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 3o94_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTKALISIDY TEDFVADSGK LTAGAPAQAI SDAISKVTRL AFERGDYIFF DATA SEQUENCE TIDAHEENDC FHPESKLFPP HNLIGTSGRN LYGDLGIFYQ EHGSDSRVFW DATA SEQUENCE MDKRHYSAFS GTDLDIRLRE RRVSTVILTG VLTDISVLHT AIDAYNLGYD DATA SEQUENCE IEIVKPAVAS IWPENHQFAL GHFKNTLGAK LVDENLNELF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 T N 1.639 116.216 114.554 0.038 0.000 2.851 2 T HA 0.653 5.003 4.350 0.001 0.000 0.298 2 T C 0.128 174.891 174.700 0.105 0.000 0.977 2 T CA 0.358 62.475 62.100 0.029 0.000 1.126 2 T CB 0.002 68.860 68.868 -0.016 0.000 0.916 2 T HN 0.876 nan 8.240 nan 0.000 0.529 3 K N 2.217 122.669 120.400 0.088 0.000 2.312 3 K HA 0.818 5.139 4.320 0.001 0.000 0.236 3 K C -0.872 175.859 176.600 0.219 0.000 1.079 3 K CA -1.256 55.114 56.287 0.137 0.000 0.900 3 K CB 1.763 34.308 32.500 0.075 0.000 1.297 3 K HN 0.664 nan 8.250 nan 0.000 0.498 4 A N 1.244 124.186 122.820 0.203 0.000 2.356 4 A HA 0.514 4.835 4.320 0.001 0.000 0.310 4 A C -1.436 176.228 177.584 0.134 0.000 1.075 4 A CA -0.641 51.560 52.037 0.274 0.000 0.746 4 A CB 0.645 19.838 19.000 0.321 0.000 1.221 4 A HN 0.636 nan 8.150 nan 0.000 0.443 5 L N 3.957 125.258 121.223 0.129 0.000 2.289 5 L HA 0.578 4.919 4.340 0.001 0.000 0.285 5 L C -1.040 175.831 176.870 0.002 0.000 1.049 5 L CA -0.705 54.144 54.840 0.015 0.000 0.804 5 L CB 0.695 42.730 42.059 -0.041 0.000 1.195 5 L HN 0.542 nan 8.230 nan 0.000 0.428 6 I N 3.892 124.415 120.570 -0.078 0.000 2.354 6 I HA 0.248 4.418 4.170 0.001 0.000 0.292 6 I C 0.107 176.122 176.117 -0.171 0.000 0.989 6 I CA -0.212 61.015 61.300 -0.122 0.000 1.188 6 I CB 1.226 39.115 38.000 -0.185 0.000 1.342 6 I HN 0.515 nan 8.210 nan 0.000 0.457 7 S N 7.599 123.159 115.700 -0.234 0.000 2.474 7 S HA 0.595 5.066 4.470 0.001 0.000 0.320 7 S C -0.380 174.167 174.600 -0.087 0.000 1.067 7 S CA -0.510 57.567 58.200 -0.205 0.000 1.127 7 S CB -0.111 62.835 63.200 -0.424 0.000 0.971 7 S HN 0.404 nan 8.310 nan 0.000 0.472 8 I N 4.338 124.873 120.570 -0.059 0.000 2.307 8 I HA 0.289 4.460 4.170 0.001 0.000 0.289 8 I C -0.055 176.036 176.117 -0.043 0.000 1.021 8 I CA -0.413 60.847 61.300 -0.068 0.000 1.224 8 I CB 0.959 38.910 38.000 -0.082 0.000 1.376 8 I HN 0.556 nan 8.210 nan 0.000 0.470 9 D N 3.715 124.081 120.400 -0.056 0.000 2.882 9 D HA -0.292 4.349 4.640 0.001 0.000 0.229 9 D C -0.106 176.228 176.300 0.055 0.000 1.167 9 D CA 1.077 55.026 54.000 -0.084 0.000 0.759 9 D CB -1.191 39.322 40.800 -0.477 0.000 1.088 9 D HN 0.514 nan 8.370 nan 0.000 0.425 10 Y N 1.234 121.562 120.300 0.047 0.000 2.724 10 Y HA 0.243 4.794 4.550 0.001 0.000 0.354 10 Y C 0.901 176.927 175.900 0.209 0.000 1.270 10 Y CA 0.260 58.429 58.100 0.115 0.000 1.902 10 Y CB -0.246 38.286 38.460 0.121 0.000 1.981 10 Y HN 0.019 nan 8.280 nan 0.000 0.428 11 T N -2.563 112.055 114.554 0.107 0.000 2.940 11 T HA 0.220 4.571 4.350 0.001 0.000 0.288 11 T C 1.102 175.841 174.700 0.065 0.000 1.045 11 T CA -0.613 61.577 62.100 0.151 0.000 1.018 11 T CB 1.655 70.665 68.868 0.236 0.000 1.151 11 T HN 0.489 nan 8.240 nan 0.000 0.529 12 E N 0.309 120.570 120.200 0.100 0.000 2.086 12 E HA -0.297 4.054 4.350 0.001 0.000 0.200 12 E C 1.089 177.669 176.600 -0.034 0.000 1.012 12 E CA 2.034 58.484 56.400 0.083 0.000 0.812 12 E CB -0.249 29.501 29.700 0.084 0.000 0.743 12 E HN 0.665 nan 8.360 nan 0.000 0.453 13 D N -0.951 119.394 120.400 -0.091 0.000 2.263 13 D HA -0.122 4.519 4.640 0.001 0.000 0.208 13 D C 1.216 177.274 176.300 -0.402 0.000 0.971 13 D CA 0.802 54.649 54.000 -0.253 0.000 0.867 13 D CB -0.091 40.513 40.800 -0.328 0.000 0.929 13 D HN 0.276 nan 8.370 nan 0.000 0.492 14 F N -0.948 118.935 119.950 -0.112 0.000 2.746 14 F HA 0.085 4.613 4.527 0.001 0.000 0.297 14 F C 1.950 177.589 175.800 -0.269 0.000 1.113 14 F CA 0.047 57.945 58.000 -0.171 0.000 1.367 14 F CB 0.502 39.414 39.000 -0.146 0.000 1.111 14 F HN -0.179 nan 8.300 nan 0.000 0.590 15 V N -1.518 118.259 119.914 -0.227 0.000 3.058 15 V HA 0.397 4.518 4.120 0.001 0.000 0.233 15 V C 1.214 177.015 176.094 -0.488 0.000 1.255 15 V CA 0.172 62.160 62.300 -0.520 0.000 1.267 15 V CB -0.746 30.415 31.823 -1.104 0.000 1.049 15 V HN 0.017 nan 8.190 nan 0.000 0.486 16 A N 0.842 123.482 122.820 -0.299 0.000 2.448 16 A HA 0.118 4.439 4.320 0.001 0.000 0.239 16 A C 1.202 178.751 177.584 -0.058 0.000 1.080 16 A CA 0.314 52.320 52.037 -0.051 0.000 0.779 16 A CB -0.141 18.934 19.000 0.124 0.000 1.026 16 A HN 0.410 nan 8.150 nan 0.000 0.499 17 D N 0.675 121.071 120.400 -0.007 0.000 2.133 17 D HA -0.138 4.503 4.640 0.001 0.000 0.195 17 D C 2.006 178.289 176.300 -0.027 0.000 0.997 17 D CA 2.265 56.253 54.000 -0.021 0.000 0.840 17 D CB -0.162 40.639 40.800 0.002 0.000 0.947 17 D HN 0.637 nan 8.370 nan 0.000 0.452 18 S N -0.416 115.276 115.700 -0.013 0.000 2.597 18 S HA 0.268 4.739 4.470 0.001 0.000 0.224 18 S C 1.131 175.711 174.600 -0.033 0.000 0.955 18 S CA -0.272 57.917 58.200 -0.018 0.000 0.933 18 S CB 0.113 63.310 63.200 -0.006 0.000 0.788 18 S HN 0.158 nan 8.310 nan 0.000 0.488 19 G N 1.512 110.281 108.800 -0.052 0.000 2.353 19 G HA2 0.166 4.127 3.960 0.001 0.000 0.239 19 G HA3 0.166 4.127 3.960 0.001 0.000 0.239 19 G C 0.490 175.329 174.900 -0.101 0.000 1.295 19 G CA -0.532 44.516 45.100 -0.087 0.000 0.884 19 G HN 0.412 nan 8.290 nan 0.000 0.537 20 K N 0.609 120.941 120.400 -0.113 0.000 2.209 20 K HA -0.050 4.271 4.320 0.001 0.000 0.204 20 K C 0.955 177.487 176.600 -0.113 0.000 1.048 20 K CA 0.635 56.870 56.287 -0.086 0.000 0.940 20 K CB 0.023 32.491 32.500 -0.053 0.000 0.729 20 K HN 0.282 nan 8.250 nan 0.000 0.451 21 L N 0.947 122.034 121.223 -0.227 0.000 3.025 21 L HA 0.161 4.502 4.340 0.001 0.000 0.307 21 L C -0.544 176.220 176.870 -0.177 0.000 1.303 21 L CA -0.008 54.688 54.840 -0.239 0.000 0.817 21 L CB 0.805 42.584 42.059 -0.466 0.000 1.227 21 L HN -0.201 nan 8.230 nan 0.000 0.571 22 T N -0.318 114.155 114.554 -0.134 0.000 2.901 22 T HA 0.385 4.736 4.350 0.001 0.000 0.301 22 T C 1.359 176.005 174.700 -0.091 0.000 1.012 22 T CA 0.521 62.557 62.100 -0.107 0.000 1.135 22 T CB 1.207 70.004 68.868 -0.118 0.000 0.936 22 T HN 0.495 nan 8.240 nan 0.000 0.539 23 A N 3.913 126.686 122.820 -0.079 0.000 2.218 23 A HA 0.527 4.848 4.320 0.001 0.000 0.209 23 A C 1.588 179.084 177.584 -0.147 0.000 1.168 23 A CA 0.823 52.791 52.037 -0.114 0.000 0.804 23 A CB -1.207 17.745 19.000 -0.080 0.000 0.834 23 A HN 1.701 nan 8.150 nan 0.000 0.482 24 G N -0.789 107.926 108.800 -0.142 0.000 2.550 24 G HA2 -0.057 3.903 3.960 0.001 0.000 0.277 24 G HA3 -0.057 3.903 3.960 0.001 0.000 0.277 24 G C 1.370 176.197 174.900 -0.122 0.000 1.190 24 G CA 1.116 46.136 45.100 -0.132 0.000 0.971 24 G HN 1.429 nan 8.290 nan 0.000 0.559 25 A N 0.847 123.608 122.820 -0.098 0.000 1.892 25 A HA 0.018 4.339 4.320 0.001 0.000 0.218 25 A C 0.987 178.530 177.584 -0.068 0.000 1.188 25 A CA 3.700 55.695 52.037 -0.070 0.000 0.631 25 A CB -1.617 17.349 19.000 -0.057 0.000 0.822 25 A HN 0.710 nan 8.150 nan 0.000 0.447 26 P HA -0.111 nan 4.420 nan 0.000 0.218 26 P C 1.537 178.798 177.300 -0.064 0.000 1.149 26 P CA 1.884 64.930 63.100 -0.091 0.000 0.817 26 P CB -0.178 31.442 31.700 -0.132 0.000 0.785 27 A N 0.198 122.978 122.820 -0.067 0.000 1.897 27 A HA -0.183 4.138 4.320 0.001 0.000 0.215 27 A C 2.355 179.945 177.584 0.010 0.000 1.181 27 A CA 1.345 53.372 52.037 -0.017 0.000 0.620 27 A CB -1.289 17.653 19.000 -0.097 0.000 0.821 27 A HN 0.166 nan 8.150 nan 0.000 0.443 28 Q N -0.542 119.206 119.800 -0.087 0.000 2.167 28 Q HA -0.038 4.303 4.340 0.001 0.000 0.202 28 Q C 2.247 178.304 176.000 0.094 0.000 0.970 28 Q CA 1.194 56.973 55.803 -0.040 0.000 0.855 28 Q CB -0.368 28.342 28.738 -0.047 0.000 0.911 28 Q HN 0.680 nan 8.270 nan 0.000 0.438 29 A N 1.263 124.112 122.820 0.048 0.000 2.067 29 A HA -0.122 4.199 4.320 0.001 0.000 0.219 29 A C 1.966 179.586 177.584 0.059 0.000 1.158 29 A CA 1.042 53.107 52.037 0.047 0.000 0.661 29 A CB -0.684 18.322 19.000 0.009 0.000 0.801 29 A HN 0.568 nan 8.150 nan 0.000 0.452 30 I N -4.067 116.547 120.570 0.074 0.000 3.793 30 I HA 0.157 4.328 4.170 0.001 0.000 0.315 30 I C 1.806 177.934 176.117 0.019 0.000 1.275 30 I CA 0.822 62.140 61.300 0.030 0.000 1.214 30 I CB -0.002 37.992 38.000 -0.009 0.000 1.018 30 I HN 0.090 nan 8.210 nan 0.000 0.439 31 S N 1.970 117.769 115.700 0.165 0.000 2.365 31 S HA -0.225 4.246 4.470 0.001 0.000 0.225 31 S C 1.632 176.297 174.600 0.107 0.000 1.039 31 S CA 2.364 60.711 58.200 0.245 0.000 1.033 31 S CB -0.333 63.142 63.200 0.457 0.000 0.887 31 S HN 0.598 nan 8.310 nan 0.000 0.447 32 D N 1.111 121.562 120.400 0.085 0.000 2.097 32 D HA 0.020 4.661 4.640 0.001 0.000 0.197 32 D C 2.234 178.541 176.300 0.012 0.000 0.984 32 D CA 1.347 55.378 54.000 0.052 0.000 0.826 32 D CB -0.702 40.128 40.800 0.050 0.000 0.973 32 D HN 0.476 nan 8.370 nan 0.000 0.460 33 A N 0.800 123.616 122.820 -0.008 0.000 1.898 33 A HA -0.099 4.222 4.320 0.001 0.000 0.216 33 A C 2.313 179.852 177.584 -0.074 0.000 1.181 33 A CA 0.766 52.785 52.037 -0.031 0.000 0.620 33 A CB -0.718 18.267 19.000 -0.025 0.000 0.819 33 A HN 0.261 nan 8.150 nan 0.000 0.442 34 I N 0.464 120.955 120.570 -0.133 0.000 2.315 34 I HA -0.234 3.937 4.170 0.001 0.000 0.248 34 I C 2.698 178.724 176.117 -0.151 0.000 1.117 34 I CA 1.777 62.953 61.300 -0.208 0.000 1.404 34 I CB -0.027 37.700 38.000 -0.455 0.000 1.071 34 I HN 0.487 nan 8.210 nan 0.000 0.419 35 S N 0.314 115.964 115.700 -0.084 0.000 2.368 35 S HA -0.246 4.225 4.470 0.001 0.000 0.224 35 S C 2.084 176.648 174.600 -0.061 0.000 1.029 35 S CA 1.157 59.337 58.200 -0.034 0.000 0.988 35 S CB -0.508 62.724 63.200 0.053 0.000 0.838 35 S HN 0.431 nan 8.310 nan 0.000 0.462 36 K N 0.881 121.259 120.400 -0.037 0.000 2.026 36 K HA -0.044 4.277 4.320 0.001 0.000 0.208 36 K C 2.148 178.714 176.600 -0.056 0.000 1.048 36 K CA 1.531 57.802 56.287 -0.027 0.000 0.929 36 K CB -0.519 31.976 32.500 -0.009 0.000 0.713 36 K HN 0.267 nan 8.250 nan 0.000 0.439 37 V N 1.002 120.870 119.914 -0.076 0.000 2.427 37 V HA -0.191 3.929 4.120 0.001 0.000 0.248 37 V C 1.756 177.774 176.094 -0.127 0.000 1.051 37 V CA 2.345 64.595 62.300 -0.084 0.000 1.048 37 V CB -0.307 31.468 31.823 -0.079 0.000 0.666 37 V HN 0.513 nan 8.190 nan 0.000 0.456 38 T N -0.029 114.405 114.554 -0.200 0.000 2.737 38 T HA -0.162 4.189 4.350 0.001 0.000 0.265 38 T C 1.970 176.418 174.700 -0.419 0.000 1.038 38 T CA 1.662 63.558 62.100 -0.341 0.000 1.144 38 T CB -0.243 68.347 68.868 -0.462 0.000 0.866 38 T HN 0.475 nan 8.240 nan 0.000 0.434 39 R N 0.322 120.609 120.500 -0.354 0.000 2.081 39 R HA -0.018 4.323 4.340 0.001 0.000 0.235 39 R C 2.417 178.732 176.300 0.024 0.000 1.131 39 R CA 1.047 57.071 56.100 -0.127 0.000 0.960 39 R CB -0.645 29.671 30.300 0.027 0.000 0.856 39 R HN 0.226 nan 8.270 nan 0.000 0.436 40 L N 0.791 122.004 121.223 -0.018 0.000 2.012 40 L HA -0.145 4.196 4.340 0.001 0.000 0.210 40 L C 2.303 179.168 176.870 -0.009 0.000 1.073 40 L CA 2.036 56.874 54.840 -0.003 0.000 0.748 40 L CB -0.599 41.450 42.059 -0.016 0.000 0.891 40 L HN 0.149 nan 8.230 nan 0.000 0.431 41 A N -1.065 121.740 122.820 -0.025 0.000 1.902 41 A HA -0.270 4.050 4.320 0.001 0.000 0.217 41 A C 2.276 179.867 177.584 0.013 0.000 1.181 41 A CA 1.887 53.913 52.037 -0.018 0.000 0.623 41 A CB -1.196 17.786 19.000 -0.030 0.000 0.818 41 A HN 0.552 nan 8.150 nan 0.000 0.443 42 F N 1.216 121.117 119.950 -0.083 0.000 2.134 42 F HA -0.066 4.462 4.527 0.002 0.000 0.299 42 F C 2.640 178.407 175.800 -0.055 0.000 1.097 42 F CA 2.318 60.302 58.000 -0.027 0.000 1.264 42 F CB -0.654 38.425 39.000 0.132 0.000 1.001 42 F HN 0.351 nan 8.300 nan 0.000 0.479 43 E N 1.690 121.865 120.200 -0.041 0.000 2.153 43 E HA -0.226 4.125 4.350 0.001 0.000 0.194 43 E C 2.052 178.544 176.600 -0.181 0.000 0.988 43 E CA 1.541 57.867 56.400 -0.124 0.000 0.811 43 E CB -1.133 28.577 29.700 0.016 0.000 0.746 43 E HN 0.708 nan 8.360 nan 0.000 0.466 44 R N -1.592 118.821 120.500 -0.144 0.000 2.297 44 R HA 0.319 4.660 4.340 0.001 0.000 0.197 44 R C 1.658 177.851 176.300 -0.179 0.000 0.943 44 R CA 0.774 56.797 56.100 -0.129 0.000 1.038 44 R CB 0.210 30.464 30.300 -0.077 0.000 0.957 44 R HN 0.620 nan 8.270 nan 0.000 0.484 45 G N 0.798 109.433 108.800 -0.276 0.000 2.168 45 G HA2 -0.175 3.786 3.960 0.001 0.000 0.197 45 G HA3 -0.175 3.786 3.960 0.001 0.000 0.197 45 G C -0.752 173.925 174.900 -0.373 0.000 0.997 45 G CA -0.100 44.799 45.100 -0.335 0.000 0.658 45 G HN 0.369 nan 8.290 nan 0.000 0.513 46 D N -0.001 120.243 120.400 -0.260 0.000 2.357 46 D HA 0.465 5.106 4.640 0.001 0.000 0.242 46 D C 0.565 176.749 176.300 -0.193 0.000 1.153 46 D CA 0.154 54.030 54.000 -0.207 0.000 0.918 46 D CB 0.361 41.137 40.800 -0.040 0.000 1.181 46 D HN 0.282 nan 8.370 nan 0.000 0.435 47 Y N 0.256 120.640 120.300 0.139 0.000 2.304 47 Y HA 0.257 4.807 4.550 0.001 0.000 0.327 47 Y C 0.504 176.484 175.900 0.133 0.000 1.209 47 Y CA -0.515 57.685 58.100 0.166 0.000 1.299 47 Y CB 0.764 39.368 38.460 0.239 0.000 1.249 47 Y HN 0.018 nan 8.280 nan 0.000 0.519 48 I N 3.976 124.671 120.570 0.208 0.000 2.418 48 I HA 0.243 4.414 4.170 0.001 0.000 0.287 48 I C -1.144 174.929 176.117 -0.074 0.000 1.008 48 I CA -1.185 60.163 61.300 0.081 0.000 1.104 48 I CB 0.770 38.858 38.000 0.146 0.000 1.264 48 I HN 0.464 nan 8.210 nan 0.000 0.438 49 F N 5.771 125.705 119.950 -0.026 0.000 2.403 49 F HA 0.441 4.969 4.527 0.001 0.000 0.355 49 F C -0.078 175.584 175.800 -0.229 0.000 1.119 49 F CA -0.542 57.447 58.000 -0.018 0.000 1.007 49 F CB 1.084 40.002 39.000 -0.137 0.000 1.194 49 F HN 0.186 nan 8.300 nan 0.000 0.443 50 F N 1.837 121.873 119.950 0.142 0.000 2.413 50 F HA 0.307 4.835 4.527 0.001 0.000 0.359 50 F C 0.756 176.361 175.800 -0.325 0.000 1.122 50 F CA -0.629 57.297 58.000 -0.123 0.000 1.160 50 F CB 0.819 39.691 39.000 -0.213 0.000 1.146 50 F HN 0.331 nan 8.300 nan 0.000 0.514 51 T N 3.287 117.743 114.554 -0.164 0.000 2.821 51 T HA 0.660 5.011 4.350 0.001 0.000 0.307 51 T C -0.619 173.935 174.700 -0.244 0.000 1.034 51 T CA -0.721 61.248 62.100 -0.219 0.000 0.953 51 T CB 0.322 69.076 68.868 -0.189 0.000 0.968 51 T HN 0.235 nan 8.240 nan 0.000 0.462 52 I N 2.277 122.644 120.570 -0.339 0.000 2.466 52 I HA 0.351 4.522 4.170 0.001 0.000 0.289 52 I C -0.135 175.909 176.117 -0.122 0.000 1.026 52 I CA -0.894 60.247 61.300 -0.265 0.000 1.078 52 I CB 1.589 39.273 38.000 -0.527 0.000 1.249 52 I HN 0.604 nan 8.210 nan 0.000 0.429 53 D N 5.106 125.490 120.400 -0.027 0.000 2.586 53 D HA 0.188 4.829 4.640 0.001 0.000 0.234 53 D C 0.232 176.436 176.300 -0.160 0.000 1.132 53 D CA 0.755 54.690 54.000 -0.108 0.000 0.860 53 D CB 0.769 41.641 40.800 0.120 0.000 1.159 53 D HN 0.661 nan 8.370 nan 0.000 0.490 54 A N 4.755 127.392 122.820 -0.305 0.000 2.763 54 A HA 0.297 4.618 4.320 0.001 0.000 0.325 54 A C -0.676 176.792 177.584 -0.193 0.000 1.209 54 A CA -0.720 51.232 52.037 -0.142 0.000 0.764 54 A CB 0.444 19.440 19.000 -0.006 0.000 1.120 54 A HN 0.501 nan 8.150 nan 0.000 0.463 55 H N 0.640 119.709 119.070 -0.001 0.000 2.525 55 H HA 0.550 5.107 4.556 0.001 0.000 0.340 55 H C -0.531 174.787 175.328 -0.017 0.000 1.168 55 H CA -0.292 55.733 56.048 -0.039 0.000 1.247 55 H CB 1.522 31.160 29.762 -0.207 0.000 1.568 55 H HN 0.675 nan 8.280 nan 0.000 0.536 56 E N 0.652 120.946 120.200 0.157 0.000 2.234 56 E HA 0.095 4.446 4.350 0.001 0.000 0.266 56 E C 0.498 177.132 176.600 0.055 0.000 0.877 56 E CA -0.422 56.031 56.400 0.089 0.000 0.758 56 E CB 2.492 32.247 29.700 0.092 0.000 1.170 56 E HN 0.657 nan 8.360 nan 0.000 0.415 57 E N 2.558 122.776 120.200 0.030 0.000 2.110 57 E HA -0.242 4.109 4.350 0.001 0.000 0.193 57 E C 1.310 177.920 176.600 0.016 0.000 0.988 57 E CA 1.569 57.975 56.400 0.010 0.000 0.804 57 E CB 0.027 29.732 29.700 0.008 0.000 0.745 57 E HN 0.633 nan 8.360 nan 0.000 0.458 58 N N 1.089 119.808 118.700 0.032 0.000 2.322 58 N HA -0.031 4.710 4.740 0.001 0.000 0.216 58 N C -0.108 175.434 175.510 0.053 0.000 1.144 58 N CA 0.357 53.427 53.050 0.033 0.000 0.830 58 N CB 0.085 38.592 38.487 0.033 0.000 1.034 58 N HN 0.004 nan 8.380 nan 0.000 0.484 59 D N 0.441 120.885 120.400 0.073 0.000 2.468 59 D HA 0.117 4.758 4.640 0.001 0.000 0.218 59 D C 1.542 177.904 176.300 0.103 0.000 1.155 59 D CA -0.785 53.291 54.000 0.126 0.000 0.924 59 D CB -0.010 40.898 40.800 0.180 0.000 1.029 59 D HN 0.520 nan 8.370 nan 0.000 0.515 60 C N 1.789 121.108 119.300 0.032 0.000 2.500 60 C HA 0.174 4.635 4.460 0.001 0.000 0.273 60 C C 2.055 176.973 174.990 -0.119 0.000 1.428 60 C CA -0.457 58.511 59.018 -0.083 0.000 1.766 60 C CB -1.658 25.962 27.740 -0.201 0.000 1.817 60 C HN 0.448 nan 8.230 nan 0.000 0.543 61 F N 0.087 120.088 119.950 0.085 0.000 2.743 61 F HA 0.213 4.741 4.527 0.002 0.000 0.297 61 F C 1.441 177.317 175.800 0.126 0.000 1.131 61 F CA 0.300 58.350 58.000 0.082 0.000 1.426 61 F CB -0.609 38.423 39.000 0.054 0.000 1.116 61 F HN 0.396 nan 8.300 nan 0.000 0.583 62 H N 1.210 120.398 119.070 0.197 0.000 2.723 62 H HA 0.122 4.679 4.556 0.001 0.000 0.294 62 H C -1.690 173.705 175.328 0.112 0.000 1.079 62 H CA -2.077 54.066 56.048 0.160 0.000 1.411 62 H CB 1.261 31.106 29.762 0.137 0.000 1.439 62 H HN -0.145 nan 8.280 nan 0.000 0.474 63 P HA -0.204 nan 4.420 nan 0.000 0.219 63 P C 1.131 178.535 177.300 0.173 0.000 1.146 63 P CA 1.094 64.338 63.100 0.241 0.000 0.808 63 P CB 0.231 32.062 31.700 0.217 0.000 0.779 64 E N 0.036 120.323 120.200 0.144 0.000 2.204 64 E HA -0.154 4.197 4.350 0.001 0.000 0.195 64 E C 1.857 178.431 176.600 -0.043 0.000 0.990 64 E CA 1.336 57.727 56.400 -0.014 0.000 0.821 64 E CB -0.195 29.304 29.700 -0.335 0.000 0.750 64 E HN 0.262 nan 8.360 nan 0.000 0.477 65 S N -0.127 115.499 115.700 -0.123 0.000 2.419 65 S HA -0.138 4.333 4.470 0.001 0.000 0.235 65 S C 1.890 176.481 174.600 -0.014 0.000 1.019 65 S CA 1.093 59.251 58.200 -0.071 0.000 0.982 65 S CB -0.105 63.071 63.200 -0.040 0.000 0.789 65 S HN 0.014 nan 8.310 nan 0.000 0.490 66 K N 0.547 120.944 120.400 -0.005 0.000 2.400 66 K HA 0.425 4.745 4.320 0.001 0.000 0.194 66 K C 1.701 178.261 176.600 -0.066 0.000 1.033 66 K CA 0.590 56.864 56.287 -0.023 0.000 1.021 66 K CB -0.567 31.926 32.500 -0.013 0.000 0.808 66 K HN 0.620 nan 8.250 nan 0.000 0.505 67 L N -1.774 119.397 121.223 -0.087 0.000 2.537 67 L HA 0.430 4.771 4.340 0.001 0.000 0.224 67 L C -0.057 176.432 176.870 -0.636 0.000 1.065 67 L CA 0.333 54.974 54.840 -0.331 0.000 0.860 67 L CB 0.357 42.231 42.059 -0.308 0.000 1.086 67 L HN 0.132 nan 8.230 nan 0.000 0.482 68 F N -0.270 119.706 119.950 0.044 0.000 2.599 68 F HA 0.505 5.033 4.527 0.001 0.000 0.311 68 F C -2.215 173.616 175.800 0.052 0.000 1.076 68 F CA -2.493 55.534 58.000 0.045 0.000 0.937 68 F CB 0.870 39.901 39.000 0.051 0.000 1.282 68 F HN -0.299 nan 8.300 nan 0.000 0.460 69 P HA 0.182 nan 4.420 nan 0.000 0.270 69 P C -2.741 174.683 177.300 0.205 0.000 1.223 69 P CA -1.254 61.934 63.100 0.147 0.000 0.785 69 P CB -0.143 31.614 31.700 0.095 0.000 0.923 70 P HA 0.014 nan 4.420 nan 0.000 0.262 70 P C -0.316 177.031 177.300 0.079 0.000 1.182 70 P CA 1.058 64.176 63.100 0.030 0.000 0.761 70 P CB -0.078 31.622 31.700 0.001 0.000 0.795 71 H N 0.485 119.529 119.070 -0.043 0.000 3.046 71 H HA 0.327 4.883 4.556 0.001 0.000 0.361 71 H C -0.359 174.986 175.328 0.028 0.000 1.235 71 H CA -1.097 54.893 56.048 -0.096 0.000 1.146 71 H CB 0.533 30.141 29.762 -0.257 0.000 1.859 71 H HN 0.143 nan 8.280 nan 0.000 0.548 72 N N 0.255 118.956 118.700 0.003 0.000 2.699 72 N HA -0.172 4.568 4.740 0.001 0.000 0.256 72 N C -0.668 174.865 175.510 0.038 0.000 0.993 72 N CA 0.646 53.723 53.050 0.046 0.000 0.759 72 N CB -1.237 37.341 38.487 0.153 0.000 0.906 72 N HN 0.501 nan 8.380 nan 0.000 0.541 73 L N 0.424 121.662 121.223 0.025 0.000 2.410 73 L HA 0.234 4.575 4.340 0.001 0.000 0.273 73 L C 1.167 178.061 176.870 0.040 0.000 1.152 73 L CA -0.519 54.341 54.840 0.033 0.000 0.855 73 L CB 0.389 42.459 42.059 0.019 0.000 1.129 73 L HN 0.174 nan 8.230 nan 0.000 0.463 74 I N 3.351 123.949 120.570 0.046 0.000 2.821 74 I HA -0.083 4.088 4.170 0.001 0.000 0.294 74 I C 1.372 177.506 176.117 0.029 0.000 1.210 74 I CA 1.208 62.535 61.300 0.046 0.000 1.430 74 I CB 0.060 38.088 38.000 0.047 0.000 1.356 74 I HN 0.980 nan 8.210 nan 0.000 0.563 75 G N 3.474 112.286 108.800 0.020 0.000 2.176 75 G HA2 -0.243 3.718 3.960 0.001 0.000 0.253 75 G HA3 -0.243 3.718 3.960 0.001 0.000 0.253 75 G C 0.250 175.150 174.900 0.001 0.000 0.979 75 G CA 0.241 45.343 45.100 0.002 0.000 0.641 75 G HN 0.847 nan 8.290 nan 0.000 0.530 76 T N -2.130 112.430 114.554 0.010 0.000 2.952 76 T HA 0.685 5.036 4.350 0.001 0.000 0.286 76 T C 1.657 176.363 174.700 0.010 0.000 1.024 76 T CA 0.774 62.879 62.100 0.008 0.000 1.029 76 T CB 1.639 70.513 68.868 0.010 0.000 1.094 76 T HN 1.082 nan 8.240 nan 0.000 0.515 77 S N 0.338 116.041 115.700 0.005 0.000 2.474 77 S HA 0.049 4.520 4.470 0.001 0.000 0.235 77 S C 2.234 176.848 174.600 0.024 0.000 0.997 77 S CA 0.681 58.886 58.200 0.009 0.000 0.949 77 S CB -1.179 62.023 63.200 0.003 0.000 0.766 77 S HN 1.067 nan 8.310 nan 0.000 0.517 78 G N 1.850 110.661 108.800 0.019 0.000 2.470 78 G HA2 -0.135 3.826 3.960 0.001 0.000 0.220 78 G HA3 -0.135 3.826 3.960 0.001 0.000 0.220 78 G C 1.644 176.575 174.900 0.052 0.000 1.121 78 G CA 0.212 45.320 45.100 0.013 0.000 0.766 78 G HN 0.574 nan 8.290 nan 0.000 0.553 79 R N 0.114 120.665 120.500 0.085 0.000 2.310 79 R HA 0.093 4.434 4.340 0.001 0.000 0.202 79 R C -0.181 176.239 176.300 0.200 0.000 0.933 79 R CA -0.345 55.855 56.100 0.166 0.000 1.054 79 R CB 0.052 30.466 30.300 0.189 0.000 0.985 79 R HN 0.191 nan 8.270 nan 0.000 0.489 80 N N 1.633 120.401 118.700 0.114 0.000 2.492 80 N HA 0.051 4.791 4.740 0.001 0.000 0.262 80 N C -0.099 175.494 175.510 0.139 0.000 1.202 80 N CA 0.230 53.334 53.050 0.089 0.000 0.926 80 N CB 0.696 39.205 38.487 0.037 0.000 1.078 80 N HN 0.026 nan 8.380 nan 0.000 0.454 81 L N 2.092 123.400 121.223 0.140 0.000 2.490 81 L HA 0.044 4.385 4.340 0.001 0.000 0.274 81 L C 0.364 177.356 176.870 0.204 0.000 1.201 81 L CA -0.063 54.894 54.840 0.195 0.000 0.869 81 L CB 0.027 42.178 42.059 0.153 0.000 1.123 81 L HN 0.474 nan 8.230 nan 0.000 0.484 82 Y N 2.728 123.102 120.300 0.123 0.000 2.304 82 Y HA 0.492 5.043 4.550 0.001 0.000 0.328 82 Y C 0.882 176.915 175.900 0.222 0.000 1.123 82 Y CA 0.819 58.964 58.100 0.075 0.000 1.218 82 Y CB 1.109 39.463 38.460 -0.177 0.000 1.207 82 Y HN 0.790 nan 8.280 nan 0.000 0.495 83 G N 4.723 113.299 108.800 -0.373 0.000 2.601 83 G HA2 -0.421 3.539 3.960 0.001 0.000 0.252 83 G HA3 -0.421 3.539 3.960 0.001 0.000 0.252 83 G C 0.404 175.325 174.900 0.035 0.000 1.294 83 G CA 0.406 45.404 45.100 -0.170 0.000 0.912 83 G HN 0.839 nan 8.290 nan 0.000 0.574 84 D N -0.748 119.705 120.400 0.089 0.000 2.263 84 D HA 0.003 4.644 4.640 0.001 0.000 0.208 84 D C 2.501 178.913 176.300 0.187 0.000 0.971 84 D CA 1.592 55.660 54.000 0.113 0.000 0.867 84 D CB -0.072 40.788 40.800 0.101 0.000 0.929 84 D HN 0.477 nan 8.370 nan 0.000 0.492 85 L N -0.014 121.348 121.223 0.232 0.000 2.079 85 L HA 0.017 4.357 4.340 0.001 0.000 0.210 85 L C 2.234 179.313 176.870 0.347 0.000 1.081 85 L CA 2.153 57.185 54.840 0.320 0.000 0.752 85 L CB -0.983 41.290 42.059 0.358 0.000 0.896 85 L HN 0.166 nan 8.230 nan 0.000 0.433 86 G N -0.416 108.525 108.800 0.235 0.000 2.422 86 G HA2 -0.207 3.754 3.960 0.001 0.000 0.218 86 G HA3 -0.207 3.754 3.960 0.001 0.000 0.218 86 G C 1.476 176.464 174.900 0.147 0.000 1.146 86 G CA 0.890 46.087 45.100 0.162 0.000 0.769 86 G HN 0.365 nan 8.290 nan 0.000 0.547 87 I N 0.327 120.977 120.570 0.134 0.000 2.252 87 I HA -0.030 4.141 4.170 0.001 0.000 0.245 87 I C 2.398 178.573 176.117 0.097 0.000 1.102 87 I CA 0.488 61.837 61.300 0.083 0.000 1.385 87 I CB -1.346 36.696 38.000 0.070 0.000 1.064 87 I HN 0.223 nan 8.210 nan 0.000 0.414 88 F N 1.389 121.387 119.950 0.080 0.000 2.120 88 F HA -0.326 4.201 4.527 0.001 0.000 0.300 88 F C 2.715 178.556 175.800 0.068 0.000 1.095 88 F CA 1.700 59.763 58.000 0.105 0.000 1.249 88 F CB -0.719 38.391 39.000 0.183 0.000 0.995 88 F HN 0.038 nan 8.300 nan 0.000 0.480 89 Y N 1.218 121.477 120.300 -0.069 0.000 2.293 89 Y HA -0.188 4.363 4.550 0.001 0.000 0.291 89 Y C 2.475 178.194 175.900 -0.301 0.000 1.137 89 Y CA 1.957 59.901 58.100 -0.260 0.000 1.202 89 Y CB -0.581 37.721 38.460 -0.264 0.000 0.990 89 Y HN 0.231 nan 8.280 nan 0.000 0.537 90 Q N -0.208 119.475 119.800 -0.194 0.000 2.124 90 Q HA -0.210 4.130 4.340 0.001 0.000 0.202 90 Q C 1.965 177.731 176.000 -0.391 0.000 0.977 90 Q CA 1.902 57.551 55.803 -0.256 0.000 0.850 90 Q CB -0.128 28.529 28.738 -0.134 0.000 0.901 90 Q HN 0.628 nan 8.270 nan 0.000 0.429 91 E N -0.568 119.343 120.200 -0.482 0.000 2.107 91 E HA -0.106 4.245 4.350 0.001 0.000 0.191 91 E C 1.050 177.054 176.600 -0.994 0.000 0.982 91 E CA 0.767 56.738 56.400 -0.715 0.000 0.809 91 E CB 0.257 29.479 29.700 -0.798 0.000 0.756 91 E HN 0.416 nan 8.360 nan 0.000 0.459 92 H N -1.982 116.647 119.070 -0.735 0.000 3.230 92 H HA 0.202 4.759 4.556 0.001 0.000 0.259 92 H C 1.644 176.539 175.328 -0.723 0.000 1.195 92 H CA 0.484 56.044 56.048 -0.813 0.000 1.112 92 H CB 0.796 29.706 29.762 -1.421 0.000 1.638 92 H HN 0.169 nan 8.280 nan 0.000 0.624 93 G N 1.145 109.474 108.800 -0.785 0.000 2.462 93 G HA2 -0.256 3.705 3.960 0.001 0.000 0.220 93 G HA3 -0.256 3.705 3.960 0.001 0.000 0.220 93 G C 1.707 176.314 174.900 -0.488 0.000 1.121 93 G CA 1.366 45.876 45.100 -0.984 0.000 0.758 93 G HN 0.436 nan 8.290 nan 0.000 0.559 94 S N -0.607 114.872 115.700 -0.369 0.000 2.575 94 S HA 0.088 4.558 4.470 0.001 0.000 0.215 94 S C 0.629 175.137 174.600 -0.153 0.000 0.966 94 S CA -0.147 57.919 58.200 -0.223 0.000 0.911 94 S CB 0.066 63.152 63.200 -0.191 0.000 0.780 94 S HN 0.313 nan 8.310 nan 0.000 0.514 95 D N 2.456 122.777 120.400 -0.133 0.000 2.423 95 D HA 0.040 4.681 4.640 0.001 0.000 0.238 95 D C 1.333 177.577 176.300 -0.093 0.000 1.142 95 D CA 0.692 54.674 54.000 -0.030 0.000 0.884 95 D CB 1.521 42.395 40.800 0.124 0.000 1.199 95 D HN 0.386 nan 8.370 nan 0.000 0.438 96 S N 3.681 119.346 115.700 -0.058 0.000 2.442 96 S HA -0.130 4.340 4.470 0.001 0.000 0.236 96 S C 1.506 176.001 174.600 -0.175 0.000 1.007 96 S CA 0.642 58.773 58.200 -0.116 0.000 0.965 96 S CB 0.019 63.214 63.200 -0.008 0.000 0.773 96 S HN 0.526 nan 8.310 nan 0.000 0.504 97 R N 0.338 120.839 120.500 0.001 0.000 2.317 97 R HA 0.302 4.642 4.340 0.001 0.000 0.208 97 R C -0.609 175.742 176.300 0.086 0.000 0.914 97 R CA 0.056 56.274 56.100 0.197 0.000 1.060 97 R CB 0.367 30.793 30.300 0.209 0.000 1.015 97 R HN 0.291 nan 8.270 nan 0.000 0.498 98 V N 1.501 121.312 119.914 -0.173 0.000 2.459 98 V HA 0.379 4.500 4.120 0.001 0.000 0.295 98 V C -0.727 175.199 176.094 -0.279 0.000 1.029 98 V CA -0.602 61.675 62.300 -0.038 0.000 0.874 98 V CB 1.411 33.294 31.823 0.102 0.000 0.985 98 V HN -0.053 nan 8.190 nan 0.000 0.438 99 F N 2.796 122.808 119.950 0.103 0.000 2.532 99 F HA 0.525 5.053 4.527 0.001 0.000 0.321 99 F C -0.400 175.674 175.800 0.457 0.000 1.089 99 F CA -0.744 57.359 58.000 0.172 0.000 0.926 99 F CB 1.882 40.846 39.000 -0.060 0.000 1.168 99 F HN 0.515 nan 8.300 nan 0.000 0.459 100 W N 5.905 127.465 121.300 0.432 0.000 2.411 100 W HA 0.648 5.308 4.660 0.001 0.000 0.317 100 W C -1.926 174.751 176.519 0.263 0.000 1.030 100 W CA -1.139 56.408 57.345 0.337 0.000 1.239 100 W CB 1.629 31.224 29.460 0.224 0.000 1.304 100 W HN 0.456 nan 8.180 nan 0.000 0.437 101 M N 5.621 125.212 119.600 -0.014 0.000 2.190 101 M HA 0.150 4.631 4.480 0.001 0.000 0.312 101 M C -0.595 175.624 176.300 -0.135 0.000 0.990 101 M CA -0.523 54.793 55.300 0.026 0.000 0.927 101 M CB 1.834 34.454 32.600 0.032 0.000 1.571 101 M HN 0.177 nan 8.290 nan 0.000 0.427 102 D N 4.481 124.902 120.400 0.034 0.000 2.304 102 D HA 0.319 4.960 4.640 0.001 0.000 0.250 102 D C -0.399 175.879 176.300 -0.035 0.000 1.107 102 D CA 0.142 54.154 54.000 0.020 0.000 0.885 102 D CB 1.098 41.972 40.800 0.124 0.000 1.192 102 D HN 0.501 nan 8.370 nan 0.000 0.436 103 K N 0.271 120.626 120.400 -0.075 0.000 2.435 103 K HA 0.589 4.910 4.320 0.001 0.000 0.251 103 K C 0.033 176.573 176.600 -0.099 0.000 0.954 103 K CA -0.874 55.366 56.287 -0.078 0.000 0.820 103 K CB 2.499 34.959 32.500 -0.066 0.000 1.292 103 K HN 0.056 nan 8.250 nan 0.000 0.436 104 R N -0.020 120.435 120.500 -0.076 0.000 2.287 104 R HA 0.171 4.512 4.340 0.001 0.000 0.197 104 R C 0.319 176.776 176.300 0.261 0.000 0.900 104 R CA 0.042 56.162 56.100 0.032 0.000 1.052 104 R CB 0.328 30.601 30.300 -0.045 0.000 1.117 104 R HN 0.640 nan 8.270 nan 0.000 0.568 105 H N -1.506 117.601 119.070 0.062 0.000 2.497 105 H HA 0.096 4.653 4.556 0.001 0.000 0.348 105 H C 0.439 175.745 175.328 -0.037 0.000 1.335 105 H CA -0.877 55.158 56.048 -0.022 0.000 1.395 105 H CB 0.766 30.546 29.762 0.031 0.000 1.658 105 H HN -0.080 nan 8.280 nan 0.000 0.613 106 Y N -0.172 120.308 120.300 0.300 0.000 2.163 106 Y HA -0.137 4.414 4.550 0.001 0.000 0.288 106 Y C 1.815 177.789 175.900 0.122 0.000 1.136 106 Y CA 0.644 58.803 58.100 0.098 0.000 1.147 106 Y CB -0.387 37.965 38.460 -0.181 0.000 0.987 106 Y HN 0.312 nan 8.280 nan 0.000 0.509 107 S N 0.579 116.517 115.700 0.396 0.000 2.533 107 S HA 0.311 4.782 4.470 0.001 0.000 0.282 107 S C 1.393 176.101 174.600 0.180 0.000 1.304 107 S CA -0.046 58.350 58.200 0.327 0.000 1.063 107 S CB 0.886 64.320 63.200 0.391 0.000 0.881 107 S HN 0.400 nan 8.310 nan 0.000 0.493 108 A N 4.679 127.530 122.820 0.053 0.000 2.125 108 A HA 0.083 4.404 4.320 0.001 0.000 0.219 108 A C 1.317 178.743 177.584 -0.262 0.000 1.156 108 A CA 1.059 52.996 52.037 -0.168 0.000 0.671 108 A CB -0.577 18.216 19.000 -0.344 0.000 0.794 108 A HN 0.864 nan 8.150 nan 0.000 0.459 109 F N -0.499 119.443 119.950 -0.014 0.000 2.530 109 F HA 0.164 4.692 4.527 0.001 0.000 0.292 109 F C 1.548 177.353 175.800 0.009 0.000 1.109 109 F CA 0.608 58.593 58.000 -0.026 0.000 1.450 109 F CB 0.028 39.022 39.000 -0.011 0.000 1.114 109 F HN 0.061 nan 8.300 nan 0.000 0.560 110 S N 0.118 115.953 115.700 0.224 0.000 2.443 110 S HA 0.389 4.860 4.470 0.001 0.000 0.284 110 S C 1.043 175.673 174.600 0.049 0.000 1.206 110 S CA 0.474 58.785 58.200 0.186 0.000 1.074 110 S CB -0.326 63.069 63.200 0.324 0.000 0.963 110 S HN 0.720 nan 8.310 nan 0.000 0.501 111 G N 3.645 112.462 108.800 0.028 0.000 2.153 111 G HA2 -0.259 3.702 3.960 0.001 0.000 0.252 111 G HA3 -0.259 3.702 3.960 0.001 0.000 0.252 111 G C 0.261 175.145 174.900 -0.027 0.000 0.994 111 G CA 0.679 45.759 45.100 -0.033 0.000 0.698 111 G HN 1.210 nan 8.290 nan 0.000 0.521 112 T N -2.994 111.557 114.554 -0.005 0.000 2.919 112 T HA 0.603 4.954 4.350 0.001 0.000 0.282 112 T C 0.491 175.185 174.700 -0.009 0.000 1.020 112 T CA 0.329 62.416 62.100 -0.021 0.000 0.994 112 T CB 1.963 70.792 68.868 -0.065 0.000 1.180 112 T HN 0.299 nan 8.240 nan 0.000 0.566 113 D N -0.011 120.375 120.400 -0.023 0.000 2.525 113 D HA 0.072 4.713 4.640 0.001 0.000 0.229 113 D C 1.438 177.683 176.300 -0.092 0.000 1.202 113 D CA -0.470 53.517 54.000 -0.022 0.000 0.828 113 D CB -0.042 40.762 40.800 0.007 0.000 1.008 113 D HN 0.303 nan 8.370 nan 0.000 0.493 114 L N 1.144 122.260 121.223 -0.179 0.000 2.012 114 L HA -0.139 4.202 4.340 0.001 0.000 0.210 114 L C 1.701 178.398 176.870 -0.288 0.000 1.073 114 L CA 2.030 56.615 54.840 -0.424 0.000 0.748 114 L CB -0.792 40.825 42.059 -0.738 0.000 0.891 114 L HN -0.017 nan 8.230 nan 0.000 0.431 115 D N -0.725 119.700 120.400 0.042 0.000 2.123 115 D HA -0.224 4.417 4.640 0.001 0.000 0.196 115 D C 2.192 178.529 176.300 0.062 0.000 0.992 115 D CA 1.799 55.915 54.000 0.193 0.000 0.833 115 D CB -0.163 40.793 40.800 0.260 0.000 0.954 115 D HN 0.493 nan 8.370 nan 0.000 0.455 116 I N 0.074 120.651 120.570 0.013 0.000 2.163 116 I HA -0.261 3.910 4.170 0.001 0.000 0.243 116 I C 2.505 178.600 176.117 -0.037 0.000 1.085 116 I CA 0.933 62.231 61.300 -0.002 0.000 1.347 116 I CB -0.192 37.810 38.000 0.003 0.000 1.044 116 I HN 0.022 nan 8.210 nan 0.000 0.408 117 R N 0.599 121.036 120.500 -0.104 0.000 2.081 117 R HA -0.083 4.258 4.340 0.001 0.000 0.235 117 R C 2.260 178.462 176.300 -0.163 0.000 1.131 117 R CA 1.271 57.285 56.100 -0.145 0.000 0.960 117 R CB -0.895 29.265 30.300 -0.232 0.000 0.856 117 R HN 0.402 nan 8.270 nan 0.000 0.436 118 L N 0.380 121.476 121.223 -0.212 0.000 2.046 118 L HA -0.129 4.212 4.340 0.001 0.000 0.208 118 L C 2.714 179.596 176.870 0.019 0.000 1.077 118 L CA 1.353 56.121 54.840 -0.120 0.000 0.747 118 L CB -0.384 41.605 42.059 -0.118 0.000 0.896 118 L HN 0.121 nan 8.230 nan 0.000 0.432 119 R N 0.035 120.561 120.500 0.043 0.000 2.115 119 R HA -0.134 4.206 4.340 0.001 0.000 0.230 119 R C 2.088 178.395 176.300 0.012 0.000 1.111 119 R CA 1.048 57.170 56.100 0.038 0.000 0.976 119 R CB -0.256 30.060 30.300 0.027 0.000 0.870 119 R HN 0.485 nan 8.270 nan 0.000 0.445 120 E N 0.482 120.679 120.200 -0.005 0.000 2.118 120 E HA -0.184 4.167 4.350 0.001 0.000 0.195 120 E C 1.663 178.263 176.600 0.001 0.000 0.992 120 E CA 1.155 57.555 56.400 -0.000 0.000 0.804 120 E CB 0.020 29.719 29.700 -0.001 0.000 0.741 120 E HN 0.226 nan 8.360 nan 0.000 0.458 121 R N -0.055 120.425 120.500 -0.034 0.000 2.317 121 R HA 0.152 4.492 4.340 0.001 0.000 0.208 121 R C -0.138 176.202 176.300 0.065 0.000 0.914 121 R CA -0.137 55.949 56.100 -0.023 0.000 1.060 121 R CB 0.454 30.587 30.300 -0.280 0.000 1.015 121 R HN -0.059 nan 8.270 nan 0.000 0.498 122 R N -0.310 120.223 120.500 0.054 0.000 3.516 122 R HA -0.137 4.204 4.340 0.001 0.000 0.271 122 R C -0.807 175.555 176.300 0.104 0.000 1.098 122 R CA 0.406 56.545 56.100 0.065 0.000 0.732 122 R CB -2.905 27.428 30.300 0.055 0.000 1.152 122 R HN 0.049 nan 8.270 nan 0.000 0.455 123 V N 1.338 121.337 119.914 0.142 0.000 2.555 123 V HA 0.081 4.202 4.120 0.001 0.000 0.286 123 V C 1.718 177.958 176.094 0.244 0.000 1.044 123 V CA 0.926 63.347 62.300 0.201 0.000 1.026 123 V CB 1.731 33.679 31.823 0.209 0.000 0.981 123 V HN 0.541 nan 8.190 nan 0.000 0.480 124 S N 1.982 117.799 115.700 0.194 0.000 2.520 124 S HA 0.151 4.622 4.470 0.001 0.000 0.219 124 S C 0.611 175.357 174.600 0.244 0.000 1.028 124 S CA -0.205 58.094 58.200 0.165 0.000 0.921 124 S CB 0.473 63.706 63.200 0.054 0.000 0.844 124 S HN 0.638 nan 8.310 nan 0.000 0.495 125 T N 3.067 117.746 114.554 0.208 0.000 2.841 125 T HA 0.641 4.992 4.350 0.001 0.000 0.285 125 T C -0.556 174.199 174.700 0.092 0.000 0.991 125 T CA -0.598 61.589 62.100 0.146 0.000 0.966 125 T CB 1.791 70.710 68.868 0.085 0.000 0.962 125 T HN 0.376 nan 8.240 nan 0.000 0.438 126 V N 1.710 121.645 119.914 0.035 0.000 2.547 126 V HA 0.742 4.863 4.120 0.001 0.000 0.299 126 V C -0.478 175.591 176.094 -0.041 0.000 1.040 126 V CA -0.982 61.287 62.300 -0.051 0.000 0.913 126 V CB 1.107 32.831 31.823 -0.165 0.000 0.992 126 V HN 0.839 nan 8.190 nan 0.000 0.449 127 I N 5.147 125.688 120.570 -0.048 0.000 2.355 127 I HA 0.451 4.622 4.170 0.001 0.000 0.288 127 I C -0.419 175.641 176.117 -0.094 0.000 0.999 127 I CA -0.368 60.894 61.300 -0.063 0.000 1.163 127 I CB 1.539 39.513 38.000 -0.044 0.000 1.316 127 I HN 0.466 nan 8.210 nan 0.000 0.454 128 L N 6.376 127.525 121.223 -0.123 0.000 2.295 128 L HA 0.664 5.005 4.340 0.001 0.000 0.285 128 L C 0.159 176.954 176.870 -0.125 0.000 1.035 128 L CA -0.406 54.348 54.840 -0.143 0.000 0.806 128 L CB 1.686 43.627 42.059 -0.198 0.000 1.214 128 L HN 0.629 nan 8.230 nan 0.000 0.426 129 T N -0.807 113.679 114.554 -0.114 0.000 2.896 129 T HA 0.915 5.265 4.350 0.001 0.000 0.297 129 T C -0.109 174.545 174.700 -0.077 0.000 1.108 129 T CA -0.142 61.898 62.100 -0.101 0.000 1.004 129 T CB 2.440 71.228 68.868 -0.133 0.000 1.159 129 T HN 1.087 nan 8.240 nan 0.000 0.499 130 G N -0.079 108.690 108.800 -0.052 0.000 2.318 130 G HA2 0.421 4.382 3.960 0.001 0.000 0.367 130 G HA3 0.421 4.382 3.960 0.001 0.000 0.367 130 G C -0.911 174.022 174.900 0.055 0.000 1.260 130 G CA 0.113 45.223 45.100 0.018 0.000 1.055 130 G HN 2.132 nan 8.290 nan 0.000 0.484 131 V N -2.597 117.329 119.914 0.020 0.000 3.078 131 V HA 0.904 5.025 4.120 0.001 0.000 0.311 131 V C -0.253 175.702 176.094 -0.232 0.000 1.138 131 V CA -1.244 61.024 62.300 -0.053 0.000 1.007 131 V CB 1.683 33.489 31.823 -0.028 0.000 1.045 131 V HN 1.062 nan 8.190 nan 0.000 0.432 132 L N 2.239 123.335 121.223 -0.211 0.000 2.357 132 L HA 0.535 4.875 4.340 0.001 0.000 0.273 132 L C 1.854 178.746 176.870 0.036 0.000 1.080 132 L CA 0.533 55.334 54.840 -0.065 0.000 0.803 132 L CB 1.365 43.381 42.059 -0.071 0.000 1.174 132 L HN 0.939 nan 8.230 nan 0.000 0.443 133 T N -0.560 114.079 114.554 0.143 0.000 2.699 133 T HA -0.184 4.167 4.350 0.001 0.000 0.268 133 T C 1.007 175.843 174.700 0.228 0.000 1.036 133 T CA 1.878 64.129 62.100 0.252 0.000 1.147 133 T CB -0.248 68.837 68.868 0.360 0.000 0.862 133 T HN 0.818 nan 8.240 nan 0.000 0.446 134 D N -0.175 120.309 120.400 0.140 0.000 2.339 134 D HA 0.143 4.784 4.640 0.001 0.000 0.217 134 D C 1.417 177.733 176.300 0.027 0.000 1.050 134 D CA 0.108 54.169 54.000 0.102 0.000 0.856 134 D CB 0.087 40.940 40.800 0.089 0.000 0.922 134 D HN 0.417 nan 8.370 nan 0.000 0.518 135 I N -0.240 120.299 120.570 -0.051 0.000 4.518 135 I HA -0.029 4.142 4.170 0.001 0.000 0.247 135 I C 1.984 177.949 176.117 -0.252 0.000 0.994 135 I CA -0.202 60.921 61.300 -0.295 0.000 2.009 135 I CB -0.344 37.396 38.000 -0.435 0.000 1.547 135 I HN -0.209 nan 8.210 nan 0.000 0.463 136 S N 0.932 116.531 115.700 -0.168 0.000 2.382 136 S HA -0.117 4.354 4.470 0.001 0.000 0.228 136 S C 1.950 176.585 174.600 0.059 0.000 1.027 136 S CA 1.240 59.426 58.200 -0.024 0.000 0.991 136 S CB -0.154 62.999 63.200 -0.078 0.000 0.823 136 S HN 0.223 nan 8.310 nan 0.000 0.469 137 V N 1.695 121.645 119.914 0.061 0.000 2.307 137 V HA -0.107 4.014 4.120 0.001 0.000 0.245 137 V C 2.233 178.463 176.094 0.227 0.000 1.045 137 V CA 1.419 63.782 62.300 0.105 0.000 1.024 137 V CB -0.685 31.212 31.823 0.124 0.000 0.651 137 V HN 0.364 nan 8.190 nan 0.000 0.449 138 L N -0.052 121.390 121.223 0.366 0.000 2.012 138 L HA -0.205 4.136 4.340 0.001 0.000 0.210 138 L C 2.452 179.575 176.870 0.421 0.000 1.073 138 L CA 2.119 57.257 54.840 0.497 0.000 0.748 138 L CB -0.997 41.278 42.059 0.361 0.000 0.891 138 L HN 0.417 nan 8.230 nan 0.000 0.431 139 H N -1.646 117.534 119.070 0.183 0.000 2.353 139 H HA -0.130 4.427 4.556 0.001 0.000 0.300 139 H C 1.922 177.376 175.328 0.210 0.000 1.090 139 H CA 1.512 57.675 56.048 0.191 0.000 1.327 139 H CB -0.016 29.883 29.762 0.228 0.000 1.383 139 H HN 0.410 nan 8.280 nan 0.000 0.508 140 T N 0.679 115.429 114.554 0.326 0.000 2.746 140 T HA -0.134 4.216 4.350 0.001 0.000 0.267 140 T C 2.338 177.198 174.700 0.266 0.000 1.039 140 T CA 1.007 63.288 62.100 0.301 0.000 1.142 140 T CB -0.350 68.606 68.868 0.145 0.000 0.866 140 T HN 0.429 nan 8.240 nan 0.000 0.444 141 A N 1.046 123.962 122.820 0.161 0.000 1.902 141 A HA -0.008 4.313 4.320 0.001 0.000 0.217 141 A C 2.290 179.979 177.584 0.174 0.000 1.181 141 A CA 1.183 53.274 52.037 0.089 0.000 0.623 141 A CB -0.756 18.199 19.000 -0.075 0.000 0.818 141 A HN 0.519 nan 8.150 nan 0.000 0.443 142 I N -0.304 120.392 120.570 0.211 0.000 2.252 142 I HA -0.223 3.948 4.170 0.001 0.000 0.245 142 I C 1.917 178.115 176.117 0.134 0.000 1.102 142 I CA 1.438 62.849 61.300 0.186 0.000 1.385 142 I CB -0.429 37.657 38.000 0.143 0.000 1.064 142 I HN 0.225 nan 8.210 nan 0.000 0.414 143 D N 1.056 121.500 120.400 0.073 0.000 2.117 143 D HA -0.155 4.485 4.640 0.001 0.000 0.197 143 D C 2.262 178.365 176.300 -0.329 0.000 0.987 143 D CA 1.586 55.522 54.000 -0.106 0.000 0.829 143 D CB -0.187 40.574 40.800 -0.066 0.000 0.961 143 D HN 0.331 nan 8.370 nan 0.000 0.460 144 A N 0.061 122.734 122.820 -0.245 0.000 1.908 144 A HA -0.242 4.079 4.320 0.001 0.000 0.218 144 A C 2.226 179.845 177.584 0.057 0.000 1.181 144 A CA 1.514 53.468 52.037 -0.140 0.000 0.627 144 A CB -1.155 17.897 19.000 0.087 0.000 0.818 144 A HN 0.371 nan 8.150 nan 0.000 0.445 145 Y N 1.358 121.648 120.300 -0.016 0.000 2.128 145 Y HA -0.248 4.303 4.550 0.002 0.000 0.284 145 Y C 2.178 178.052 175.900 -0.044 0.000 1.154 145 Y CA 2.291 60.387 58.100 -0.007 0.000 1.149 145 Y CB -0.257 38.211 38.460 0.013 0.000 0.976 145 Y HN 0.326 nan 8.280 nan 0.000 0.505 146 N N 0.341 119.043 118.700 0.003 0.000 2.309 146 N HA -0.112 4.629 4.740 0.001 0.000 0.182 146 N C 1.444 176.841 175.510 -0.187 0.000 1.018 146 N CA 1.296 54.289 53.050 -0.095 0.000 0.876 146 N CB -0.312 38.177 38.487 0.004 0.000 0.972 146 N HN 0.428 nan 8.380 nan 0.000 0.434 147 L N -0.419 120.685 121.223 -0.199 0.000 2.612 147 L HA 0.172 4.512 4.340 0.001 0.000 0.230 147 L C 1.080 177.735 176.870 -0.359 0.000 1.140 147 L CA 0.093 54.795 54.840 -0.231 0.000 0.896 147 L CB -0.251 41.695 42.059 -0.189 0.000 1.065 147 L HN 0.169 nan 8.230 nan 0.000 0.447 148 G N -1.116 107.481 108.800 -0.338 0.000 2.136 148 G HA2 -0.323 3.638 3.960 0.001 0.000 0.242 148 G HA3 -0.323 3.638 3.960 0.001 0.000 0.242 148 G C -0.030 174.653 174.900 -0.362 0.000 0.989 148 G CA -0.364 44.511 45.100 -0.376 0.000 0.682 148 G HN 0.289 nan 8.290 nan 0.000 0.522 149 Y N 1.335 121.549 120.300 -0.143 0.000 2.309 149 Y HA 0.387 4.938 4.550 0.001 0.000 0.327 149 Y C 0.982 176.853 175.900 -0.048 0.000 1.172 149 Y CA -0.519 57.538 58.100 -0.073 0.000 1.280 149 Y CB 0.647 39.085 38.460 -0.036 0.000 1.234 149 Y HN 0.084 nan 8.280 nan 0.000 0.512 150 D N 3.330 123.808 120.400 0.129 0.000 2.382 150 D HA 0.250 4.891 4.640 0.001 0.000 0.245 150 D C -0.420 175.941 176.300 0.102 0.000 1.120 150 D CA 0.452 54.505 54.000 0.089 0.000 0.890 150 D CB 1.035 41.871 40.800 0.059 0.000 1.201 150 D HN 0.362 nan 8.370 nan 0.000 0.433 151 I N 1.443 122.052 120.570 0.065 0.000 2.465 151 I HA 0.215 4.386 4.170 0.001 0.000 0.291 151 I C 0.173 176.279 176.117 -0.019 0.000 1.014 151 I CA -0.638 60.675 61.300 0.021 0.000 1.093 151 I CB 1.837 39.845 38.000 0.014 0.000 1.267 151 I HN 0.053 nan 8.210 nan 0.000 0.431 152 E N 6.122 126.294 120.200 -0.046 0.000 2.199 152 E HA 0.561 4.912 4.350 0.001 0.000 0.269 152 E C -1.152 175.383 176.600 -0.109 0.000 0.899 152 E CA -0.802 55.560 56.400 -0.063 0.000 0.772 152 E CB 2.692 32.366 29.700 -0.044 0.000 1.155 152 E HN 0.305 nan 8.360 nan 0.000 0.408 153 I N 2.815 123.317 120.570 -0.112 0.000 2.362 153 I HA 0.182 4.353 4.170 0.001 0.000 0.289 153 I C -0.133 175.945 176.117 -0.065 0.000 0.994 153 I CA -0.863 60.356 61.300 -0.134 0.000 1.158 153 I CB 1.514 39.425 38.000 -0.149 0.000 1.315 153 I HN 0.305 nan 8.210 nan 0.000 0.451 154 V N 7.419 127.297 119.914 -0.060 0.000 2.352 154 V HA 0.072 4.192 4.120 0.001 0.000 0.253 154 V C 1.626 177.722 176.094 0.003 0.000 1.083 154 V CA -0.298 61.981 62.300 -0.035 0.000 0.993 154 V CB 0.318 32.110 31.823 -0.051 0.000 1.111 154 V HN 0.795 nan 8.190 nan 0.000 0.490 155 K N 6.643 127.056 120.400 0.023 0.000 2.044 155 K HA -0.119 4.202 4.320 0.001 0.000 0.210 155 K C -0.524 176.133 176.600 0.096 0.000 1.049 155 K CA 1.774 58.104 56.287 0.072 0.000 0.927 155 K CB -0.451 32.082 32.500 0.054 0.000 0.713 155 K HN 0.577 nan 8.250 nan 0.000 0.443 156 P HA 0.017 nan 4.420 nan 0.000 0.245 156 P C -0.301 177.005 177.300 0.010 0.000 1.212 156 P CA 0.838 63.961 63.100 0.038 0.000 0.774 156 P CB 0.398 32.111 31.700 0.021 0.000 0.999 157 A N -0.171 122.648 122.820 -0.002 0.000 2.594 157 A HA 0.433 4.754 4.320 0.001 0.000 0.287 157 A C 0.457 178.021 177.584 -0.033 0.000 1.227 157 A CA -0.236 51.767 52.037 -0.057 0.000 0.952 157 A CB 0.011 18.953 19.000 -0.097 0.000 1.161 157 A HN 0.091 nan 8.150 nan 0.000 0.524 158 V N -3.986 115.962 119.914 0.058 0.000 2.914 158 V HA 1.008 5.129 4.120 0.001 0.000 0.314 158 V C -0.395 175.792 176.094 0.154 0.000 1.084 158 V CA -0.513 61.860 62.300 0.123 0.000 0.963 158 V CB 1.234 33.170 31.823 0.189 0.000 1.025 158 V HN 1.063 nan 8.190 nan 0.000 0.432 159 A N 1.924 124.813 122.820 0.115 0.000 2.604 159 A HA 0.928 5.249 4.320 0.001 0.000 0.295 159 A C -0.680 176.924 177.584 0.033 0.000 1.067 159 A CA -0.017 52.002 52.037 -0.030 0.000 0.683 159 A CB 1.789 20.754 19.000 -0.060 0.000 1.281 159 A HN 1.738 nan 8.150 nan 0.000 0.407 160 S N -0.149 115.535 115.700 -0.026 0.000 2.632 160 S HA 0.568 5.038 4.470 0.001 0.000 0.289 160 S C 0.749 175.310 174.600 -0.065 0.000 1.115 160 S CA -0.154 58.061 58.200 0.025 0.000 0.889 160 S CB 1.385 64.677 63.200 0.153 0.000 1.116 160 S HN 1.205 nan 8.310 nan 0.000 0.486 161 I N 1.160 121.660 120.570 -0.116 0.000 2.493 161 I HA 0.140 4.311 4.170 0.001 0.000 0.254 161 I C -0.542 175.294 176.117 -0.468 0.000 1.160 161 I CA 0.598 61.695 61.300 -0.338 0.000 1.445 161 I CB 0.183 37.915 38.000 -0.448 0.000 1.086 161 I HN 0.589 nan 8.210 nan 0.000 0.433 162 W N 1.840 123.149 121.300 0.015 0.000 2.361 162 W HA 0.347 5.008 4.660 0.001 0.000 0.314 162 W C -1.472 175.076 176.519 0.048 0.000 1.041 162 W CA -1.883 55.475 57.345 0.022 0.000 1.241 162 W CB 0.398 29.868 29.460 0.017 0.000 1.279 162 W HN -0.142 nan 8.180 nan 0.000 0.436 163 P HA -0.227 nan 4.420 nan 0.000 0.216 163 P C 1.443 178.880 177.300 0.228 0.000 1.150 163 P CA 2.843 66.063 63.100 0.200 0.000 0.837 163 P CB 0.079 31.865 31.700 0.143 0.000 0.786 164 E N 0.557 120.883 120.200 0.209 0.000 2.106 164 E HA -0.212 4.138 4.350 0.001 0.000 0.192 164 E C 1.870 178.562 176.600 0.154 0.000 0.984 164 E CA 1.490 57.977 56.400 0.144 0.000 0.806 164 E CB -1.586 28.161 29.700 0.078 0.000 0.750 164 E HN 0.293 nan 8.360 nan 0.000 0.458 165 N N -0.322 118.491 118.700 0.187 0.000 2.171 165 N HA -0.062 4.679 4.740 0.001 0.000 0.184 165 N C 1.741 177.375 175.510 0.206 0.000 1.021 165 N CA 1.424 54.576 53.050 0.169 0.000 0.854 165 N CB -0.603 37.993 38.487 0.181 0.000 0.994 165 N HN 0.706 nan 8.380 nan 0.000 0.426 166 H N 1.041 120.184 119.070 0.122 0.000 2.319 166 H HA -0.012 4.545 4.556 0.001 0.000 0.299 166 H C 1.684 177.039 175.328 0.046 0.000 1.092 166 H CA 1.749 57.847 56.048 0.083 0.000 1.302 166 H CB 0.098 29.908 29.762 0.080 0.000 1.373 166 H HN 0.100 nan 8.280 nan 0.000 0.497 167 Q N -0.543 119.284 119.800 0.044 0.000 2.119 167 Q HA -0.132 4.208 4.340 0.001 0.000 0.201 167 Q C 2.352 178.305 176.000 -0.078 0.000 0.972 167 Q CA 1.309 57.084 55.803 -0.046 0.000 0.847 167 Q CB -0.679 28.087 28.738 0.047 0.000 0.903 167 Q HN 0.553 nan 8.270 nan 0.000 0.433 168 F N 1.392 121.271 119.950 -0.118 0.000 2.095 168 F HA -0.213 4.314 4.527 0.001 0.000 0.298 168 F C 2.145 177.796 175.800 -0.249 0.000 1.104 168 F CA 1.670 59.585 58.000 -0.141 0.000 1.232 168 F CB -0.336 38.595 39.000 -0.115 0.000 0.987 168 F HN 0.041 nan 8.300 nan 0.000 0.475 169 A N 0.954 123.641 122.820 -0.223 0.000 1.877 169 A HA -0.136 4.185 4.320 0.001 0.000 0.216 169 A C 2.322 179.177 177.584 -1.214 0.000 1.186 169 A CA 1.863 53.495 52.037 -0.676 0.000 0.620 169 A CB -1.278 17.476 19.000 -0.411 0.000 0.822 169 A HN 0.531 nan 8.150 nan 0.000 0.443 170 L N -0.709 120.091 121.223 -0.705 0.000 2.042 170 L HA -0.163 4.178 4.340 0.001 0.000 0.210 170 L C 2.853 179.518 176.870 -0.342 0.000 1.076 170 L CA 1.190 55.781 54.840 -0.416 0.000 0.749 170 L CB -0.882 41.008 42.059 -0.282 0.000 0.893 170 L HN 0.510 nan 8.230 nan 0.000 0.432 171 G N -1.372 107.200 108.800 -0.380 0.000 2.418 171 G HA2 -0.344 3.617 3.960 0.001 0.000 0.217 171 G HA3 -0.344 3.617 3.960 0.001 0.000 0.217 171 G C 1.339 176.011 174.900 -0.380 0.000 1.158 171 G CA 1.079 45.985 45.100 -0.323 0.000 0.771 171 G HN 0.413 nan 8.290 nan 0.000 0.545 172 H N -0.133 118.508 119.070 -0.714 0.000 2.321 172 H HA -0.044 4.513 4.556 0.001 0.000 0.300 172 H C 2.301 177.451 175.328 -0.297 0.000 1.087 172 H CA 1.716 57.390 56.048 -0.624 0.000 1.319 172 H CB -0.175 29.070 29.762 -0.862 0.000 1.379 172 H HN 0.293 nan 8.280 nan 0.000 0.501 173 F N 1.007 120.877 119.950 -0.134 0.000 2.095 173 F HA -0.137 4.391 4.527 0.002 0.000 0.298 173 F C 2.656 178.360 175.800 -0.161 0.000 1.104 173 F CA 1.617 59.547 58.000 -0.116 0.000 1.232 173 F CB -0.890 38.070 39.000 -0.067 0.000 0.987 173 F HN 0.186 nan 8.300 nan 0.000 0.475 174 K N -0.041 120.372 120.400 0.020 0.000 2.031 174 K HA -0.112 4.209 4.320 0.001 0.000 0.205 174 K C 1.775 178.316 176.600 -0.098 0.000 1.049 174 K CA 1.415 57.678 56.287 -0.040 0.000 0.939 174 K CB -0.055 32.412 32.500 -0.056 0.000 0.717 174 K HN 0.141 nan 8.250 nan 0.000 0.438 175 N N -0.591 118.012 118.700 -0.162 0.000 2.395 175 N HA -0.030 4.711 4.740 0.001 0.000 0.175 175 N C 1.209 176.582 175.510 -0.229 0.000 1.029 175 N CA 1.083 54.030 53.050 -0.172 0.000 0.897 175 N CB 0.398 38.783 38.487 -0.170 0.000 0.991 175 N HN 0.173 nan 8.380 nan 0.000 0.441 176 T N 0.544 114.875 114.554 -0.372 0.000 3.038 176 T HA 0.289 4.640 4.350 0.001 0.000 0.244 176 T C 1.865 176.257 174.700 -0.513 0.000 1.016 176 T CA 0.058 61.865 62.100 -0.489 0.000 1.098 176 T CB 0.502 68.861 68.868 -0.847 0.000 0.954 176 T HN 0.016 nan 8.240 nan 0.000 0.469 177 L N 0.596 121.560 121.223 -0.430 0.000 2.529 177 L HA 0.336 4.677 4.340 0.001 0.000 0.223 177 L C 1.791 178.636 176.870 -0.042 0.000 1.113 177 L CA 0.277 54.899 54.840 -0.362 0.000 0.861 177 L CB -0.385 41.597 42.059 -0.127 0.000 1.012 177 L HN 0.461 nan 8.230 nan 0.000 0.461 178 G N 1.204 109.974 108.800 -0.051 0.000 2.198 178 G HA2 -0.285 3.675 3.960 0.001 0.000 0.260 178 G HA3 -0.285 3.675 3.960 0.001 0.000 0.260 178 G C 0.409 175.325 174.900 0.027 0.000 1.025 178 G CA 0.224 45.330 45.100 0.009 0.000 0.769 178 G HN 0.515 nan 8.290 nan 0.000 0.507 179 A N -0.395 122.439 122.820 0.023 0.000 2.407 179 A HA 0.604 4.925 4.320 0.001 0.000 0.248 179 A C 0.732 178.308 177.584 -0.015 0.000 1.082 179 A CA 0.506 52.550 52.037 0.012 0.000 0.785 179 A CB 0.466 19.469 19.000 0.004 0.000 1.020 179 A HN 0.622 nan 8.150 nan 0.000 0.489 180 K N 2.445 122.826 120.400 -0.032 0.000 2.258 180 K HA 0.433 4.754 4.320 0.001 0.000 0.284 180 K C -1.040 175.517 176.600 -0.072 0.000 1.051 180 K CA -0.212 56.036 56.287 -0.065 0.000 0.923 180 K CB 0.229 32.692 32.500 -0.060 0.000 1.046 180 K HN 0.659 nan 8.250 nan 0.000 0.474 181 L N 5.839 127.006 121.223 -0.094 0.000 2.281 181 L HA 0.312 4.652 4.340 0.001 0.000 0.285 181 L C 0.049 176.858 176.870 -0.102 0.000 1.074 181 L CA -0.867 53.928 54.840 -0.076 0.000 0.817 181 L CB 0.985 43.007 42.059 -0.061 0.000 1.168 181 L HN 0.437 nan 8.230 nan 0.000 0.434 182 V N -0.738 119.136 119.914 -0.067 0.000 3.046 182 V HA 0.660 4.781 4.120 0.001 0.000 0.316 182 V C -0.602 175.473 176.094 -0.032 0.000 1.104 182 V CA -0.935 61.331 62.300 -0.057 0.000 1.006 182 V CB 2.075 33.870 31.823 -0.047 0.000 1.058 182 V HN 0.742 nan 8.190 nan 0.000 0.440 183 D N 1.059 121.448 120.400 -0.019 0.000 2.511 183 D HA 0.213 4.854 4.640 0.001 0.000 0.276 183 D C 1.025 177.318 176.300 -0.011 0.000 1.220 183 D CA 0.048 54.044 54.000 -0.006 0.000 1.077 183 D CB 0.298 41.103 40.800 0.008 0.000 1.126 183 D HN 0.731 nan 8.370 nan 0.000 0.583 184 E N -0.364 119.831 120.200 -0.008 0.000 2.409 184 E HA -0.159 4.191 4.350 0.001 0.000 0.198 184 E C 0.031 176.622 176.600 -0.014 0.000 1.024 184 E CA 0.543 56.933 56.400 -0.017 0.000 0.861 184 E CB -0.509 29.183 29.700 -0.013 0.000 0.788 184 E HN 0.360 nan 8.360 nan 0.000 0.521 185 N N 1.045 119.742 118.700 -0.004 0.000 2.270 185 N HA 0.141 4.882 4.740 0.001 0.000 0.198 185 N C 0.479 175.988 175.510 -0.002 0.000 1.117 185 N CA 0.036 53.086 53.050 0.000 0.000 0.845 185 N CB 0.457 38.950 38.487 0.010 0.000 0.980 185 N HN 0.147 nan 8.380 nan 0.000 0.486 186 L N -0.187 121.030 121.223 -0.010 0.000 4.001 186 L HA -0.249 4.092 4.340 0.001 0.000 0.413 186 L C -0.689 176.180 176.870 -0.002 0.000 1.185 186 L CA 0.452 55.284 54.840 -0.013 0.000 0.963 186 L CB -1.599 40.451 42.059 -0.016 0.000 1.976 186 L HN 0.190 nan 8.230 nan 0.000 0.939 187 N N 1.011 119.716 118.700 0.007 0.000 2.421 187 N HA 0.259 5.000 4.740 0.001 0.000 0.285 187 N C 0.126 175.641 175.510 0.008 0.000 1.027 187 N CA -0.372 52.695 53.050 0.028 0.000 0.918 187 N CB 1.474 39.991 38.487 0.050 0.000 1.152 187 N HN 0.227 nan 8.380 nan 0.000 0.485 188 E N 1.603 121.802 120.200 -0.001 0.000 2.437 188 E HA 0.030 4.381 4.350 0.001 0.000 0.263 188 E C -0.754 175.733 176.600 -0.189 0.000 1.030 188 E CA 0.038 56.349 56.400 -0.148 0.000 0.934 188 E CB 0.542 30.092 29.700 -0.250 0.000 0.943 188 E HN 0.382 nan 8.360 nan 0.000 0.444 189 L N 4.705 125.732 121.223 -0.325 0.000 2.313 189 L HA 0.418 4.759 4.340 0.001 0.000 0.283 189 L C -0.750 175.891 176.870 -0.382 0.000 1.013 189 L CA -0.603 54.117 54.840 -0.199 0.000 0.816 189 L CB 0.671 42.676 42.059 -0.089 0.000 1.236 189 L HN 0.526 nan 8.230 nan 0.000 0.419 190 F N 0.000 119.954 119.950 0.007 0.000 2.286 190 F HA 0.000 4.528 4.527 0.001 0.000 0.279 190 F CA 0.000 58.003 58.000 0.005 0.000 1.383 190 F CB 0.000 39.002 39.000 0.004 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574