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 2r2f_1_A DATA FIRST_RESID 4 DATA SEQUENCE SRISAINWNK IQDDKDLEVW NRLTSNFWLP EKVPLSNDIP AWQTLSAAEQ DATA SEQUENCE QLTIRVFTGL TLLDTIQNIA GAPSLMADAI TPHEEAVLSN ISFMEAVHAR DATA SEQUENCE SYSSIFSTLC QTKEVDAAYA WSEENPPLQR KAQIILAHYV SDEPLKKKIA DATA SEQUENCE SVFLESFLFY SGFWLPMYFS SRGKLTNTAD LIRLIIRDEA VHGYYIGYKY DATA SEQUENCE QIALQKLSAI EREELKLFAL DLLMELYDNE IRYTEALYAE TGWVNDVKAF DATA SEQUENCE LCYNANKALM NLGYEALFPP EMADVNPAIL AALSPN 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.589 174.600 -0.019 0.000 1.055 4 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 4 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 5 R N 2.869 123.357 120.500 -0.019 0.000 0.578 5 R HA 0.457 4.797 4.340 -0.001 0.000 0.048 5 R C 0.225 176.510 176.300 -0.026 0.000 0.480 5 R CA 0.113 56.201 56.100 -0.020 0.000 2.166 5 R CB -0.004 30.286 30.300 -0.017 0.000 0.498 5 R HN 0.595 nan 8.270 nan 0.000 0.803 6 I N 0.722 121.276 120.570 -0.027 0.000 2.437 6 I HA 0.169 4.339 4.170 -0.001 0.000 0.298 6 I C -0.262 175.832 176.117 -0.039 0.000 0.984 6 I CA -0.269 61.009 61.300 -0.036 0.000 1.214 6 I CB 2.038 40.017 38.000 -0.034 0.000 1.365 6 I HN 0.331 nan 8.210 nan 0.000 0.469 7 S N 3.496 119.165 115.700 -0.051 0.000 2.608 7 S HA 0.619 5.089 4.470 -0.001 0.000 0.291 7 S C 0.043 174.606 174.600 -0.061 0.000 1.146 7 S CA -0.730 57.440 58.200 -0.051 0.000 1.043 7 S CB 1.786 64.952 63.200 -0.056 0.000 1.037 7 S HN 0.712 nan 8.310 nan 0.000 0.520 8 A N 2.085 124.876 122.820 -0.048 0.000 2.477 8 A HA 0.345 4.665 4.320 -0.001 0.000 0.246 8 A C 0.123 177.662 177.584 -0.075 0.000 1.078 8 A CA -0.251 51.759 52.037 -0.045 0.000 0.770 8 A CB -0.249 18.738 19.000 -0.022 0.000 1.011 8 A HN 0.870 nan 8.150 nan 0.000 0.494 9 I N 2.477 122.990 120.570 -0.096 0.000 2.496 9 I HA 0.079 4.249 4.170 -0.001 0.000 0.285 9 I C -0.045 176.008 176.117 -0.105 0.000 1.080 9 I CA -0.160 61.019 61.300 -0.202 0.000 1.404 9 I CB 0.381 38.207 38.000 -0.289 0.000 1.403 9 I HN 0.685 nan 8.210 nan 0.000 0.539 10 N N 7.203 125.823 118.700 -0.134 0.000 2.518 10 N HA 0.132 4.871 4.740 -0.001 0.000 0.254 10 N C -0.432 175.130 175.510 0.087 0.000 0.979 10 N CA -0.414 52.647 53.050 0.018 0.000 0.930 10 N CB 0.768 39.265 38.487 0.017 0.000 1.152 10 N HN 0.635 nan 8.380 nan 0.000 0.505 11 W N 1.985 123.324 121.300 0.066 0.000 3.292 11 W HA 0.246 4.905 4.660 -0.001 0.000 0.263 11 W C 0.942 177.459 176.519 -0.004 0.000 1.318 11 W CA -0.277 57.104 57.345 0.060 0.000 1.663 11 W CB 0.270 29.704 29.460 -0.043 0.000 1.114 11 W HN 0.449 nan 8.180 nan 0.000 0.706 12 N N 0.078 118.875 118.700 0.161 0.000 2.214 12 N HA 0.034 4.774 4.740 -0.001 0.000 0.214 12 N C 0.686 176.218 175.510 0.036 0.000 1.132 12 N CA 0.346 53.449 53.050 0.087 0.000 0.856 12 N CB 0.386 38.918 38.487 0.075 0.000 1.020 12 N HN 0.020 nan 8.380 nan 0.000 0.509 13 K N 1.115 121.526 120.400 0.019 0.000 2.792 13 K HA 0.252 4.572 4.320 -0.001 0.000 0.207 13 K C 0.051 176.591 176.600 -0.100 0.000 1.103 13 K CA -0.527 55.753 56.287 -0.012 0.000 1.048 13 K CB 0.909 33.419 32.500 0.017 0.000 0.777 13 K HN -0.024 nan 8.250 nan 0.000 0.468 14 I N 1.997 122.434 120.570 -0.222 0.000 2.919 14 I HA -0.190 3.980 4.170 -0.001 0.000 0.303 14 I C 1.452 177.425 176.117 -0.240 0.000 1.221 14 I CA 1.076 62.108 61.300 -0.448 0.000 1.444 14 I CB 0.098 37.930 38.000 -0.280 0.000 1.331 14 I HN 0.304 nan 8.210 nan 0.000 0.572 15 Q N 2.580 122.236 119.800 -0.240 0.000 2.392 15 Q HA 0.094 4.433 4.340 -0.001 0.000 0.219 15 Q C -0.147 175.828 176.000 -0.041 0.000 0.895 15 Q CA 0.352 56.107 55.803 -0.080 0.000 0.929 15 Q CB 0.842 29.568 28.738 -0.019 0.000 1.077 15 Q HN 0.604 nan 8.270 nan 0.000 0.532 16 D N 0.059 120.429 120.400 -0.051 0.000 2.478 16 D HA 0.057 4.696 4.640 -0.001 0.000 0.240 16 D C -0.432 175.887 176.300 0.032 0.000 1.364 16 D CA -0.219 53.803 54.000 0.035 0.000 0.987 16 D CB 1.236 42.107 40.800 0.118 0.000 1.328 16 D HN -0.173 nan 8.370 nan 0.000 0.584 17 D N 2.339 122.757 120.400 0.031 0.000 2.239 17 D HA -0.203 4.437 4.640 -0.001 0.000 0.202 17 D C 1.572 177.919 176.300 0.078 0.000 0.993 17 D CA 0.966 54.990 54.000 0.039 0.000 0.874 17 D CB 0.355 41.176 40.800 0.036 0.000 0.922 17 D HN 0.394 nan 8.370 nan 0.000 0.464 18 K N 0.809 121.265 120.400 0.094 0.000 2.097 18 K HA -0.139 4.180 4.320 -0.001 0.000 0.206 18 K C 1.368 178.106 176.600 0.230 0.000 1.049 18 K CA 1.239 57.593 56.287 0.112 0.000 0.933 18 K CB 0.032 32.524 32.500 -0.013 0.000 0.717 18 K HN -0.066 nan 8.250 nan 0.000 0.442 19 D N 0.227 120.784 120.400 0.262 0.000 2.104 19 D HA -0.182 4.458 4.640 -0.001 0.000 0.194 19 D C 1.770 178.242 176.300 0.288 0.000 0.994 19 D CA 1.090 55.262 54.000 0.287 0.000 0.830 19 D CB -0.270 40.647 40.800 0.194 0.000 0.959 19 D HN 0.162 nan 8.370 nan 0.000 0.452 20 L N 1.184 122.551 121.223 0.240 0.000 2.093 20 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 20 L C 1.905 178.961 176.870 0.309 0.000 1.085 20 L CA 1.605 56.657 54.840 0.352 0.000 0.755 20 L CB -0.370 41.834 42.059 0.240 0.000 0.904 20 L HN -0.030 nan 8.230 nan 0.000 0.435 21 E N -1.070 119.252 120.200 0.203 0.000 2.051 21 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 21 E C 2.145 178.832 176.600 0.144 0.000 0.991 21 E CA 1.647 58.138 56.400 0.152 0.000 0.799 21 E CB -0.237 29.533 29.700 0.116 0.000 0.748 21 E HN 0.378 nan 8.360 nan 0.000 0.449 22 V N 1.380 121.372 119.914 0.131 0.000 2.358 22 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 22 V C 1.997 178.137 176.094 0.077 0.000 1.047 22 V CA 1.586 63.909 62.300 0.038 0.000 1.035 22 V CB -0.689 30.990 31.823 -0.240 0.000 0.658 22 V HN 0.553 nan 8.190 nan 0.000 0.452 23 W N 1.541 122.854 121.300 0.022 0.000 2.338 23 W HA -0.218 4.442 4.660 -0.001 0.000 0.304 23 W C 2.196 178.738 176.519 0.038 0.000 1.212 23 W CA 2.070 59.460 57.345 0.076 0.000 1.264 23 W CB -0.527 29.074 29.460 0.236 0.000 1.142 23 W HN 0.342 nan 8.180 nan 0.000 0.512 24 N N 0.579 119.389 118.700 0.184 0.000 2.142 24 N HA -0.175 4.564 4.740 -0.001 0.000 0.186 24 N C 1.954 177.441 175.510 -0.039 0.000 1.023 24 N CA 1.604 54.684 53.050 0.049 0.000 0.852 24 N CB -0.723 37.845 38.487 0.134 0.000 0.998 24 N HN 0.285 nan 8.380 nan 0.000 0.424 25 R N 0.883 121.384 120.500 0.001 0.000 2.062 25 R HA 0.030 4.370 4.340 -0.001 0.000 0.231 25 R C 2.293 178.580 176.300 -0.023 0.000 1.136 25 R CA 0.831 56.929 56.100 -0.003 0.000 0.948 25 R CB -0.223 30.088 30.300 0.019 0.000 0.845 25 R HN 0.132 nan 8.270 nan 0.000 0.430 26 L N 0.154 121.351 121.223 -0.043 0.000 2.012 26 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 26 L C 2.731 179.546 176.870 -0.092 0.000 1.073 26 L CA 2.068 56.890 54.840 -0.030 0.000 0.748 26 L CB -1.010 41.036 42.059 -0.021 0.000 0.891 26 L HN 0.465 nan 8.230 nan 0.000 0.431 27 T N -3.961 110.408 114.554 -0.307 0.000 2.746 27 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 27 T C 1.993 176.631 174.700 -0.104 0.000 1.039 27 T CA 1.468 63.369 62.100 -0.332 0.000 1.142 27 T CB -0.506 67.938 68.868 -0.707 0.000 0.866 27 T HN 0.176 nan 8.240 nan 0.000 0.444 28 S N 2.380 118.028 115.700 -0.086 0.000 2.399 28 S HA -0.038 4.432 4.470 -0.001 0.000 0.231 28 S C 1.639 176.278 174.600 0.065 0.000 1.022 28 S CA 0.893 59.090 58.200 -0.004 0.000 0.983 28 S CB -0.445 62.749 63.200 -0.010 0.000 0.803 28 S HN 0.546 nan 8.310 nan 0.000 0.480 29 N N 0.941 119.689 118.700 0.080 0.000 2.362 29 N HA 0.166 4.906 4.740 -0.001 0.000 0.204 29 N C -0.128 175.536 175.510 0.257 0.000 1.166 29 N CA -0.129 53.000 53.050 0.131 0.000 0.831 29 N CB -0.369 38.178 38.487 0.100 0.000 1.008 29 N HN 0.333 nan 8.380 nan 0.000 0.472 30 F N 2.833 122.833 119.950 0.082 0.000 2.629 30 F HA 0.093 4.619 4.527 -0.001 0.000 0.369 30 F C 0.349 176.257 175.800 0.180 0.000 1.125 30 F CA -0.279 57.762 58.000 0.068 0.000 1.330 30 F CB 0.362 39.366 39.000 0.008 0.000 1.071 30 F HN 0.085 nan 8.300 nan 0.000 0.595 31 W N 5.989 126.671 121.300 -1.030 0.000 3.005 31 W HA 0.654 5.314 4.660 -0.001 0.000 0.343 31 W C -2.670 173.333 176.519 -0.860 0.000 1.243 31 W CA -1.488 55.373 57.345 -0.806 0.000 1.186 31 W CB 0.699 29.927 29.460 -0.387 0.000 1.453 31 W HN 0.571 nan 8.180 nan 0.000 0.575 32 L N 1.938 122.931 121.223 -0.383 0.000 2.393 32 L HA 0.359 4.699 4.340 -0.001 0.000 0.260 32 L C -1.188 175.700 176.870 0.031 0.000 1.002 32 L CA -2.083 52.528 54.840 -0.381 0.000 0.818 32 L CB 3.304 45.213 42.059 -0.251 0.000 1.369 32 L HN 0.082 nan 8.230 nan 0.000 0.412 33 P HA -0.168 nan 4.420 nan 0.000 0.218 33 P C 0.680 177.994 177.300 0.023 0.000 1.148 33 P CA 1.276 64.433 63.100 0.095 0.000 0.822 33 P CB 0.463 32.159 31.700 -0.007 0.000 0.784 34 E N 0.027 120.223 120.200 -0.006 0.000 2.331 34 E HA -0.132 4.217 4.350 -0.001 0.000 0.199 34 E C 1.824 178.422 176.600 -0.003 0.000 1.008 34 E CA 0.920 57.316 56.400 -0.008 0.000 0.843 34 E CB -0.473 29.223 29.700 -0.006 0.000 0.761 34 E HN 0.215 nan 8.360 nan 0.000 0.507 35 K N -0.099 120.306 120.400 0.009 0.000 2.418 35 K HA 0.098 4.418 4.320 -0.001 0.000 0.195 35 K C -0.037 176.551 176.600 -0.020 0.000 1.035 35 K CA 0.170 56.459 56.287 0.003 0.000 1.003 35 K CB 0.422 32.931 32.500 0.016 0.000 0.793 35 K HN 0.003 nan 8.250 nan 0.000 0.494 36 V N 2.995 122.892 119.914 -0.028 0.000 2.427 36 V HA 0.169 4.289 4.120 -0.001 0.000 0.286 36 V C -2.310 173.752 176.094 -0.054 0.000 1.034 36 V CA -1.790 60.471 62.300 -0.065 0.000 0.893 36 V CB 1.492 33.251 31.823 -0.107 0.000 0.982 36 V HN -0.075 nan 8.190 nan 0.000 0.452 37 P HA 0.181 nan 4.420 nan 0.000 0.235 37 P C 1.039 178.315 177.300 -0.041 0.000 1.720 37 P CA 0.155 63.231 63.100 -0.041 0.000 1.003 37 P CB -0.063 31.614 31.700 -0.039 0.000 1.968 38 L N 0.131 121.328 121.223 -0.044 0.000 2.127 38 L HA -0.226 4.113 4.340 -0.001 0.000 0.211 38 L C 2.366 179.218 176.870 -0.029 0.000 1.089 38 L CA 1.957 56.772 54.840 -0.042 0.000 0.757 38 L CB -0.991 41.036 42.059 -0.053 0.000 0.899 38 L HN 0.281 nan 8.230 nan 0.000 0.434 39 S N -0.813 114.872 115.700 -0.026 0.000 2.440 39 S HA -0.211 4.259 4.470 -0.001 0.000 0.238 39 S C 1.379 175.974 174.600 -0.007 0.000 1.010 39 S CA 1.472 59.662 58.200 -0.017 0.000 0.972 39 S CB -0.841 62.351 63.200 -0.014 0.000 0.774 39 S HN 0.561 nan 8.310 nan 0.000 0.501 40 N N 1.044 119.738 118.700 -0.009 0.000 2.521 40 N HA 0.048 4.788 4.740 -0.001 0.000 0.188 40 N C 0.145 175.659 175.510 0.008 0.000 1.146 40 N CA 0.568 53.615 53.050 -0.004 0.000 0.893 40 N CB 0.059 38.538 38.487 -0.014 0.000 0.975 40 N HN 0.379 nan 8.380 nan 0.000 0.451 41 D N 0.193 120.605 120.400 0.019 0.000 2.379 41 D HA 0.141 4.780 4.640 -0.001 0.000 0.208 41 D C 1.723 178.082 176.300 0.098 0.000 1.065 41 D CA -0.057 53.974 54.000 0.052 0.000 0.848 41 D CB 0.365 41.203 40.800 0.064 0.000 0.949 41 D HN 0.229 nan 8.370 nan 0.000 0.509 42 I N 1.574 122.186 120.570 0.070 0.000 2.151 42 I HA -0.235 3.934 4.170 -0.001 0.000 0.243 42 I C -0.622 175.581 176.117 0.144 0.000 1.080 42 I CA 1.437 62.798 61.300 0.102 0.000 1.339 42 I CB -1.254 36.775 38.000 0.048 0.000 1.039 42 I HN 0.025 nan 8.210 nan 0.000 0.409 43 P HA -0.130 nan 4.420 nan 0.000 0.215 43 P C 1.563 178.894 177.300 0.052 0.000 1.157 43 P CA 1.753 64.888 63.100 0.059 0.000 0.863 43 P CB -0.019 31.698 31.700 0.028 0.000 0.787 44 A N -0.370 122.478 122.820 0.048 0.000 1.883 44 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 44 A C 2.214 179.799 177.584 0.001 0.000 1.186 44 A CA 1.522 53.561 52.037 0.004 0.000 0.624 44 A CB -2.082 16.919 19.000 0.002 0.000 0.822 44 A HN 0.313 nan 8.150 nan 0.000 0.444 45 W N 0.484 121.733 121.300 -0.084 0.000 2.325 45 W HA -0.251 4.409 4.660 -0.001 0.000 0.299 45 W C 1.800 178.276 176.519 -0.072 0.000 1.215 45 W CA 2.300 59.596 57.345 -0.083 0.000 1.244 45 W CB -0.264 29.180 29.460 -0.027 0.000 1.140 45 W HN 0.421 nan 8.180 nan 0.000 0.523 46 Q N -0.244 119.573 119.800 0.029 0.000 2.291 46 Q HA -0.136 4.203 4.340 -0.001 0.000 0.205 46 Q C 2.313 178.233 176.000 -0.134 0.000 0.970 46 Q CA 2.537 58.313 55.803 -0.044 0.000 0.876 46 Q CB -0.622 28.140 28.738 0.041 0.000 0.935 46 Q HN 0.333 nan 8.270 nan 0.000 0.455 47 T N -3.078 111.390 114.554 -0.144 0.000 3.129 47 T HA 0.192 4.542 4.350 -0.001 0.000 0.251 47 T C 0.548 175.130 174.700 -0.197 0.000 1.117 47 T CA -0.141 61.876 62.100 -0.138 0.000 1.034 47 T CB -0.012 68.797 68.868 -0.098 0.000 0.968 47 T HN 0.017 nan 8.240 nan 0.000 0.526 48 L N 2.990 124.011 121.223 -0.337 0.000 2.375 48 L HA 0.426 4.766 4.340 -0.001 0.000 0.271 48 L C 0.997 177.689 176.870 -0.296 0.000 1.107 48 L CA -0.941 53.674 54.840 -0.375 0.000 0.806 48 L CB 1.049 42.718 42.059 -0.650 0.000 1.146 48 L HN 0.309 nan 8.230 nan 0.000 0.447 49 S N 1.419 117.013 115.700 -0.177 0.000 2.608 49 S HA 0.226 4.695 4.470 -0.001 0.000 0.261 49 S C 1.116 175.610 174.600 -0.178 0.000 1.314 49 S CA -0.127 57.990 58.200 -0.139 0.000 0.992 49 S CB 1.373 64.526 63.200 -0.078 0.000 0.935 49 S HN 0.705 nan 8.310 nan 0.000 0.564 50 A N 1.558 124.296 122.820 -0.136 0.000 1.933 50 A HA 0.120 4.440 4.320 -0.001 0.000 0.218 50 A C 2.397 179.907 177.584 -0.123 0.000 1.175 50 A CA 1.828 53.790 52.037 -0.126 0.000 0.628 50 A CB -1.684 17.266 19.000 -0.084 0.000 0.814 50 A HN 1.344 nan 8.150 nan 0.000 0.444 51 A N -0.285 122.468 122.820 -0.112 0.000 1.930 51 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 51 A C 1.913 179.433 177.584 -0.107 0.000 1.175 51 A CA 1.618 53.585 52.037 -0.117 0.000 0.627 51 A CB -0.477 18.451 19.000 -0.120 0.000 0.815 51 A HN 0.635 nan 8.150 nan 0.000 0.443 52 E N -0.379 119.778 120.200 -0.072 0.000 2.150 52 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 52 E C 2.280 178.842 176.600 -0.063 0.000 0.985 52 E CA 1.173 57.594 56.400 0.036 0.000 0.814 52 E CB -0.144 29.646 29.700 0.150 0.000 0.752 52 E HN 0.735 nan 8.360 nan 0.000 0.466 53 Q N 0.505 120.162 119.800 -0.238 0.000 2.046 53 Q HA -0.202 4.138 4.340 -0.001 0.000 0.200 53 Q C 2.241 178.230 176.000 -0.019 0.000 0.975 53 Q CA 1.119 56.733 55.803 -0.314 0.000 0.836 53 Q CB -0.129 28.339 28.738 -0.451 0.000 0.896 53 Q HN 0.284 nan 8.270 nan 0.000 0.428 54 Q N 0.711 120.467 119.800 -0.074 0.000 2.050 54 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 54 Q C 2.176 178.064 176.000 -0.188 0.000 0.980 54 Q CA 1.101 56.839 55.803 -0.108 0.000 0.840 54 Q CB -0.082 28.563 28.738 -0.154 0.000 0.898 54 Q HN 0.294 nan 8.270 nan 0.000 0.424 55 L N 0.574 121.678 121.223 -0.197 0.000 2.013 55 L HA -0.201 4.139 4.340 -0.001 0.000 0.212 55 L C 2.126 178.856 176.870 -0.233 0.000 1.073 55 L CA 2.461 57.133 54.840 -0.278 0.000 0.753 55 L CB -1.036 40.893 42.059 -0.218 0.000 0.890 55 L HN 0.211 nan 8.230 nan 0.000 0.432 56 T N 0.130 114.635 114.554 -0.082 0.000 2.708 56 T HA -0.163 4.187 4.350 -0.001 0.000 0.266 56 T C 1.981 176.580 174.700 -0.169 0.000 1.037 56 T CA 2.092 64.113 62.100 -0.133 0.000 1.146 56 T CB -0.399 68.540 68.868 0.118 0.000 0.865 56 T HN 0.372 nan 8.240 nan 0.000 0.435 57 I N 0.693 121.302 120.570 0.064 0.000 2.226 57 I HA -0.194 3.975 4.170 -0.001 0.000 0.245 57 I C 2.833 178.975 176.117 0.042 0.000 1.100 57 I CA 1.389 62.786 61.300 0.161 0.000 1.374 57 I CB -0.399 37.632 38.000 0.051 0.000 1.057 57 I HN 0.141 nan 8.210 nan 0.000 0.413 58 R N 0.286 120.661 120.500 -0.209 0.000 2.073 58 R HA -0.116 4.224 4.340 -0.001 0.000 0.234 58 R C 2.367 178.611 176.300 -0.094 0.000 1.134 58 R CA 1.266 57.116 56.100 -0.417 0.000 0.952 58 R CB -0.564 28.991 30.300 -1.242 0.000 0.850 58 R HN 0.202 nan 8.270 nan 0.000 0.433 59 V N 0.789 120.626 119.914 -0.128 0.000 2.287 59 V HA -0.262 3.858 4.120 -0.001 0.000 0.248 59 V C 2.096 178.334 176.094 0.241 0.000 1.053 59 V CA 1.777 64.109 62.300 0.053 0.000 1.027 59 V CB -0.520 31.271 31.823 -0.053 0.000 0.646 59 V HN 0.166 nan 8.190 nan 0.000 0.447 60 F N 0.688 120.716 119.950 0.131 0.000 2.234 60 F HA -0.108 4.418 4.527 -0.001 0.000 0.299 60 F C 2.598 178.325 175.800 -0.122 0.000 1.087 60 F CA 1.511 59.486 58.000 -0.040 0.000 1.340 60 F CB -1.745 37.370 39.000 0.190 0.000 1.031 60 F HN 0.155 nan 8.300 nan 0.000 0.500 61 T N -0.589 114.165 114.554 0.333 0.000 2.821 61 T HA -0.083 4.267 4.350 -0.001 0.000 0.267 61 T C 2.386 177.118 174.700 0.053 0.000 1.046 61 T CA 1.298 63.470 62.100 0.120 0.000 1.139 61 T CB -0.845 68.020 68.868 -0.004 0.000 0.871 61 T HN 0.382 nan 8.240 nan 0.000 0.454 62 G N 1.617 110.530 108.800 0.188 0.000 2.418 62 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.217 62 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.217 62 G C 1.454 176.318 174.900 -0.060 0.000 1.158 62 G CA 0.475 45.654 45.100 0.131 0.000 0.771 62 G HN 0.453 nan 8.290 nan 0.000 0.545 63 L N 0.520 121.673 121.223 -0.116 0.000 2.093 63 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 63 L C 3.135 179.964 176.870 -0.068 0.000 1.085 63 L CA 1.434 56.144 54.840 -0.218 0.000 0.755 63 L CB -0.957 40.985 42.059 -0.196 0.000 0.904 63 L HN 0.151 nan 8.230 nan 0.000 0.435 64 T N 0.611 115.065 114.554 -0.167 0.000 2.746 64 T HA -0.204 4.145 4.350 -0.001 0.000 0.267 64 T C 1.863 176.656 174.700 0.155 0.000 1.039 64 T CA 1.468 63.623 62.100 0.092 0.000 1.142 64 T CB -0.304 68.629 68.868 0.108 0.000 0.866 64 T HN 0.139 nan 8.240 nan 0.000 0.444 65 L N 1.148 122.409 121.223 0.062 0.000 1.989 65 L HA -0.008 4.332 4.340 -0.001 0.000 0.211 65 L C 2.196 179.130 176.870 0.106 0.000 1.071 65 L CA 1.618 56.499 54.840 0.068 0.000 0.749 65 L CB -0.903 41.152 42.059 -0.006 0.000 0.890 65 L HN 0.252 nan 8.230 nan 0.000 0.431 66 L N -0.622 120.627 121.223 0.044 0.000 2.012 66 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 66 L C 2.330 179.485 176.870 0.475 0.000 1.073 66 L CA 1.729 56.630 54.840 0.102 0.000 0.748 66 L CB -0.910 40.880 42.059 -0.448 0.000 0.891 66 L HN 0.353 nan 8.230 nan 0.000 0.431 67 D N -0.817 119.994 120.400 0.685 0.000 2.178 67 D HA -0.118 4.521 4.640 -0.001 0.000 0.202 67 D C 2.114 178.607 176.300 0.321 0.000 0.974 67 D CA 1.428 55.762 54.000 0.556 0.000 0.841 67 D CB 0.057 41.177 40.800 0.534 0.000 0.953 67 D HN 0.321 nan 8.370 nan 0.000 0.478 68 T N 1.244 115.963 114.554 0.276 0.000 2.746 68 T HA -0.082 4.268 4.350 -0.001 0.000 0.267 68 T C 2.238 177.052 174.700 0.190 0.000 1.039 68 T CA 0.541 62.764 62.100 0.205 0.000 1.142 68 T CB -0.054 68.927 68.868 0.188 0.000 0.866 68 T HN 0.167 nan 8.240 nan 0.000 0.444 69 I N 0.758 121.458 120.570 0.216 0.000 2.226 69 I HA -0.179 3.991 4.170 -0.001 0.000 0.245 69 I C 2.811 179.080 176.117 0.254 0.000 1.100 69 I CA 1.167 62.606 61.300 0.231 0.000 1.374 69 I CB -0.307 37.840 38.000 0.244 0.000 1.057 69 I HN 0.171 nan 8.210 nan 0.000 0.413 70 Q N 1.047 121.019 119.800 0.287 0.000 2.170 70 Q HA -0.223 4.117 4.340 -0.001 0.000 0.203 70 Q C 1.826 177.888 176.000 0.102 0.000 0.976 70 Q CA 1.835 57.773 55.803 0.224 0.000 0.858 70 Q CB -0.381 28.521 28.738 0.273 0.000 0.907 70 Q HN 0.495 nan 8.270 nan 0.000 0.433 71 N N -1.055 117.712 118.700 0.111 0.000 2.135 71 N HA -0.111 4.629 4.740 -0.001 0.000 0.186 71 N C 1.679 177.227 175.510 0.062 0.000 1.027 71 N CA 1.143 54.232 53.050 0.065 0.000 0.849 71 N CB -0.009 38.523 38.487 0.074 0.000 1.002 71 N HN 0.278 nan 8.380 nan 0.000 0.425 72 I N 0.377 120.998 120.570 0.086 0.000 2.235 72 I HA -0.095 4.074 4.170 -0.001 0.000 0.241 72 I C 2.226 178.378 176.117 0.059 0.000 1.085 72 I CA 1.187 62.534 61.300 0.078 0.000 1.378 72 I CB -0.118 37.941 38.000 0.098 0.000 1.076 72 I HN 0.213 nan 8.210 nan 0.000 0.415 73 A N 0.041 122.905 122.820 0.075 0.000 1.984 73 A HA 0.290 4.610 4.320 -0.001 0.000 0.203 73 A C 2.121 179.590 177.584 -0.192 0.000 1.292 73 A CA 0.724 52.788 52.037 0.045 0.000 0.782 73 A CB -0.979 18.140 19.000 0.198 0.000 0.924 73 A HN 0.356 nan 8.150 nan 0.000 0.475 74 G N 0.275 108.892 108.800 -0.306 0.000 2.736 74 G HA2 0.017 3.977 3.960 -0.001 0.000 0.214 74 G HA3 0.017 3.977 3.960 -0.001 0.000 0.214 74 G C 1.802 176.426 174.900 -0.461 0.000 1.327 74 G CA 1.852 46.425 45.100 -0.878 0.000 0.818 74 G HN 0.863 nan 8.290 nan 0.000 0.611 75 A N 1.665 124.370 122.820 -0.192 0.000 1.903 75 A HA -0.063 4.256 4.320 -0.001 0.000 0.219 75 A C 0.870 178.403 177.584 -0.086 0.000 1.191 75 A CA 2.580 54.553 52.037 -0.106 0.000 0.638 75 A CB -1.498 17.465 19.000 -0.061 0.000 0.823 75 A HN 0.419 nan 8.150 nan 0.000 0.451 76 P HA -0.127 nan 4.420 nan 0.000 0.218 76 P C 1.698 178.967 177.300 -0.051 0.000 1.149 76 P CA 1.795 64.872 63.100 -0.037 0.000 0.817 76 P CB -0.153 31.538 31.700 -0.015 0.000 0.785 77 S N -1.557 114.080 115.700 -0.106 0.000 2.561 77 S HA 0.018 4.488 4.470 -0.001 0.000 0.225 77 S C 1.594 176.158 174.600 -0.059 0.000 0.977 77 S CA 0.584 58.737 58.200 -0.077 0.000 0.926 77 S CB -1.214 61.926 63.200 -0.100 0.000 0.769 77 S HN 0.100 nan 8.310 nan 0.000 0.533 78 L N -0.370 120.811 121.223 -0.070 0.000 2.463 78 L HA 0.346 4.685 4.340 -0.001 0.000 0.219 78 L C 2.571 179.435 176.870 -0.009 0.000 1.088 78 L CA 0.311 55.130 54.840 -0.034 0.000 0.849 78 L CB -0.410 41.629 42.059 -0.033 0.000 1.012 78 L HN 0.317 nan 8.230 nan 0.000 0.468 79 M N 0.288 119.886 119.600 -0.004 0.000 2.279 79 M HA -0.149 4.331 4.480 -0.001 0.000 0.264 79 M C 2.145 178.447 176.300 0.003 0.000 1.062 79 M CA 1.633 56.941 55.300 0.012 0.000 1.099 79 M CB 0.001 32.612 32.600 0.018 0.000 1.394 79 M HN 0.308 nan 8.290 nan 0.000 0.426 80 A N -0.757 122.061 122.820 -0.003 0.000 2.167 80 A HA -0.068 4.252 4.320 -0.001 0.000 0.214 80 A C 1.081 178.659 177.584 -0.010 0.000 1.151 80 A CA 1.147 53.180 52.037 -0.005 0.000 0.735 80 A CB -0.236 18.763 19.000 -0.002 0.000 0.802 80 A HN 0.443 nan 8.150 nan 0.000 0.467 81 D N -0.065 120.328 120.400 -0.011 0.000 2.395 81 D HA 0.326 4.966 4.640 -0.001 0.000 0.213 81 D C 0.589 176.873 176.300 -0.027 0.000 1.110 81 D CA 0.407 54.396 54.000 -0.019 0.000 0.835 81 D CB 0.205 40.996 40.800 -0.014 0.000 0.965 81 D HN 0.373 nan 8.370 nan 0.000 0.505 82 A N 1.198 124.007 122.820 -0.019 0.000 2.477 82 A HA 0.248 4.568 4.320 -0.001 0.000 0.246 82 A C 1.348 178.913 177.584 -0.032 0.000 1.078 82 A CA -0.227 51.799 52.037 -0.018 0.000 0.770 82 A CB -0.048 18.956 19.000 0.008 0.000 1.011 82 A HN 0.304 nan 8.150 nan 0.000 0.494 83 I N 0.261 120.807 120.570 -0.040 0.000 3.883 83 I HA 0.206 4.376 4.170 -0.001 0.000 0.326 83 I C 0.546 176.645 176.117 -0.029 0.000 1.283 83 I CA 0.561 61.835 61.300 -0.044 0.000 1.161 83 I CB -0.391 37.569 38.000 -0.065 0.000 1.012 83 I HN 0.550 nan 8.210 nan 0.000 0.421 84 T N -2.452 112.094 114.554 -0.014 0.000 2.916 84 T HA 0.429 4.778 4.350 -0.001 0.000 0.305 84 T C -2.269 172.385 174.700 -0.076 0.000 1.119 84 T CA -1.462 60.634 62.100 -0.005 0.000 1.008 84 T CB 2.250 71.169 68.868 0.086 0.000 1.129 84 T HN -0.207 nan 8.240 nan 0.000 0.480 85 P HA -0.133 nan 4.420 nan 0.000 0.220 85 P C 0.831 177.843 177.300 -0.480 0.000 1.148 85 P CA 1.398 64.278 63.100 -0.367 0.000 0.803 85 P CB -0.108 31.291 31.700 -0.501 0.000 0.782 86 H N -0.093 118.759 119.070 -0.363 0.000 2.423 86 H HA -0.035 4.520 4.556 -0.001 0.000 0.297 86 H C 2.305 177.571 175.328 -0.103 0.000 1.075 86 H CA 1.263 56.995 56.048 -0.527 0.000 1.342 86 H CB -0.621 28.692 29.762 -0.748 0.000 1.395 86 H HN 0.265 nan 8.280 nan 0.000 0.530 87 E N 1.299 121.572 120.200 0.121 0.000 2.051 87 E HA -0.221 4.128 4.350 -0.001 0.000 0.192 87 E C 1.644 178.371 176.600 0.211 0.000 0.991 87 E CA 1.207 57.763 56.400 0.261 0.000 0.799 87 E CB 0.105 29.916 29.700 0.186 0.000 0.748 87 E HN 0.617 nan 8.360 nan 0.000 0.449 88 E N 0.183 120.437 120.200 0.091 0.000 2.097 88 E HA -0.242 4.108 4.350 -0.001 0.000 0.196 88 E C 2.058 178.742 176.600 0.139 0.000 1.000 88 E CA 1.062 57.510 56.400 0.079 0.000 0.804 88 E CB -0.198 29.506 29.700 0.006 0.000 0.740 88 E HN 0.351 nan 8.360 nan 0.000 0.454 89 A N 0.981 123.895 122.820 0.157 0.000 1.902 89 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 89 A C 2.532 180.418 177.584 0.503 0.000 1.181 89 A CA 1.194 53.409 52.037 0.297 0.000 0.623 89 A CB -0.657 18.504 19.000 0.268 0.000 0.818 89 A HN 0.122 nan 8.150 nan 0.000 0.443 90 V N 0.135 120.354 119.914 0.509 0.000 2.343 90 V HA -0.248 3.872 4.120 -0.001 0.000 0.247 90 V C 2.539 178.796 176.094 0.272 0.000 1.051 90 V CA 1.921 64.502 62.300 0.467 0.000 1.036 90 V CB -0.710 31.295 31.823 0.303 0.000 0.654 90 V HN 0.571 nan 8.190 nan 0.000 0.451 91 L N 0.732 122.105 121.223 0.250 0.000 2.131 91 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 91 L C 2.645 179.584 176.870 0.115 0.000 1.092 91 L CA 1.724 56.660 54.840 0.159 0.000 0.759 91 L CB -0.628 41.513 42.059 0.138 0.000 0.903 91 L HN 0.568 nan 8.230 nan 0.000 0.435 92 S N -0.833 114.962 115.700 0.158 0.000 2.428 92 S HA -0.175 4.295 4.470 -0.001 0.000 0.230 92 S C 1.800 176.493 174.600 0.155 0.000 1.014 92 S CA 1.036 59.319 58.200 0.138 0.000 0.957 92 S CB -0.496 62.790 63.200 0.143 0.000 0.784 92 S HN 0.513 nan 8.310 nan 0.000 0.499 93 N N 1.970 120.776 118.700 0.177 0.000 2.171 93 N HA -0.024 4.715 4.740 -0.001 0.000 0.184 93 N C 1.784 177.343 175.510 0.081 0.000 1.021 93 N CA 1.367 54.500 53.050 0.139 0.000 0.854 93 N CB -0.311 38.187 38.487 0.019 0.000 0.994 93 N HN 0.507 nan 8.380 nan 0.000 0.426 94 I N 0.577 121.140 120.570 -0.011 0.000 2.163 94 I HA -0.247 3.923 4.170 -0.001 0.000 0.243 94 I C 2.647 178.674 176.117 -0.151 0.000 1.085 94 I CA 0.995 62.164 61.300 -0.217 0.000 1.347 94 I CB -0.560 37.223 38.000 -0.361 0.000 1.044 94 I HN 0.183 nan 8.210 nan 0.000 0.408 95 S N 0.849 116.523 115.700 -0.042 0.000 2.365 95 S HA -0.262 4.207 4.470 -0.001 0.000 0.225 95 S C 2.075 176.688 174.600 0.022 0.000 1.039 95 S CA 1.706 59.903 58.200 -0.006 0.000 1.033 95 S CB -0.495 62.728 63.200 0.038 0.000 0.887 95 S HN 0.449 nan 8.310 nan 0.000 0.447 96 F N 2.220 122.129 119.950 -0.068 0.000 2.075 96 F HA -0.040 4.487 4.527 -0.001 0.000 0.297 96 F C 2.089 177.810 175.800 -0.132 0.000 1.113 96 F CA 1.744 59.701 58.000 -0.073 0.000 1.218 96 F CB -0.646 38.321 39.000 -0.055 0.000 0.984 96 F HN 0.185 nan 8.300 nan 0.000 0.472 97 M N 0.490 119.745 119.600 -0.575 0.000 2.213 97 M HA -0.155 4.325 4.480 -0.001 0.000 0.263 97 M C 1.946 177.726 176.300 -0.867 0.000 1.062 97 M CA 1.259 56.070 55.300 -0.816 0.000 1.105 97 M CB -1.323 31.011 32.600 -0.443 0.000 1.385 97 M HN 0.193 nan 8.290 nan 0.000 0.417 98 E N 0.286 120.183 120.200 -0.505 0.000 2.153 98 E HA -0.073 4.277 4.350 -0.001 0.000 0.194 98 E C 2.117 178.607 176.600 -0.184 0.000 0.988 98 E CA 1.371 57.586 56.400 -0.308 0.000 0.811 98 E CB -0.404 29.251 29.700 -0.076 0.000 0.746 98 E HN 0.506 nan 8.360 nan 0.000 0.466 99 A N 0.926 123.618 122.820 -0.213 0.000 1.930 99 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 99 A C 2.603 180.064 177.584 -0.206 0.000 1.175 99 A CA 1.150 53.117 52.037 -0.116 0.000 0.627 99 A CB -0.542 18.436 19.000 -0.037 0.000 0.815 99 A HN 0.133 nan 8.150 nan 0.000 0.443 100 V N -0.129 119.498 119.914 -0.479 0.000 2.343 100 V HA -0.299 3.821 4.120 -0.001 0.000 0.247 100 V C 2.275 178.179 176.094 -0.317 0.000 1.051 100 V CA 2.251 64.226 62.300 -0.542 0.000 1.036 100 V CB -1.199 30.046 31.823 -0.962 0.000 0.654 100 V HN 0.735 nan 8.190 nan 0.000 0.451 101 H N 0.012 118.908 119.070 -0.291 0.000 2.319 101 H HA -0.145 4.411 4.556 -0.001 0.000 0.299 101 H C 2.353 177.672 175.328 -0.016 0.000 1.092 101 H CA 1.153 57.139 56.048 -0.104 0.000 1.302 101 H CB -0.104 29.675 29.762 0.029 0.000 1.373 101 H HN 0.480 nan 8.280 nan 0.000 0.497 102 A N 1.326 124.283 122.820 0.229 0.000 1.933 102 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 102 A C 2.315 180.017 177.584 0.197 0.000 1.175 102 A CA 1.142 53.366 52.037 0.311 0.000 0.628 102 A CB -0.372 18.777 19.000 0.249 0.000 0.814 102 A HN 0.205 nan 8.150 nan 0.000 0.444 103 R N 0.297 120.827 120.500 0.051 0.000 2.115 103 R HA -0.050 4.290 4.340 -0.001 0.000 0.230 103 R C 2.043 178.305 176.300 -0.064 0.000 1.111 103 R CA 1.611 57.716 56.100 0.007 0.000 0.976 103 R CB -0.626 29.647 30.300 -0.044 0.000 0.870 103 R HN 0.481 nan 8.270 nan 0.000 0.445 104 S N 0.339 115.938 115.700 -0.168 0.000 2.383 104 S HA -0.151 4.319 4.470 -0.001 0.000 0.229 104 S C 1.605 175.955 174.600 -0.417 0.000 1.030 104 S CA 1.301 59.334 58.200 -0.278 0.000 1.002 104 S CB -0.343 62.673 63.200 -0.307 0.000 0.829 104 S HN 0.393 nan 8.310 nan 0.000 0.467 105 Y N 1.737 121.904 120.300 -0.221 0.000 2.242 105 Y HA -0.037 4.513 4.550 -0.001 0.000 0.291 105 Y C 2.855 178.349 175.900 -0.677 0.000 1.137 105 Y CA 0.712 58.502 58.100 -0.516 0.000 1.181 105 Y CB -0.786 37.421 38.460 -0.421 0.000 0.989 105 Y HN 0.156 nan 8.280 nan 0.000 0.527 106 S N -0.744 114.892 115.700 -0.107 0.000 2.402 106 S HA -0.172 4.297 4.470 -0.001 0.000 0.229 106 S C 2.255 176.864 174.600 0.015 0.000 1.021 106 S CA 1.269 59.517 58.200 0.079 0.000 0.974 106 S CB -0.369 62.939 63.200 0.180 0.000 0.800 106 S HN 0.409 nan 8.310 nan 0.000 0.484 107 S N 1.771 117.431 115.700 -0.067 0.000 2.359 107 S HA -0.032 4.437 4.470 -0.001 0.000 0.224 107 S C 1.781 176.339 174.600 -0.070 0.000 1.035 107 S CA 1.163 59.328 58.200 -0.058 0.000 1.018 107 S CB -0.413 62.736 63.200 -0.085 0.000 0.876 107 S HN 0.449 nan 8.310 nan 0.000 0.448 108 I N 0.542 121.019 120.570 -0.155 0.000 2.286 108 I HA -0.171 3.999 4.170 -0.001 0.000 0.248 108 I C 1.858 177.979 176.117 0.006 0.000 1.115 108 I CA 1.118 62.347 61.300 -0.119 0.000 1.392 108 I CB -0.395 37.501 38.000 -0.173 0.000 1.065 108 I HN 0.195 nan 8.210 nan 0.000 0.418 109 F N 0.344 120.325 119.950 0.051 0.000 2.186 109 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 109 F C 2.934 178.713 175.800 -0.035 0.000 1.090 109 F CA 1.250 59.266 58.000 0.028 0.000 1.307 109 F CB -1.366 37.721 39.000 0.144 0.000 1.019 109 F HN 0.008 nan 8.300 nan 0.000 0.489 110 S N -0.622 115.185 115.700 0.177 0.000 2.368 110 S HA -0.159 4.310 4.470 -0.001 0.000 0.225 110 S C 2.134 176.740 174.600 0.009 0.000 1.030 110 S CA 2.026 60.273 58.200 0.079 0.000 0.999 110 S CB -0.471 62.764 63.200 0.059 0.000 0.844 110 S HN 0.384 nan 8.310 nan 0.000 0.459 111 T N 2.236 116.777 114.554 -0.021 0.000 2.737 111 T HA 0.112 4.462 4.350 -0.001 0.000 0.265 111 T C 1.689 176.310 174.700 -0.132 0.000 1.038 111 T CA 1.449 63.512 62.100 -0.061 0.000 1.144 111 T CB -0.208 68.624 68.868 -0.060 0.000 0.866 111 T HN 0.333 nan 8.240 nan 0.000 0.434 112 L N -0.177 120.898 121.223 -0.247 0.000 2.316 112 L HA 0.232 4.572 4.340 -0.001 0.000 0.207 112 L C 0.987 177.423 176.870 -0.723 0.000 1.070 112 L CA 0.003 54.498 54.840 -0.575 0.000 0.820 112 L CB -0.050 41.453 42.059 -0.926 0.000 0.992 112 L HN 0.284 nan 8.230 nan 0.000 0.466 113 C N -0.329 118.707 119.300 -0.440 0.000 2.328 113 C HA 0.472 4.931 4.460 -0.001 0.000 0.378 113 C C 0.228 175.189 174.990 -0.047 0.000 1.249 113 C CA -0.990 57.893 59.018 -0.224 0.000 2.204 113 C CB 1.121 28.788 27.740 -0.122 0.000 2.218 113 C HN 0.246 nan 8.230 nan 0.000 0.564 114 Q N 0.483 120.296 119.800 0.023 0.000 2.245 114 Q HA 0.286 4.626 4.340 -0.001 0.000 0.256 114 Q C 1.021 177.028 176.000 0.012 0.000 0.942 114 Q CA -0.057 55.764 55.803 0.029 0.000 0.896 114 Q CB 1.273 30.044 28.738 0.055 0.000 1.272 114 Q HN 0.788 nan 8.270 nan 0.000 0.442 115 T N 1.580 116.140 114.554 0.009 0.000 2.624 115 T HA -0.236 4.113 4.350 -0.001 0.000 0.268 115 T C 1.596 176.293 174.700 -0.005 0.000 1.041 115 T CA 1.973 64.073 62.100 -0.001 0.000 1.159 115 T CB 0.054 68.923 68.868 0.001 0.000 0.863 115 T HN 0.546 nan 8.240 nan 0.000 0.434 116 K N 0.876 121.280 120.400 0.007 0.000 2.032 116 K HA -0.204 4.116 4.320 -0.001 0.000 0.209 116 K C 2.385 178.992 176.600 0.012 0.000 1.048 116 K CA 1.848 58.141 56.287 0.011 0.000 0.927 116 K CB -0.174 32.336 32.500 0.017 0.000 0.712 116 K HN 0.442 nan 8.250 nan 0.000 0.441 117 E N -0.031 120.178 120.200 0.015 0.000 2.058 117 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 117 E C 1.863 178.449 176.600 -0.023 0.000 0.997 117 E CA 1.668 58.076 56.400 0.014 0.000 0.801 117 E CB 0.105 29.835 29.700 0.051 0.000 0.746 117 E HN 0.180 nan 8.360 nan 0.000 0.450 118 V N 1.472 121.347 119.914 -0.065 0.000 2.358 118 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 118 V C 1.794 177.913 176.094 0.041 0.000 1.047 118 V CA 1.967 64.181 62.300 -0.143 0.000 1.035 118 V CB -0.499 31.185 31.823 -0.232 0.000 0.658 118 V HN 0.265 nan 8.190 nan 0.000 0.452 119 D N 0.653 121.067 120.400 0.023 0.000 2.144 119 D HA -0.128 4.512 4.640 -0.001 0.000 0.199 119 D C 2.224 178.596 176.300 0.120 0.000 0.984 119 D CA 1.648 55.679 54.000 0.052 0.000 0.834 119 D CB -0.326 40.476 40.800 0.005 0.000 0.955 119 D HN 0.433 nan 8.370 nan 0.000 0.465 120 A N 0.908 123.779 122.820 0.085 0.000 1.933 120 A HA -0.039 4.280 4.320 -0.001 0.000 0.218 120 A C 2.303 179.981 177.584 0.156 0.000 1.175 120 A CA 2.104 54.201 52.037 0.099 0.000 0.628 120 A CB -0.642 18.391 19.000 0.055 0.000 0.814 120 A HN 0.235 nan 8.150 nan 0.000 0.444 121 A N -1.451 121.446 122.820 0.128 0.000 1.902 121 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 121 A C 2.062 179.822 177.584 0.294 0.000 1.181 121 A CA 1.525 53.653 52.037 0.151 0.000 0.623 121 A CB -0.804 18.187 19.000 -0.016 0.000 0.818 121 A HN 0.561 nan 8.150 nan 0.000 0.443 122 Y N -0.089 120.290 120.300 0.131 0.000 2.274 122 Y HA -0.079 4.470 4.550 -0.001 0.000 0.290 122 Y C 2.815 178.796 175.900 0.135 0.000 1.145 122 Y CA 0.892 59.079 58.100 0.146 0.000 1.203 122 Y CB -0.334 38.185 38.460 0.098 0.000 0.984 122 Y HN 0.345 nan 8.280 nan 0.000 0.533 123 A N -1.056 121.931 122.820 0.278 0.000 1.929 123 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 123 A C 1.959 179.646 177.584 0.172 0.000 1.176 123 A CA 1.180 53.326 52.037 0.182 0.000 0.628 123 A CB -1.265 17.822 19.000 0.145 0.000 0.816 123 A HN 0.720 nan 8.150 nan 0.000 0.444 124 W N 1.896 123.222 121.300 0.043 0.000 2.355 124 W HA -0.246 4.413 4.660 -0.001 0.000 0.309 124 W C 2.520 179.055 176.519 0.026 0.000 1.206 124 W CA 2.585 59.944 57.345 0.022 0.000 1.284 124 W CB -0.398 29.064 29.460 0.003 0.000 1.145 124 W HN 0.382 nan 8.180 nan 0.000 0.502 125 S N -0.070 115.570 115.700 -0.099 0.000 2.419 125 S HA -0.199 4.270 4.470 -0.001 0.000 0.233 125 S C 1.609 176.016 174.600 -0.321 0.000 1.016 125 S CA 1.438 59.363 58.200 -0.458 0.000 0.974 125 S CB -0.612 62.533 63.200 -0.091 0.000 0.786 125 S HN 0.379 nan 8.310 nan 0.000 0.492 126 E N 1.073 121.192 120.200 -0.135 0.000 2.208 126 E HA -0.018 4.331 4.350 -0.001 0.000 0.193 126 E C 1.452 177.975 176.600 -0.128 0.000 0.988 126 E CA 0.842 57.192 56.400 -0.084 0.000 0.828 126 E CB -0.086 29.616 29.700 0.003 0.000 0.763 126 E HN 0.711 nan 8.360 nan 0.000 0.478 127 E N 0.152 120.240 120.200 -0.187 0.000 2.511 127 E HA 0.024 4.373 4.350 -0.001 0.000 0.209 127 E C 0.211 176.667 176.600 -0.240 0.000 0.986 127 E CA -0.210 56.093 56.400 -0.161 0.000 0.974 127 E CB -0.326 29.323 29.700 -0.086 0.000 1.030 127 E HN 0.050 nan 8.360 nan 0.000 0.490 128 N N 2.887 121.310 118.700 -0.462 0.000 2.440 128 N HA -0.005 4.734 4.740 -0.001 0.000 0.265 128 N C -1.854 173.518 175.510 -0.230 0.000 1.239 128 N CA -1.032 51.742 53.050 -0.460 0.000 0.909 128 N CB 1.242 39.175 38.487 -0.922 0.000 1.066 128 N HN -0.246 nan 8.380 nan 0.000 0.474 129 P HA -0.106 nan 4.420 nan 0.000 0.212 129 P C -1.425 175.840 177.300 -0.058 0.000 1.178 129 P CA 1.581 64.641 63.100 -0.067 0.000 0.915 129 P CB -0.518 31.166 31.700 -0.028 0.000 0.788 130 P HA -0.153 nan 4.420 nan 0.000 0.216 130 P C 1.617 178.833 177.300 -0.141 0.000 1.150 130 P CA 0.928 64.024 63.100 -0.005 0.000 0.837 130 P CB -0.410 31.385 31.700 0.159 0.000 0.786 131 L N -0.520 120.598 121.223 -0.176 0.000 2.093 131 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 131 L C 2.318 179.050 176.870 -0.229 0.000 1.085 131 L CA 1.937 56.583 54.840 -0.323 0.000 0.755 131 L CB -1.332 40.539 42.059 -0.314 0.000 0.904 131 L HN -0.092 nan 8.230 nan 0.000 0.435 132 Q N -0.225 119.469 119.800 -0.176 0.000 2.079 132 Q HA -0.233 4.107 4.340 -0.001 0.000 0.200 132 Q C 2.460 178.400 176.000 -0.100 0.000 0.974 132 Q CA 1.476 57.203 55.803 -0.127 0.000 0.840 132 Q CB -0.120 28.554 28.738 -0.107 0.000 0.898 132 Q HN 0.384 nan 8.270 nan 0.000 0.430 133 R N 1.394 121.838 120.500 -0.094 0.000 2.073 133 R HA -0.151 4.188 4.340 -0.001 0.000 0.234 133 R C 2.309 178.563 176.300 -0.077 0.000 1.134 133 R CA 2.350 58.407 56.100 -0.071 0.000 0.952 133 R CB -0.342 29.925 30.300 -0.055 0.000 0.850 133 R HN 0.362 nan 8.270 nan 0.000 0.433 134 K N -0.808 119.524 120.400 -0.114 0.000 2.057 134 K HA -0.018 4.301 4.320 -0.001 0.000 0.207 134 K C 1.969 178.515 176.600 -0.091 0.000 1.049 134 K CA 1.575 57.797 56.287 -0.109 0.000 0.931 134 K CB -0.415 31.973 32.500 -0.187 0.000 0.714 134 K HN 0.143 nan 8.250 nan 0.000 0.440 135 A N 1.489 124.246 122.820 -0.105 0.000 1.933 135 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 135 A C 2.290 179.842 177.584 -0.053 0.000 1.175 135 A CA 1.600 53.595 52.037 -0.069 0.000 0.628 135 A CB -0.638 18.324 19.000 -0.064 0.000 0.814 135 A HN 0.594 nan 8.150 nan 0.000 0.444 136 Q N -0.248 119.518 119.800 -0.056 0.000 2.020 136 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 136 Q C 2.025 177.988 176.000 -0.062 0.000 0.982 136 Q CA 1.744 57.518 55.803 -0.049 0.000 0.838 136 Q CB -0.254 28.456 28.738 -0.046 0.000 0.899 136 Q HN 0.701 nan 8.270 nan 0.000 0.423 137 I N 0.361 120.901 120.570 -0.050 0.000 2.099 137 I HA -0.335 3.834 4.170 -0.001 0.000 0.239 137 I C 2.226 178.328 176.117 -0.025 0.000 1.066 137 I CA 1.056 62.338 61.300 -0.030 0.000 1.324 137 I CB -0.345 37.671 38.000 0.027 0.000 1.037 137 I HN 0.260 nan 8.210 nan 0.000 0.401 138 I N 0.114 120.659 120.570 -0.041 0.000 2.163 138 I HA -0.292 3.878 4.170 -0.001 0.000 0.243 138 I C 2.310 178.174 176.117 -0.421 0.000 1.085 138 I CA 1.414 62.599 61.300 -0.193 0.000 1.347 138 I CB -0.693 37.164 38.000 -0.239 0.000 1.044 138 I HN 0.180 nan 8.210 nan 0.000 0.408 139 L N 0.594 121.677 121.223 -0.234 0.000 2.127 139 L HA -0.148 4.192 4.340 -0.001 0.000 0.211 139 L C 2.409 179.260 176.870 -0.031 0.000 1.089 139 L CA 2.020 56.811 54.840 -0.082 0.000 0.757 139 L CB -0.919 41.151 42.059 0.018 0.000 0.899 139 L HN 0.244 nan 8.230 nan 0.000 0.434 140 A N -1.853 120.904 122.820 -0.104 0.000 1.969 140 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 140 A C 2.107 179.608 177.584 -0.138 0.000 1.169 140 A CA 1.492 53.450 52.037 -0.131 0.000 0.635 140 A CB -0.773 18.098 19.000 -0.215 0.000 0.810 140 A HN 0.634 nan 8.150 nan 0.000 0.445 141 H N -2.254 116.821 119.070 0.007 0.000 2.436 141 H HA -0.032 4.523 4.556 -0.001 0.000 0.294 141 H C 1.625 177.071 175.328 0.195 0.000 1.048 141 H CA 1.294 57.387 56.048 0.074 0.000 1.353 141 H CB -0.191 29.612 29.762 0.069 0.000 1.414 141 H HN 0.564 nan 8.280 nan 0.000 0.536 142 Y N 0.844 121.246 120.300 0.170 0.000 2.352 142 Y HA -0.113 4.436 4.550 -0.001 0.000 0.292 142 Y C 2.592 178.539 175.900 0.078 0.000 1.136 142 Y CA 0.788 58.958 58.100 0.117 0.000 1.227 142 Y CB -0.595 37.930 38.460 0.109 0.000 0.991 142 Y HN 0.086 nan 8.280 nan 0.000 0.545 143 V N -2.350 117.694 119.914 0.218 0.000 3.590 143 V HA 0.130 4.249 4.120 -0.001 0.000 0.265 143 V C 1.220 177.369 176.094 0.091 0.000 1.239 143 V CA 0.233 62.609 62.300 0.126 0.000 1.117 143 V CB -0.869 31.007 31.823 0.088 0.000 0.818 143 V HN 0.267 nan 8.190 nan 0.000 0.451 144 S N 1.012 116.773 115.700 0.101 0.000 2.632 144 S HA 0.065 4.534 4.470 -0.001 0.000 0.254 144 S C 0.824 175.463 174.600 0.065 0.000 1.291 144 S CA 0.913 59.157 58.200 0.073 0.000 0.974 144 S CB 0.574 63.826 63.200 0.087 0.000 1.016 144 S HN 0.463 nan 8.310 nan 0.000 0.579 145 D N -0.570 119.856 120.400 0.044 0.000 2.389 145 D HA 0.147 4.786 4.640 -0.001 0.000 0.206 145 D C -0.322 175.990 176.300 0.020 0.000 1.055 145 D CA 0.034 54.050 54.000 0.028 0.000 0.856 145 D CB 0.127 40.936 40.800 0.015 0.000 0.957 145 D HN 0.653 nan 8.370 nan 0.000 0.509 146 E N 0.626 120.840 120.200 0.023 0.000 2.014 146 E HA 0.160 4.509 4.350 -0.001 0.000 0.275 146 E C -1.834 174.776 176.600 0.017 0.000 0.997 146 E CA -1.703 54.696 56.400 -0.003 0.000 0.804 146 E CB 1.702 31.372 29.700 -0.050 0.000 1.090 146 E HN 0.121 nan 8.360 nan 0.000 0.401 147 P HA -0.212 nan 4.420 nan 0.000 0.216 147 P C 0.969 178.297 177.300 0.047 0.000 1.153 147 P CA 1.128 64.244 63.100 0.028 0.000 0.858 147 P CB 0.263 31.967 31.700 0.006 0.000 0.789 148 L N -1.079 120.171 121.223 0.046 0.000 2.217 148 L HA -0.101 4.238 4.340 -0.001 0.000 0.211 148 L C 2.125 179.051 176.870 0.093 0.000 1.107 148 L CA 1.364 56.288 54.840 0.140 0.000 0.783 148 L CB -0.665 41.489 42.059 0.158 0.000 0.919 148 L HN 0.021 nan 8.230 nan 0.000 0.442 149 K N 0.264 120.650 120.400 -0.022 0.000 2.228 149 K HA -0.080 4.239 4.320 -0.001 0.000 0.202 149 K C 2.045 178.650 176.600 0.009 0.000 1.051 149 K CA 0.701 56.924 56.287 -0.106 0.000 0.960 149 K CB 0.139 32.458 32.500 -0.302 0.000 0.743 149 K HN 0.265 nan 8.250 nan 0.000 0.458 150 K N 1.007 121.469 120.400 0.103 0.000 2.057 150 K HA -0.098 4.222 4.320 -0.001 0.000 0.206 150 K C 1.903 178.615 176.600 0.188 0.000 1.050 150 K CA 1.173 57.603 56.287 0.238 0.000 0.935 150 K CB 0.053 32.678 32.500 0.208 0.000 0.715 150 K HN 0.047 nan 8.250 nan 0.000 0.439 151 K N 0.757 121.200 120.400 0.072 0.000 2.097 151 K HA -0.053 4.266 4.320 -0.001 0.000 0.205 151 K C 2.112 178.615 176.600 -0.161 0.000 1.050 151 K CA 1.044 57.332 56.287 0.002 0.000 0.938 151 K CB -0.092 32.429 32.500 0.035 0.000 0.718 151 K HN 0.118 nan 8.250 nan 0.000 0.442 152 I N 1.066 121.464 120.570 -0.286 0.000 2.226 152 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 152 I C 2.537 178.377 176.117 -0.461 0.000 1.100 152 I CA 1.028 62.002 61.300 -0.543 0.000 1.374 152 I CB -0.386 37.378 38.000 -0.394 0.000 1.057 152 I HN 0.132 nan 8.210 nan 0.000 0.413 153 A N -0.184 122.555 122.820 -0.135 0.000 1.902 153 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 153 A C 2.496 180.183 177.584 0.172 0.000 1.181 153 A CA 2.180 54.236 52.037 0.032 0.000 0.623 153 A CB -0.841 18.177 19.000 0.030 0.000 0.818 153 A HN 0.393 nan 8.150 nan 0.000 0.443 154 S N -0.592 115.271 115.700 0.271 0.000 2.359 154 S HA -0.145 4.325 4.470 -0.001 0.000 0.224 154 S C 1.907 176.652 174.600 0.242 0.000 1.035 154 S CA 1.774 60.184 58.200 0.350 0.000 1.018 154 S CB -0.509 62.847 63.200 0.260 0.000 0.876 154 S HN 0.302 nan 8.310 nan 0.000 0.448 155 V N 1.322 121.284 119.914 0.080 0.000 2.407 155 V HA -0.089 4.030 4.120 -0.001 0.000 0.248 155 V C 2.186 178.434 176.094 0.256 0.000 1.055 155 V CA 1.629 63.983 62.300 0.090 0.000 1.049 155 V CB -0.880 30.884 31.823 -0.098 0.000 0.662 155 V HN 0.472 nan 8.190 nan 0.000 0.455 156 F N -0.469 119.574 119.950 0.156 0.000 2.186 156 F HA -0.075 4.451 4.527 -0.001 0.000 0.299 156 F C 2.119 178.094 175.800 0.292 0.000 1.090 156 F CA 0.943 59.067 58.000 0.206 0.000 1.307 156 F CB -0.906 38.173 39.000 0.132 0.000 1.019 156 F HN 0.088 nan 8.300 nan 0.000 0.489 157 L N -0.275 121.226 121.223 0.464 0.000 2.056 157 L HA -0.187 4.153 4.340 -0.001 0.000 0.207 157 L C 2.208 179.408 176.870 0.549 0.000 1.078 157 L CA 1.645 56.739 54.840 0.422 0.000 0.749 157 L CB -0.287 42.023 42.059 0.419 0.000 0.901 157 L HN 0.094 nan 8.230 nan 0.000 0.433 158 E N -0.719 119.784 120.200 0.505 0.000 2.033 158 E HA -0.109 4.240 4.350 -0.001 0.000 0.189 158 E C 2.079 178.992 176.600 0.522 0.000 0.979 158 E CA 1.294 57.993 56.400 0.498 0.000 0.802 158 E CB 0.059 29.994 29.700 0.392 0.000 0.763 158 E HN 0.403 nan 8.360 nan 0.000 0.449 159 S N -0.137 115.814 115.700 0.418 0.000 2.527 159 S HA 0.009 4.478 4.470 -0.001 0.000 0.222 159 S C 1.006 175.782 174.600 0.293 0.000 0.985 159 S CA 0.354 58.727 58.200 0.289 0.000 0.921 159 S CB 0.120 63.422 63.200 0.169 0.000 0.772 159 S HN 0.211 nan 8.310 nan 0.000 0.529 160 F N 1.187 121.255 119.950 0.197 0.000 2.522 160 F HA 0.389 4.916 4.527 -0.001 0.000 0.275 160 F C 1.375 177.220 175.800 0.076 0.000 0.890 160 F CA 0.055 58.105 58.000 0.084 0.000 1.157 160 F CB -0.604 38.419 39.000 0.038 0.000 1.117 160 F HN -0.042 nan 8.300 nan 0.000 0.787 161 L N -0.420 120.706 121.223 -0.162 0.000 2.012 161 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 161 L C 2.355 179.042 176.870 -0.305 0.000 1.073 161 L CA 1.610 56.224 54.840 -0.376 0.000 0.748 161 L CB -0.900 41.046 42.059 -0.189 0.000 0.891 161 L HN 0.161 nan 8.230 nan 0.000 0.431 162 F N -0.685 119.201 119.950 -0.106 0.000 2.022 162 F HA -0.220 4.307 4.527 -0.001 0.000 0.293 162 F C 2.532 177.947 175.800 -0.642 0.000 1.142 162 F CA 1.581 59.429 58.000 -0.253 0.000 1.177 162 F CB -0.899 38.054 39.000 -0.078 0.000 0.982 162 F HN -0.167 nan 8.300 nan 0.000 0.473 163 Y N 0.511 120.629 120.300 -0.303 0.000 2.133 163 Y HA -0.368 4.181 4.550 -0.001 0.000 0.279 163 Y C 2.752 178.521 175.900 -0.218 0.000 1.209 163 Y CA 1.968 59.875 58.100 -0.321 0.000 1.152 163 Y CB -1.258 37.198 38.460 -0.007 0.000 0.961 163 Y HN -0.018 nan 8.280 nan 0.000 0.512 164 S N -0.752 114.897 115.700 -0.085 0.000 2.387 164 S HA -0.233 4.237 4.470 -0.001 0.000 0.230 164 S C 2.234 177.000 174.600 0.277 0.000 1.035 164 S CA 1.221 59.451 58.200 0.051 0.000 1.014 164 S CB -0.948 62.134 63.200 -0.196 0.000 0.836 164 S HN 0.682 nan 8.310 nan 0.000 0.466 165 G N -0.222 108.609 108.800 0.052 0.000 2.679 165 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.212 165 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.212 165 G C 0.708 175.907 174.900 0.498 0.000 1.137 165 G CA 0.049 45.293 45.100 0.240 0.000 0.787 165 G HN 0.450 nan 8.290 nan 0.000 0.534 166 F N -1.153 119.084 119.950 0.479 0.000 2.710 166 F HA 0.225 4.751 4.527 -0.001 0.000 0.298 166 F C 1.941 177.907 175.800 0.276 0.000 1.137 166 F CA -1.515 56.714 58.000 0.382 0.000 1.444 166 F CB -0.678 38.505 39.000 0.305 0.000 1.111 166 F HN 0.343 nan 8.300 nan 0.000 0.580 167 W N 0.694 122.163 121.300 0.282 0.000 2.335 167 W HA -0.245 4.415 4.660 -0.001 0.000 0.311 167 W C 2.253 178.705 176.519 -0.113 0.000 1.213 167 W CA 1.598 58.829 57.345 -0.191 0.000 1.274 167 W CB -0.419 28.868 29.460 -0.289 0.000 1.148 167 W HN 0.020 nan 8.180 nan 0.000 0.498 168 L N 2.248 123.659 121.223 0.313 0.000 1.970 168 L HA -0.147 4.193 4.340 -0.001 0.000 0.212 168 L C -0.366 176.403 176.870 -0.167 0.000 1.071 168 L CA 2.586 57.449 54.840 0.038 0.000 0.751 168 L CB -2.007 40.188 42.059 0.227 0.000 0.889 168 L HN -0.106 nan 8.230 nan 0.000 0.432 169 P HA -0.186 nan 4.420 nan 0.000 0.218 169 P C 1.735 179.029 177.300 -0.010 0.000 1.149 169 P CA 1.531 64.761 63.100 0.218 0.000 0.817 169 P CB -0.163 31.764 31.700 0.378 0.000 0.785 170 M N -1.701 117.804 119.600 -0.158 0.000 2.254 170 M HA -0.103 4.377 4.480 -0.001 0.000 0.265 170 M C 2.361 178.377 176.300 -0.473 0.000 1.066 170 M CA 1.225 56.352 55.300 -0.288 0.000 1.123 170 M CB -1.792 30.620 32.600 -0.312 0.000 1.388 170 M HN -0.045 nan 8.290 nan 0.000 0.425 171 Y N 0.834 120.596 120.300 -0.896 0.000 2.133 171 Y HA -0.228 4.321 4.550 -0.001 0.000 0.287 171 Y C 2.070 177.630 175.900 -0.566 0.000 1.134 171 Y CA 1.599 59.063 58.100 -1.059 0.000 1.133 171 Y CB -0.621 36.728 38.460 -1.851 0.000 0.987 171 Y HN -0.001 nan 8.280 nan 0.000 0.502 172 F N 0.056 119.690 119.950 -0.528 0.000 2.120 172 F HA -0.234 4.293 4.527 -0.001 0.000 0.300 172 F C 3.078 178.660 175.800 -0.362 0.000 1.095 172 F CA 1.711 59.465 58.000 -0.410 0.000 1.249 172 F CB -1.550 37.375 39.000 -0.125 0.000 0.995 172 F HN 0.180 nan 8.300 nan 0.000 0.480 173 S N -0.383 115.261 115.700 -0.093 0.000 2.399 173 S HA -0.172 4.298 4.470 -0.001 0.000 0.231 173 S C 2.286 176.771 174.600 -0.191 0.000 1.022 173 S CA 1.500 59.630 58.200 -0.118 0.000 0.983 173 S CB -0.594 62.539 63.200 -0.112 0.000 0.803 173 S HN 0.471 nan 8.310 nan 0.000 0.480 174 S N 0.464 115.981 115.700 -0.306 0.000 2.481 174 S HA 0.124 4.594 4.470 -0.001 0.000 0.231 174 S C 1.618 176.046 174.600 -0.286 0.000 0.996 174 S CA 0.139 58.159 58.200 -0.299 0.000 0.942 174 S CB -0.256 62.723 63.200 -0.368 0.000 0.768 174 S HN 0.398 nan 8.310 nan 0.000 0.520 175 R N 0.707 121.010 120.500 -0.328 0.000 2.334 175 R HA 0.308 4.647 4.340 -0.001 0.000 0.216 175 R C 1.492 177.709 176.300 -0.137 0.000 0.905 175 R CA 0.524 56.482 56.100 -0.237 0.000 1.064 175 R CB -0.518 29.624 30.300 -0.264 0.000 1.046 175 R HN 0.626 nan 8.270 nan 0.000 0.508 176 G N 1.623 110.347 108.800 -0.126 0.000 2.132 176 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.234 176 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.234 176 G C -0.171 174.688 174.900 -0.069 0.000 0.989 176 G CA 0.039 45.088 45.100 -0.086 0.000 0.676 176 G HN 0.272 nan 8.290 nan 0.000 0.522 177 K N -0.267 120.092 120.400 -0.069 0.000 2.207 177 K HA 0.701 5.021 4.320 -0.001 0.000 0.255 177 K C 1.069 177.660 176.600 -0.016 0.000 0.941 177 K CA -0.980 55.266 56.287 -0.069 0.000 0.825 177 K CB 1.599 34.004 32.500 -0.158 0.000 1.119 177 K HN 0.367 nan 8.250 nan 0.000 0.430 178 L N 1.716 122.942 121.223 0.005 0.000 3.678 178 L HA -0.297 4.043 4.340 -0.001 0.000 0.425 178 L C 1.472 178.369 176.870 0.045 0.000 1.240 178 L CA 0.654 55.537 54.840 0.071 0.000 0.876 178 L CB -2.180 39.974 42.059 0.158 0.000 1.766 178 L HN 0.964 nan 8.230 nan 0.000 0.917 179 T N -5.049 109.504 114.554 -0.001 0.000 2.833 179 T HA -0.136 4.214 4.350 -0.001 0.000 0.269 179 T C 1.491 176.161 174.700 -0.050 0.000 1.054 179 T CA 1.445 63.525 62.100 -0.034 0.000 1.135 179 T CB -0.093 68.747 68.868 -0.048 0.000 0.869 179 T HN 0.533 nan 8.240 nan 0.000 0.466 180 N N 0.968 119.644 118.700 -0.040 0.000 2.300 180 N HA -0.030 4.710 4.740 -0.001 0.000 0.179 180 N C 1.956 177.415 175.510 -0.085 0.000 1.016 180 N CA 1.468 54.478 53.050 -0.068 0.000 0.876 180 N CB -0.452 38.003 38.487 -0.053 0.000 0.979 180 N HN 0.445 nan 8.380 nan 0.000 0.432 181 T N 1.338 115.871 114.554 -0.034 0.000 2.821 181 T HA -0.023 4.326 4.350 -0.001 0.000 0.267 181 T C 2.071 176.724 174.700 -0.077 0.000 1.046 181 T CA 1.139 63.219 62.100 -0.033 0.000 1.139 181 T CB -0.169 68.770 68.868 0.119 0.000 0.871 181 T HN 0.297 nan 8.240 nan 0.000 0.454 182 A N 1.961 124.755 122.820 -0.043 0.000 1.933 182 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 182 A C 2.089 179.560 177.584 -0.189 0.000 1.175 182 A CA 1.666 53.650 52.037 -0.089 0.000 0.628 182 A CB -0.562 18.397 19.000 -0.068 0.000 0.814 182 A HN 0.354 nan 8.150 nan 0.000 0.444 183 D N -0.274 120.013 120.400 -0.188 0.000 2.117 183 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 183 D C 1.921 177.997 176.300 -0.373 0.000 0.987 183 D CA 1.182 55.035 54.000 -0.246 0.000 0.829 183 D CB -0.378 40.301 40.800 -0.202 0.000 0.961 183 D HN 0.474 nan 8.370 nan 0.000 0.460 184 L N 0.660 121.655 121.223 -0.380 0.000 2.046 184 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 184 L C 2.085 178.558 176.870 -0.661 0.000 1.077 184 L CA 0.892 55.401 54.840 -0.551 0.000 0.747 184 L CB -0.041 41.778 42.059 -0.399 0.000 0.896 184 L HN -0.072 nan 8.230 nan 0.000 0.432 185 I N -0.066 120.193 120.570 -0.517 0.000 2.361 185 I HA -0.256 3.913 4.170 -0.001 0.000 0.251 185 I C 2.592 178.289 176.117 -0.699 0.000 1.133 185 I CA 1.362 62.285 61.300 -0.628 0.000 1.413 185 I CB -1.261 36.438 38.000 -0.502 0.000 1.073 185 I HN 0.352 nan 8.210 nan 0.000 0.424 186 R N 0.186 120.368 120.500 -0.529 0.000 2.189 186 R HA -0.028 4.312 4.340 -0.001 0.000 0.218 186 R C 2.298 178.295 176.300 -0.506 0.000 1.074 186 R CA 0.693 56.527 56.100 -0.443 0.000 0.991 186 R CB -0.035 30.081 30.300 -0.307 0.000 0.883 186 R HN 0.349 nan 8.270 nan 0.000 0.457 187 L N 0.085 120.878 121.223 -0.716 0.000 2.109 187 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 187 L C 2.211 178.647 176.870 -0.723 0.000 1.086 187 L CA 1.074 55.343 54.840 -0.952 0.000 0.760 187 L CB -0.263 40.694 42.059 -1.836 0.000 0.910 187 L HN 0.167 nan 8.230 nan 0.000 0.437 188 I N -0.003 120.135 120.570 -0.720 0.000 2.226 188 I HA -0.309 3.861 4.170 -0.001 0.000 0.245 188 I C 2.421 178.267 176.117 -0.452 0.000 1.100 188 I CA 1.514 62.444 61.300 -0.617 0.000 1.374 188 I CB -0.187 37.399 38.000 -0.690 0.000 1.057 188 I HN 0.179 nan 8.210 nan 0.000 0.413 189 I N 0.378 120.647 120.570 -0.502 0.000 2.286 189 I HA -0.296 3.873 4.170 -0.001 0.000 0.248 189 I C 2.754 178.797 176.117 -0.123 0.000 1.115 189 I CA 1.185 62.288 61.300 -0.329 0.000 1.392 189 I CB -0.430 37.355 38.000 -0.359 0.000 1.065 189 I HN 0.208 nan 8.210 nan 0.000 0.418 190 R N 0.876 121.277 120.500 -0.164 0.000 2.120 190 R HA -0.190 4.149 4.340 -0.001 0.000 0.234 190 R C 1.665 177.934 176.300 -0.052 0.000 1.123 190 R CA 1.759 57.808 56.100 -0.085 0.000 0.975 190 R CB -0.043 30.181 30.300 -0.127 0.000 0.866 190 R HN 0.340 nan 8.270 nan 0.000 0.446 191 D N -0.178 120.175 120.400 -0.078 0.000 2.149 191 D HA -0.122 4.518 4.640 -0.001 0.000 0.206 191 D C 1.711 177.711 176.300 -0.500 0.000 0.967 191 D CA 0.914 54.808 54.000 -0.177 0.000 0.848 191 D CB -0.215 40.626 40.800 0.068 0.000 0.998 191 D HN 0.154 nan 8.370 nan 0.000 0.474 192 E N 1.165 121.209 120.200 -0.260 0.000 2.085 192 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 192 E C 1.914 178.624 176.600 0.183 0.000 0.994 192 E CA 1.399 57.764 56.400 -0.058 0.000 0.801 192 E CB -0.296 29.462 29.700 0.097 0.000 0.743 192 E HN 0.178 nan 8.360 nan 0.000 0.453 193 A N -0.252 122.712 122.820 0.241 0.000 1.940 193 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 193 A C 2.446 180.166 177.584 0.228 0.000 1.176 193 A CA 1.730 53.934 52.037 0.278 0.000 0.631 193 A CB -0.607 18.531 19.000 0.229 0.000 0.814 193 A HN 0.202 nan 8.150 nan 0.000 0.446 194 V N -0.567 119.445 119.914 0.164 0.000 2.488 194 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 194 V C 2.198 178.561 176.094 0.448 0.000 1.046 194 V CA 1.957 64.418 62.300 0.268 0.000 1.053 194 V CB -1.231 30.701 31.823 0.182 0.000 0.679 194 V HN 0.735 nan 8.190 nan 0.000 0.458 195 H N 0.343 119.584 119.070 0.286 0.000 2.290 195 H HA -0.138 4.418 4.556 -0.001 0.000 0.298 195 H C 2.422 177.935 175.328 0.308 0.000 1.087 195 H CA 1.102 57.323 56.048 0.289 0.000 1.291 195 H CB -0.343 29.556 29.762 0.229 0.000 1.369 195 H HN 0.502 nan 8.280 nan 0.000 0.492 196 G N 0.219 109.268 108.800 0.416 0.000 2.421 196 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.216 196 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.216 196 G C 1.555 176.630 174.900 0.292 0.000 1.171 196 G CA 0.955 46.242 45.100 0.312 0.000 0.775 196 G HN 0.465 nan 8.290 nan 0.000 0.543 197 Y N 0.270 120.702 120.300 0.220 0.000 2.081 197 Y HA -0.259 4.290 4.550 -0.001 0.000 0.280 197 Y C 2.462 178.533 175.900 0.284 0.000 1.163 197 Y CA 1.936 60.159 58.100 0.205 0.000 1.135 197 Y CB -0.641 37.925 38.460 0.177 0.000 0.970 197 Y HN 0.238 nan 8.280 nan 0.000 0.498 198 Y N 0.401 120.746 120.300 0.076 0.000 2.133 198 Y HA -0.205 4.345 4.550 -0.001 0.000 0.287 198 Y C 2.304 178.252 175.900 0.079 0.000 1.134 198 Y CA 2.043 60.157 58.100 0.023 0.000 1.133 198 Y CB -0.686 37.901 38.460 0.213 0.000 0.987 198 Y HN 0.191 nan 8.280 nan 0.000 0.502 199 I N -0.318 120.314 120.570 0.103 0.000 2.361 199 I HA -0.237 3.933 4.170 -0.001 0.000 0.251 199 I C 2.567 178.665 176.117 -0.032 0.000 1.133 199 I CA 1.345 62.633 61.300 -0.020 0.000 1.413 199 I CB -0.918 37.135 38.000 0.088 0.000 1.073 199 I HN 0.364 nan 8.210 nan 0.000 0.424 200 G N 0.078 108.885 108.800 0.012 0.000 2.408 200 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.217 200 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.217 200 G C 1.595 176.500 174.900 0.008 0.000 1.150 200 G CA 0.552 45.656 45.100 0.007 0.000 0.776 200 G HN 0.375 nan 8.290 nan 0.000 0.542 201 Y N 1.710 121.878 120.300 -0.219 0.000 2.145 201 Y HA -0.037 4.512 4.550 -0.001 0.000 0.286 201 Y C 2.614 178.388 175.900 -0.210 0.000 1.145 201 Y CA 1.823 59.768 58.100 -0.260 0.000 1.148 201 Y CB -0.057 38.150 38.460 -0.422 0.000 0.981 201 Y HN -0.025 nan 8.280 nan 0.000 0.507 202 K N -0.363 119.772 120.400 -0.442 0.000 2.147 202 K HA -0.234 4.085 4.320 -0.001 0.000 0.205 202 K C 2.009 178.434 176.600 -0.293 0.000 1.049 202 K CA 1.629 57.631 56.287 -0.475 0.000 0.936 202 K CB -1.018 31.252 32.500 -0.383 0.000 0.722 202 K HN 0.545 nan 8.250 nan 0.000 0.446 203 Y N 2.309 122.439 120.300 -0.283 0.000 2.163 203 Y HA -0.196 4.354 4.550 -0.001 0.000 0.288 203 Y C 2.238 178.001 175.900 -0.228 0.000 1.136 203 Y CA 1.569 59.543 58.100 -0.210 0.000 1.147 203 Y CB -0.187 38.174 38.460 -0.166 0.000 0.987 203 Y HN 0.105 nan 8.280 nan 0.000 0.509 204 Q N 0.112 119.733 119.800 -0.298 0.000 2.096 204 Q HA -0.193 4.147 4.340 -0.001 0.000 0.204 204 Q C 2.345 178.110 176.000 -0.391 0.000 0.982 204 Q CA 2.232 57.815 55.803 -0.367 0.000 0.850 204 Q CB -0.244 28.372 28.738 -0.204 0.000 0.901 204 Q HN 0.567 nan 8.270 nan 0.000 0.422 205 I N 0.574 120.881 120.570 -0.437 0.000 2.179 205 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 205 I C 2.425 178.360 176.117 -0.302 0.000 1.088 205 I CA 0.951 62.026 61.300 -0.375 0.000 1.357 205 I CB -0.447 37.277 38.000 -0.460 0.000 1.051 205 I HN 0.174 nan 8.210 nan 0.000 0.409 206 A N 0.786 123.413 122.820 -0.322 0.000 1.978 206 A HA -0.171 4.149 4.320 -0.001 0.000 0.220 206 A C 2.318 179.731 177.584 -0.285 0.000 1.170 206 A CA 1.353 53.230 52.037 -0.266 0.000 0.636 206 A CB -0.794 18.063 19.000 -0.238 0.000 0.810 206 A HN 0.403 nan 8.150 nan 0.000 0.448 207 L N -0.657 120.325 121.223 -0.402 0.000 2.131 207 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 207 L C 2.646 179.391 176.870 -0.209 0.000 1.092 207 L CA 1.024 55.657 54.840 -0.345 0.000 0.759 207 L CB -0.415 41.383 42.059 -0.436 0.000 0.903 207 L HN 0.435 nan 8.230 nan 0.000 0.435 208 Q N 0.286 119.970 119.800 -0.194 0.000 2.291 208 Q HA -0.156 4.184 4.340 -0.001 0.000 0.205 208 Q C 1.529 177.464 176.000 -0.107 0.000 0.970 208 Q CA 1.095 56.819 55.803 -0.132 0.000 0.876 208 Q CB -0.134 28.531 28.738 -0.122 0.000 0.935 208 Q HN 0.513 nan 8.270 nan 0.000 0.455 209 K N 0.167 120.495 120.400 -0.120 0.000 2.476 209 K HA 0.215 4.534 4.320 -0.001 0.000 0.196 209 K C 0.336 176.887 176.600 -0.082 0.000 1.025 209 K CA 0.047 56.278 56.287 -0.094 0.000 1.138 209 K CB 0.368 32.809 32.500 -0.099 0.000 0.860 209 K HN 0.058 nan 8.250 nan 0.000 0.515 210 L N 0.263 121.434 121.223 -0.086 0.000 2.303 210 L HA 0.294 4.634 4.340 -0.001 0.000 0.266 210 L C 0.525 177.365 176.870 -0.051 0.000 1.011 210 L CA -1.099 53.700 54.840 -0.069 0.000 0.818 210 L CB 1.768 43.779 42.059 -0.079 0.000 1.326 210 L HN 0.009 nan 8.230 nan 0.000 0.435 211 S N 0.085 115.762 115.700 -0.037 0.000 2.600 211 S HA 0.266 4.736 4.470 -0.001 0.000 0.265 211 S C 0.991 175.578 174.600 -0.021 0.000 1.325 211 S CA -0.024 58.160 58.200 -0.026 0.000 1.002 211 S CB 1.345 64.534 63.200 -0.020 0.000 0.921 211 S HN 0.715 nan 8.310 nan 0.000 0.554 212 A N 1.111 123.923 122.820 -0.014 0.000 1.969 212 A HA 0.018 4.338 4.320 -0.001 0.000 0.218 212 A C 2.047 179.632 177.584 0.002 0.000 1.169 212 A CA 0.995 53.029 52.037 -0.005 0.000 0.635 212 A CB -0.816 18.182 19.000 -0.003 0.000 0.810 212 A HN 0.789 nan 8.150 nan 0.000 0.445 213 I N 0.164 120.733 120.570 -0.001 0.000 2.286 213 I HA -0.198 3.972 4.170 -0.001 0.000 0.248 213 I C 2.191 178.312 176.117 0.007 0.000 1.115 213 I CA 1.453 62.755 61.300 0.004 0.000 1.392 213 I CB -1.568 36.432 38.000 -0.000 0.000 1.065 213 I HN 0.465 nan 8.210 nan 0.000 0.418 214 E N 0.425 120.624 120.200 -0.001 0.000 2.112 214 E HA -0.103 4.247 4.350 -0.001 0.000 0.190 214 E C 2.333 178.940 176.600 0.012 0.000 0.979 214 E CA 0.487 56.886 56.400 -0.001 0.000 0.814 214 E CB 0.023 29.712 29.700 -0.019 0.000 0.762 214 E HN 0.432 nan 8.360 nan 0.000 0.460 215 R N 0.715 121.221 120.500 0.010 0.000 2.096 215 R HA -0.142 4.198 4.340 -0.001 0.000 0.235 215 R C 2.195 178.543 176.300 0.080 0.000 1.127 215 R CA 1.130 57.250 56.100 0.034 0.000 0.968 215 R CB -0.144 30.168 30.300 0.020 0.000 0.861 215 R HN 0.035 nan 8.270 nan 0.000 0.440 216 E N 1.349 121.581 120.200 0.053 0.000 2.077 216 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 216 E C 1.625 178.259 176.600 0.057 0.000 0.989 216 E CA 1.441 57.870 56.400 0.049 0.000 0.800 216 E CB 0.065 29.782 29.700 0.028 0.000 0.746 216 E HN 0.316 nan 8.360 nan 0.000 0.452 217 E N -0.222 120.012 120.200 0.056 0.000 2.110 217 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 217 E C 2.183 178.858 176.600 0.125 0.000 0.988 217 E CA 0.966 57.408 56.400 0.071 0.000 0.804 217 E CB -0.114 29.612 29.700 0.045 0.000 0.745 217 E HN 0.308 nan 8.360 nan 0.000 0.458 218 L N 0.912 122.219 121.223 0.140 0.000 2.109 218 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 218 L C 2.642 179.679 176.870 0.280 0.000 1.086 218 L CA 0.974 55.958 54.840 0.241 0.000 0.760 218 L CB -0.292 41.922 42.059 0.259 0.000 0.910 218 L HN 0.057 nan 8.230 nan 0.000 0.437 219 K N 0.923 121.429 120.400 0.177 0.000 2.026 219 K HA -0.235 4.084 4.320 -0.001 0.000 0.208 219 K C 2.217 178.747 176.600 -0.117 0.000 1.048 219 K CA 1.504 57.754 56.287 -0.062 0.000 0.929 219 K CB -0.140 32.311 32.500 -0.082 0.000 0.713 219 K HN 0.238 nan 8.250 nan 0.000 0.439 220 L N 0.439 121.655 121.223 -0.011 0.000 2.093 220 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 220 L C 2.271 179.153 176.870 0.020 0.000 1.085 220 L CA 1.233 56.063 54.840 -0.016 0.000 0.755 220 L CB -0.385 41.685 42.059 0.019 0.000 0.904 220 L HN 0.234 nan 8.230 nan 0.000 0.435 221 F N 0.934 120.876 119.950 -0.013 0.000 2.102 221 F HA -0.206 4.321 4.527 -0.001 0.000 0.298 221 F C 2.342 178.153 175.800 0.017 0.000 1.105 221 F CA 1.515 59.522 58.000 0.012 0.000 1.239 221 F CB -0.641 38.375 39.000 0.027 0.000 0.991 221 F HN 0.146 nan 8.300 nan 0.000 0.474 222 A N 0.951 123.751 122.820 -0.033 0.000 1.865 222 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 222 A C 2.338 179.880 177.584 -0.071 0.000 1.191 222 A CA 2.100 54.105 52.037 -0.053 0.000 0.623 222 A CB -1.329 17.683 19.000 0.021 0.000 0.826 222 A HN 0.519 nan 8.150 nan 0.000 0.444 223 L N -0.665 120.461 121.223 -0.161 0.000 2.046 223 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 223 L C 2.117 178.871 176.870 -0.193 0.000 1.077 223 L CA 1.431 56.160 54.840 -0.184 0.000 0.747 223 L CB -0.634 41.302 42.059 -0.205 0.000 0.896 223 L HN 0.320 nan 8.230 nan 0.000 0.432 224 D N -0.123 120.159 120.400 -0.197 0.000 2.117 224 D HA -0.168 4.472 4.640 -0.001 0.000 0.198 224 D C 2.040 178.212 176.300 -0.214 0.000 0.982 224 D CA 0.966 54.860 54.000 -0.177 0.000 0.828 224 D CB -0.145 40.573 40.800 -0.137 0.000 0.967 224 D HN 0.119 nan 8.370 nan 0.000 0.464 225 L N 0.663 121.681 121.223 -0.342 0.000 2.046 225 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 225 L C 2.071 178.803 176.870 -0.230 0.000 1.077 225 L CA 1.263 55.938 54.840 -0.274 0.000 0.747 225 L CB -0.756 41.072 42.059 -0.386 0.000 0.896 225 L HN 0.003 nan 8.230 nan 0.000 0.432 226 L N -0.883 120.128 121.223 -0.353 0.000 2.012 226 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 226 L C 2.346 179.020 176.870 -0.326 0.000 1.073 226 L CA 1.977 56.415 54.840 -0.670 0.000 0.748 226 L CB -0.599 41.033 42.059 -0.711 0.000 0.891 226 L HN 0.268 nan 8.230 nan 0.000 0.431 227 M N -0.701 118.788 119.600 -0.185 0.000 2.159 227 M HA -0.207 4.272 4.480 -0.001 0.000 0.263 227 M C 2.226 178.548 176.300 0.036 0.000 1.063 227 M CA 1.663 56.951 55.300 -0.020 0.000 1.110 227 M CB -1.234 31.341 32.600 -0.041 0.000 1.374 227 M HN 0.489 nan 8.290 nan 0.000 0.411 228 E N 0.677 120.859 120.200 -0.030 0.000 2.031 228 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 228 E C 2.127 178.739 176.600 0.020 0.000 0.994 228 E CA 1.030 57.427 56.400 -0.005 0.000 0.800 228 E CB 0.007 29.696 29.700 -0.019 0.000 0.752 228 E HN 0.453 nan 8.360 nan 0.000 0.447 229 L N 0.110 121.338 121.223 0.008 0.000 2.093 229 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 229 L C 2.585 179.591 176.870 0.226 0.000 1.085 229 L CA 1.150 56.042 54.840 0.087 0.000 0.755 229 L CB -0.581 41.530 42.059 0.087 0.000 0.904 229 L HN 0.295 nan 8.230 nan 0.000 0.435 230 Y N 1.191 121.520 120.300 0.048 0.000 2.114 230 Y HA -0.318 4.232 4.550 -0.001 0.000 0.284 230 Y C 2.285 178.255 175.900 0.116 0.000 1.143 230 Y CA 2.024 60.205 58.100 0.135 0.000 1.135 230 Y CB -0.391 38.037 38.460 -0.052 0.000 0.980 230 Y HN 0.224 nan 8.280 nan 0.000 0.499 231 D N -0.415 119.958 120.400 -0.046 0.000 2.144 231 D HA -0.224 4.415 4.640 -0.001 0.000 0.199 231 D C 2.072 178.311 176.300 -0.102 0.000 0.984 231 D CA 1.429 55.333 54.000 -0.159 0.000 0.834 231 D CB -0.504 40.281 40.800 -0.025 0.000 0.955 231 D HN 0.447 nan 8.370 nan 0.000 0.465 232 N N 0.129 118.810 118.700 -0.031 0.000 2.309 232 N HA -0.196 4.543 4.740 -0.001 0.000 0.182 232 N C 1.573 177.079 175.510 -0.007 0.000 1.018 232 N CA 0.866 53.906 53.050 -0.016 0.000 0.876 232 N CB 0.051 38.529 38.487 -0.014 0.000 0.972 232 N HN 0.137 nan 8.380 nan 0.000 0.434 233 E N 0.633 120.822 120.200 -0.018 0.000 2.152 233 E HA 0.018 4.368 4.350 -0.001 0.000 0.192 233 E C 1.996 178.591 176.600 -0.009 0.000 0.983 233 E CA 0.405 56.800 56.400 -0.008 0.000 0.818 233 E CB -0.103 29.570 29.700 -0.045 0.000 0.758 233 E HN 0.284 nan 8.360 nan 0.000 0.467 234 I N 0.971 121.452 120.570 -0.148 0.000 2.226 234 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 234 I C 2.139 178.222 176.117 -0.056 0.000 1.100 234 I CA 1.401 62.599 61.300 -0.169 0.000 1.374 234 I CB -0.883 36.946 38.000 -0.286 0.000 1.057 234 I HN 0.208 nan 8.210 nan 0.000 0.413 235 R N -0.458 120.029 120.500 -0.022 0.000 2.081 235 R HA -0.223 4.117 4.340 -0.001 0.000 0.235 235 R C 2.358 178.711 176.300 0.087 0.000 1.131 235 R CA 1.382 57.494 56.100 0.020 0.000 0.960 235 R CB -0.769 29.543 30.300 0.021 0.000 0.856 235 R HN 0.299 nan 8.270 nan 0.000 0.436 236 Y N 2.170 122.461 120.300 -0.016 0.000 2.145 236 Y HA -0.227 4.323 4.550 -0.001 0.000 0.286 236 Y C 2.300 178.247 175.900 0.079 0.000 1.145 236 Y CA 1.847 59.966 58.100 0.031 0.000 1.148 236 Y CB -0.505 37.960 38.460 0.009 0.000 0.981 236 Y HN -0.084 nan 8.280 nan 0.000 0.507 237 T N 0.452 115.066 114.554 0.100 0.000 2.708 237 T HA -0.193 4.156 4.350 -0.001 0.000 0.266 237 T C 1.617 176.350 174.700 0.056 0.000 1.037 237 T CA 1.857 63.996 62.100 0.065 0.000 1.146 237 T CB -0.264 68.586 68.868 -0.030 0.000 0.865 237 T HN 0.475 nan 8.240 nan 0.000 0.435 238 E N 0.985 121.182 120.200 -0.004 0.000 2.153 238 E HA -0.054 4.296 4.350 -0.001 0.000 0.194 238 E C 2.462 179.051 176.600 -0.019 0.000 0.988 238 E CA 0.949 57.338 56.400 -0.019 0.000 0.811 238 E CB -0.164 29.516 29.700 -0.034 0.000 0.746 238 E HN 0.495 nan 8.360 nan 0.000 0.466 239 A N 1.032 123.838 122.820 -0.024 0.000 1.898 239 A HA -0.051 4.269 4.320 -0.001 0.000 0.214 239 A C 2.157 179.682 177.584 -0.098 0.000 1.183 239 A CA 0.578 52.593 52.037 -0.036 0.000 0.622 239 A CB -0.430 18.574 19.000 0.008 0.000 0.824 239 A HN 0.097 nan 8.150 nan 0.000 0.444 240 L N -1.791 119.326 121.223 -0.177 0.000 1.994 240 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 240 L C 1.604 178.242 176.870 -0.387 0.000 1.071 240 L CA 1.270 55.891 54.840 -0.364 0.000 0.745 240 L CB -0.444 41.260 42.059 -0.592 0.000 0.892 240 L HN 0.528 nan 8.230 nan 0.000 0.431 241 Y N -0.751 119.433 120.300 -0.193 0.000 2.537 241 Y HA 0.231 4.781 4.550 -0.001 0.000 0.303 241 Y C 1.911 177.690 175.900 -0.201 0.000 1.176 241 Y CA 0.010 58.001 58.100 -0.182 0.000 1.273 241 Y CB -0.876 37.485 38.460 -0.166 0.000 1.110 241 Y HN 0.079 nan 8.280 nan 0.000 0.518 242 A N -0.022 122.755 122.820 -0.072 0.000 1.915 242 A HA -0.240 4.080 4.320 -0.001 0.000 0.220 242 A C 2.058 179.564 177.584 -0.131 0.000 1.198 242 A CA 2.059 54.042 52.037 -0.090 0.000 0.647 242 A CB -0.183 18.763 19.000 -0.090 0.000 0.825 242 A HN 0.332 nan 8.150 nan 0.000 0.456 243 E N -1.133 118.963 120.200 -0.174 0.000 2.044 243 E HA -0.039 4.310 4.350 -0.001 0.000 0.209 243 E C 2.054 178.451 176.600 -0.337 0.000 0.917 243 E CA 1.564 57.830 56.400 -0.223 0.000 0.963 243 E CB -1.587 27.977 29.700 -0.225 0.000 0.919 243 E HN 0.726 nan 8.360 nan 0.000 0.528 244 T N -0.862 113.383 114.554 -0.515 0.000 9.700 244 T HA -0.365 3.985 4.350 -0.001 0.000 0.364 244 T C 1.551 175.589 174.700 -1.103 0.000 1.428 244 T CA 4.091 65.549 62.100 -1.071 0.000 2.245 244 T CB -1.567 66.709 68.868 -0.987 0.000 2.685 244 T HN 1.134 nan 8.240 nan 0.000 1.033 245 G N -0.851 107.582 108.800 -0.611 0.000 2.141 245 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.231 245 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.231 245 G C 0.297 175.053 174.900 -0.240 0.000 0.984 245 G CA 0.569 45.442 45.100 -0.379 0.000 0.660 245 G HN 0.709 nan 8.290 nan 0.000 0.525 246 W N -0.071 121.102 121.300 -0.211 0.000 3.127 246 W HA 0.428 5.088 4.660 -0.000 0.000 0.344 246 W C 1.625 177.777 176.519 -0.612 0.000 1.151 246 W CA -0.050 57.040 57.345 -0.424 0.000 1.765 246 W CB -0.892 28.239 29.460 -0.547 0.000 1.085 246 W HN 0.129 nan 8.180 nan 0.000 0.596 247 V N 1.981 121.747 119.914 -0.247 0.000 2.278 247 V HA -0.382 3.738 4.120 -0.001 0.000 0.251 247 V C 2.238 178.147 176.094 -0.309 0.000 1.062 247 V CA 2.192 64.307 62.300 -0.309 0.000 1.038 247 V CB -0.639 31.086 31.823 -0.164 0.000 0.646 247 V HN 0.164 nan 8.190 nan 0.000 0.447 248 N N 0.072 118.650 118.700 -0.203 0.000 2.309 248 N HA -0.150 4.590 4.740 -0.001 0.000 0.182 248 N C 1.489 176.886 175.510 -0.188 0.000 1.018 248 N CA 1.661 54.619 53.050 -0.153 0.000 0.876 248 N CB -0.329 38.109 38.487 -0.081 0.000 0.972 248 N HN 0.608 nan 8.380 nan 0.000 0.434 249 D N -0.005 120.230 120.400 -0.276 0.000 2.123 249 D HA -0.052 4.587 4.640 -0.001 0.000 0.200 249 D C 2.032 178.024 176.300 -0.512 0.000 0.976 249 D CA 0.535 54.356 54.000 -0.299 0.000 0.831 249 D CB 0.079 40.727 40.800 -0.253 0.000 0.974 249 D HN -0.037 nan 8.370 nan 0.000 0.469 250 V N 0.916 120.306 119.914 -0.873 0.000 2.343 250 V HA -0.236 3.883 4.120 -0.001 0.000 0.247 250 V C 2.116 178.046 176.094 -0.274 0.000 1.051 250 V CA 1.498 63.319 62.300 -0.798 0.000 1.036 250 V CB -0.404 30.773 31.823 -1.077 0.000 0.654 250 V HN 0.175 nan 8.190 nan 0.000 0.451 251 K N 0.515 120.772 120.400 -0.239 0.000 2.032 251 K HA -0.180 4.139 4.320 -0.001 0.000 0.209 251 K C 2.334 178.933 176.600 -0.002 0.000 1.048 251 K CA 1.627 57.856 56.287 -0.097 0.000 0.927 251 K CB -0.494 31.952 32.500 -0.090 0.000 0.712 251 K HN 0.472 nan 8.250 nan 0.000 0.441 252 A N 0.942 123.762 122.820 0.000 0.000 1.978 252 A HA -0.185 4.135 4.320 -0.001 0.000 0.220 252 A C 1.966 179.653 177.584 0.171 0.000 1.170 252 A CA 1.204 53.281 52.037 0.067 0.000 0.636 252 A CB -0.620 18.415 19.000 0.058 0.000 0.810 252 A HN 0.338 nan 8.150 nan 0.000 0.448 253 F N 0.578 120.529 119.950 0.003 0.000 2.186 253 F HA -0.051 4.475 4.527 -0.001 0.000 0.299 253 F C 1.873 177.779 175.800 0.177 0.000 1.090 253 F CA 1.067 59.141 58.000 0.122 0.000 1.307 253 F CB -0.353 38.727 39.000 0.134 0.000 1.019 253 F HN 0.139 nan 8.300 nan 0.000 0.489 254 L N -0.988 120.305 121.223 0.117 0.000 2.012 254 L HA -0.322 4.018 4.340 -0.001 0.000 0.210 254 L C 2.647 179.572 176.870 0.091 0.000 1.073 254 L CA 1.587 56.504 54.840 0.128 0.000 0.748 254 L CB -1.310 40.865 42.059 0.195 0.000 0.891 254 L HN 0.190 nan 8.230 nan 0.000 0.431 255 C N -1.291 117.929 119.300 -0.133 0.000 2.429 255 C HA -0.224 4.236 4.460 -0.001 0.000 0.277 255 C C 2.749 177.607 174.990 -0.219 0.000 1.262 255 C CA 0.432 59.079 59.018 -0.618 0.000 1.733 255 C CB -0.917 26.484 27.740 -0.566 0.000 2.010 255 C HN 0.529 nan 8.230 nan 0.000 0.483 256 Y N 2.865 123.092 120.300 -0.122 0.000 2.128 256 Y HA -0.183 4.367 4.550 -0.001 0.000 0.284 256 Y C 2.312 178.161 175.900 -0.085 0.000 1.154 256 Y CA 1.989 60.063 58.100 -0.044 0.000 1.149 256 Y CB -0.617 37.868 38.460 0.041 0.000 0.976 256 Y HN 0.335 nan 8.280 nan 0.000 0.505 257 N N 0.265 118.873 118.700 -0.155 0.000 2.331 257 N HA -0.083 4.657 4.740 -0.001 0.000 0.180 257 N C 1.942 177.423 175.510 -0.049 0.000 1.019 257 N CA 1.071 53.990 53.050 -0.219 0.000 0.881 257 N CB -0.456 37.924 38.487 -0.180 0.000 0.972 257 N HN 0.516 nan 8.380 nan 0.000 0.435 258 A N 1.778 124.581 122.820 -0.029 0.000 1.902 258 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 258 A C 2.038 179.574 177.584 -0.081 0.000 1.181 258 A CA 1.208 53.104 52.037 -0.235 0.000 0.623 258 A CB -0.370 18.295 19.000 -0.558 0.000 0.818 258 A HN 0.195 nan 8.150 nan 0.000 0.443 259 N N 0.105 118.778 118.700 -0.045 0.000 2.166 259 N HA -0.122 4.618 4.740 -0.001 0.000 0.186 259 N C 1.598 177.073 175.510 -0.057 0.000 1.019 259 N CA 1.485 54.532 53.050 -0.004 0.000 0.856 259 N CB -0.312 38.176 38.487 0.001 0.000 0.993 259 N HN 0.569 nan 8.380 nan 0.000 0.426 260 K N 0.639 120.940 120.400 -0.164 0.000 2.097 260 K HA 0.050 4.370 4.320 -0.001 0.000 0.205 260 K C 2.051 178.635 176.600 -0.026 0.000 1.050 260 K CA 1.024 57.219 56.287 -0.153 0.000 0.938 260 K CB -0.076 32.238 32.500 -0.311 0.000 0.718 260 K HN 0.112 nan 8.250 nan 0.000 0.442 261 A N 1.578 124.418 122.820 0.034 0.000 1.877 261 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 261 A C 2.124 179.821 177.584 0.188 0.000 1.186 261 A CA 1.261 53.401 52.037 0.171 0.000 0.620 261 A CB -0.686 18.520 19.000 0.344 0.000 0.822 261 A HN 0.154 nan 8.150 nan 0.000 0.443 262 L N -1.093 120.245 121.223 0.192 0.000 2.042 262 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 262 L C 2.854 179.824 176.870 0.166 0.000 1.076 262 L CA 1.697 56.677 54.840 0.234 0.000 0.749 262 L CB -0.468 41.699 42.059 0.181 0.000 0.893 262 L HN 0.447 nan 8.230 nan 0.000 0.432 263 M N -1.070 118.588 119.600 0.096 0.000 2.319 263 M HA -0.156 4.324 4.480 -0.001 0.000 0.265 263 M C 1.691 178.024 176.300 0.054 0.000 1.068 263 M CA 1.478 56.818 55.300 0.066 0.000 1.118 263 M CB -0.603 32.025 32.600 0.047 0.000 1.395 263 M HN 0.318 nan 8.290 nan 0.000 0.435 264 N N 0.562 119.301 118.700 0.065 0.000 2.381 264 N HA -0.063 4.676 4.740 -0.001 0.000 0.182 264 N C 1.376 176.897 175.510 0.019 0.000 1.025 264 N CA 0.686 53.783 53.050 0.078 0.000 0.888 264 N CB 0.042 38.590 38.487 0.103 0.000 0.965 264 N HN 0.336 nan 8.380 nan 0.000 0.438 265 L N -0.809 120.394 121.223 -0.032 0.000 2.567 265 L HA 0.185 4.525 4.340 -0.001 0.000 0.225 265 L C 1.235 177.939 176.870 -0.277 0.000 1.119 265 L CA 0.054 54.815 54.840 -0.133 0.000 0.871 265 L CB 0.267 42.212 42.059 -0.190 0.000 1.036 265 L HN 0.217 nan 8.230 nan 0.000 0.459 266 G N -1.386 107.294 108.800 -0.200 0.000 2.157 266 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.239 266 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.239 266 G C -0.118 174.641 174.900 -0.236 0.000 0.982 266 G CA -0.426 44.545 45.100 -0.216 0.000 0.650 266 G HN 0.160 nan 8.290 nan 0.000 0.527 267 Y N 0.791 121.132 120.300 0.068 0.000 2.432 267 Y HA 0.665 5.215 4.550 -0.001 0.000 0.322 267 Y C 0.849 176.766 175.900 0.028 0.000 1.246 267 Y CA -1.485 56.642 58.100 0.046 0.000 1.268 267 Y CB 0.582 39.069 38.460 0.045 0.000 1.276 267 Y HN 0.022 nan 8.280 nan 0.000 0.499 268 E N 0.646 120.967 120.200 0.202 0.000 2.349 268 E HA 0.401 4.750 4.350 -0.001 0.000 0.265 268 E C -0.298 176.340 176.600 0.064 0.000 1.064 268 E CA -0.490 55.968 56.400 0.097 0.000 0.886 268 E CB 1.074 30.810 29.700 0.061 0.000 1.036 268 E HN 0.704 nan 8.360 nan 0.000 0.413 269 A N 2.138 124.983 122.820 0.041 0.000 2.561 269 A HA -0.018 4.301 4.320 -0.001 0.000 0.234 269 A C 0.792 178.359 177.584 -0.028 0.000 1.055 269 A CA 0.100 52.152 52.037 0.025 0.000 0.756 269 A CB 0.124 19.146 19.000 0.035 0.000 0.986 269 A HN 0.555 nan 8.150 nan 0.000 0.505 270 L N 1.466 122.642 121.223 -0.079 0.000 2.577 270 L HA 0.452 4.792 4.340 -0.001 0.000 0.225 270 L C -0.119 176.503 176.870 -0.413 0.000 1.053 270 L CA 0.589 55.257 54.840 -0.288 0.000 0.866 270 L CB 0.019 41.794 42.059 -0.474 0.000 1.132 270 L HN 0.571 nan 8.230 nan 0.000 0.486 271 F N 2.917 122.797 119.950 -0.118 0.000 2.410 271 F HA 0.464 4.991 4.527 -0.001 0.000 0.349 271 F C -1.744 174.036 175.800 -0.033 0.000 1.117 271 F CA -2.424 55.519 58.000 -0.095 0.000 1.104 271 F CB 0.140 39.071 39.000 -0.116 0.000 1.122 271 F HN -0.020 nan 8.300 nan 0.000 0.483 272 P HA 0.047 nan 4.420 nan 0.000 0.272 272 P C -2.144 175.228 177.300 0.121 0.000 1.230 272 P CA -1.211 61.943 63.100 0.090 0.000 0.788 272 P CB 0.729 32.462 31.700 0.056 0.000 0.949 273 P HA -0.181 nan 4.420 nan 0.000 0.217 273 P C 0.830 178.187 177.300 0.094 0.000 1.148 273 P CA 1.667 64.828 63.100 0.102 0.000 0.828 273 P CB 0.037 31.786 31.700 0.081 0.000 0.783 274 E N -0.902 119.347 120.200 0.082 0.000 2.418 274 E HA -0.012 4.338 4.350 -0.001 0.000 0.197 274 E C 2.036 178.687 176.600 0.085 0.000 1.026 274 E CA 0.929 57.373 56.400 0.073 0.000 0.862 274 E CB -0.559 29.176 29.700 0.059 0.000 0.799 274 E HN 0.356 nan 8.360 nan 0.000 0.518 275 M N -0.738 118.930 119.600 0.114 0.000 2.421 275 M HA 0.266 4.745 4.480 -0.001 0.000 0.258 275 M C 1.026 177.389 176.300 0.104 0.000 1.122 275 M CA 0.213 55.587 55.300 0.123 0.000 1.078 275 M CB 0.840 33.558 32.600 0.197 0.000 1.380 275 M HN 0.073 nan 8.290 nan 0.000 0.499 276 A N 0.129 123.026 122.820 0.128 0.000 2.701 276 A HA 0.134 4.454 4.320 -0.001 0.000 0.297 276 A C -0.273 177.402 177.584 0.151 0.000 1.197 276 A CA -0.357 51.773 52.037 0.156 0.000 0.963 276 A CB -0.219 18.907 19.000 0.211 0.000 1.175 276 A HN 0.227 nan 8.150 nan 0.000 0.531 277 D N 1.529 121.989 120.400 0.100 0.000 2.374 277 D HA 0.265 4.904 4.640 -0.001 0.000 0.240 277 D C -0.673 175.655 176.300 0.046 0.000 1.229 277 D CA 0.426 54.466 54.000 0.067 0.000 0.895 277 D CB 0.971 41.805 40.800 0.057 0.000 1.046 277 D HN 0.066 nan 8.370 nan 0.000 0.498 278 V N 4.895 124.806 119.914 -0.005 0.000 2.465 278 V HA 0.094 4.214 4.120 -0.001 0.000 0.279 278 V C 1.007 177.091 176.094 -0.017 0.000 1.045 278 V CA -1.111 61.181 62.300 -0.013 0.000 0.938 278 V CB 1.313 33.057 31.823 -0.132 0.000 0.986 278 V HN 0.560 nan 8.190 nan 0.000 0.467 279 N N 7.483 126.195 118.700 0.019 0.000 2.359 279 N HA 0.002 4.742 4.740 -0.001 0.000 0.261 279 N C -1.135 174.355 175.510 -0.033 0.000 1.267 279 N CA -0.939 52.115 53.050 0.008 0.000 0.864 279 N CB 1.497 40.005 38.487 0.034 0.000 1.063 279 N HN 0.394 nan 8.380 nan 0.000 0.474 280 P HA -0.172 nan 4.420 nan 0.000 0.220 280 P C 0.775 178.042 177.300 -0.056 0.000 1.144 280 P CA 1.179 64.258 63.100 -0.035 0.000 0.800 280 P CB 0.149 31.837 31.700 -0.019 0.000 0.772 281 A N 0.175 122.956 122.820 -0.066 0.000 1.898 281 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 281 A C 2.277 179.769 177.584 -0.152 0.000 1.181 281 A CA 1.208 53.185 52.037 -0.100 0.000 0.620 281 A CB -1.121 17.820 19.000 -0.100 0.000 0.819 281 A HN 0.037 nan 8.150 nan 0.000 0.442 282 I N -0.039 120.425 120.570 -0.177 0.000 2.202 282 I HA -0.178 3.992 4.170 -0.001 0.000 0.242 282 I C 2.468 178.483 176.117 -0.169 0.000 1.091 282 I CA 1.100 62.237 61.300 -0.272 0.000 1.368 282 I CB -1.368 36.424 38.000 -0.345 0.000 1.058 282 I HN 0.284 nan 8.210 nan 0.000 0.410 283 L N 0.590 121.751 121.223 -0.104 0.000 2.046 283 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 283 L C 2.844 179.699 176.870 -0.025 0.000 1.077 283 L CA 1.318 56.134 54.840 -0.040 0.000 0.747 283 L CB -0.722 41.310 42.059 -0.046 0.000 0.896 283 L HN 0.182 nan 8.230 nan 0.000 0.432 284 A N 0.405 123.195 122.820 -0.050 0.000 1.841 284 A HA -0.215 4.105 4.320 -0.001 0.000 0.216 284 A C 2.382 179.930 177.584 -0.059 0.000 1.199 284 A CA 1.894 53.903 52.037 -0.047 0.000 0.621 284 A CB -0.987 17.978 19.000 -0.058 0.000 0.835 284 A HN 0.387 nan 8.150 nan 0.000 0.445 285 A N -1.544 121.219 122.820 -0.096 0.000 2.259 285 A HA 0.204 4.523 4.320 -0.001 0.000 0.212 285 A C 1.816 179.342 177.584 -0.096 0.000 1.178 285 A CA 1.399 53.369 52.037 -0.113 0.000 0.734 285 A CB -0.520 18.381 19.000 -0.164 0.000 0.774 285 A HN 0.553 nan 8.150 nan 0.000 0.481 286 L N -0.859 120.333 121.223 -0.052 0.000 2.129 286 L HA 0.257 4.597 4.340 -0.001 0.000 0.200 286 L C 1.250 178.135 176.870 0.025 0.000 1.159 286 L CA 2.049 56.894 54.840 0.009 0.000 0.795 286 L CB -0.389 41.735 42.059 0.108 0.000 0.951 286 L HN 0.569 nan 8.230 nan 0.000 0.463 287 S N -0.304 115.440 115.700 0.074 0.000 4.051 287 S HA -0.057 4.413 4.470 -0.001 0.000 0.447 287 S C -2.140 172.535 174.600 0.125 0.000 0.867 287 S CA 0.301 58.540 58.200 0.066 0.000 1.246 287 S CB -1.382 61.814 63.200 -0.007 0.000 0.825 287 S HN 0.577 nan 8.310 nan 0.000 0.579 288 P HA 0.363 nan 4.420 nan 0.000 0.340 288 P C 0.459 177.987 177.300 0.381 0.000 1.327 288 P CA -0.335 63.060 63.100 0.493 0.000 0.823 288 P CB 0.436 32.567 31.700 0.718 0.000 1.953 289 N N 0.000 118.902 118.700 0.336 0.000 1.763 289 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 289 N CA 0.000 53.115 53.050 0.108 0.000 0.885 289 N CB 0.000 38.394 38.487 -0.156 0.000 1.341 289 N HN 0.000 nan 8.380 nan 0.000 0.667