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 3dnm_1_D DATA FIRST_RESID 15 DATA SEQUENCE KMDPRDFLQL LKINAEKAXX XLPLDQKRAG MEALCERFPR AEGVELTLTD DATA SEQUENCE LGGVPCIRQA TDGAGAAHIL YFHGGGYISG SPSTHLVLTT QLAKQSSATL DATA SEQUENCE WSLDYRLAPE NPFPAAVDDC VAAYRALLKT AGSADRIIIA GDSAGGGLTT DATA SEQUENCE ASMLKAKEDG LPMPAGLVML SPFVDLTLSR WSNSNLADRD FLAEPDTLGE DATA SEQUENCE MSELYVGGED RKNPLISPVY ADLSGLPEML IHVGSEEALL SDSTTLAERA DATA SEQUENCE GAAGVSVELK IWPDMPHVFQ MYGKFVNAAD ISIKEICHWI SARI 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.612 176.600 0.021 0.000 0.988 15 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 15 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 16 M N 2.991 122.605 119.600 0.024 0.000 2.284 16 M HA -0.025 4.455 4.480 -0.000 0.000 0.351 16 M C -0.372 175.993 176.300 0.108 0.000 1.443 16 M CA 0.316 55.658 55.300 0.071 0.000 1.031 16 M CB 0.211 32.875 32.600 0.107 0.000 1.893 16 M HN 0.441 nan 8.290 nan 0.000 0.456 17 D N 7.655 128.112 120.400 0.096 0.000 2.520 17 D HA 0.020 4.660 4.640 -0.000 0.000 0.243 17 D C -1.941 174.439 176.300 0.133 0.000 1.160 17 D CA -1.350 52.706 54.000 0.094 0.000 0.877 17 D CB 0.858 41.702 40.800 0.072 0.000 1.150 17 D HN 0.339 nan 8.370 nan 0.000 0.494 18 P HA -0.265 nan 4.420 nan 0.000 0.219 18 P C 1.440 178.811 177.300 0.119 0.000 1.158 18 P CA 1.256 64.440 63.100 0.140 0.000 0.895 18 P CB 0.118 31.863 31.700 0.075 0.000 0.792 19 R N -0.294 120.256 120.500 0.083 0.000 2.117 19 R HA -0.159 4.181 4.340 -0.000 0.000 0.243 19 R C 1.655 178.005 176.300 0.083 0.000 1.143 19 R CA 1.790 57.929 56.100 0.066 0.000 0.968 19 R CB -1.172 29.159 30.300 0.052 0.000 0.863 19 R HN 0.296 nan 8.270 nan 0.000 0.444 20 D N -0.364 120.105 120.400 0.114 0.000 2.085 20 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 20 D C 1.742 178.157 176.300 0.193 0.000 0.981 20 D CA 0.868 54.946 54.000 0.131 0.000 0.834 20 D CB -0.744 40.137 40.800 0.135 0.000 0.992 20 D HN 0.218 nan 8.370 nan 0.000 0.457 21 F N 1.569 121.564 119.950 0.076 0.000 2.176 21 F HA -0.273 4.254 4.527 -0.000 0.000 0.301 21 F C 2.092 177.907 175.800 0.025 0.000 1.071 21 F CA 0.844 58.891 58.000 0.078 0.000 1.289 21 F CB 0.034 39.089 39.000 0.092 0.000 1.028 21 F HN -0.092 nan 8.300 nan 0.000 0.494 22 L N -0.048 121.117 121.223 -0.097 0.000 2.027 22 L HA -0.222 4.118 4.340 -0.000 0.000 0.206 22 L C 2.504 179.355 176.870 -0.031 0.000 1.074 22 L CA 1.460 56.221 54.840 -0.131 0.000 0.745 22 L CB -0.870 41.192 42.059 0.004 0.000 0.898 22 L HN 0.178 nan 8.230 nan 0.000 0.433 23 Q N 0.565 120.356 119.800 -0.016 0.000 2.124 23 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 23 Q C 1.997 177.913 176.000 -0.140 0.000 0.977 23 Q CA 1.738 57.482 55.803 -0.098 0.000 0.850 23 Q CB -0.430 28.292 28.738 -0.028 0.000 0.901 23 Q HN 0.390 nan 8.270 nan 0.000 0.429 24 L N -0.336 120.871 121.223 -0.027 0.000 2.017 24 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 24 L C 1.921 178.751 176.870 -0.066 0.000 1.073 24 L CA 1.829 56.684 54.840 0.024 0.000 0.745 24 L CB -0.913 41.272 42.059 0.210 0.000 0.894 24 L HN 0.382 nan 8.230 nan 0.000 0.432 25 L N -0.295 120.841 121.223 -0.145 0.000 2.131 25 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 25 L C 2.704 179.389 176.870 -0.308 0.000 1.092 25 L CA 1.700 56.431 54.840 -0.182 0.000 0.759 25 L CB -0.586 41.316 42.059 -0.263 0.000 0.903 25 L HN 0.402 nan 8.230 nan 0.000 0.435 26 K N 0.688 120.682 120.400 -0.677 0.000 2.062 26 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 26 K C 2.082 178.340 176.600 -0.571 0.000 1.051 26 K CA 1.132 56.642 56.287 -1.295 0.000 0.941 26 K CB 0.014 31.678 32.500 -1.393 0.000 0.719 26 K HN 0.221 nan 8.250 nan 0.000 0.440 27 I N 1.427 121.803 120.570 -0.323 0.000 2.202 27 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 27 I C 1.614 177.660 176.117 -0.118 0.000 1.091 27 I CA 1.288 62.484 61.300 -0.174 0.000 1.368 27 I CB -0.546 37.396 38.000 -0.097 0.000 1.058 27 I HN 0.229 nan 8.210 nan 0.000 0.410 28 N N 1.359 120.006 118.700 -0.089 0.000 2.061 28 N HA -0.194 4.546 4.740 -0.000 0.000 0.193 28 N C 1.881 177.367 175.510 -0.040 0.000 1.030 28 N CA 1.805 54.834 53.050 -0.036 0.000 0.856 28 N CB -0.434 38.055 38.487 0.003 0.000 1.023 28 N HN 0.384 nan 8.380 nan 0.000 0.424 29 A N 0.993 123.771 122.820 -0.070 0.000 1.841 29 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 29 A C 2.119 179.677 177.584 -0.044 0.000 1.199 29 A CA 1.910 53.924 52.037 -0.037 0.000 0.621 29 A CB -1.069 17.916 19.000 -0.026 0.000 0.835 29 A HN 0.429 nan 8.150 nan 0.000 0.445 30 E N -0.296 119.852 120.200 -0.087 0.000 2.108 30 E HA -0.238 4.112 4.350 -0.000 0.000 0.203 30 E C 0.204 176.780 176.600 -0.039 0.000 1.022 30 E CA 1.601 57.961 56.400 -0.066 0.000 0.823 30 E CB -0.071 29.571 29.700 -0.097 0.000 0.744 30 E HN 0.305 nan 8.360 nan 0.000 0.456 31 K N 0.222 120.599 120.400 -0.039 0.000 2.222 31 K HA 0.396 4.716 4.320 -0.000 0.000 0.243 31 K C -1.080 175.514 176.600 -0.010 0.000 1.160 31 K CA 0.206 56.480 56.287 -0.022 0.000 1.090 31 K CB 1.205 33.691 32.500 -0.022 0.000 1.694 31 K HN 0.279 nan 8.250 nan 0.000 0.361 37 P HA 0.024 nan 4.420 nan 0.000 0.267 37 P C 0.484 177.807 177.300 0.039 0.000 1.195 37 P CA -0.130 62.990 63.100 0.033 0.000 0.773 37 P CB 0.479 32.196 31.700 0.028 0.000 0.837 38 L N 3.115 124.365 121.223 0.046 0.000 1.961 38 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 38 L C 1.775 178.673 176.870 0.046 0.000 1.072 38 L CA 2.307 57.179 54.840 0.054 0.000 0.749 38 L CB -1.419 40.678 42.059 0.065 0.000 0.889 38 L HN 0.476 nan 8.230 nan 0.000 0.432 39 D N -1.425 118.999 120.400 0.041 0.000 2.190 39 D HA -0.293 4.347 4.640 -0.000 0.000 0.200 39 D C 1.953 178.269 176.300 0.027 0.000 0.992 39 D CA 1.578 55.598 54.000 0.032 0.000 0.854 39 D CB -0.457 40.360 40.800 0.028 0.000 0.936 39 D HN 0.537 nan 8.370 nan 0.000 0.462 40 Q N 0.626 120.443 119.800 0.028 0.000 1.965 40 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 40 Q C 2.113 178.129 176.000 0.026 0.000 0.981 40 Q CA 1.623 57.440 55.803 0.024 0.000 0.834 40 Q CB 0.032 28.784 28.738 0.024 0.000 0.900 40 Q HN 0.215 nan 8.270 nan 0.000 0.426 41 K N -0.040 120.379 120.400 0.033 0.000 2.059 41 K HA -0.244 4.076 4.320 -0.000 0.000 0.212 41 K C 2.227 178.848 176.600 0.036 0.000 1.050 41 K CA 1.771 58.080 56.287 0.037 0.000 0.927 41 K CB -0.259 32.269 32.500 0.047 0.000 0.714 41 K HN 0.155 nan 8.250 nan 0.000 0.447 42 R N 0.417 120.939 120.500 0.036 0.000 2.103 42 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 42 R C 2.517 178.825 176.300 0.013 0.000 1.132 42 R CA 1.637 57.754 56.100 0.028 0.000 0.925 42 R CB -0.658 29.658 30.300 0.027 0.000 0.842 42 R HN 0.261 nan 8.270 nan 0.000 0.430 43 A N 0.747 123.574 122.820 0.011 0.000 1.917 43 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 43 A C 2.426 180.013 177.584 0.005 0.000 1.182 43 A CA 1.962 54.001 52.037 0.004 0.000 0.633 43 A CB -1.307 17.697 19.000 0.006 0.000 0.819 43 A HN 0.543 nan 8.150 nan 0.000 0.448 44 G N -0.930 107.877 108.800 0.013 0.000 2.422 44 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 44 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 44 G C 1.627 176.537 174.900 0.017 0.000 1.146 44 G CA 1.209 46.318 45.100 0.015 0.000 0.769 44 G HN 0.519 nan 8.290 nan 0.000 0.547 45 M N 0.055 119.667 119.600 0.019 0.000 2.099 45 M HA -0.038 4.442 4.480 -0.000 0.000 0.262 45 M C 2.510 178.812 176.300 0.003 0.000 1.067 45 M CA 1.428 56.741 55.300 0.021 0.000 1.124 45 M CB -0.142 32.470 32.600 0.021 0.000 1.353 45 M HN 0.092 nan 8.290 nan 0.000 0.410 46 E N 0.890 121.083 120.200 -0.012 0.000 2.065 46 E HA -0.244 4.106 4.350 -0.000 0.000 0.201 46 E C 1.988 178.581 176.600 -0.012 0.000 1.016 46 E CA 1.705 58.091 56.400 -0.023 0.000 0.818 46 E CB -0.826 28.859 29.700 -0.025 0.000 0.749 46 E HN 0.658 nan 8.360 nan 0.000 0.453 47 A N 1.626 124.441 122.820 -0.007 0.000 1.837 47 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 47 A C 2.350 179.926 177.584 -0.013 0.000 1.210 47 A CA 1.987 54.018 52.037 -0.009 0.000 0.632 47 A CB -1.103 17.893 19.000 -0.007 0.000 0.843 47 A HN 0.267 nan 8.150 nan 0.000 0.448 48 L N -0.486 120.734 121.223 -0.006 0.000 2.081 48 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 48 L C 2.391 179.255 176.870 -0.009 0.000 1.080 48 L CA 2.141 56.970 54.840 -0.017 0.000 0.754 48 L CB -0.714 41.355 42.059 0.015 0.000 0.893 48 L HN 0.513 nan 8.230 nan 0.000 0.433 49 C N -0.475 118.866 119.300 0.068 0.000 2.472 49 C HA -0.025 4.435 4.460 -0.000 0.000 0.278 49 C C 2.263 177.356 174.990 0.170 0.000 1.447 49 C CA 0.307 59.448 59.018 0.204 0.000 1.773 49 C CB -1.101 26.687 27.740 0.081 0.000 1.793 49 C HN 0.529 nan 8.230 nan 0.000 0.544 50 E N 0.004 120.229 120.200 0.041 0.000 2.489 50 E HA 0.019 4.369 4.350 -0.000 0.000 0.193 50 E C 1.554 178.142 176.600 -0.019 0.000 1.057 50 E CA 0.039 56.452 56.400 0.020 0.000 0.866 50 E CB 0.108 29.805 29.700 -0.006 0.000 0.916 50 E HN 0.485 nan 8.360 nan 0.000 0.500 51 R N 0.189 120.625 120.500 -0.106 0.000 2.319 51 R HA 0.104 4.444 4.340 -0.000 0.000 0.204 51 R C -0.258 175.871 176.300 -0.285 0.000 0.954 51 R CA 0.226 56.200 56.100 -0.210 0.000 1.066 51 R CB -0.198 29.922 30.300 -0.300 0.000 0.991 51 R HN 0.010 nan 8.270 nan 0.000 0.486 52 F N 2.633 122.575 119.950 -0.015 0.000 2.415 52 F HA 0.342 4.869 4.527 -0.000 0.000 0.348 52 F C -1.395 174.384 175.800 -0.035 0.000 1.119 52 F CA -2.972 55.017 58.000 -0.018 0.000 1.069 52 F CB 0.943 39.909 39.000 -0.056 0.000 1.124 52 F HN -0.094 nan 8.300 nan 0.000 0.472 53 P HA 0.167 nan 4.420 nan 0.000 0.271 53 P C -1.083 176.247 177.300 0.050 0.000 1.238 53 P CA -0.265 62.879 63.100 0.074 0.000 0.794 53 P CB 0.868 32.600 31.700 0.054 0.000 0.959 54 R N -0.188 120.320 120.500 0.014 0.000 2.538 54 R HA 0.541 4.881 4.340 -0.000 0.000 0.292 54 R C -0.512 175.778 176.300 -0.017 0.000 1.008 54 R CA -0.890 55.204 56.100 -0.010 0.000 0.896 54 R CB 1.904 32.194 30.300 -0.017 0.000 1.187 54 R HN 0.576 nan 8.270 nan 0.000 0.440 55 A N 2.605 125.410 122.820 -0.026 0.000 2.608 55 A HA -0.138 4.182 4.320 -0.000 0.000 0.246 55 A C 0.399 177.970 177.584 -0.022 0.000 0.998 55 A CA 0.649 52.672 52.037 -0.023 0.000 0.796 55 A CB 0.002 18.984 19.000 -0.030 0.000 0.895 55 A HN 0.670 nan 8.150 nan 0.000 0.508 56 E N 2.128 122.318 120.200 -0.017 0.000 2.289 56 E HA 0.398 4.748 4.350 -0.000 0.000 0.278 56 E C 1.140 177.730 176.600 -0.018 0.000 1.032 56 E CA 0.987 57.377 56.400 -0.017 0.000 0.854 56 E CB 0.695 30.387 29.700 -0.013 0.000 1.046 56 E HN 1.525 nan 8.360 nan 0.000 0.409 57 G N 3.142 111.930 108.800 -0.020 0.000 2.307 57 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.210 57 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.210 57 G C 0.147 175.030 174.900 -0.028 0.000 1.005 57 G CA -0.005 45.082 45.100 -0.021 0.000 0.634 57 G HN 0.649 nan 8.290 nan 0.000 0.496 58 V N 2.087 121.981 119.914 -0.032 0.000 2.470 58 V HA 0.620 4.740 4.120 -0.000 0.000 0.276 58 V C 0.414 176.479 176.094 -0.047 0.000 1.040 58 V CA 0.175 62.450 62.300 -0.042 0.000 1.008 58 V CB 1.274 33.069 31.823 -0.047 0.000 0.990 58 V HN 0.429 nan 8.190 nan 0.000 0.477 59 E N 5.475 125.643 120.200 -0.054 0.000 2.283 59 E HA 0.496 4.846 4.350 -0.000 0.000 0.278 59 E C -0.947 175.610 176.600 -0.071 0.000 1.027 59 E CA -0.393 55.974 56.400 -0.056 0.000 0.843 59 E CB 1.091 30.757 29.700 -0.056 0.000 1.062 59 E HN 0.763 nan 8.360 nan 0.000 0.401 60 L N 3.435 124.621 121.223 -0.062 0.000 2.307 60 L HA 0.512 4.852 4.340 -0.000 0.000 0.284 60 L C -0.486 176.344 176.870 -0.066 0.000 1.023 60 L CA -0.742 54.057 54.840 -0.067 0.000 0.810 60 L CB 1.892 43.919 42.059 -0.052 0.000 1.231 60 L HN 0.513 nan 8.230 nan 0.000 0.423 61 T N 3.868 118.374 114.554 -0.081 0.000 2.965 61 T HA 0.433 4.783 4.350 -0.000 0.000 0.306 61 T C -0.205 174.464 174.700 -0.053 0.000 0.991 61 T CA -0.535 61.523 62.100 -0.070 0.000 1.001 61 T CB 1.103 69.914 68.868 -0.095 0.000 0.984 61 T HN 0.316 nan 8.240 nan 0.000 0.446 62 L N 3.108 124.316 121.223 -0.026 0.000 2.361 62 L HA 0.606 4.946 4.340 -0.000 0.000 0.278 62 L C 0.851 177.727 176.870 0.011 0.000 1.113 62 L CA -0.148 54.691 54.840 -0.003 0.000 0.849 62 L CB 0.228 42.288 42.059 0.001 0.000 1.155 62 L HN 0.623 nan 8.230 nan 0.000 0.452 63 T N 1.203 115.779 114.554 0.037 0.000 2.606 63 T HA 0.503 4.853 4.350 -0.000 0.000 0.280 63 T C -2.020 172.747 174.700 0.111 0.000 1.074 63 T CA -0.232 61.908 62.100 0.067 0.000 1.140 63 T CB 1.726 70.635 68.868 0.068 0.000 1.631 63 T HN 0.897 nan 8.240 nan 0.000 0.464 64 D N -0.429 120.065 120.400 0.156 0.000 2.623 64 D HA 0.551 5.191 4.640 -0.000 0.000 0.241 64 D C -1.629 174.788 176.300 0.195 0.000 1.241 64 D CA -0.677 53.423 54.000 0.165 0.000 0.788 64 D CB 0.751 41.615 40.800 0.107 0.000 1.413 64 D HN 0.531 nan 8.370 nan 0.000 0.429 65 L N 0.980 122.298 121.223 0.159 0.000 2.376 65 L HA 0.628 4.968 4.340 -0.000 0.000 0.275 65 L C 0.968 177.868 176.870 0.049 0.000 0.987 65 L CA -0.542 54.343 54.840 0.075 0.000 0.828 65 L CB 1.849 43.932 42.059 0.041 0.000 1.249 65 L HN 1.005 nan 8.230 nan 0.000 0.409 66 G N 2.228 111.035 108.800 0.012 0.000 2.258 66 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.274 66 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.274 66 G C 0.943 175.862 174.900 0.031 0.000 1.021 66 G CA 0.715 45.823 45.100 0.012 0.000 0.798 66 G HN 1.379 nan 8.290 nan 0.000 0.507 67 G N -3.216 105.610 108.800 0.042 0.000 2.179 67 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.260 67 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.260 67 G C 0.364 175.300 174.900 0.059 0.000 0.977 67 G CA 0.547 45.675 45.100 0.045 0.000 0.641 67 G HN 1.668 nan 8.290 nan 0.000 0.533 68 V N 2.060 122.020 119.914 0.077 0.000 2.364 68 V HA 0.418 4.538 4.120 -0.000 0.000 0.272 68 V C -1.542 174.621 176.094 0.114 0.000 1.036 68 V CA -1.699 60.658 62.300 0.094 0.000 0.880 68 V CB 1.505 33.397 31.823 0.114 0.000 0.991 68 V HN 0.075 nan 8.190 nan 0.000 0.460 69 P HA 0.152 nan 4.420 nan 0.000 0.265 69 P C -0.483 176.892 177.300 0.125 0.000 1.187 69 P CA 0.191 63.346 63.100 0.093 0.000 0.766 69 P CB 0.249 31.986 31.700 0.062 0.000 0.820 70 C N 1.459 120.836 119.300 0.129 0.000 3.303 70 C HA 0.556 5.016 4.460 -0.000 0.000 0.340 70 C C -1.084 173.971 174.990 0.107 0.000 1.274 70 C CA -0.967 58.145 59.018 0.157 0.000 1.234 70 C CB 0.251 28.143 27.740 0.254 0.000 1.532 70 C HN 0.425 nan 8.230 nan 0.000 0.483 71 I N 2.498 123.119 120.570 0.085 0.000 2.337 71 I HA 0.394 4.564 4.170 -0.000 0.000 0.285 71 I C 0.652 176.752 176.117 -0.029 0.000 1.041 71 I CA -0.123 61.187 61.300 0.016 0.000 1.199 71 I CB 0.522 38.522 38.000 -0.001 0.000 1.370 71 I HN 0.702 nan 8.210 nan 0.000 0.470 72 R N 6.146 126.572 120.500 -0.124 0.000 2.491 72 R HA 0.272 4.612 4.340 -0.000 0.000 0.283 72 R C -0.756 175.396 176.300 -0.247 0.000 1.072 72 R CA 0.083 55.981 56.100 -0.336 0.000 1.048 72 R CB 0.685 30.613 30.300 -0.620 0.000 0.983 72 R HN 0.599 nan 8.270 nan 0.000 0.450 73 Q N 1.945 121.600 119.800 -0.241 0.000 2.359 73 Q HA 0.735 5.075 4.340 -0.000 0.000 0.274 73 Q C -1.680 174.232 176.000 -0.147 0.000 1.074 73 Q CA -1.088 54.622 55.803 -0.155 0.000 0.810 73 Q CB 2.496 31.171 28.738 -0.104 0.000 1.342 73 Q HN 0.713 nan 8.270 nan 0.000 0.427 74 A N 0.745 123.498 122.820 -0.111 0.000 2.590 74 A HA 0.614 4.934 4.320 -0.000 0.000 0.296 74 A C -0.614 176.933 177.584 -0.062 0.000 1.050 74 A CA -0.759 51.227 52.037 -0.085 0.000 0.697 74 A CB 1.109 20.048 19.000 -0.101 0.000 1.277 74 A HN 0.677 nan 8.150 nan 0.000 0.411 75 T N -0.587 113.940 114.554 -0.045 0.000 2.904 75 T HA 0.498 4.848 4.350 -0.000 0.000 0.290 75 T C 0.078 174.759 174.700 -0.031 0.000 1.018 75 T CA -0.143 61.937 62.100 -0.034 0.000 1.075 75 T CB 0.823 69.677 68.868 -0.023 0.000 0.986 75 T HN 0.726 nan 8.240 nan 0.000 0.523 76 D N 1.248 121.633 120.400 -0.025 0.000 2.531 76 D HA 0.254 4.894 4.640 -0.000 0.000 0.239 76 D C 1.161 177.451 176.300 -0.017 0.000 1.144 76 D CA 1.622 55.609 54.000 -0.021 0.000 0.869 76 D CB -0.526 40.264 40.800 -0.017 0.000 1.160 76 D HN 1.197 nan 8.370 nan 0.000 0.484 77 G N 2.759 111.549 108.800 -0.016 0.000 2.487 77 G HA2 0.243 4.203 3.960 -0.000 0.000 0.243 77 G HA3 0.243 4.203 3.960 -0.000 0.000 0.243 77 G C -0.163 174.728 174.900 -0.015 0.000 0.918 77 G CA 0.165 45.258 45.100 -0.013 0.000 1.260 77 G HN 0.794 nan 8.290 nan 0.000 0.408 78 A N 1.570 124.378 122.820 -0.020 0.000 2.430 78 A HA 1.055 5.375 4.320 -0.000 0.000 0.300 78 A C 1.043 178.609 177.584 -0.030 0.000 1.124 78 A CA 0.435 52.457 52.037 -0.025 0.000 0.766 78 A CB 1.294 20.272 19.000 -0.036 0.000 1.328 78 A HN 2.093 nan 8.150 nan 0.000 0.424 79 G N -0.734 108.044 108.800 -0.036 0.000 2.466 79 G HA2 0.475 4.435 3.960 -0.000 0.000 0.279 79 G HA3 0.475 4.435 3.960 -0.000 0.000 0.279 79 G C 0.670 175.527 174.900 -0.072 0.000 1.410 79 G CA 0.328 45.403 45.100 -0.042 0.000 1.065 79 G HN 1.735 nan 8.290 nan 0.000 0.547 80 A N -1.041 121.734 122.820 -0.075 0.000 2.610 80 A HA 0.707 5.027 4.320 -0.000 0.000 0.286 80 A C 0.773 178.245 177.584 -0.186 0.000 1.306 80 A CA 0.624 52.600 52.037 -0.102 0.000 0.942 80 A CB -0.444 18.549 19.000 -0.012 0.000 1.112 80 A HN 1.261 nan 8.150 nan 0.000 0.527 81 A N 0.691 123.381 122.820 -0.217 0.000 2.305 81 A HA 0.666 4.986 4.320 -0.000 0.000 0.322 81 A C -0.500 176.925 177.584 -0.265 0.000 1.187 81 A CA -0.401 51.541 52.037 -0.158 0.000 0.825 81 A CB 0.431 19.399 19.000 -0.054 0.000 1.164 81 A HN 0.514 nan 8.150 nan 0.000 0.498 82 H N 1.635 120.790 119.070 0.143 0.000 2.495 82 H HA 0.479 5.035 4.556 -0.000 0.000 0.348 82 H C -1.051 174.386 175.328 0.181 0.000 1.113 82 H CA -0.383 55.804 56.048 0.231 0.000 1.195 82 H CB 1.723 31.601 29.762 0.193 0.000 1.521 82 H HN 0.517 nan 8.280 nan 0.000 0.509 83 I N 4.178 124.967 120.570 0.365 0.000 2.437 83 I HA 0.013 4.183 4.170 -0.000 0.000 0.279 83 I C -0.414 175.850 176.117 0.246 0.000 1.028 83 I CA -0.750 60.690 61.300 0.233 0.000 1.142 83 I CB 1.412 39.525 38.000 0.188 0.000 1.266 83 I HN 0.132 nan 8.210 nan 0.000 0.461 84 L N 8.009 129.292 121.223 0.100 0.000 2.385 84 L HA 0.228 4.568 4.340 -0.000 0.000 0.281 84 L C -0.993 175.715 176.870 -0.270 0.000 1.106 84 L CA 0.310 55.151 54.840 0.002 0.000 0.856 84 L CB -0.143 41.881 42.059 -0.060 0.000 1.186 84 L HN 0.354 nan 8.230 nan 0.000 0.453 85 Y N 5.495 125.671 120.300 -0.206 0.000 2.360 85 Y HA 0.589 5.138 4.550 -0.000 0.000 0.337 85 Y C -1.101 174.711 175.900 -0.147 0.000 1.039 85 Y CA -0.866 57.071 58.100 -0.271 0.000 1.109 85 Y CB 1.071 39.493 38.460 -0.063 0.000 1.201 85 Y HN 0.454 nan 8.280 nan 0.000 0.458 86 F N 5.498 125.354 119.950 -0.157 0.000 2.403 86 F HA 0.248 4.775 4.527 -0.000 0.000 0.355 86 F C 0.407 176.218 175.800 0.019 0.000 1.119 86 F CA -1.353 56.662 58.000 0.024 0.000 1.007 86 F CB 0.190 39.072 39.000 -0.197 0.000 1.194 86 F HN 0.553 nan 8.300 nan 0.000 0.443 87 H N 0.652 120.038 119.070 0.527 0.000 2.836 87 H HA 0.458 5.014 4.556 -0.000 0.000 0.368 87 H C 0.133 175.500 175.328 0.065 0.000 1.164 87 H CA -0.021 56.150 56.048 0.205 0.000 1.425 87 H CB 0.788 30.698 29.762 0.246 0.000 1.414 87 H HN 0.690 nan 8.280 nan 0.000 0.614 88 G N -1.565 107.111 108.800 -0.207 0.000 2.535 88 G HA2 0.469 4.429 3.960 -0.000 0.000 0.303 88 G HA3 0.469 4.429 3.960 -0.000 0.000 0.303 88 G C 0.213 175.321 174.900 0.346 0.000 1.237 88 G CA -0.652 44.445 45.100 -0.005 0.000 0.986 88 G HN 1.140 nan 8.290 nan 0.000 0.494 89 G N -2.237 106.704 108.800 0.235 0.000 2.500 89 G HA2 0.432 4.392 3.960 -0.000 0.000 0.227 89 G HA3 0.432 4.392 3.960 -0.000 0.000 0.227 89 G C 0.909 175.934 174.900 0.209 0.000 1.157 89 G CA 0.605 45.870 45.100 0.274 0.000 0.945 89 G HN 2.190 nan 8.290 nan 0.000 0.518 90 G N -0.143 108.789 108.800 0.219 0.000 2.309 90 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.286 90 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.286 90 G C 0.947 176.028 174.900 0.302 0.000 1.002 90 G CA 1.468 46.773 45.100 0.342 0.000 0.786 90 G HN 1.918 nan 8.290 nan 0.000 0.511 91 Y N -3.460 116.856 120.300 0.027 0.000 4.897 91 Y HA -0.402 4.148 4.550 -0.000 0.000 0.263 91 Y C 2.140 178.068 175.900 0.046 0.000 0.945 91 Y CA 2.134 60.152 58.100 -0.137 0.000 1.858 91 Y CB -1.813 36.174 38.460 -0.789 0.000 1.296 91 Y HN 0.714 nan 8.280 nan 0.000 0.490 92 I N -3.278 117.436 120.570 0.241 0.000 3.718 92 I HA 0.229 4.399 4.170 -0.000 0.000 0.297 92 I C 1.395 177.615 176.117 0.172 0.000 1.220 92 I CA 0.639 62.063 61.300 0.207 0.000 1.381 92 I CB 0.251 38.365 38.000 0.191 0.000 1.238 92 I HN 0.100 nan 8.210 nan 0.000 0.448 93 S N 0.865 116.673 115.700 0.181 0.000 2.816 93 S HA 0.788 5.258 4.470 -0.000 0.000 0.253 93 S C 0.731 175.433 174.600 0.171 0.000 1.055 93 S CA -0.063 58.222 58.200 0.142 0.000 1.032 93 S CB 0.211 63.483 63.200 0.119 0.000 1.270 93 S HN 0.884 nan 8.310 nan 0.000 0.587 94 G N 0.188 109.043 108.800 0.092 0.000 2.901 94 G HA2 0.249 4.209 3.960 -0.000 0.000 0.654 94 G HA3 0.249 4.209 3.960 -0.000 0.000 0.654 94 G C -0.196 174.421 174.900 -0.470 0.000 1.550 94 G CA 0.028 45.123 45.100 -0.009 0.000 0.978 94 G HN 2.139 nan 8.290 nan 0.000 0.566 95 S N 0.320 115.587 115.700 -0.722 0.000 2.565 95 S HA 0.761 5.231 4.470 -0.000 0.000 0.269 95 S C -2.086 172.232 174.600 -0.470 0.000 1.153 95 S CA -0.345 57.407 58.200 -0.747 0.000 0.835 95 S CB 2.107 65.122 63.200 -0.308 0.000 1.122 95 S HN 0.411 nan 8.310 nan 0.000 0.462 96 P HA -0.061 nan 4.420 nan 0.000 0.220 96 P C 1.177 178.457 177.300 -0.034 0.000 1.144 96 P CA 1.459 64.555 63.100 -0.007 0.000 0.800 96 P CB 0.015 31.744 31.700 0.048 0.000 0.772 97 S N -1.071 114.581 115.700 -0.081 0.000 2.348 97 S HA -0.119 4.351 4.470 -0.000 0.000 0.219 97 S C 2.031 176.578 174.600 -0.088 0.000 1.033 97 S CA 1.859 60.018 58.200 -0.069 0.000 0.974 97 S CB -1.550 61.611 63.200 -0.065 0.000 0.868 97 S HN 0.347 nan 8.310 nan 0.000 0.459 98 T N 0.873 115.347 114.554 -0.134 0.000 2.680 98 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 98 T C 1.148 175.670 174.700 -0.298 0.000 1.033 98 T CA 1.549 63.527 62.100 -0.203 0.000 1.152 98 T CB -0.825 67.879 68.868 -0.272 0.000 0.859 98 T HN 0.443 nan 8.240 nan 0.000 0.452 99 H N 0.924 119.933 119.070 -0.101 0.000 2.645 99 H HA 0.378 4.934 4.556 -0.000 0.000 0.300 99 H C 1.639 176.852 175.328 -0.192 0.000 1.065 99 H CA -0.139 55.827 56.048 -0.137 0.000 1.173 99 H CB -0.219 29.500 29.762 -0.071 0.000 1.383 99 H HN 0.387 nan 8.280 nan 0.000 0.566 100 L N -0.389 120.779 121.223 -0.091 0.000 2.156 100 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 100 L C 2.354 179.153 176.870 -0.118 0.000 1.095 100 L CA 0.389 55.171 54.840 -0.097 0.000 0.770 100 L CB -0.197 41.823 42.059 -0.065 0.000 0.914 100 L HN 0.114 nan 8.230 nan 0.000 0.439 101 V N 0.114 119.944 119.914 -0.141 0.000 2.278 101 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 101 V C 2.297 178.283 176.094 -0.181 0.000 1.062 101 V CA 2.211 64.406 62.300 -0.174 0.000 1.038 101 V CB -0.638 30.957 31.823 -0.379 0.000 0.646 101 V HN 0.399 nan 8.190 nan 0.000 0.447 102 L N 0.710 121.814 121.223 -0.199 0.000 2.130 102 L HA -0.015 4.325 4.340 -0.000 0.000 0.200 102 L C 2.712 179.449 176.870 -0.220 0.000 1.075 102 L CA 2.598 57.321 54.840 -0.195 0.000 0.768 102 L CB -1.277 40.678 42.059 -0.174 0.000 0.933 102 L HN 0.541 nan 8.230 nan 0.000 0.451 103 T N -2.646 111.720 114.554 -0.313 0.000 2.684 103 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 103 T C 1.944 176.535 174.700 -0.182 0.000 1.036 103 T CA 2.476 64.362 62.100 -0.356 0.000 1.148 103 T CB -1.695 66.928 68.868 -0.408 0.000 0.863 103 T HN 0.604 nan 8.240 nan 0.000 0.436 104 T N -0.119 114.354 114.554 -0.136 0.000 2.746 104 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 104 T C 2.177 176.835 174.700 -0.071 0.000 1.039 104 T CA 1.159 63.205 62.100 -0.089 0.000 1.142 104 T CB -0.659 68.166 68.868 -0.071 0.000 0.866 104 T HN 0.231 nan 8.240 nan 0.000 0.444 105 Q N 0.855 120.609 119.800 -0.077 0.000 2.197 105 Q HA 0.015 4.355 4.340 -0.000 0.000 0.207 105 Q C 2.381 178.358 176.000 -0.038 0.000 0.984 105 Q CA 1.128 56.899 55.803 -0.054 0.000 0.869 105 Q CB -0.524 28.175 28.738 -0.065 0.000 0.906 105 Q HN 0.606 nan 8.270 nan 0.000 0.426 106 L N -0.571 120.621 121.223 -0.051 0.000 1.982 106 L HA -0.146 4.193 4.340 -0.000 0.000 0.206 106 L C 2.464 179.334 176.870 -0.001 0.000 1.078 106 L CA 1.060 55.891 54.840 -0.015 0.000 0.749 106 L CB -0.897 41.155 42.059 -0.011 0.000 0.894 106 L HN 0.112 nan 8.230 nan 0.000 0.436 107 A N 0.334 123.145 122.820 -0.015 0.000 1.940 107 A HA -0.357 3.963 4.320 -0.000 0.000 0.221 107 A C 2.211 179.789 177.584 -0.010 0.000 1.190 107 A CA 2.591 54.621 52.037 -0.011 0.000 0.647 107 A CB -0.630 18.349 19.000 -0.035 0.000 0.821 107 A HN 0.344 nan 8.150 nan 0.000 0.457 108 K N -0.410 119.981 120.400 -0.016 0.000 1.971 108 K HA -0.183 4.137 4.320 -0.000 0.000 0.221 108 K C 1.903 178.507 176.600 0.007 0.000 1.050 108 K CA 2.095 58.377 56.287 -0.009 0.000 0.967 108 K CB -0.466 32.027 32.500 -0.012 0.000 0.733 108 K HN 0.408 nan 8.250 nan 0.000 0.445 109 Q N 0.125 119.935 119.800 0.016 0.000 2.561 109 Q HA -0.046 4.294 4.340 -0.000 0.000 0.217 109 Q C 1.235 177.265 176.000 0.050 0.000 0.980 109 Q CA 1.329 57.153 55.803 0.036 0.000 0.927 109 Q CB -0.013 28.752 28.738 0.045 0.000 0.980 109 Q HN 0.575 nan 8.270 nan 0.000 0.525 110 S N -2.937 112.786 115.700 0.039 0.000 2.733 110 S HA 0.129 4.599 4.470 -0.000 0.000 0.247 110 S C 0.661 175.277 174.600 0.025 0.000 1.043 110 S CA 0.142 58.369 58.200 0.046 0.000 1.066 110 S CB 0.549 63.783 63.200 0.056 0.000 1.045 110 S HN 0.082 nan 8.310 nan 0.000 0.586 111 S N 0.727 116.435 115.700 0.012 0.000 3.473 111 S HA -0.137 4.333 4.470 -0.000 0.000 0.339 111 S C 0.334 174.924 174.600 -0.017 0.000 1.148 111 S CA 0.746 58.944 58.200 -0.003 0.000 0.969 111 S CB -2.110 61.090 63.200 0.001 0.000 0.936 111 S HN 1.375 nan 8.310 nan 0.000 0.530 112 A N 1.091 123.904 122.820 -0.010 0.000 2.337 112 A HA 0.748 5.068 4.320 -0.000 0.000 0.331 112 A C 0.417 177.992 177.584 -0.016 0.000 1.137 112 A CA -0.000 52.023 52.037 -0.023 0.000 0.807 112 A CB 0.926 19.934 19.000 0.014 0.000 1.250 112 A HN 0.743 nan 8.150 nan 0.000 0.468 113 T N 0.622 115.160 114.554 -0.028 0.000 2.737 113 T HA 0.453 4.803 4.350 -0.000 0.000 0.296 113 T C -0.205 174.554 174.700 0.097 0.000 0.922 113 T CA -0.229 61.861 62.100 -0.017 0.000 1.079 113 T CB -0.117 68.751 68.868 -0.001 0.000 0.892 113 T HN 0.618 nan 8.240 nan 0.000 0.514 114 L N 5.219 126.446 121.223 0.006 0.000 2.265 114 L HA 0.552 4.892 4.340 -0.000 0.000 0.288 114 L C -1.155 175.744 176.870 0.049 0.000 1.058 114 L CA -1.095 53.814 54.840 0.115 0.000 0.809 114 L CB 0.365 42.455 42.059 0.052 0.000 1.179 114 L HN 0.769 nan 8.230 nan 0.000 0.429 115 W N 4.276 125.642 121.300 0.110 0.000 2.295 115 W HA 0.315 4.975 4.660 -0.000 0.000 0.333 115 W C 0.399 176.999 176.519 0.135 0.000 0.990 115 W CA -0.579 56.831 57.345 0.108 0.000 1.453 115 W CB 1.177 30.700 29.460 0.105 0.000 1.263 115 W HN 0.395 nan 8.180 nan 0.000 0.380 116 S N 4.274 120.140 115.700 0.277 0.000 2.416 116 S HA 0.246 4.716 4.470 -0.000 0.000 0.302 116 S C -0.122 174.676 174.600 0.329 0.000 1.120 116 S CA -0.593 57.778 58.200 0.285 0.000 1.067 116 S CB -0.430 62.858 63.200 0.147 0.000 1.057 116 S HN 0.379 nan 8.310 nan 0.000 0.518 117 L N 4.461 125.948 121.223 0.441 0.000 2.452 117 L HA 0.377 4.717 4.340 -0.000 0.000 0.267 117 L C 0.287 177.386 176.870 0.382 0.000 1.188 117 L CA 0.564 55.664 54.840 0.434 0.000 0.821 117 L CB 0.812 43.212 42.059 0.567 0.000 1.102 117 L HN 0.525 nan 8.230 nan 0.000 0.470 118 D N 2.957 123.503 120.400 0.244 0.000 2.462 118 D HA 0.146 4.786 4.640 -0.000 0.000 0.249 118 D C -1.079 175.268 176.300 0.078 0.000 1.117 118 D CA -0.361 53.696 54.000 0.096 0.000 0.900 118 D CB 0.228 41.058 40.800 0.051 0.000 1.039 118 D HN 0.358 nan 8.370 nan 0.000 0.516 119 Y N 0.656 121.043 120.300 0.145 0.000 2.316 119 Y HA 0.548 5.098 4.550 -0.000 0.000 0.324 119 Y C 0.574 176.523 175.900 0.081 0.000 1.267 119 Y CA -1.228 56.904 58.100 0.053 0.000 1.311 119 Y CB 0.416 38.837 38.460 -0.064 0.000 1.267 119 Y HN -0.036 nan 8.280 nan 0.000 0.516 120 R N 2.095 122.724 120.500 0.216 0.000 2.484 120 R HA 0.230 4.570 4.340 -0.000 0.000 0.293 120 R C -0.524 175.910 176.300 0.222 0.000 1.023 120 R CA 0.031 56.222 56.100 0.153 0.000 1.037 120 R CB -0.054 30.320 30.300 0.123 0.000 0.951 120 R HN 0.660 nan 8.270 nan 0.000 0.418 121 L N 1.873 123.185 121.223 0.149 0.000 2.466 121 L HA 0.460 4.800 4.340 -0.000 0.000 0.257 121 L C 0.616 177.604 176.870 0.196 0.000 1.189 121 L CA -0.479 54.473 54.840 0.186 0.000 0.813 121 L CB 0.800 42.932 42.059 0.120 0.000 1.118 121 L HN 0.665 nan 8.230 nan 0.000 0.471 122 A N 1.501 124.457 122.820 0.227 0.000 2.350 122 A HA 0.674 4.994 4.320 -0.000 0.000 0.318 122 A C -2.116 175.579 177.584 0.186 0.000 1.132 122 A CA -1.322 50.853 52.037 0.230 0.000 0.811 122 A CB 1.140 20.351 19.000 0.352 0.000 1.313 122 A HN 0.575 nan 8.150 nan 0.000 0.454 123 P HA -0.006 nan 4.420 nan 0.000 0.249 123 P C 0.402 177.767 177.300 0.109 0.000 1.229 123 P CA 0.499 63.682 63.100 0.139 0.000 0.788 123 P CB 0.376 32.142 31.700 0.111 0.000 1.072 124 E N 1.000 121.259 120.200 0.100 0.000 2.150 124 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 124 E C 0.055 176.703 176.600 0.081 0.000 0.985 124 E CA 0.840 57.287 56.400 0.078 0.000 0.814 124 E CB -1.085 28.655 29.700 0.067 0.000 0.752 124 E HN 0.437 nan 8.360 nan 0.000 0.466 125 N N 2.401 121.163 118.700 0.105 0.000 2.626 125 N HA 0.276 5.016 4.740 -0.000 0.000 0.242 125 N C -2.775 172.819 175.510 0.140 0.000 1.005 125 N CA -1.464 51.648 53.050 0.105 0.000 0.905 125 N CB 1.750 40.301 38.487 0.108 0.000 1.128 125 N HN -0.080 nan 8.380 nan 0.000 0.512 126 P HA 0.070 nan 4.420 nan 0.000 0.274 126 P C -0.451 176.929 177.300 0.133 0.000 1.231 126 P CA -0.506 62.672 63.100 0.130 0.000 0.790 126 P CB 0.514 32.263 31.700 0.082 0.000 0.951 127 F N 4.401 124.340 119.950 -0.018 0.000 2.629 127 F HA 0.097 4.623 4.527 -0.000 0.000 0.377 127 F C -1.499 174.268 175.800 -0.055 0.000 1.101 127 F CA -0.988 56.972 58.000 -0.066 0.000 1.301 127 F CB 0.056 38.871 39.000 -0.308 0.000 1.062 127 F HN 0.268 nan 8.300 nan 0.000 0.583 128 P HA 0.236 nan 4.420 nan 0.000 0.209 128 P C -0.284 176.801 177.300 -0.358 0.000 1.843 128 P CA 0.107 62.584 63.100 -1.038 0.000 0.985 128 P CB 0.536 31.539 31.700 -1.162 0.000 1.904 129 A N 2.460 125.205 122.820 -0.125 0.000 1.825 129 A HA 0.037 4.357 4.320 -0.000 0.000 0.214 129 A C 2.276 179.857 177.584 -0.004 0.000 1.206 129 A CA 1.657 53.682 52.037 -0.020 0.000 0.609 129 A CB -1.347 17.697 19.000 0.074 0.000 0.851 129 A HN 0.338 nan 8.150 nan 0.000 0.445 130 A N -0.561 122.293 122.820 0.057 0.000 1.883 130 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 130 A C 2.248 179.731 177.584 -0.170 0.000 1.186 130 A CA 2.065 54.093 52.037 -0.014 0.000 0.624 130 A CB -1.234 17.700 19.000 -0.110 0.000 0.822 130 A HN 0.462 nan 8.150 nan 0.000 0.444 131 V N 0.764 120.586 119.914 -0.152 0.000 2.252 131 V HA -0.339 3.781 4.120 -0.000 0.000 0.249 131 V C 2.294 178.292 176.094 -0.160 0.000 1.056 131 V CA 2.504 64.697 62.300 -0.178 0.000 1.022 131 V CB -0.986 30.743 31.823 -0.156 0.000 0.641 131 V HN 0.528 nan 8.190 nan 0.000 0.445 132 D N -0.026 120.286 120.400 -0.147 0.000 2.133 132 D HA -0.192 4.448 4.640 -0.000 0.000 0.192 132 D C 1.978 178.245 176.300 -0.056 0.000 1.001 132 D CA 1.705 55.646 54.000 -0.098 0.000 0.844 132 D CB -0.459 40.285 40.800 -0.095 0.000 0.944 132 D HN 0.474 nan 8.370 nan 0.000 0.447 133 D N -0.186 120.188 120.400 -0.044 0.000 2.117 133 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 133 D C 2.334 178.629 176.300 -0.007 0.000 0.987 133 D CA 0.601 54.603 54.000 0.003 0.000 0.829 133 D CB -0.475 40.361 40.800 0.061 0.000 0.961 133 D HN 0.246 nan 8.370 nan 0.000 0.460 134 C N 0.552 119.769 119.300 -0.138 0.000 2.413 134 C HA -0.100 4.360 4.460 -0.000 0.000 0.276 134 C C 3.004 178.031 174.990 0.061 0.000 1.236 134 C CA 0.249 59.159 59.018 -0.179 0.000 1.735 134 C CB -0.912 26.411 27.740 -0.696 0.000 2.031 134 C HN 0.172 nan 8.230 nan 0.000 0.474 135 V N 1.655 121.576 119.914 0.012 0.000 2.287 135 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 135 V C 2.752 178.914 176.094 0.113 0.000 1.053 135 V CA 2.244 64.594 62.300 0.084 0.000 1.027 135 V CB -1.457 30.382 31.823 0.028 0.000 0.646 135 V HN 0.609 nan 8.190 nan 0.000 0.447 136 A N 0.237 123.092 122.820 0.057 0.000 1.892 136 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 136 A C 2.417 180.033 177.584 0.053 0.000 1.188 136 A CA 2.645 54.709 52.037 0.044 0.000 0.631 136 A CB -0.914 18.104 19.000 0.031 0.000 0.822 136 A HN 0.626 nan 8.150 nan 0.000 0.447 137 A N -2.122 120.754 122.820 0.094 0.000 1.929 137 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 137 A C 2.126 179.738 177.584 0.046 0.000 1.176 137 A CA 1.457 53.543 52.037 0.081 0.000 0.628 137 A CB -0.736 18.364 19.000 0.168 0.000 0.816 137 A HN 0.750 nan 8.150 nan 0.000 0.444 138 Y N 0.095 120.395 120.300 0.001 0.000 2.181 138 Y HA -0.217 4.333 4.550 -0.000 0.000 0.288 138 Y C 2.602 178.455 175.900 -0.078 0.000 1.146 138 Y CA 2.056 60.134 58.100 -0.036 0.000 1.164 138 Y CB -0.175 38.298 38.460 0.021 0.000 0.982 138 Y HN 0.267 nan 8.280 nan 0.000 0.515 139 R N 0.252 120.697 120.500 -0.092 0.000 2.083 139 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 139 R C 2.391 178.559 176.300 -0.219 0.000 1.137 139 R CA 1.418 57.414 56.100 -0.173 0.000 0.951 139 R CB -0.610 29.660 30.300 -0.048 0.000 0.851 139 R HN 0.472 nan 8.270 nan 0.000 0.434 140 A N 0.761 123.481 122.820 -0.166 0.000 1.933 140 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 140 A C 1.983 179.382 177.584 -0.308 0.000 1.175 140 A CA 1.133 53.061 52.037 -0.183 0.000 0.628 140 A CB -0.472 18.454 19.000 -0.123 0.000 0.814 140 A HN 0.367 nan 8.150 nan 0.000 0.444 141 L N -0.501 120.478 121.223 -0.407 0.000 2.156 141 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 141 L C 2.105 178.672 176.870 -0.505 0.000 1.095 141 L CA 1.237 55.720 54.840 -0.595 0.000 0.770 141 L CB -0.415 41.272 42.059 -0.619 0.000 0.914 141 L HN 0.380 nan 8.230 nan 0.000 0.439 142 L N -0.791 120.129 121.223 -0.505 0.000 2.131 142 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 142 L C 2.375 179.082 176.870 -0.272 0.000 1.092 142 L CA 1.304 55.883 54.840 -0.434 0.000 0.759 142 L CB -0.404 41.356 42.059 -0.497 0.000 0.903 142 L HN 0.298 nan 8.230 nan 0.000 0.435 143 K N -1.147 119.105 120.400 -0.246 0.000 2.167 143 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 143 K C 1.999 178.506 176.600 -0.156 0.000 1.052 143 K CA 1.266 57.454 56.287 -0.165 0.000 0.956 143 K CB -0.066 32.354 32.500 -0.134 0.000 0.735 143 K HN 0.228 nan 8.250 nan 0.000 0.451 144 T N 1.178 115.593 114.554 -0.231 0.000 2.732 144 T HA -0.067 4.283 4.350 -0.000 0.000 0.261 144 T C 2.010 176.613 174.700 -0.160 0.000 1.040 144 T CA 1.379 63.353 62.100 -0.210 0.000 1.145 144 T CB -0.143 68.497 68.868 -0.380 0.000 0.866 144 T HN 0.272 nan 8.240 nan 0.000 0.427 145 A N 0.528 123.205 122.820 -0.238 0.000 2.167 145 A HA 0.457 4.777 4.320 -0.000 0.000 0.214 145 A C 1.945 179.516 177.584 -0.021 0.000 1.151 145 A CA 0.907 52.917 52.037 -0.046 0.000 0.735 145 A CB -1.043 17.971 19.000 0.023 0.000 0.802 145 A HN 0.742 nan 8.150 nan 0.000 0.467 146 G N -0.995 107.757 108.800 -0.079 0.000 2.321 146 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.287 146 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.287 146 G C 0.169 175.044 174.900 -0.042 0.000 1.018 146 G CA 1.070 46.135 45.100 -0.058 0.000 0.855 146 G HN 1.723 nan 8.290 nan 0.000 0.507 147 S N -2.394 113.274 115.700 -0.053 0.000 2.697 147 S HA 0.614 5.084 4.470 -0.000 0.000 0.313 147 S C 0.876 175.462 174.600 -0.023 0.000 0.954 147 S CA 0.623 58.804 58.200 -0.031 0.000 0.831 147 S CB 0.210 63.408 63.200 -0.004 0.000 1.030 147 S HN 1.770 nan 8.310 nan 0.000 0.466 148 A N 3.052 125.865 122.820 -0.012 0.000 2.019 148 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 148 A C 1.443 179.067 177.584 0.067 0.000 1.164 148 A CA 2.019 54.086 52.037 0.050 0.000 0.644 148 A CB -0.618 18.449 19.000 0.111 0.000 0.805 148 A HN 0.832 nan 8.150 nan 0.000 0.449 149 D N -0.192 120.230 120.400 0.036 0.000 2.265 149 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 149 D C 1.660 177.978 176.300 0.029 0.000 0.977 149 D CA 1.033 55.048 54.000 0.024 0.000 0.871 149 D CB -0.214 40.591 40.800 0.008 0.000 0.925 149 D HN 0.519 nan 8.370 nan 0.000 0.485 150 R N -0.342 120.188 120.500 0.051 0.000 2.393 150 R HA 0.195 4.535 4.340 -0.000 0.000 0.244 150 R C 0.059 176.427 176.300 0.114 0.000 0.920 150 R CA -0.117 56.025 56.100 0.070 0.000 1.076 150 R CB 0.944 31.302 30.300 0.098 0.000 1.119 150 R HN 0.044 nan 8.270 nan 0.000 0.524 151 I N 1.215 121.853 120.570 0.113 0.000 2.460 151 I HA 0.378 4.548 4.170 -0.000 0.000 0.298 151 I C -0.080 176.114 176.117 0.129 0.000 0.989 151 I CA -1.018 60.372 61.300 0.150 0.000 1.173 151 I CB 1.689 39.808 38.000 0.199 0.000 1.338 151 I HN -0.012 nan 8.210 nan 0.000 0.456 152 I N 6.106 126.747 120.570 0.118 0.000 2.512 152 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 152 I C -0.866 175.258 176.117 0.013 0.000 1.069 152 I CA -0.696 60.653 61.300 0.083 0.000 1.056 152 I CB 2.485 40.554 38.000 0.115 0.000 1.229 152 I HN 0.254 nan 8.210 nan 0.000 0.429 153 I N 5.788 126.318 120.570 -0.067 0.000 2.365 153 I HA 0.599 4.769 4.170 -0.000 0.000 0.291 153 I C 0.399 176.352 176.117 -0.274 0.000 1.004 153 I CA 0.194 61.355 61.300 -0.231 0.000 1.311 153 I CB 1.401 39.255 38.000 -0.243 0.000 1.401 153 I HN 0.596 nan 8.210 nan 0.000 0.491 154 A N 3.860 126.409 122.820 -0.450 0.000 2.556 154 A HA 1.010 5.330 4.320 -0.000 0.000 0.294 154 A C -0.433 176.606 177.584 -0.908 0.000 1.091 154 A CA -0.167 51.579 52.037 -0.486 0.000 0.704 154 A CB 1.829 20.661 19.000 -0.280 0.000 1.300 154 A HN 0.899 nan 8.150 nan 0.000 0.406 155 G N 0.153 108.451 108.800 -0.836 0.000 2.523 155 G HA2 0.583 4.543 3.960 -0.000 0.000 0.291 155 G HA3 0.583 4.543 3.960 -0.000 0.000 0.291 155 G C -2.152 172.454 174.900 -0.490 0.000 1.450 155 G CA -0.092 44.449 45.100 -0.932 0.000 0.790 155 G HN 1.037 nan 8.290 nan 0.000 0.496 156 D N -0.867 119.335 120.400 -0.330 0.000 2.419 156 D HA 0.694 5.334 4.640 -0.000 0.000 0.234 156 D C 0.821 177.032 176.300 -0.149 0.000 1.014 156 D CA 0.270 54.155 54.000 -0.191 0.000 0.919 156 D CB 1.752 42.468 40.800 -0.141 0.000 1.366 156 D HN 1.043 nan 8.370 nan 0.000 0.490 157 S N 0.659 116.297 115.700 -0.103 0.000 4.046 157 S HA -0.412 4.058 4.470 -0.000 0.000 0.572 157 S C 1.754 176.387 174.600 0.056 0.000 2.022 157 S CA 2.689 60.938 58.200 0.082 0.000 4.201 157 S CB -1.572 61.731 63.200 0.171 0.000 0.438 157 S HN 1.336 nan 8.310 nan 0.000 0.618 158 A N 1.062 123.861 122.820 -0.035 0.000 2.131 158 A HA 0.177 4.496 4.320 -0.000 0.000 0.220 158 A C 2.455 179.685 177.584 -0.590 0.000 1.158 158 A CA 2.251 53.973 52.037 -0.524 0.000 0.665 158 A CB -1.622 16.733 19.000 -1.076 0.000 0.795 158 A HN 1.511 nan 8.150 nan 0.000 0.460 159 G N -0.402 108.194 108.800 -0.340 0.000 2.394 159 G HA2 0.074 4.034 3.960 -0.000 0.000 0.214 159 G HA3 0.074 4.034 3.960 -0.000 0.000 0.214 159 G C 1.533 176.332 174.900 -0.168 0.000 1.176 159 G CA 1.023 45.966 45.100 -0.262 0.000 0.786 159 G HN 0.653 nan 8.290 nan 0.000 0.533 160 G N 0.807 109.510 108.800 -0.161 0.000 2.450 160 G HA2 0.031 3.991 3.960 -0.000 0.000 0.220 160 G HA3 0.031 3.991 3.960 -0.000 0.000 0.220 160 G C 1.714 176.581 174.900 -0.055 0.000 1.130 160 G CA 1.418 46.449 45.100 -0.116 0.000 0.760 160 G HN 0.596 nan 8.290 nan 0.000 0.557 161 G N 0.830 109.603 108.800 -0.046 0.000 2.404 161 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.215 161 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.215 161 G C 1.769 176.673 174.900 0.006 0.000 1.174 161 G CA 0.602 45.713 45.100 0.019 0.000 0.780 161 G HN 0.416 nan 8.290 nan 0.000 0.537 162 L N 1.322 122.494 121.223 -0.086 0.000 2.131 162 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 162 L C 3.379 180.259 176.870 0.016 0.000 1.092 162 L CA 1.661 56.410 54.840 -0.151 0.000 0.759 162 L CB -0.692 41.047 42.059 -0.534 0.000 0.903 162 L HN 0.463 nan 8.230 nan 0.000 0.435 163 T N -4.631 110.011 114.554 0.148 0.000 2.746 163 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 163 T C 1.790 176.511 174.700 0.036 0.000 1.039 163 T CA 1.853 64.045 62.100 0.153 0.000 1.142 163 T CB -0.629 68.210 68.868 -0.048 0.000 0.866 163 T HN 0.188 nan 8.240 nan 0.000 0.444 164 T N 1.973 116.527 114.554 0.000 0.000 2.732 164 T HA 0.233 4.583 4.350 -0.000 0.000 0.261 164 T C 2.541 177.236 174.700 -0.007 0.000 1.040 164 T CA 1.152 63.244 62.100 -0.013 0.000 1.145 164 T CB -0.884 67.976 68.868 -0.013 0.000 0.866 164 T HN 0.571 nan 8.240 nan 0.000 0.427 165 A N 2.057 124.881 122.820 0.006 0.000 1.883 165 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 165 A C 2.603 180.183 177.584 -0.007 0.000 1.186 165 A CA 2.521 54.569 52.037 0.017 0.000 0.624 165 A CB -1.136 17.897 19.000 0.055 0.000 0.822 165 A HN 0.608 nan 8.150 nan 0.000 0.444 166 S N -0.928 114.750 115.700 -0.037 0.000 2.353 166 S HA -0.231 4.239 4.470 -0.000 0.000 0.222 166 S C 1.868 176.433 174.600 -0.059 0.000 1.035 166 S CA 2.098 60.261 58.200 -0.060 0.000 1.025 166 S CB -0.534 62.623 63.200 -0.073 0.000 0.902 166 S HN 0.268 nan 8.310 nan 0.000 0.440 167 M N 1.666 121.221 119.600 -0.076 0.000 2.202 167 M HA 0.151 4.631 4.480 -0.000 0.000 0.262 167 M C 2.060 178.324 176.300 -0.060 0.000 1.063 167 M CA 0.827 56.056 55.300 -0.119 0.000 1.097 167 M CB -1.548 30.977 32.600 -0.124 0.000 1.382 167 M HN 0.354 nan 8.290 nan 0.000 0.413 168 L N -0.734 120.471 121.223 -0.031 0.000 1.994 168 L HA -0.274 4.066 4.340 -0.000 0.000 0.208 168 L C 2.516 179.384 176.870 -0.005 0.000 1.071 168 L CA 1.568 56.402 54.840 -0.010 0.000 0.745 168 L CB -0.591 41.471 42.059 0.005 0.000 0.892 168 L HN 0.296 nan 8.230 nan 0.000 0.431 169 K N 0.037 120.434 120.400 -0.006 0.000 2.062 169 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 169 K C 2.111 178.712 176.600 0.001 0.000 1.051 169 K CA 1.137 57.422 56.287 -0.003 0.000 0.941 169 K CB -0.104 32.388 32.500 -0.014 0.000 0.719 169 K HN 0.248 nan 8.250 nan 0.000 0.440 170 A N 1.755 124.574 122.820 -0.003 0.000 1.986 170 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 170 A C 2.046 179.650 177.584 0.033 0.000 1.171 170 A CA 1.915 53.970 52.037 0.030 0.000 0.640 170 A CB -0.495 18.512 19.000 0.012 0.000 0.811 170 A HN 0.405 nan 8.150 nan 0.000 0.451 171 K N -0.305 120.101 120.400 0.010 0.000 2.001 171 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 171 K C 1.865 178.475 176.600 0.016 0.000 1.048 171 K CA 1.459 57.755 56.287 0.015 0.000 0.932 171 K CB -0.226 32.276 32.500 0.004 0.000 0.715 171 K HN 0.603 nan 8.250 nan 0.000 0.437 172 E N 0.430 120.637 120.200 0.012 0.000 2.273 172 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 172 E C 0.316 176.923 176.600 0.012 0.000 1.002 172 E CA 1.028 57.434 56.400 0.011 0.000 0.828 172 E CB -0.010 29.696 29.700 0.009 0.000 0.747 172 E HN 0.348 nan 8.360 nan 0.000 0.491 173 D N -0.320 120.090 120.400 0.016 0.000 2.460 173 D HA 0.117 4.757 4.640 -0.000 0.000 0.229 173 D C 0.557 176.871 176.300 0.023 0.000 1.170 173 D CA 0.231 54.242 54.000 0.017 0.000 0.827 173 D CB 0.202 41.014 40.800 0.020 0.000 0.973 173 D HN 0.175 nan 8.370 nan 0.000 0.496 174 G N 1.098 109.912 108.800 0.022 0.000 2.416 174 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.301 174 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.301 174 G C 0.265 175.186 174.900 0.034 0.000 0.985 174 G CA 0.319 45.433 45.100 0.024 0.000 0.934 174 G HN 0.367 nan 8.290 nan 0.000 0.513 175 L N 0.441 121.697 121.223 0.055 0.000 2.416 175 L HA 0.535 4.875 4.340 -0.000 0.000 0.262 175 L C -1.145 175.787 176.870 0.102 0.000 1.093 175 L CA -2.253 52.638 54.840 0.084 0.000 0.801 175 L CB 1.175 43.321 42.059 0.145 0.000 1.191 175 L HN 0.028 nan 8.230 nan 0.000 0.459 176 P HA 0.142 nan 4.420 nan 0.000 0.275 176 P C -1.075 176.336 177.300 0.185 0.000 1.228 176 P CA -0.456 62.711 63.100 0.113 0.000 0.786 176 P CB 0.875 32.619 31.700 0.072 0.000 0.927 177 M N 2.813 122.480 119.600 0.111 0.000 2.249 177 M HA 0.348 4.828 4.480 -0.000 0.000 0.351 177 M C -1.953 174.415 176.300 0.112 0.000 1.180 177 M CA -2.422 52.925 55.300 0.079 0.000 1.127 177 M CB -0.030 32.589 32.600 0.032 0.000 1.546 177 M HN 0.212 nan 8.290 nan 0.000 0.461 178 P HA 0.132 nan 4.420 nan 0.000 0.280 178 P C 0.104 177.444 177.300 0.066 0.000 1.278 178 P CA -0.015 63.156 63.100 0.118 0.000 0.787 178 P CB 0.453 32.178 31.700 0.041 0.000 1.163 179 A N -0.728 122.128 122.820 0.061 0.000 2.072 179 A HA 0.426 4.746 4.320 -0.000 0.000 0.216 179 A C 0.968 178.566 177.584 0.023 0.000 1.156 179 A CA 1.556 53.605 52.037 0.020 0.000 0.701 179 A CB -0.947 18.052 19.000 -0.002 0.000 0.816 179 A HN 0.658 nan 8.150 nan 0.000 0.458 180 G N -1.738 107.113 108.800 0.084 0.000 2.387 180 G HA2 0.466 4.426 3.960 -0.000 0.000 0.294 180 G HA3 0.466 4.426 3.960 -0.000 0.000 0.294 180 G C -1.543 173.464 174.900 0.178 0.000 1.509 180 G CA -0.852 44.367 45.100 0.198 0.000 0.806 180 G HN 0.266 nan 8.290 nan 0.000 0.546 181 L N 0.839 122.158 121.223 0.160 0.000 2.325 181 L HA 0.629 4.969 4.340 -0.000 0.000 0.281 181 L C -0.398 176.406 176.870 -0.109 0.000 1.004 181 L CA -1.173 53.668 54.840 0.002 0.000 0.823 181 L CB 1.860 43.900 42.059 -0.032 0.000 1.236 181 L HN 0.281 nan 8.230 nan 0.000 0.415 182 V N 4.446 124.256 119.914 -0.175 0.000 2.357 182 V HA 0.491 4.611 4.120 -0.000 0.000 0.284 182 V C 0.051 175.981 176.094 -0.273 0.000 1.018 182 V CA -0.244 61.870 62.300 -0.310 0.000 0.841 182 V CB 1.578 33.249 31.823 -0.254 0.000 0.991 182 V HN 0.744 nan 8.190 nan 0.000 0.437 183 M N 6.052 125.495 119.600 -0.261 0.000 2.326 183 M HA 0.595 5.075 4.480 -0.000 0.000 0.306 183 M C -1.625 174.584 176.300 -0.153 0.000 1.054 183 M CA -0.617 54.567 55.300 -0.194 0.000 0.922 183 M CB 2.222 34.744 32.600 -0.130 0.000 1.632 183 M HN 0.343 nan 8.290 nan 0.000 0.436 184 L N 2.153 123.290 121.223 -0.143 0.000 2.313 184 L HA 0.457 4.797 4.340 -0.000 0.000 0.283 184 L C 0.457 177.270 176.870 -0.095 0.000 1.013 184 L CA -0.043 54.734 54.840 -0.105 0.000 0.816 184 L CB 1.694 43.660 42.059 -0.156 0.000 1.236 184 L HN 0.837 nan 8.230 nan 0.000 0.419 185 S N 2.732 118.419 115.700 -0.021 0.000 3.378 185 S HA -0.115 4.355 4.470 -0.000 0.000 0.365 185 S C -2.211 172.435 174.600 0.077 0.000 0.951 185 S CA -0.177 58.038 58.200 0.026 0.000 1.274 185 S CB -1.531 61.571 63.200 -0.163 0.000 0.915 185 S HN 0.520 nan 8.310 nan 0.000 0.513 186 P HA 0.108 nan 4.420 nan 0.000 0.267 186 P C -0.341 177.106 177.300 0.246 0.000 1.205 186 P CA -0.038 63.127 63.100 0.108 0.000 0.765 186 P CB 0.349 32.078 31.700 0.049 0.000 0.828 187 F N 5.280 125.276 119.950 0.077 0.000 2.329 187 F HA 0.180 4.707 4.527 -0.000 0.000 0.362 187 F C 0.877 176.750 175.800 0.122 0.000 1.113 187 F CA -0.857 57.212 58.000 0.115 0.000 1.212 187 F CB 0.585 39.667 39.000 0.137 0.000 1.509 187 F HN 0.073 nan 8.300 nan 0.000 0.546 188 V N -0.141 119.942 119.914 0.281 0.000 3.427 188 V HA 0.289 4.409 4.120 -0.000 0.000 0.305 188 V C -0.557 175.548 176.094 0.018 0.000 1.412 188 V CA 0.041 62.391 62.300 0.084 0.000 1.086 188 V CB 0.173 32.017 31.823 0.035 0.000 0.964 188 V HN 0.582 nan 8.190 nan 0.000 0.439 189 D N 0.720 121.194 120.400 0.123 0.000 2.386 189 D HA 0.361 5.001 4.640 -0.000 0.000 0.247 189 D C -0.303 176.131 176.300 0.223 0.000 1.336 189 D CA -0.387 53.666 54.000 0.087 0.000 0.976 189 D CB 1.552 42.369 40.800 0.029 0.000 1.257 189 D HN 0.082 nan 8.370 nan 0.000 0.570 190 L N 3.470 124.752 121.223 0.099 0.000 2.855 190 L HA 0.200 4.540 4.340 -0.000 0.000 0.245 190 L C 1.886 178.850 176.870 0.156 0.000 1.276 190 L CA 0.521 55.442 54.840 0.135 0.000 1.118 190 L CB -0.469 41.550 42.059 -0.067 0.000 1.444 190 L HN 0.530 nan 8.230 nan 0.000 0.440 191 T N -5.422 109.247 114.554 0.193 0.000 2.985 191 T HA 0.195 4.545 4.350 -0.000 0.000 0.254 191 T C 0.868 175.648 174.700 0.132 0.000 1.021 191 T CA -0.318 61.868 62.100 0.143 0.000 0.957 191 T CB -0.194 68.771 68.868 0.162 0.000 1.047 191 T HN 0.054 nan 8.240 nan 0.000 0.511 192 L N 2.527 123.850 121.223 0.165 0.000 3.965 192 L HA -0.206 4.134 4.340 -0.000 0.000 0.476 192 L C 1.173 178.086 176.870 0.071 0.000 1.201 192 L CA 0.483 55.389 54.840 0.111 0.000 0.710 192 L CB -2.015 40.096 42.059 0.087 0.000 1.509 192 L HN 0.639 nan 8.230 nan 0.000 0.815 193 S N -3.140 112.613 115.700 0.088 0.000 2.728 193 S HA 0.267 4.737 4.470 -0.000 0.000 0.257 193 S C 0.896 175.545 174.600 0.081 0.000 1.060 193 S CA -0.744 57.499 58.200 0.072 0.000 1.126 193 S CB 0.530 63.779 63.200 0.082 0.000 1.099 193 S HN 0.486 nan 8.310 nan 0.000 0.617 194 R N -0.009 120.551 120.500 0.100 0.000 2.783 194 R HA 0.176 4.516 4.340 -0.000 0.000 0.276 194 R C 0.951 177.339 176.300 0.146 0.000 1.223 194 R CA -0.109 56.071 56.100 0.132 0.000 1.173 194 R CB 0.062 30.444 30.300 0.136 0.000 1.157 194 R HN 0.367 nan 8.270 nan 0.000 0.600 195 W N 1.368 122.676 121.300 0.013 0.000 2.317 195 W HA -0.286 4.374 4.660 0.000 0.000 0.318 195 W C 2.483 178.997 176.519 -0.007 0.000 1.227 195 W CA 2.547 59.894 57.345 0.003 0.000 1.269 195 W CB -0.519 28.942 29.460 0.002 0.000 1.155 195 W HN 0.690 nan 8.180 nan 0.000 0.484 196 S N 0.210 115.998 115.700 0.146 0.000 2.353 196 S HA -0.333 4.136 4.470 -0.000 0.000 0.222 196 S C 1.744 176.222 174.600 -0.204 0.000 1.035 196 S CA 1.576 59.730 58.200 -0.077 0.000 1.025 196 S CB -1.476 61.777 63.200 0.089 0.000 0.902 196 S HN 0.518 nan 8.310 nan 0.000 0.440 197 N N 2.119 120.756 118.700 -0.105 0.000 2.144 197 N HA -0.158 4.582 4.740 -0.000 0.000 0.195 197 N C 1.236 176.648 175.510 -0.163 0.000 1.006 197 N CA 1.905 54.886 53.050 -0.114 0.000 0.880 197 N CB -0.370 38.089 38.487 -0.047 0.000 1.018 197 N HN 0.757 nan 8.380 nan 0.000 0.443 198 S N -1.418 114.151 115.700 -0.218 0.000 2.711 198 S HA 0.319 4.789 4.470 -0.000 0.000 0.247 198 S C 0.326 174.710 174.600 -0.360 0.000 1.079 198 S CA -0.775 57.288 58.200 -0.229 0.000 1.050 198 S CB 0.412 63.519 63.200 -0.155 0.000 0.885 198 S HN 0.150 nan 8.310 nan 0.000 0.498 199 N N 0.571 118.957 118.700 -0.522 0.000 2.149 199 N HA 0.335 5.075 4.740 -0.000 0.000 0.229 199 N C 0.428 175.631 175.510 -0.512 0.000 1.284 199 N CA 0.222 52.850 53.050 -0.704 0.000 0.864 199 N CB 0.700 38.205 38.487 -1.637 0.000 1.169 199 N HN 0.362 nan 8.380 nan 0.000 0.478 200 L N 0.496 121.474 121.223 -0.409 0.000 3.069 200 L HA 0.422 4.762 4.340 -0.000 0.000 0.271 200 L C 1.835 178.555 176.870 -0.251 0.000 1.201 200 L CA 0.007 54.676 54.840 -0.283 0.000 1.015 200 L CB 0.385 42.310 42.059 -0.224 0.000 1.371 200 L HN -0.067 nan 8.230 nan 0.000 0.574 201 A N 0.645 123.326 122.820 -0.231 0.000 1.865 201 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 201 A C 1.556 179.038 177.584 -0.170 0.000 1.191 201 A CA 2.095 54.022 52.037 -0.184 0.000 0.623 201 A CB -0.350 18.562 19.000 -0.146 0.000 0.826 201 A HN 0.345 nan 8.150 nan 0.000 0.444 202 D N -1.202 119.112 120.400 -0.142 0.000 2.392 202 D HA -0.006 4.634 4.640 -0.000 0.000 0.228 202 D C 1.697 177.901 176.300 -0.160 0.000 1.003 202 D CA 0.553 54.506 54.000 -0.078 0.000 0.917 202 D CB -0.066 40.709 40.800 -0.041 0.000 0.890 202 D HN 0.438 nan 8.370 nan 0.000 0.532 203 R N -0.373 119.907 120.500 -0.365 0.000 2.453 203 R HA 0.052 4.392 4.340 -0.000 0.000 0.233 203 R C -0.141 175.562 176.300 -0.995 0.000 0.895 203 R CA -0.224 55.499 56.100 -0.628 0.000 1.028 203 R CB 0.972 31.065 30.300 -0.345 0.000 1.255 203 R HN -0.012 nan 8.270 nan 0.000 0.571 204 D N 0.045 120.043 120.400 -0.671 0.000 2.313 204 D HA 0.072 4.712 4.640 -0.000 0.000 0.239 204 D C -0.427 175.594 176.300 -0.465 0.000 1.142 204 D CA -0.175 53.509 54.000 -0.526 0.000 0.847 204 D CB 0.642 41.259 40.800 -0.305 0.000 1.082 204 D HN -0.059 nan 8.370 nan 0.000 0.480 205 F N 3.404 123.283 119.950 -0.119 0.000 2.750 205 F HA 0.255 4.782 4.527 0.000 0.000 0.297 205 F C 1.159 176.906 175.800 -0.090 0.000 1.138 205 F CA -0.232 57.703 58.000 -0.108 0.000 1.346 205 F CB 0.063 38.983 39.000 -0.132 0.000 0.965 205 F HN 0.283 nan 8.300 nan 0.000 0.514 206 L N -1.248 119.992 121.223 0.028 0.000 2.598 206 L HA 0.407 4.747 4.340 -0.000 0.000 0.205 206 L C 1.455 178.300 176.870 -0.043 0.000 1.054 206 L CA 0.196 55.055 54.840 0.032 0.000 0.934 206 L CB -0.388 41.715 42.059 0.073 0.000 1.704 206 L HN -0.069 nan 8.230 nan 0.000 0.491 207 A N 1.498 124.217 122.820 -0.168 0.000 3.202 207 A HA 0.253 4.572 4.320 -0.000 0.000 0.258 207 A C 0.138 177.611 177.584 -0.186 0.000 1.572 207 A CA -0.284 51.592 52.037 -0.269 0.000 1.241 207 A CB -0.846 17.837 19.000 -0.529 0.000 1.127 207 A HN 0.281 nan 8.150 nan 0.000 0.648 208 E N 0.730 120.875 120.200 -0.093 0.000 2.436 208 E HA 0.005 4.355 4.350 -0.000 0.000 0.262 208 E C -1.529 175.031 176.600 -0.067 0.000 1.063 208 E CA -1.473 54.892 56.400 -0.059 0.000 0.944 208 E CB 0.346 30.044 29.700 -0.003 0.000 0.950 208 E HN 0.221 nan 8.360 nan 0.000 0.444 209 P HA -0.216 nan 4.420 nan 0.000 0.216 209 P C 0.368 177.655 177.300 -0.021 0.000 1.154 209 P CA 1.399 64.471 63.100 -0.047 0.000 0.865 209 P CB 0.204 31.880 31.700 -0.039 0.000 0.789 210 D N -2.070 118.326 120.400 -0.007 0.000 2.117 210 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 210 D C 2.039 178.351 176.300 0.021 0.000 0.982 210 D CA 1.469 55.475 54.000 0.010 0.000 0.828 210 D CB -1.207 39.602 40.800 0.014 0.000 0.967 210 D HN 0.152 nan 8.370 nan 0.000 0.464 211 T N -0.326 114.235 114.554 0.012 0.000 2.857 211 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 211 T C 2.055 176.774 174.700 0.032 0.000 1.048 211 T CA 0.600 62.716 62.100 0.027 0.000 1.139 211 T CB -0.231 68.648 68.868 0.018 0.000 0.874 211 T HN 0.034 nan 8.240 nan 0.000 0.455 212 L N 0.380 121.590 121.223 -0.020 0.000 2.072 212 L HA 0.154 4.494 4.340 -0.000 0.000 0.205 212 L C 3.071 179.998 176.870 0.095 0.000 1.079 212 L CA 1.282 56.104 54.840 -0.029 0.000 0.752 212 L CB -0.878 41.083 42.059 -0.164 0.000 0.906 212 L HN 0.417 nan 8.230 nan 0.000 0.436 213 G N -0.715 108.123 108.800 0.062 0.000 2.440 213 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 213 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 213 G C 1.468 176.430 174.900 0.103 0.000 1.154 213 G CA 0.728 45.877 45.100 0.082 0.000 0.767 213 G HN 0.391 nan 8.290 nan 0.000 0.552 214 E N -0.096 120.161 120.200 0.094 0.000 2.051 214 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 214 E C 2.598 179.286 176.600 0.146 0.000 0.991 214 E CA 0.866 57.326 56.400 0.101 0.000 0.799 214 E CB -0.187 29.565 29.700 0.086 0.000 0.748 214 E HN 0.460 nan 8.360 nan 0.000 0.449 215 M N 0.147 119.863 119.600 0.192 0.000 2.213 215 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 215 M C 2.591 179.078 176.300 0.312 0.000 1.062 215 M CA 1.147 56.614 55.300 0.277 0.000 1.105 215 M CB -0.200 32.619 32.600 0.364 0.000 1.385 215 M HN 0.053 nan 8.290 nan 0.000 0.417 216 S N 0.416 116.293 115.700 0.294 0.000 2.357 216 S HA -0.127 4.343 4.470 -0.000 0.000 0.221 216 S C 1.694 176.366 174.600 0.119 0.000 1.031 216 S CA 1.229 59.566 58.200 0.228 0.000 0.982 216 S CB -0.068 63.272 63.200 0.234 0.000 0.853 216 S HN 0.479 nan 8.310 nan 0.000 0.458 217 E N 0.974 121.237 120.200 0.104 0.000 2.028 217 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 217 E C 2.231 178.870 176.600 0.065 0.000 0.988 217 E CA 1.394 57.829 56.400 0.058 0.000 0.799 217 E CB -0.432 29.300 29.700 0.054 0.000 0.755 217 E HN 0.476 nan 8.360 nan 0.000 0.447 218 L N 0.197 121.486 121.223 0.110 0.000 2.021 218 L HA -0.264 4.076 4.340 -0.000 0.000 0.215 218 L C 2.632 179.601 176.870 0.165 0.000 1.074 218 L CA 1.789 56.707 54.840 0.130 0.000 0.760 218 L CB -0.719 41.435 42.059 0.158 0.000 0.889 218 L HN 0.228 nan 8.230 nan 0.000 0.433 219 Y N 0.201 120.514 120.300 0.022 0.000 2.109 219 Y HA -0.228 4.322 4.550 -0.000 0.000 0.285 219 Y C 2.616 178.449 175.900 -0.113 0.000 1.131 219 Y CA 1.381 59.450 58.100 -0.051 0.000 1.121 219 Y CB -0.009 38.346 38.460 -0.174 0.000 0.987 219 Y HN -0.195 nan 8.280 nan 0.000 0.495 220 V N 0.589 120.328 119.914 -0.291 0.000 2.380 220 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 220 V C 1.910 177.842 176.094 -0.271 0.000 1.063 220 V CA 1.643 63.698 62.300 -0.409 0.000 1.055 220 V CB -1.749 29.928 31.823 -0.243 0.000 0.657 220 V HN 0.895 nan 8.190 nan 0.000 0.455 221 G N -0.062 108.662 108.800 -0.127 0.000 2.651 221 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.315 221 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.315 221 G C 0.985 175.838 174.900 -0.079 0.000 1.258 221 G CA 0.442 45.500 45.100 -0.069 0.000 1.002 221 G HN 0.923 nan 8.290 nan 0.000 0.551 222 G N 0.120 108.879 108.800 -0.068 0.000 2.539 222 G HA2 0.321 4.281 3.960 -0.000 0.000 0.215 222 G HA3 0.321 4.281 3.960 -0.000 0.000 0.215 222 G C 0.701 175.543 174.900 -0.095 0.000 1.141 222 G CA 1.169 46.231 45.100 -0.063 0.000 0.806 222 G HN 0.720 nan 8.290 nan 0.000 0.533 223 E N 1.194 121.313 120.200 -0.135 0.000 2.468 223 E HA -0.035 4.315 4.350 -0.000 0.000 0.263 223 E C -0.344 176.124 176.600 -0.219 0.000 1.192 223 E CA 0.047 56.331 56.400 -0.194 0.000 1.016 223 E CB 0.535 30.031 29.700 -0.340 0.000 0.980 223 E HN 0.247 nan 8.360 nan 0.000 0.467 224 D N 1.150 121.413 120.400 -0.228 0.000 2.343 224 D HA -0.018 4.622 4.640 -0.000 0.000 0.255 224 D C 1.037 177.195 176.300 -0.236 0.000 1.187 224 D CA 0.030 53.913 54.000 -0.195 0.000 0.875 224 D CB 0.492 41.196 40.800 -0.159 0.000 1.136 224 D HN 0.298 nan 8.370 nan 0.000 0.469 225 R N 2.936 123.325 120.500 -0.185 0.000 2.113 225 R HA -0.176 4.164 4.340 -0.000 0.000 0.244 225 R C 1.352 177.574 176.300 -0.131 0.000 1.142 225 R CA 1.547 57.550 56.100 -0.161 0.000 0.953 225 R CB 0.130 30.369 30.300 -0.103 0.000 0.860 225 R HN 0.433 nan 8.270 nan 0.000 0.438 226 K N 0.563 120.879 120.400 -0.139 0.000 2.522 226 K HA -0.000 4.320 4.320 -0.000 0.000 0.194 226 K C -0.007 176.565 176.600 -0.046 0.000 1.026 226 K CA -0.248 55.982 56.287 -0.095 0.000 1.119 226 K CB -0.256 32.029 32.500 -0.358 0.000 0.856 226 K HN 0.217 nan 8.250 nan 0.000 0.513 227 N N 1.476 120.090 118.700 -0.143 0.000 2.356 227 N HA -0.072 4.668 4.740 -0.000 0.000 0.252 227 N C -1.920 173.541 175.510 -0.083 0.000 1.241 227 N CA -1.021 51.928 53.050 -0.168 0.000 0.861 227 N CB 0.846 39.105 38.487 -0.379 0.000 1.075 227 N HN -0.177 nan 8.380 nan 0.000 0.461 228 P HA -0.162 nan 4.420 nan 0.000 0.216 228 P C 0.673 177.982 177.300 0.015 0.000 1.150 228 P CA 0.903 64.016 63.100 0.021 0.000 0.837 228 P CB 0.229 31.948 31.700 0.032 0.000 0.786 229 L N -1.733 119.508 121.223 0.030 0.000 2.599 229 L HA 0.089 4.429 4.340 -0.000 0.000 0.230 229 L C 1.844 178.747 176.870 0.055 0.000 1.141 229 L CA 1.116 56.030 54.840 0.122 0.000 0.877 229 L CB -1.006 41.270 42.059 0.362 0.000 1.009 229 L HN 0.108 nan 8.230 nan 0.000 0.447 230 I N -1.908 118.567 120.570 -0.159 0.000 3.445 230 I HA 0.031 4.201 4.170 -0.000 0.000 0.288 230 I C 0.241 176.276 176.117 -0.136 0.000 1.198 230 I CA 0.424 61.567 61.300 -0.262 0.000 1.417 230 I CB 0.538 38.199 38.000 -0.565 0.000 1.205 230 I HN -0.004 nan 8.210 nan 0.000 0.448 231 S N 1.537 117.194 115.700 -0.072 0.000 2.279 231 S HA 0.283 4.753 4.470 -0.000 0.000 0.176 231 S C -1.973 172.596 174.600 -0.050 0.000 1.554 231 S CA -0.806 57.371 58.200 -0.038 0.000 1.242 231 S CB 1.283 64.525 63.200 0.070 0.000 1.163 231 S HN -0.098 nan 8.310 nan 0.000 0.449 232 P HA -0.168 nan 4.420 nan 0.000 0.218 232 P C 1.548 178.788 177.300 -0.101 0.000 1.150 232 P CA 0.849 63.923 63.100 -0.044 0.000 0.841 232 P CB 0.095 31.780 31.700 -0.026 0.000 0.784 233 V N -1.937 117.846 119.914 -0.219 0.000 2.439 233 V HA -0.239 3.881 4.120 -0.000 0.000 0.253 233 V C 1.370 177.236 176.094 -0.381 0.000 1.074 233 V CA 1.819 63.904 62.300 -0.359 0.000 1.076 233 V CB -1.238 30.240 31.823 -0.576 0.000 0.664 233 V HN 0.158 nan 8.190 nan 0.000 0.461 234 Y N -0.539 119.758 120.300 -0.004 0.000 2.625 234 Y HA 0.661 5.211 4.550 -0.000 0.000 0.285 234 Y C 0.644 176.535 175.900 -0.014 0.000 1.168 234 Y CA -0.284 57.809 58.100 -0.012 0.000 1.250 234 Y CB -0.501 37.944 38.460 -0.024 0.000 1.130 234 Y HN 0.188 nan 8.280 nan 0.000 0.526 235 A N -0.420 122.441 122.820 0.069 0.000 2.322 235 A HA 0.486 4.806 4.320 -0.000 0.000 0.327 235 A C -0.930 176.673 177.584 0.032 0.000 1.134 235 A CA -0.748 51.319 52.037 0.049 0.000 0.831 235 A CB 0.618 19.636 19.000 0.029 0.000 1.288 235 A HN 0.131 nan 8.150 nan 0.000 0.472 236 D N 1.140 121.557 120.400 0.027 0.000 2.435 236 D HA 0.290 4.929 4.640 -0.000 0.000 0.230 236 D C 0.647 176.955 176.300 0.013 0.000 1.215 236 D CA -0.010 54.002 54.000 0.020 0.000 0.947 236 D CB -0.314 40.498 40.800 0.019 0.000 1.048 236 D HN 0.372 nan 8.370 nan 0.000 0.512 237 L N 1.923 123.151 121.223 0.009 0.000 2.551 237 L HA 0.021 4.361 4.340 -0.000 0.000 0.228 237 L C 1.092 177.965 176.870 0.006 0.000 1.153 237 L CA -0.095 54.748 54.840 0.004 0.000 0.851 237 L CB -0.867 41.191 42.059 -0.001 0.000 0.959 237 L HN 0.286 nan 8.230 nan 0.000 0.451 238 S N 0.621 116.326 115.700 0.008 0.000 2.563 238 S HA 0.285 4.755 4.470 -0.000 0.000 0.294 238 S C 1.325 175.929 174.600 0.008 0.000 1.279 238 S CA 0.078 58.283 58.200 0.009 0.000 1.069 238 S CB 0.827 64.032 63.200 0.009 0.000 0.828 238 S HN 0.560 nan 8.310 nan 0.000 0.497 239 G N 2.061 110.866 108.800 0.008 0.000 2.232 239 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.226 239 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.226 239 G C -0.003 174.902 174.900 0.007 0.000 0.996 239 G CA -0.107 44.998 45.100 0.008 0.000 0.626 239 G HN 0.733 nan 8.290 nan 0.000 0.509 240 L N 3.053 124.279 121.223 0.005 0.000 2.467 240 L HA 0.341 4.681 4.340 -0.000 0.000 0.270 240 L C -0.725 176.152 176.870 0.012 0.000 1.205 240 L CA -1.581 53.260 54.840 0.002 0.000 0.828 240 L CB 0.291 42.349 42.059 -0.003 0.000 1.101 240 L HN 0.100 nan 8.230 nan 0.000 0.479 241 P HA 0.074 nan 4.420 nan 0.000 0.274 241 P C -0.694 176.641 177.300 0.058 0.000 1.260 241 P CA -0.527 62.592 63.100 0.031 0.000 0.793 241 P CB 0.450 32.167 31.700 0.028 0.000 1.048 242 E N -0.388 119.865 120.200 0.089 0.000 2.461 242 E HA 0.132 4.482 4.350 -0.000 0.000 0.263 242 E C 0.018 176.733 176.600 0.193 0.000 1.143 242 E CA 0.833 57.325 56.400 0.154 0.000 0.994 242 E CB -0.074 29.750 29.700 0.207 0.000 0.973 242 E HN 0.351 nan 8.360 nan 0.000 0.457 243 M N 1.313 121.019 119.600 0.176 0.000 2.386 243 M HA 0.362 4.842 4.480 -0.000 0.000 0.293 243 M C -1.570 174.655 176.300 -0.124 0.000 1.120 243 M CA -1.090 54.230 55.300 0.032 0.000 0.909 243 M CB 1.844 34.436 32.600 -0.012 0.000 1.661 243 M HN 0.273 nan 8.290 nan 0.000 0.452 244 L N 4.641 125.579 121.223 -0.475 0.000 2.349 244 L HA 0.708 5.048 4.340 -0.000 0.000 0.278 244 L C -1.626 174.961 176.870 -0.473 0.000 0.996 244 L CA -0.304 54.080 54.840 -0.760 0.000 0.825 244 L CB 1.277 42.323 42.059 -1.688 0.000 1.243 244 L HN 0.660 nan 8.230 nan 0.000 0.412 245 I N 5.044 125.451 120.570 -0.272 0.000 2.410 245 I HA 0.369 4.539 4.170 -0.000 0.000 0.286 245 I C -0.655 175.513 176.117 0.084 0.000 1.009 245 I CA -0.496 60.738 61.300 -0.110 0.000 1.111 245 I CB 1.346 39.328 38.000 -0.029 0.000 1.262 245 I HN 0.610 nan 8.210 nan 0.000 0.443 246 H N 4.711 123.801 119.070 0.034 0.000 2.469 246 H HA 0.754 5.310 4.556 -0.000 0.000 0.342 246 H C -1.043 174.398 175.328 0.189 0.000 1.115 246 H CA -0.859 55.317 56.048 0.213 0.000 1.204 246 H CB 3.095 32.976 29.762 0.198 0.000 1.492 246 H HN 0.327 nan 8.280 nan 0.000 0.499 247 V N 2.278 122.469 119.914 0.461 0.000 3.178 247 V HA 0.653 4.773 4.120 -0.000 0.000 0.302 247 V C -0.737 175.636 176.094 0.465 0.000 1.262 247 V CA -0.398 62.112 62.300 0.350 0.000 1.030 247 V CB 2.307 34.269 31.823 0.232 0.000 1.074 247 V HN 0.870 nan 8.190 nan 0.000 0.438 248 G N 1.033 110.053 108.800 0.367 0.000 2.471 248 G HA2 0.496 4.456 3.960 -0.000 0.000 0.332 248 G HA3 0.496 4.456 3.960 -0.000 0.000 0.332 248 G C 0.837 175.822 174.900 0.141 0.000 1.176 248 G CA 0.193 45.448 45.100 0.258 0.000 0.949 248 G HN 1.448 nan 8.290 nan 0.000 0.488 249 S N -0.595 115.147 115.700 0.070 0.000 2.489 249 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 249 S C 0.714 175.315 174.600 0.002 0.000 0.995 249 S CA 0.644 58.870 58.200 0.044 0.000 0.934 249 S CB 0.149 63.363 63.200 0.024 0.000 0.771 249 S HN 0.436 nan 8.310 nan 0.000 0.522 250 E N 2.217 122.394 120.200 -0.039 0.000 2.354 250 E HA 0.318 4.668 4.350 -0.000 0.000 0.260 250 E C -0.513 176.010 176.600 -0.128 0.000 1.405 250 E CA 0.075 56.401 56.400 -0.123 0.000 1.728 250 E CB -0.281 29.308 29.700 -0.185 0.000 1.471 250 E HN 0.702 nan 8.360 nan 0.000 0.441 251 E N -0.081 120.083 120.200 -0.059 0.000 2.222 251 E HA 0.496 4.846 4.350 -0.000 0.000 0.267 251 E C -0.062 176.486 176.600 -0.087 0.000 0.884 251 E CA -0.675 55.694 56.400 -0.052 0.000 0.764 251 E CB 1.936 31.675 29.700 0.064 0.000 1.169 251 E HN 0.085 nan 8.360 nan 0.000 0.413 252 A N 3.309 126.036 122.820 -0.155 0.000 2.259 252 A HA 0.116 4.436 4.320 -0.000 0.000 0.208 252 A C 0.893 178.403 177.584 -0.123 0.000 1.201 252 A CA 0.343 52.282 52.037 -0.164 0.000 0.824 252 A CB -0.171 18.705 19.000 -0.206 0.000 0.838 252 A HN 0.548 nan 8.150 nan 0.000 0.485 253 L N -0.785 120.391 121.223 -0.079 0.000 3.267 253 L HA 0.191 4.531 4.340 -0.000 0.000 0.289 253 L C 1.470 178.381 176.870 0.068 0.000 1.260 253 L CA -0.195 54.631 54.840 -0.023 0.000 1.034 253 L CB 0.497 42.512 42.059 -0.073 0.000 1.413 253 L HN 0.358 nan 8.230 nan 0.000 0.594 254 L N -0.006 121.267 121.223 0.083 0.000 1.994 254 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 254 L C 2.403 179.347 176.870 0.123 0.000 1.071 254 L CA 2.087 57.000 54.840 0.122 0.000 0.745 254 L CB -0.343 41.806 42.059 0.151 0.000 0.892 254 L HN 0.171 nan 8.230 nan 0.000 0.431 255 S N -0.328 115.459 115.700 0.145 0.000 2.387 255 S HA -0.266 4.204 4.470 -0.000 0.000 0.230 255 S C 1.611 176.265 174.600 0.091 0.000 1.035 255 S CA 1.635 59.916 58.200 0.134 0.000 1.014 255 S CB -0.726 62.577 63.200 0.172 0.000 0.836 255 S HN 0.584 nan 8.310 nan 0.000 0.466 256 D N 0.709 121.164 120.400 0.092 0.000 2.149 256 D HA -0.052 4.588 4.640 -0.000 0.000 0.198 256 D C 2.115 178.456 176.300 0.069 0.000 0.990 256 D CA 1.225 55.277 54.000 0.086 0.000 0.839 256 D CB -0.100 40.783 40.800 0.139 0.000 0.948 256 D HN 0.243 nan 8.370 nan 0.000 0.460 257 S N -1.025 114.724 115.700 0.082 0.000 2.377 257 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 257 S C 2.176 176.805 174.600 0.048 0.000 1.030 257 S CA 1.463 59.704 58.200 0.069 0.000 0.970 257 S CB -0.415 62.842 63.200 0.094 0.000 0.830 257 S HN 0.520 nan 8.310 nan 0.000 0.473 258 T N -0.026 114.559 114.554 0.051 0.000 2.821 258 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 258 T C 1.807 176.517 174.700 0.016 0.000 1.046 258 T CA 1.776 63.894 62.100 0.031 0.000 1.139 258 T CB -0.943 67.941 68.868 0.027 0.000 0.871 258 T HN 0.273 nan 8.240 nan 0.000 0.454 259 T N 2.301 116.865 114.554 0.017 0.000 2.812 259 T HA 0.154 4.504 4.350 -0.000 0.000 0.264 259 T C 1.827 176.514 174.700 -0.022 0.000 1.042 259 T CA 0.610 62.708 62.100 -0.004 0.000 1.140 259 T CB -0.393 68.467 68.868 -0.012 0.000 0.870 259 T HN 0.142 nan 8.240 nan 0.000 0.445 260 L N 1.198 122.410 121.223 -0.017 0.000 2.131 260 L HA -0.012 4.328 4.340 -0.000 0.000 0.210 260 L C 2.558 179.420 176.870 -0.013 0.000 1.092 260 L CA 1.730 56.555 54.840 -0.024 0.000 0.759 260 L CB -1.296 40.757 42.059 -0.010 0.000 0.903 260 L HN 0.247 nan 8.230 nan 0.000 0.435 261 A N -0.331 122.488 122.820 -0.002 0.000 1.854 261 A HA -0.236 4.084 4.320 -0.000 0.000 0.214 261 A C 2.188 179.771 177.584 -0.001 0.000 1.192 261 A CA 1.353 53.390 52.037 0.001 0.000 0.611 261 A CB -0.588 18.416 19.000 0.007 0.000 0.832 261 A HN 0.507 nan 8.150 nan 0.000 0.442 262 E N -0.447 119.751 120.200 -0.003 0.000 2.035 262 E HA -0.287 4.062 4.350 -0.000 0.000 0.204 262 E C 2.242 178.841 176.600 -0.003 0.000 1.025 262 E CA 1.686 58.084 56.400 -0.003 0.000 0.835 262 E CB -0.119 29.579 29.700 -0.004 0.000 0.764 262 E HN 0.355 nan 8.360 nan 0.000 0.457 263 R N 0.039 120.534 120.500 -0.009 0.000 2.096 263 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 263 R C 2.236 178.533 176.300 -0.004 0.000 1.127 263 R CA 1.126 57.221 56.100 -0.007 0.000 0.968 263 R CB -1.105 29.182 30.300 -0.021 0.000 0.861 263 R HN 0.323 nan 8.270 nan 0.000 0.440 264 A N 0.893 123.709 122.820 -0.007 0.000 1.858 264 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 264 A C 2.486 180.074 177.584 0.006 0.000 1.190 264 A CA 1.946 53.982 52.037 -0.002 0.000 0.617 264 A CB -1.197 17.801 19.000 -0.002 0.000 0.827 264 A HN 0.413 nan 8.150 nan 0.000 0.443 265 G N -0.813 107.991 108.800 0.007 0.000 2.408 265 G HA2 0.092 4.052 3.960 -0.000 0.000 0.217 265 G HA3 0.092 4.052 3.960 -0.000 0.000 0.217 265 G C 1.597 176.502 174.900 0.009 0.000 1.150 265 G CA 1.145 46.252 45.100 0.011 0.000 0.776 265 G HN 0.882 nan 8.290 nan 0.000 0.542 266 A N 0.391 123.215 122.820 0.006 0.000 2.225 266 A HA 0.427 4.747 4.320 -0.000 0.000 0.215 266 A C 2.203 179.792 177.584 0.008 0.000 1.164 266 A CA 1.823 53.864 52.037 0.007 0.000 0.710 266 A CB -0.229 18.775 19.000 0.007 0.000 0.780 266 A HN 0.795 nan 8.150 nan 0.000 0.473 267 A N -2.625 120.200 122.820 0.008 0.000 2.508 267 A HA 0.488 4.808 4.320 -0.000 0.000 0.257 267 A C 1.502 179.092 177.584 0.010 0.000 1.226 267 A CA 0.919 52.962 52.037 0.009 0.000 0.947 267 A CB -0.268 18.737 19.000 0.009 0.000 1.079 267 A HN 1.731 nan 8.150 nan 0.000 0.531 268 G N -1.171 107.636 108.800 0.011 0.000 2.176 268 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.232 268 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.232 268 G C 0.173 175.082 174.900 0.016 0.000 0.986 268 G CA 0.047 45.154 45.100 0.012 0.000 0.643 268 G HN 0.797 nan 8.290 nan 0.000 0.522 269 V N 1.442 121.366 119.914 0.017 0.000 2.583 269 V HA 0.580 4.700 4.120 -0.000 0.000 0.287 269 V C 1.243 177.356 176.094 0.032 0.000 1.051 269 V CA 0.428 62.741 62.300 0.023 0.000 1.010 269 V CB 1.653 33.487 31.823 0.018 0.000 0.988 269 V HN 0.566 nan 8.190 nan 0.000 0.478 270 S N 4.412 120.139 115.700 0.045 0.000 2.488 270 S HA 0.350 4.820 4.470 -0.000 0.000 0.278 270 S C -0.537 174.108 174.600 0.075 0.000 1.259 270 S CA -0.390 57.846 58.200 0.061 0.000 1.061 270 S CB 0.211 63.456 63.200 0.076 0.000 0.910 270 S HN 0.516 nan 8.310 nan 0.000 0.491 271 V N 5.845 125.796 119.914 0.061 0.000 2.483 271 V HA 0.473 4.593 4.120 -0.000 0.000 0.297 271 V C -0.201 175.926 176.094 0.055 0.000 1.027 271 V CA -0.682 61.648 62.300 0.049 0.000 0.855 271 V CB 1.752 33.589 31.823 0.024 0.000 0.995 271 V HN 0.888 nan 8.190 nan 0.000 0.424 272 E N 4.262 124.491 120.200 0.049 0.000 2.176 272 E HA 0.593 4.943 4.350 -0.000 0.000 0.267 272 E C -1.542 175.057 176.600 -0.003 0.000 0.893 272 E CA -0.534 55.894 56.400 0.047 0.000 0.761 272 E CB 2.040 31.803 29.700 0.106 0.000 1.133 272 E HN 0.433 nan 8.360 nan 0.000 0.409 273 L N 4.096 125.334 121.223 0.025 0.000 2.438 273 L HA 0.529 4.869 4.340 -0.000 0.000 0.270 273 L C -1.682 175.226 176.870 0.062 0.000 0.972 273 L CA -0.506 54.362 54.840 0.047 0.000 0.831 273 L CB 1.603 43.683 42.059 0.034 0.000 1.273 273 L HN 0.538 nan 8.230 nan 0.000 0.405 274 K N 5.951 126.438 120.400 0.145 0.000 2.376 274 K HA 0.599 4.919 4.320 -0.000 0.000 0.257 274 K C -1.307 175.278 176.600 -0.025 0.000 0.939 274 K CA -0.623 55.654 56.287 -0.017 0.000 0.809 274 K CB 1.779 34.204 32.500 -0.124 0.000 1.121 274 K HN 0.664 nan 8.250 nan 0.000 0.425 275 I N 4.423 124.914 120.570 -0.133 0.000 2.330 275 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 275 I C -0.896 175.148 176.117 -0.122 0.000 1.001 275 I CA -0.883 60.419 61.300 0.004 0.000 1.193 275 I CB 0.713 38.726 38.000 0.022 0.000 1.345 275 I HN 0.478 nan 8.210 nan 0.000 0.461 276 W N 7.785 129.053 121.300 -0.054 0.000 2.351 276 W HA 0.438 5.098 4.660 0.000 0.000 0.311 276 W C -2.406 174.001 176.519 -0.187 0.000 1.168 276 W CA -2.435 54.810 57.345 -0.167 0.000 1.200 276 W CB -0.079 29.168 29.460 -0.355 0.000 1.221 276 W HN 0.198 nan 8.180 nan 0.000 0.519 277 P HA -0.025 nan 4.420 nan 0.000 0.271 277 P C 0.035 177.311 177.300 -0.040 0.000 1.216 277 P CA 0.476 63.572 63.100 -0.006 0.000 0.776 277 P CB 0.581 32.275 31.700 -0.010 0.000 0.881 278 D N -0.116 120.260 120.400 -0.041 0.000 2.911 278 D HA -0.157 4.483 4.640 -0.000 0.000 0.227 278 D C -0.172 176.063 176.300 -0.107 0.000 1.164 278 D CA 1.121 55.088 54.000 -0.055 0.000 0.782 278 D CB -0.566 40.219 40.800 -0.024 0.000 1.094 278 D HN 0.307 nan 8.370 nan 0.000 0.425 279 M N -0.082 119.423 119.600 -0.158 0.000 2.472 279 M HA 0.419 4.898 4.480 -0.000 0.000 0.331 279 M C -2.224 174.021 176.300 -0.091 0.000 1.170 279 M CA -1.815 53.337 55.300 -0.247 0.000 1.009 279 M CB 1.714 33.855 32.600 -0.765 0.000 1.672 279 M HN -0.229 nan 8.290 nan 0.000 0.453 280 P HA 0.236 nan 4.420 nan 0.000 0.285 280 P C -0.777 176.610 177.300 0.146 0.000 1.285 280 P CA -0.552 62.522 63.100 -0.044 0.000 0.854 280 P CB 0.620 32.168 31.700 -0.254 0.000 1.180 281 H N 0.724 119.800 119.070 0.010 0.000 3.209 281 H HA -0.059 4.497 4.556 -0.000 0.000 0.297 281 H C 0.589 176.000 175.328 0.139 0.000 0.936 281 H CA 1.103 57.188 56.048 0.061 0.000 1.392 281 H CB -0.931 28.836 29.762 0.008 0.000 1.349 281 H HN 0.154 nan 8.280 nan 0.000 0.568 282 V N 5.317 125.111 119.914 -0.200 0.000 4.448 282 V HA -0.425 3.695 4.120 -0.000 0.000 0.248 282 V C 1.685 177.789 176.094 0.016 0.000 0.492 282 V CA 1.371 63.558 62.300 -0.187 0.000 0.835 282 V CB -3.172 28.526 31.823 -0.208 0.000 0.834 282 V HN 0.856 nan 8.190 nan 0.000 1.243 283 F N 0.451 120.455 119.950 0.089 0.000 2.214 283 F HA -0.260 4.266 4.527 -0.000 0.000 0.302 283 F C 1.868 177.793 175.800 0.207 0.000 1.063 283 F CA 2.119 60.241 58.000 0.202 0.000 1.319 283 F CB -0.615 38.404 39.000 0.031 0.000 1.046 283 F HN 0.384 nan 8.300 nan 0.000 0.505 284 Q N 0.495 119.869 119.800 -0.709 0.000 2.376 284 Q HA -0.123 4.217 4.340 -0.000 0.000 0.211 284 Q C 1.823 177.694 176.000 -0.214 0.000 0.986 284 Q CA 1.630 57.125 55.803 -0.513 0.000 0.886 284 Q CB -0.569 27.851 28.738 -0.530 0.000 0.927 284 Q HN 0.629 nan 8.270 nan 0.000 0.457 285 M N -0.849 118.629 119.600 -0.204 0.000 2.563 285 M HA 0.036 4.516 4.480 -0.000 0.000 0.231 285 M C -0.390 175.384 176.300 -0.876 0.000 1.136 285 M CA 0.376 55.341 55.300 -0.560 0.000 1.026 285 M CB 0.495 32.642 32.600 -0.757 0.000 1.597 285 M HN 0.159 nan 8.290 nan 0.000 0.495 286 Y N -1.749 118.529 120.300 -0.036 0.000 2.672 286 Y HA 0.356 4.906 4.550 -0.000 0.000 0.272 286 Y C 1.571 177.550 175.900 0.131 0.000 1.055 286 Y CA -0.707 57.414 58.100 0.036 0.000 1.151 286 Y CB -0.471 38.036 38.460 0.078 0.000 1.190 286 Y HN 0.111 nan 8.280 nan 0.000 0.574 287 G N 0.198 109.090 108.800 0.153 0.000 2.535 287 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 287 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 287 G C 1.669 176.648 174.900 0.132 0.000 1.122 287 G CA 0.628 45.805 45.100 0.128 0.000 0.769 287 G HN 0.383 nan 8.290 nan 0.000 0.549 288 K N -0.833 119.697 120.400 0.217 0.000 2.296 288 K HA 0.123 4.443 4.320 -0.000 0.000 0.200 288 K C 1.436 177.978 176.600 -0.098 0.000 1.048 288 K CA 0.612 56.952 56.287 0.088 0.000 0.966 288 K CB -0.062 32.529 32.500 0.151 0.000 0.754 288 K HN 0.320 nan 8.250 nan 0.000 0.466 289 F N -0.113 119.763 119.950 -0.122 0.000 2.514 289 F HA 0.123 4.650 4.527 -0.000 0.000 0.281 289 F C 0.554 176.256 175.800 -0.164 0.000 1.060 289 F CA -0.450 57.387 58.000 -0.272 0.000 1.397 289 F CB 0.355 38.863 39.000 -0.820 0.000 1.129 289 F HN -0.222 nan 8.300 nan 0.000 0.620 290 V N -0.072 119.924 119.914 0.137 0.000 2.531 290 V HA 0.380 4.500 4.120 -0.000 0.000 0.301 290 V C 0.515 176.689 176.094 0.135 0.000 1.034 290 V CA -0.961 61.427 62.300 0.147 0.000 0.865 290 V CB 1.337 33.292 31.823 0.221 0.000 0.995 290 V HN 0.364 nan 8.190 nan 0.000 0.424 291 N N 4.244 123.002 118.700 0.097 0.000 2.453 291 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 291 N C 1.495 177.064 175.510 0.099 0.000 1.041 291 N CA 1.493 54.594 53.050 0.085 0.000 0.900 291 N CB -0.083 38.445 38.487 0.068 0.000 0.961 291 N HN 0.966 nan 8.380 nan 0.000 0.443 292 A N 0.652 123.533 122.820 0.102 0.000 2.084 292 A HA 0.073 4.393 4.320 -0.000 0.000 0.221 292 A C 2.419 180.075 177.584 0.119 0.000 1.161 292 A CA 1.741 53.819 52.037 0.069 0.000 0.653 292 A CB -0.744 18.228 19.000 -0.048 0.000 0.802 292 A HN 0.531 nan 8.150 nan 0.000 0.457 293 A N -0.503 122.448 122.820 0.218 0.000 1.930 293 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 293 A C 1.836 179.427 177.584 0.011 0.000 1.176 293 A CA 1.679 53.827 52.037 0.184 0.000 0.632 293 A CB -0.425 18.683 19.000 0.180 0.000 0.819 293 A HN 0.470 nan 8.150 nan 0.000 0.445 294 D N 0.238 120.664 120.400 0.044 0.000 2.117 294 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 294 D C 1.724 178.052 176.300 0.047 0.000 0.987 294 D CA 1.278 55.297 54.000 0.032 0.000 0.829 294 D CB -0.228 40.599 40.800 0.046 0.000 0.961 294 D HN 0.475 nan 8.370 nan 0.000 0.460 295 I N -0.141 120.473 120.570 0.072 0.000 2.163 295 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 295 I C 2.531 178.743 176.117 0.160 0.000 1.085 295 I CA 1.056 62.448 61.300 0.153 0.000 1.347 295 I CB -0.520 37.638 38.000 0.263 0.000 1.044 295 I HN 0.026 nan 8.210 nan 0.000 0.408 296 S N 1.372 116.986 115.700 -0.144 0.000 2.354 296 S HA -0.198 4.272 4.470 -0.000 0.000 0.219 296 S C 2.102 176.767 174.600 0.108 0.000 1.035 296 S CA 1.687 59.747 58.200 -0.235 0.000 1.037 296 S CB -0.445 62.310 63.200 -0.743 0.000 0.956 296 S HN 0.345 nan 8.310 nan 0.000 0.428 297 I N 1.155 121.722 120.570 -0.005 0.000 2.248 297 I HA -0.219 3.950 4.170 -0.000 0.000 0.248 297 I C 2.647 178.828 176.117 0.107 0.000 1.107 297 I CA 1.599 62.919 61.300 0.033 0.000 1.373 297 I CB -0.413 37.578 38.000 -0.015 0.000 1.055 297 I HN 0.295 nan 8.210 nan 0.000 0.418 298 K N 1.425 121.901 120.400 0.126 0.000 2.002 298 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 298 K C 1.935 178.672 176.600 0.228 0.000 1.048 298 K CA 1.677 58.056 56.287 0.153 0.000 0.930 298 K CB -0.160 32.423 32.500 0.137 0.000 0.714 298 K HN 0.322 nan 8.250 nan 0.000 0.438 299 E N -0.101 120.278 120.200 0.299 0.000 2.077 299 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 299 E C 2.036 178.855 176.600 0.365 0.000 0.989 299 E CA 1.405 58.033 56.400 0.380 0.000 0.800 299 E CB -0.168 29.823 29.700 0.485 0.000 0.746 299 E HN 0.315 nan 8.360 nan 0.000 0.452 300 I N 0.767 121.507 120.570 0.283 0.000 2.264 300 I HA -0.343 3.827 4.170 -0.000 0.000 0.248 300 I C 2.348 178.600 176.117 0.224 0.000 1.111 300 I CA 0.760 62.138 61.300 0.130 0.000 1.382 300 I CB -0.384 37.628 38.000 0.021 0.000 1.060 300 I HN 0.274 nan 8.210 nan 0.000 0.418 301 C N -0.391 119.036 119.300 0.212 0.000 2.466 301 C HA -0.155 4.305 4.460 -0.000 0.000 0.278 301 C C 2.853 177.975 174.990 0.219 0.000 1.288 301 C CA 0.876 60.009 59.018 0.191 0.000 1.722 301 C CB -1.253 26.574 27.740 0.145 0.000 2.017 301 C HN 0.549 nan 8.230 nan 0.000 0.488 302 H N -1.153 118.022 119.070 0.176 0.000 2.387 302 H HA -0.215 4.341 4.556 -0.000 0.000 0.299 302 H C 2.019 177.453 175.328 0.178 0.000 1.090 302 H CA 2.099 58.237 56.048 0.151 0.000 1.332 302 H CB -0.403 29.450 29.762 0.152 0.000 1.386 302 H HN 0.679 nan 8.280 nan 0.000 0.516 303 W N 0.403 121.690 121.300 -0.023 0.000 2.388 303 W HA -0.057 4.603 4.660 -0.000 0.000 0.294 303 W C 1.846 178.312 176.519 -0.088 0.000 1.212 303 W CA 1.436 58.735 57.345 -0.076 0.000 1.271 303 W CB -0.151 29.312 29.460 0.005 0.000 1.126 303 W HN 0.200 nan 8.180 nan 0.000 0.535 304 I N -0.031 120.722 120.570 0.306 0.000 2.353 304 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 304 I C 2.413 178.488 176.117 -0.070 0.000 1.119 304 I CA 1.351 62.747 61.300 0.159 0.000 1.417 304 I CB -0.650 37.481 38.000 0.218 0.000 1.078 304 I HN -0.128 nan 8.210 nan 0.000 0.421 305 S N 1.089 116.744 115.700 -0.076 0.000 2.348 305 S HA -0.162 4.308 4.470 -0.000 0.000 0.221 305 S C 2.256 176.735 174.600 -0.201 0.000 1.033 305 S CA 1.364 59.498 58.200 -0.110 0.000 1.010 305 S CB -0.417 62.737 63.200 -0.077 0.000 0.891 305 S HN 0.536 nan 8.310 nan 0.000 0.442 306 A N 1.473 124.099 122.820 -0.324 0.000 2.139 306 A HA -0.101 4.219 4.320 -0.000 0.000 0.221 306 A C 1.902 179.269 177.584 -0.362 0.000 1.159 306 A CA 1.119 52.945 52.037 -0.350 0.000 0.662 306 A CB -0.311 18.421 19.000 -0.445 0.000 0.796 306 A HN 0.227 nan 8.150 nan 0.000 0.463 307 R N -0.910 119.340 120.500 -0.416 0.000 2.317 307 R HA 0.371 4.711 4.340 -0.000 0.000 0.208 307 R C 0.136 176.313 176.300 -0.204 0.000 0.914 307 R CA 0.248 56.111 56.100 -0.394 0.000 1.060 307 R CB -0.294 29.680 30.300 -0.545 0.000 1.015 307 R HN 0.544 nan 8.270 nan 0.000 0.498 308 I N 0.000 120.479 120.570 -0.151 0.000 2.984 308 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 308 I CA 0.000 61.248 61.300 -0.086 0.000 1.566 308 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 308 I HN 0.000 nan 8.210 nan 0.000 0.494