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 3hth_1_B DATA FIRST_RESID 5 DATA SEQUENCE HDPERRQRII DAAIRVVGQK GIAGLSHRTV AAEADVPLGS TTYHFATLDD DATA SEQUENCE LMVAALRQAN EGFARVVAAH PALSDPEADL SGELARVLGE WLGGDRTGVE DATA SEQUENCE LEYELYLAAL RRPALRPVAA EWAEGVGALL AARTDPTTAR ALVAVLDGIC DATA SEQUENCE LQVLLTDTPY DEEYAREVLT RLI 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.412 175.328 0.140 0.000 0.993 5 H CA 0.000 56.109 56.048 0.101 0.000 1.023 5 H CB 0.000 29.797 29.762 0.058 0.000 1.292 6 D N 1.582 122.193 120.400 0.352 0.000 3.964 6 D HA 0.150 4.786 4.640 -0.006 0.000 0.269 6 D C -2.055 174.307 176.300 0.102 0.000 1.500 6 D CA -0.948 53.213 54.000 0.267 0.000 0.770 6 D CB 0.054 41.069 40.800 0.359 0.000 1.356 6 D HN 0.365 nan 8.370 nan 0.000 0.755 7 P HA -0.233 nan 4.420 nan 0.000 0.225 7 P C 1.142 178.440 177.300 -0.004 0.000 1.154 7 P CA 1.467 64.576 63.100 0.016 0.000 0.885 7 P CB 0.380 32.087 31.700 0.011 0.000 0.785 8 E N -1.717 118.491 120.200 0.013 0.000 2.127 8 E HA -0.090 4.256 4.350 -0.006 0.000 0.191 8 E C 2.207 178.812 176.600 0.008 0.000 0.964 8 E CA 0.201 56.609 56.400 0.012 0.000 0.832 8 E CB -0.050 29.665 29.700 0.026 0.000 0.790 8 E HN -0.067 nan 8.360 nan 0.000 0.465 9 R N 1.088 121.596 120.500 0.014 0.000 2.105 9 R HA -0.155 4.181 4.340 -0.006 0.000 0.239 9 R C 2.406 178.676 176.300 -0.051 0.000 1.135 9 R CA 1.792 57.904 56.100 0.021 0.000 0.967 9 R CB -0.147 30.206 30.300 0.089 0.000 0.861 9 R HN -0.015 nan 8.270 nan 0.000 0.442 10 R N -0.422 119.939 120.500 -0.231 0.000 2.066 10 R HA -0.177 4.159 4.340 -0.006 0.000 0.232 10 R C 2.204 178.513 176.300 0.015 0.000 1.131 10 R CA 1.864 57.792 56.100 -0.287 0.000 0.955 10 R CB -0.244 29.782 30.300 -0.456 0.000 0.851 10 R HN 0.165 nan 8.270 nan 0.000 0.432 11 Q N 0.633 120.436 119.800 0.005 0.000 2.084 11 Q HA -0.128 4.208 4.340 -0.006 0.000 0.202 11 Q C 1.980 178.005 176.000 0.041 0.000 0.978 11 Q CA 1.828 57.652 55.803 0.036 0.000 0.844 11 Q CB -0.072 28.678 28.738 0.021 0.000 0.898 11 Q HN 0.289 nan 8.270 nan 0.000 0.426 12 R N -0.257 120.266 120.500 0.037 0.000 2.083 12 R HA -0.119 4.217 4.340 -0.006 0.000 0.237 12 R C 2.413 178.745 176.300 0.054 0.000 1.137 12 R CA 1.628 57.753 56.100 0.041 0.000 0.951 12 R CB -0.664 29.662 30.300 0.043 0.000 0.851 12 R HN 0.381 nan 8.270 nan 0.000 0.434 13 I N 0.855 121.478 120.570 0.089 0.000 2.163 13 I HA -0.310 3.856 4.170 -0.006 0.000 0.243 13 I C 2.449 178.594 176.117 0.046 0.000 1.085 13 I CA 1.436 62.809 61.300 0.122 0.000 1.347 13 I CB -0.322 37.844 38.000 0.277 0.000 1.044 13 I HN 0.120 nan 8.210 nan 0.000 0.408 14 I N 0.583 121.175 120.570 0.037 0.000 2.142 14 I HA -0.314 3.852 4.170 -0.006 0.000 0.240 14 I C 2.168 178.258 176.117 -0.044 0.000 1.078 14 I CA 1.466 62.727 61.300 -0.065 0.000 1.343 14 I CB -0.657 37.328 38.000 -0.026 0.000 1.046 14 I HN 0.268 nan 8.210 nan 0.000 0.405 15 D N 1.299 121.695 120.400 -0.007 0.000 2.133 15 D HA -0.196 4.440 4.640 -0.006 0.000 0.195 15 D C 2.169 178.464 176.300 -0.008 0.000 0.997 15 D CA 1.738 55.736 54.000 -0.003 0.000 0.840 15 D CB -0.188 40.618 40.800 0.010 0.000 0.947 15 D HN 0.395 nan 8.370 nan 0.000 0.452 16 A N 0.738 123.557 122.820 -0.003 0.000 2.066 16 A HA 0.101 4.418 4.320 -0.006 0.000 0.218 16 A C 2.274 179.844 177.584 -0.023 0.000 1.157 16 A CA 1.633 53.669 52.037 -0.003 0.000 0.670 16 A CB -0.340 18.669 19.000 0.014 0.000 0.804 16 A HN 0.234 nan 8.150 nan 0.000 0.453 17 A N 0.200 122.989 122.820 -0.051 0.000 1.872 17 A HA -0.022 4.294 4.320 -0.006 0.000 0.214 17 A C 2.080 179.626 177.584 -0.063 0.000 1.187 17 A CA 1.372 53.358 52.037 -0.084 0.000 0.614 17 A CB -0.538 18.369 19.000 -0.155 0.000 0.826 17 A HN 0.451 nan 8.150 nan 0.000 0.442 18 I N -0.853 119.685 120.570 -0.053 0.000 2.226 18 I HA -0.279 3.888 4.170 -0.006 0.000 0.245 18 I C 2.828 178.933 176.117 -0.020 0.000 1.100 18 I CA 1.376 62.656 61.300 -0.034 0.000 1.374 18 I CB -0.324 37.662 38.000 -0.023 0.000 1.057 18 I HN 0.310 nan 8.210 nan 0.000 0.413 19 R N 0.049 120.540 120.500 -0.015 0.000 2.081 19 R HA -0.125 4.211 4.340 -0.006 0.000 0.235 19 R C 2.287 178.580 176.300 -0.011 0.000 1.131 19 R CA 1.299 57.395 56.100 -0.008 0.000 0.960 19 R CB -0.390 29.909 30.300 -0.002 0.000 0.856 19 R HN 0.227 nan 8.270 nan 0.000 0.436 20 V N 0.391 120.295 119.914 -0.017 0.000 2.358 20 V HA -0.202 3.914 4.120 -0.006 0.000 0.246 20 V C 2.328 178.410 176.094 -0.020 0.000 1.047 20 V CA 1.476 63.766 62.300 -0.017 0.000 1.035 20 V CB -0.276 31.533 31.823 -0.023 0.000 0.658 20 V HN 0.121 nan 8.190 nan 0.000 0.452 21 V N 0.972 120.871 119.914 -0.026 0.000 2.261 21 V HA -0.184 3.932 4.120 -0.006 0.000 0.246 21 V C 2.691 178.777 176.094 -0.013 0.000 1.047 21 V CA 2.291 64.578 62.300 -0.023 0.000 1.015 21 V CB -1.441 30.366 31.823 -0.027 0.000 0.642 21 V HN 0.603 nan 8.190 nan 0.000 0.446 22 G N -1.506 107.288 108.800 -0.011 0.000 2.450 22 G HA2 -0.316 3.640 3.960 -0.006 0.000 0.220 22 G HA3 -0.316 3.640 3.960 -0.006 0.000 0.220 22 G C 1.547 176.442 174.900 -0.009 0.000 1.130 22 G CA 1.074 46.169 45.100 -0.007 0.000 0.760 22 G HN 0.474 nan 8.290 nan 0.000 0.557 23 Q N -0.349 119.446 119.800 -0.009 0.000 2.107 23 Q HA 0.191 4.527 4.340 -0.006 0.000 0.195 23 Q C 2.099 178.094 176.000 -0.008 0.000 0.964 23 Q CA 1.150 56.949 55.803 -0.008 0.000 0.833 23 Q CB 0.117 28.851 28.738 -0.006 0.000 0.910 23 Q HN 0.283 nan 8.270 nan 0.000 0.465 24 K N -1.007 119.388 120.400 -0.009 0.000 2.358 24 K HA 0.400 4.716 4.320 -0.006 0.000 0.200 24 K C -0.264 176.330 176.600 -0.010 0.000 1.030 24 K CA 0.524 56.806 56.287 -0.008 0.000 1.097 24 K CB 1.291 33.787 32.500 -0.007 0.000 0.862 24 K HN 0.321 nan 8.250 nan 0.000 0.534 25 G N 1.018 109.811 108.800 -0.011 0.000 2.814 25 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.677 25 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.677 25 G C 0.702 175.593 174.900 -0.015 0.000 1.429 25 G CA -0.366 44.728 45.100 -0.011 0.000 0.868 25 G HN 0.095 nan 8.290 nan 0.000 0.553 26 I N 0.683 121.245 120.570 -0.015 0.000 2.479 26 I HA -0.322 3.844 4.170 -0.006 0.000 0.258 26 I C 2.983 179.088 176.117 -0.019 0.000 1.165 26 I CA 2.187 63.474 61.300 -0.020 0.000 1.422 26 I CB -0.554 37.436 38.000 -0.017 0.000 1.087 26 I HN 0.764 nan 8.210 nan 0.000 0.441 27 A N 0.471 123.283 122.820 -0.013 0.000 2.014 27 A HA 0.034 4.350 4.320 -0.006 0.000 0.218 27 A C 2.088 179.666 177.584 -0.010 0.000 1.163 27 A CA 1.371 53.402 52.037 -0.010 0.000 0.652 27 A CB -0.701 18.295 19.000 -0.007 0.000 0.808 27 A HN 0.455 nan 8.150 nan 0.000 0.449 28 G N -0.923 107.870 108.800 -0.012 0.000 3.591 28 G HA2 0.425 4.381 3.960 -0.006 0.000 0.282 28 G HA3 0.425 4.381 3.960 -0.006 0.000 0.282 28 G C -0.207 174.683 174.900 -0.017 0.000 1.238 28 G CA -0.134 44.960 45.100 -0.010 0.000 0.993 28 G HN 0.310 nan 8.290 nan 0.000 0.542 29 L N 2.422 123.629 121.223 -0.027 0.000 2.335 29 L HA 0.607 4.943 4.340 -0.006 0.000 0.268 29 L C 0.105 176.940 176.870 -0.058 0.000 1.037 29 L CA -0.580 54.231 54.840 -0.048 0.000 0.895 29 L CB 0.990 43.011 42.059 -0.064 0.000 1.266 29 L HN 0.103 nan 8.230 nan 0.000 0.439 30 S N 0.608 116.282 115.700 -0.044 0.000 2.671 30 S HA 0.446 4.912 4.470 -0.006 0.000 0.299 30 S C 0.857 175.438 174.600 -0.031 0.000 1.116 30 S CA -0.553 57.632 58.200 -0.025 0.000 0.912 30 S CB 1.024 64.246 63.200 0.037 0.000 1.130 30 S HN 0.608 nan 8.310 nan 0.000 0.501 31 H N 1.164 120.259 119.070 0.042 0.000 2.387 31 H HA -0.000 4.553 4.556 -0.005 0.000 0.299 31 H C 2.391 177.751 175.328 0.054 0.000 1.090 31 H CA 2.143 58.227 56.048 0.061 0.000 1.332 31 H CB 0.034 29.840 29.762 0.073 0.000 1.386 31 H HN 0.492 nan 8.280 nan 0.000 0.516 32 R N 0.149 120.744 120.500 0.157 0.000 2.096 32 R HA -0.089 4.247 4.340 -0.006 0.000 0.235 32 R C 2.067 178.408 176.300 0.068 0.000 1.127 32 R CA 1.770 57.929 56.100 0.099 0.000 0.968 32 R CB -1.535 28.808 30.300 0.072 0.000 0.861 32 R HN 0.516 nan 8.270 nan 0.000 0.440 33 T N -1.219 113.364 114.554 0.049 0.000 2.985 33 T HA 0.053 4.399 4.350 -0.006 0.000 0.266 33 T C 2.128 176.843 174.700 0.025 0.000 1.076 33 T CA 0.768 62.886 62.100 0.029 0.000 1.135 33 T CB -0.307 68.568 68.868 0.013 0.000 0.890 33 T HN -0.004 nan 8.240 nan 0.000 0.480 34 V N 1.864 121.793 119.914 0.025 0.000 2.453 34 V HA 0.073 4.189 4.120 -0.006 0.000 0.247 34 V C 3.244 179.374 176.094 0.060 0.000 1.048 34 V CA 1.332 63.646 62.300 0.023 0.000 1.049 34 V CB -1.265 30.558 31.823 -0.001 0.000 0.672 34 V HN 0.668 nan 8.190 nan 0.000 0.457 35 A N 0.207 123.079 122.820 0.086 0.000 1.877 35 A HA -0.142 4.174 4.320 -0.006 0.000 0.216 35 A C 2.424 180.047 177.584 0.066 0.000 1.186 35 A CA 2.209 54.303 52.037 0.095 0.000 0.620 35 A CB -0.788 18.275 19.000 0.105 0.000 0.822 35 A HN 0.545 nan 8.150 nan 0.000 0.443 36 A N -0.783 122.069 122.820 0.053 0.000 1.845 36 A HA -0.156 4.160 4.320 -0.006 0.000 0.215 36 A C 2.008 179.612 177.584 0.033 0.000 1.195 36 A CA 1.700 53.760 52.037 0.039 0.000 0.616 36 A CB -0.570 18.449 19.000 0.032 0.000 0.832 36 A HN 0.408 nan 8.150 nan 0.000 0.443 37 E N -0.209 120.008 120.200 0.028 0.000 2.209 37 E HA -0.134 4.212 4.350 -0.006 0.000 0.196 37 E C 2.062 178.678 176.600 0.027 0.000 0.993 37 E CA 1.179 57.592 56.400 0.022 0.000 0.819 37 E CB -0.279 29.429 29.700 0.013 0.000 0.745 37 E HN 0.545 nan 8.360 nan 0.000 0.477 38 A N 0.491 123.334 122.820 0.038 0.000 2.132 38 A HA -0.057 4.259 4.320 -0.006 0.000 0.213 38 A C 0.619 178.230 177.584 0.045 0.000 1.154 38 A CA 0.828 52.891 52.037 0.045 0.000 0.753 38 A CB 0.107 19.145 19.000 0.064 0.000 0.826 38 A HN 0.224 nan 8.150 nan 0.000 0.469 39 D N -1.158 119.268 120.400 0.044 0.000 2.699 39 D HA -0.119 4.517 4.640 -0.006 0.000 0.239 39 D C -0.117 176.211 176.300 0.047 0.000 1.136 39 D CA 0.903 54.927 54.000 0.040 0.000 0.668 39 D CB -1.731 39.088 40.800 0.031 0.000 1.060 39 D HN 0.944 nan 8.370 nan 0.000 0.429 40 V N -3.339 116.611 119.914 0.060 0.000 3.074 40 V HA 0.933 5.049 4.120 -0.006 0.000 0.314 40 V C -2.439 173.698 176.094 0.071 0.000 1.117 40 V CA -2.069 60.272 62.300 0.069 0.000 1.014 40 V CB 1.914 33.793 31.823 0.094 0.000 1.057 40 V HN -0.037 nan 8.190 nan 0.000 0.438 41 P HA 0.307 nan 4.420 nan 0.000 0.276 41 P C 1.009 178.356 177.300 0.077 0.000 1.230 41 P CA -0.294 62.840 63.100 0.057 0.000 0.776 41 P CB 0.986 32.707 31.700 0.036 0.000 0.888 42 L N 2.875 124.141 121.223 0.071 0.000 2.034 42 L HA -0.262 4.074 4.340 -0.006 0.000 0.217 42 L C 2.124 179.045 176.870 0.084 0.000 1.077 42 L CA 2.448 57.340 54.840 0.086 0.000 0.769 42 L CB -0.987 41.108 42.059 0.060 0.000 0.890 42 L HN 0.598 nan 8.230 nan 0.000 0.435 43 G N -1.705 107.126 108.800 0.051 0.000 2.462 43 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.220 43 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.220 43 G C 1.528 176.475 174.900 0.080 0.000 1.121 43 G CA 0.883 46.006 45.100 0.039 0.000 0.758 43 G HN 0.515 nan 8.290 nan 0.000 0.559 44 S N 0.383 116.146 115.700 0.106 0.000 2.406 44 S HA -0.128 4.338 4.470 -0.006 0.000 0.228 44 S C 2.672 177.454 174.600 0.304 0.000 1.020 44 S CA 1.780 60.090 58.200 0.183 0.000 0.965 44 S CB -0.422 62.893 63.200 0.191 0.000 0.798 44 S HN 0.729 nan 8.310 nan 0.000 0.488 45 T N 1.456 116.175 114.554 0.276 0.000 2.732 45 T HA -0.133 4.213 4.350 -0.006 0.000 0.261 45 T C 2.132 177.065 174.700 0.388 0.000 1.040 45 T CA 1.835 64.165 62.100 0.384 0.000 1.145 45 T CB -1.372 67.728 68.868 0.387 0.000 0.866 45 T HN 0.516 nan 8.240 nan 0.000 0.427 46 T N -1.296 113.384 114.554 0.210 0.000 2.962 46 T HA -0.094 4.252 4.350 -0.006 0.000 0.270 46 T C 1.746 176.471 174.700 0.042 0.000 1.088 46 T CA 1.004 63.111 62.100 0.011 0.000 1.127 46 T CB -0.868 67.901 68.868 -0.164 0.000 0.883 46 T HN 0.518 nan 8.240 nan 0.000 0.493 47 Y N 1.685 121.939 120.300 -0.077 0.000 2.184 47 Y HA -0.044 4.500 4.550 -0.010 0.000 0.290 47 Y C 2.585 178.302 175.900 -0.305 0.000 1.129 47 Y CA 1.422 59.397 58.100 -0.208 0.000 1.144 47 Y CB -0.405 37.873 38.460 -0.302 0.000 0.995 47 Y HN 0.299 nan 8.280 nan 0.000 0.513 48 H N -1.456 117.440 119.070 -0.291 0.000 2.470 48 H HA 0.089 4.643 4.556 -0.003 0.000 0.289 48 H C -0.398 174.307 175.328 -1.039 0.000 1.033 48 H CA 0.968 56.577 56.048 -0.732 0.000 1.331 48 H CB -0.063 29.248 29.762 -0.751 0.000 1.414 48 H HN 0.236 nan 8.280 nan 0.000 0.545 49 F N -0.375 119.658 119.950 0.138 0.000 2.810 49 F HA 0.424 4.949 4.527 -0.004 0.000 0.373 49 F C 1.014 176.923 175.800 0.183 0.000 1.174 49 F CA -0.537 57.538 58.000 0.125 0.000 1.141 49 F CB 1.094 40.166 39.000 0.119 0.000 1.420 49 F HN -0.082 nan 8.300 nan 0.000 0.518 50 A N 1.118 124.029 122.820 0.152 0.000 1.892 50 A HA -0.105 4.211 4.320 -0.006 0.000 0.218 50 A C 1.494 179.197 177.584 0.197 0.000 1.188 50 A CA 2.202 54.301 52.037 0.104 0.000 0.631 50 A CB -0.671 18.343 19.000 0.024 0.000 0.822 50 A HN 0.585 nan 8.150 nan 0.000 0.447 51 T N -4.373 110.309 114.554 0.213 0.000 2.952 51 T HA 0.574 4.921 4.350 -0.006 0.000 0.286 51 T C 0.940 175.753 174.700 0.189 0.000 1.024 51 T CA -0.480 61.739 62.100 0.199 0.000 1.029 51 T CB 1.281 70.216 68.868 0.112 0.000 1.094 51 T HN 0.109 nan 8.240 nan 0.000 0.515 52 L N 0.399 121.691 121.223 0.115 0.000 2.093 52 L HA -0.039 4.297 4.340 -0.006 0.000 0.208 52 L C 2.049 178.905 176.870 -0.024 0.000 1.085 52 L CA 1.457 56.286 54.840 -0.020 0.000 0.755 52 L CB -0.421 41.623 42.059 -0.025 0.000 0.904 52 L HN 0.744 nan 8.230 nan 0.000 0.435 53 D N -0.014 120.396 120.400 0.016 0.000 2.123 53 D HA -0.204 4.432 4.640 -0.006 0.000 0.196 53 D C 1.753 178.062 176.300 0.015 0.000 0.992 53 D CA 1.189 55.194 54.000 0.008 0.000 0.833 53 D CB -0.199 40.615 40.800 0.023 0.000 0.954 53 D HN 0.292 nan 8.370 nan 0.000 0.455 54 D N -0.006 120.435 120.400 0.069 0.000 2.104 54 D HA -0.136 4.500 4.640 -0.006 0.000 0.194 54 D C 2.124 178.448 176.300 0.040 0.000 0.994 54 D CA 0.434 54.516 54.000 0.136 0.000 0.830 54 D CB -0.340 40.619 40.800 0.266 0.000 0.959 54 D HN 0.137 nan 8.370 nan 0.000 0.452 55 L N 0.382 121.537 121.223 -0.115 0.000 2.083 55 L HA -0.058 4.278 4.340 -0.006 0.000 0.209 55 L C 2.234 178.886 176.870 -0.364 0.000 1.083 55 L CA 1.445 55.951 54.840 -0.555 0.000 0.752 55 L CB -0.509 41.267 42.059 -0.472 0.000 0.899 55 L HN -0.015 nan 8.230 nan 0.000 0.433 56 M N -2.194 117.294 119.600 -0.187 0.000 2.156 56 M HA -0.157 4.319 4.480 -0.006 0.000 0.264 56 M C 2.090 178.336 176.300 -0.090 0.000 1.067 56 M CA 1.235 56.459 55.300 -0.126 0.000 1.131 56 M CB -0.255 32.298 32.600 -0.078 0.000 1.368 56 M HN 0.107 nan 8.290 nan 0.000 0.416 57 V N 0.482 120.361 119.914 -0.058 0.000 2.332 57 V HA -0.269 3.847 4.120 -0.006 0.000 0.248 57 V C 2.583 178.665 176.094 -0.020 0.000 1.055 57 V CA 2.080 64.371 62.300 -0.016 0.000 1.038 57 V CB -1.143 30.691 31.823 0.019 0.000 0.651 57 V HN 0.518 nan 8.190 nan 0.000 0.450 58 A N -0.336 122.449 122.820 -0.059 0.000 1.929 58 A HA 0.009 4.325 4.320 -0.006 0.000 0.216 58 A C 2.406 179.946 177.584 -0.073 0.000 1.176 58 A CA 1.766 53.778 52.037 -0.042 0.000 0.628 58 A CB -0.638 18.329 19.000 -0.054 0.000 0.816 58 A HN 0.541 nan 8.150 nan 0.000 0.444 59 A N -0.195 122.546 122.820 -0.132 0.000 1.858 59 A HA -0.038 4.278 4.320 -0.006 0.000 0.216 59 A C 2.133 179.686 177.584 -0.052 0.000 1.190 59 A CA 1.741 53.718 52.037 -0.100 0.000 0.617 59 A CB -0.755 18.171 19.000 -0.124 0.000 0.827 59 A HN 0.720 nan 8.150 nan 0.000 0.443 60 L N -0.158 121.038 121.223 -0.044 0.000 2.042 60 L HA -0.135 4.201 4.340 -0.006 0.000 0.210 60 L C 2.404 179.272 176.870 -0.004 0.000 1.076 60 L CA 2.541 57.364 54.840 -0.029 0.000 0.749 60 L CB -0.710 41.342 42.059 -0.013 0.000 0.893 60 L HN 0.435 nan 8.230 nan 0.000 0.432 61 R N -0.602 119.905 120.500 0.012 0.000 2.117 61 R HA -0.245 4.091 4.340 -0.006 0.000 0.243 61 R C 2.441 178.764 176.300 0.037 0.000 1.143 61 R CA 2.121 58.243 56.100 0.037 0.000 0.968 61 R CB -0.401 29.922 30.300 0.038 0.000 0.863 61 R HN 0.691 nan 8.270 nan 0.000 0.444 62 Q N -1.063 118.748 119.800 0.019 0.000 2.187 62 Q HA -0.026 4.310 4.340 -0.006 0.000 0.199 62 Q C 1.846 177.862 176.000 0.025 0.000 0.957 62 Q CA 1.157 56.973 55.803 0.022 0.000 0.857 62 Q CB -0.067 28.676 28.738 0.009 0.000 0.929 62 Q HN 0.443 nan 8.270 nan 0.000 0.453 63 A N 1.154 123.979 122.820 0.007 0.000 1.933 63 A HA -0.211 4.105 4.320 -0.006 0.000 0.218 63 A C 1.723 179.321 177.584 0.023 0.000 1.175 63 A CA 1.585 53.621 52.037 -0.001 0.000 0.628 63 A CB -0.596 18.376 19.000 -0.046 0.000 0.814 63 A HN 0.439 nan 8.150 nan 0.000 0.444 64 N N 0.041 118.776 118.700 0.059 0.000 2.166 64 N HA -0.179 4.557 4.740 -0.006 0.000 0.186 64 N C 1.651 177.281 175.510 0.200 0.000 1.019 64 N CA 1.372 54.549 53.050 0.212 0.000 0.856 64 N CB -0.529 38.112 38.487 0.255 0.000 0.993 64 N HN 0.763 nan 8.380 nan 0.000 0.426 65 E N 0.459 120.725 120.200 0.110 0.000 2.169 65 E HA -0.192 4.154 4.350 -0.006 0.000 0.202 65 E C 1.766 178.408 176.600 0.071 0.000 1.016 65 E CA 1.525 57.970 56.400 0.074 0.000 0.817 65 E CB -0.326 29.402 29.700 0.047 0.000 0.736 65 E HN 0.414 nan 8.360 nan 0.000 0.462 66 G N -0.056 108.795 108.800 0.086 0.000 2.448 66 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.218 66 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.218 66 G C 1.259 176.207 174.900 0.079 0.000 1.135 66 G CA 0.434 45.576 45.100 0.070 0.000 0.784 66 G HN 0.361 nan 8.290 nan 0.000 0.543 67 F N 2.623 122.567 119.950 -0.010 0.000 2.102 67 F HA 0.044 4.567 4.527 -0.007 0.000 0.298 67 F C 2.732 178.483 175.800 -0.082 0.000 1.105 67 F CA 1.080 59.051 58.000 -0.049 0.000 1.239 67 F CB -0.536 38.514 39.000 0.084 0.000 0.991 67 F HN 0.223 nan 8.300 nan 0.000 0.474 68 A N 1.000 123.742 122.820 -0.129 0.000 1.884 68 A HA -0.273 4.044 4.320 -0.006 0.000 0.219 68 A C 2.409 179.863 177.584 -0.216 0.000 1.197 68 A CA 2.170 54.074 52.037 -0.223 0.000 0.637 68 A CB -0.958 17.994 19.000 -0.079 0.000 0.827 68 A HN 0.474 nan 8.150 nan 0.000 0.450 69 R N -0.878 119.553 120.500 -0.115 0.000 2.117 69 R HA -0.132 4.204 4.340 -0.006 0.000 0.243 69 R C 2.033 178.279 176.300 -0.091 0.000 1.143 69 R CA 1.581 57.635 56.100 -0.078 0.000 0.968 69 R CB -0.673 29.611 30.300 -0.027 0.000 0.863 69 R HN 0.440 nan 8.270 nan 0.000 0.444 70 V N 0.398 120.222 119.914 -0.151 0.000 2.427 70 V HA -0.184 3.932 4.120 -0.006 0.000 0.248 70 V C 2.295 178.296 176.094 -0.155 0.000 1.051 70 V CA 1.462 63.685 62.300 -0.129 0.000 1.048 70 V CB -0.224 31.469 31.823 -0.218 0.000 0.666 70 V HN 0.129 nan 8.190 nan 0.000 0.456 71 V N 0.273 119.955 119.914 -0.386 0.000 2.515 71 V HA -0.177 3.939 4.120 -0.006 0.000 0.250 71 V C 2.609 178.625 176.094 -0.130 0.000 1.058 71 V CA 1.712 63.816 62.300 -0.327 0.000 1.064 71 V CB -0.901 30.638 31.823 -0.474 0.000 0.675 71 V HN 0.553 nan 8.190 nan 0.000 0.461 72 A N -0.044 122.709 122.820 -0.113 0.000 1.968 72 A HA 0.054 4.370 4.320 -0.006 0.000 0.217 72 A C 2.289 179.852 177.584 -0.036 0.000 1.169 72 A CA 1.603 53.599 52.037 -0.067 0.000 0.638 72 A CB -0.453 18.507 19.000 -0.068 0.000 0.812 72 A HN 0.544 nan 8.150 nan 0.000 0.446 73 A N -1.253 121.569 122.820 0.003 0.000 2.169 73 A HA 0.138 4.454 4.320 -0.006 0.000 0.212 73 A C 0.472 177.924 177.584 -0.219 0.000 1.153 73 A CA 0.462 52.458 52.037 -0.068 0.000 0.756 73 A CB -0.363 18.607 19.000 -0.050 0.000 0.813 73 A HN 0.550 nan 8.150 nan 0.000 0.471 74 H N -0.821 118.206 119.070 -0.073 0.000 2.539 74 H HA 0.336 4.888 4.556 -0.007 0.000 0.247 74 H C -2.145 173.148 175.328 -0.059 0.000 1.363 74 H CA -1.982 54.032 56.048 -0.057 0.000 1.371 74 H CB 0.565 30.293 29.762 -0.057 0.000 1.438 74 H HN 0.152 nan 8.280 nan 0.000 0.523 75 P HA -0.203 nan 4.420 nan 0.000 0.220 75 P C 1.422 178.723 177.300 0.003 0.000 1.144 75 P CA 1.310 64.404 63.100 -0.010 0.000 0.800 75 P CB 0.356 32.039 31.700 -0.028 0.000 0.772 76 A N -0.737 122.096 122.820 0.022 0.000 2.019 76 A HA -0.155 4.161 4.320 -0.006 0.000 0.219 76 A C 2.049 179.642 177.584 0.016 0.000 1.164 76 A CA 1.230 53.280 52.037 0.022 0.000 0.644 76 A CB -1.522 17.502 19.000 0.039 0.000 0.805 76 A HN 0.179 nan 8.150 nan 0.000 0.449 77 L N -0.955 120.277 121.223 0.014 0.000 2.291 77 L HA -0.065 4.271 4.340 -0.006 0.000 0.214 77 L C 2.264 179.123 176.870 -0.019 0.000 1.120 77 L CA 1.212 56.048 54.840 -0.007 0.000 0.799 77 L CB -0.059 41.982 42.059 -0.031 0.000 0.925 77 L HN 0.284 nan 8.230 nan 0.000 0.446 78 S N -2.026 113.662 115.700 -0.020 0.000 2.502 78 S HA -0.001 4.465 4.470 -0.006 0.000 0.215 78 S C 0.445 175.035 174.600 -0.017 0.000 1.009 78 S CA -0.287 57.898 58.200 -0.024 0.000 0.908 78 S CB 0.021 63.203 63.200 -0.031 0.000 0.801 78 S HN 0.278 nan 8.310 nan 0.000 0.505 79 D N 3.582 123.976 120.400 -0.011 0.000 2.359 79 D HA 0.102 4.738 4.640 -0.006 0.000 0.250 79 D C -1.775 174.522 176.300 -0.006 0.000 1.264 79 D CA -2.025 51.970 54.000 -0.008 0.000 0.911 79 D CB 0.983 41.781 40.800 -0.004 0.000 1.056 79 D HN 0.109 nan 8.370 nan 0.000 0.499 80 P HA -0.059 nan 4.420 nan 0.000 0.274 80 P C 0.281 177.578 177.300 -0.004 0.000 1.370 80 P CA 0.375 63.471 63.100 -0.006 0.000 0.760 80 P CB 0.383 32.078 31.700 -0.008 0.000 1.308 81 E N -0.618 119.581 120.200 -0.002 0.000 2.562 81 E HA 0.340 4.686 4.350 -0.006 0.000 0.214 81 E C 0.261 176.862 176.600 0.002 0.000 0.979 81 E CA -0.255 56.145 56.400 -0.001 0.000 1.002 81 E CB 0.467 30.166 29.700 -0.002 0.000 1.048 81 E HN 0.139 nan 8.360 nan 0.000 0.488 82 A N 0.125 122.947 122.820 0.003 0.000 2.330 82 A HA 0.493 4.809 4.320 -0.006 0.000 0.329 82 A C -0.775 176.814 177.584 0.009 0.000 1.135 82 A CA -0.675 51.366 52.037 0.008 0.000 0.817 82 A CB 0.879 19.886 19.000 0.011 0.000 1.269 82 A HN 0.059 nan 8.150 nan 0.000 0.469 83 D N 1.311 121.718 120.400 0.012 0.000 2.342 83 D HA 0.116 4.752 4.640 -0.006 0.000 0.260 83 D C 1.042 177.351 176.300 0.015 0.000 1.278 83 D CA 0.102 54.110 54.000 0.013 0.000 0.910 83 D CB 0.268 41.077 40.800 0.015 0.000 1.079 83 D HN 0.437 nan 8.370 nan 0.000 0.496 84 L N 2.893 124.122 121.223 0.011 0.000 2.012 84 L HA -0.233 4.103 4.340 -0.006 0.000 0.210 84 L C 2.143 179.024 176.870 0.017 0.000 1.073 84 L CA 1.015 55.862 54.840 0.011 0.000 0.748 84 L CB -0.212 41.851 42.059 0.006 0.000 0.891 84 L HN 0.380 nan 8.230 nan 0.000 0.431 85 S N -0.241 115.467 115.700 0.015 0.000 2.365 85 S HA -0.207 4.260 4.470 -0.006 0.000 0.221 85 S C 1.858 176.474 174.600 0.028 0.000 1.037 85 S CA 1.446 59.655 58.200 0.016 0.000 1.060 85 S CB -0.961 62.242 63.200 0.006 0.000 0.974 85 S HN 0.668 nan 8.310 nan 0.000 0.427 86 G N 0.868 109.684 108.800 0.027 0.000 2.469 86 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.220 86 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.220 86 G C 1.346 176.277 174.900 0.051 0.000 1.136 86 G CA 1.343 46.465 45.100 0.037 0.000 0.759 86 G HN 0.479 nan 8.290 nan 0.000 0.562 87 E N 0.187 120.413 120.200 0.044 0.000 2.072 87 E HA 0.049 4.395 4.350 -0.006 0.000 0.190 87 E C 2.549 179.177 176.600 0.047 0.000 0.982 87 E CA 0.504 56.933 56.400 0.047 0.000 0.803 87 E CB -0.397 29.325 29.700 0.037 0.000 0.755 87 E HN 0.425 nan 8.360 nan 0.000 0.453 88 L N -0.184 121.067 121.223 0.046 0.000 1.994 88 L HA -0.151 4.185 4.340 -0.006 0.000 0.208 88 L C 2.451 179.375 176.870 0.091 0.000 1.071 88 L CA 1.251 56.125 54.840 0.056 0.000 0.745 88 L CB -0.574 41.517 42.059 0.054 0.000 0.892 88 L HN 0.211 nan 8.230 nan 0.000 0.431 89 A N -0.229 122.661 122.820 0.117 0.000 1.917 89 A HA -0.301 4.015 4.320 -0.006 0.000 0.219 89 A C 2.378 180.111 177.584 0.248 0.000 1.182 89 A CA 2.112 54.279 52.037 0.216 0.000 0.633 89 A CB -0.639 18.457 19.000 0.160 0.000 0.819 89 A HN 0.348 nan 8.150 nan 0.000 0.448 90 R N -0.758 119.834 120.500 0.155 0.000 2.070 90 R HA -0.091 4.245 4.340 -0.006 0.000 0.233 90 R C 2.076 178.429 176.300 0.090 0.000 1.137 90 R CA 1.705 57.888 56.100 0.138 0.000 0.945 90 R CB -0.461 29.901 30.300 0.104 0.000 0.845 90 R HN 0.345 nan 8.270 nan 0.000 0.430 91 V N 1.528 121.457 119.914 0.026 0.000 2.332 91 V HA -0.284 3.832 4.120 -0.006 0.000 0.248 91 V C 2.345 178.461 176.094 0.037 0.000 1.055 91 V CA 1.736 64.005 62.300 -0.053 0.000 1.038 91 V CB -0.452 31.294 31.823 -0.128 0.000 0.651 91 V HN 0.354 nan 8.190 nan 0.000 0.450 92 L N 0.214 121.464 121.223 0.045 0.000 2.017 92 L HA -0.092 4.244 4.340 -0.006 0.000 0.208 92 L C 2.725 179.460 176.870 -0.224 0.000 1.073 92 L CA 1.798 56.628 54.840 -0.016 0.000 0.745 92 L CB -1.353 40.653 42.059 -0.089 0.000 0.894 92 L HN 0.478 nan 8.230 nan 0.000 0.432 93 G N -0.154 108.524 108.800 -0.205 0.000 2.476 93 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.218 93 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.218 93 G C 1.410 176.300 174.900 -0.016 0.000 1.164 93 G CA 0.802 45.841 45.100 -0.103 0.000 0.768 93 G HN 0.431 nan 8.290 nan 0.000 0.560 94 E N -0.863 119.369 120.200 0.054 0.000 2.077 94 E HA -0.161 4.185 4.350 -0.006 0.000 0.193 94 E C 2.135 178.799 176.600 0.107 0.000 0.989 94 E CA 1.003 57.452 56.400 0.081 0.000 0.800 94 E CB -0.228 29.531 29.700 0.097 0.000 0.746 94 E HN 0.615 nan 8.360 nan 0.000 0.452 95 W N 1.750 123.013 121.300 -0.061 0.000 2.379 95 W HA -0.115 4.541 4.660 -0.007 0.000 0.307 95 W C 1.827 178.312 176.519 -0.057 0.000 1.200 95 W CA 1.159 58.479 57.345 -0.041 0.000 1.297 95 W CB -0.414 29.033 29.460 -0.022 0.000 1.140 95 W HN -0.060 nan 8.180 nan 0.000 0.507 96 L N 0.243 121.336 121.223 -0.216 0.000 2.046 96 L HA -0.001 4.335 4.340 -0.006 0.000 0.208 96 L C 1.697 178.414 176.870 -0.255 0.000 1.077 96 L CA 1.068 55.683 54.840 -0.376 0.000 0.747 96 L CB -1.529 40.337 42.059 -0.323 0.000 0.896 96 L HN 0.037 nan 8.230 nan 0.000 0.432 97 G N -0.460 108.260 108.800 -0.132 0.000 2.327 97 G HA2 0.464 4.420 3.960 -0.006 0.000 0.302 97 G HA3 0.464 4.420 3.960 -0.006 0.000 0.302 97 G C 0.164 175.026 174.900 -0.063 0.000 1.113 97 G CA 0.361 45.421 45.100 -0.067 0.000 0.921 97 G HN 0.322 nan 8.290 nan 0.000 0.425 98 G N 2.257 111.012 108.800 -0.076 0.000 2.604 98 G HA2 0.358 4.314 3.960 -0.006 0.000 0.225 98 G HA3 0.358 4.314 3.960 -0.006 0.000 0.225 98 G C -0.352 174.503 174.900 -0.077 0.000 1.059 98 G CA -0.046 45.023 45.100 -0.051 0.000 1.203 98 G HN 1.531 nan 8.290 nan 0.000 0.630 99 D N -1.004 119.349 120.400 -0.079 0.000 4.669 99 D HA -0.146 4.490 4.640 -0.006 0.000 0.240 99 D C 1.424 177.643 176.300 -0.135 0.000 1.111 99 D CA 0.701 54.653 54.000 -0.080 0.000 1.179 99 D CB 0.313 41.086 40.800 -0.045 0.000 0.750 99 D HN 0.388 nan 8.370 nan 0.000 0.360 100 R N 2.207 122.625 120.500 -0.138 0.000 2.307 100 R HA 0.026 4.362 4.340 -0.006 0.000 0.199 100 R C 1.865 178.091 176.300 -0.123 0.000 1.000 100 R CA 1.048 57.041 56.100 -0.178 0.000 1.023 100 R CB -0.313 29.897 30.300 -0.150 0.000 0.908 100 R HN 0.508 nan 8.270 nan 0.000 0.473 101 T N 0.014 114.521 114.554 -0.077 0.000 2.746 101 T HA -0.108 4.238 4.350 -0.006 0.000 0.267 101 T C 1.832 176.515 174.700 -0.029 0.000 1.039 101 T CA 1.757 63.831 62.100 -0.043 0.000 1.142 101 T CB -0.231 68.621 68.868 -0.027 0.000 0.866 101 T HN 0.482 nan 8.240 nan 0.000 0.444 102 G N 0.744 109.527 108.800 -0.029 0.000 2.418 102 G HA2 -0.147 3.809 3.960 -0.006 0.000 0.217 102 G HA3 -0.147 3.809 3.960 -0.006 0.000 0.217 102 G C 1.691 176.619 174.900 0.047 0.000 1.158 102 G CA 0.877 45.994 45.100 0.028 0.000 0.771 102 G HN 0.439 nan 8.290 nan 0.000 0.545 103 V N 0.646 120.489 119.914 -0.118 0.000 2.270 103 V HA -0.147 3.969 4.120 -0.006 0.000 0.245 103 V C 2.642 178.744 176.094 0.013 0.000 1.043 103 V CA 2.198 64.355 62.300 -0.238 0.000 1.014 103 V CB -0.621 30.735 31.823 -0.778 0.000 0.645 103 V HN 0.426 nan 8.190 nan 0.000 0.447 104 E N 0.050 120.231 120.200 -0.031 0.000 2.051 104 E HA -0.237 4.109 4.350 -0.006 0.000 0.192 104 E C 2.212 178.856 176.600 0.073 0.000 0.991 104 E CA 1.554 57.971 56.400 0.029 0.000 0.799 104 E CB -0.249 29.437 29.700 -0.023 0.000 0.748 104 E HN 0.543 nan 8.360 nan 0.000 0.449 105 L N 1.427 122.675 121.223 0.041 0.000 1.956 105 L HA -0.307 4.029 4.340 -0.006 0.000 0.216 105 L C 2.146 179.042 176.870 0.044 0.000 1.073 105 L CA 1.870 56.730 54.840 0.034 0.000 0.762 105 L CB -0.227 41.845 42.059 0.021 0.000 0.889 105 L HN 0.136 nan 8.230 nan 0.000 0.433 106 E N -1.048 119.182 120.200 0.049 0.000 2.085 106 E HA -0.281 4.065 4.350 -0.006 0.000 0.194 106 E C 2.050 178.616 176.600 -0.056 0.000 0.994 106 E CA 1.727 58.110 56.400 -0.028 0.000 0.801 106 E CB -0.335 29.337 29.700 -0.046 0.000 0.743 106 E HN 0.556 nan 8.360 nan 0.000 0.453 107 Y N 1.342 121.657 120.300 0.026 0.000 2.242 107 Y HA -0.161 4.385 4.550 -0.006 0.000 0.291 107 Y C 2.347 178.291 175.900 0.074 0.000 1.137 107 Y CA 1.364 59.500 58.100 0.060 0.000 1.181 107 Y CB 0.001 38.498 38.460 0.062 0.000 0.989 107 Y HN 0.062 nan 8.280 nan 0.000 0.527 108 E N -0.067 120.248 120.200 0.193 0.000 2.051 108 E HA -0.198 4.148 4.350 -0.006 0.000 0.192 108 E C 2.127 178.770 176.600 0.071 0.000 0.991 108 E CA 1.205 57.669 56.400 0.107 0.000 0.799 108 E CB -0.270 29.463 29.700 0.056 0.000 0.748 108 E HN 0.427 nan 8.360 nan 0.000 0.449 109 L N 0.113 121.365 121.223 0.049 0.000 2.017 109 L HA -0.216 4.120 4.340 -0.006 0.000 0.208 109 L C 2.611 179.508 176.870 0.045 0.000 1.073 109 L CA 1.556 56.408 54.840 0.021 0.000 0.745 109 L CB -0.676 41.379 42.059 -0.007 0.000 0.894 109 L HN 0.302 nan 8.230 nan 0.000 0.432 110 Y N 0.887 121.123 120.300 -0.108 0.000 2.097 110 Y HA -0.261 4.285 4.550 -0.007 0.000 0.282 110 Y C 2.320 178.191 175.900 -0.049 0.000 1.152 110 Y CA 1.610 59.626 58.100 -0.140 0.000 1.136 110 Y CB -0.429 37.841 38.460 -0.316 0.000 0.975 110 Y HN -0.011 nan 8.280 nan 0.000 0.498 111 L N 0.056 121.260 121.223 -0.031 0.000 2.265 111 L HA -0.170 4.166 4.340 -0.006 0.000 0.215 111 L C 2.675 179.477 176.870 -0.112 0.000 1.117 111 L CA 0.860 55.623 54.840 -0.128 0.000 0.782 111 L CB -0.917 41.171 42.059 0.048 0.000 0.914 111 L HN 0.371 nan 8.230 nan 0.000 0.441 112 A N 0.307 123.090 122.820 -0.062 0.000 2.070 112 A HA -0.141 4.175 4.320 -0.006 0.000 0.220 112 A C 2.532 180.074 177.584 -0.070 0.000 1.159 112 A CA 1.413 53.420 52.037 -0.050 0.000 0.656 112 A CB -0.505 18.478 19.000 -0.028 0.000 0.800 112 A HN 0.399 nan 8.150 nan 0.000 0.453 113 A N -0.409 122.345 122.820 -0.110 0.000 2.076 113 A HA -0.060 4.256 4.320 -0.006 0.000 0.220 113 A C 1.999 179.527 177.584 -0.092 0.000 1.160 113 A CA 1.546 53.522 52.037 -0.103 0.000 0.653 113 A CB -0.564 18.347 19.000 -0.149 0.000 0.801 113 A HN 0.688 nan 8.150 nan 0.000 0.455 114 L N -0.878 120.284 121.223 -0.103 0.000 2.043 114 L HA -0.183 4.154 4.340 -0.006 0.000 0.212 114 L C 2.296 179.137 176.870 -0.047 0.000 1.075 114 L CA 2.007 56.802 54.840 -0.076 0.000 0.752 114 L CB -0.162 41.856 42.059 -0.069 0.000 0.891 114 L HN 0.269 nan 8.230 nan 0.000 0.432 115 R N -0.793 119.683 120.500 -0.040 0.000 2.221 115 R HA 0.243 4.579 4.340 -0.006 0.000 0.195 115 R C 0.429 176.717 176.300 -0.021 0.000 0.956 115 R CA 0.221 56.305 56.100 -0.026 0.000 1.064 115 R CB -0.036 30.251 30.300 -0.021 0.000 1.049 115 R HN 0.322 nan 8.270 nan 0.000 0.534 116 R N 1.893 122.379 120.500 -0.024 0.000 2.235 116 R HA 0.194 4.530 4.340 -0.006 0.000 0.338 116 R C -1.880 174.410 176.300 -0.016 0.000 1.087 116 R CA -1.604 54.486 56.100 -0.016 0.000 0.948 116 R CB 0.880 31.171 30.300 -0.016 0.000 1.099 116 R HN -0.112 nan 8.270 nan 0.000 0.483 117 P HA -0.239 nan 4.420 nan 0.000 0.218 117 P C 1.063 178.362 177.300 -0.001 0.000 1.146 117 P CA 1.244 64.340 63.100 -0.006 0.000 0.813 117 P CB 0.305 32.004 31.700 -0.002 0.000 0.778 118 A N -0.357 122.465 122.820 0.003 0.000 1.883 118 A HA -0.192 4.124 4.320 -0.006 0.000 0.217 118 A C 2.079 179.669 177.584 0.010 0.000 1.186 118 A CA 1.584 53.627 52.037 0.010 0.000 0.624 118 A CB -1.682 17.326 19.000 0.014 0.000 0.822 118 A HN 0.168 nan 8.150 nan 0.000 0.444 119 L N -1.116 120.107 121.223 0.000 0.000 2.465 119 L HA -0.105 4.232 4.340 -0.006 0.000 0.224 119 L C 2.636 179.509 176.870 0.006 0.000 1.145 119 L CA 0.547 55.388 54.840 0.002 0.000 0.834 119 L CB -0.428 41.622 42.059 -0.014 0.000 0.944 119 L HN 0.371 nan 8.230 nan 0.000 0.451 120 R N 0.469 120.969 120.500 -0.001 0.000 2.081 120 R HA -0.123 4.213 4.340 -0.006 0.000 0.235 120 R C -0.343 175.975 176.300 0.030 0.000 1.131 120 R CA 1.408 57.510 56.100 0.002 0.000 0.960 120 R CB -1.448 28.849 30.300 -0.005 0.000 0.856 120 R HN 0.373 nan 8.270 nan 0.000 0.436 121 P HA -0.107 nan 4.420 nan 0.000 0.219 121 P C 1.555 178.890 177.300 0.059 0.000 1.150 121 P CA 1.023 64.148 63.100 0.040 0.000 0.814 121 P CB -0.039 31.680 31.700 0.032 0.000 0.787 122 V N -0.451 119.500 119.914 0.062 0.000 2.871 122 V HA -0.010 4.107 4.120 -0.006 0.000 0.256 122 V C 2.202 178.376 176.094 0.133 0.000 1.082 122 V CA 1.807 64.156 62.300 0.081 0.000 1.105 122 V CB -1.106 30.753 31.823 0.061 0.000 0.713 122 V HN 0.029 nan 8.190 nan 0.000 0.473 123 A N 0.401 123.304 122.820 0.138 0.000 1.855 123 A HA 0.167 4.483 4.320 -0.006 0.000 0.213 123 A C 2.498 180.251 177.584 0.281 0.000 1.195 123 A CA 1.646 53.830 52.037 0.246 0.000 0.610 123 A CB -1.148 17.921 19.000 0.115 0.000 0.837 123 A HN 0.898 nan 8.150 nan 0.000 0.444 124 A N -0.214 122.705 122.820 0.164 0.000 1.948 124 A HA -0.229 4.088 4.320 -0.006 0.000 0.220 124 A C 1.875 179.526 177.584 0.112 0.000 1.177 124 A CA 1.985 54.099 52.037 0.129 0.000 0.636 124 A CB -0.582 18.462 19.000 0.073 0.000 0.815 124 A HN 0.651 nan 8.150 nan 0.000 0.449 125 E N -0.987 119.281 120.200 0.112 0.000 2.033 125 E HA -0.242 4.104 4.350 -0.006 0.000 0.199 125 E C 1.792 178.427 176.600 0.060 0.000 1.011 125 E CA 1.512 57.958 56.400 0.076 0.000 0.815 125 E CB -0.337 29.415 29.700 0.086 0.000 0.755 125 E HN 0.839 nan 8.360 nan 0.000 0.451 126 W N 1.401 122.677 121.300 -0.040 0.000 2.290 126 W HA -0.348 4.308 4.660 -0.007 0.000 0.323 126 W C 2.056 178.500 176.519 -0.126 0.000 1.260 126 W CA 2.193 59.467 57.345 -0.119 0.000 1.266 126 W CB -0.669 28.667 29.460 -0.207 0.000 1.149 126 W HN 0.153 nan 8.180 nan 0.000 0.482 127 A N 0.912 123.657 122.820 -0.124 0.000 1.877 127 A HA -0.261 4.055 4.320 -0.006 0.000 0.216 127 A C 1.879 179.342 177.584 -0.201 0.000 1.186 127 A CA 2.083 54.019 52.037 -0.170 0.000 0.620 127 A CB -1.112 17.946 19.000 0.097 0.000 0.822 127 A HN 0.560 nan 8.150 nan 0.000 0.443 128 E N -0.878 119.256 120.200 -0.110 0.000 2.204 128 E HA -0.073 4.273 4.350 -0.006 0.000 0.194 128 E C 1.837 178.360 176.600 -0.129 0.000 0.989 128 E CA 0.661 57.008 56.400 -0.088 0.000 0.824 128 E CB -0.234 29.443 29.700 -0.039 0.000 0.756 128 E HN 0.620 nan 8.360 nan 0.000 0.477 129 G N 0.296 108.979 108.800 -0.195 0.000 2.838 129 G HA2 -0.023 3.933 3.960 -0.006 0.000 0.210 129 G HA3 -0.023 3.933 3.960 -0.006 0.000 0.210 129 G C 1.519 176.266 174.900 -0.256 0.000 1.153 129 G CA -0.080 44.905 45.100 -0.192 0.000 0.778 129 G HN 0.074 nan 8.290 nan 0.000 0.539 130 V N 0.776 120.442 119.914 -0.413 0.000 2.825 130 V HA 0.133 4.249 4.120 -0.006 0.000 0.246 130 V C 2.864 178.835 176.094 -0.205 0.000 1.068 130 V CA 1.546 63.607 62.300 -0.398 0.000 1.088 130 V CB 0.092 31.403 31.823 -0.854 0.000 0.733 130 V HN 0.351 nan 8.190 nan 0.000 0.468 131 G N -0.193 108.498 108.800 -0.182 0.000 2.511 131 G HA2 -0.062 3.894 3.960 -0.006 0.000 0.217 131 G HA3 -0.062 3.894 3.960 -0.006 0.000 0.217 131 G C 1.714 176.566 174.900 -0.080 0.000 1.133 131 G CA 0.890 45.929 45.100 -0.102 0.000 0.792 131 G HN 0.529 nan 8.290 nan 0.000 0.539 132 A N 0.983 123.746 122.820 -0.095 0.000 1.892 132 A HA -0.081 4.236 4.320 -0.006 0.000 0.218 132 A C 2.297 179.844 177.584 -0.061 0.000 1.188 132 A CA 1.768 53.761 52.037 -0.073 0.000 0.631 132 A CB -0.460 18.491 19.000 -0.082 0.000 0.822 132 A HN 0.565 nan 8.150 nan 0.000 0.447 133 L N -0.667 120.517 121.223 -0.066 0.000 2.201 133 L HA 0.003 4.340 4.340 -0.006 0.000 0.212 133 L C 1.945 178.791 176.870 -0.040 0.000 1.105 133 L CA 1.498 56.305 54.840 -0.054 0.000 0.775 133 L CB -0.239 41.785 42.059 -0.058 0.000 0.913 133 L HN 0.397 nan 8.230 nan 0.000 0.440 134 L N -1.201 119.999 121.223 -0.038 0.000 2.298 134 L HA 0.174 4.510 4.340 -0.006 0.000 0.209 134 L C 2.528 179.383 176.870 -0.025 0.000 1.084 134 L CA 0.660 55.484 54.840 -0.027 0.000 0.816 134 L CB -0.824 41.220 42.059 -0.025 0.000 0.967 134 L HN 0.245 nan 8.230 nan 0.000 0.460 135 A N 0.485 123.287 122.820 -0.031 0.000 2.014 135 A HA 0.048 4.364 4.320 -0.006 0.000 0.218 135 A C 2.441 180.011 177.584 -0.023 0.000 1.163 135 A CA 1.253 53.275 52.037 -0.026 0.000 0.652 135 A CB -0.396 18.587 19.000 -0.029 0.000 0.808 135 A HN 0.324 nan 8.150 nan 0.000 0.449 136 A N -0.507 122.297 122.820 -0.027 0.000 2.121 136 A HA -0.044 4.272 4.320 -0.006 0.000 0.218 136 A C 2.207 179.779 177.584 -0.020 0.000 1.154 136 A CA 1.220 53.242 52.037 -0.025 0.000 0.679 136 A CB -0.240 18.742 19.000 -0.030 0.000 0.795 136 A HN 0.554 nan 8.150 nan 0.000 0.458 137 R N -1.331 119.158 120.500 -0.019 0.000 2.084 137 R HA 0.129 4.465 4.340 -0.006 0.000 0.209 137 R C 0.380 176.674 176.300 -0.011 0.000 1.173 137 R CA 1.175 57.267 56.100 -0.014 0.000 1.053 137 R CB -0.226 30.066 30.300 -0.013 0.000 0.948 137 R HN 0.424 nan 8.270 nan 0.000 0.460 138 T N 1.211 115.758 114.554 -0.011 0.000 2.892 138 T HA 0.106 4.452 4.350 -0.006 0.000 0.280 138 T C -0.158 174.536 174.700 -0.009 0.000 1.004 138 T CA -0.900 61.195 62.100 -0.008 0.000 0.950 138 T CB 0.667 69.531 68.868 -0.007 0.000 1.309 138 T HN 0.177 nan 8.240 nan 0.000 0.592 139 D N 0.348 120.744 120.400 -0.007 0.000 2.372 139 D HA 0.067 4.704 4.640 -0.006 0.000 0.243 139 D C -2.063 174.232 176.300 -0.008 0.000 1.297 139 D CA -1.275 52.721 54.000 -0.007 0.000 0.958 139 D CB -0.172 40.626 40.800 -0.004 0.000 1.114 139 D HN 0.114 nan 8.370 nan 0.000 0.496 140 P HA -0.016 nan 4.420 nan 0.000 0.222 140 P C 1.434 178.730 177.300 -0.006 0.000 1.157 140 P CA 1.252 64.346 63.100 -0.009 0.000 0.816 140 P CB 0.091 31.786 31.700 -0.008 0.000 0.813 141 T N -1.627 112.925 114.554 -0.003 0.000 2.904 141 T HA -0.074 4.272 4.350 -0.006 0.000 0.267 141 T C 1.558 176.259 174.700 0.001 0.000 1.059 141 T CA 1.721 63.821 62.100 0.000 0.000 1.137 141 T CB -0.859 68.010 68.868 0.002 0.000 0.879 141 T HN 0.041 nan 8.240 nan 0.000 0.467 142 T N 1.113 115.666 114.554 -0.001 0.000 3.023 142 T HA 0.237 4.584 4.350 -0.006 0.000 0.266 142 T C 2.139 176.837 174.700 -0.003 0.000 1.093 142 T CA 0.810 62.909 62.100 -0.001 0.000 1.129 142 T CB -0.262 68.605 68.868 -0.002 0.000 0.899 142 T HN 0.421 nan 8.240 nan 0.000 0.491 143 A N 1.901 124.716 122.820 -0.008 0.000 1.855 143 A HA 0.034 4.350 4.320 -0.006 0.000 0.213 143 A C 2.245 179.822 177.584 -0.012 0.000 1.195 143 A CA 1.432 53.461 52.037 -0.014 0.000 0.610 143 A CB -0.532 18.455 19.000 -0.021 0.000 0.837 143 A HN 0.355 nan 8.150 nan 0.000 0.444 144 R N -0.112 120.384 120.500 -0.006 0.000 2.103 144 R HA -0.152 4.185 4.340 -0.006 0.000 0.242 144 R C 2.184 178.490 176.300 0.011 0.000 1.142 144 R CA 1.771 57.872 56.100 0.001 0.000 0.960 144 R CB -0.472 29.831 30.300 0.005 0.000 0.858 144 R HN 0.458 nan 8.270 nan 0.000 0.439 145 A N 0.739 123.565 122.820 0.010 0.000 1.835 145 A HA -0.159 4.157 4.320 -0.006 0.000 0.215 145 A C 2.170 179.765 177.584 0.018 0.000 1.199 145 A CA 1.575 53.621 52.037 0.016 0.000 0.615 145 A CB -0.873 18.134 19.000 0.012 0.000 0.838 145 A HN 0.348 nan 8.150 nan 0.000 0.444 146 L N -0.600 120.629 121.223 0.010 0.000 2.010 146 L HA -0.259 4.077 4.340 -0.006 0.000 0.219 146 L C 2.559 179.439 176.870 0.016 0.000 1.077 146 L CA 1.687 56.533 54.840 0.010 0.000 0.773 146 L CB -0.675 41.385 42.059 0.001 0.000 0.892 146 L HN 0.274 nan 8.230 nan 0.000 0.436 147 V N -0.363 119.554 119.914 0.005 0.000 2.392 147 V HA -0.353 3.763 4.120 -0.006 0.000 0.249 147 V C 2.601 178.731 176.094 0.059 0.000 1.059 147 V CA 1.914 64.219 62.300 0.008 0.000 1.051 147 V CB -0.650 31.160 31.823 -0.021 0.000 0.658 147 V HN 0.537 nan 8.190 nan 0.000 0.455 148 A N -0.729 122.126 122.820 0.059 0.000 1.854 148 A HA -0.131 4.185 4.320 -0.006 0.000 0.214 148 A C 2.359 179.993 177.584 0.084 0.000 1.192 148 A CA 1.882 53.968 52.037 0.081 0.000 0.611 148 A CB -0.692 18.345 19.000 0.062 0.000 0.832 148 A HN 0.306 nan 8.150 nan 0.000 0.442 149 V N 0.032 119.983 119.914 0.061 0.000 2.287 149 V HA -0.273 3.843 4.120 -0.006 0.000 0.248 149 V C 2.555 178.692 176.094 0.071 0.000 1.053 149 V CA 2.042 64.376 62.300 0.057 0.000 1.027 149 V CB -0.849 30.992 31.823 0.031 0.000 0.646 149 V HN 0.631 nan 8.190 nan 0.000 0.447 150 L N 0.109 121.373 121.223 0.068 0.000 2.043 150 L HA -0.268 4.068 4.340 -0.006 0.000 0.212 150 L C 2.232 179.179 176.870 0.130 0.000 1.075 150 L CA 2.463 57.353 54.840 0.085 0.000 0.752 150 L CB -0.486 41.610 42.059 0.063 0.000 0.891 150 L HN 0.361 nan 8.230 nan 0.000 0.432 151 D N -0.534 119.955 120.400 0.147 0.000 2.097 151 D HA -0.136 4.500 4.640 -0.006 0.000 0.197 151 D C 2.101 178.521 176.300 0.199 0.000 0.984 151 D CA 1.385 55.514 54.000 0.214 0.000 0.826 151 D CB -0.346 40.599 40.800 0.241 0.000 0.973 151 D HN 0.442 nan 8.370 nan 0.000 0.460 152 G N 0.088 108.975 108.800 0.146 0.000 2.470 152 G HA2 -0.175 3.781 3.960 -0.006 0.000 0.220 152 G HA3 -0.175 3.781 3.960 -0.006 0.000 0.220 152 G C 1.806 176.778 174.900 0.120 0.000 1.121 152 G CA 0.296 45.466 45.100 0.117 0.000 0.766 152 G HN 0.337 nan 8.290 nan 0.000 0.553 153 I N -0.054 120.598 120.570 0.137 0.000 2.406 153 I HA -0.102 4.064 4.170 -0.006 0.000 0.249 153 I C 2.575 178.805 176.117 0.189 0.000 1.122 153 I CA 0.281 61.684 61.300 0.171 0.000 1.431 153 I CB -0.047 38.046 38.000 0.155 0.000 1.087 153 I HN 0.175 nan 8.210 nan 0.000 0.424 154 C N -0.002 119.402 119.300 0.172 0.000 2.466 154 C HA -0.081 4.375 4.460 -0.006 0.000 0.278 154 C C 2.593 177.582 174.990 -0.002 0.000 1.288 154 C CA 0.181 59.286 59.018 0.146 0.000 1.722 154 C CB -0.699 27.232 27.740 0.318 0.000 2.017 154 C HN 0.410 nan 8.230 nan 0.000 0.488 155 L N 1.132 122.334 121.223 -0.036 0.000 2.083 155 L HA -0.144 4.192 4.340 -0.006 0.000 0.209 155 L C 2.601 179.435 176.870 -0.061 0.000 1.083 155 L CA 1.684 56.435 54.840 -0.148 0.000 0.752 155 L CB -1.177 40.837 42.059 -0.075 0.000 0.899 155 L HN 0.482 nan 8.230 nan 0.000 0.433 156 Q N -1.426 118.389 119.800 0.024 0.000 2.224 156 Q HA -0.137 4.199 4.340 -0.006 0.000 0.203 156 Q C 1.934 177.959 176.000 0.042 0.000 0.970 156 Q CA 1.537 57.369 55.803 0.048 0.000 0.865 156 Q CB 0.172 28.977 28.738 0.111 0.000 0.922 156 Q HN 0.372 nan 8.270 nan 0.000 0.445 157 V N 0.519 120.466 119.914 0.054 0.000 2.379 157 V HA -0.169 3.947 4.120 -0.006 0.000 0.243 157 V C 2.173 178.253 176.094 -0.023 0.000 1.035 157 V CA 1.088 63.419 62.300 0.051 0.000 1.035 157 V CB -0.298 31.593 31.823 0.113 0.000 0.673 157 V HN 0.367 nan 8.190 nan 0.000 0.457 158 L N -0.828 120.345 121.223 -0.084 0.000 2.141 158 L HA -0.117 4.219 4.340 -0.006 0.000 0.209 158 L C 2.281 179.084 176.870 -0.111 0.000 1.094 158 L CA 0.904 55.662 54.840 -0.136 0.000 0.763 158 L CB -0.428 41.479 42.059 -0.252 0.000 0.908 158 L HN 0.297 nan 8.230 nan 0.000 0.437 159 L N -0.623 120.542 121.223 -0.096 0.000 2.145 159 L HA -0.052 4.284 4.340 -0.006 0.000 0.201 159 L C 2.766 179.610 176.870 -0.044 0.000 1.075 159 L CA 2.106 56.903 54.840 -0.071 0.000 0.773 159 L CB -1.183 40.836 42.059 -0.067 0.000 0.936 159 L HN 0.333 nan 8.230 nan 0.000 0.451 160 T N -4.612 109.924 114.554 -0.030 0.000 3.088 160 T HA -0.035 4.311 4.350 -0.006 0.000 0.259 160 T C 0.706 175.394 174.700 -0.021 0.000 1.122 160 T CA 0.471 62.558 62.100 -0.021 0.000 1.095 160 T CB -0.240 68.621 68.868 -0.012 0.000 0.930 160 T HN 0.230 nan 8.240 nan 0.000 0.508 161 D N 1.767 122.153 120.400 -0.023 0.000 2.723 161 D HA -0.130 4.506 4.640 -0.006 0.000 0.236 161 D C -0.207 176.086 176.300 -0.011 0.000 1.138 161 D CA 1.296 55.283 54.000 -0.021 0.000 0.676 161 D CB -1.523 39.262 40.800 -0.024 0.000 1.069 161 D HN 0.852 nan 8.370 nan 0.000 0.430 162 T N -1.285 113.268 114.554 -0.002 0.000 2.792 162 T HA 0.686 5.032 4.350 -0.006 0.000 0.280 162 T C -2.366 172.350 174.700 0.027 0.000 0.990 162 T CA -1.589 60.512 62.100 0.001 0.000 0.960 162 T CB 2.647 71.509 68.868 -0.010 0.000 0.939 162 T HN -0.074 nan 8.240 nan 0.000 0.439 163 P HA -0.073 nan 4.420 nan 0.000 0.268 163 P C -0.737 176.630 177.300 0.111 0.000 1.189 163 P CA -0.205 62.932 63.100 0.062 0.000 0.771 163 P CB 0.320 32.042 31.700 0.037 0.000 0.822 164 Y N 1.887 122.206 120.300 0.032 0.000 2.465 164 Y HA 0.149 4.695 4.550 -0.006 0.000 0.331 164 Y C 0.211 176.162 175.900 0.084 0.000 1.102 164 Y CA -0.354 57.786 58.100 0.067 0.000 1.358 164 Y CB 0.036 38.529 38.460 0.057 0.000 1.213 164 Y HN 0.239 nan 8.280 nan 0.000 0.525 165 D N 5.715 125.851 120.400 -0.441 0.000 2.473 165 D HA 0.080 4.716 4.640 -0.006 0.000 0.226 165 D C 0.781 176.715 176.300 -0.610 0.000 1.089 165 D CA -0.165 53.632 54.000 -0.338 0.000 0.883 165 D CB 0.684 41.446 40.800 -0.063 0.000 1.029 165 D HN 0.890 nan 8.370 nan 0.000 0.517 166 E N 2.722 122.528 120.200 -0.657 0.000 2.118 166 E HA -0.229 4.118 4.350 -0.006 0.000 0.195 166 E C 1.253 177.758 176.600 -0.157 0.000 0.992 166 E CA 1.046 57.193 56.400 -0.423 0.000 0.804 166 E CB 0.308 29.971 29.700 -0.061 0.000 0.741 166 E HN 0.637 nan 8.360 nan 0.000 0.458 167 E N -0.688 119.461 120.200 -0.084 0.000 2.072 167 E HA -0.218 4.128 4.350 -0.006 0.000 0.191 167 E C 1.987 178.594 176.600 0.010 0.000 0.985 167 E CA 1.071 57.461 56.400 -0.017 0.000 0.801 167 E CB -0.245 29.458 29.700 0.004 0.000 0.750 167 E HN 0.392 nan 8.360 nan 0.000 0.452 168 Y N 0.997 121.236 120.300 -0.101 0.000 2.128 168 Y HA -0.204 4.342 4.550 -0.007 0.000 0.284 168 Y C 1.967 177.839 175.900 -0.048 0.000 1.154 168 Y CA 1.689 59.746 58.100 -0.071 0.000 1.149 168 Y CB -0.871 37.537 38.460 -0.086 0.000 0.976 168 Y HN 0.065 nan 8.280 nan 0.000 0.505 169 A N 1.467 124.030 122.820 -0.428 0.000 1.883 169 A HA -0.251 4.065 4.320 -0.006 0.000 0.217 169 A C 2.518 179.974 177.584 -0.212 0.000 1.186 169 A CA 2.058 53.845 52.037 -0.416 0.000 0.624 169 A CB -0.978 17.952 19.000 -0.117 0.000 0.822 169 A HN 0.588 nan 8.150 nan 0.000 0.444 170 R N -0.303 120.134 120.500 -0.105 0.000 2.096 170 R HA -0.160 4.176 4.340 -0.006 0.000 0.235 170 R C 2.132 178.400 176.300 -0.054 0.000 1.127 170 R CA 1.781 57.855 56.100 -0.044 0.000 0.968 170 R CB -0.277 30.017 30.300 -0.010 0.000 0.861 170 R HN 0.746 nan 8.270 nan 0.000 0.440 171 E N -0.012 120.148 120.200 -0.066 0.000 2.046 171 E HA -0.145 4.201 4.350 -0.006 0.000 0.190 171 E C 1.948 178.515 176.600 -0.054 0.000 0.982 171 E CA 1.219 57.599 56.400 -0.033 0.000 0.800 171 E CB 0.006 29.715 29.700 0.015 0.000 0.756 171 E HN 0.232 nan 8.360 nan 0.000 0.449 172 V N 0.938 120.771 119.914 -0.135 0.000 2.407 172 V HA -0.198 3.918 4.120 -0.006 0.000 0.248 172 V C 2.141 178.186 176.094 -0.081 0.000 1.055 172 V CA 1.418 63.647 62.300 -0.119 0.000 1.049 172 V CB -0.298 31.379 31.823 -0.244 0.000 0.662 172 V HN 0.312 nan 8.190 nan 0.000 0.455 173 L N 0.024 121.192 121.223 -0.091 0.000 2.141 173 L HA -0.120 4.216 4.340 -0.006 0.000 0.209 173 L C 2.626 179.483 176.870 -0.021 0.000 1.094 173 L CA 2.086 56.901 54.840 -0.042 0.000 0.763 173 L CB -0.687 41.356 42.059 -0.026 0.000 0.908 173 L HN 0.385 nan 8.230 nan 0.000 0.437 174 T N -0.903 113.638 114.554 -0.022 0.000 2.821 174 T HA -0.127 4.219 4.350 -0.006 0.000 0.267 174 T C 1.874 176.572 174.700 -0.004 0.000 1.046 174 T CA 0.848 62.943 62.100 -0.009 0.000 1.139 174 T CB -0.120 68.745 68.868 -0.005 0.000 0.871 174 T HN 0.308 nan 8.240 nan 0.000 0.454 175 R N 0.333 120.829 120.500 -0.005 0.000 2.241 175 R HA 0.013 4.350 4.340 -0.006 0.000 0.224 175 R C 1.704 178.006 176.300 0.003 0.000 1.101 175 R CA 0.743 56.844 56.100 0.002 0.000 0.995 175 R CB -0.298 30.006 30.300 0.007 0.000 0.870 175 R HN 0.292 nan 8.270 nan 0.000 0.463 176 L N 0.151 121.374 121.223 0.000 0.000 2.221 176 L HA 0.117 4.453 4.340 -0.006 0.000 0.202 176 L C 1.277 178.149 176.870 0.002 0.000 1.074 176 L CA 0.814 55.655 54.840 0.003 0.000 0.795 176 L CB -0.102 41.959 42.059 0.003 0.000 0.960 176 L HN -0.013 nan 8.230 nan 0.000 0.458 177 I N 0.000 120.570 120.570 0.001 0.000 2.984 177 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 177 I CA 0.000 61.300 61.300 0.001 0.000 1.566 177 I CB 0.000 38.000 38.000 0.000 0.000 1.214 177 I HN 0.000 nan 8.210 nan 0.000 0.494