.000 1.044 59 Q CA 2.525 58.270 55.803 -0.098 0.000 0.933 59 Q CB -0.992 27.725 28.738 -0.035 0.000 1.049 59 Q HN 0.728 nan 8.270 nan 0.000 0.424 60 A N 0.746 123.569 122.820 0.005 0.000 1.841 60 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 60 A C 2.117 179.722 177.584 0.034 0.000 1.195 60 A CA 1.207 53.261 52.037 0.029 0.000 0.611 60 A CB -0.794 18.245 19.000 0.064 0.000 0.835 60 A HN 0.381 nan 8.150 nan 0.000 0.443 61 I N 0.137 120.762 120.570 0.091 0.000 2.462 61 I HA -0.303 3.866 4.170 -0.000 0.000 0.259 61 I C 2.178 178.265 176.117 -0.048 0.000 1.156 61 I CA 1.288 62.598 61.300 0.017 0.000 1.417 61 I CB -0.329 37.633 38.000 -0.063 0.000 1.088 61 I HN 0.195 nan 8.210 nan 0.000 0.442 62 V N 0.599 120.460 119.914 -0.089 0.000 2.239 62 V HA -0.253 3.867 4.120 -0.000 0.000 0.236 62 V C 2.407 178.459 176.094 -0.070 0.000 1.040 62 V CA 1.708 63.929 62.300 -0.131 0.000 0.996 62 V CB -0.775 30.862 31.823 -0.310 0.000 0.640 62 V HN 0.336 nan 8.190 nan 0.000 0.456 63 R N 0.400 120.862 120.500 -0.063 0.000 2.113 63 R HA -0.168 4.172 4.340 -0.000 0.000 0.244 63 R C 1.936 178.232 176.300 -0.007 0.000 1.142 63 R CA 1.603 57.690 56.100 -0.022 0.000 0.953 63 R CB -0.713 29.579 30.300 -0.013 0.000 0.860 63 R HN 0.447 nan 8.270 nan 0.000 0.438 64 L N 1.152 122.374 121.223 -0.002 0.000 2.786 64 L HA 0.003 4.343 4.340 -0.000 0.000 0.250 64 L C 1.730 178.600 176.870 0.000 0.000 1.151 64 L CA 0.421 55.267 54.840 0.010 0.000 0.910 64 L CB -0.336 41.743 42.059 0.035 0.000 1.082 64 L HN 0.307 nan 8.230 nan 0.000 0.433 65 L N -1.734 119.485 121.223 -0.008 0.000 2.437 65 L HA 0.157 4.497 4.340 -0.000 0.000 0.188 65 L C 2.114 178.982 176.870 -0.002 0.000 1.123 65 L CA 0.248 55.081 54.840 -0.013 0.000 0.981 65 L CB 0.060 42.100 42.059 -0.031 0.000 1.935 65 L HN -0.070 nan 8.230 nan 0.000 0.494 66 I N 1.605 122.176 120.570 0.001 0.000 2.145 66 I HA -0.361 3.809 4.170 -0.000 0.000 0.244 66 I C 2.713 178.842 176.117 0.021 0.000 1.075 66 I CA 1.699 63.009 61.300 0.016 0.000 1.332 66 I CB -0.803 37.213 38.000 0.025 0.000 1.033 66 I HN 0.459 nan 8.210 nan 0.000 0.410 67 A N 0.344 123.176 122.820 0.019 0.000 1.892 67 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 67 A C 2.281 179.883 177.584 0.030 0.000 1.188 67 A CA 1.819 53.870 52.037 0.023 0.000 0.631 67 A CB -0.610 18.401 19.000 0.019 0.000 0.822 67 A HN 0.402 nan 8.150 nan 0.000 0.447 68 E N -0.291 119.925 120.200 0.026 0.000 2.267 68 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 68 E C 2.122 178.760 176.600 0.063 0.000 0.998 68 E CA 1.035 57.459 56.400 0.040 0.000 0.830 68 E CB -0.289 29.427 29.700 0.027 0.000 0.751 68 E HN 0.602 nan 8.360 nan 0.000 0.491 69 A N 1.160 124.003 122.820 0.039 0.000 1.849 69 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 69 A C 1.472 179.095 177.584 0.065 0.000 1.269 69 A CA 0.464 52.519 52.037 0.029 0.000 0.605 69 A CB -0.309 18.690 19.000 -0.002 0.000 0.937 69 A HN 0.018 nan 8.150 nan 0.000 0.461 70 K N -0.152 120.278 120.400 0.049 0.000 3.296 70 K HA 0.126 4.446 4.320 -0.000 0.000 0.275 70 K C 0.166 176.801 176.600 0.057 0.000 0.901 70 K CA 0.267 56.585 56.287 0.052 0.000 1.049 70 K CB -0.394 32.132 32.500 0.042 0.000 1.134 70 K HN 0.466 nan 8.250 nan 0.000 0.318 71 L N -2.433 118.840 121.223 0.082 0.000 1.918 71 L HA 0.022 4.362 4.340 -0.000 0.000 0.150 71 L C 1.513 178.442 176.870 0.099 0.000 1.315 71 L CA -0.127 54.755 54.840 0.071 0.000 1.085 71 L CB -0.372 41.722 42.059 0.060 0.000 2.248 71 L HN 0.230 nan 8.230 nan 0.000 0.481 72 Y N 1.693 121.986 120.300 -0.011 0.000 2.062 72 Y HA -0.406 4.144 4.550 -0.000 0.000 0.276 72 Y C 2.614 178.503 175.900 -0.019 0.000 1.189 72 Y CA 2.842 60.932 58.100 -0.016 0.000 1.130 72 Y CB -0.028 38.421 38.460 -0.019 0.000 0.959 72 Y HN 0.277 nan 8.280 nan 0.000 0.499 73 K N 0.064 120.661 120.400 0.327 0.000 2.015 73 K HA -0.287 4.032 4.320 -0.000 0.000 0.216 73 K C 2.013 178.670 176.600 0.095 0.000 1.052 73 K CA 2.420 58.823 56.287 0.194 0.000 0.937 73 K CB -0.359 32.196 32.500 0.092 0.000 0.719 73 K HN 0.432 nan 8.250 nan 0.000 0.446 74 M N 0.314 119.952 119.600 0.062 0.000 2.084 74 M HA -0.191 4.289 4.480 -0.000 0.000 0.259 74 M C 2.297 178.595 176.300 -0.003 0.000 1.072 74 M CA 1.763 57.078 55.300 0.025 0.000 1.107 74 M CB -0.640 31.973 32.600 0.022 0.000 1.299 74 M HN 0.160 nan 8.290 nan 0.000 0.413 75 R N -0.767 119.718 120.500 -0.025 0.000 2.211 75 R HA -0.119 4.221 4.340 -0.000 0.000 0.240 75 R C 1.140 177.383 176.300 -0.096 0.000 1.144 75 R CA 1.390 57.451 56.100 -0.066 0.000 0.992 75 R CB -0.378 29.867 30.300 -0.092 0.000 0.869 75 R HN 0.365 nan 8.270 nan 0.000 0.462 76 T N -1.484 113.011 114.554 -0.099 0.000 3.794 76 T HA 0.267 4.617 4.350 -0.000 0.000 0.300 76 T C 0.717 175.402 174.700 -0.025 0.000 0.961 76 T CA 0.478 62.516 62.100 -0.103 0.000 1.025 76 T CB 0.186 68.914 68.868 -0.233 0.000 1.175 76 T HN 0.452 nan 8.240 nan 0.000 0.474 77 G N 3.031 111.832 108.800 0.001 0.000 4.608 77 G HA2 -0.390 3.569 3.960 -0.000 0.000 0.352 77 G HA3 -0.390 3.569 3.960 -0.000 0.000 0.352 77 G C 0.210 175.133 174.900 0.039 0.000 1.395 77 G CA 0.592 45.701 45.100 0.015 0.000 1.148 77 G HN 0.749 nan 8.290 nan 0.000 0.804 78 R N 1.941 122.472 120.500 0.051 0.000 2.560 78 R HA 0.017 4.356 4.340 -0.000 0.000 0.296 78 R C 0.232 176.571 176.300 0.065 0.000 0.873 78 R CA 0.614 56.746 56.100 0.054 0.000 1.140 78 R CB -0.199 30.164 30.300 0.105 0.000 0.875 78 R HN 0.514 nan 8.270 nan 0.000 0.419 79 N N 4.112 122.756 118.700 -0.093 0.000 2.452 79 N HA -0.027 4.713 4.740 -0.000 0.000 0.266 79 N C -0.092 175.302 175.510 -0.192 0.000 1.209 79 N CA -0.008 52.959 53.050 -0.138 0.000 0.929 79 N CB 0.409 38.720 38.487 -0.294 0.000 1.063 79 N HN 0.309 nan 8.380 nan 0.000 0.472 80 I N 2.824 123.191 120.570 -0.339 0.000 3.417 80 I HA -0.150 4.020 4.170 -0.000 0.000 0.317 80 I C -1.910 173.968 176.117 -0.398 0.000 1.257 80 I CA -0.400 60.424 61.300 -0.793 0.000 1.379 80 I CB -1.224 36.347 38.000 -0.715 0.000 1.419 80 I HN 0.273 nan 8.210 nan 0.000 0.507 81 P HA -0.019 nan 4.420 nan 0.000 0.264 81 P C -1.644 175.596 177.300 -0.100 0.000 1.183 81 P CA -0.897 62.126 63.100 -0.128 0.000 0.763 81 P CB 0.076 31.734 31.700 -0.070 0.000 0.807 82 P HA -0.187 nan 4.420 nan 0.000 0.210 82 P C 1.359 178.698 177.300 0.065 0.000 1.185 82 P CA 1.742 64.886 63.100 0.074 0.000 0.924 82 P CB -0.444 31.361 31.700 0.175 0.000 0.786 83 L N -3.909 117.436 121.223 0.202 0.000 2.757 83 L HA 0.057 4.397 4.340 -0.000 0.000 0.243 83 L C 1.899 178.666 176.870 -0.172 0.000 1.182 83 L CA 1.480 56.295 54.840 -0.042 0.000 0.851 83 L CB -1.316 40.897 42.059 0.257 0.000 0.989 83 L HN -0.083 nan 8.230 nan 0.000 0.457 84 A N -0.877 121.866 122.820 -0.129 0.000 2.074 84 A HA 0.039 4.358 4.320 -0.000 0.000 0.200 84 A C 2.180 179.672 177.584 -0.153 0.000 1.335 84 A CA 0.441 52.403 52.037 -0.125 0.000 0.922 84 A CB -0.765 18.175 19.000 -0.100 0.000 0.972 84 A HN 0.572 nan 8.150 nan 0.000 0.475 85 C N 0.272 119.465 119.300 -0.178 0.000 2.446 85 C HA 0.183 4.643 4.460 -0.000 0.000 0.277 85 C C 2.864 177.764 174.990 -0.151 0.000 1.275 85 C CA 1.479 60.402 59.018 -0.158 0.000 1.727 85 C CB -1.183 26.476 27.740 -0.135 0.000 2.010 85 C HN 0.645 nan 8.230 nan 0.000 0.486 86 A N 1.199 123.895 122.820 -0.207 0.000 1.841 86 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 86 A C 2.304 179.733 177.584 -0.258 0.000 1.199 86 A CA 2.926 54.792 52.037 -0.284 0.000 0.621 86 A CB -1.711 16.920 19.000 -0.615 0.000 0.835 86 A HN 0.685 nan 8.150 nan 0.000 0.445 87 T N 0.060 114.444 114.554 -0.284 0.000 3.026 87 T HA -0.113 4.237 4.350 -0.000 0.000 0.271 87 T C 1.495 176.113 174.700 -0.136 0.000 1.149 87 T CA 1.253 63.231 62.100 -0.203 0.000 1.088 87 T CB -0.337 68.427 68.868 -0.173 0.000 0.857 87 T HN 0.199 nan 8.240 nan 0.000 0.551 88 L N 0.557 121.705 121.223 -0.125 0.000 2.007 88 L HA 0.138 4.478 4.340 -0.000 0.000 0.205 88 L C 2.358 179.172 176.870 -0.094 0.000 1.073 88 L CA 1.423 56.211 54.840 -0.087 0.000 0.744 88 L CB -0.712 41.304 42.059 -0.072 0.000 0.898 88 L HN 0.224 nan 8.230 nan 0.000 0.435 89 L N -1.261 119.894 121.223 -0.113 0.000 2.021 89 L HA -0.331 4.009 4.340 -0.000 0.000 0.215 89 L C 2.742 179.541 176.870 -0.119 0.000 1.074 89 L CA 1.707 56.471 54.840 -0.125 0.000 0.760 89 L CB -0.836 41.146 42.059 -0.129 0.000 0.889 89 L HN 0.419 nan 8.230 nan 0.000 0.433 90 S N 0.089 115.717 115.700 -0.119 0.000 2.372 90 S HA -0.252 4.218 4.470 -0.000 0.000 0.227 90 S C 1.841 176.406 174.600 -0.058 0.000 1.044 90 S CA 2.105 60.246 58.200 -0.097 0.000 1.050 90 S CB -0.247 62.880 63.200 -0.122 0.000 0.901 90 S HN 0.469 nan 8.310 nan 0.000 0.447 91 N N 0.927 119.591 118.700 -0.060 0.000 2.207 91 N HA 0.106 4.846 4.740 -0.000 0.000 0.182 91 N C 1.864 177.371 175.510 -0.005 0.000 1.020 91 N CA 1.352 54.392 53.050 -0.016 0.000 0.858 91 N CB -0.481 37.987 38.487 -0.031 0.000 0.991 91 N HN 0.506 nan 8.380 nan 0.000 0.427 92 I N 0.951 121.489 120.570 -0.053 0.000 2.163 92 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 92 I C 2.016 178.070 176.117 -0.106 0.000 1.085 92 I CA 0.787 62.042 61.300 -0.074 0.000 1.347 92 I CB -0.238 37.700 38.000 -0.105 0.000 1.044 92 I HN 0.058 nan 8.210 nan 0.000 0.408 93 L N 0.386 121.520 121.223 -0.148 0.000 1.961 93 L HA -0.275 4.064 4.340 -0.000 0.000 0.210 93 L C 2.704 179.551 176.870 -0.038 0.000 1.072 93 L CA 2.079 56.807 54.840 -0.187 0.000 0.749 93 L CB -1.950 40.003 42.059 -0.177 0.000 0.889 93 L HN 0.441 nan 8.230 nan 0.000 0.432 94 H N -0.103 118.923 119.070 -0.074 0.000 2.541 94 H HA -0.112 4.444 4.556 -0.000 0.000 0.289 94 H C 2.115 177.432 175.328 -0.019 0.000 1.054 94 H CA 1.280 57.309 56.048 -0.031 0.000 1.250 94 H CB 0.417 30.159 29.762 -0.034 0.000 1.369 94 H HN 0.449 nan 8.280 nan 0.000 0.578 95 S N -0.992 114.682 115.700 -0.045 0.000 2.406 95 S HA -0.054 4.416 4.470 -0.000 0.000 0.228 95 S C 1.832 176.315 174.600 -0.195 0.000 1.020 95 S CA 0.846 58.972 58.200 -0.125 0.000 0.965 95 S CB -0.152 62.987 63.200 -0.100 0.000 0.798 95 S HN 0.207 nan 8.310 nan 0.000 0.488 96 S N 1.583 117.242 115.700 -0.068 0.000 2.526 96 S HA 0.298 4.768 4.470 -0.000 0.000 0.247 96 S C 1.406 176.082 174.600 0.127 0.000 1.076 96 S CA -0.532 57.706 58.200 0.063 0.000 1.105 96 S CB -0.041 63.339 63.200 0.299 0.000 0.793 96 S HN 0.740 nan 8.310 nan 0.000 0.458 97 R N 0.811 121.296 120.500 -0.025 0.000 2.055 97 R HA 0.109 4.449 4.340 -0.000 0.000 0.228 97 R C 1.922 178.253 176.300 0.051 0.000 1.143 97 R CA 1.210 57.289 56.100 -0.035 0.000 0.945 97 R CB -0.568 29.592 30.300 -0.233 0.000 0.841 97 R HN 0.295 nan 8.270 nan 0.000 0.429 98 M N 0.254 119.898 119.600 0.074 0.000 2.255 98 M HA -0.073 4.407 4.480 -0.000 0.000 0.259 98 M C 0.002 176.392 176.300 0.149 0.000 1.071 98 M CA 1.406 56.787 55.300 0.136 0.000 1.074 98 M CB -0.183 32.554 32.600 0.229 0.000 1.384 98 M HN 0.041 nan 8.290 nan 0.000 0.415 99 F N -0.478 119.454 119.950 -0.030 0.000 2.461 99 F HA 0.332 4.859 4.527 -0.000 0.000 0.332 99 F C -1.635 174.165 175.800 0.000 0.000 1.073 99 F CA -2.447 55.543 58.000 -0.017 0.000 1.017 99 F CB -0.050 38.944 39.000 -0.010 0.000 1.301 99 F HN -0.227 nan 8.300 nan 0.000 0.492 100 P HA 0.063 nan 4.420 nan 0.000 0.226 100 P C -0.469 176.899 177.300 0.113 0.000 1.758 100 P CA 0.354 63.509 63.100 0.091 0.000 0.896 100 P CB -0.507 31.200 31.700 0.013 0.000 1.784 101 F N 2.256 122.250 119.950 0.072 0.000 2.368 101 F HA 0.504 5.031 4.527 -0.000 0.000 0.308 101 F C 0.601 176.414 175.800 0.022 0.000 1.198 101 F CA -0.700 57.322 58.000 0.036 0.000 1.130 101 F CB 0.795 39.802 39.000 0.013 0.000 1.300 101 F HN -0.061 nan 8.300 nan 0.000 0.537 102 L N 0.816 122.443 121.223 0.673 0.000 2.794 102 L HA 0.647 4.987 4.340 -0.000 0.000 0.261 102 L C -1.012 175.978 176.870 0.201 0.000 0.989 102 L CA -0.304 54.704 54.840 0.279 0.000 0.900 102 L CB 1.218 43.377 42.059 0.167 0.000 1.473 102 L HN 0.726 nan 8.230 nan 0.000 0.414 103 T N 0.326 114.924 114.554 0.073 0.000 2.848 103 T HA 0.074 4.424 4.350 -0.000 0.000 0.269 103 T C -1.244 173.455 174.700 -0.002 0.000 1.721 103 T CA -0.482 61.642 62.100 0.041 0.000 1.005 103 T CB 0.166 69.072 68.868 0.062 0.000 2.161 103 T HN 1.009 nan 8.240 nan 0.000 0.520 104 Q N 0.440 120.245 119.800 0.008 0.000 2.162 104 Q HA 0.873 5.213 4.340 -0.000 0.000 0.197 104 Q C -0.026 175.975 176.000 0.002 0.000 1.013 104 Q CA -0.602 55.203 55.803 0.004 0.000 1.040 104 Q CB 1.215 29.964 28.738 0.018 0.000 1.114 104 Q HN 0.727 nan 8.270 nan 0.000 0.547 105 I N 0.494 121.073 120.570 0.014 0.000 2.622 105 I HA 0.078 4.247 4.170 -0.000 0.000 0.294 105 I C -1.710 174.433 176.117 0.042 0.000 1.772 105 I CA -0.135 61.178 61.300 0.022 0.000 1.042 105 I CB 1.186 39.180 38.000 -0.009 0.000 1.590 105 I HN 0.447 nan 8.210 nan 0.000 0.499 106 I N 7.246 127.852 120.570 0.060 0.000 2.447 106 I HA 0.515 4.685 4.170 -0.000 0.000 0.287 106 I C -0.291 175.878 176.117 0.086 0.000 1.023 106 I CA -0.703 60.643 61.300 0.077 0.000 1.083 106 I CB 1.571 39.615 38.000 0.073 0.000 1.245 106 I HN 0.265 nan 8.210 nan 0.000 0.434 107 I N 2.252 122.893 120.570 0.118 0.000 2.377 107 I HA 0.887 5.057 4.170 -0.000 0.000 0.293 107 I C -0.051 176.150 176.117 0.139 0.000 0.987 107 I CA -0.471 60.907 61.300 0.129 0.000 1.185 107 I CB 1.766 39.852 38.000 0.142 0.000 1.341 107 I HN 0.650 nan 8.210 nan 0.000 0.455 108 G N 3.693 112.550 108.800 0.095 0.000 2.723 108 G HA2 0.691 4.651 3.960 -0.000 0.000 0.295 108 G HA3 0.691 4.651 3.960 -0.000 0.000 0.295 108 G C -0.733 174.215 174.900 0.080 0.000 1.464 108 G CA -0.699 44.438 45.100 0.061 0.000 1.012 108 G HN 1.067 nan 8.290 nan 0.000 0.522 109 G N -0.141 108.713 108.800 0.091 0.000 2.694 109 G HA2 0.519 4.479 3.960 -0.000 0.000 0.290 109 G HA3 0.519 4.479 3.960 -0.000 0.000 0.290 109 G C -2.008 172.990 174.900 0.163 0.000 1.386 109 G CA -0.843 44.338 45.100 0.135 0.000 0.872 109 G HN 0.502 nan 8.290 nan 0.000 0.475 110 Y N 1.349 121.708 120.300 0.098 0.000 2.385 110 Y HA 0.314 4.864 4.550 -0.000 0.000 0.341 110 Y C 0.305 176.299 175.900 0.157 0.000 0.965 110 Y CA -0.772 57.392 58.100 0.106 0.000 1.180 110 Y CB 1.138 39.651 38.460 0.087 0.000 1.139 110 Y HN 0.449 nan 8.280 nan 0.000 0.502 111 D N 5.808 126.130 120.400 -0.130 0.000 2.417 111 D HA -0.017 4.623 4.640 -0.000 0.000 0.250 111 D C 1.283 177.582 176.300 -0.002 0.000 1.166 111 D CA 0.351 54.318 54.000 -0.056 0.000 0.881 111 D CB 0.956 41.696 40.800 -0.099 0.000 1.164 111 D HN 0.861 nan 8.370 nan 0.000 0.467 112 L N 3.207 124.469 121.223 0.065 0.000 2.184 112 L HA -0.321 4.019 4.340 -0.000 0.000 0.236 112 L C 2.231 179.156 176.870 0.091 0.000 1.120 112 L CA 2.199 57.087 54.840 0.080 0.000 0.844 112 L CB -0.857 41.200 42.059 -0.004 0.000 0.932 112 L HN 0.627 nan 8.230 nan 0.000 0.450 113 L N -5.708 115.524 121.223 0.015 0.000 2.730 113 L HA 0.246 4.586 4.340 -0.000 0.000 0.236 113 L C 1.988 178.820 176.870 -0.063 0.000 1.061 113 L CA 0.297 55.140 54.840 0.005 0.000 0.898 113 L CB -0.251 41.816 42.059 0.013 0.000 1.270 113 L HN -0.029 nan 8.230 nan 0.000 0.500 114 E N 1.446 121.588 120.200 -0.097 0.000 2.409 114 E HA 0.180 4.530 4.350 -0.000 0.000 0.198 114 E C 1.157 177.620 176.600 -0.228 0.000 1.024 114 E CA 0.727 57.057 56.400 -0.117 0.000 0.861 114 E CB 0.022 29.675 29.700 -0.079 0.000 0.788 114 E HN 0.703 nan 8.360 nan 0.000 0.521 115 G N 0.843 109.370 108.800 -0.455 0.000 2.513 115 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.227 115 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.227 115 G C -0.360 173.935 174.900 -1.008 0.000 1.176 115 G CA -0.430 44.126 45.100 -0.908 0.000 0.967 115 G HN 0.428 nan 8.290 nan 0.000 0.587 116 A N 0.283 122.783 122.820 -0.533 0.000 2.354 116 A HA 0.717 5.037 4.320 -0.000 0.000 0.269 116 A C 0.220 177.702 177.584 -0.169 0.000 1.109 116 A CA 0.389 52.314 52.037 -0.187 0.000 0.800 116 A CB 0.805 19.838 19.000 0.056 0.000 1.045 116 A HN 0.698 nan 8.150 nan 0.000 0.489 117 K N 0.546 120.858 120.400 -0.146 0.000 2.477 117 K HA 0.688 5.008 4.320 -0.000 0.000 0.255 117 K C -1.986 174.430 176.600 -0.307 0.000 0.952 117 K CA -0.713 55.402 56.287 -0.285 0.000 0.826 117 K CB 2.144 34.477 32.500 -0.279 0.000 1.331 117 K HN 0.502 nan 8.250 nan 0.000 0.437 118 L N 2.278 123.182 121.223 -0.532 0.000 2.516 118 L HA 0.532 4.872 4.340 -0.000 0.000 0.267 118 L C -1.892 174.673 176.870 -0.507 0.000 0.957 118 L CA -0.380 54.244 54.840 -0.361 0.000 0.860 118 L CB 1.074 43.026 42.059 -0.180 0.000 1.265 118 L HN 0.452 nan 8.230 nan 0.000 0.403 119 F N 2.253 122.197 119.950 -0.010 0.000 2.529 119 F HA 0.635 5.162 4.527 -0.000 0.000 0.320 119 F C 0.534 176.324 175.800 -0.017 0.000 1.118 119 F CA -0.473 57.515 58.000 -0.020 0.000 0.915 119 F CB 2.373 41.359 39.000 -0.023 0.000 1.161 119 F HN 0.392 nan 8.300 nan 0.000 0.445 120 S N 2.510 118.317 115.700 0.178 0.000 2.617 120 S HA 0.848 5.318 4.470 -0.000 0.000 0.283 120 S C -1.370 173.270 174.600 0.067 0.000 1.189 120 S CA -0.344 57.911 58.200 0.092 0.000 1.036 120 S CB 0.771 64.004 63.200 0.055 0.000 1.014 120 S HN 0.447 nan 8.310 nan 0.000 0.522 121 L N 4.080 125.322 121.223 0.032 0.000 2.505 121 L HA 0.472 4.812 4.340 -0.000 0.000 0.266 121 L C -1.224 175.636 176.870 -0.016 0.000 0.954 121 L CA -0.533 54.305 54.840 -0.003 0.000 0.852 121 L CB 2.055 44.102 42.059 -0.021 0.000 1.282 121 L HN 0.779 nan 8.230 nan 0.000 0.403 122 D N 3.384 123.770 120.400 -0.023 0.000 2.228 122 D HA 0.536 5.175 4.640 -0.000 0.000 0.247 122 D C -2.335 173.945 176.300 -0.033 0.000 0.995 122 D CA -2.182 51.805 54.000 -0.021 0.000 0.903 122 D CB 1.669 42.461 40.800 -0.012 0.000 1.205 122 D HN 0.182 nan 8.370 nan 0.000 0.459 123 P HA -0.033 nan 4.420 nan 0.000 0.226 123 P C 1.260 178.551 177.300 -0.015 0.000 1.146 123 P CA 0.577 63.661 63.100 -0.026 0.000 0.773 123 P CB 0.302 32.017 31.700 0.025 0.000 0.772 124 L N -2.041 119.184 121.223 0.003 0.000 2.121 124 L HA 0.201 4.540 4.340 -0.000 0.000 0.200 124 L C 1.641 178.533 176.870 0.037 0.000 1.077 124 L CA 1.791 56.650 54.840 0.032 0.000 0.766 124 L CB -0.302 41.782 42.059 0.043 0.000 0.931 124 L HN 0.147 nan 8.230 nan 0.000 0.452 125 G N -1.936 106.871 108.800 0.011 0.000 3.987 125 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.220 125 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.220 125 G C 0.610 175.493 174.900 -0.029 0.000 0.871 125 G CA -0.181 44.915 45.100 -0.007 0.000 0.881 125 G HN 0.517 nan 8.290 nan 0.000 0.674 126 G N 1.093 109.884 108.800 -0.015 0.000 2.150 126 G HA2 0.354 4.314 3.960 -0.000 0.000 0.250 126 G HA3 0.354 4.314 3.960 -0.000 0.000 0.250 126 G C 0.059 174.942 174.900 -0.028 0.000 1.179 126 G CA 0.952 46.040 45.100 -0.021 0.000 0.934 126 G HN 0.701 nan 8.290 nan 0.000 0.453 127 M N 2.533 122.111 119.600 -0.036 0.000 2.528 127 M HA 0.605 5.085 4.480 -0.000 0.000 0.321 127 M C -0.877 175.430 176.300 0.013 0.000 1.153 127 M CA -0.931 54.349 55.300 -0.033 0.000 0.951 127 M CB 1.953 34.492 32.600 -0.101 0.000 1.705 127 M HN 0.487 nan 8.290 nan 0.000 0.451 128 N N 1.780 120.527 118.700 0.078 0.000 2.406 128 N HA 0.169 4.908 4.740 -0.000 0.000 0.283 128 N C -1.991 173.672 175.510 0.255 0.000 1.074 128 N CA -0.557 52.566 53.050 0.122 0.000 0.916 128 N CB 2.178 40.696 38.487 0.052 0.000 1.639 128 N HN 0.771 nan 8.380 nan 0.000 0.485 129 E N 1.475 121.854 120.200 0.299 0.000 2.324 129 E HA 0.027 4.377 4.350 -0.000 0.000 0.271 129 E C -0.950 175.617 176.600 -0.056 0.000 1.028 129 E CA -0.009 56.453 56.400 0.104 0.000 0.890 129 E CB 0.590 30.334 29.700 0.073 0.000 1.004 129 E HN 0.335 nan 8.360 nan 0.000 0.431 130 E N 3.568 123.679 120.200 -0.147 0.000 2.055 130 E HA 0.109 4.459 4.350 -0.000 0.000 0.274 130 E C -0.119 176.390 176.600 -0.151 0.000 0.949 130 E CA -0.127 56.185 56.400 -0.147 0.000 0.775 130 E CB 0.935 30.540 29.700 -0.158 0.000 1.097 130 E HN 0.395 nan 8.360 nan 0.000 0.404 131 K N 1.112 121.448 120.400 -0.107 0.000 2.217 131 K HA -0.048 4.271 4.320 -0.000 0.000 0.202 131 K C 1.351 177.954 176.600 0.006 0.000 1.051 131 K CA 1.567 57.820 56.287 -0.057 0.000 0.952 131 K CB 0.196 32.679 32.500 -0.028 0.000 0.736 131 K HN 0.601 nan 8.250 nan 0.000 0.453 132 T N -1.074 113.467 114.554 -0.022 0.000 3.507 132 T HA 0.228 4.578 4.350 -0.000 0.000 0.197 132 T C 0.247 174.934 174.700 -0.021 0.000 0.847 132 T CA -0.355 61.786 62.100 0.069 0.000 1.531 132 T CB -0.153 68.768 68.868 0.087 0.000 1.834 132 T HN 0.082 nan 8.240 nan 0.000 0.433 133 F N -0.482 119.209 119.950 -0.433 0.000 2.645 133 F HA 0.864 5.390 4.527 -0.000 0.000 0.310 133 F C -0.836 174.774 175.800 -0.316 0.000 1.102 133 F CA -1.200 56.549 58.000 -0.420 0.000 0.952 133 F CB 1.735 40.317 39.000 -0.697 0.000 1.326 133 F HN 0.467 nan 8.300 nan 0.000 0.456 134 T N 0.512 114.934 114.554 -0.220 0.000 2.853 134 T HA 0.835 5.185 4.350 -0.000 0.000 0.311 134 T C -1.607 173.111 174.700 0.031 0.000 1.307 134 T CA -0.105 61.871 62.100 -0.207 0.000 1.019 134 T CB 1.536 70.348 68.868 -0.093 0.000 1.264 134 T HN 1.397 nan 8.240 nan 0.000 0.497 135 A N 1.320 124.319 122.820 0.299 0.000 2.532 135 A HA 0.955 5.274 4.320 -0.000 0.000 0.290 135 A C -0.462 177.301 177.584 0.298 0.000 1.143 135 A CA -0.647 51.587 52.037 0.328 0.000 0.728 135 A CB 2.056 21.287 19.000 0.386 0.000 1.317 135 A HN 0.896 nan 8.150 nan 0.000 0.414 136 T N -1.329 113.321 114.554 0.160 0.000 2.868 136 T HA 0.762 5.112 4.350 -0.000 0.000 0.306 136 T C -0.433 174.301 174.700 0.057 0.000 1.224 136 T CA 0.630 62.773 62.100 0.073 0.000 1.012 136 T CB 1.465 70.366 68.868 0.054 0.000 1.221 136 T HN 2.719 nan 8.240 nan 0.000 0.499 137 G N 1.158 109.968 108.800 0.018 0.000 2.317 137 G HA2 0.310 4.270 3.960 -0.000 0.000 0.445 137 G HA3 0.310 4.270 3.960 -0.000 0.000 0.445 137 G C 0.746 175.646 174.900 0.001 0.000 1.486 137 G CA 0.524 45.638 45.100 0.025 0.000 0.991 137 G HN 1.708 nan 8.290 nan 0.000 0.660 138 S N -0.649 115.053 115.700 0.003 0.000 2.381 138 S HA -0.046 4.424 4.470 -0.000 0.000 0.230 138 S C 2.045 176.639 174.600 -0.010 0.000 1.052 138 S CA 2.631 60.811 58.200 -0.033 0.000 1.068 138 S CB -0.489 62.700 63.200 -0.018 0.000 0.918 138 S HN 2.282 nan 8.310 nan 0.000 0.448 139 G N 0.670 109.493 108.800 0.038 0.000 3.782 139 G HA2 0.422 4.381 3.960 -0.000 0.000 0.288 139 G HA3 0.422 4.381 3.960 -0.000 0.000 0.288 139 G C 0.987 175.915 174.900 0.048 0.000 1.300 139 G CA 0.341 45.470 45.100 0.049 0.000 1.261 139 G HN 0.695 nan 8.290 nan 0.000 0.591 140 S N 1.533 117.243 115.700 0.016 0.000 2.325 140 S HA 0.025 4.495 4.470 -0.000 0.000 0.214 140 S C 0.220 174.837 174.600 0.028 0.000 1.031 140 S CA 0.757 58.969 58.200 0.020 0.000 0.972 140 S CB -0.859 62.303 63.200 -0.063 0.000 0.908 140 S HN 0.223 nan 8.310 nan 0.000 0.453 141 P HA 0.004 nan 4.420 nan 0.000 0.229 141 P C 1.271 178.617 177.300 0.076 0.000 1.150 141 P CA 0.760 63.846 63.100 -0.023 0.000 0.765 141 P CB -0.379 31.282 31.700 -0.066 0.000 0.783 142 I N -0.064 120.551 120.570 0.075 0.000 2.188 142 I HA -0.122 4.048 4.170 -0.000 0.000 0.237 142 I C 2.636 178.827 176.117 0.123 0.000 1.073 142 I CA 1.058 62.410 61.300 0.086 0.000 1.359 142 I CB -1.417 36.624 38.000 0.068 0.000 1.083 142 I HN -0.116 nan 8.210 nan 0.000 0.412 143 A N 0.948 123.851 122.820 0.139 0.000 1.881 143 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 143 A C 2.282 179.991 177.584 0.208 0.000 1.215 143 A CA 2.117 54.249 52.037 0.159 0.000 0.648 143 A CB -1.543 17.564 19.000 0.179 0.000 0.832 143 A HN 0.467 nan 8.150 nan 0.000 0.455 144 Y N 0.252 120.597 120.300 0.076 0.000 2.283 144 Y HA -0.206 4.344 4.550 -0.000 0.000 0.285 144 Y C 2.673 178.636 175.900 0.104 0.000 1.176 144 Y CA 1.121 59.288 58.100 0.112 0.000 1.229 144 Y CB -0.818 37.692 38.460 0.083 0.000 0.975 144 Y HN 0.335 nan 8.280 nan 0.000 0.537 145 G N -1.586 107.336 108.800 0.203 0.000 2.430 145 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 145 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 145 G C 1.811 176.749 174.900 0.064 0.000 1.146 145 G CA 0.920 46.094 45.100 0.124 0.000 0.793 145 G HN 0.279 nan 8.290 nan 0.000 0.537 146 V N 1.522 121.467 119.914 0.051 0.000 2.214 146 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 146 V C 2.892 178.957 176.094 -0.048 0.000 1.047 146 V CA 1.808 64.113 62.300 0.009 0.000 0.998 146 V CB -0.751 31.083 31.823 0.017 0.000 0.633 146 V HN 0.341 nan 8.190 nan 0.000 0.446 147 L N -0.162 121.002 121.223 -0.099 0.000 1.941 147 L HA -0.283 4.057 4.340 -0.000 0.000 0.224 147 L C 2.569 179.198 176.870 -0.400 0.000 1.081 147 L CA 2.420 57.061 54.840 -0.331 0.000 0.784 147 L CB -1.104 40.666 42.059 -0.482 0.000 0.894 147 L HN 0.351 nan 8.230 nan 0.000 0.436 148 E N 0.331 120.398 120.200 -0.221 0.000 2.401 148 E HA -0.217 4.133 4.350 -0.000 0.000 0.204 148 E C 0.923 177.505 176.600 -0.030 0.000 1.036 148 E CA 1.266 57.647 56.400 -0.032 0.000 0.856 148 E CB 0.007 29.809 29.700 0.170 0.000 0.770 148 E HN 0.494 nan 8.360 nan 0.000 0.527 149 A N -1.045 121.744 122.820 -0.052 0.000 2.585 149 A HA 0.568 4.888 4.320 -0.000 0.000 0.281 149 A C 0.654 178.215 177.584 -0.038 0.000 0.945 149 A CA 0.043 52.067 52.037 -0.022 0.000 1.031 149 A CB 0.538 19.540 19.000 0.004 0.000 1.221 149 A HN 0.176 nan 8.150 nan 0.000 0.496 150 G N -1.034 107.727 108.800 -0.066 0.000 5.542 150 G HA2 0.393 4.353 3.960 -0.000 0.000 0.207 150 G HA3 0.393 4.353 3.960 -0.000 0.000 0.207 150 G C -0.918 173.947 174.900 -0.059 0.000 0.764 150 G CA 0.013 45.079 45.100 -0.058 0.000 0.692 150 G HN 0.397 nan 8.290 nan 0.000 0.330 151 Y N 0.774 120.931 120.300 -0.239 0.000 2.433 151 Y HA 0.638 5.188 4.550 -0.000 0.000 0.337 151 Y C -1.997 173.796 175.900 -0.179 0.000 1.026 151 Y CA -1.027 56.902 58.100 -0.285 0.000 1.037 151 Y CB 2.501 40.600 38.460 -0.601 0.000 1.245 151 Y HN 0.075 nan 8.280 nan 0.000 0.443 152 D N 3.549 123.504 120.400 -0.741 0.000 2.738 152 D HA 0.396 5.036 4.640 -0.000 0.000 0.237 152 D C 0.590 176.523 176.300 -0.611 0.000 1.123 152 D CA -0.539 53.181 54.000 -0.466 0.000 0.856 152 D CB 1.747 42.389 40.800 -0.262 0.000 1.552 152 D HN 0.668 nan 8.370 nan 0.000 0.480 153 R N 1.175 121.510 120.500 -0.276 0.000 2.190 153 R HA -0.202 4.138 4.340 -0.000 0.000 0.255 153 R C -0.339 175.844 176.300 -0.194 0.000 1.143 153 R CA 1.912 57.922 56.100 -0.150 0.000 0.965 153 R CB -0.466 29.806 30.300 -0.047 0.000 0.889 153 R HN 0.546 nan 8.270 nan 0.000 0.448 154 D N -0.155 120.128 120.400 -0.196 0.000 2.441 154 D HA 0.203 4.843 4.640 -0.000 0.000 0.287 154 D C -0.303 175.905 176.300 -0.152 0.000 1.198 154 D CA -0.129 53.788 54.000 -0.137 0.000 0.894 154 D CB 0.323 41.076 40.800 -0.079 0.000 1.070 154 D HN 0.096 nan 8.370 nan 0.000 0.499 155 M N -0.218 119.269 119.600 -0.188 0.000 2.181 155 M HA 0.514 4.994 4.480 -0.000 0.000 0.323 155 M C 0.266 176.512 176.300 -0.090 0.000 1.004 155 M CA -1.022 54.188 55.300 -0.150 0.000 0.941 155 M CB 1.894 34.370 32.600 -0.207 0.000 1.579 155 M HN 0.119 nan 8.290 nan 0.000 0.427 156 S N 1.885 117.548 115.700 -0.062 0.000 2.545 156 S HA -0.049 4.421 4.470 -0.000 0.000 0.268 156 S C 1.332 175.920 174.600 -0.020 0.000 1.369 156 S CA 0.106 58.284 58.200 -0.036 0.000 1.001 156 S CB 0.127 63.307 63.200 -0.032 0.000 0.838 156 S HN 1.023 nan 8.310 nan 0.000 0.520 157 V N -1.323 118.586 119.914 -0.007 0.000 2.688 157 V HA -0.097 4.023 4.120 -0.000 0.000 0.256 157 V C 2.220 178.318 176.094 0.008 0.000 1.084 157 V CA 1.924 64.230 62.300 0.009 0.000 1.103 157 V CB -1.101 30.728 31.823 0.009 0.000 0.688 157 V HN 0.792 nan 8.190 nan 0.000 0.480 158 E N 0.995 121.190 120.200 -0.009 0.000 2.045 158 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 158 E C 2.206 178.795 176.600 -0.019 0.000 0.968 158 E CA 1.285 57.675 56.400 -0.017 0.000 0.813 158 E CB -0.288 29.396 29.700 -0.026 0.000 0.780 158 E HN 0.794 nan 8.360 nan 0.000 0.455 159 E N 0.267 120.450 120.200 -0.029 0.000 2.510 159 E HA -0.088 4.262 4.350 -0.000 0.000 0.202 159 E C 1.631 178.213 176.600 -0.030 0.000 1.072 159 E CA 0.537 56.914 56.400 -0.038 0.000 0.883 159 E CB -0.044 29.622 29.700 -0.058 0.000 0.818 159 E HN 0.226 nan 8.360 nan 0.000 0.548 160 G N 1.268 110.063 108.800 -0.008 0.000 2.556 160 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.209 160 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.209 160 G C 1.561 176.485 174.900 0.040 0.000 1.159 160 G CA 0.199 45.314 45.100 0.024 0.000 0.828 160 G HN 0.222 nan 8.290 nan 0.000 0.553 161 I N -0.138 120.455 120.570 0.039 0.000 2.676 161 I HA 0.132 4.302 4.170 -0.000 0.000 0.259 161 I C 2.201 178.329 176.117 0.019 0.000 1.194 161 I CA 0.642 61.971 61.300 0.049 0.000 1.473 161 I CB -0.228 37.804 38.000 0.054 0.000 1.096 161 I HN -0.137 nan 8.210 nan 0.000 0.443 162 K N 1.280 121.681 120.400 0.001 0.000 1.967 162 K HA -0.034 4.286 4.320 -0.000 0.000 0.212 162 K C 2.194 178.794 176.600 0.001 0.000 1.044 162 K CA 1.349 57.631 56.287 -0.009 0.000 0.942 162 K CB -1.056 31.432 32.500 -0.019 0.000 0.726 162 K HN 0.286 nan 8.250 nan 0.000 0.440 163 L N 1.589 122.812 121.223 0.001 0.000 2.137 163 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 163 L C 2.274 179.155 176.870 0.019 0.000 1.085 163 L CA 1.971 56.813 54.840 0.003 0.000 0.760 163 L CB -0.602 41.459 42.059 0.003 0.000 0.893 163 L HN 0.247 nan 8.230 nan 0.000 0.434 164 A N -0.541 122.300 122.820 0.035 0.000 1.877 164 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 164 A C 2.192 179.803 177.584 0.046 0.000 1.186 164 A CA 1.992 54.059 52.037 0.050 0.000 0.620 164 A CB -0.825 18.218 19.000 0.070 0.000 0.822 164 A HN 0.502 nan 8.150 nan 0.000 0.443 165 L N -0.458 120.786 121.223 0.035 0.000 1.994 165 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 165 L C 1.886 178.772 176.870 0.026 0.000 1.071 165 L CA 1.541 56.399 54.840 0.029 0.000 0.745 165 L CB -0.992 41.075 42.059 0.013 0.000 0.892 165 L HN 0.323 nan 8.230 nan 0.000 0.431 166 N N 0.337 119.048 118.700 0.017 0.000 2.585 166 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 166 N C 1.555 177.079 175.510 0.024 0.000 1.102 166 N CA 1.080 54.139 53.050 0.016 0.000 0.920 166 N CB -0.160 38.330 38.487 0.006 0.000 0.963 166 N HN 0.358 nan 8.380 nan 0.000 0.447 167 A N 0.350 123.189 122.820 0.032 0.000 1.861 167 A HA 0.092 4.412 4.320 -0.000 0.000 0.212 167 A C 2.201 179.819 177.584 0.057 0.000 1.199 167 A CA 0.444 52.509 52.037 0.047 0.000 0.613 167 A CB -0.563 18.470 19.000 0.054 0.000 0.846 167 A HN 0.178 nan 8.150 nan 0.000 0.446 168 L N -0.091 121.165 121.223 0.055 0.000 2.079 168 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 168 L C 2.589 179.486 176.870 0.046 0.000 1.081 168 L CA 1.888 56.761 54.840 0.056 0.000 0.752 168 L CB -0.350 41.742 42.059 0.055 0.000 0.896 168 L HN 0.478 nan 8.230 nan 0.000 0.433 169 K N -0.351 120.071 120.400 0.036 0.000 2.103 169 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 169 K C 2.108 178.727 176.600 0.032 0.000 1.048 169 K CA 1.739 58.043 56.287 0.029 0.000 0.930 169 K CB 0.069 32.581 32.500 0.020 0.000 0.716 169 K HN 0.213 nan 8.250 nan 0.000 0.444 170 S N 0.436 116.158 115.700 0.037 0.000 2.325 170 S HA -0.050 4.420 4.470 -0.000 0.000 0.213 170 S C 2.047 176.676 174.600 0.047 0.000 1.031 170 S CA 0.883 59.107 58.200 0.040 0.000 0.984 170 S CB -0.506 62.719 63.200 0.042 0.000 0.939 170 S HN 0.525 nan 8.310 nan 0.000 0.438 171 A N 2.114 124.968 122.820 0.057 0.000 1.896 171 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 171 A C 2.189 179.809 177.584 0.060 0.000 1.206 171 A CA 2.284 54.359 52.037 0.063 0.000 0.647 171 A CB -1.018 18.027 19.000 0.074 0.000 0.828 171 A HN 0.506 nan 8.150 nan 0.000 0.455 172 M N -1.434 118.199 119.600 0.055 0.000 2.144 172 M HA -0.165 4.315 4.480 -0.000 0.000 0.260 172 M C 1.554 177.879 176.300 0.043 0.000 1.067 172 M CA 1.904 57.234 55.300 0.050 0.000 1.095 172 M CB -0.133 32.492 32.600 0.041 0.000 1.365 172 M HN 0.596 nan 8.290 nan 0.000 0.406 173 E N -0.001 120.222 120.200 0.038 0.000 2.939 173 E HA 0.099 4.448 4.350 -0.000 0.000 0.215 173 E C -0.220 176.402 176.600 0.036 0.000 1.025 173 E CA -0.044 56.376 56.400 0.032 0.000 1.259 173 E CB 0.494 30.209 29.700 0.025 0.000 1.228 173 E HN 0.102 nan 8.360 nan 0.000 0.443 174 R N 1.236 121.762 120.500 0.045 0.000 2.478 174 R HA 0.133 4.473 4.340 -0.000 0.000 0.357 174 R C -1.403 174.932 176.300 0.060 0.000 0.771 174 R CA -0.206 55.922 56.100 0.046 0.000 1.002 174 R CB 0.067 30.392 30.300 0.042 0.000 1.595 174 R HN 0.200 nan 8.270 nan 0.000 0.562 175 D N -0.642 119.802 120.400 0.073 0.000 2.879 175 D HA 0.128 4.768 4.640 -0.000 0.000 0.236 175 D C 1.072 177.453 176.300 0.135 0.000 1.171 175 D CA -0.181 53.884 54.000 0.108 0.000 0.868 175 D CB 1.796 42.665 40.800 0.116 0.000 1.598 175 D HN 0.007 nan 8.370 nan 0.000 0.497 176 T N 0.303 114.979 114.554 0.203 0.000 3.051 176 T HA -0.016 4.334 4.350 -0.000 0.000 0.269 176 T C 1.419 176.176 174.700 0.096 0.000 1.127 176 T CA 0.828 63.032 62.100 0.174 0.000 1.107 176 T CB -0.321 68.693 68.868 0.244 0.000 0.898 176 T HN 0.397 nan 8.240 nan 0.000 0.517 177 F N 0.535 120.495 119.950 0.017 0.000 2.740 177 F HA 0.421 4.948 4.527 -0.000 0.000 0.304 177 F C 1.441 177.255 175.800 0.022 0.000 1.098 177 F CA -0.714 57.297 58.000 0.019 0.000 1.258 177 F CB 0.665 39.676 39.000 0.018 0.000 1.061 177 F HN 0.033 nan 8.300 nan 0.000 0.598 178 S N -0.851 114.957 115.700 0.179 0.000 2.713 178 S HA 0.572 5.041 4.470 -0.000 0.000 0.283 178 S C 0.790 175.430 174.600 0.066 0.000 1.161 178 S CA 0.160 58.426 58.200 0.110 0.000 0.999 178 S CB 1.169 64.429 63.200 0.100 0.000 1.039 178 S HN 0.446 nan 8.310 nan 0.000 0.548 179 G N 1.447 110.279 108.800 0.053 0.000 2.135 179 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.183 179 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.183 179 G C -0.407 174.508 174.900 0.024 0.000 1.004 179 G CA -0.505 44.618 45.100 0.038 0.000 0.677 179 G HN 0.539 nan 8.290 nan 0.000 0.512 180 N N 1.153 119.866 118.700 0.022 0.000 2.501 180 N HA 0.580 5.320 4.740 -0.000 0.000 0.245 180 N C 0.799 176.320 175.510 0.019 0.000 0.974 180 N CA 1.399 54.457 53.050 0.014 0.000 0.941 180 N CB 0.767 39.257 38.487 0.005 0.000 1.122 180 N HN 1.587 nan 8.380 nan 0.000 0.507 181 G N 2.328 111.138 108.800 0.018 0.000 2.888 181 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.441 181 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.441 181 G C -0.692 174.225 174.900 0.027 0.000 1.461 181 G CA -0.115 44.997 45.100 0.020 0.000 0.897 181 G HN 0.736 nan 8.290 nan 0.000 0.547 182 I N -0.655 119.932 120.570 0.029 0.000 2.752 182 I HA 0.700 4.869 4.170 -0.000 0.000 0.295 182 I C -0.371 175.772 176.117 0.043 0.000 1.219 182 I CA -0.696 60.627 61.300 0.038 0.000 1.030 182 I CB 2.062 40.087 38.000 0.041 0.000 1.259 182 I HN 0.894 nan 8.210 nan 0.000 0.423 183 S N 6.888 122.615 115.700 0.045 0.000 2.542 183 S HA 0.776 5.246 4.470 -0.000 0.000 0.293 183 S C -1.443 173.200 174.600 0.073 0.000 1.089 183 S CA -0.635 57.594 58.200 0.049 0.000 0.961 183 S CB 1.647 64.847 63.200 -0.000 0.000 1.062 183 S HN 0.588 nan 8.310 nan 0.000 0.483 184 L N 2.959 124.256 121.223 0.124 0.000 2.493 184 L HA 0.833 5.173 4.340 -0.000 0.000 0.265 184 L C -1.106 175.722 176.870 -0.071 0.000 0.954 184 L CA -0.347 54.600 54.840 0.179 0.000 0.844 184 L CB 1.693 43.998 42.059 0.410 0.000 1.302 184 L HN 0.831 nan 8.230 nan 0.000 0.405 185 A N 4.030 126.698 122.820 -0.253 0.000 2.498 185 A HA 0.857 5.177 4.320 -0.000 0.000 0.298 185 A C -1.789 175.580 177.584 -0.358 0.000 1.075 185 A CA -0.478 51.209 52.037 -0.584 0.000 0.714 185 A CB 2.316 21.105 19.000 -0.352 0.000 1.299 185 A HN 0.363 nan 8.150 nan 0.000 0.407 186 V N 2.128 121.797 119.914 -0.408 0.000 2.531 186 V HA 0.435 4.555 4.120 -0.000 0.000 0.301 186 V C -0.918 175.099 176.094 -0.130 0.000 1.034 186 V CA -0.342 61.869 62.300 -0.148 0.000 0.865 186 V CB 1.399 33.213 31.823 -0.016 0.000 0.995 186 V HN 0.759 nan 8.190 nan 0.000 0.424 187 I N 2.803 123.332 120.570 -0.068 0.000 2.331 187 I HA 0.799 4.968 4.170 -0.000 0.000 0.292 187 I C 0.140 176.221 176.117 -0.059 0.000 0.998 187 I CA 0.102 61.366 61.300 -0.060 0.000 1.267 187 I CB 1.435 39.436 38.000 0.000 0.000 1.386 187 I HN 0.580 nan 8.210 nan 0.000 0.476 188 T N 4.058 118.517 114.554 -0.158 0.000 2.894 188 T HA 0.317 4.666 4.350 -0.000 0.000 0.309 188 T C 0.899 175.296 174.700 -0.505 0.000 1.208 188 T CA -0.735 61.192 62.100 -0.288 0.000 1.016 188 T CB 1.129 69.864 68.868 -0.221 0.000 1.192 188 T HN 0.791 nan 8.240 nan 0.000 0.491 189 K N 2.375 122.178 120.400 -0.996 0.000 2.091 189 K HA -0.291 4.029 4.320 -0.000 0.000 0.225 189 K C 1.017 177.288 176.600 -0.550 0.000 1.028 189 K CA 2.869 58.612 56.287 -0.907 0.000 0.965 189 K CB -1.400 30.646 32.500 -0.756 0.000 0.786 189 K HN 0.800 nan 8.250 nan 0.000 0.459 190 D N 0.528 120.678 120.400 -0.417 0.000 2.347 190 D HA 0.150 4.789 4.640 -0.000 0.000 0.215 190 D C 1.155 177.211 176.300 -0.407 0.000 0.976 190 D CA 0.894 54.686 54.000 -0.347 0.000 0.884 190 D CB 0.334 41.018 40.800 -0.192 0.000 0.915 190 D HN 0.565 nan 8.370 nan 0.000 0.526 191 G N -1.599 106.954 108.800 -0.411 0.000 2.393 191 G HA2 0.430 4.390 3.960 -0.000 0.000 0.264 191 G HA3 0.430 4.390 3.960 -0.000 0.000 0.264 191 G C -1.983 172.780 174.900 -0.229 0.000 1.221 191 G CA -0.291 44.612 45.100 -0.328 0.000 0.912 191 G HN 0.191 nan 8.290 nan 0.000 0.483 192 V N 0.700 120.516 119.914 -0.164 0.000 2.509 192 V HA 0.481 4.601 4.120 -0.000 0.000 0.289 192 V C -0.973 175.022 176.094 -0.165 0.000 1.026 192 V CA -0.911 61.303 62.300 -0.144 0.000 0.872 192 V CB 1.350 33.115 31.823 -0.096 0.000 1.017 192 V HN 0.600 nan 8.190 nan 0.000 0.436 193 K N 4.595 124.854 120.400 -0.235 0.000 2.248 193 K HA 0.623 4.943 4.320 -0.000 0.000 0.281 193 K C -0.439 175.861 176.600 -0.500 0.000 1.054 193 K CA -0.146 55.960 56.287 -0.303 0.000 0.903 193 K CB 1.175 33.517 32.500 -0.263 0.000 1.077 193 K HN 0.639 nan 8.250 nan 0.000 0.474 194 I N 4.913 125.296 120.570 -0.313 0.000 2.282 194 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 194 I C -0.302 175.725 176.117 -0.151 0.000 1.090 194 I CA -0.544 60.593 61.300 -0.272 0.000 1.231 194 I CB -0.170 37.749 38.000 -0.135 0.000 1.434 194 I HN 0.414 nan 8.210 nan 0.000 0.487 195 F N 4.710 124.644 119.950 -0.027 0.000 2.590 195 F HA 0.001 4.528 4.527 -0.000 0.000 0.389 195 F C 1.245 177.031 175.800 -0.024 0.000 1.049 195 F CA -0.329 57.657 58.000 -0.023 0.000 1.199 195 F CB 0.364 39.352 39.000 -0.019 0.000 1.058 195 F HN 0.447 nan 8.300 nan 0.000 0.556 196 E N 5.155 125.460 120.200 0.177 0.000 2.070 196 E HA -0.033 4.317 4.350 -0.000 0.000 0.282 196 E C 0.667 177.308 176.600 0.069 0.000 1.104 196 E CA -0.027 56.424 56.400 0.086 0.000 0.876 196 E CB 0.316 30.048 29.700 0.053 0.000 1.055 196 E HN 0.654 nan 8.360 nan 0.000 0.401 197 D N 4.107 124.541 120.400 0.058 0.000 2.897 197 D HA -0.378 4.262 4.640 -0.000 0.000 0.560 197 D C 1.487 177.799 176.300 0.020 0.000 0.994 197 D CA 2.810 56.834 54.000 0.039 0.000 1.576 197 D CB -0.298 40.516 40.800 0.023 0.000 0.580 197 D HN 0.718 nan 8.370 nan 0.000 0.491 198 E N 1.554 121.760 120.200 0.011 0.000 2.170 198 E HA -0.341 4.009 4.350 -0.000 0.000 0.229 198 E C 1.887 178.475 176.600 -0.020 0.000 1.074 198 E CA 2.338 58.736 56.400 -0.003 0.000 0.930 198 E CB -0.805 28.894 29.700 -0.002 0.000 0.806 198 E HN 0.628 nan 8.360 nan 0.000 0.478 199 E N 1.330 121.517 120.200 -0.023 0.000 2.118 199 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 199 E C 2.307 178.835 176.600 -0.119 0.000 0.992 199 E CA 1.688 58.049 56.400 -0.065 0.000 0.804 199 E CB -0.598 29.064 29.700 -0.063 0.000 0.741 199 E HN 0.462 nan 8.360 nan 0.000 0.458 200 I N 2.114 122.624 120.570 -0.099 0.000 2.113 200 I HA -0.382 3.788 4.170 -0.000 0.000 0.242 200 I C 2.861 178.915 176.117 -0.106 0.000 1.064 200 I CA 2.182 63.400 61.300 -0.136 0.000 1.320 200 I CB -0.917 37.069 38.000 -0.022 0.000 1.028 200 I HN 0.291 nan 8.210 nan 0.000 0.406 201 E N 3.106 123.271 120.200 -0.058 0.000 2.219 201 E HA -0.319 4.031 4.350 -0.000 0.000 0.198 201 E C 1.995 178.562 176.600 -0.054 0.000 0.998 201 E CA 1.880 58.255 56.400 -0.043 0.000 0.818 201 E CB -0.425 29.259 29.700 -0.026 0.000 0.741 201 E HN 0.669 nan 8.360 nan 0.000 0.477 202 K N 1.111 121.469 120.400 -0.071 0.000 2.173 202 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 202 K C 2.033 178.591 176.600 -0.069 0.000 1.046 202 K CA 2.252 58.497 56.287 -0.070 0.000 0.929 202 K CB -0.407 32.040 32.500 -0.088 0.000 0.720 202 K HN 0.303 nan 8.250 nan 0.000 0.453 203 I N 0.260 120.780 120.570 -0.083 0.000 2.162 203 I HA -0.173 3.997 4.170 -0.000 0.000 0.238 203 I C 2.305 178.393 176.117 -0.049 0.000 1.076 203 I CA 0.742 61.997 61.300 -0.075 0.000 1.353 203 I CB -0.401 37.543 38.000 -0.093 0.000 1.063 203 I HN 0.151 nan 8.210 nan 0.000 0.408 204 L N 1.183 122.382 121.223 -0.039 0.000 2.450 204 L HA -0.178 4.162 4.340 -0.000 0.000 0.224 204 L C 1.552 178.408 176.870 -0.024 0.000 1.149 204 L CA 1.690 56.515 54.840 -0.026 0.000 0.816 204 L CB -0.777 41.272 42.059 -0.017 0.000 0.932 204 L HN 0.153 nan 8.230 nan 0.000 0.449 205 D N -1.255 119.128 120.400 -0.028 0.000 2.091 205 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 205 D C 2.324 178.609 176.300 -0.025 0.000 0.980 205 D CA 1.627 55.612 54.000 -0.025 0.000 0.831 205 D CB -0.291 40.493 40.800 -0.027 0.000 0.987 205 D HN 0.436 nan 8.370 nan 0.000 0.460 206 S N -0.572 115.109 115.700 -0.031 0.000 2.547 206 S HA -0.032 4.438 4.470 -0.000 0.000 0.235 206 S C 1.188 175.771 174.600 -0.027 0.000 0.980 206 S CA 0.348 58.529 58.200 -0.030 0.000 0.941 206 S CB -0.269 62.909 63.200 -0.037 0.000 0.763 206 S HN 0.113 nan 8.310 nan 0.000 0.532 207 M N 0.600 120.184 119.600 -0.026 0.000 2.237 207 M HA 0.387 4.867 4.480 -0.000 0.000 0.209 207 M C 0.893 177.183 176.300 -0.017 0.000 1.058 207 M CA -0.662 54.626 55.300 -0.021 0.000 1.376 207 M CB 0.189 32.777 32.600 -0.021 0.000 1.151 207 M HN -0.062 nan 8.290 nan 0.000 0.711 208 K N 0.000 120.392 120.400 -0.014 0.000 2.780 208 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 208 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 208 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543