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 2vml_1_J DATA FIRST_RESID 1 DATA SEQUENCE MQDAFTKAIV AADLRGSFLS EQELNQLTNL VKESNKRLDA VNAITGNAAE DATA SEQUENCE IISDAAHKLF AEQTDLIRPG GNAYPNRRMA ACLRDMEIIL RYVSYALLAG DATA SEQUENCE DASVLEDRCL NGLKETYVAL GTPTRSVARA VQLMKETAIG YVNSPSGVTR DATA SEQUENCE GDCSALVNEA ATYFDKAAAS IA 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 Q N 2.342 122.146 119.800 0.006 0.000 2.301 2 Q HA 0.571 4.911 4.340 -0.000 0.000 0.267 2 Q C -1.244 174.772 176.000 0.027 0.000 1.035 2 Q CA -0.464 55.350 55.803 0.019 0.000 0.856 2 Q CB 2.356 31.105 28.738 0.018 0.000 1.337 2 Q HN 0.787 nan 8.270 nan 0.000 0.450 3 D N -1.190 119.246 120.400 0.059 0.000 2.525 3 D HA 0.482 5.122 4.640 -0.000 0.000 0.249 3 D C 0.510 176.857 176.300 0.079 0.000 1.072 3 D CA -0.520 53.532 54.000 0.086 0.000 1.067 3 D CB 0.413 41.304 40.800 0.151 0.000 1.282 3 D HN 0.390 nan 8.370 nan 0.000 0.587 4 A N -0.540 122.299 122.820 0.032 0.000 1.948 4 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 4 A C 1.900 179.378 177.584 -0.176 0.000 1.177 4 A CA 1.312 53.275 52.037 -0.124 0.000 0.636 4 A CB -1.138 17.691 19.000 -0.284 0.000 0.815 4 A HN 0.532 nan 8.150 nan 0.000 0.449 5 F N -0.605 119.354 119.950 0.016 0.000 2.163 5 F HA -0.059 4.468 4.527 -0.000 0.000 0.297 5 F C 2.788 178.592 175.800 0.007 0.000 1.094 5 F CA 1.580 59.587 58.000 0.012 0.000 1.290 5 F CB -0.925 38.081 39.000 0.010 0.000 1.017 5 F HN 0.080 nan 8.300 nan 0.000 0.483 6 T N -0.082 114.596 114.554 0.206 0.000 2.821 6 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 6 T C 2.122 176.856 174.700 0.058 0.000 1.046 6 T CA 1.072 63.235 62.100 0.105 0.000 1.139 6 T CB -0.164 68.756 68.868 0.086 0.000 0.871 6 T HN 0.097 nan 8.240 nan 0.000 0.454 7 K N 0.682 121.108 120.400 0.044 0.000 2.063 7 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 7 K C 2.432 179.040 176.600 0.014 0.000 1.048 7 K CA 1.372 57.671 56.287 0.020 0.000 0.928 7 K CB -0.296 32.209 32.500 0.008 0.000 0.713 7 K HN 0.302 nan 8.250 nan 0.000 0.442 8 A N 1.211 124.039 122.820 0.013 0.000 1.898 8 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 8 A C 2.096 179.695 177.584 0.024 0.000 1.181 8 A CA 1.271 53.315 52.037 0.012 0.000 0.620 8 A CB -0.487 18.516 19.000 0.004 0.000 0.819 8 A HN 0.298 nan 8.150 nan 0.000 0.442 9 I N -0.369 120.224 120.570 0.038 0.000 2.208 9 I HA -0.244 3.925 4.170 -0.000 0.000 0.245 9 I C 2.355 178.475 176.117 0.005 0.000 1.097 9 I CA 1.247 62.562 61.300 0.024 0.000 1.363 9 I CB -0.283 37.737 38.000 0.033 0.000 1.051 9 I HN 0.161 nan 8.210 nan 0.000 0.413 10 V N 0.865 120.784 119.914 0.008 0.000 2.332 10 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 10 V C 2.649 178.742 176.094 -0.002 0.000 1.055 10 V CA 2.072 64.373 62.300 0.001 0.000 1.038 10 V CB -1.059 30.767 31.823 0.004 0.000 0.651 10 V HN 0.521 nan 8.190 nan 0.000 0.450 11 A N -0.153 122.669 122.820 0.003 0.000 1.898 11 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 11 A C 2.406 179.992 177.584 0.003 0.000 1.181 11 A CA 1.874 53.913 52.037 0.003 0.000 0.620 11 A CB -0.724 18.279 19.000 0.005 0.000 0.819 11 A HN 0.558 nan 8.150 nan 0.000 0.442 12 A N 0.004 122.826 122.820 0.004 0.000 1.930 12 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 12 A C 1.790 179.365 177.584 -0.016 0.000 1.175 12 A CA 2.074 54.113 52.037 0.003 0.000 0.627 12 A CB -0.666 18.340 19.000 0.010 0.000 0.815 12 A HN 0.597 nan 8.150 nan 0.000 0.443 13 D N -0.180 120.204 120.400 -0.027 0.000 2.117 13 D HA -0.112 4.527 4.640 -0.000 0.000 0.197 13 D C 1.723 178.008 176.300 -0.025 0.000 0.987 13 D CA 1.072 55.048 54.000 -0.040 0.000 0.829 13 D CB -0.218 40.557 40.800 -0.041 0.000 0.961 13 D HN 0.409 nan 8.370 nan 0.000 0.460 14 L N -0.198 121.017 121.223 -0.014 0.000 2.265 14 L HA -0.022 4.318 4.340 -0.000 0.000 0.215 14 L C 2.257 179.125 176.870 -0.004 0.000 1.117 14 L CA 0.794 55.629 54.840 -0.008 0.000 0.782 14 L CB -0.236 41.821 42.059 -0.004 0.000 0.914 14 L HN 0.062 nan 8.230 nan 0.000 0.441 15 R N -0.101 120.399 120.500 -0.001 0.000 2.310 15 R HA 0.120 4.460 4.340 -0.000 0.000 0.202 15 R C 1.252 177.556 176.300 0.006 0.000 0.933 15 R CA 0.586 56.690 56.100 0.006 0.000 1.054 15 R CB 0.086 30.394 30.300 0.014 0.000 0.985 15 R HN 0.378 nan 8.270 nan 0.000 0.489 16 G N 1.369 110.165 108.800 -0.008 0.000 2.198 16 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.260 16 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.260 16 G C -0.203 174.693 174.900 -0.007 0.000 1.025 16 G CA 0.480 45.571 45.100 -0.015 0.000 0.769 16 G HN 0.312 nan 8.290 nan 0.000 0.507 17 S N -0.956 114.740 115.700 -0.006 0.000 2.536 17 S HA 0.756 5.226 4.470 -0.000 0.000 0.298 17 S C 0.033 174.643 174.600 0.016 0.000 1.083 17 S CA -0.750 57.483 58.200 0.056 0.000 0.995 17 S CB 1.300 64.546 63.200 0.077 0.000 1.058 17 S HN 0.306 nan 8.310 nan 0.000 0.488 18 F N 1.474 121.431 119.950 0.011 0.000 2.545 18 F HA 0.161 4.687 4.527 -0.000 0.000 0.348 18 F C 0.759 176.568 175.800 0.016 0.000 1.163 18 F CA -0.361 57.647 58.000 0.014 0.000 1.331 18 F CB 0.197 39.205 39.000 0.012 0.000 1.138 18 F HN 0.330 nan 8.300 nan 0.000 0.602 19 L N 2.452 123.785 121.223 0.183 0.000 2.525 19 L HA 0.029 4.369 4.340 -0.000 0.000 0.278 19 L C 0.619 177.557 176.870 0.113 0.000 1.218 19 L CA -0.216 54.694 54.840 0.116 0.000 0.878 19 L CB 0.113 42.231 42.059 0.099 0.000 1.127 19 L HN 0.728 nan 8.230 nan 0.000 0.492 20 S N 0.932 116.678 115.700 0.076 0.000 2.614 20 S HA 0.126 4.596 4.470 -0.000 0.000 0.265 20 S C 0.847 175.475 174.600 0.047 0.000 1.303 20 S CA -0.740 57.495 58.200 0.057 0.000 1.000 20 S CB 1.416 64.641 63.200 0.041 0.000 0.935 20 S HN 0.621 nan 8.310 nan 0.000 0.551 21 E N 0.451 120.671 120.200 0.035 0.000 2.070 21 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 21 E C 2.094 178.709 176.600 0.024 0.000 1.004 21 E CA 1.557 57.973 56.400 0.027 0.000 0.805 21 E CB -0.295 29.416 29.700 0.018 0.000 0.744 21 E HN 0.710 nan 8.360 nan 0.000 0.451 22 Q N 0.444 120.256 119.800 0.020 0.000 2.061 22 Q HA -0.219 4.120 4.340 -0.000 0.000 0.204 22 Q C 1.913 177.920 176.000 0.012 0.000 0.984 22 Q CA 1.788 57.599 55.803 0.014 0.000 0.846 22 Q CB -0.072 28.673 28.738 0.011 0.000 0.902 22 Q HN 0.442 nan 8.270 nan 0.000 0.421 23 E N 0.100 120.310 120.200 0.018 0.000 2.077 23 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 23 E C 2.268 178.879 176.600 0.019 0.000 0.989 23 E CA 0.954 57.362 56.400 0.013 0.000 0.800 23 E CB -0.100 29.615 29.700 0.025 0.000 0.746 23 E HN 0.312 nan 8.360 nan 0.000 0.452 24 L N 1.199 122.445 121.223 0.038 0.000 2.131 24 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 24 L C 1.895 178.789 176.870 0.041 0.000 1.092 24 L CA 0.742 55.614 54.840 0.053 0.000 0.759 24 L CB -0.302 41.792 42.059 0.059 0.000 0.903 24 L HN 0.125 nan 8.230 nan 0.000 0.435 25 N N -0.554 118.161 118.700 0.024 0.000 2.250 25 N HA -0.119 4.621 4.740 -0.000 0.000 0.181 25 N C 1.822 177.335 175.510 0.005 0.000 1.017 25 N CA 0.771 53.832 53.050 0.018 0.000 0.866 25 N CB -0.116 38.379 38.487 0.014 0.000 0.985 25 N HN 0.346 nan 8.380 nan 0.000 0.429 26 Q N 0.306 120.099 119.800 -0.012 0.000 2.096 26 Q HA -0.062 4.277 4.340 -0.000 0.000 0.204 26 Q C 1.891 177.849 176.000 -0.070 0.000 0.982 26 Q CA 0.988 56.768 55.803 -0.039 0.000 0.850 26 Q CB -0.163 28.542 28.738 -0.054 0.000 0.901 26 Q HN 0.382 nan 8.270 nan 0.000 0.422 27 L N -0.242 120.940 121.223 -0.067 0.000 2.109 27 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 27 L C 2.414 179.321 176.870 0.062 0.000 1.086 27 L CA 1.065 55.846 54.840 -0.097 0.000 0.760 27 L CB -0.642 41.417 42.059 0.000 0.000 0.910 27 L HN 0.217 nan 8.230 nan 0.000 0.437 28 T N -0.493 114.105 114.554 0.074 0.000 2.720 28 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 28 T C 1.760 176.495 174.700 0.059 0.000 1.037 28 T CA 1.769 63.917 62.100 0.080 0.000 1.144 28 T CB -0.427 68.476 68.868 0.058 0.000 0.864 28 T HN 0.392 nan 8.240 nan 0.000 0.444 29 N N 0.803 119.521 118.700 0.029 0.000 2.166 29 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 29 N C 2.082 177.607 175.510 0.025 0.000 1.019 29 N CA 0.945 54.008 53.050 0.021 0.000 0.856 29 N CB -0.203 38.287 38.487 0.004 0.000 0.993 29 N HN 0.362 nan 8.380 nan 0.000 0.426 30 L N 0.996 122.224 121.223 0.007 0.000 2.046 30 L HA -0.135 4.204 4.340 -0.000 0.000 0.208 30 L C 2.295 179.227 176.870 0.103 0.000 1.077 30 L CA 0.898 55.746 54.840 0.014 0.000 0.747 30 L CB -0.201 41.791 42.059 -0.111 0.000 0.896 30 L HN -0.028 nan 8.230 nan 0.000 0.432 31 V N 0.127 120.137 119.914 0.161 0.000 2.343 31 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 31 V C 2.587 178.739 176.094 0.096 0.000 1.051 31 V CA 2.167 64.567 62.300 0.167 0.000 1.036 31 V CB -0.700 31.226 31.823 0.170 0.000 0.654 31 V HN 0.483 nan 8.190 nan 0.000 0.451 32 K N -0.089 120.355 120.400 0.073 0.000 2.063 32 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 32 K C 1.837 178.465 176.600 0.047 0.000 1.048 32 K CA 1.503 57.820 56.287 0.051 0.000 0.928 32 K CB -0.031 32.493 32.500 0.040 0.000 0.713 32 K HN 0.400 nan 8.250 nan 0.000 0.442 33 E N 0.313 120.542 120.200 0.049 0.000 2.489 33 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 33 E C 1.628 178.261 176.600 0.055 0.000 1.057 33 E CA 0.459 56.885 56.400 0.045 0.000 0.866 33 E CB 0.466 30.188 29.700 0.037 0.000 0.916 33 E HN 0.387 nan 8.360 nan 0.000 0.500 34 S N 0.841 116.581 115.700 0.067 0.000 2.423 34 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 34 S C 1.640 176.277 174.600 0.061 0.000 1.014 34 S CA 0.688 58.934 58.200 0.077 0.000 0.965 34 S CB -0.068 63.189 63.200 0.094 0.000 0.785 34 S HN 0.097 nan 8.310 nan 0.000 0.495 35 N N 2.135 120.865 118.700 0.049 0.000 2.142 35 N HA 0.026 4.766 4.740 -0.000 0.000 0.186 35 N C 1.623 177.159 175.510 0.043 0.000 1.023 35 N CA 1.298 54.373 53.050 0.041 0.000 0.852 35 N CB -0.335 38.172 38.487 0.034 0.000 0.998 35 N HN 0.573 nan 8.380 nan 0.000 0.424 36 K N 0.716 121.142 120.400 0.043 0.000 2.063 36 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 36 K C 2.106 178.739 176.600 0.054 0.000 1.048 36 K CA 0.891 57.205 56.287 0.045 0.000 0.928 36 K CB -0.057 32.468 32.500 0.041 0.000 0.713 36 K HN 0.126 nan 8.250 nan 0.000 0.442 37 R N 1.243 121.780 120.500 0.060 0.000 2.081 37 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 37 R C 2.152 178.493 176.300 0.069 0.000 1.131 37 R CA 1.211 57.354 56.100 0.072 0.000 0.960 37 R CB -0.224 30.125 30.300 0.081 0.000 0.856 37 R HN 0.137 nan 8.270 nan 0.000 0.436 38 L N 0.573 121.832 121.223 0.060 0.000 2.046 38 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 38 L C 2.058 178.957 176.870 0.048 0.000 1.077 38 L CA 1.225 56.096 54.840 0.051 0.000 0.747 38 L CB -0.486 41.598 42.059 0.042 0.000 0.896 38 L HN 0.236 nan 8.230 nan 0.000 0.432 39 D N 0.219 120.647 120.400 0.047 0.000 2.117 39 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 39 D C 2.216 178.551 176.300 0.057 0.000 0.987 39 D CA 1.580 55.608 54.000 0.047 0.000 0.829 39 D CB 0.052 40.878 40.800 0.044 0.000 0.961 39 D HN 0.331 nan 8.370 nan 0.000 0.460 40 A N 0.724 123.584 122.820 0.067 0.000 1.877 40 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 40 A C 2.583 180.219 177.584 0.086 0.000 1.186 40 A CA 1.291 53.378 52.037 0.083 0.000 0.620 40 A CB -0.765 18.289 19.000 0.090 0.000 0.822 40 A HN 0.144 nan 8.150 nan 0.000 0.443 41 V N 0.806 120.765 119.914 0.076 0.000 2.343 41 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 41 V C 2.428 178.551 176.094 0.048 0.000 1.051 41 V CA 2.265 64.604 62.300 0.066 0.000 1.036 41 V CB -1.126 30.735 31.823 0.064 0.000 0.654 41 V HN 0.701 nan 8.190 nan 0.000 0.451 42 N N 0.606 119.331 118.700 0.042 0.000 2.149 42 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 42 N C 1.712 177.232 175.510 0.017 0.000 1.019 42 N CA 1.622 54.687 53.050 0.026 0.000 0.857 42 N CB -0.306 38.197 38.487 0.026 0.000 0.997 42 N HN 0.447 nan 8.380 nan 0.000 0.426 43 A N 0.197 123.040 122.820 0.040 0.000 1.933 43 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 43 A C 2.289 179.883 177.584 0.015 0.000 1.175 43 A CA 1.059 53.124 52.037 0.046 0.000 0.628 43 A CB -0.590 18.474 19.000 0.107 0.000 0.814 43 A HN 0.373 nan 8.150 nan 0.000 0.444 44 I N -1.044 119.554 120.570 0.045 0.000 2.193 44 I HA -0.178 3.992 4.170 -0.000 0.000 0.240 44 I C 2.611 178.715 176.117 -0.023 0.000 1.084 44 I CA 1.639 62.963 61.300 0.039 0.000 1.365 44 I CB -0.710 37.341 38.000 0.085 0.000 1.064 44 I HN 0.208 nan 8.210 nan 0.000 0.410 45 T N 0.511 115.054 114.554 -0.019 0.000 2.684 45 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 45 T C 1.817 176.483 174.700 -0.057 0.000 1.036 45 T CA 1.665 63.745 62.100 -0.033 0.000 1.148 45 T CB -0.666 68.194 68.868 -0.013 0.000 0.863 45 T HN 0.588 nan 8.240 nan 0.000 0.436 46 G N 0.713 109.472 108.800 -0.069 0.000 2.598 46 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.215 46 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.215 46 G C 0.952 175.751 174.900 -0.168 0.000 1.131 46 G CA 0.297 45.342 45.100 -0.092 0.000 0.785 46 G HN 0.548 nan 8.290 nan 0.000 0.539 47 N N -0.677 117.877 118.700 -0.243 0.000 2.299 47 N HA 0.380 5.120 4.740 -0.000 0.000 0.246 47 N C 1.676 177.039 175.510 -0.246 0.000 1.254 47 N CA 0.211 53.013 53.050 -0.415 0.000 0.879 47 N CB 0.965 38.822 38.487 -1.050 0.000 1.214 47 N HN 0.151 nan 8.380 nan 0.000 0.510 48 A N 1.031 123.779 122.820 -0.120 0.000 1.877 48 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 48 A C 2.364 179.937 177.584 -0.018 0.000 1.186 48 A CA 1.962 53.970 52.037 -0.048 0.000 0.620 48 A CB -0.758 18.219 19.000 -0.039 0.000 0.822 48 A HN 0.356 nan 8.150 nan 0.000 0.443 49 A N -0.573 122.232 122.820 -0.024 0.000 1.902 49 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 49 A C 1.994 179.596 177.584 0.031 0.000 1.181 49 A CA 2.218 54.259 52.037 0.008 0.000 0.623 49 A CB -0.453 18.549 19.000 0.003 0.000 0.818 49 A HN 0.507 nan 8.150 nan 0.000 0.443 50 E N 0.119 120.324 120.200 0.009 0.000 2.152 50 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 50 E C 1.643 178.317 176.600 0.124 0.000 0.983 50 E CA 0.891 57.328 56.400 0.062 0.000 0.818 50 E CB -0.399 29.332 29.700 0.053 0.000 0.758 50 E HN 0.652 nan 8.360 nan 0.000 0.467 51 I N -0.058 120.576 120.570 0.107 0.000 2.226 51 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 51 I C 2.108 178.289 176.117 0.107 0.000 1.100 51 I CA 0.949 62.337 61.300 0.147 0.000 1.374 51 I CB -0.204 37.880 38.000 0.140 0.000 1.057 51 I HN 0.124 nan 8.210 nan 0.000 0.413 52 I N -0.392 120.233 120.570 0.091 0.000 2.252 52 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 52 I C 2.752 178.936 176.117 0.111 0.000 1.102 52 I CA 1.284 62.637 61.300 0.088 0.000 1.385 52 I CB -0.344 37.701 38.000 0.075 0.000 1.064 52 I HN 0.161 nan 8.210 nan 0.000 0.414 53 S N 0.432 116.214 115.700 0.137 0.000 2.356 53 S HA -0.274 4.196 4.470 -0.000 0.000 0.223 53 S C 1.812 176.602 174.600 0.317 0.000 1.032 53 S CA 2.181 60.519 58.200 0.229 0.000 1.005 53 S CB -0.328 62.994 63.200 0.204 0.000 0.867 53 S HN 0.516 nan 8.310 nan 0.000 0.449 54 D N 0.485 120.987 120.400 0.170 0.000 2.117 54 D HA -0.002 4.638 4.640 -0.000 0.000 0.197 54 D C 2.035 178.393 176.300 0.097 0.000 0.987 54 D CA 1.393 55.457 54.000 0.108 0.000 0.829 54 D CB -0.419 40.416 40.800 0.058 0.000 0.961 54 D HN 0.429 nan 8.370 nan 0.000 0.460 55 A N 0.515 123.372 122.820 0.062 0.000 1.902 55 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 55 A C 2.389 179.943 177.584 -0.050 0.000 1.181 55 A CA 2.234 54.270 52.037 -0.002 0.000 0.623 55 A CB -1.180 17.816 19.000 -0.007 0.000 0.818 55 A HN 0.344 nan 8.150 nan 0.000 0.443 56 A N -0.746 122.072 122.820 -0.005 0.000 1.877 56 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 56 A C 1.941 179.485 177.584 -0.067 0.000 1.186 56 A CA 1.997 53.985 52.037 -0.083 0.000 0.620 56 A CB -0.996 18.066 19.000 0.103 0.000 0.822 56 A HN 0.662 nan 8.150 nan 0.000 0.443 57 H N -0.247 118.855 119.070 0.053 0.000 2.319 57 H HA -0.112 4.444 4.556 -0.000 0.000 0.297 57 H C 2.123 177.462 175.328 0.018 0.000 1.097 57 H CA 2.187 58.284 56.048 0.082 0.000 1.285 57 H CB -0.070 29.727 29.762 0.059 0.000 1.368 57 H HN 0.474 nan 8.280 nan 0.000 0.495 58 K N -0.208 120.248 120.400 0.093 0.000 2.057 58 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 58 K C 2.070 178.621 176.600 -0.083 0.000 1.049 58 K CA 1.085 57.375 56.287 0.005 0.000 0.931 58 K CB -0.219 32.270 32.500 -0.018 0.000 0.714 58 K HN 0.081 nan 8.250 nan 0.000 0.440 59 L N 0.315 121.399 121.223 -0.233 0.000 2.046 59 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 59 L C 1.629 178.296 176.870 -0.339 0.000 1.077 59 L CA 1.756 56.363 54.840 -0.389 0.000 0.747 59 L CB -0.303 41.331 42.059 -0.709 0.000 0.896 59 L HN 0.037 nan 8.230 nan 0.000 0.432 60 F N -0.664 119.283 119.950 -0.005 0.000 2.710 60 F HA 0.200 4.727 4.527 -0.000 0.000 0.298 60 F C 2.304 178.104 175.800 -0.000 0.000 1.137 60 F CA 0.457 58.450 58.000 -0.011 0.000 1.444 60 F CB -1.276 37.705 39.000 -0.033 0.000 1.111 60 F HN 0.166 nan 8.300 nan 0.000 0.580 61 A N -0.449 122.442 122.820 0.119 0.000 1.975 61 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 61 A C 2.193 179.805 177.584 0.045 0.000 1.170 61 A CA 1.106 53.191 52.037 0.080 0.000 0.656 61 A CB -0.464 18.577 19.000 0.069 0.000 0.821 61 A HN 0.351 nan 8.150 nan 0.000 0.449 62 E N -0.447 119.764 120.200 0.018 0.000 2.170 62 E HA -0.044 4.305 4.350 -0.000 0.000 0.191 62 E C 0.183 176.790 176.600 0.012 0.000 0.981 62 E CA 0.456 56.856 56.400 0.001 0.000 0.830 62 E CB 0.076 29.759 29.700 -0.029 0.000 0.775 62 E HN 0.670 nan 8.360 nan 0.000 0.470 63 Q N 0.447 120.267 119.800 0.033 0.000 3.064 63 Q HA 0.103 4.443 4.340 -0.000 0.000 0.258 63 Q C 0.172 176.239 176.000 0.113 0.000 0.972 63 Q CA -0.064 55.772 55.803 0.055 0.000 0.761 63 Q CB 1.480 30.240 28.738 0.038 0.000 1.281 63 Q HN 0.167 nan 8.270 nan 0.000 0.455 64 T N -2.656 111.947 114.554 0.081 0.000 3.007 64 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 64 T C 1.295 176.023 174.700 0.047 0.000 1.107 64 T CA 1.336 63.481 62.100 0.076 0.000 1.118 64 T CB -0.041 68.855 68.868 0.046 0.000 0.889 64 T HN 0.496 nan 8.240 nan 0.000 0.506 65 D N 2.018 122.441 120.400 0.039 0.000 2.221 65 D HA -0.123 4.516 4.640 -0.000 0.000 0.204 65 D C 1.962 178.276 176.300 0.022 0.000 0.982 65 D CA 0.689 54.698 54.000 0.015 0.000 0.857 65 D CB -0.542 40.265 40.800 0.011 0.000 0.934 65 D HN 0.436 nan 8.370 nan 0.000 0.475 66 L N 0.362 121.631 121.223 0.076 0.000 2.291 66 L HA 0.043 4.383 4.340 -0.000 0.000 0.214 66 L C 2.162 179.048 176.870 0.027 0.000 1.120 66 L CA 0.643 55.542 54.840 0.098 0.000 0.799 66 L CB -0.330 41.882 42.059 0.255 0.000 0.925 66 L HN 0.110 nan 8.230 nan 0.000 0.446 67 I N -3.881 116.681 120.570 -0.012 0.000 3.927 67 I HA 0.235 4.405 4.170 -0.000 0.000 0.332 67 I C 0.568 176.669 176.117 -0.026 0.000 1.485 67 I CA -0.338 60.929 61.300 -0.056 0.000 1.131 67 I CB 0.039 37.947 38.000 -0.155 0.000 1.092 67 I HN -0.030 nan 8.210 nan 0.000 0.410 68 R N 1.653 122.093 120.500 -0.100 0.000 2.720 68 R HA 0.536 4.876 4.340 -0.000 0.000 0.272 68 R C -2.536 173.432 176.300 -0.554 0.000 0.991 68 R CA -1.905 54.049 56.100 -0.244 0.000 1.010 68 R CB 0.714 30.918 30.300 -0.160 0.000 1.141 68 R HN -0.083 nan 8.270 nan 0.000 0.494 69 P HA -0.071 nan 4.420 nan 0.000 0.262 69 P C 0.505 177.557 177.300 -0.415 0.000 1.182 69 P CA 1.203 63.675 63.100 -1.046 0.000 0.761 69 P CB 0.479 31.784 31.700 -0.659 0.000 0.795 70 G N 1.836 110.497 108.800 -0.232 0.000 2.234 70 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.235 70 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.235 70 G C 0.578 175.458 174.900 -0.034 0.000 0.997 70 G CA -0.178 44.873 45.100 -0.082 0.000 0.623 70 G HN 0.891 nan 8.290 nan 0.000 0.514 71 G N -0.551 108.221 108.800 -0.046 0.000 2.476 71 G HA2 0.466 4.425 3.960 -0.000 0.000 0.286 71 G HA3 0.466 4.425 3.960 -0.000 0.000 0.286 71 G C 0.610 175.555 174.900 0.075 0.000 1.177 71 G CA 0.337 45.446 45.100 0.015 0.000 0.870 71 G HN 0.240 nan 8.290 nan 0.000 0.528 72 N N 0.556 119.297 118.700 0.068 0.000 2.461 72 N HA 0.010 4.750 4.740 -0.000 0.000 0.188 72 N C 1.384 176.941 175.510 0.078 0.000 1.134 72 N CA 0.395 53.489 53.050 0.073 0.000 0.878 72 N CB 0.161 38.680 38.487 0.053 0.000 0.972 72 N HN 0.440 nan 8.380 nan 0.000 0.456 73 A N -0.070 122.793 122.820 0.071 0.000 2.630 73 A HA 0.152 4.472 4.320 -0.000 0.000 0.290 73 A C -0.692 176.878 177.584 -0.022 0.000 1.267 73 A CA -0.404 51.630 52.037 -0.005 0.000 0.950 73 A CB -0.153 18.784 19.000 -0.105 0.000 1.144 73 A HN 0.402 nan 8.150 nan 0.000 0.527 74 Y N 0.641 120.891 120.300 -0.083 0.000 2.477 74 Y HA 0.592 5.142 4.550 -0.000 0.000 0.347 74 Y C -2.777 173.097 175.900 -0.043 0.000 0.981 74 Y CA -2.088 55.966 58.100 -0.077 0.000 1.033 74 Y CB 2.431 40.849 38.460 -0.069 0.000 1.245 74 Y HN 0.139 nan 8.280 nan 0.000 0.455 75 P HA 0.141 nan 4.420 nan 0.000 0.341 75 P C -0.082 176.985 177.300 -0.388 0.000 1.332 75 P CA 0.286 62.865 63.100 -0.869 0.000 0.769 75 P CB 0.992 32.241 31.700 -0.752 0.000 1.726 76 N N -0.593 117.920 118.700 -0.311 0.000 2.149 76 N HA -0.163 4.576 4.740 -0.000 0.000 0.188 76 N C 1.942 177.380 175.510 -0.120 0.000 1.019 76 N CA 1.038 53.980 53.050 -0.179 0.000 0.857 76 N CB -0.701 37.702 38.487 -0.140 0.000 0.997 76 N HN 0.361 nan 8.380 nan 0.000 0.426 77 R N 0.919 121.352 120.500 -0.112 0.000 2.081 77 R HA 0.014 4.353 4.340 -0.000 0.000 0.235 77 R C 2.000 178.276 176.300 -0.040 0.000 1.131 77 R CA 1.129 57.191 56.100 -0.063 0.000 0.960 77 R CB 0.063 30.331 30.300 -0.054 0.000 0.856 77 R HN 0.190 nan 8.270 nan 0.000 0.436 78 R N -0.369 120.102 120.500 -0.049 0.000 2.090 78 R HA -0.085 4.254 4.340 -0.000 0.000 0.228 78 R C 2.268 178.564 176.300 -0.008 0.000 1.110 78 R CA 1.341 57.436 56.100 -0.009 0.000 0.973 78 R CB -0.245 30.061 30.300 0.009 0.000 0.869 78 R HN 0.186 nan 8.270 nan 0.000 0.440 79 M N 0.878 120.444 119.600 -0.057 0.000 2.086 79 M HA -0.099 4.381 4.480 -0.000 0.000 0.261 79 M C 2.103 178.397 176.300 -0.009 0.000 1.067 79 M CA 1.860 57.120 55.300 -0.066 0.000 1.116 79 M CB -0.408 32.102 32.600 -0.150 0.000 1.348 79 M HN 0.108 nan 8.290 nan 0.000 0.407 80 A N -0.157 122.652 122.820 -0.017 0.000 1.883 80 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 80 A C 2.408 180.011 177.584 0.032 0.000 1.186 80 A CA 2.393 54.433 52.037 0.006 0.000 0.624 80 A CB -1.560 17.435 19.000 -0.007 0.000 0.822 80 A HN 0.685 nan 8.150 nan 0.000 0.444 81 A N -1.188 121.654 122.820 0.036 0.000 1.902 81 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 81 A C 2.426 180.064 177.584 0.090 0.000 1.181 81 A CA 1.775 53.849 52.037 0.062 0.000 0.623 81 A CB -1.434 17.604 19.000 0.064 0.000 0.818 81 A HN 0.829 nan 8.150 nan 0.000 0.443 82 C N -0.445 118.912 119.300 0.095 0.000 2.436 82 C HA -0.043 4.416 4.460 -0.000 0.000 0.277 82 C C 2.636 177.700 174.990 0.124 0.000 1.241 82 C CA 1.220 60.313 59.018 0.125 0.000 1.721 82 C CB -1.570 26.271 27.740 0.169 0.000 2.043 82 C HN 0.588 nan 8.230 nan 0.000 0.472 83 L N 0.663 121.954 121.223 0.113 0.000 2.083 83 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 83 L C 3.010 179.929 176.870 0.081 0.000 1.083 83 L CA 1.815 56.715 54.840 0.100 0.000 0.752 83 L CB -0.883 41.225 42.059 0.082 0.000 0.899 83 L HN 0.418 nan 8.230 nan 0.000 0.433 84 R N 0.463 121.007 120.500 0.074 0.000 2.081 84 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 84 R C 1.714 178.065 176.300 0.084 0.000 1.131 84 R CA 2.037 58.177 56.100 0.068 0.000 0.960 84 R CB -0.208 30.128 30.300 0.060 0.000 0.856 84 R HN 0.311 nan 8.270 nan 0.000 0.436 85 D N 0.395 120.861 120.400 0.109 0.000 2.117 85 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 85 D C 1.982 178.357 176.300 0.125 0.000 0.987 85 D CA 1.478 55.561 54.000 0.139 0.000 0.829 85 D CB -0.158 40.761 40.800 0.198 0.000 0.961 85 D HN 0.302 nan 8.370 nan 0.000 0.460 86 M N 0.096 119.759 119.600 0.106 0.000 2.117 86 M HA -0.161 4.318 4.480 -0.000 0.000 0.262 86 M C 2.229 178.579 176.300 0.084 0.000 1.065 86 M CA 1.303 56.660 55.300 0.096 0.000 1.114 86 M CB -0.256 32.394 32.600 0.082 0.000 1.361 86 M HN 0.020 nan 8.290 nan 0.000 0.408 87 E N 1.240 121.479 120.200 0.065 0.000 2.077 87 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 87 E C 1.818 178.424 176.600 0.010 0.000 0.989 87 E CA 1.368 57.788 56.400 0.032 0.000 0.800 87 E CB -0.133 29.583 29.700 0.026 0.000 0.746 87 E HN 0.484 nan 8.360 nan 0.000 0.452 88 I N 0.679 121.281 120.570 0.053 0.000 2.127 88 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 88 I C 2.419 178.620 176.117 0.139 0.000 1.075 88 I CA 1.219 62.577 61.300 0.097 0.000 1.334 88 I CB -0.223 37.874 38.000 0.161 0.000 1.040 88 I HN 0.228 nan 8.210 nan 0.000 0.405 89 I N -0.110 120.537 120.570 0.127 0.000 2.226 89 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 89 I C 2.441 178.573 176.117 0.025 0.000 1.100 89 I CA 1.101 62.469 61.300 0.113 0.000 1.374 89 I CB -0.278 37.795 38.000 0.121 0.000 1.057 89 I HN 0.223 nan 8.210 nan 0.000 0.413 90 L N 0.889 122.125 121.223 0.021 0.000 2.083 90 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 90 L C 2.585 179.345 176.870 -0.184 0.000 1.083 90 L CA 1.711 56.538 54.840 -0.020 0.000 0.752 90 L CB -0.606 41.493 42.059 0.067 0.000 0.899 90 L HN 0.090 nan 8.230 nan 0.000 0.433 91 R N -2.039 118.299 120.500 -0.269 0.000 2.066 91 R HA -0.203 4.137 4.340 -0.000 0.000 0.232 91 R C 2.272 177.968 176.300 -1.007 0.000 1.131 91 R CA 1.885 57.612 56.100 -0.622 0.000 0.955 91 R CB -0.460 29.466 30.300 -0.622 0.000 0.851 91 R HN 0.376 nan 8.270 nan 0.000 0.432 92 Y N -0.274 119.714 120.300 -0.520 0.000 2.293 92 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 92 Y C 2.237 177.962 175.900 -0.293 0.000 1.137 92 Y CA 1.024 58.910 58.100 -0.358 0.000 1.202 92 Y CB -0.229 38.154 38.460 -0.129 0.000 0.990 92 Y HN -0.104 nan 8.280 nan 0.000 0.537 93 V N -0.244 119.546 119.914 -0.206 0.000 2.295 93 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 93 V C 2.405 178.330 176.094 -0.281 0.000 1.049 93 V CA 2.185 64.289 62.300 -0.327 0.000 1.024 93 V CB -1.074 30.344 31.823 -0.676 0.000 0.648 93 V HN 0.578 nan 8.190 nan 0.000 0.447 94 S N -0.857 114.687 115.700 -0.260 0.000 2.382 94 S HA -0.226 4.243 4.470 -0.000 0.000 0.228 94 S C 2.012 176.593 174.600 -0.031 0.000 1.027 94 S CA 1.410 59.528 58.200 -0.137 0.000 0.991 94 S CB -0.687 62.432 63.200 -0.134 0.000 0.823 94 S HN 0.523 nan 8.310 nan 0.000 0.469 95 Y N 2.511 122.733 120.300 -0.131 0.000 2.128 95 Y HA 0.067 4.617 4.550 -0.000 0.000 0.284 95 Y C 3.092 178.903 175.900 -0.147 0.000 1.154 95 Y CA -0.008 58.021 58.100 -0.117 0.000 1.149 95 Y CB -1.517 36.880 38.460 -0.105 0.000 0.976 95 Y HN 0.401 nan 8.280 nan 0.000 0.505 96 A N -0.323 122.446 122.820 -0.084 0.000 1.940 96 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 96 A C 2.298 179.609 177.584 -0.456 0.000 1.176 96 A CA 1.615 53.399 52.037 -0.421 0.000 0.631 96 A CB -1.065 17.434 19.000 -0.836 0.000 0.814 96 A HN 0.384 nan 8.150 nan 0.000 0.446 97 L N -1.040 120.055 121.223 -0.213 0.000 2.141 97 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 97 L C 2.188 179.111 176.870 0.088 0.000 1.094 97 L CA 1.611 56.505 54.840 0.090 0.000 0.763 97 L CB -0.493 41.660 42.059 0.157 0.000 0.908 97 L HN 0.382 nan 8.230 nan 0.000 0.437 98 L N -0.455 120.803 121.223 0.057 0.000 2.072 98 L HA 0.007 4.346 4.340 -0.000 0.000 0.205 98 L C 2.444 179.357 176.870 0.071 0.000 1.079 98 L CA 1.959 56.842 54.840 0.071 0.000 0.752 98 L CB -0.942 41.157 42.059 0.067 0.000 0.906 98 L HN 0.217 nan 8.230 nan 0.000 0.436 99 A N -0.709 122.133 122.820 0.038 0.000 2.015 99 A HA 0.173 4.493 4.320 -0.000 0.000 0.219 99 A C 1.852 179.474 177.584 0.062 0.000 1.163 99 A CA 1.054 53.118 52.037 0.045 0.000 0.646 99 A CB -1.153 17.847 19.000 -0.000 0.000 0.806 99 A HN 0.927 nan 8.150 nan 0.000 0.448 100 G N -1.175 107.663 108.800 0.063 0.000 2.160 100 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.251 100 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.251 100 G C -0.190 174.781 174.900 0.118 0.000 1.008 100 G CA 0.740 45.910 45.100 0.117 0.000 0.724 100 G HN 0.865 nan 8.290 nan 0.000 0.514 101 D N -2.095 118.321 120.400 0.027 0.000 2.886 101 D HA 0.665 5.305 4.640 -0.000 0.000 0.216 101 D C 0.699 176.917 176.300 -0.136 0.000 1.256 101 D CA 0.373 54.385 54.000 0.018 0.000 0.844 101 D CB 0.712 41.520 40.800 0.014 0.000 1.669 101 D HN 0.498 nan 8.370 nan 0.000 0.513 102 A N 1.820 124.615 122.820 -0.043 0.000 2.238 102 A HA 0.068 4.388 4.320 -0.000 0.000 0.208 102 A C 1.911 179.465 177.584 -0.051 0.000 1.177 102 A CA 1.065 53.043 52.037 -0.099 0.000 0.804 102 A CB -0.539 18.532 19.000 0.119 0.000 0.823 102 A HN 0.548 nan 8.150 nan 0.000 0.482 103 S N -0.341 115.344 115.700 -0.026 0.000 2.383 103 S HA -0.168 4.301 4.470 -0.000 0.000 0.229 103 S C 1.812 176.403 174.600 -0.015 0.000 1.030 103 S CA 1.448 59.640 58.200 -0.013 0.000 1.002 103 S CB -1.009 62.190 63.200 -0.003 0.000 0.829 103 S HN 0.522 nan 8.310 nan 0.000 0.467 104 V N 1.276 121.189 119.914 -0.001 0.000 2.343 104 V HA -0.080 4.040 4.120 -0.000 0.000 0.247 104 V C 2.366 178.491 176.094 0.050 0.000 1.051 104 V CA 1.983 64.317 62.300 0.057 0.000 1.036 104 V CB -0.566 31.331 31.823 0.124 0.000 0.654 104 V HN 0.567 nan 8.190 nan 0.000 0.451 105 L N 0.584 121.821 121.223 0.022 0.000 2.017 105 L HA -0.125 4.214 4.340 -0.000 0.000 0.208 105 L C 2.413 179.224 176.870 -0.099 0.000 1.073 105 L CA 2.766 57.589 54.840 -0.029 0.000 0.745 105 L CB -1.029 41.006 42.059 -0.041 0.000 0.894 105 L HN 0.506 nan 8.230 nan 0.000 0.432 106 E N -0.180 119.985 120.200 -0.058 0.000 2.051 106 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 106 E C 1.821 178.373 176.600 -0.080 0.000 0.991 106 E CA 1.925 58.293 56.400 -0.053 0.000 0.799 106 E CB -0.301 29.387 29.700 -0.020 0.000 0.748 106 E HN 0.584 nan 8.360 nan 0.000 0.449 107 D N -0.460 119.895 120.400 -0.076 0.000 2.137 107 D HA -0.035 4.605 4.640 -0.000 0.000 0.202 107 D C 1.611 177.837 176.300 -0.123 0.000 0.970 107 D CA 0.928 54.882 54.000 -0.076 0.000 0.837 107 D CB -0.094 40.679 40.800 -0.044 0.000 0.981 107 D HN 0.195 nan 8.370 nan 0.000 0.475 108 R N -0.966 119.413 120.500 -0.202 0.000 2.362 108 R HA 0.236 4.576 4.340 -0.000 0.000 0.227 108 R C 1.227 177.182 176.300 -0.576 0.000 0.905 108 R CA -0.042 55.873 56.100 -0.309 0.000 1.067 108 R CB 0.665 30.839 30.300 -0.209 0.000 1.078 108 R HN 0.176 nan 8.270 nan 0.000 0.516 109 C N -1.183 117.811 119.300 -0.510 0.000 2.947 109 C HA 0.269 4.729 4.460 -0.000 0.000 0.453 109 C C 1.793 176.654 174.990 -0.215 0.000 1.467 109 C CA -0.187 58.557 59.018 -0.458 0.000 2.442 109 C CB -0.239 27.140 27.740 -0.603 0.000 2.794 109 C HN 0.340 nan 8.230 nan 0.000 0.543 110 L N 1.831 122.961 121.223 -0.155 0.000 2.270 110 L HA 0.106 4.445 4.340 -0.000 0.000 0.210 110 L C 0.551 177.379 176.870 -0.070 0.000 1.104 110 L CA 0.606 55.400 54.840 -0.077 0.000 0.804 110 L CB -0.753 41.284 42.059 -0.037 0.000 0.937 110 L HN 0.441 nan 8.230 nan 0.000 0.450 111 N N 1.125 119.775 118.700 -0.084 0.000 2.429 111 N HA 0.099 4.838 4.740 -0.000 0.000 0.271 111 N C 0.995 176.462 175.510 -0.071 0.000 1.272 111 N CA 1.143 54.153 53.050 -0.065 0.000 0.921 111 N CB 0.492 38.940 38.487 -0.065 0.000 1.128 111 N HN 0.332 nan 8.380 nan 0.000 0.481 112 G N 2.685 111.452 108.800 -0.055 0.000 2.162 112 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 112 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 112 G C 0.727 175.573 174.900 -0.090 0.000 0.976 112 G CA 0.436 45.501 45.100 -0.060 0.000 0.655 112 G HN 0.576 nan 8.290 nan 0.000 0.533 113 L N 0.938 122.098 121.223 -0.107 0.000 2.072 113 L HA 0.314 4.654 4.340 -0.000 0.000 0.205 113 L C 2.585 179.347 176.870 -0.181 0.000 1.079 113 L CA 2.973 57.690 54.840 -0.206 0.000 0.752 113 L CB -0.567 41.385 42.059 -0.178 0.000 0.906 113 L HN 0.364 nan 8.230 nan 0.000 0.436 114 K N -0.499 119.903 120.400 0.004 0.000 2.063 114 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 114 K C 1.862 178.505 176.600 0.073 0.000 1.048 114 K CA 1.958 58.314 56.287 0.115 0.000 0.928 114 K CB 0.003 32.558 32.500 0.091 0.000 0.713 114 K HN 0.315 nan 8.250 nan 0.000 0.442 115 E N -0.166 120.039 120.200 0.009 0.000 2.072 115 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 115 E C 1.947 178.542 176.600 -0.010 0.000 0.985 115 E CA 1.727 58.130 56.400 0.004 0.000 0.801 115 E CB -0.354 29.339 29.700 -0.012 0.000 0.750 115 E HN 0.300 nan 8.360 nan 0.000 0.452 116 T N 0.225 114.734 114.554 -0.075 0.000 2.684 116 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 116 T C 1.343 176.018 174.700 -0.043 0.000 1.036 116 T CA 1.379 63.411 62.100 -0.112 0.000 1.148 116 T CB -0.450 68.269 68.868 -0.248 0.000 0.863 116 T HN 0.154 nan 8.240 nan 0.000 0.436 117 Y N 0.992 121.299 120.300 0.012 0.000 2.181 117 Y HA -0.064 4.486 4.550 -0.000 0.000 0.288 117 Y C 2.590 178.500 175.900 0.016 0.000 1.146 117 Y CA -0.258 57.852 58.100 0.017 0.000 1.164 117 Y CB -1.160 37.311 38.460 0.019 0.000 0.982 117 Y HN 0.018 nan 8.280 nan 0.000 0.515 118 V N -0.276 119.741 119.914 0.172 0.000 2.343 118 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 118 V C 2.536 178.674 176.094 0.073 0.000 1.051 118 V CA 1.707 64.068 62.300 0.101 0.000 1.036 118 V CB -1.395 30.471 31.823 0.071 0.000 0.654 118 V HN 0.433 nan 8.190 nan 0.000 0.451 119 A N -0.423 122.432 122.820 0.058 0.000 1.933 119 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 119 A C 2.171 179.784 177.584 0.049 0.000 1.175 119 A CA 1.691 53.752 52.037 0.040 0.000 0.628 119 A CB -0.504 18.509 19.000 0.021 0.000 0.814 119 A HN 0.524 nan 8.150 nan 0.000 0.444 120 L N -1.485 119.782 121.223 0.074 0.000 2.313 120 L HA 0.097 4.437 4.340 -0.000 0.000 0.214 120 L C 1.787 178.704 176.870 0.079 0.000 1.119 120 L CA 0.657 55.547 54.840 0.083 0.000 0.809 120 L CB -0.312 41.820 42.059 0.123 0.000 0.933 120 L HN 0.603 nan 8.230 nan 0.000 0.449 121 G N 0.087 108.934 108.800 0.079 0.000 2.147 121 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 121 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 121 G C 0.260 175.195 174.900 0.057 0.000 1.005 121 G CA 0.285 45.421 45.100 0.060 0.000 0.713 121 G HN 0.265 nan 8.290 nan 0.000 0.515 122 T N 3.154 117.757 114.554 0.081 0.000 2.794 122 T HA 0.479 4.829 4.350 -0.000 0.000 0.296 122 T C -1.844 172.833 174.700 -0.040 0.000 0.949 122 T CA -0.481 61.632 62.100 0.021 0.000 1.101 122 T CB 1.747 70.637 68.868 0.037 0.000 0.905 122 T HN 0.213 nan 8.240 nan 0.000 0.516 123 P HA 0.112 nan 4.420 nan 0.000 0.274 123 P C 1.151 178.379 177.300 -0.119 0.000 1.291 123 P CA -0.222 62.844 63.100 -0.056 0.000 0.815 123 P CB 0.431 32.112 31.700 -0.032 0.000 0.897 124 T N 1.794 116.296 114.554 -0.088 0.000 2.833 124 T HA -0.157 4.192 4.350 -0.000 0.000 0.269 124 T C 1.661 176.313 174.700 -0.080 0.000 1.054 124 T CA 0.899 62.937 62.100 -0.103 0.000 1.135 124 T CB -0.373 68.505 68.868 0.016 0.000 0.869 124 T HN 0.261 nan 8.240 nan 0.000 0.466 125 R N 1.063 121.534 120.500 -0.048 0.000 2.115 125 R HA 0.083 4.423 4.340 -0.000 0.000 0.230 125 R C 2.892 179.159 176.300 -0.055 0.000 1.111 125 R CA 1.329 57.407 56.100 -0.036 0.000 0.976 125 R CB -0.319 29.968 30.300 -0.021 0.000 0.870 125 R HN 0.392 nan 8.270 nan 0.000 0.445 126 S N 0.298 115.955 115.700 -0.072 0.000 2.402 126 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 126 S C 2.054 176.589 174.600 -0.109 0.000 1.021 126 S CA 0.939 59.090 58.200 -0.080 0.000 0.974 126 S CB 0.005 63.169 63.200 -0.060 0.000 0.800 126 S HN 0.067 nan 8.310 nan 0.000 0.484 127 V N 2.132 121.954 119.914 -0.154 0.000 2.358 127 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 127 V C 2.700 178.754 176.094 -0.066 0.000 1.047 127 V CA 1.574 63.775 62.300 -0.165 0.000 1.035 127 V CB -1.301 30.298 31.823 -0.373 0.000 0.658 127 V HN 0.525 nan 8.190 nan 0.000 0.452 128 A N 0.613 123.407 122.820 -0.044 0.000 1.883 128 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 128 A C 2.319 179.897 177.584 -0.011 0.000 1.186 128 A CA 2.397 54.433 52.037 -0.001 0.000 0.624 128 A CB -0.586 18.416 19.000 0.004 0.000 0.822 128 A HN 0.453 nan 8.150 nan 0.000 0.444 129 R N 0.215 120.692 120.500 -0.040 0.000 2.091 129 R HA -0.061 4.279 4.340 -0.000 0.000 0.238 129 R C 2.138 178.398 176.300 -0.067 0.000 1.136 129 R CA 1.993 58.060 56.100 -0.054 0.000 0.959 129 R CB -1.006 29.252 30.300 -0.069 0.000 0.856 129 R HN 0.417 nan 8.270 nan 0.000 0.437 130 A N -0.370 122.403 122.820 -0.078 0.000 1.908 130 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 130 A C 2.345 179.918 177.584 -0.018 0.000 1.181 130 A CA 1.845 53.835 52.037 -0.078 0.000 0.627 130 A CB -0.730 18.221 19.000 -0.081 0.000 0.818 130 A HN 0.187 nan 8.150 nan 0.000 0.445 131 V N -0.068 119.863 119.914 0.028 0.000 2.307 131 V HA -0.314 3.806 4.120 -0.000 0.000 0.245 131 V C 2.639 178.764 176.094 0.053 0.000 1.045 131 V CA 2.219 64.586 62.300 0.112 0.000 1.024 131 V CB -0.960 30.959 31.823 0.161 0.000 0.651 131 V HN 0.639 nan 8.190 nan 0.000 0.449 132 Q N -0.455 119.343 119.800 -0.002 0.000 2.084 132 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 132 Q C 2.321 178.240 176.000 -0.134 0.000 0.978 132 Q CA 1.568 57.329 55.803 -0.071 0.000 0.844 132 Q CB -0.276 28.433 28.738 -0.047 0.000 0.898 132 Q HN 0.542 nan 8.270 nan 0.000 0.426 133 L N -0.101 121.062 121.223 -0.102 0.000 2.083 133 L HA -0.191 4.148 4.340 -0.000 0.000 0.209 133 L C 2.468 179.261 176.870 -0.129 0.000 1.083 133 L CA 0.995 55.770 54.840 -0.107 0.000 0.752 133 L CB -0.275 41.730 42.059 -0.090 0.000 0.899 133 L HN 0.325 nan 8.230 nan 0.000 0.433 134 M N -0.595 118.933 119.600 -0.120 0.000 2.159 134 M HA -0.237 4.243 4.480 -0.000 0.000 0.263 134 M C 2.373 178.402 176.300 -0.452 0.000 1.063 134 M CA 1.576 56.801 55.300 -0.125 0.000 1.110 134 M CB -0.349 32.289 32.600 0.064 0.000 1.374 134 M HN 0.157 nan 8.290 nan 0.000 0.411 135 K N 0.944 120.824 120.400 -0.867 0.000 2.044 135 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 135 K C 1.608 177.859 176.600 -0.582 0.000 1.049 135 K CA 1.881 57.355 56.287 -1.355 0.000 0.927 135 K CB -0.043 31.904 32.500 -0.921 0.000 0.713 135 K HN 0.375 nan 8.250 nan 0.000 0.443 136 E N -0.465 119.533 120.200 -0.337 0.000 2.058 136 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 136 E C 2.026 178.527 176.600 -0.165 0.000 0.997 136 E CA 1.952 58.232 56.400 -0.200 0.000 0.801 136 E CB -0.099 29.514 29.700 -0.146 0.000 0.746 136 E HN 0.394 nan 8.360 nan 0.000 0.450 137 T N 0.878 115.348 114.554 -0.141 0.000 2.777 137 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 137 T C 2.011 176.714 174.700 0.005 0.000 1.040 137 T CA 1.070 63.119 62.100 -0.085 0.000 1.141 137 T CB -0.231 68.636 68.868 -0.002 0.000 0.868 137 T HN 0.244 nan 8.240 nan 0.000 0.444 138 A N 1.429 124.261 122.820 0.021 0.000 1.883 138 A HA -0.052 4.267 4.320 -0.000 0.000 0.217 138 A C 2.293 179.949 177.584 0.121 0.000 1.186 138 A CA 1.338 53.463 52.037 0.147 0.000 0.624 138 A CB -0.884 18.217 19.000 0.169 0.000 0.822 138 A HN 0.508 nan 8.150 nan 0.000 0.444 139 I N -0.263 120.307 120.570 0.000 0.000 2.264 139 I HA -0.227 3.942 4.170 -0.000 0.000 0.248 139 I C 2.693 178.799 176.117 -0.017 0.000 1.111 139 I CA 1.051 62.355 61.300 0.007 0.000 1.382 139 I CB -0.651 37.325 38.000 -0.041 0.000 1.060 139 I HN 0.420 nan 8.210 nan 0.000 0.418 140 G N 0.188 108.934 108.800 -0.089 0.000 2.469 140 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 140 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 140 G C 1.449 176.248 174.900 -0.168 0.000 1.150 140 G CA 0.869 45.866 45.100 -0.171 0.000 0.763 140 G HN 0.288 nan 8.290 nan 0.000 0.561 141 Y N 0.360 120.660 120.300 0.000 0.000 2.242 141 Y HA -0.012 4.537 4.550 -0.000 0.000 0.291 141 Y C 3.023 178.936 175.900 0.021 0.000 1.137 141 Y CA 0.511 58.619 58.100 0.012 0.000 1.181 141 Y CB -0.534 37.937 38.460 0.019 0.000 0.989 141 Y HN 0.047 nan 8.280 nan 0.000 0.527 142 V N 0.425 120.442 119.914 0.172 0.000 2.407 142 V HA -0.294 3.825 4.120 -0.000 0.000 0.248 142 V C 1.730 177.869 176.094 0.076 0.000 1.055 142 V CA 2.045 64.416 62.300 0.118 0.000 1.049 142 V CB -0.463 31.425 31.823 0.108 0.000 0.662 142 V HN 0.459 nan 8.190 nan 0.000 0.455 143 N N -0.645 118.082 118.700 0.046 0.000 2.446 143 N HA 0.009 4.749 4.740 -0.000 0.000 0.179 143 N C 1.054 176.574 175.510 0.016 0.000 1.054 143 N CA 0.555 53.617 53.050 0.020 0.000 0.905 143 N CB 0.399 38.882 38.487 -0.006 0.000 0.973 143 N HN 0.295 nan 8.380 nan 0.000 0.448 144 S N 1.574 117.290 115.700 0.027 0.000 2.384 144 S HA 0.273 4.743 4.470 -0.000 0.000 0.227 144 S C -2.263 172.382 174.600 0.074 0.000 1.257 144 S CA -0.985 57.231 58.200 0.027 0.000 1.249 144 S CB 0.833 64.020 63.200 -0.022 0.000 1.018 144 S HN 0.215 nan 8.310 nan 0.000 0.478 145 P HA 0.419 nan 4.420 nan 0.000 0.282 145 P C -0.638 176.695 177.300 0.055 0.000 1.287 145 P CA -0.575 62.571 63.100 0.076 0.000 0.792 145 P CB 0.693 32.432 31.700 0.064 0.000 1.163 146 S N -0.669 115.060 115.700 0.048 0.000 2.434 146 S HA 0.466 4.936 4.470 -0.000 0.000 0.318 146 S C 0.898 175.514 174.600 0.027 0.000 1.062 146 S CA 0.335 58.557 58.200 0.036 0.000 1.116 146 S CB -0.627 62.593 63.200 0.033 0.000 0.977 146 S HN 0.907 nan 8.310 nan 0.000 0.480 147 G N 2.453 111.267 108.800 0.024 0.000 2.198 147 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.260 147 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.260 147 G C 0.120 175.032 174.900 0.020 0.000 1.025 147 G CA 0.079 45.191 45.100 0.019 0.000 0.769 147 G HN 0.641 nan 8.290 nan 0.000 0.507 148 V N 0.669 120.597 119.914 0.023 0.000 2.732 148 V HA 0.427 4.547 4.120 -0.000 0.000 0.297 148 V C 1.368 177.474 176.094 0.021 0.000 1.060 148 V CA 0.132 62.446 62.300 0.024 0.000 1.038 148 V CB 1.386 33.227 31.823 0.030 0.000 1.003 148 V HN 0.366 nan 8.190 nan 0.000 0.481 149 T N 5.422 119.987 114.554 0.019 0.000 2.871 149 T HA 0.101 4.451 4.350 -0.000 0.000 0.296 149 T C 0.503 175.214 174.700 0.018 0.000 0.998 149 T CA 0.051 62.161 62.100 0.017 0.000 1.162 149 T CB -0.209 68.669 68.868 0.017 0.000 0.947 149 T HN 0.513 nan 8.240 nan 0.000 0.536 150 R N 2.035 122.544 120.500 0.015 0.000 2.537 150 R HA 0.502 4.842 4.340 -0.000 0.000 0.280 150 R C 0.822 177.130 176.300 0.014 0.000 1.058 150 R CA -0.132 55.976 56.100 0.014 0.000 1.057 150 R CB 0.560 30.867 30.300 0.011 0.000 0.973 150 R HN 0.880 nan 8.270 nan 0.000 0.438 151 G N 0.963 109.771 108.800 0.014 0.000 2.427 151 G HA2 0.064 4.024 3.960 -0.000 0.000 0.306 151 G HA3 0.064 4.024 3.960 -0.000 0.000 0.306 151 G C -1.965 172.943 174.900 0.014 0.000 1.280 151 G CA -0.732 44.376 45.100 0.014 0.000 0.837 151 G HN 0.512 nan 8.290 nan 0.000 0.482 152 D N -1.136 119.272 120.400 0.013 0.000 2.274 152 D HA 0.538 5.178 4.640 -0.000 0.000 0.239 152 D C 0.472 176.781 176.300 0.016 0.000 1.104 152 D CA -0.372 53.635 54.000 0.012 0.000 0.840 152 D CB 1.063 41.868 40.800 0.009 0.000 1.100 152 D HN 0.372 nan 8.370 nan 0.000 0.477 153 C N 2.920 122.231 119.300 0.017 0.000 2.994 153 C HA 0.130 4.589 4.460 -0.000 0.000 0.284 153 C C 2.174 177.175 174.990 0.018 0.000 1.404 153 C CA 0.149 59.181 59.018 0.022 0.000 1.775 153 C CB -1.521 26.238 27.740 0.031 0.000 2.458 153 C HN 0.773 nan 8.230 nan 0.000 0.593 154 S N 2.029 117.736 115.700 0.011 0.000 2.370 154 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 154 S C 2.020 176.621 174.600 0.001 0.000 1.033 154 S CA 1.583 59.786 58.200 0.005 0.000 1.011 154 S CB -0.379 62.822 63.200 0.000 0.000 0.852 154 S HN 0.640 nan 8.310 nan 0.000 0.457 155 A N 1.982 124.803 122.820 0.002 0.000 1.877 155 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 155 A C 2.372 179.953 177.584 -0.004 0.000 1.186 155 A CA 1.480 53.514 52.037 -0.005 0.000 0.620 155 A CB -0.913 18.086 19.000 -0.002 0.000 0.822 155 A HN 0.529 nan 8.150 nan 0.000 0.443 156 L N -0.613 120.618 121.223 0.013 0.000 2.046 156 L HA -0.154 4.185 4.340 -0.000 0.000 0.208 156 L C 2.552 179.441 176.870 0.031 0.000 1.077 156 L CA 0.963 55.820 54.840 0.029 0.000 0.747 156 L CB -0.432 41.656 42.059 0.048 0.000 0.896 156 L HN 0.250 nan 8.230 nan 0.000 0.432 157 V N 0.352 120.285 119.914 0.030 0.000 2.332 157 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 157 V C 2.258 178.360 176.094 0.013 0.000 1.055 157 V CA 2.295 64.616 62.300 0.034 0.000 1.038 157 V CB -0.759 31.078 31.823 0.023 0.000 0.651 157 V HN 0.580 nan 8.190 nan 0.000 0.450 158 N N 0.168 118.860 118.700 -0.012 0.000 2.120 158 N HA -0.234 4.506 4.740 -0.000 0.000 0.188 158 N C 1.932 177.389 175.510 -0.088 0.000 1.024 158 N CA 1.994 55.022 53.050 -0.037 0.000 0.852 158 N CB -0.235 38.230 38.487 -0.038 0.000 1.003 158 N HN 0.596 nan 8.380 nan 0.000 0.424 159 E N -0.471 119.659 120.200 -0.117 0.000 2.051 159 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 159 E C 1.839 178.181 176.600 -0.430 0.000 0.991 159 E CA 1.070 57.302 56.400 -0.280 0.000 0.799 159 E CB -0.275 29.320 29.700 -0.176 0.000 0.748 159 E HN 0.498 nan 8.360 nan 0.000 0.449 160 A N 1.476 124.235 122.820 -0.102 0.000 1.883 160 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 160 A C 2.456 180.154 177.584 0.190 0.000 1.186 160 A CA 2.214 54.315 52.037 0.107 0.000 0.624 160 A CB -1.010 18.127 19.000 0.228 0.000 0.822 160 A HN 0.432 nan 8.150 nan 0.000 0.444 161 A N -0.287 122.616 122.820 0.139 0.000 1.917 161 A HA -0.191 4.128 4.320 -0.000 0.000 0.219 161 A C 2.471 180.107 177.584 0.087 0.000 1.182 161 A CA 2.963 55.090 52.037 0.149 0.000 0.633 161 A CB -1.633 17.391 19.000 0.041 0.000 0.819 161 A HN 0.911 nan 8.150 nan 0.000 0.448 162 T N -3.250 111.250 114.554 -0.090 0.000 2.788 162 T HA -0.218 4.131 4.350 -0.000 0.000 0.268 162 T C 1.751 176.430 174.700 -0.036 0.000 1.044 162 T CA 1.655 63.682 62.100 -0.121 0.000 1.139 162 T CB -0.630 68.088 68.868 -0.251 0.000 0.867 162 T HN 0.442 nan 8.240 nan 0.000 0.454 163 Y N 0.724 121.054 120.300 0.049 0.000 2.200 163 Y HA 0.184 4.734 4.550 -0.000 0.000 0.290 163 Y C 2.226 178.109 175.900 -0.028 0.000 1.137 163 Y CA -0.226 57.855 58.100 -0.032 0.000 1.163 163 Y CB -1.189 37.198 38.460 -0.121 0.000 0.988 163 Y HN 0.191 nan 8.280 nan 0.000 0.518 164 F N 0.571 120.614 119.950 0.154 0.000 2.102 164 F HA -0.182 4.344 4.527 -0.000 0.000 0.298 164 F C 2.079 177.917 175.800 0.064 0.000 1.105 164 F CA 1.615 59.672 58.000 0.095 0.000 1.239 164 F CB -0.539 38.499 39.000 0.064 0.000 0.991 164 F HN 0.013 nan 8.300 nan 0.000 0.474 165 D N 0.160 120.705 120.400 0.242 0.000 2.144 165 D HA -0.141 4.498 4.640 -0.000 0.000 0.199 165 D C 2.091 178.453 176.300 0.104 0.000 0.984 165 D CA 1.174 55.254 54.000 0.132 0.000 0.834 165 D CB -0.332 40.516 40.800 0.080 0.000 0.955 165 D HN 0.226 nan 8.370 nan 0.000 0.465 166 K N 0.805 121.269 120.400 0.106 0.000 2.032 166 K HA -0.081 4.239 4.320 -0.000 0.000 0.209 166 K C 2.154 178.807 176.600 0.087 0.000 1.048 166 K CA 1.320 57.662 56.287 0.090 0.000 0.927 166 K CB -0.157 32.407 32.500 0.106 0.000 0.712 166 K HN 0.035 nan 8.250 nan 0.000 0.441 167 A N 1.498 124.380 122.820 0.103 0.000 1.865 167 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 167 A C 2.413 180.057 177.584 0.100 0.000 1.191 167 A CA 2.129 54.223 52.037 0.095 0.000 0.623 167 A CB -1.022 18.040 19.000 0.103 0.000 0.826 167 A HN 0.350 nan 8.150 nan 0.000 0.444 168 A N -0.335 122.552 122.820 0.111 0.000 1.877 168 A HA 0.138 4.458 4.320 -0.000 0.000 0.216 168 A C 2.517 180.140 177.584 0.065 0.000 1.186 168 A CA 2.308 54.397 52.037 0.087 0.000 0.620 168 A CB -1.056 17.993 19.000 0.082 0.000 0.822 168 A HN 1.141 nan 8.150 nan 0.000 0.443 169 A N -1.043 121.814 122.820 0.061 0.000 1.969 169 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 169 A C 2.449 180.062 177.584 0.048 0.000 1.169 169 A CA 2.019 54.085 52.037 0.047 0.000 0.635 169 A CB -0.812 18.213 19.000 0.042 0.000 0.810 169 A HN 0.568 nan 8.150 nan 0.000 0.445 170 S N -0.686 115.047 115.700 0.055 0.000 2.402 170 S HA -0.057 4.412 4.470 -0.000 0.000 0.229 170 S C 1.811 176.451 174.600 0.067 0.000 1.021 170 S CA 1.342 59.573 58.200 0.051 0.000 0.974 170 S CB -0.425 62.802 63.200 0.045 0.000 0.800 170 S HN 0.499 nan 8.310 nan 0.000 0.484 171 I N 1.302 121.925 120.570 0.088 0.000 2.429 171 I HA 0.150 4.320 4.170 -0.000 0.000 0.247 171 I C 1.650 177.823 176.117 0.093 0.000 1.099 171 I CA 0.310 61.688 61.300 0.130 0.000 1.422 171 I CB -0.604 37.492 38.000 0.160 0.000 1.112 171 I HN 0.287 nan 8.210 nan 0.000 0.430 172 A N 0.000 122.854 122.820 0.057 0.000 2.254 172 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 172 A CA 0.000 52.057 52.037 0.033 0.000 0.836 172 A CB 0.000 19.014 19.000 0.023 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486