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 3hti_1_A DATA FIRST_RESID 7 DATA SEQUENCE PERRQRIIDA AIRVVGQKGI AGLSHRTVAA EADVPLGSTT YHFATLDDLM DATA SEQUENCE VAALRQANEG FARVVAAHPA LSDPEADLSG ELARVLGEWL GGDRTGVELE DATA SEQUENCE YELYLAALRR PALRPVAAEW AEGVGALLAA RTDPTTARAL VAVLDGICLQ DATA SEQUENCE VLLTDTPYDE EYAREVLTRL IPV 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.309 177.300 0.016 0.000 1.155 7 P CA 0.000 63.107 63.100 0.012 0.000 0.800 7 P CB 0.000 31.705 31.700 0.008 0.000 0.726 8 E N 0.374 120.582 120.200 0.013 0.000 2.283 8 E HA 0.318 4.666 4.350 -0.003 0.000 0.278 8 E C 0.913 177.518 176.600 0.007 0.000 1.027 8 E CA -0.073 56.338 56.400 0.019 0.000 0.843 8 E CB 0.788 30.501 29.700 0.022 0.000 1.062 8 E HN 0.355 nan 8.360 nan 0.000 0.401 9 R N 3.210 123.731 120.500 0.035 0.000 2.312 9 R HA -0.371 3.967 4.340 -0.003 0.000 0.270 9 R C 1.885 178.176 176.300 -0.014 0.000 1.165 9 R CA 2.344 58.473 56.100 0.048 0.000 1.006 9 R CB -0.048 30.326 30.300 0.123 0.000 0.893 9 R HN 0.521 nan 8.270 nan 0.000 0.479 10 R N -0.307 120.078 120.500 -0.191 0.000 2.081 10 R HA -0.169 4.169 4.340 -0.003 0.000 0.235 10 R C 2.096 178.390 176.300 -0.009 0.000 1.131 10 R CA 1.729 57.641 56.100 -0.312 0.000 0.960 10 R CB -0.086 29.905 30.300 -0.515 0.000 0.856 10 R HN 0.302 nan 8.270 nan 0.000 0.436 11 Q N 0.543 120.335 119.800 -0.012 0.000 2.079 11 Q HA -0.112 4.226 4.340 -0.003 0.000 0.200 11 Q C 2.124 178.138 176.000 0.024 0.000 0.974 11 Q CA 1.478 57.292 55.803 0.019 0.000 0.840 11 Q CB -0.111 28.633 28.738 0.009 0.000 0.898 11 Q HN 0.386 nan 8.270 nan 0.000 0.430 12 R N -0.026 120.490 120.500 0.027 0.000 2.117 12 R HA -0.130 4.208 4.340 -0.003 0.000 0.243 12 R C 2.364 178.689 176.300 0.040 0.000 1.143 12 R CA 1.355 57.475 56.100 0.033 0.000 0.968 12 R CB -0.405 29.921 30.300 0.043 0.000 0.863 12 R HN 0.269 nan 8.270 nan 0.000 0.444 13 I N 0.377 120.989 120.570 0.070 0.000 2.252 13 I HA -0.248 3.920 4.170 -0.003 0.000 0.245 13 I C 2.248 178.358 176.117 -0.011 0.000 1.102 13 I CA 1.225 62.575 61.300 0.082 0.000 1.385 13 I CB -0.188 37.949 38.000 0.229 0.000 1.064 13 I HN 0.118 nan 8.210 nan 0.000 0.414 14 I N 0.650 121.205 120.570 -0.027 0.000 2.226 14 I HA -0.294 3.874 4.170 -0.003 0.000 0.245 14 I C 2.053 178.125 176.117 -0.074 0.000 1.100 14 I CA 1.292 62.520 61.300 -0.120 0.000 1.374 14 I CB -0.550 37.406 38.000 -0.074 0.000 1.057 14 I HN 0.246 nan 8.210 nan 0.000 0.413 15 D N 1.278 121.660 120.400 -0.029 0.000 2.123 15 D HA -0.168 4.470 4.640 -0.003 0.000 0.196 15 D C 2.247 178.535 176.300 -0.021 0.000 0.992 15 D CA 1.698 55.687 54.000 -0.018 0.000 0.833 15 D CB -0.161 40.638 40.800 -0.002 0.000 0.954 15 D HN 0.365 nan 8.370 nan 0.000 0.455 16 A N 0.956 123.766 122.820 -0.017 0.000 1.930 16 A HA 0.046 4.364 4.320 -0.003 0.000 0.217 16 A C 2.313 179.876 177.584 -0.035 0.000 1.175 16 A CA 1.872 53.901 52.037 -0.014 0.000 0.627 16 A CB -0.586 18.416 19.000 0.003 0.000 0.815 16 A HN 0.222 nan 8.150 nan 0.000 0.443 17 A N 0.307 123.087 122.820 -0.066 0.000 1.883 17 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 17 A C 2.116 179.656 177.584 -0.073 0.000 1.186 17 A CA 1.649 53.627 52.037 -0.098 0.000 0.624 17 A CB -0.653 18.244 19.000 -0.173 0.000 0.822 17 A HN 0.502 nan 8.150 nan 0.000 0.444 18 I N -0.902 119.630 120.570 -0.063 0.000 2.179 18 I HA -0.284 3.884 4.170 -0.003 0.000 0.242 18 I C 2.720 178.824 176.117 -0.022 0.000 1.088 18 I CA 1.522 62.798 61.300 -0.039 0.000 1.357 18 I CB -0.387 37.595 38.000 -0.029 0.000 1.051 18 I HN 0.292 nan 8.210 nan 0.000 0.409 19 R N 0.133 120.624 120.500 -0.016 0.000 2.159 19 R HA -0.113 4.225 4.340 -0.003 0.000 0.237 19 R C 2.199 178.494 176.300 -0.008 0.000 1.131 19 R CA 1.057 57.153 56.100 -0.006 0.000 0.982 19 R CB -0.343 29.956 30.300 -0.002 0.000 0.868 19 R HN 0.289 nan 8.270 nan 0.000 0.453 20 V N 0.054 119.957 119.914 -0.018 0.000 2.346 20 V HA -0.151 3.967 4.120 -0.003 0.000 0.244 20 V C 2.278 178.360 176.094 -0.020 0.000 1.037 20 V CA 1.261 63.549 62.300 -0.019 0.000 1.029 20 V CB -0.142 31.665 31.823 -0.028 0.000 0.663 20 V HN 0.072 nan 8.190 nan 0.000 0.454 21 V N 1.026 120.924 119.914 -0.027 0.000 2.407 21 V HA -0.131 3.987 4.120 -0.003 0.000 0.248 21 V C 2.223 178.310 176.094 -0.011 0.000 1.055 21 V CA 1.916 64.201 62.300 -0.025 0.000 1.049 21 V CB -1.127 30.676 31.823 -0.033 0.000 0.662 21 V HN 0.620 nan 8.190 nan 0.000 0.455 22 G N -0.240 108.558 108.800 -0.004 0.000 3.340 22 G HA2 0.110 4.068 3.960 -0.003 0.000 0.240 22 G HA3 0.110 4.068 3.960 -0.003 0.000 0.240 22 G C 0.824 175.729 174.900 0.008 0.000 1.327 22 G CA 0.766 45.871 45.100 0.009 0.000 1.170 22 G HN 0.734 nan 8.290 nan 0.000 0.520 23 Q N -2.648 117.153 119.800 0.002 0.000 1.692 23 Q HA 0.203 4.541 4.340 -0.003 0.000 0.181 23 Q C 1.021 177.020 176.000 -0.000 0.000 0.663 23 Q CA -0.200 55.604 55.803 0.003 0.000 0.747 23 Q CB 0.057 28.797 28.738 0.003 0.000 1.202 23 Q HN 0.081 nan 8.270 nan 0.000 0.392 24 K N 0.905 121.302 120.400 -0.005 0.000 2.517 24 K HA 0.395 4.713 4.320 -0.003 0.000 0.210 24 K C -0.059 176.534 176.600 -0.012 0.000 1.166 24 K CA 0.802 57.085 56.287 -0.007 0.000 1.030 24 K CB 1.715 34.210 32.500 -0.008 0.000 0.974 24 K HN 0.459 nan 8.250 nan 0.000 0.585 25 G N 1.386 110.178 108.800 -0.014 0.000 2.801 25 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.686 25 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.686 25 G C 0.840 175.724 174.900 -0.027 0.000 1.507 25 G CA -0.221 44.867 45.100 -0.020 0.000 0.980 25 G HN 0.127 nan 8.290 nan 0.000 0.589 26 I N 1.028 121.578 120.570 -0.033 0.000 2.285 26 I HA -0.376 3.792 4.170 -0.003 0.000 0.253 26 I C 3.100 179.196 176.117 -0.035 0.000 1.104 26 I CA 2.389 63.665 61.300 -0.040 0.000 1.372 26 I CB -0.629 37.345 38.000 -0.043 0.000 1.057 26 I HN 0.818 nan 8.210 nan 0.000 0.431 27 A N 0.808 123.612 122.820 -0.027 0.000 1.877 27 A HA -0.089 4.229 4.320 -0.003 0.000 0.216 27 A C 2.111 179.683 177.584 -0.019 0.000 1.186 27 A CA 1.731 53.756 52.037 -0.021 0.000 0.620 27 A CB -1.179 17.811 19.000 -0.016 0.000 0.822 27 A HN 0.478 nan 8.150 nan 0.000 0.443 28 G N -0.657 108.132 108.800 -0.018 0.000 3.452 28 G HA2 0.427 4.385 3.960 -0.003 0.000 0.258 28 G HA3 0.427 4.385 3.960 -0.003 0.000 0.258 28 G C -0.159 174.727 174.900 -0.023 0.000 1.305 28 G CA -0.192 44.899 45.100 -0.015 0.000 1.514 28 G HN 0.362 nan 8.290 nan 0.000 0.593 29 L N 1.839 123.042 121.223 -0.034 0.000 2.345 29 L HA 0.569 4.907 4.340 -0.003 0.000 0.274 29 L C -0.255 176.573 176.870 -0.069 0.000 0.999 29 L CA -0.394 54.412 54.840 -0.056 0.000 0.849 29 L CB 1.539 43.554 42.059 -0.073 0.000 1.220 29 L HN 0.292 nan 8.230 nan 0.000 0.422 30 S N 0.687 116.351 115.700 -0.061 0.000 2.740 30 S HA 0.410 4.878 4.470 -0.003 0.000 0.300 30 S C 0.519 175.076 174.600 -0.073 0.000 1.147 30 S CA -0.688 57.482 58.200 -0.050 0.000 0.871 30 S CB 1.466 64.682 63.200 0.027 0.000 1.173 30 S HN 0.661 nan 8.310 nan 0.000 0.510 31 H N -0.260 118.828 119.070 0.031 0.000 2.495 31 H HA 0.234 4.795 4.556 0.008 0.000 0.287 31 H C 2.058 177.412 175.328 0.043 0.000 1.033 31 H CA 1.213 57.290 56.048 0.049 0.000 1.307 31 H CB 0.031 29.831 29.762 0.062 0.000 1.401 31 H HN 0.406 nan 8.280 nan 0.000 0.555 32 R N -0.085 120.498 120.500 0.139 0.000 2.062 32 R HA -0.082 4.256 4.340 -0.003 0.000 0.229 32 R C 2.518 178.852 176.300 0.057 0.000 1.128 32 R CA 1.737 57.890 56.100 0.087 0.000 0.960 32 R CB -0.658 29.681 30.300 0.065 0.000 0.855 32 R HN 0.522 nan 8.270 nan 0.000 0.432 33 T N -1.521 113.054 114.554 0.035 0.000 2.684 33 T HA -0.149 4.199 4.350 -0.003 0.000 0.267 33 T C 1.946 176.655 174.700 0.015 0.000 1.036 33 T CA 1.756 63.865 62.100 0.015 0.000 1.148 33 T CB -0.810 68.055 68.868 -0.004 0.000 0.863 33 T HN -0.014 nan 8.240 nan 0.000 0.436 34 V N 2.470 122.390 119.914 0.010 0.000 2.307 34 V HA -0.032 4.085 4.120 -0.003 0.000 0.245 34 V C 3.304 179.428 176.094 0.049 0.000 1.045 34 V CA 1.519 63.827 62.300 0.013 0.000 1.024 34 V CB -1.578 30.239 31.823 -0.009 0.000 0.651 34 V HN 0.701 nan 8.190 nan 0.000 0.449 35 A N 0.226 123.092 122.820 0.077 0.000 1.883 35 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 35 A C 2.448 180.068 177.584 0.059 0.000 1.186 35 A CA 2.352 54.441 52.037 0.085 0.000 0.624 35 A CB -0.933 18.125 19.000 0.096 0.000 0.822 35 A HN 0.571 nan 8.150 nan 0.000 0.444 36 A N -0.270 122.578 122.820 0.047 0.000 1.841 36 A HA -0.212 4.106 4.320 -0.003 0.000 0.216 36 A C 1.989 179.591 177.584 0.030 0.000 1.199 36 A CA 2.367 54.425 52.037 0.035 0.000 0.621 36 A CB -0.778 18.239 19.000 0.029 0.000 0.835 36 A HN 0.543 nan 8.150 nan 0.000 0.445 37 E N 0.195 120.410 120.200 0.025 0.000 2.065 37 E HA -0.164 4.184 4.350 -0.003 0.000 0.201 37 E C 1.910 178.525 176.600 0.025 0.000 1.016 37 E CA 2.093 58.505 56.400 0.020 0.000 0.818 37 E CB -0.569 29.137 29.700 0.011 0.000 0.749 37 E HN 0.492 nan 8.360 nan 0.000 0.453 38 A N 0.180 123.020 122.820 0.033 0.000 2.168 38 A HA -0.043 4.275 4.320 -0.003 0.000 0.215 38 A C 0.523 178.133 177.584 0.044 0.000 1.152 38 A CA 1.116 53.178 52.037 0.041 0.000 0.716 38 A CB -0.509 18.525 19.000 0.057 0.000 0.794 38 A HN 0.447 nan 8.150 nan 0.000 0.465 39 D N -1.720 118.705 120.400 0.042 0.000 2.812 39 D HA -0.115 4.523 4.640 -0.003 0.000 0.237 39 D C -0.587 175.742 176.300 0.048 0.000 1.162 39 D CA 0.992 55.016 54.000 0.040 0.000 0.740 39 D CB -1.410 39.408 40.800 0.031 0.000 1.000 39 D HN 0.454 nan 8.370 nan 0.000 0.416 40 V N 1.544 121.494 119.914 0.060 0.000 3.114 40 V HA 0.703 4.821 4.120 -0.003 0.000 0.308 40 V C -2.123 174.014 176.094 0.071 0.000 1.168 40 V CA -1.850 60.493 62.300 0.071 0.000 1.015 40 V CB 2.267 34.150 31.823 0.099 0.000 1.050 40 V HN 0.144 nan 8.190 nan 0.000 0.433 41 P HA 0.108 nan 4.420 nan 0.000 0.265 41 P C 0.870 178.213 177.300 0.072 0.000 1.187 41 P CA 0.265 63.395 63.100 0.051 0.000 0.766 41 P CB 0.493 32.211 31.700 0.029 0.000 0.820 42 L N 2.697 123.957 121.223 0.062 0.000 2.079 42 L HA -0.179 4.159 4.340 -0.003 0.000 0.210 42 L C 2.149 179.063 176.870 0.074 0.000 1.081 42 L CA 2.244 57.131 54.840 0.079 0.000 0.752 42 L CB -1.008 41.083 42.059 0.053 0.000 0.896 42 L HN 0.589 nan 8.230 nan 0.000 0.433 43 G N -1.050 107.774 108.800 0.041 0.000 2.476 43 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.218 43 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.218 43 G C 1.585 176.522 174.900 0.063 0.000 1.164 43 G CA 0.988 46.102 45.100 0.024 0.000 0.768 43 G HN 0.467 nan 8.290 nan 0.000 0.560 44 S N 0.334 116.084 115.700 0.083 0.000 2.353 44 S HA -0.218 4.250 4.470 -0.003 0.000 0.222 44 S C 2.738 177.492 174.600 0.255 0.000 1.035 44 S CA 2.305 60.594 58.200 0.149 0.000 1.025 44 S CB -0.819 62.493 63.200 0.186 0.000 0.902 44 S HN 0.775 nan 8.310 nan 0.000 0.440 45 T N 1.066 115.785 114.554 0.275 0.000 2.759 45 T HA -0.161 4.187 4.350 -0.003 0.000 0.269 45 T C 1.944 176.885 174.700 0.402 0.000 1.042 45 T CA 2.033 64.368 62.100 0.390 0.000 1.140 45 T CB -1.084 68.006 68.868 0.370 0.000 0.864 45 T HN 0.592 nan 8.240 nan 0.000 0.455 46 T N -1.862 112.823 114.554 0.219 0.000 2.978 46 T HA 0.034 4.382 4.350 -0.003 0.000 0.262 46 T C 1.754 176.495 174.700 0.069 0.000 1.063 46 T CA 0.702 62.850 62.100 0.081 0.000 1.140 46 T CB -0.919 67.888 68.868 -0.100 0.000 0.886 46 T HN 0.564 nan 8.240 nan 0.000 0.470 47 Y N 1.416 121.667 120.300 -0.082 0.000 2.224 47 Y HA -0.189 4.355 4.550 -0.009 0.000 0.289 47 Y C 2.622 178.358 175.900 -0.272 0.000 1.146 47 Y CA 1.698 59.677 58.100 -0.201 0.000 1.182 47 Y CB -0.157 38.120 38.460 -0.305 0.000 0.983 47 Y HN 0.275 nan 8.280 nan 0.000 0.524 48 H N -1.578 117.353 119.070 -0.232 0.000 2.465 48 H HA 0.133 4.688 4.556 -0.002 0.000 0.289 48 H C -0.520 174.229 175.328 -0.965 0.000 1.022 48 H CA 0.834 56.495 56.048 -0.645 0.000 1.340 48 H CB 0.020 29.451 29.762 -0.551 0.000 1.437 48 H HN 0.210 nan 8.280 nan 0.000 0.539 49 F N -0.275 119.757 119.950 0.137 0.000 2.771 49 F HA 0.426 4.948 4.527 -0.008 0.000 0.365 49 F C 1.004 176.901 175.800 0.162 0.000 1.169 49 F CA -0.512 57.561 58.000 0.121 0.000 1.093 49 F CB 1.206 40.281 39.000 0.125 0.000 1.363 49 F HN -0.056 nan 8.300 nan 0.000 0.496 50 A N 1.392 124.316 122.820 0.173 0.000 1.873 50 A HA -0.068 4.250 4.320 -0.003 0.000 0.218 50 A C 1.211 178.927 177.584 0.220 0.000 1.193 50 A CA 1.697 53.811 52.037 0.128 0.000 0.629 50 A CB -0.496 18.536 19.000 0.053 0.000 0.826 50 A HN 0.520 nan 8.150 nan 0.000 0.447 51 T N -0.740 113.949 114.554 0.224 0.000 2.929 51 T HA 0.506 4.854 4.350 -0.003 0.000 0.284 51 T C 1.140 175.947 174.700 0.178 0.000 1.014 51 T CA -0.585 61.637 62.100 0.204 0.000 1.051 51 T CB 1.487 70.425 68.868 0.115 0.000 1.028 51 T HN 0.193 nan 8.240 nan 0.000 0.485 52 L N 0.886 122.162 121.223 0.088 0.000 2.201 52 L HA -0.074 4.264 4.340 -0.003 0.000 0.212 52 L C 2.039 178.883 176.870 -0.044 0.000 1.105 52 L CA 1.077 55.874 54.840 -0.072 0.000 0.775 52 L CB -0.191 41.809 42.059 -0.098 0.000 0.913 52 L HN 0.637 nan 8.230 nan 0.000 0.440 53 D N 0.009 120.413 120.400 0.007 0.000 2.144 53 D HA -0.171 4.467 4.640 -0.003 0.000 0.200 53 D C 1.740 178.050 176.300 0.017 0.000 0.978 53 D CA 1.021 55.022 54.000 0.003 0.000 0.833 53 D CB -0.018 40.793 40.800 0.017 0.000 0.961 53 D HN 0.302 nan 8.370 nan 0.000 0.470 54 D N 0.176 120.617 120.400 0.069 0.000 2.144 54 D HA -0.123 4.515 4.640 -0.003 0.000 0.200 54 D C 2.162 178.515 176.300 0.089 0.000 0.978 54 D CA 0.307 54.388 54.000 0.134 0.000 0.833 54 D CB 0.015 40.956 40.800 0.236 0.000 0.961 54 D HN 0.176 nan 8.370 nan 0.000 0.470 55 L N 0.511 121.696 121.223 -0.064 0.000 2.044 55 L HA -0.091 4.247 4.340 -0.003 0.000 0.205 55 L C 2.081 178.768 176.870 -0.304 0.000 1.075 55 L CA 1.299 55.863 54.840 -0.459 0.000 0.747 55 L CB -0.481 41.308 42.059 -0.451 0.000 0.903 55 L HN -0.130 nan 8.230 nan 0.000 0.435 56 M N -0.991 118.511 119.600 -0.164 0.000 2.065 56 M HA -0.162 4.315 4.480 -0.003 0.000 0.259 56 M C 2.326 178.579 176.300 -0.077 0.000 1.069 56 M CA 1.688 56.920 55.300 -0.112 0.000 1.110 56 M CB -1.221 31.336 32.600 -0.072 0.000 1.328 56 M HN 0.142 nan 8.290 nan 0.000 0.405 57 V N 0.513 120.402 119.914 -0.042 0.000 2.324 57 V HA -0.302 3.816 4.120 -0.003 0.000 0.250 57 V C 2.645 178.735 176.094 -0.008 0.000 1.060 57 V CA 1.968 64.262 62.300 -0.009 0.000 1.042 57 V CB -1.480 30.354 31.823 0.018 0.000 0.650 57 V HN 0.533 nan 8.190 nan 0.000 0.450 58 A N -0.226 122.581 122.820 -0.022 0.000 1.902 58 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 58 A C 2.445 180.003 177.584 -0.045 0.000 1.181 58 A CA 2.032 54.067 52.037 -0.003 0.000 0.623 58 A CB -0.781 18.230 19.000 0.018 0.000 0.818 58 A HN 0.582 nan 8.150 nan 0.000 0.443 59 A N -0.043 122.717 122.820 -0.101 0.000 1.883 59 A HA -0.089 4.229 4.320 -0.003 0.000 0.217 59 A C 2.180 179.742 177.584 -0.037 0.000 1.186 59 A CA 1.616 53.604 52.037 -0.082 0.000 0.624 59 A CB -0.702 18.235 19.000 -0.105 0.000 0.822 59 A HN 0.483 nan 8.150 nan 0.000 0.444 60 L N -1.137 120.072 121.223 -0.024 0.000 2.046 60 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 60 L C 2.840 179.717 176.870 0.011 0.000 1.077 60 L CA 1.492 56.334 54.840 0.003 0.000 0.747 60 L CB -0.563 41.507 42.059 0.018 0.000 0.896 60 L HN 0.335 nan 8.230 nan 0.000 0.432 61 R N -0.114 120.393 120.500 0.012 0.000 2.105 61 R HA -0.242 4.096 4.340 -0.003 0.000 0.239 61 R C 2.296 178.606 176.300 0.016 0.000 1.135 61 R CA 1.769 57.882 56.100 0.021 0.000 0.967 61 R CB -0.363 29.952 30.300 0.026 0.000 0.861 61 R HN 0.507 nan 8.270 nan 0.000 0.442 62 Q N 0.355 120.158 119.800 0.006 0.000 2.119 62 Q HA -0.111 4.227 4.340 -0.003 0.000 0.201 62 Q C 1.938 177.935 176.000 -0.004 0.000 0.972 62 Q CA 1.546 57.350 55.803 0.002 0.000 0.847 62 Q CB -0.023 28.712 28.738 -0.006 0.000 0.903 62 Q HN 0.336 nan 8.270 nan 0.000 0.433 63 A N 0.879 123.692 122.820 -0.012 0.000 1.929 63 A HA -0.156 4.162 4.320 -0.003 0.000 0.216 63 A C 1.806 179.377 177.584 -0.022 0.000 1.176 63 A CA 1.317 53.335 52.037 -0.032 0.000 0.628 63 A CB -0.521 18.454 19.000 -0.042 0.000 0.816 63 A HN 0.427 nan 8.150 nan 0.000 0.444 64 N N 0.276 118.984 118.700 0.012 0.000 2.084 64 N HA -0.141 4.597 4.740 -0.003 0.000 0.190 64 N C 1.607 177.163 175.510 0.077 0.000 1.030 64 N CA 1.639 54.723 53.050 0.057 0.000 0.849 64 N CB -0.441 38.085 38.487 0.066 0.000 1.012 64 N HN 0.651 nan 8.380 nan 0.000 0.423 65 E N -0.149 120.075 120.200 0.041 0.000 2.153 65 E HA -0.071 4.277 4.350 -0.003 0.000 0.194 65 E C 1.954 178.562 176.600 0.012 0.000 0.988 65 E CA 0.849 57.266 56.400 0.029 0.000 0.811 65 E CB -0.204 29.506 29.700 0.017 0.000 0.746 65 E HN 0.401 nan 8.360 nan 0.000 0.466 66 G N 0.860 109.662 108.800 0.003 0.000 2.418 66 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.217 66 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.217 66 G C 1.337 176.216 174.900 -0.036 0.000 1.158 66 G CA 0.441 45.527 45.100 -0.023 0.000 0.771 66 G HN 0.236 nan 8.290 nan 0.000 0.545 67 F N 2.171 122.010 119.950 -0.185 0.000 2.187 67 F HA 0.267 4.792 4.527 -0.003 0.000 0.295 67 F C 2.734 178.467 175.800 -0.112 0.000 1.091 67 F CA 1.076 58.935 58.000 -0.234 0.000 1.308 67 F CB -0.191 38.616 39.000 -0.322 0.000 1.030 67 F HN 0.198 nan 8.300 nan 0.000 0.487 68 A N 0.168 123.014 122.820 0.043 0.000 2.186 68 A HA -0.180 4.138 4.320 -0.003 0.000 0.219 68 A C 2.249 179.773 177.584 -0.100 0.000 1.159 68 A CA 1.535 53.565 52.037 -0.011 0.000 0.680 68 A CB -0.840 18.198 19.000 0.063 0.000 0.787 68 A HN 0.494 nan 8.150 nan 0.000 0.467 69 R N -0.637 119.792 120.500 -0.119 0.000 2.080 69 R HA -0.034 4.304 4.340 -0.003 0.000 0.222 69 R C 2.175 178.397 176.300 -0.129 0.000 1.107 69 R CA 1.360 57.402 56.100 -0.097 0.000 0.980 69 R CB -0.281 29.979 30.300 -0.067 0.000 0.879 69 R HN 0.500 nan 8.270 nan 0.000 0.439 70 V N -0.757 119.027 119.914 -0.216 0.000 2.626 70 V HA -0.095 4.023 4.120 -0.003 0.000 0.252 70 V C 1.796 177.824 176.094 -0.110 0.000 1.067 70 V CA 1.506 63.710 62.300 -0.161 0.000 1.081 70 V CB -0.067 31.616 31.823 -0.233 0.000 0.686 70 V HN 0.076 nan 8.190 nan 0.000 0.468 71 V N 1.209 120.941 119.914 -0.303 0.000 2.427 71 V HA -0.071 4.047 4.120 -0.003 0.000 0.248 71 V C 3.086 179.159 176.094 -0.035 0.000 1.051 71 V CA 2.003 64.185 62.300 -0.196 0.000 1.048 71 V CB -1.237 30.443 31.823 -0.239 0.000 0.666 71 V HN 0.677 nan 8.190 nan 0.000 0.456 72 A N -0.132 122.657 122.820 -0.052 0.000 2.119 72 A HA 0.162 4.480 4.320 -0.003 0.000 0.217 72 A C 2.103 179.672 177.584 -0.025 0.000 1.153 72 A CA 1.292 53.314 52.037 -0.025 0.000 0.692 72 A CB -0.394 18.587 19.000 -0.032 0.000 0.799 72 A HN 0.554 nan 8.150 nan 0.000 0.458 73 A N -1.377 121.424 122.820 -0.032 0.000 2.302 73 A HA 0.183 4.501 4.320 -0.003 0.000 0.219 73 A C 0.543 177.977 177.584 -0.249 0.000 1.243 73 A CA 0.002 51.973 52.037 -0.111 0.000 0.856 73 A CB -0.318 18.609 19.000 -0.121 0.000 0.893 73 A HN 0.536 nan 8.150 nan 0.000 0.491 74 H N -0.862 118.176 119.070 -0.053 0.000 2.439 74 H HA 0.161 4.715 4.556 -0.004 0.000 0.228 74 H C -2.256 173.058 175.328 -0.025 0.000 1.423 74 H CA -1.165 54.861 56.048 -0.036 0.000 1.386 74 H CB 0.797 30.534 29.762 -0.041 0.000 1.641 74 H HN 0.223 nan 8.280 nan 0.000 0.508 75 P HA -0.112 nan 4.420 nan 0.000 0.219 75 P C 1.647 178.971 177.300 0.040 0.000 1.146 75 P CA 1.043 64.160 63.100 0.028 0.000 0.808 75 P CB 0.322 32.023 31.700 0.002 0.000 0.779 76 A N -0.323 122.529 122.820 0.053 0.000 2.024 76 A HA -0.188 4.130 4.320 -0.003 0.000 0.220 76 A C 2.013 179.630 177.584 0.055 0.000 1.164 76 A CA 1.170 53.239 52.037 0.053 0.000 0.643 76 A CB -1.525 17.516 19.000 0.068 0.000 0.806 76 A HN 0.086 nan 8.150 nan 0.000 0.451 77 L N 0.459 121.722 121.223 0.067 0.000 2.081 77 L HA -0.157 4.181 4.340 -0.003 0.000 0.212 77 L C 2.444 179.337 176.870 0.038 0.000 1.080 77 L CA 2.547 57.417 54.840 0.050 0.000 0.754 77 L CB -1.173 40.916 42.059 0.049 0.000 0.893 77 L HN 0.634 nan 8.230 nan 0.000 0.433 78 S N -2.751 112.970 115.700 0.034 0.000 2.557 78 S HA 0.058 4.526 4.470 -0.003 0.000 0.223 78 S C 0.506 175.119 174.600 0.021 0.000 0.969 78 S CA -0.569 57.646 58.200 0.026 0.000 0.927 78 S CB 0.082 63.295 63.200 0.022 0.000 0.806 78 S HN 0.273 nan 8.310 nan 0.000 0.489 79 D N 2.930 123.344 120.400 0.023 0.000 2.339 79 D HA 0.350 4.988 4.640 -0.003 0.000 0.241 79 D C -1.897 174.413 176.300 0.018 0.000 1.183 79 D CA -2.340 51.671 54.000 0.019 0.000 0.859 79 D CB 1.580 42.391 40.800 0.019 0.000 1.067 79 D HN -0.005 nan 8.370 nan 0.000 0.484 80 P HA -0.090 nan 4.420 nan 0.000 0.223 80 P C 0.548 177.855 177.300 0.012 0.000 1.144 80 P CA 0.794 63.901 63.100 0.013 0.000 0.783 80 P CB 0.392 32.098 31.700 0.010 0.000 0.771 81 E N -1.277 118.931 120.200 0.012 0.000 2.474 81 E HA 0.212 4.560 4.350 -0.003 0.000 0.195 81 E C 0.834 177.442 176.600 0.013 0.000 1.039 81 E CA -0.060 56.347 56.400 0.011 0.000 0.881 81 E CB 0.041 29.747 29.700 0.009 0.000 0.970 81 E HN 0.145 nan 8.360 nan 0.000 0.486 82 A N 1.129 123.959 122.820 0.017 0.000 2.269 82 A HA 0.246 4.564 4.320 -0.003 0.000 0.319 82 A C -0.226 177.371 177.584 0.021 0.000 1.110 82 A CA -0.562 51.488 52.037 0.021 0.000 0.847 82 A CB 0.632 19.649 19.000 0.028 0.000 1.161 82 A HN -0.113 nan 8.150 nan 0.000 0.497 83 D N 1.591 122.005 120.400 0.023 0.000 2.374 83 D HA 0.083 4.721 4.640 -0.003 0.000 0.240 83 D C 1.060 177.374 176.300 0.023 0.000 1.229 83 D CA -0.101 53.912 54.000 0.020 0.000 0.895 83 D CB 0.144 40.956 40.800 0.019 0.000 1.046 83 D HN 0.438 nan 8.370 nan 0.000 0.498 84 L N 3.248 124.484 121.223 0.021 0.000 1.989 84 L HA -0.237 4.101 4.340 -0.003 0.000 0.211 84 L C 2.076 178.958 176.870 0.021 0.000 1.071 84 L CA 1.951 56.805 54.840 0.023 0.000 0.749 84 L CB -0.527 41.544 42.059 0.022 0.000 0.890 84 L HN 0.494 nan 8.230 nan 0.000 0.431 85 S N -0.876 114.832 115.700 0.014 0.000 2.382 85 S HA -0.113 4.355 4.470 -0.003 0.000 0.228 85 S C 1.997 176.604 174.600 0.011 0.000 1.027 85 S CA 0.932 59.138 58.200 0.009 0.000 0.991 85 S CB -1.018 62.178 63.200 -0.005 0.000 0.823 85 S HN 0.518 nan 8.310 nan 0.000 0.469 86 G N 1.577 110.385 108.800 0.014 0.000 2.422 86 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.218 86 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.218 86 G C 1.545 176.462 174.900 0.029 0.000 1.146 86 G CA 0.713 45.826 45.100 0.021 0.000 0.769 86 G HN 0.459 nan 8.290 nan 0.000 0.547 87 E N 0.351 120.568 120.200 0.028 0.000 2.072 87 E HA 0.007 4.355 4.350 -0.003 0.000 0.191 87 E C 2.706 179.284 176.600 -0.038 0.000 0.985 87 E CA 0.395 56.807 56.400 0.019 0.000 0.801 87 E CB -0.286 29.437 29.700 0.039 0.000 0.750 87 E HN 0.432 nan 8.360 nan 0.000 0.452 88 L N 0.314 121.534 121.223 -0.004 0.000 2.093 88 L HA -0.106 4.232 4.340 -0.003 0.000 0.208 88 L C 2.441 179.328 176.870 0.028 0.000 1.085 88 L CA 1.037 55.882 54.840 0.007 0.000 0.755 88 L CB -0.401 41.685 42.059 0.045 0.000 0.904 88 L HN 0.042 nan 8.230 nan 0.000 0.435 89 A N -0.293 122.558 122.820 0.052 0.000 2.015 89 A HA -0.190 4.128 4.320 -0.003 0.000 0.219 89 A C 2.401 180.075 177.584 0.149 0.000 1.163 89 A CA 1.285 53.400 52.037 0.130 0.000 0.646 89 A CB -0.419 18.631 19.000 0.083 0.000 0.806 89 A HN 0.303 nan 8.150 nan 0.000 0.448 90 R N -0.644 119.887 120.500 0.051 0.000 2.075 90 R HA -0.023 4.315 4.340 -0.003 0.000 0.226 90 R C 1.956 178.215 176.300 -0.068 0.000 1.114 90 R CA 1.341 57.465 56.100 0.040 0.000 0.972 90 R CB -0.301 30.035 30.300 0.060 0.000 0.869 90 R HN 0.288 nan 8.270 nan 0.000 0.437 91 V N 1.490 121.252 119.914 -0.254 0.000 2.287 91 V HA -0.303 3.815 4.120 -0.003 0.000 0.248 91 V C 2.390 178.479 176.094 -0.010 0.000 1.053 91 V CA 1.803 63.916 62.300 -0.311 0.000 1.027 91 V CB -0.455 31.175 31.823 -0.322 0.000 0.646 91 V HN 0.354 nan 8.190 nan 0.000 0.447 92 L N 0.060 121.295 121.223 0.020 0.000 1.955 92 L HA -0.138 4.200 4.340 -0.003 0.000 0.213 92 L C 2.695 179.361 176.870 -0.339 0.000 1.072 92 L CA 2.138 56.943 54.840 -0.059 0.000 0.755 92 L CB -1.354 40.614 42.059 -0.151 0.000 0.888 92 L HN 0.485 nan 8.230 nan 0.000 0.432 93 G N -0.743 107.850 108.800 -0.346 0.000 2.517 93 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.222 93 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.222 93 G C 1.404 176.240 174.900 -0.106 0.000 1.109 93 G CA 1.134 46.078 45.100 -0.260 0.000 0.746 93 G HN 0.535 nan 8.290 nan 0.000 0.576 94 E N -0.470 119.732 120.200 0.003 0.000 2.204 94 E HA -0.100 4.248 4.350 -0.003 0.000 0.195 94 E C 2.055 178.734 176.600 0.132 0.000 0.990 94 E CA 1.395 57.846 56.400 0.084 0.000 0.821 94 E CB -0.186 29.595 29.700 0.135 0.000 0.750 94 E HN 0.804 nan 8.360 nan 0.000 0.477 95 W N -0.641 120.591 121.300 -0.112 0.000 2.968 95 W HA 0.165 4.823 4.660 -0.003 0.000 0.253 95 W C 0.957 177.391 176.519 -0.142 0.000 1.150 95 W CA -0.207 57.082 57.345 -0.093 0.000 1.463 95 W CB -0.312 29.119 29.460 -0.048 0.000 0.906 95 W HN -0.084 nan 8.180 nan 0.000 0.650 96 L N 2.083 122.713 121.223 -0.989 0.000 2.395 96 L HA 0.190 4.528 4.340 -0.003 0.000 0.218 96 L C 1.551 178.102 176.870 -0.532 0.000 1.130 96 L CA 0.832 55.025 54.840 -1.079 0.000 0.826 96 L CB -0.992 40.336 42.059 -1.218 0.000 0.941 96 L HN -0.058 nan 8.230 nan 0.000 0.451 97 G N -0.338 108.260 108.800 -0.338 0.000 2.432 97 G HA2 0.434 4.392 3.960 -0.003 0.000 0.257 97 G HA3 0.434 4.392 3.960 -0.003 0.000 0.257 97 G C 0.500 175.351 174.900 -0.082 0.000 1.238 97 G CA 0.348 45.373 45.100 -0.124 0.000 0.838 97 G HN 0.339 nan 8.290 nan 0.000 0.547 98 G N 2.484 111.255 108.800 -0.048 0.000 2.641 98 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.254 98 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.254 98 G C 0.289 175.163 174.900 -0.043 0.000 1.315 98 G CA 0.310 45.392 45.100 -0.030 0.000 0.907 98 G HN 1.421 nan 8.290 nan 0.000 0.572 99 D N -1.257 119.134 120.400 -0.015 0.000 2.764 99 D HA -0.173 4.465 4.640 -0.003 0.000 0.225 99 D C 1.214 177.501 176.300 -0.022 0.000 1.190 99 D CA 1.573 55.570 54.000 -0.004 0.000 0.612 99 D CB -0.300 40.515 40.800 0.025 0.000 1.024 99 D HN 0.746 nan 8.370 nan 0.000 0.411 100 R N 0.398 120.875 120.500 -0.039 0.000 4.559 100 R HA 0.174 4.512 4.340 -0.003 0.000 0.177 100 R C 0.784 177.072 176.300 -0.020 0.000 1.875 100 R CA 0.965 57.034 56.100 -0.051 0.000 1.509 100 R CB -0.693 29.574 30.300 -0.056 0.000 1.395 100 R HN 0.415 nan 8.270 nan 0.000 0.830 101 T N -4.867 109.686 114.554 -0.002 0.000 3.601 101 T HA 0.165 4.513 4.350 -0.003 0.000 0.242 101 T C 1.576 176.295 174.700 0.032 0.000 0.958 101 T CA 0.213 62.321 62.100 0.013 0.000 1.120 101 T CB -0.479 68.397 68.868 0.013 0.000 1.154 101 T HN 0.147 nan 8.240 nan 0.000 0.375 102 G N 0.819 109.645 108.800 0.043 0.000 2.623 102 G HA2 0.208 4.166 3.960 -0.003 0.000 0.214 102 G HA3 0.208 4.166 3.960 -0.003 0.000 0.214 102 G C 1.412 176.379 174.900 0.112 0.000 1.138 102 G CA 0.813 45.953 45.100 0.068 0.000 0.794 102 G HN 0.425 nan 8.290 nan 0.000 0.535 103 V N 0.406 120.375 119.914 0.093 0.000 2.323 103 V HA -0.092 4.026 4.120 -0.003 0.000 0.244 103 V C 2.683 178.842 176.094 0.109 0.000 1.041 103 V CA 1.799 64.169 62.300 0.117 0.000 1.025 103 V CB 0.010 31.781 31.823 -0.086 0.000 0.656 103 V HN 0.339 nan 8.190 nan 0.000 0.451 104 E N 0.176 120.402 120.200 0.044 0.000 2.153 104 E HA -0.186 4.162 4.350 -0.003 0.000 0.194 104 E C 2.118 178.800 176.600 0.137 0.000 0.988 104 E CA 1.223 57.666 56.400 0.071 0.000 0.811 104 E CB -0.095 29.625 29.700 0.032 0.000 0.746 104 E HN 0.551 nan 8.360 nan 0.000 0.466 105 L N 0.248 121.542 121.223 0.118 0.000 2.156 105 L HA -0.102 4.236 4.340 -0.003 0.000 0.208 105 L C 2.304 179.257 176.870 0.139 0.000 1.095 105 L CA 0.858 55.762 54.840 0.107 0.000 0.770 105 L CB -0.200 41.903 42.059 0.073 0.000 0.914 105 L HN 0.065 nan 8.230 nan 0.000 0.439 106 E N -0.840 119.482 120.200 0.202 0.000 2.150 106 E HA -0.244 4.104 4.350 -0.003 0.000 0.193 106 E C 1.799 178.569 176.600 0.283 0.000 0.985 106 E CA 1.134 57.664 56.400 0.216 0.000 0.814 106 E CB -0.015 29.853 29.700 0.280 0.000 0.752 106 E HN 0.422 nan 8.360 nan 0.000 0.466 107 Y N 1.458 121.895 120.300 0.229 0.000 2.420 107 Y HA 0.025 4.574 4.550 -0.002 0.000 0.292 107 Y C 1.336 177.349 175.900 0.188 0.000 1.119 107 Y CA 0.769 59.022 58.100 0.255 0.000 1.229 107 Y CB 0.502 39.086 38.460 0.207 0.000 1.026 107 Y HN -0.158 nan 8.280 nan 0.000 0.554 108 E N 0.763 121.050 120.200 0.145 0.000 2.594 108 E HA 0.173 4.521 4.350 -0.003 0.000 0.300 108 E C 0.101 176.701 176.600 -0.000 0.000 1.568 108 E CA 0.453 56.872 56.400 0.032 0.000 1.811 108 E CB -0.683 29.060 29.700 0.072 0.000 1.458 108 E HN 0.616 nan 8.360 nan 0.000 0.470 109 L N -2.106 119.103 121.223 -0.023 0.000 4.413 109 L HA 0.105 4.443 4.340 -0.003 0.000 0.460 109 L C 1.105 177.968 176.870 -0.012 0.000 0.873 109 L CA -0.327 54.502 54.840 -0.018 0.000 1.906 109 L CB -0.784 41.283 42.059 0.015 0.000 2.273 109 L HN 0.053 nan 8.230 nan 0.000 0.603 110 Y N 1.633 121.851 120.300 -0.137 0.000 2.200 110 Y HA 0.144 4.692 4.550 -0.004 0.000 0.290 110 Y C 1.843 177.638 175.900 -0.174 0.000 1.137 110 Y CA 2.223 60.241 58.100 -0.138 0.000 1.163 110 Y CB -0.262 38.104 38.460 -0.157 0.000 0.988 110 Y HN 0.217 nan 8.280 nan 0.000 0.518 111 L N 0.241 121.152 121.223 -0.521 0.000 1.973 111 L HA -0.126 4.212 4.340 -0.003 0.000 0.208 111 L C 2.900 179.584 176.870 -0.310 0.000 1.073 111 L CA 1.245 55.752 54.840 -0.556 0.000 0.746 111 L CB -1.388 40.396 42.059 -0.458 0.000 0.891 111 L HN 0.266 nan 8.230 nan 0.000 0.433 112 A N 0.367 123.068 122.820 -0.199 0.000 1.929 112 A HA -0.347 3.971 4.320 -0.003 0.000 0.221 112 A C 2.498 180.011 177.584 -0.118 0.000 1.211 112 A CA 2.564 54.526 52.037 -0.125 0.000 0.657 112 A CB -0.994 17.957 19.000 -0.082 0.000 0.827 112 A HN 0.495 nan 8.150 nan 0.000 0.462 113 A N -0.564 122.185 122.820 -0.120 0.000 1.858 113 A HA -0.069 4.249 4.320 -0.003 0.000 0.216 113 A C 2.186 179.703 177.584 -0.112 0.000 1.190 113 A CA 1.574 53.559 52.037 -0.087 0.000 0.617 113 A CB -0.727 18.249 19.000 -0.041 0.000 0.827 113 A HN 0.513 nan 8.150 nan 0.000 0.443 114 L N -0.110 120.996 121.223 -0.196 0.000 2.051 114 L HA -0.257 4.081 4.340 -0.003 0.000 0.214 114 L C 2.515 179.307 176.870 -0.130 0.000 1.076 114 L CA 1.984 56.707 54.840 -0.195 0.000 0.758 114 L CB -0.511 41.343 42.059 -0.342 0.000 0.890 114 L HN 0.587 nan 8.230 nan 0.000 0.433 115 R N -0.101 120.324 120.500 -0.126 0.000 2.340 115 R HA 0.074 4.411 4.340 -0.003 0.000 0.215 115 R C 0.058 176.320 176.300 -0.063 0.000 1.017 115 R CA 0.018 56.067 56.100 -0.086 0.000 1.111 115 R CB -0.170 30.081 30.300 -0.082 0.000 1.049 115 R HN 0.087 nan 8.270 nan 0.000 0.490 116 R N 0.950 121.412 120.500 -0.062 0.000 2.343 116 R HA 0.308 4.646 4.340 -0.003 0.000 0.320 116 R C -2.026 174.253 176.300 -0.036 0.000 0.956 116 R CA -2.583 53.490 56.100 -0.044 0.000 0.836 116 R CB 1.560 31.835 30.300 -0.043 0.000 1.151 116 R HN -0.092 nan 8.270 nan 0.000 0.450 117 P HA -0.262 nan 4.420 nan 0.000 0.217 117 P C 0.272 177.562 177.300 -0.017 0.000 1.158 117 P CA 1.748 64.835 63.100 -0.021 0.000 0.887 117 P CB 0.350 32.040 31.700 -0.016 0.000 0.792 118 A N -2.484 120.327 122.820 -0.014 0.000 2.308 118 A HA 0.180 4.498 4.320 -0.003 0.000 0.217 118 A C 1.808 179.387 177.584 -0.009 0.000 1.216 118 A CA 0.199 52.231 52.037 -0.009 0.000 0.864 118 A CB -0.812 18.185 19.000 -0.004 0.000 0.902 118 A HN 0.104 nan 8.150 nan 0.000 0.499 119 L N -1.725 119.488 121.223 -0.016 0.000 2.316 119 L HA 0.131 4.469 4.340 -0.003 0.000 0.207 119 L C 2.464 179.327 176.870 -0.012 0.000 1.070 119 L CA 0.459 55.290 54.840 -0.015 0.000 0.820 119 L CB -0.353 41.690 42.059 -0.026 0.000 0.992 119 L HN 0.435 nan 8.230 nan 0.000 0.466 120 R N 1.227 121.713 120.500 -0.024 0.000 2.119 120 R HA -0.178 4.160 4.340 -0.003 0.000 0.246 120 R C -0.457 175.839 176.300 -0.006 0.000 1.146 120 R CA 2.115 58.199 56.100 -0.026 0.000 0.962 120 R CB -1.145 29.131 30.300 -0.039 0.000 0.863 120 R HN 0.234 nan 8.270 nan 0.000 0.442 121 P HA -0.115 nan 4.420 nan 0.000 0.218 121 P C 1.151 178.453 177.300 0.002 0.000 1.148 121 P CA 1.337 64.432 63.100 -0.009 0.000 0.822 121 P CB 0.034 31.729 31.700 -0.010 0.000 0.784 122 V N -0.201 119.723 119.914 0.016 0.000 3.174 122 V HA 0.077 4.195 4.120 -0.003 0.000 0.254 122 V C 2.745 178.882 176.094 0.072 0.000 1.120 122 V CA 1.255 63.574 62.300 0.032 0.000 1.114 122 V CB -1.324 30.516 31.823 0.027 0.000 0.756 122 V HN 0.064 nan 8.190 nan 0.000 0.467 123 A N 0.305 123.180 122.820 0.091 0.000 2.066 123 A HA 0.194 4.512 4.320 -0.003 0.000 0.218 123 A C 2.027 179.830 177.584 0.364 0.000 1.157 123 A CA 1.573 53.732 52.037 0.202 0.000 0.670 123 A CB -0.235 18.829 19.000 0.108 0.000 0.804 123 A HN 0.577 nan 8.150 nan 0.000 0.453 124 A N -1.239 121.686 122.820 0.174 0.000 2.503 124 A HA 0.324 4.642 4.320 -0.003 0.000 0.263 124 A C 1.364 178.820 177.584 -0.213 0.000 1.258 124 A CA 0.094 52.155 52.037 0.040 0.000 0.936 124 A CB -0.075 18.907 19.000 -0.031 0.000 1.070 124 A HN 0.260 nan 8.150 nan 0.000 0.522 125 E N 0.453 120.622 120.200 -0.052 0.000 2.209 125 E HA -0.200 4.148 4.350 -0.003 0.000 0.196 125 E C 1.763 178.307 176.600 -0.093 0.000 0.993 125 E CA 1.426 57.786 56.400 -0.067 0.000 0.819 125 E CB -0.282 29.426 29.700 0.014 0.000 0.745 125 E HN 0.979 nan 8.360 nan 0.000 0.477 126 W N 0.530 121.796 121.300 -0.056 0.000 2.342 126 W HA -0.101 4.556 4.660 -0.004 0.000 0.297 126 W C 1.704 178.205 176.519 -0.031 0.000 1.213 126 W CA 1.169 58.461 57.345 -0.088 0.000 1.251 126 W CB -1.008 28.197 29.460 -0.426 0.000 1.136 126 W HN 0.002 nan 8.180 nan 0.000 0.526 127 A N 1.099 123.057 122.820 -1.437 0.000 2.067 127 A HA -0.146 4.172 4.320 -0.003 0.000 0.219 127 A C 2.044 179.321 177.584 -0.512 0.000 1.158 127 A CA 1.491 52.705 52.037 -1.371 0.000 0.661 127 A CB -0.516 17.602 19.000 -1.470 0.000 0.801 127 A HN 0.216 nan 8.150 nan 0.000 0.452 128 E N -0.205 119.797 120.200 -0.330 0.000 2.046 128 E HA -0.098 4.250 4.350 -0.003 0.000 0.190 128 E C 2.224 178.778 176.600 -0.077 0.000 0.982 128 E CA 1.201 57.504 56.400 -0.161 0.000 0.800 128 E CB -0.719 28.915 29.700 -0.109 0.000 0.756 128 E HN 0.539 nan 8.360 nan 0.000 0.449 129 G N 0.987 109.772 108.800 -0.024 0.000 2.404 129 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.215 129 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.215 129 G C 1.859 176.794 174.900 0.059 0.000 1.174 129 G CA 0.936 46.060 45.100 0.040 0.000 0.780 129 G HN 0.159 nan 8.290 nan 0.000 0.537 130 V N 1.680 121.656 119.914 0.104 0.000 2.261 130 V HA -0.074 4.044 4.120 -0.003 0.000 0.246 130 V C 3.192 179.317 176.094 0.052 0.000 1.047 130 V CA 2.107 64.493 62.300 0.143 0.000 1.015 130 V CB -1.214 30.798 31.823 0.314 0.000 0.642 130 V HN 0.432 nan 8.190 nan 0.000 0.446 131 G N -0.340 108.442 108.800 -0.030 0.000 2.469 131 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.219 131 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.219 131 G C 1.755 176.644 174.900 -0.018 0.000 1.150 131 G CA 1.234 46.308 45.100 -0.043 0.000 0.763 131 G HN 0.637 nan 8.290 nan 0.000 0.561 132 A N 0.250 123.059 122.820 -0.018 0.000 1.933 132 A HA 0.112 4.430 4.320 -0.003 0.000 0.218 132 A C 2.382 179.970 177.584 0.007 0.000 1.175 132 A CA 1.473 53.505 52.037 -0.008 0.000 0.628 132 A CB -0.361 18.635 19.000 -0.008 0.000 0.814 132 A HN 0.431 nan 8.150 nan 0.000 0.444 133 L N -0.669 120.566 121.223 0.020 0.000 2.072 133 L HA -0.057 4.281 4.340 -0.003 0.000 0.205 133 L C 2.238 179.124 176.870 0.028 0.000 1.079 133 L CA 1.185 56.042 54.840 0.028 0.000 0.752 133 L CB -0.168 41.916 42.059 0.042 0.000 0.906 133 L HN 0.399 nan 8.230 nan 0.000 0.436 134 L N -0.566 120.676 121.223 0.032 0.000 2.217 134 L HA -0.063 4.275 4.340 -0.003 0.000 0.211 134 L C 2.737 179.619 176.870 0.019 0.000 1.107 134 L CA 0.713 55.572 54.840 0.031 0.000 0.783 134 L CB -0.738 41.346 42.059 0.041 0.000 0.919 134 L HN 0.288 nan 8.230 nan 0.000 0.442 135 A N 0.330 123.157 122.820 0.012 0.000 1.898 135 A HA -0.069 4.249 4.320 -0.003 0.000 0.216 135 A C 2.519 180.108 177.584 0.007 0.000 1.181 135 A CA 1.527 53.568 52.037 0.006 0.000 0.620 135 A CB -0.523 18.477 19.000 -0.001 0.000 0.819 135 A HN 0.353 nan 8.150 nan 0.000 0.442 136 A N -1.082 121.743 122.820 0.008 0.000 2.014 136 A HA -0.055 4.263 4.320 -0.003 0.000 0.218 136 A C 2.253 179.844 177.584 0.010 0.000 1.163 136 A CA 1.311 53.353 52.037 0.008 0.000 0.652 136 A CB -0.377 18.628 19.000 0.008 0.000 0.808 136 A HN 0.346 nan 8.150 nan 0.000 0.449 137 R N -0.278 120.230 120.500 0.014 0.000 2.075 137 R HA -0.052 4.286 4.340 -0.003 0.000 0.226 137 R C 1.951 178.259 176.300 0.013 0.000 1.114 137 R CA 2.153 58.262 56.100 0.015 0.000 0.972 137 R CB -0.391 29.921 30.300 0.020 0.000 0.869 137 R HN 0.694 nan 8.270 nan 0.000 0.437 138 T N -2.370 112.192 114.554 0.013 0.000 3.066 138 T HA 0.179 4.527 4.350 -0.003 0.000 0.176 138 T C -0.246 174.460 174.700 0.009 0.000 0.826 138 T CA 0.116 62.223 62.100 0.012 0.000 1.280 138 T CB 0.288 69.164 68.868 0.014 0.000 2.214 138 T HN 0.251 nan 8.240 nan 0.000 0.399 139 D N -0.193 120.212 120.400 0.009 0.000 2.648 139 D HA 0.444 5.082 4.640 -0.003 0.000 0.244 139 D C -2.630 173.673 176.300 0.005 0.000 1.244 139 D CA -1.562 52.441 54.000 0.006 0.000 0.772 139 D CB 1.211 42.014 40.800 0.006 0.000 1.379 139 D HN 0.029 nan 8.370 nan 0.000 0.428 140 P HA -0.226 nan 4.420 nan 0.000 0.217 140 P C 1.170 178.471 177.300 0.001 0.000 1.162 140 P CA 2.087 65.186 63.100 -0.000 0.000 0.901 140 P CB -0.017 31.682 31.700 -0.002 0.000 0.793 141 T N -1.383 113.173 114.554 0.003 0.000 2.746 141 T HA -0.125 4.223 4.350 -0.003 0.000 0.267 141 T C 1.766 176.472 174.700 0.009 0.000 1.039 141 T CA 2.002 64.106 62.100 0.005 0.000 1.142 141 T CB -1.232 67.639 68.868 0.006 0.000 0.866 141 T HN 0.211 nan 8.240 nan 0.000 0.444 142 T N 1.810 116.370 114.554 0.010 0.000 2.777 142 T HA 0.046 4.394 4.350 -0.003 0.000 0.266 142 T C 2.413 177.125 174.700 0.018 0.000 1.040 142 T CA 1.027 63.135 62.100 0.014 0.000 1.141 142 T CB -0.514 68.362 68.868 0.013 0.000 0.868 142 T HN 0.421 nan 8.240 nan 0.000 0.444 143 A N 2.111 124.940 122.820 0.015 0.000 1.865 143 A HA -0.179 4.139 4.320 -0.003 0.000 0.217 143 A C 2.371 179.964 177.584 0.016 0.000 1.191 143 A CA 1.631 53.678 52.037 0.017 0.000 0.623 143 A CB -0.533 18.471 19.000 0.007 0.000 0.826 143 A HN 0.438 nan 8.150 nan 0.000 0.444 144 R N -0.612 119.892 120.500 0.008 0.000 2.081 144 R HA -0.049 4.289 4.340 -0.003 0.000 0.235 144 R C 2.485 178.801 176.300 0.026 0.000 1.131 144 R CA 1.171 57.275 56.100 0.006 0.000 0.960 144 R CB -0.490 29.810 30.300 0.001 0.000 0.856 144 R HN 0.520 nan 8.270 nan 0.000 0.436 145 A N 1.201 124.037 122.820 0.027 0.000 1.902 145 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 145 A C 2.030 179.643 177.584 0.048 0.000 1.181 145 A CA 1.063 53.120 52.037 0.034 0.000 0.623 145 A CB -0.375 18.640 19.000 0.025 0.000 0.818 145 A HN 0.088 nan 8.150 nan 0.000 0.443 146 L N -0.359 120.894 121.223 0.050 0.000 2.017 146 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 146 L C 2.633 179.570 176.870 0.113 0.000 1.073 146 L CA 1.480 56.361 54.840 0.068 0.000 0.745 146 L CB -1.017 41.080 42.059 0.064 0.000 0.894 146 L HN 0.207 nan 8.230 nan 0.000 0.432 147 V N -0.383 119.598 119.914 0.112 0.000 2.392 147 V HA -0.305 3.813 4.120 -0.003 0.000 0.249 147 V C 2.682 178.900 176.094 0.207 0.000 1.059 147 V CA 1.516 63.918 62.300 0.171 0.000 1.051 147 V CB -0.925 30.914 31.823 0.027 0.000 0.658 147 V HN 0.521 nan 8.190 nan 0.000 0.455 148 A N 0.391 123.288 122.820 0.129 0.000 1.877 148 A HA -0.159 4.159 4.320 -0.003 0.000 0.216 148 A C 2.380 180.045 177.584 0.134 0.000 1.186 148 A CA 2.254 54.366 52.037 0.126 0.000 0.620 148 A CB -0.744 18.304 19.000 0.080 0.000 0.822 148 A HN 0.623 nan 8.150 nan 0.000 0.443 149 V N -2.508 117.469 119.914 0.106 0.000 2.515 149 V HA -0.138 3.980 4.120 -0.003 0.000 0.250 149 V C 2.161 178.318 176.094 0.106 0.000 1.058 149 V CA 1.434 63.786 62.300 0.087 0.000 1.064 149 V CB -1.051 30.797 31.823 0.041 0.000 0.675 149 V HN 0.254 nan 8.190 nan 0.000 0.461 150 L N 0.932 122.240 121.223 0.141 0.000 2.013 150 L HA -0.173 4.165 4.340 -0.003 0.000 0.212 150 L C 2.530 179.470 176.870 0.116 0.000 1.073 150 L CA 2.225 57.144 54.840 0.131 0.000 0.753 150 L CB -1.723 40.459 42.059 0.206 0.000 0.890 150 L HN 0.412 nan 8.230 nan 0.000 0.432 151 D N -0.692 119.843 120.400 0.226 0.000 2.117 151 D HA -0.130 4.508 4.640 -0.003 0.000 0.197 151 D C 2.073 178.486 176.300 0.188 0.000 0.987 151 D CA 1.447 55.607 54.000 0.266 0.000 0.829 151 D CB -0.017 40.999 40.800 0.359 0.000 0.961 151 D HN 0.390 nan 8.370 nan 0.000 0.460 152 G N 1.018 109.910 108.800 0.152 0.000 2.421 152 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.216 152 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.216 152 G C 1.865 176.825 174.900 0.099 0.000 1.171 152 G CA 0.327 45.500 45.100 0.122 0.000 0.775 152 G HN 0.269 nan 8.290 nan 0.000 0.543 153 I N 0.329 120.953 120.570 0.090 0.000 2.226 153 I HA -0.191 3.977 4.170 -0.003 0.000 0.245 153 I C 2.830 178.952 176.117 0.009 0.000 1.100 153 I CA 0.580 61.937 61.300 0.095 0.000 1.374 153 I CB -0.320 37.751 38.000 0.117 0.000 1.057 153 I HN 0.198 nan 8.210 nan 0.000 0.413 154 C N 0.556 119.808 119.300 -0.080 0.000 2.413 154 C HA -0.161 4.296 4.460 -0.003 0.000 0.276 154 C C 2.712 177.486 174.990 -0.361 0.000 1.248 154 C CA 0.520 59.353 59.018 -0.309 0.000 1.742 154 C CB -1.015 26.484 27.740 -0.403 0.000 2.017 154 C HN 0.408 nan 8.230 nan 0.000 0.481 155 L N 0.393 121.544 121.223 -0.120 0.000 1.955 155 L HA -0.239 4.098 4.340 -0.003 0.000 0.213 155 L C 2.719 179.576 176.870 -0.021 0.000 1.072 155 L CA 1.880 56.723 54.840 0.006 0.000 0.755 155 L CB -0.952 41.194 42.059 0.144 0.000 0.888 155 L HN 0.389 nan 8.230 nan 0.000 0.432 156 Q N -0.803 119.005 119.800 0.013 0.000 2.084 156 Q HA -0.309 4.029 4.340 -0.003 0.000 0.215 156 Q C 2.119 178.103 176.000 -0.026 0.000 1.020 156 Q CA 2.607 58.417 55.803 0.012 0.000 0.887 156 Q CB -0.785 27.981 28.738 0.047 0.000 0.975 156 Q HN 0.381 nan 8.270 nan 0.000 0.413 157 V N 1.162 121.047 119.914 -0.049 0.000 2.220 157 V HA -0.244 3.874 4.120 -0.003 0.000 0.242 157 V C 1.738 177.756 176.094 -0.126 0.000 1.041 157 V CA 1.592 63.843 62.300 -0.082 0.000 0.990 157 V CB -0.596 31.163 31.823 -0.106 0.000 0.634 157 V HN 0.374 nan 8.190 nan 0.000 0.452 158 L N 1.680 122.766 121.223 -0.229 0.000 2.869 158 L HA 0.121 4.459 4.340 -0.003 0.000 0.240 158 L C 0.511 177.357 176.870 -0.041 0.000 1.448 158 L CA 0.617 55.342 54.840 -0.191 0.000 1.158 158 L CB -0.607 41.222 42.059 -0.383 0.000 1.497 158 L HN 0.464 nan 8.230 nan 0.000 0.447 159 L N -0.498 120.711 121.223 -0.024 0.000 3.766 159 L HA 0.245 4.583 4.340 -0.003 0.000 0.370 159 L C -0.656 176.213 176.870 -0.000 0.000 1.320 159 L CA -0.041 54.810 54.840 0.017 0.000 1.098 159 L CB 0.617 42.700 42.059 0.039 0.000 1.405 159 L HN 0.310 nan 8.230 nan 0.000 0.608 160 T N -4.862 109.682 114.554 -0.017 0.000 2.774 160 T HA 0.109 4.457 4.350 -0.003 0.000 0.325 160 T C -0.501 174.182 174.700 -0.029 0.000 1.753 160 T CA -0.546 61.541 62.100 -0.021 0.000 1.024 160 T CB 0.890 69.743 68.868 -0.025 0.000 1.628 160 T HN -0.114 nan 8.240 nan 0.000 0.497 161 D N 1.364 121.748 120.400 -0.027 0.000 2.403 161 D HA 0.101 4.739 4.640 -0.003 0.000 0.260 161 D C 0.120 176.399 176.300 -0.036 0.000 1.243 161 D CA 0.366 54.349 54.000 -0.029 0.000 0.918 161 D CB -0.470 40.316 40.800 -0.024 0.000 0.939 161 D HN 0.528 nan 8.370 nan 0.000 0.507 162 T N 2.253 116.782 114.554 -0.041 0.000 2.738 162 T HA 0.231 4.579 4.350 -0.003 0.000 0.294 162 T C -2.062 172.614 174.700 -0.041 0.000 0.914 162 T CA -1.263 60.809 62.100 -0.048 0.000 1.052 162 T CB 1.393 70.228 68.868 -0.054 0.000 0.897 162 T HN 0.100 nan 8.240 nan 0.000 0.522 163 P HA 0.063 nan 4.420 nan 0.000 0.280 163 P C 0.439 177.762 177.300 0.038 0.000 1.278 163 P CA -0.524 62.570 63.100 -0.009 0.000 0.787 163 P CB 0.482 32.174 31.700 -0.013 0.000 1.163 164 Y N 0.692 120.937 120.300 -0.091 0.000 2.277 164 Y HA 0.001 4.549 4.550 -0.003 0.000 0.258 164 Y C 0.345 176.233 175.900 -0.020 0.000 1.056 164 Y CA 1.763 59.814 58.100 -0.081 0.000 1.057 164 Y CB -0.500 37.897 38.460 -0.105 0.000 1.018 164 Y HN 0.428 nan 8.280 nan 0.000 0.471 165 D N -0.045 120.083 120.400 -0.453 0.000 3.672 165 D HA -0.137 4.501 4.640 -0.003 0.000 0.216 165 D C 0.415 176.231 176.300 -0.807 0.000 1.119 165 D CA 0.713 54.448 54.000 -0.443 0.000 0.914 165 D CB -1.171 39.503 40.800 -0.209 0.000 0.685 165 D HN 0.670 nan 8.370 nan 0.000 0.326 166 E N 1.367 121.159 120.200 -0.679 0.000 2.072 166 E HA -0.198 4.150 4.350 -0.003 0.000 0.191 166 E C 1.562 178.026 176.600 -0.226 0.000 0.985 166 E CA 1.111 57.234 56.400 -0.462 0.000 0.801 166 E CB 0.178 29.821 29.700 -0.094 0.000 0.750 166 E HN 0.655 nan 8.360 nan 0.000 0.452 167 E N 0.389 120.505 120.200 -0.140 0.000 2.086 167 E HA -0.277 4.071 4.350 -0.003 0.000 0.200 167 E C 1.982 178.560 176.600 -0.036 0.000 1.012 167 E CA 1.524 57.886 56.400 -0.063 0.000 0.812 167 E CB -0.214 29.464 29.700 -0.037 0.000 0.743 167 E HN 0.299 nan 8.360 nan 0.000 0.453 168 Y N 0.442 120.642 120.300 -0.168 0.000 2.133 168 Y HA -0.137 4.411 4.550 -0.004 0.000 0.287 168 Y C 1.996 177.831 175.900 -0.109 0.000 1.134 168 Y CA 1.677 59.699 58.100 -0.130 0.000 1.133 168 Y CB -0.888 37.484 38.460 -0.146 0.000 0.987 168 Y HN 0.106 nan 8.280 nan 0.000 0.502 169 A N 1.215 123.803 122.820 -0.386 0.000 1.873 169 A HA -0.272 4.046 4.320 -0.003 0.000 0.218 169 A C 2.476 179.915 177.584 -0.241 0.000 1.193 169 A CA 2.206 54.020 52.037 -0.373 0.000 0.629 169 A CB -1.041 17.884 19.000 -0.124 0.000 0.826 169 A HN 0.573 nan 8.150 nan 0.000 0.447 170 R N -0.358 120.057 120.500 -0.142 0.000 2.105 170 R HA -0.227 4.111 4.340 -0.003 0.000 0.239 170 R C 2.168 178.408 176.300 -0.099 0.000 1.135 170 R CA 1.993 58.043 56.100 -0.083 0.000 0.967 170 R CB -0.238 30.034 30.300 -0.047 0.000 0.861 170 R HN 0.636 nan 8.270 nan 0.000 0.442 171 E N 0.376 120.500 120.200 -0.126 0.000 2.038 171 E HA -0.176 4.172 4.350 -0.003 0.000 0.195 171 E C 1.885 178.408 176.600 -0.128 0.000 1.000 171 E CA 2.185 58.525 56.400 -0.101 0.000 0.803 171 E CB -0.361 29.298 29.700 -0.069 0.000 0.750 171 E HN 0.256 nan 8.360 nan 0.000 0.448 172 V N -0.622 119.147 119.914 -0.241 0.000 2.548 172 V HA -0.104 4.014 4.120 -0.003 0.000 0.249 172 V C 2.367 178.388 176.094 -0.122 0.000 1.055 172 V CA 1.601 63.783 62.300 -0.197 0.000 1.065 172 V CB -0.608 31.024 31.823 -0.318 0.000 0.681 172 V HN 0.305 nan 8.190 nan 0.000 0.462 173 L N 0.641 121.792 121.223 -0.121 0.000 2.046 173 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 173 L C 2.876 179.725 176.870 -0.035 0.000 1.077 173 L CA 2.310 57.115 54.840 -0.057 0.000 0.747 173 L CB -1.076 40.960 42.059 -0.040 0.000 0.896 173 L HN 0.354 nan 8.230 nan 0.000 0.432 174 T N -0.701 113.829 114.554 -0.040 0.000 2.833 174 T HA -0.175 4.173 4.350 -0.003 0.000 0.269 174 T C 1.913 176.602 174.700 -0.018 0.000 1.054 174 T CA 1.111 63.197 62.100 -0.024 0.000 1.135 174 T CB -0.189 68.665 68.868 -0.024 0.000 0.869 174 T HN 0.310 nan 8.240 nan 0.000 0.466 175 R N 0.498 120.983 120.500 -0.025 0.000 2.237 175 R HA 0.098 4.436 4.340 -0.003 0.000 0.219 175 R C 2.062 178.357 176.300 -0.008 0.000 1.080 175 R CA 0.748 56.838 56.100 -0.015 0.000 0.995 175 R CB -0.338 29.952 30.300 -0.018 0.000 0.875 175 R HN 0.395 nan 8.270 nan 0.000 0.462 176 L N 0.231 121.449 121.223 -0.008 0.000 2.307 176 L HA 0.087 4.425 4.340 -0.003 0.000 0.211 176 L C 0.481 177.353 176.870 0.004 0.000 1.099 176 L CA 0.032 54.873 54.840 0.000 0.000 0.816 176 L CB 0.034 42.095 42.059 0.004 0.000 0.952 176 L HN 0.022 nan 8.230 nan 0.000 0.455 177 I N 1.285 121.857 120.570 0.002 0.000 2.452 177 I HA 0.105 4.273 4.170 -0.003 0.000 0.287 177 I C -1.916 174.204 176.117 0.004 0.000 1.079 177 I CA -1.321 59.982 61.300 0.005 0.000 1.387 177 I CB 0.120 38.123 38.000 0.006 0.000 1.404 177 I HN -0.160 nan 8.210 nan 0.000 0.522 178 P HA 0.357 nan 4.420 nan 0.000 0.274 178 P C -0.853 176.450 177.300 0.005 0.000 1.237 178 P CA -0.343 62.760 63.100 0.005 0.000 0.793 178 P CB 0.866 32.570 31.700 0.006 0.000 0.977 179 V N 0.000 119.916 119.914 0.004 0.000 2.409 179 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 179 V CA 0.000 62.302 62.300 0.004 0.000 1.235 179 V CB 0.000 31.825 31.823 0.003 0.000 1.184 179 V HN 0.000 nan 8.190 nan 0.000 0.556