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 1f99_1_L DATA FIRST_RESID 1 DATA SEQUENCE MLDAFAKVVA QADARGEFLS NTQIDALLAI VSEGNKRLDV VNKITNNASA DATA SEQUENCE IVTNAARALF AEQPQLISPG GNAYTSRRMA ACLRDMEIVL RYVSYAMIAG DATA SEQUENCE DASVLDDRCL NGLRETYQAL GTPGASVAVA IQKMKDAALA LVNDTTGTPA DATA SEQUENCE GDCASLVAEI ATYFDRAAAA VA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 3.501 124.729 121.223 0.009 0.000 2.388 2 L HA 0.701 5.041 4.340 0.001 0.000 0.264 2 L C -0.831 176.056 176.870 0.029 0.000 0.998 2 L CA 0.120 54.972 54.840 0.020 0.000 0.817 2 L CB 2.141 44.211 42.059 0.018 0.000 1.338 2 L HN 0.855 nan 8.230 nan 0.000 0.414 3 D N 1.206 121.641 120.400 0.058 0.000 2.588 3 D HA 0.489 5.130 4.640 0.001 0.000 0.268 3 D C 0.800 177.136 176.300 0.060 0.000 1.176 3 D CA -0.068 53.979 54.000 0.078 0.000 1.080 3 D CB 0.453 41.344 40.800 0.151 0.000 1.186 3 D HN 0.474 nan 8.370 nan 0.000 0.619 4 A N -1.048 121.774 122.820 0.003 0.000 2.019 4 A HA -0.045 4.275 4.320 0.001 0.000 0.219 4 A C 1.869 179.313 177.584 -0.233 0.000 1.164 4 A CA 0.974 52.913 52.037 -0.162 0.000 0.644 4 A CB -1.034 17.772 19.000 -0.323 0.000 0.805 4 A HN 0.493 nan 8.150 nan 0.000 0.449 5 F N -0.322 119.634 119.950 0.011 0.000 2.219 5 F HA 0.119 4.646 4.527 0.001 0.000 0.294 5 F C 2.711 178.513 175.800 0.004 0.000 1.086 5 F CA 0.825 58.830 58.000 0.009 0.000 1.330 5 F CB -0.441 38.563 39.000 0.006 0.000 1.047 5 F HN 0.208 nan 8.300 nan 0.000 0.495 6 A N -0.089 122.844 122.820 0.189 0.000 2.015 6 A HA -0.154 4.166 4.320 0.001 0.000 0.219 6 A C 2.217 179.833 177.584 0.053 0.000 1.163 6 A CA 1.297 53.392 52.037 0.097 0.000 0.646 6 A CB -0.635 18.409 19.000 0.073 0.000 0.806 6 A HN 0.312 nan 8.150 nan 0.000 0.448 7 K N -0.069 120.354 120.400 0.038 0.000 2.026 7 K HA -0.089 4.231 4.320 0.001 0.000 0.208 7 K C 1.780 178.386 176.600 0.010 0.000 1.048 7 K CA 1.626 57.922 56.287 0.015 0.000 0.929 7 K CB -0.227 32.274 32.500 0.002 0.000 0.713 7 K HN 0.255 nan 8.250 nan 0.000 0.439 8 V N 0.808 120.727 119.914 0.008 0.000 2.343 8 V HA -0.204 3.916 4.120 0.001 0.000 0.247 8 V C 2.316 178.422 176.094 0.019 0.000 1.051 8 V CA 1.336 63.642 62.300 0.009 0.000 1.036 8 V CB -0.092 31.734 31.823 0.005 0.000 0.654 8 V HN 0.144 nan 8.190 nan 0.000 0.451 9 V N 0.201 120.135 119.914 0.032 0.000 2.427 9 V HA -0.198 3.922 4.120 0.001 0.000 0.248 9 V C 2.645 178.741 176.094 0.003 0.000 1.051 9 V CA 1.879 64.192 62.300 0.022 0.000 1.048 9 V CB -0.826 31.018 31.823 0.036 0.000 0.666 9 V HN 0.558 nan 8.190 nan 0.000 0.456 10 A N -1.061 121.763 122.820 0.006 0.000 2.015 10 A HA -0.234 4.086 4.320 0.001 0.000 0.219 10 A C 2.137 179.718 177.584 -0.005 0.000 1.163 10 A CA 1.556 53.592 52.037 -0.002 0.000 0.646 10 A CB -0.333 18.668 19.000 0.002 0.000 0.806 10 A HN 0.634 nan 8.150 nan 0.000 0.448 11 Q N -0.740 119.059 119.800 -0.001 0.000 2.123 11 Q HA 0.014 4.354 4.340 0.001 0.000 0.199 11 Q C 2.418 178.415 176.000 -0.005 0.000 0.966 11 Q CA 1.076 56.878 55.803 -0.002 0.000 0.845 11 Q CB -0.308 28.431 28.738 0.001 0.000 0.907 11 Q HN 0.668 nan 8.270 nan 0.000 0.439 12 A N 1.292 124.109 122.820 -0.005 0.000 1.898 12 A HA -0.242 4.079 4.320 0.001 0.000 0.216 12 A C 1.698 179.262 177.584 -0.033 0.000 1.181 12 A CA 1.839 53.869 52.037 -0.012 0.000 0.620 12 A CB -0.594 18.400 19.000 -0.009 0.000 0.819 12 A HN 0.356 nan 8.150 nan 0.000 0.442 13 D N -0.126 120.249 120.400 -0.041 0.000 2.117 13 D HA -0.058 4.583 4.640 0.001 0.000 0.197 13 D C 1.984 178.262 176.300 -0.037 0.000 0.987 13 D CA 1.615 55.583 54.000 -0.053 0.000 0.829 13 D CB -0.208 40.564 40.800 -0.047 0.000 0.961 13 D HN 0.337 nan 8.370 nan 0.000 0.460 14 A N -0.055 122.751 122.820 -0.023 0.000 2.024 14 A HA -0.136 4.184 4.320 0.001 0.000 0.220 14 A C 2.115 179.692 177.584 -0.013 0.000 1.164 14 A CA 1.253 53.281 52.037 -0.016 0.000 0.643 14 A CB -0.369 18.625 19.000 -0.010 0.000 0.806 14 A HN 0.263 nan 8.150 nan 0.000 0.451 15 R N -1.869 118.623 120.500 -0.012 0.000 2.290 15 R HA 0.271 4.612 4.340 0.001 0.000 0.197 15 R C 1.149 177.443 176.300 -0.009 0.000 0.913 15 R CA 0.493 56.590 56.100 -0.005 0.000 1.040 15 R CB 0.096 30.398 30.300 0.003 0.000 0.992 15 R HN 0.624 nan 8.270 nan 0.000 0.500 16 G N 1.804 110.587 108.800 -0.028 0.000 2.198 16 G HA2 -0.291 3.669 3.960 0.001 0.000 0.257 16 G HA3 -0.291 3.669 3.960 0.001 0.000 0.257 16 G C -0.397 174.475 174.900 -0.046 0.000 1.042 16 G CA 0.068 45.141 45.100 -0.045 0.000 0.791 16 G HN 0.366 nan 8.290 nan 0.000 0.502 17 E N -1.185 118.991 120.200 -0.040 0.000 2.221 17 E HA 0.659 5.010 4.350 0.001 0.000 0.268 17 E C -0.010 176.575 176.600 -0.025 0.000 0.933 17 E CA -1.001 55.412 56.400 0.021 0.000 0.809 17 E CB 1.087 30.823 29.700 0.059 0.000 1.190 17 E HN 0.158 nan 8.360 nan 0.000 0.406 18 F N 1.335 121.291 119.950 0.009 0.000 2.410 18 F HA 0.135 4.662 4.527 0.001 0.000 0.334 18 F C 0.418 176.226 175.800 0.013 0.000 1.134 18 F CA -0.672 57.335 58.000 0.012 0.000 1.227 18 F CB 0.356 39.362 39.000 0.011 0.000 1.194 18 F HN 0.197 nan 8.300 nan 0.000 0.571 19 L N 1.803 123.143 121.223 0.195 0.000 2.461 19 L HA 0.120 4.461 4.340 0.001 0.000 0.272 19 L C 0.532 177.469 176.870 0.112 0.000 1.197 19 L CA 0.243 55.155 54.840 0.121 0.000 0.836 19 L CB 0.506 42.623 42.059 0.097 0.000 1.105 19 L HN 0.732 nan 8.230 nan 0.000 0.477 20 S N 1.314 117.058 115.700 0.074 0.000 2.645 20 S HA 0.243 4.713 4.470 0.001 0.000 0.266 20 S C 0.945 175.571 174.600 0.043 0.000 1.258 20 S CA -0.667 57.565 58.200 0.053 0.000 0.990 20 S CB 0.564 63.788 63.200 0.039 0.000 0.967 20 S HN 0.580 nan 8.310 nan 0.000 0.556 21 N N 0.944 119.661 118.700 0.030 0.000 2.244 21 N HA -0.071 4.669 4.740 0.001 0.000 0.183 21 N C 1.670 177.195 175.510 0.025 0.000 1.016 21 N CA 1.523 54.588 53.050 0.025 0.000 0.866 21 N CB -1.061 37.436 38.487 0.016 0.000 0.980 21 N HN 0.736 nan 8.380 nan 0.000 0.430 22 T N 1.683 116.250 114.554 0.021 0.000 2.652 22 T HA -0.154 4.196 4.350 0.001 0.000 0.267 22 T C 1.945 176.656 174.700 0.019 0.000 1.039 22 T CA 1.240 63.350 62.100 0.017 0.000 1.153 22 T CB -0.251 68.625 68.868 0.013 0.000 0.863 22 T HN 0.352 nan 8.240 nan 0.000 0.428 23 Q N -0.075 119.739 119.800 0.024 0.000 2.096 23 Q HA -0.073 4.267 4.340 0.001 0.000 0.204 23 Q C 2.401 178.422 176.000 0.034 0.000 0.982 23 Q CA 1.083 56.901 55.803 0.024 0.000 0.850 23 Q CB -0.239 28.518 28.738 0.032 0.000 0.901 23 Q HN 0.406 nan 8.270 nan 0.000 0.422 24 I N 1.255 121.853 120.570 0.048 0.000 2.142 24 I HA -0.246 3.924 4.170 0.001 0.000 0.240 24 I C 1.633 177.782 176.117 0.054 0.000 1.078 24 I CA 1.443 62.780 61.300 0.062 0.000 1.343 24 I CB -1.107 36.929 38.000 0.059 0.000 1.046 24 I HN 0.195 nan 8.210 nan 0.000 0.405 25 D N 1.137 121.559 120.400 0.038 0.000 2.123 25 D HA -0.140 4.500 4.640 0.001 0.000 0.196 25 D C 2.249 178.564 176.300 0.025 0.000 0.992 25 D CA 1.606 55.625 54.000 0.031 0.000 0.833 25 D CB -0.126 40.687 40.800 0.021 0.000 0.954 25 D HN 0.319 nan 8.370 nan 0.000 0.455 26 A N 0.260 123.087 122.820 0.013 0.000 1.933 26 A HA -0.105 4.215 4.320 0.001 0.000 0.218 26 A C 2.319 179.891 177.584 -0.020 0.000 1.175 26 A CA 0.881 52.914 52.037 -0.007 0.000 0.628 26 A CB -0.618 18.370 19.000 -0.021 0.000 0.814 26 A HN 0.231 nan 8.150 nan 0.000 0.444 27 L N -1.249 119.973 121.223 -0.001 0.000 2.179 27 L HA -0.066 4.274 4.340 0.001 0.000 0.208 27 L C 2.391 179.335 176.870 0.124 0.000 1.096 27 L CA 0.460 55.304 54.840 0.008 0.000 0.779 27 L CB -0.425 41.697 42.059 0.105 0.000 0.922 27 L HN 0.310 nan 8.230 nan 0.000 0.443 28 L N 0.037 121.323 121.223 0.106 0.000 2.079 28 L HA -0.216 4.125 4.340 0.001 0.000 0.210 28 L C 2.807 179.723 176.870 0.077 0.000 1.081 28 L CA 1.548 56.447 54.840 0.099 0.000 0.752 28 L CB -0.650 41.449 42.059 0.065 0.000 0.896 28 L HN 0.217 nan 8.230 nan 0.000 0.433 29 A N -0.282 122.566 122.820 0.047 0.000 1.933 29 A HA -0.182 4.138 4.320 0.001 0.000 0.218 29 A C 2.252 179.859 177.584 0.039 0.000 1.175 29 A CA 1.650 53.707 52.037 0.032 0.000 0.628 29 A CB -0.707 18.300 19.000 0.012 0.000 0.814 29 A HN 0.408 nan 8.150 nan 0.000 0.444 30 I N -0.639 119.953 120.570 0.037 0.000 2.252 30 I HA -0.183 3.988 4.170 0.001 0.000 0.245 30 I C 2.289 178.482 176.117 0.127 0.000 1.102 30 I CA 0.910 62.239 61.300 0.048 0.000 1.385 30 I CB -0.292 37.684 38.000 -0.041 0.000 1.064 30 I HN 0.141 nan 8.210 nan 0.000 0.414 31 V N 0.192 120.215 119.914 0.181 0.000 2.343 31 V HA -0.269 3.852 4.120 0.001 0.000 0.247 31 V C 2.515 178.663 176.094 0.090 0.000 1.051 31 V CA 2.089 64.484 62.300 0.159 0.000 1.036 31 V CB -0.550 31.362 31.823 0.150 0.000 0.654 31 V HN 0.374 nan 8.190 nan 0.000 0.451 32 S N -0.629 115.113 115.700 0.070 0.000 2.399 32 S HA -0.183 4.287 4.470 0.001 0.000 0.231 32 S C 1.734 176.361 174.600 0.044 0.000 1.022 32 S CA 1.206 59.435 58.200 0.048 0.000 0.983 32 S CB -0.243 62.980 63.200 0.038 0.000 0.803 32 S HN 0.671 nan 8.310 nan 0.000 0.480 33 E N 0.385 120.615 120.200 0.049 0.000 2.479 33 E HA 0.090 4.440 4.350 0.001 0.000 0.193 33 E C 2.076 178.706 176.600 0.050 0.000 1.049 33 E CA 0.115 56.541 56.400 0.044 0.000 0.870 33 E CB -0.081 29.643 29.700 0.039 0.000 0.944 33 E HN 0.527 nan 8.360 nan 0.000 0.492 34 G N 2.227 111.063 108.800 0.061 0.000 2.556 34 G HA2 -0.369 3.592 3.960 0.001 0.000 0.220 34 G HA3 -0.369 3.592 3.960 0.001 0.000 0.220 34 G C 1.369 176.298 174.900 0.048 0.000 1.156 34 G CA 1.301 46.440 45.100 0.064 0.000 0.766 34 G HN 0.285 nan 8.290 nan 0.000 0.583 35 N N -0.037 118.686 118.700 0.038 0.000 2.188 35 N HA -0.030 4.711 4.740 0.001 0.000 0.184 35 N C 2.204 177.733 175.510 0.032 0.000 1.018 35 N CA 0.964 54.033 53.050 0.031 0.000 0.858 35 N CB -0.087 38.414 38.487 0.025 0.000 0.989 35 N HN 0.306 nan 8.380 nan 0.000 0.426 36 K N 0.724 121.144 120.400 0.033 0.000 2.057 36 K HA -0.146 4.174 4.320 0.001 0.000 0.207 36 K C 2.096 178.721 176.600 0.040 0.000 1.049 36 K CA 0.864 57.172 56.287 0.034 0.000 0.931 36 K CB -0.082 32.437 32.500 0.032 0.000 0.714 36 K HN 0.142 nan 8.250 nan 0.000 0.440 37 R N 0.846 121.375 120.500 0.047 0.000 2.073 37 R HA -0.141 4.200 4.340 0.001 0.000 0.234 37 R C 2.030 178.361 176.300 0.052 0.000 1.134 37 R CA 1.144 57.278 56.100 0.056 0.000 0.952 37 R CB -0.158 30.181 30.300 0.066 0.000 0.850 37 R HN 0.011 nan 8.270 nan 0.000 0.433 38 L N 1.335 122.585 121.223 0.045 0.000 2.131 38 L HA -0.154 4.187 4.340 0.001 0.000 0.210 38 L C 1.725 178.616 176.870 0.034 0.000 1.092 38 L CA 1.725 56.588 54.840 0.038 0.000 0.759 38 L CB -0.664 41.413 42.059 0.031 0.000 0.903 38 L HN 0.232 nan 8.230 nan 0.000 0.435 39 D N -1.002 119.418 120.400 0.033 0.000 2.144 39 D HA -0.111 4.530 4.640 0.001 0.000 0.200 39 D C 2.354 178.675 176.300 0.036 0.000 0.978 39 D CA 1.029 55.048 54.000 0.031 0.000 0.833 39 D CB 0.128 40.945 40.800 0.028 0.000 0.961 39 D HN 0.140 nan 8.370 nan 0.000 0.470 40 V N 1.016 120.956 119.914 0.043 0.000 2.255 40 V HA -0.225 3.895 4.120 0.001 0.000 0.247 40 V C 2.723 178.849 176.094 0.053 0.000 1.051 40 V CA 1.187 63.519 62.300 0.052 0.000 1.018 40 V CB -0.552 31.309 31.823 0.064 0.000 0.641 40 V HN 0.045 nan 8.190 nan 0.000 0.445 41 V N 0.386 120.330 119.914 0.049 0.000 2.343 41 V HA -0.287 3.834 4.120 0.001 0.000 0.247 41 V C 2.251 178.365 176.094 0.033 0.000 1.051 41 V CA 2.419 64.743 62.300 0.040 0.000 1.036 41 V CB -0.980 30.867 31.823 0.040 0.000 0.654 41 V HN 0.680 nan 8.190 nan 0.000 0.451 42 N N -0.149 118.570 118.700 0.031 0.000 2.223 42 N HA -0.203 4.537 4.740 0.001 0.000 0.185 42 N C 1.939 177.464 175.510 0.025 0.000 1.016 42 N CA 0.873 53.938 53.050 0.025 0.000 0.863 42 N CB 0.032 38.532 38.487 0.023 0.000 0.983 42 N HN 0.345 nan 8.380 nan 0.000 0.429 43 K N 0.944 121.362 120.400 0.030 0.000 2.057 43 K HA -0.074 4.246 4.320 0.001 0.000 0.207 43 K C 2.051 178.671 176.600 0.034 0.000 1.049 43 K CA 0.695 57.000 56.287 0.031 0.000 0.931 43 K CB -0.180 32.341 32.500 0.035 0.000 0.714 43 K HN 0.345 nan 8.250 nan 0.000 0.440 44 I N 0.367 120.962 120.570 0.041 0.000 2.193 44 I HA -0.228 3.943 4.170 0.001 0.000 0.240 44 I C 2.230 178.362 176.117 0.025 0.000 1.084 44 I CA 1.135 62.462 61.300 0.045 0.000 1.365 44 I CB -0.506 37.527 38.000 0.055 0.000 1.064 44 I HN 0.096 nan 8.210 nan 0.000 0.410 45 T N 0.914 115.478 114.554 0.015 0.000 2.737 45 T HA -0.178 4.173 4.350 0.001 0.000 0.269 45 T C 1.606 176.313 174.700 0.011 0.000 1.040 45 T CA 1.630 63.735 62.100 0.008 0.000 1.142 45 T CB -0.306 68.569 68.868 0.012 0.000 0.861 45 T HN 0.250 nan 8.240 nan 0.000 0.456 46 N N 1.285 119.994 118.700 0.016 0.000 2.459 46 N HA 0.037 4.777 4.740 0.001 0.000 0.181 46 N C 1.030 176.549 175.510 0.014 0.000 1.046 46 N CA 0.583 53.642 53.050 0.014 0.000 0.904 46 N CB 0.006 38.502 38.487 0.015 0.000 0.964 46 N HN 0.399 nan 8.380 nan 0.000 0.444 47 N N -0.575 118.135 118.700 0.017 0.000 2.238 47 N HA 0.207 4.947 4.740 0.001 0.000 0.235 47 N C 0.726 176.247 175.510 0.019 0.000 1.209 47 N CA 0.007 53.067 53.050 0.017 0.000 0.879 47 N CB 0.909 39.407 38.487 0.019 0.000 1.136 47 N HN 0.056 nan 8.380 nan 0.000 0.517 48 A N 0.737 123.567 122.820 0.017 0.000 1.940 48 A HA -0.121 4.200 4.320 0.001 0.000 0.219 48 A C 2.334 179.929 177.584 0.018 0.000 1.176 48 A CA 1.664 53.711 52.037 0.017 0.000 0.631 48 A CB -0.307 18.696 19.000 0.006 0.000 0.814 48 A HN 0.187 nan 8.150 nan 0.000 0.446 49 S N -0.283 115.426 115.700 0.016 0.000 2.368 49 S HA 0.039 4.510 4.470 0.001 0.000 0.224 49 S C 2.306 176.917 174.600 0.018 0.000 1.029 49 S CA 1.045 59.255 58.200 0.018 0.000 0.988 49 S CB -0.424 62.785 63.200 0.016 0.000 0.838 49 S HN 0.795 nan 8.310 nan 0.000 0.462 50 A N 1.663 124.492 122.820 0.015 0.000 1.873 50 A HA -0.019 4.301 4.320 0.001 0.000 0.215 50 A C 2.064 179.652 177.584 0.008 0.000 1.186 50 A CA 1.156 53.200 52.037 0.011 0.000 0.616 50 A CB -0.764 18.242 19.000 0.009 0.000 0.823 50 A HN 0.459 nan 8.150 nan 0.000 0.442 51 I N 0.098 120.674 120.570 0.011 0.000 2.208 51 I HA -0.255 3.915 4.170 0.001 0.000 0.245 51 I C 2.543 178.664 176.117 0.008 0.000 1.097 51 I CA 1.774 63.079 61.300 0.009 0.000 1.363 51 I CB -0.257 37.761 38.000 0.029 0.000 1.051 51 I HN 0.376 nan 8.210 nan 0.000 0.413 52 V N -2.105 117.820 119.914 0.018 0.000 2.535 52 V HA -0.119 4.001 4.120 0.001 0.000 0.246 52 V C 2.241 178.340 176.094 0.008 0.000 1.045 52 V CA 1.904 64.213 62.300 0.016 0.000 1.058 52 V CB -0.736 31.106 31.823 0.031 0.000 0.689 52 V HN 0.326 nan 8.190 nan 0.000 0.461 53 T N 1.677 116.243 114.554 0.019 0.000 2.708 53 T HA -0.134 4.217 4.350 0.001 0.000 0.266 53 T C 1.867 176.572 174.700 0.008 0.000 1.037 53 T CA 2.149 64.265 62.100 0.027 0.000 1.146 53 T CB -0.536 68.352 68.868 0.033 0.000 0.865 53 T HN 0.542 nan 8.240 nan 0.000 0.435 54 N N 1.520 120.217 118.700 -0.004 0.000 2.142 54 N HA 0.030 4.771 4.740 0.001 0.000 0.186 54 N C 2.061 177.543 175.510 -0.047 0.000 1.023 54 N CA 1.286 54.325 53.050 -0.017 0.000 0.852 54 N CB -0.592 37.885 38.487 -0.017 0.000 0.998 54 N HN 0.433 nan 8.380 nan 0.000 0.424 55 A N 0.537 123.322 122.820 -0.059 0.000 2.015 55 A HA 0.153 4.474 4.320 0.001 0.000 0.219 55 A C 2.262 179.749 177.584 -0.161 0.000 1.163 55 A CA 1.563 53.543 52.037 -0.095 0.000 0.646 55 A CB -0.504 18.449 19.000 -0.078 0.000 0.806 55 A HN 0.305 nan 8.150 nan 0.000 0.448 56 A N -0.153 122.572 122.820 -0.159 0.000 1.929 56 A HA -0.057 4.263 4.320 0.001 0.000 0.216 56 A C 2.177 179.508 177.584 -0.422 0.000 1.176 56 A CA 1.479 53.319 52.037 -0.328 0.000 0.628 56 A CB -0.413 18.544 19.000 -0.072 0.000 0.816 56 A HN 0.517 nan 8.150 nan 0.000 0.444 57 R N -0.192 120.245 120.500 -0.105 0.000 2.096 57 R HA -0.086 4.255 4.340 0.001 0.000 0.235 57 R C 2.172 178.436 176.300 -0.060 0.000 1.127 57 R CA 1.493 57.599 56.100 0.010 0.000 0.968 57 R CB -0.374 29.949 30.300 0.038 0.000 0.861 57 R HN 0.425 nan 8.270 nan 0.000 0.440 58 A N 0.709 123.460 122.820 -0.116 0.000 1.930 58 A HA -0.126 4.194 4.320 0.001 0.000 0.217 58 A C 1.990 179.489 177.584 -0.142 0.000 1.175 58 A CA 1.143 53.119 52.037 -0.101 0.000 0.627 58 A CB -0.534 18.408 19.000 -0.097 0.000 0.815 58 A HN 0.386 nan 8.150 nan 0.000 0.443 59 L N -1.314 119.741 121.223 -0.281 0.000 2.027 59 L HA -0.038 4.303 4.340 0.001 0.000 0.206 59 L C 1.954 178.669 176.870 -0.258 0.000 1.074 59 L CA 1.983 56.623 54.840 -0.333 0.000 0.745 59 L CB -0.708 41.026 42.059 -0.541 0.000 0.898 59 L HN 0.325 nan 8.230 nan 0.000 0.433 60 F N -0.132 119.815 119.950 -0.005 0.000 2.604 60 F HA 0.097 4.624 4.527 0.000 0.000 0.298 60 F C 2.394 178.194 175.800 -0.001 0.000 1.131 60 F CA 0.509 58.508 58.000 -0.001 0.000 1.457 60 F CB -1.538 37.465 39.000 0.005 0.000 1.095 60 F HN 0.199 nan 8.300 nan 0.000 0.574 61 A N -0.315 122.565 122.820 0.100 0.000 1.970 61 A HA -0.069 4.251 4.320 0.001 0.000 0.216 61 A C 2.143 179.749 177.584 0.036 0.000 1.170 61 A CA 1.109 53.182 52.037 0.061 0.000 0.645 61 A CB -0.386 18.630 19.000 0.027 0.000 0.816 61 A HN 0.362 nan 8.150 nan 0.000 0.447 62 E N -0.638 119.570 120.200 0.014 0.000 2.102 62 E HA -0.008 4.342 4.350 0.001 0.000 0.190 62 E C 0.401 177.012 176.600 0.019 0.000 0.971 62 E CA 0.501 56.903 56.400 0.003 0.000 0.821 62 E CB 0.113 29.799 29.700 -0.023 0.000 0.777 62 E HN 0.603 nan 8.360 nan 0.000 0.460 63 Q N 0.460 120.284 119.800 0.040 0.000 2.849 63 Q HA 0.142 4.482 4.340 0.001 0.000 0.289 63 Q C -2.185 173.878 176.000 0.106 0.000 1.012 63 Q CA -1.510 54.328 55.803 0.057 0.000 0.899 63 Q CB 1.339 30.104 28.738 0.045 0.000 1.235 63 Q HN 0.079 nan 8.270 nan 0.000 0.457 64 P HA -0.215 nan 4.420 nan 0.000 0.222 64 P C 0.657 177.988 177.300 0.052 0.000 1.147 64 P CA 1.189 64.337 63.100 0.080 0.000 0.790 64 P CB 0.350 32.079 31.700 0.048 0.000 0.780 65 Q N -0.513 119.312 119.800 0.042 0.000 2.077 65 Q HA -0.182 4.158 4.340 0.001 0.000 0.206 65 Q C 1.814 177.832 176.000 0.030 0.000 0.989 65 Q CA 1.234 57.050 55.803 0.021 0.000 0.853 65 Q CB -1.275 27.475 28.738 0.020 0.000 0.907 65 Q HN 0.153 nan 8.270 nan 0.000 0.418 66 L N 0.611 121.878 121.223 0.072 0.000 2.129 66 L HA -0.170 4.171 4.340 0.001 0.000 0.212 66 L C 2.131 179.018 176.870 0.028 0.000 1.087 66 L CA 1.678 56.570 54.840 0.086 0.000 0.757 66 L CB -0.789 41.395 42.059 0.209 0.000 0.896 66 L HN 0.476 nan 8.230 nan 0.000 0.434 67 I N -5.730 114.832 120.570 -0.013 0.000 3.956 67 I HA 0.186 4.357 4.170 0.001 0.000 0.333 67 I C 1.013 177.126 176.117 -0.006 0.000 1.302 67 I CA -0.194 61.071 61.300 -0.058 0.000 1.122 67 I CB -0.084 37.797 38.000 -0.199 0.000 1.013 67 I HN -0.115 nan 8.210 nan 0.000 0.405 68 S N 2.522 118.190 115.700 -0.052 0.000 2.584 68 S HA 0.233 4.703 4.470 0.001 0.000 0.270 68 S C -2.195 172.192 174.600 -0.355 0.000 1.346 68 S CA -0.504 57.612 58.200 -0.140 0.000 1.018 68 S CB 0.083 63.222 63.200 -0.103 0.000 0.899 68 S HN 0.090 nan 8.310 nan 0.000 0.542 69 P HA 0.121 nan 4.420 nan 0.000 0.260 69 P C 0.842 177.807 177.300 -0.557 0.000 1.185 69 P CA 1.251 63.686 63.100 -1.109 0.000 0.763 69 P CB -0.021 31.276 31.700 -0.672 0.000 0.776 70 G N 2.360 110.904 108.800 -0.427 0.000 2.254 70 G HA2 -0.165 3.795 3.960 0.001 0.000 0.225 70 G HA3 -0.165 3.795 3.960 0.001 0.000 0.225 70 G C 0.682 175.591 174.900 0.016 0.000 1.003 70 G CA -0.232 44.825 45.100 -0.071 0.000 0.622 70 G HN 0.858 nan 8.290 nan 0.000 0.507 71 G N -0.132 108.669 108.800 0.002 0.000 2.664 71 G HA2 0.357 4.317 3.960 0.001 0.000 0.242 71 G HA3 0.357 4.317 3.960 0.001 0.000 0.242 71 G C 0.681 175.635 174.900 0.089 0.000 1.225 71 G CA 0.634 45.758 45.100 0.041 0.000 0.849 71 G HN 0.411 nan 8.290 nan 0.000 0.581 72 N N -0.356 118.380 118.700 0.060 0.000 2.457 72 N HA 0.053 4.794 4.740 0.001 0.000 0.180 72 N C 1.839 177.378 175.510 0.048 0.000 1.050 72 N CA 1.040 54.121 53.050 0.053 0.000 0.906 72 N CB 0.089 38.593 38.487 0.028 0.000 0.968 72 N HN 0.447 nan 8.380 nan 0.000 0.445 73 A N -1.022 121.825 122.820 0.044 0.000 2.423 73 A HA 0.137 4.457 4.320 0.001 0.000 0.246 73 A C -0.166 177.390 177.584 -0.046 0.000 1.278 73 A CA -0.469 51.559 52.037 -0.014 0.000 0.903 73 A CB -0.502 18.462 19.000 -0.059 0.000 0.997 73 A HN 0.403 nan 8.150 nan 0.000 0.510 74 Y N 2.061 122.307 120.300 -0.089 0.000 2.304 74 Y HA 0.423 4.973 4.550 0.001 0.000 0.327 74 Y C 0.662 176.525 175.900 -0.062 0.000 1.209 74 Y CA 0.560 58.608 58.100 -0.088 0.000 1.299 74 Y CB 0.500 38.923 38.460 -0.063 0.000 1.249 74 Y HN 0.791 nan 8.280 nan 0.000 0.519 75 T N 0.907 114.875 114.554 -0.976 0.000 0.541 75 T HA -0.172 4.179 4.350 0.001 0.000 0.774 75 T C 0.426 174.931 174.700 -0.324 0.000 0.992 75 T CA 0.034 61.719 62.100 -0.691 0.000 4.077 75 T CB -1.701 66.882 68.868 -0.474 0.000 2.303 75 T HN 0.787 nan 8.240 nan 0.000 0.398 76 S N 1.025 116.587 115.700 -0.229 0.000 2.382 76 S HA -0.132 4.338 4.470 0.001 0.000 0.228 76 S C 2.002 176.543 174.600 -0.099 0.000 1.027 76 S CA 1.321 59.440 58.200 -0.136 0.000 0.991 76 S CB -0.394 62.747 63.200 -0.098 0.000 0.823 76 S HN 0.778 nan 8.310 nan 0.000 0.469 77 R N 1.192 121.634 120.500 -0.097 0.000 2.081 77 R HA -0.018 4.322 4.340 0.001 0.000 0.235 77 R C 2.356 178.629 176.300 -0.044 0.000 1.131 77 R CA 1.127 57.192 56.100 -0.058 0.000 0.960 77 R CB -0.094 30.174 30.300 -0.053 0.000 0.856 77 R HN 0.305 nan 8.270 nan 0.000 0.436 78 R N -0.304 120.156 120.500 -0.068 0.000 2.090 78 R HA -0.089 4.252 4.340 0.001 0.000 0.228 78 R C 2.255 178.541 176.300 -0.023 0.000 1.110 78 R CA 1.310 57.389 56.100 -0.036 0.000 0.973 78 R CB -0.260 30.015 30.300 -0.042 0.000 0.869 78 R HN 0.201 nan 8.270 nan 0.000 0.440 79 M N 0.779 120.344 119.600 -0.060 0.000 2.099 79 M HA -0.060 4.420 4.480 0.001 0.000 0.262 79 M C 2.130 178.438 176.300 0.012 0.000 1.067 79 M CA 1.843 57.117 55.300 -0.043 0.000 1.124 79 M CB -0.280 32.257 32.600 -0.107 0.000 1.353 79 M HN 0.096 nan 8.290 nan 0.000 0.410 80 A N -0.201 122.618 122.820 -0.003 0.000 1.940 80 A HA 0.009 4.329 4.320 0.001 0.000 0.219 80 A C 2.342 179.948 177.584 0.036 0.000 1.176 80 A CA 2.038 54.084 52.037 0.016 0.000 0.631 80 A CB -1.402 17.599 19.000 0.001 0.000 0.814 80 A HN 0.667 nan 8.150 nan 0.000 0.446 81 A N -1.381 121.461 122.820 0.035 0.000 1.968 81 A HA -0.127 4.194 4.320 0.001 0.000 0.217 81 A C 2.351 179.982 177.584 0.079 0.000 1.169 81 A CA 1.491 53.562 52.037 0.056 0.000 0.638 81 A CB -1.264 17.770 19.000 0.055 0.000 0.812 81 A HN 0.776 nan 8.150 nan 0.000 0.446 82 C N -0.464 118.884 119.300 0.080 0.000 2.453 82 C HA 0.013 4.473 4.460 0.001 0.000 0.277 82 C C 2.589 177.644 174.990 0.107 0.000 1.262 82 C CA 1.106 60.185 59.018 0.100 0.000 1.718 82 C CB -1.530 26.294 27.740 0.141 0.000 2.031 82 C HN 0.582 nan 8.230 nan 0.000 0.480 83 L N 0.745 122.035 121.223 0.111 0.000 2.042 83 L HA -0.147 4.193 4.340 0.001 0.000 0.210 83 L C 3.020 179.935 176.870 0.075 0.000 1.076 83 L CA 1.970 56.867 54.840 0.095 0.000 0.749 83 L CB -0.859 41.253 42.059 0.089 0.000 0.893 83 L HN 0.421 nan 8.230 nan 0.000 0.432 84 R N 0.374 120.917 120.500 0.072 0.000 2.083 84 R HA -0.195 4.145 4.340 0.001 0.000 0.237 84 R C 1.742 178.092 176.300 0.084 0.000 1.137 84 R CA 2.129 58.270 56.100 0.069 0.000 0.951 84 R CB -0.227 30.111 30.300 0.064 0.000 0.851 84 R HN 0.345 nan 8.270 nan 0.000 0.434 85 D N 0.225 120.687 120.400 0.103 0.000 2.219 85 D HA -0.144 4.496 4.640 0.001 0.000 0.205 85 D C 1.956 178.324 176.300 0.114 0.000 0.970 85 D CA 1.145 55.222 54.000 0.129 0.000 0.851 85 D CB -0.133 40.783 40.800 0.194 0.000 0.943 85 D HN 0.344 nan 8.370 nan 0.000 0.488 86 M N 0.249 119.904 119.600 0.092 0.000 2.086 86 M HA -0.132 4.348 4.480 0.001 0.000 0.261 86 M C 2.199 178.544 176.300 0.075 0.000 1.067 86 M CA 1.212 56.559 55.300 0.078 0.000 1.116 86 M CB -0.154 32.479 32.600 0.054 0.000 1.348 86 M HN -0.021 nan 8.290 nan 0.000 0.407 87 E N 0.890 121.127 120.200 0.062 0.000 2.150 87 E HA -0.170 4.180 4.350 0.001 0.000 0.193 87 E C 1.855 178.476 176.600 0.035 0.000 0.985 87 E CA 0.970 57.395 56.400 0.041 0.000 0.814 87 E CB 0.008 29.729 29.700 0.035 0.000 0.752 87 E HN 0.512 nan 8.360 nan 0.000 0.466 88 I N 0.343 120.959 120.570 0.077 0.000 2.252 88 I HA -0.240 3.930 4.170 0.001 0.000 0.245 88 I C 2.327 178.544 176.117 0.166 0.000 1.102 88 I CA 0.611 61.991 61.300 0.132 0.000 1.385 88 I CB -0.021 38.078 38.000 0.166 0.000 1.064 88 I HN 0.031 nan 8.210 nan 0.000 0.414 89 V N 0.795 120.782 119.914 0.121 0.000 2.490 89 V HA -0.270 3.850 4.120 0.001 0.000 0.250 89 V C 2.301 178.413 176.094 0.030 0.000 1.061 89 V CA 1.441 63.802 62.300 0.102 0.000 1.064 89 V CB -0.385 31.504 31.823 0.110 0.000 0.670 89 V HN 0.407 nan 8.190 nan 0.000 0.461 90 L N -0.464 120.771 121.223 0.019 0.000 2.056 90 L HA -0.139 4.201 4.340 0.001 0.000 0.207 90 L C 2.900 179.653 176.870 -0.194 0.000 1.078 90 L CA 1.618 56.438 54.840 -0.033 0.000 0.749 90 L CB -0.328 41.745 42.059 0.025 0.000 0.901 90 L HN 0.297 nan 8.230 nan 0.000 0.433 91 R N -1.055 119.278 120.500 -0.279 0.000 2.080 91 R HA -0.225 4.115 4.340 0.001 0.000 0.236 91 R C 2.164 177.825 176.300 -1.065 0.000 1.137 91 R CA 1.803 57.495 56.100 -0.679 0.000 0.943 91 R CB -0.638 29.212 30.300 -0.750 0.000 0.846 91 R HN 0.316 nan 8.270 nan 0.000 0.431 92 Y N 0.329 120.301 120.300 -0.546 0.000 2.352 92 Y HA -0.153 4.398 4.550 0.001 0.000 0.292 92 Y C 2.355 178.069 175.900 -0.309 0.000 1.136 92 Y CA 0.824 58.704 58.100 -0.366 0.000 1.227 92 Y CB -0.124 38.252 38.460 -0.140 0.000 0.991 92 Y HN -0.153 nan 8.280 nan 0.000 0.545 93 V N -1.548 118.221 119.914 -0.241 0.000 2.379 93 V HA -0.248 3.872 4.120 0.001 0.000 0.245 93 V C 2.245 178.165 176.094 -0.290 0.000 1.044 93 V CA 1.838 63.937 62.300 -0.336 0.000 1.036 93 V CB -0.745 30.707 31.823 -0.619 0.000 0.664 93 V HN 0.306 nan 8.190 nan 0.000 0.453 94 S N -0.977 114.552 115.700 -0.285 0.000 2.359 94 S HA -0.253 4.218 4.470 0.001 0.000 0.223 94 S C 1.815 176.378 174.600 -0.062 0.000 1.039 94 S CA 2.111 60.205 58.200 -0.178 0.000 1.042 94 S CB -0.525 62.545 63.200 -0.217 0.000 0.915 94 S HN 0.666 nan 8.310 nan 0.000 0.439 95 Y N 1.208 121.399 120.300 -0.182 0.000 2.128 95 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 95 Y C 2.867 178.653 175.900 -0.189 0.000 1.154 95 Y CA 0.443 58.440 58.100 -0.173 0.000 1.149 95 Y CB -0.490 37.846 38.460 -0.206 0.000 0.976 95 Y HN 0.323 nan 8.280 nan 0.000 0.505 96 A N -0.148 122.591 122.820 -0.136 0.000 1.972 96 A HA -0.263 4.058 4.320 0.001 0.000 0.219 96 A C 2.101 179.391 177.584 -0.490 0.000 1.169 96 A CA 1.909 53.677 52.037 -0.447 0.000 0.635 96 A CB -0.648 17.821 19.000 -0.886 0.000 0.810 96 A HN 0.483 nan 8.150 nan 0.000 0.446 97 M N -0.728 118.711 119.600 -0.267 0.000 2.200 97 M HA 0.069 4.549 4.480 0.001 0.000 0.265 97 M C 1.666 177.993 176.300 0.046 0.000 1.066 97 M CA 1.211 56.518 55.300 0.013 0.000 1.127 97 M CB -0.260 32.377 32.600 0.061 0.000 1.379 97 M HN 0.303 nan 8.290 nan 0.000 0.420 98 I N -0.049 120.537 120.570 0.027 0.000 2.286 98 I HA -0.130 4.040 4.170 0.001 0.000 0.245 98 I C 2.204 178.354 176.117 0.056 0.000 1.104 98 I CA 1.494 62.824 61.300 0.049 0.000 1.397 98 I CB -1.352 36.677 38.000 0.048 0.000 1.072 98 I HN 0.316 nan 8.210 nan 0.000 0.417 99 A N -0.212 122.624 122.820 0.027 0.000 2.014 99 A HA 0.130 4.450 4.320 0.001 0.000 0.218 99 A C 1.903 179.521 177.584 0.057 0.000 1.163 99 A CA 1.246 53.310 52.037 0.044 0.000 0.652 99 A CB -0.697 18.306 19.000 0.006 0.000 0.808 99 A HN 0.574 nan 8.150 nan 0.000 0.449 100 G N -1.214 107.616 108.800 0.050 0.000 2.137 100 G HA2 -0.182 3.778 3.960 0.001 0.000 0.237 100 G HA3 -0.182 3.778 3.960 0.001 0.000 0.237 100 G C -0.247 174.710 174.900 0.096 0.000 1.002 100 G CA 0.571 45.727 45.100 0.093 0.000 0.702 100 G HN 0.776 nan 8.290 nan 0.000 0.515 101 D N -1.991 118.429 120.400 0.033 0.000 2.837 101 D HA 0.700 5.340 4.640 0.001 0.000 0.220 101 D C 0.929 177.198 176.300 -0.051 0.000 1.236 101 D CA 0.441 54.465 54.000 0.040 0.000 0.838 101 D CB 0.901 41.712 40.800 0.019 0.000 1.647 101 D HN 0.482 nan 8.370 nan 0.000 0.486 102 A N 2.107 124.958 122.820 0.052 0.000 2.121 102 A HA -0.039 4.281 4.320 0.001 0.000 0.218 102 A C 2.087 179.667 177.584 -0.007 0.000 1.154 102 A CA 1.623 53.671 52.037 0.019 0.000 0.679 102 A CB -0.613 18.472 19.000 0.142 0.000 0.795 102 A HN 0.513 nan 8.150 nan 0.000 0.458 103 S N -0.150 115.553 115.700 0.005 0.000 2.414 103 S HA -0.261 4.210 4.470 0.001 0.000 0.238 103 S C 1.948 176.555 174.600 0.012 0.000 1.055 103 S CA 2.415 60.619 58.200 0.007 0.000 1.174 103 S CB -0.976 62.229 63.200 0.008 0.000 1.087 103 S HN 0.835 nan 8.310 nan 0.000 0.428 104 V N 1.321 121.252 119.914 0.028 0.000 2.453 104 V HA -0.122 3.998 4.120 0.001 0.000 0.252 104 V C 2.375 178.545 176.094 0.127 0.000 1.068 104 V CA 2.280 64.639 62.300 0.098 0.000 1.070 104 V CB -0.614 31.292 31.823 0.138 0.000 0.664 104 V HN 0.629 nan 8.190 nan 0.000 0.461 105 L N 0.405 121.668 121.223 0.065 0.000 2.027 105 L HA -0.092 4.248 4.340 0.001 0.000 0.206 105 L C 2.171 179.002 176.870 -0.065 0.000 1.074 105 L CA 2.481 57.329 54.840 0.013 0.000 0.745 105 L CB -1.004 41.042 42.059 -0.022 0.000 0.898 105 L HN 0.383 nan 8.230 nan 0.000 0.433 106 D N -0.235 120.145 120.400 -0.033 0.000 2.084 106 D HA -0.151 4.489 4.640 0.001 0.000 0.199 106 D C 1.774 178.039 176.300 -0.059 0.000 0.981 106 D CA 1.662 55.639 54.000 -0.038 0.000 0.841 106 D CB -0.410 40.384 40.800 -0.010 0.000 0.997 106 D HN 0.448 nan 8.370 nan 0.000 0.454 107 D N 0.846 121.221 120.400 -0.042 0.000 2.123 107 D HA -0.091 4.549 4.640 0.001 0.000 0.200 107 D C 1.757 178.013 176.300 -0.073 0.000 0.976 107 D CA 0.580 54.553 54.000 -0.045 0.000 0.831 107 D CB -0.273 40.515 40.800 -0.020 0.000 0.974 107 D HN 0.194 nan 8.370 nan 0.000 0.469 108 R N -0.499 119.950 120.500 -0.085 0.000 2.313 108 R HA 0.144 4.484 4.340 0.001 0.000 0.199 108 R C 1.261 177.336 176.300 -0.376 0.000 0.958 108 R CA 0.013 56.036 56.100 -0.127 0.000 1.047 108 R CB 0.293 30.631 30.300 0.063 0.000 0.955 108 R HN 0.258 nan 8.270 nan 0.000 0.481 109 C N -1.553 117.509 119.300 -0.397 0.000 3.432 109 C HA 0.170 4.630 4.460 0.001 0.000 0.501 109 C C 1.282 176.116 174.990 -0.260 0.000 1.239 109 C CA -0.175 58.557 59.018 -0.476 0.000 2.438 109 C CB -0.227 27.000 27.740 -0.855 0.000 3.187 109 C HN 0.243 nan 8.230 nan 0.000 0.458 110 L N 2.456 123.569 121.223 -0.184 0.000 2.492 110 L HA 0.256 4.596 4.340 0.001 0.000 0.223 110 L C 0.832 177.643 176.870 -0.100 0.000 1.132 110 L CA 0.984 55.754 54.840 -0.117 0.000 0.850 110 L CB -1.318 40.699 42.059 -0.071 0.000 0.966 110 L HN 0.424 nan 8.230 nan 0.000 0.454 111 N N 1.184 119.824 118.700 -0.102 0.000 2.380 111 N HA 0.237 4.978 4.740 0.001 0.000 0.292 111 N C 1.183 176.640 175.510 -0.090 0.000 1.302 111 N CA 1.105 54.107 53.050 -0.080 0.000 1.007 111 N CB -0.287 38.155 38.487 -0.075 0.000 1.408 111 N HN 0.366 nan 8.380 nan 0.000 0.487 112 G N 2.101 110.851 108.800 -0.085 0.000 2.179 112 G HA2 -0.270 3.691 3.960 0.001 0.000 0.220 112 G HA3 -0.270 3.691 3.960 0.001 0.000 0.220 112 G C 0.684 175.495 174.900 -0.148 0.000 0.990 112 G CA 0.166 45.208 45.100 -0.096 0.000 0.646 112 G HN 0.478 nan 8.290 nan 0.000 0.517 113 L N 0.985 122.101 121.223 -0.178 0.000 2.056 113 L HA 0.257 4.597 4.340 0.001 0.000 0.207 113 L C 2.771 179.492 176.870 -0.249 0.000 1.078 113 L CA 2.792 57.444 54.840 -0.315 0.000 0.749 113 L CB -0.710 41.199 42.059 -0.250 0.000 0.901 113 L HN 0.428 nan 8.230 nan 0.000 0.433 114 R N -0.410 120.045 120.500 -0.076 0.000 2.094 114 R HA -0.237 4.103 4.340 0.001 0.000 0.239 114 R C 2.093 178.398 176.300 0.008 0.000 1.137 114 R CA 2.132 58.241 56.100 0.014 0.000 0.943 114 R CB -0.097 30.213 30.300 0.017 0.000 0.850 114 R HN 0.431 nan 8.270 nan 0.000 0.433 115 E N -1.006 119.176 120.200 -0.031 0.000 2.077 115 E HA -0.135 4.215 4.350 0.001 0.000 0.193 115 E C 1.988 178.571 176.600 -0.030 0.000 0.989 115 E CA 1.958 58.344 56.400 -0.022 0.000 0.800 115 E CB -0.182 29.498 29.700 -0.033 0.000 0.746 115 E HN 0.307 nan 8.360 nan 0.000 0.452 116 T N 0.154 114.650 114.554 -0.097 0.000 2.674 116 T HA -0.154 4.196 4.350 0.001 0.000 0.265 116 T C 1.402 176.095 174.700 -0.012 0.000 1.039 116 T CA 1.269 63.304 62.100 -0.109 0.000 1.150 116 T CB -0.429 68.295 68.868 -0.239 0.000 0.864 116 T HN 0.143 nan 8.240 nan 0.000 0.427 117 Y N 1.883 122.187 120.300 0.008 0.000 2.224 117 Y HA -0.085 4.466 4.550 0.000 0.000 0.289 117 Y C 2.665 178.573 175.900 0.014 0.000 1.146 117 Y CA 0.338 58.446 58.100 0.014 0.000 1.182 117 Y CB -0.910 37.560 38.460 0.016 0.000 0.983 117 Y HN 0.343 nan 8.280 nan 0.000 0.524 118 Q N -0.649 119.244 119.800 0.155 0.000 2.020 118 Q HA -0.159 4.181 4.340 0.001 0.000 0.202 118 Q C 2.588 178.629 176.000 0.067 0.000 0.982 118 Q CA 1.597 57.455 55.803 0.091 0.000 0.838 118 Q CB -0.376 28.397 28.738 0.059 0.000 0.899 118 Q HN 0.467 nan 8.270 nan 0.000 0.423 119 A N 0.422 123.273 122.820 0.052 0.000 1.972 119 A HA -0.145 4.175 4.320 0.001 0.000 0.219 119 A C 1.966 179.579 177.584 0.048 0.000 1.169 119 A CA 1.093 53.154 52.037 0.038 0.000 0.635 119 A CB -0.509 18.505 19.000 0.023 0.000 0.810 119 A HN 0.312 nan 8.150 nan 0.000 0.446 120 L N -1.719 119.547 121.223 0.072 0.000 2.313 120 L HA 0.122 4.463 4.340 0.001 0.000 0.214 120 L C 1.819 178.734 176.870 0.075 0.000 1.119 120 L CA 0.762 55.651 54.840 0.081 0.000 0.809 120 L CB -0.134 42.002 42.059 0.127 0.000 0.933 120 L HN 0.599 nan 8.230 nan 0.000 0.449 121 G N -0.318 108.528 108.800 0.076 0.000 2.141 121 G HA2 -0.244 3.716 3.960 0.001 0.000 0.242 121 G HA3 -0.244 3.716 3.960 0.001 0.000 0.242 121 G C 0.292 175.223 174.900 0.051 0.000 0.982 121 G CA 0.223 45.357 45.100 0.057 0.000 0.662 121 G HN 0.250 nan 8.290 nan 0.000 0.527 122 T N 3.469 118.066 114.554 0.071 0.000 2.814 122 T HA 0.474 4.824 4.350 0.001 0.000 0.297 122 T C -1.808 172.863 174.700 -0.047 0.000 0.956 122 T CA -0.406 61.685 62.100 -0.014 0.000 1.123 122 T CB 1.729 70.551 68.868 -0.076 0.000 0.902 122 T HN 0.218 nan 8.240 nan 0.000 0.528 123 P HA 0.124 nan 4.420 nan 0.000 0.268 123 P C 1.205 178.452 177.300 -0.087 0.000 1.282 123 P CA -0.108 62.963 63.100 -0.049 0.000 0.880 123 P CB 0.438 32.121 31.700 -0.028 0.000 0.971 124 G N 4.369 113.152 108.800 -0.029 0.000 2.513 124 G HA2 -0.351 3.609 3.960 0.001 0.000 0.219 124 G HA3 -0.351 3.609 3.960 0.001 0.000 0.219 124 G C 1.545 176.441 174.900 -0.006 0.000 1.160 124 G CA 0.868 45.974 45.100 0.010 0.000 0.767 124 G HN 0.515 nan 8.290 nan 0.000 0.571 125 A N 0.495 123.312 122.820 -0.004 0.000 1.972 125 A HA 0.042 4.363 4.320 0.001 0.000 0.219 125 A C 2.691 180.262 177.584 -0.022 0.000 1.169 125 A CA 2.243 54.277 52.037 -0.005 0.000 0.635 125 A CB -0.405 18.593 19.000 -0.002 0.000 0.810 125 A HN 0.347 nan 8.150 nan 0.000 0.446 126 S N -0.430 115.246 115.700 -0.040 0.000 2.387 126 S HA -0.080 4.390 4.470 0.001 0.000 0.226 126 S C 1.837 176.395 174.600 -0.070 0.000 1.026 126 S CA 1.180 59.349 58.200 -0.051 0.000 0.972 126 S CB -0.403 62.771 63.200 -0.044 0.000 0.814 126 S HN 0.343 nan 8.310 nan 0.000 0.477 127 V N 2.391 122.247 119.914 -0.096 0.000 2.343 127 V HA -0.211 3.909 4.120 0.001 0.000 0.247 127 V C 2.706 178.791 176.094 -0.015 0.000 1.051 127 V CA 1.730 63.979 62.300 -0.086 0.000 1.036 127 V CB -1.256 30.485 31.823 -0.138 0.000 0.654 127 V HN 0.552 nan 8.190 nan 0.000 0.451 128 A N -0.394 122.427 122.820 0.001 0.000 1.972 128 A HA -0.136 4.185 4.320 0.001 0.000 0.219 128 A C 2.364 179.946 177.584 -0.004 0.000 1.169 128 A CA 1.919 53.967 52.037 0.019 0.000 0.635 128 A CB -0.539 18.474 19.000 0.022 0.000 0.810 128 A HN 0.361 nan 8.150 nan 0.000 0.446 129 V N -0.357 119.540 119.914 -0.028 0.000 2.379 129 V HA -0.187 3.933 4.120 0.001 0.000 0.245 129 V C 3.031 179.087 176.094 -0.064 0.000 1.044 129 V CA 1.697 63.968 62.300 -0.047 0.000 1.036 129 V CB -1.132 30.657 31.823 -0.058 0.000 0.664 129 V HN 0.602 nan 8.190 nan 0.000 0.453 130 A N 0.244 123.021 122.820 -0.071 0.000 1.883 130 A HA -0.202 4.118 4.320 0.001 0.000 0.217 130 A C 2.149 179.710 177.584 -0.038 0.000 1.186 130 A CA 2.062 54.051 52.037 -0.081 0.000 0.624 130 A CB -0.588 18.366 19.000 -0.077 0.000 0.822 130 A HN 0.514 nan 8.150 nan 0.000 0.444 131 I N -1.047 119.529 120.570 0.011 0.000 2.286 131 I HA -0.266 3.905 4.170 0.001 0.000 0.248 131 I C 2.688 178.792 176.117 -0.022 0.000 1.115 131 I CA 1.466 62.807 61.300 0.069 0.000 1.392 131 I CB -0.256 37.826 38.000 0.136 0.000 1.065 131 I HN 0.284 nan 8.210 nan 0.000 0.418 132 Q N 0.913 120.684 119.800 -0.048 0.000 2.119 132 Q HA -0.151 4.189 4.340 0.001 0.000 0.201 132 Q C 2.119 178.025 176.000 -0.156 0.000 0.972 132 Q CA 1.528 57.273 55.803 -0.098 0.000 0.847 132 Q CB -0.035 28.666 28.738 -0.063 0.000 0.903 132 Q HN 0.354 nan 8.270 nan 0.000 0.433 133 K N -0.607 119.717 120.400 -0.127 0.000 2.057 133 K HA -0.062 4.259 4.320 0.001 0.000 0.206 133 K C 1.992 178.488 176.600 -0.172 0.000 1.050 133 K CA 1.339 57.546 56.287 -0.134 0.000 0.935 133 K CB -0.088 32.344 32.500 -0.114 0.000 0.715 133 K HN 0.276 nan 8.250 nan 0.000 0.439 134 M N 0.793 120.288 119.600 -0.175 0.000 2.229 134 M HA -0.153 4.327 4.480 0.001 0.000 0.264 134 M C 2.291 178.283 176.300 -0.513 0.000 1.063 134 M CA 1.337 56.525 55.300 -0.187 0.000 1.114 134 M CB -0.197 32.401 32.600 -0.004 0.000 1.387 134 M HN 0.085 nan 8.290 nan 0.000 0.420 135 K N 0.781 120.668 120.400 -0.855 0.000 2.001 135 K HA -0.189 4.132 4.320 0.001 0.000 0.208 135 K C 1.360 177.618 176.600 -0.569 0.000 1.048 135 K CA 1.749 57.243 56.287 -1.323 0.000 0.932 135 K CB -0.031 31.916 32.500 -0.922 0.000 0.715 135 K HN 0.154 nan 8.250 nan 0.000 0.437 136 D N 0.627 120.827 120.400 -0.333 0.000 2.116 136 D HA -0.186 4.454 4.640 0.001 0.000 0.193 136 D C 1.819 178.030 176.300 -0.149 0.000 0.998 136 D CA 1.591 55.479 54.000 -0.188 0.000 0.836 136 D CB -0.307 40.412 40.800 -0.135 0.000 0.951 136 D HN 0.405 nan 8.370 nan 0.000 0.449 137 A N 0.991 123.721 122.820 -0.151 0.000 1.877 137 A HA -0.055 4.265 4.320 0.001 0.000 0.216 137 A C 2.334 179.879 177.584 -0.065 0.000 1.186 137 A CA 2.487 54.470 52.037 -0.090 0.000 0.620 137 A CB -0.796 18.160 19.000 -0.072 0.000 0.822 137 A HN 0.251 nan 8.150 nan 0.000 0.443 138 A N -0.275 122.492 122.820 -0.088 0.000 1.930 138 A HA 0.007 4.328 4.320 0.001 0.000 0.217 138 A C 2.103 179.701 177.584 0.023 0.000 1.175 138 A CA 1.402 53.448 52.037 0.015 0.000 0.627 138 A CB -0.586 18.498 19.000 0.139 0.000 0.815 138 A HN 0.474 nan 8.150 nan 0.000 0.443 139 L N -0.924 120.283 121.223 -0.026 0.000 2.201 139 L HA -0.159 4.182 4.340 0.001 0.000 0.212 139 L C 2.990 179.859 176.870 -0.003 0.000 1.105 139 L CA 0.892 55.734 54.840 0.002 0.000 0.775 139 L CB -0.728 41.318 42.059 -0.021 0.000 0.913 139 L HN 0.465 nan 8.230 nan 0.000 0.440 140 A N 0.622 123.430 122.820 -0.019 0.000 1.873 140 A HA -0.120 4.201 4.320 0.001 0.000 0.215 140 A C 2.242 179.825 177.584 -0.001 0.000 1.186 140 A CA 1.216 53.245 52.037 -0.014 0.000 0.616 140 A CB -0.576 18.410 19.000 -0.024 0.000 0.823 140 A HN 0.328 nan 8.150 nan 0.000 0.442 141 L N -0.533 120.693 121.223 0.004 0.000 2.093 141 L HA -0.112 4.229 4.340 0.001 0.000 0.208 141 L C 2.421 179.304 176.870 0.022 0.000 1.085 141 L CA 0.654 55.502 54.840 0.013 0.000 0.755 141 L CB -0.418 41.651 42.059 0.017 0.000 0.904 141 L HN 0.217 nan 8.230 nan 0.000 0.435 142 V N 0.064 119.997 119.914 0.031 0.000 2.490 142 V HA -0.252 3.868 4.120 0.001 0.000 0.250 142 V C 1.980 178.090 176.094 0.027 0.000 1.061 142 V CA 1.563 63.886 62.300 0.038 0.000 1.064 142 V CB -0.572 31.284 31.823 0.055 0.000 0.670 142 V HN 0.513 nan 8.190 nan 0.000 0.461 143 N N -0.433 118.279 118.700 0.019 0.000 2.467 143 N HA -0.015 4.725 4.740 0.001 0.000 0.184 143 N C 0.208 175.724 175.510 0.011 0.000 1.106 143 N CA 0.210 53.269 53.050 0.013 0.000 0.892 143 N CB -0.004 38.487 38.487 0.008 0.000 0.969 143 N HN 0.470 nan 8.380 nan 0.000 0.454 144 D N 0.888 121.294 120.400 0.011 0.000 2.414 144 D HA 0.076 4.716 4.640 0.001 0.000 0.242 144 D C 0.088 176.394 176.300 0.010 0.000 1.129 144 D CA 0.682 54.687 54.000 0.009 0.000 0.885 144 D CB 0.878 41.683 40.800 0.008 0.000 1.198 144 D HN -0.011 nan 8.370 nan 0.000 0.437 145 T N 0.454 115.013 114.554 0.008 0.000 2.797 145 T HA 0.717 5.068 4.350 0.001 0.000 0.279 145 T C -0.467 174.238 174.700 0.008 0.000 0.991 145 T CA -0.816 61.290 62.100 0.009 0.000 0.979 145 T CB 1.222 70.095 68.868 0.008 0.000 0.943 145 T HN 0.358 nan 8.240 nan 0.000 0.444 146 T N -0.336 114.223 114.554 0.009 0.000 4.080 146 T HA 0.484 4.834 4.350 0.001 0.000 0.327 146 T C 0.626 175.331 174.700 0.009 0.000 0.747 146 T CA -0.535 61.570 62.100 0.008 0.000 0.940 146 T CB -0.278 68.594 68.868 0.007 0.000 1.255 146 T HN 1.419 nan 8.240 nan 0.000 0.453 147 G N 1.589 110.394 108.800 0.008 0.000 2.144 147 G HA2 -0.071 3.889 3.960 0.001 0.000 0.218 147 G HA3 -0.071 3.889 3.960 0.001 0.000 0.218 147 G C -0.063 174.843 174.900 0.010 0.000 0.988 147 G CA 0.015 45.120 45.100 0.009 0.000 0.659 147 G HN 1.145 nan 8.290 nan 0.000 0.522 148 T N 1.293 115.854 114.554 0.010 0.000 2.921 148 T HA 0.562 4.912 4.350 0.001 0.000 0.297 148 T C -2.705 172.002 174.700 0.011 0.000 1.013 148 T CA -0.764 61.344 62.100 0.012 0.000 0.990 148 T CB 2.645 71.521 68.868 0.014 0.000 1.023 148 T HN 0.097 nan 8.240 nan 0.000 0.447 149 P HA 0.441 nan 4.420 nan 0.000 0.271 149 P C -0.749 176.558 177.300 0.010 0.000 1.216 149 P CA -0.438 62.668 63.100 0.010 0.000 0.771 149 P CB 0.353 32.059 31.700 0.011 0.000 0.864 150 A N 2.586 125.411 122.820 0.009 0.000 2.425 150 A HA 0.614 4.935 4.320 0.001 0.000 0.249 150 A C 0.760 178.350 177.584 0.009 0.000 1.084 150 A CA 0.852 52.894 52.037 0.009 0.000 0.781 150 A CB -0.202 18.802 19.000 0.007 0.000 1.019 150 A HN 0.708 nan 8.150 nan 0.000 0.490 151 G N 0.362 109.168 108.800 0.010 0.000 2.435 151 G HA2 0.436 4.397 3.960 0.001 0.000 0.296 151 G HA3 0.436 4.397 3.960 0.001 0.000 0.296 151 G C -1.833 173.073 174.900 0.010 0.000 1.240 151 G CA -0.052 45.053 45.100 0.010 0.000 0.872 151 G HN 0.814 nan 8.290 nan 0.000 0.480 152 D N -1.225 119.182 120.400 0.010 0.000 2.344 152 D HA 0.561 5.201 4.640 0.001 0.000 0.239 152 D C 0.320 176.627 176.300 0.012 0.000 1.064 152 D CA -0.434 53.572 54.000 0.010 0.000 0.829 152 D CB 1.260 42.064 40.800 0.007 0.000 1.129 152 D HN 0.384 nan 8.370 nan 0.000 0.506 153 C N 3.958 123.266 119.300 0.013 0.000 2.881 153 C HA 0.475 4.936 4.460 0.001 0.000 0.290 153 C C 2.118 177.117 174.990 0.015 0.000 1.362 153 C CA 0.091 59.120 59.018 0.017 0.000 1.757 153 C CB -1.173 26.580 27.740 0.022 0.000 2.265 153 C HN 0.831 nan 8.230 nan 0.000 0.600 154 A N 2.335 125.161 122.820 0.009 0.000 1.896 154 A HA -0.263 4.058 4.320 0.001 0.000 0.220 154 A C 2.284 179.869 177.584 0.002 0.000 1.206 154 A CA 2.947 54.987 52.037 0.005 0.000 0.647 154 A CB -0.946 18.055 19.000 0.002 0.000 0.828 154 A HN 0.668 nan 8.150 nan 0.000 0.455 155 S N 0.183 115.884 115.700 0.001 0.000 2.368 155 S HA -0.112 4.358 4.470 0.001 0.000 0.225 155 S C 1.826 176.424 174.600 -0.004 0.000 1.030 155 S CA 1.571 59.768 58.200 -0.005 0.000 0.999 155 S CB -0.727 62.471 63.200 -0.003 0.000 0.844 155 S HN 0.470 nan 8.310 nan 0.000 0.459 156 L N 1.037 122.267 121.223 0.011 0.000 2.093 156 L HA -0.025 4.316 4.340 0.001 0.000 0.208 156 L C 2.611 179.497 176.870 0.027 0.000 1.085 156 L CA 0.667 55.522 54.840 0.025 0.000 0.755 156 L CB -0.726 41.357 42.059 0.040 0.000 0.904 156 L HN 0.205 nan 8.230 nan 0.000 0.435 157 V N 0.281 120.210 119.914 0.025 0.000 2.295 157 V HA -0.304 3.816 4.120 0.001 0.000 0.246 157 V C 2.794 178.895 176.094 0.012 0.000 1.049 157 V CA 1.887 64.206 62.300 0.031 0.000 1.024 157 V CB -0.768 31.069 31.823 0.023 0.000 0.648 157 V HN 0.484 nan 8.190 nan 0.000 0.447 158 A N -0.708 122.105 122.820 -0.012 0.000 1.940 158 A HA -0.296 4.025 4.320 0.001 0.000 0.219 158 A C 2.282 179.815 177.584 -0.086 0.000 1.176 158 A CA 2.138 54.153 52.037 -0.035 0.000 0.631 158 A CB -0.507 18.471 19.000 -0.037 0.000 0.814 158 A HN 0.649 nan 8.150 nan 0.000 0.446 159 E N -0.431 119.704 120.200 -0.108 0.000 2.047 159 E HA -0.149 4.202 4.350 0.001 0.000 0.191 159 E C 1.922 178.303 176.600 -0.367 0.000 0.987 159 E CA 1.173 57.424 56.400 -0.248 0.000 0.799 159 E CB -0.187 29.427 29.700 -0.144 0.000 0.752 159 E HN 0.651 nan 8.360 nan 0.000 0.449 160 I N 0.185 120.706 120.570 -0.082 0.000 2.546 160 I HA -0.142 4.029 4.170 0.001 0.000 0.255 160 I C 2.144 178.353 176.117 0.154 0.000 1.163 160 I CA 1.046 62.396 61.300 0.084 0.000 1.457 160 I CB -0.153 37.963 38.000 0.193 0.000 1.092 160 I HN 0.138 nan 8.210 nan 0.000 0.434 161 A N 0.254 123.132 122.820 0.097 0.000 1.972 161 A HA -0.178 4.143 4.320 0.001 0.000 0.219 161 A C 2.221 179.851 177.584 0.076 0.000 1.169 161 A CA 2.244 54.360 52.037 0.133 0.000 0.635 161 A CB -1.062 17.964 19.000 0.043 0.000 0.810 161 A HN 0.461 nan 8.150 nan 0.000 0.446 162 T N -1.002 113.497 114.554 -0.090 0.000 2.777 162 T HA -0.125 4.225 4.350 0.001 0.000 0.266 162 T C 1.692 176.361 174.700 -0.051 0.000 1.040 162 T CA 1.695 63.716 62.100 -0.131 0.000 1.141 162 T CB -0.426 68.269 68.868 -0.288 0.000 0.868 162 T HN 0.556 nan 8.240 nan 0.000 0.444 163 Y N 0.194 120.507 120.300 0.022 0.000 2.224 163 Y HA 0.051 4.601 4.550 0.001 0.000 0.289 163 Y C 2.000 177.862 175.900 -0.064 0.000 1.146 163 Y CA -0.139 57.929 58.100 -0.053 0.000 1.182 163 Y CB -0.985 37.391 38.460 -0.140 0.000 0.983 163 Y HN 0.203 nan 8.280 nan 0.000 0.524 164 F N 0.533 120.573 119.950 0.150 0.000 2.146 164 F HA -0.178 4.349 4.527 0.000 0.000 0.298 164 F C 2.038 177.875 175.800 0.061 0.000 1.096 164 F CA 1.500 59.553 58.000 0.088 0.000 1.275 164 F CB -0.455 38.577 39.000 0.054 0.000 1.008 164 F HN 0.031 nan 8.300 nan 0.000 0.480 165 D N -0.396 120.143 120.400 0.232 0.000 2.144 165 D HA -0.101 4.539 4.640 0.001 0.000 0.200 165 D C 2.364 178.729 176.300 0.108 0.000 0.978 165 D CA 0.808 54.888 54.000 0.134 0.000 0.833 165 D CB -0.351 40.498 40.800 0.082 0.000 0.961 165 D HN 0.227 nan 8.370 nan 0.000 0.470 166 R N 0.822 121.388 120.500 0.109 0.000 2.094 166 R HA -0.134 4.206 4.340 0.001 0.000 0.239 166 R C 2.335 178.682 176.300 0.079 0.000 1.137 166 R CA 1.546 57.700 56.100 0.090 0.000 0.943 166 R CB -0.428 29.939 30.300 0.112 0.000 0.850 166 R HN 0.119 nan 8.270 nan 0.000 0.433 167 A N 1.104 123.978 122.820 0.090 0.000 1.908 167 A HA -0.133 4.187 4.320 0.001 0.000 0.218 167 A C 2.344 179.987 177.584 0.097 0.000 1.181 167 A CA 1.799 53.884 52.037 0.080 0.000 0.627 167 A CB -0.628 18.420 19.000 0.081 0.000 0.818 167 A HN 0.450 nan 8.150 nan 0.000 0.445 168 A N -0.686 122.204 122.820 0.117 0.000 2.067 168 A HA 0.287 4.607 4.320 0.001 0.000 0.219 168 A C 2.245 179.873 177.584 0.074 0.000 1.158 168 A CA 1.681 53.777 52.037 0.098 0.000 0.661 168 A CB -0.588 18.467 19.000 0.092 0.000 0.801 168 A HN 1.022 nan 8.150 nan 0.000 0.452 169 A N -0.885 121.975 122.820 0.066 0.000 2.178 169 A HA 0.509 4.829 4.320 0.001 0.000 0.211 169 A C 2.018 179.630 177.584 0.047 0.000 1.157 169 A CA 1.000 53.067 52.037 0.051 0.000 0.780 169 A CB -0.405 18.620 19.000 0.043 0.000 0.828 169 A HN 0.875 nan 8.150 nan 0.000 0.476 170 A N -0.086 122.764 122.820 0.050 0.000 2.238 170 A HA 0.302 4.622 4.320 0.001 0.000 0.208 170 A C 1.694 179.308 177.584 0.051 0.000 1.177 170 A CA 1.195 53.254 52.037 0.036 0.000 0.804 170 A CB -0.547 18.464 19.000 0.018 0.000 0.823 170 A HN 1.032 nan 8.150 nan 0.000 0.482 171 V N -5.764 114.203 119.914 0.088 0.000 3.635 171 V HA 0.689 4.810 4.120 0.001 0.000 0.266 171 V C 0.601 176.766 176.094 0.118 0.000 1.316 171 V CA 0.555 62.944 62.300 0.148 0.000 1.060 171 V CB -0.831 31.128 31.823 0.227 0.000 0.820 171 V HN 1.616 nan 8.190 nan 0.000 0.447 172 A N 0.000 122.865 122.820 0.074 0.000 2.254 172 A HA 0.000 4.320 4.320 0.001 0.000 0.244 172 A CA 0.000 52.068 52.037 0.052 0.000 0.836 172 A CB 0.000 19.030 19.000 0.051 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486