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 1w30_1_A DATA FIRST_RESID 12 DATA SEQUENCE ESRELMSAAN VGRTISRIAH QIIEKTALDD PVGPDAPRVV LLGIPTRGVT DATA SEQUENCE LANRLAGNIT EYSGIHVGHG ALDITLYRDX XXXXXXXPLA STSIPAGGID DATA SEQUENCE DALVILVDDV LYSGRSVRSA LDALRDVGRP RAVQLAVLVD RGHRELPLRA DATA SEQUENCE DYVGKNVPTS RSESVHVRLR EHDGRDGVVI SR 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.605 176.600 0.009 0.000 1.382 12 E CA 0.000 56.405 56.400 0.009 0.000 0.976 12 E CB 0.000 29.702 29.700 0.004 0.000 0.812 13 S N 1.175 116.883 115.700 0.013 0.000 2.681 13 S HA 0.776 5.246 4.470 -0.000 0.000 0.270 13 S C -0.575 174.028 174.600 0.005 0.000 1.209 13 S CA -0.454 57.755 58.200 0.015 0.000 0.988 13 S CB 0.984 64.199 63.200 0.025 0.000 1.006 13 S HN 0.584 nan 8.310 nan 0.000 0.558 14 R N 1.655 122.156 120.500 0.002 0.000 2.979 14 R HA 0.156 4.496 4.340 -0.000 0.000 0.245 14 R C -2.013 174.286 176.300 -0.002 0.000 1.104 14 R CA -0.463 55.636 56.100 -0.002 0.000 1.056 14 R CB 0.428 30.724 30.300 -0.008 0.000 1.265 14 R HN 0.759 nan 8.270 nan 0.000 0.470 15 E N 5.169 125.370 120.200 0.002 0.000 2.229 15 E HA 0.212 4.562 4.350 -0.000 0.000 0.283 15 E C -0.163 176.435 176.600 -0.002 0.000 1.030 15 E CA -0.729 55.673 56.400 0.003 0.000 0.836 15 E CB 0.935 30.640 29.700 0.008 0.000 1.068 15 E HN 0.483 nan 8.360 nan 0.000 0.401 16 L N 2.461 123.681 121.223 -0.005 0.000 2.168 16 L HA 0.219 4.559 4.340 -0.000 0.000 0.203 16 L C 0.656 177.526 176.870 -0.001 0.000 1.078 16 L CA 1.139 55.974 54.840 -0.007 0.000 0.780 16 L CB -0.435 41.615 42.059 -0.015 0.000 0.939 16 L HN 0.828 nan 8.230 nan 0.000 0.451 17 M N -0.746 118.856 119.600 0.004 0.000 2.271 17 M HA 0.199 4.679 4.480 -0.000 0.000 0.285 17 M C 0.102 176.408 176.300 0.011 0.000 1.059 17 M CA -0.297 55.007 55.300 0.007 0.000 0.940 17 M CB 2.535 35.140 32.600 0.010 0.000 1.636 17 M HN -0.049 nan 8.290 nan 0.000 0.460 18 S N 1.789 117.496 115.700 0.010 0.000 2.608 18 S HA 0.510 4.980 4.470 -0.000 0.000 0.261 18 S C 1.254 175.863 174.600 0.014 0.000 1.314 18 S CA 0.050 58.257 58.200 0.012 0.000 0.992 18 S CB 1.213 64.419 63.200 0.010 0.000 0.935 18 S HN 0.807 nan 8.310 nan 0.000 0.564 19 A N 1.914 124.743 122.820 0.015 0.000 1.892 19 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 19 A C 2.468 180.062 177.584 0.017 0.000 1.188 19 A CA 2.337 54.384 52.037 0.016 0.000 0.631 19 A CB -1.825 17.184 19.000 0.014 0.000 0.822 19 A HN 1.463 nan 8.150 nan 0.000 0.447 20 A N -0.099 122.730 122.820 0.015 0.000 1.930 20 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 20 A C 1.879 179.474 177.584 0.018 0.000 1.175 20 A CA 1.673 53.719 52.037 0.016 0.000 0.627 20 A CB -0.874 18.134 19.000 0.013 0.000 0.815 20 A HN 0.747 nan 8.150 nan 0.000 0.443 21 N N -0.228 118.481 118.700 0.016 0.000 2.120 21 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 21 N C 1.546 177.069 175.510 0.021 0.000 1.024 21 N CA 1.344 54.404 53.050 0.016 0.000 0.852 21 N CB -0.229 38.266 38.487 0.013 0.000 1.003 21 N HN 0.264 nan 8.380 nan 0.000 0.424 22 V N 0.713 120.640 119.914 0.021 0.000 2.295 22 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 22 V C 2.405 178.517 176.094 0.029 0.000 1.049 22 V CA 2.090 64.404 62.300 0.024 0.000 1.024 22 V CB -1.071 30.765 31.823 0.022 0.000 0.648 22 V HN 0.445 nan 8.190 nan 0.000 0.447 23 G N -0.312 108.506 108.800 0.030 0.000 2.422 23 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 23 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 23 G C 1.677 176.611 174.900 0.057 0.000 1.140 23 G CA 0.855 45.978 45.100 0.038 0.000 0.775 23 G HN 0.407 nan 8.290 nan 0.000 0.545 24 R N 0.388 120.917 120.500 0.048 0.000 2.075 24 R HA 0.020 4.360 4.340 -0.000 0.000 0.232 24 R C 2.591 178.927 176.300 0.059 0.000 1.126 24 R CA 1.982 58.113 56.100 0.052 0.000 0.963 24 R CB -1.104 29.214 30.300 0.029 0.000 0.858 24 R HN 0.241 nan 8.270 nan 0.000 0.435 25 T N 0.817 115.399 114.554 0.048 0.000 2.777 25 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 25 T C 1.779 176.516 174.700 0.062 0.000 1.040 25 T CA 1.574 63.703 62.100 0.048 0.000 1.141 25 T CB -0.163 68.727 68.868 0.037 0.000 0.868 25 T HN 0.159 nan 8.240 nan 0.000 0.444 26 I N 1.241 121.846 120.570 0.057 0.000 2.226 26 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 26 I C 2.593 178.768 176.117 0.098 0.000 1.100 26 I CA 1.021 62.353 61.300 0.053 0.000 1.374 26 I CB -0.357 37.658 38.000 0.026 0.000 1.057 26 I HN 0.195 nan 8.210 nan 0.000 0.413 27 S N 0.389 116.187 115.700 0.164 0.000 2.402 27 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 27 S C 2.061 176.872 174.600 0.352 0.000 1.021 27 S CA 0.867 59.271 58.200 0.341 0.000 0.974 27 S CB -0.316 63.117 63.200 0.389 0.000 0.800 27 S HN 0.377 nan 8.310 nan 0.000 0.484 28 R N 1.517 122.137 120.500 0.200 0.000 2.075 28 R HA 0.057 4.397 4.340 -0.000 0.000 0.232 28 R C 2.075 178.474 176.300 0.165 0.000 1.126 28 R CA 1.151 57.343 56.100 0.153 0.000 0.963 28 R CB -0.658 29.680 30.300 0.064 0.000 0.858 28 R HN 0.426 nan 8.270 nan 0.000 0.435 29 I N 1.102 121.741 120.570 0.115 0.000 2.163 29 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 29 I C 2.605 178.722 176.117 -0.001 0.000 1.085 29 I CA 1.453 62.790 61.300 0.062 0.000 1.347 29 I CB -0.477 37.539 38.000 0.026 0.000 1.044 29 I HN 0.198 nan 8.210 nan 0.000 0.408 30 A N 0.117 122.955 122.820 0.030 0.000 1.940 30 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 30 A C 2.039 179.612 177.584 -0.017 0.000 1.176 30 A CA 1.991 54.014 52.037 -0.024 0.000 0.631 30 A CB -1.075 17.931 19.000 0.011 0.000 0.814 30 A HN 0.460 nan 8.150 nan 0.000 0.446 31 H N -0.754 118.354 119.070 0.063 0.000 2.353 31 H HA -0.104 4.451 4.556 -0.000 0.000 0.300 31 H C 2.352 177.701 175.328 0.036 0.000 1.090 31 H CA 1.960 58.029 56.048 0.035 0.000 1.327 31 H CB -0.092 29.663 29.762 -0.012 0.000 1.383 31 H HN 0.615 nan 8.280 nan 0.000 0.508 32 Q N -0.016 119.892 119.800 0.180 0.000 2.084 32 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 32 Q C 2.290 178.406 176.000 0.194 0.000 0.978 32 Q CA 1.476 57.401 55.803 0.203 0.000 0.844 32 Q CB -0.055 28.862 28.738 0.298 0.000 0.898 32 Q HN 0.506 nan 8.270 nan 0.000 0.426 33 I N 0.422 120.957 120.570 -0.058 0.000 2.163 33 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 33 I C 2.172 178.289 176.117 0.001 0.000 1.085 33 I CA 1.187 62.385 61.300 -0.170 0.000 1.347 33 I CB -0.268 37.502 38.000 -0.383 0.000 1.044 33 I HN 0.199 nan 8.210 nan 0.000 0.408 34 I N 0.617 121.183 120.570 -0.007 0.000 2.151 34 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 34 I C 2.499 178.646 176.117 0.051 0.000 1.080 34 I CA 1.706 63.015 61.300 0.014 0.000 1.339 34 I CB -0.436 37.562 38.000 -0.003 0.000 1.039 34 I HN 0.272 nan 8.210 nan 0.000 0.409 35 E N 0.528 120.776 120.200 0.080 0.000 2.017 35 E HA -0.283 4.067 4.350 -0.000 0.000 0.193 35 E C 2.192 178.845 176.600 0.089 0.000 0.997 35 E CA 1.308 57.759 56.400 0.084 0.000 0.804 35 E CB -0.170 29.588 29.700 0.097 0.000 0.757 35 E HN 0.364 nan 8.360 nan 0.000 0.448 36 K N 0.591 121.071 120.400 0.133 0.000 2.217 36 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 36 K C 1.698 178.362 176.600 0.106 0.000 1.051 36 K CA 1.545 57.909 56.287 0.128 0.000 0.952 36 K CB 0.144 32.758 32.500 0.189 0.000 0.736 36 K HN 0.172 nan 8.250 nan 0.000 0.453 37 T N -2.748 111.869 114.554 0.104 0.000 3.145 37 T HA 0.366 4.715 4.350 -0.000 0.000 0.255 37 T C 0.531 175.259 174.700 0.047 0.000 1.039 37 T CA 0.253 62.396 62.100 0.073 0.000 0.928 37 T CB 0.397 69.304 68.868 0.066 0.000 1.029 37 T HN 0.221 nan 8.240 nan 0.000 0.554 38 A N 0.793 123.641 122.820 0.046 0.000 2.832 38 A HA -0.142 4.178 4.320 -0.000 0.000 0.280 38 A C 1.203 178.803 177.584 0.027 0.000 1.464 38 A CA 1.073 53.130 52.037 0.034 0.000 0.804 38 A CB -2.697 16.321 19.000 0.030 0.000 1.020 38 A HN 0.649 nan 8.150 nan 0.000 0.563 39 L N -1.173 120.065 121.223 0.025 0.000 2.622 39 L HA -0.033 4.307 4.340 -0.000 0.000 0.233 39 L C 1.433 178.313 176.870 0.017 0.000 1.156 39 L CA 0.924 55.774 54.840 0.017 0.000 0.866 39 L CB -0.129 41.935 42.059 0.008 0.000 0.980 39 L HN 0.372 nan 8.230 nan 0.000 0.448 40 D N -0.970 119.442 120.400 0.021 0.000 2.360 40 D HA 0.048 4.688 4.640 -0.000 0.000 0.210 40 D C 0.155 176.467 176.300 0.020 0.000 1.047 40 D CA 0.327 54.339 54.000 0.021 0.000 0.854 40 D CB 0.332 41.147 40.800 0.025 0.000 0.936 40 D HN 0.207 nan 8.370 nan 0.000 0.514 41 D N -0.492 119.920 120.400 0.020 0.000 2.332 41 D HA 0.210 4.850 4.640 -0.000 0.000 0.252 41 D C -1.178 175.132 176.300 0.017 0.000 1.050 41 D CA -1.543 52.467 54.000 0.018 0.000 0.970 41 D CB 0.920 41.731 40.800 0.019 0.000 1.141 41 D HN -0.178 nan 8.370 nan 0.000 0.485 42 P HA -0.020 nan 4.420 nan 0.000 0.214 42 P C -0.263 177.046 177.300 0.014 0.000 1.163 42 P CA 0.530 63.638 63.100 0.014 0.000 0.883 42 P CB 0.417 32.124 31.700 0.012 0.000 0.788 43 V N -4.017 115.905 119.914 0.013 0.000 2.181 43 V HA 0.406 4.526 4.120 -0.000 0.000 0.313 43 V C -0.649 175.452 176.094 0.011 0.000 1.682 43 V CA -0.130 62.177 62.300 0.013 0.000 0.763 43 V CB 0.369 32.199 31.823 0.013 0.000 1.210 43 V HN 0.671 nan 8.190 nan 0.000 0.289 44 G N 4.909 113.716 108.800 0.011 0.000 2.341 44 G HA2 0.471 4.431 3.960 -0.000 0.000 0.293 44 G HA3 0.471 4.431 3.960 -0.000 0.000 0.293 44 G C -2.801 172.106 174.900 0.010 0.000 1.298 44 G CA 0.318 45.423 45.100 0.010 0.000 0.868 44 G HN 0.861 nan 8.290 nan 0.000 0.540 45 P HA 0.114 nan 4.420 nan 0.000 0.226 45 P C 0.200 177.507 177.300 0.011 0.000 1.153 45 P CA 1.136 64.242 63.100 0.009 0.000 0.777 45 P CB 0.374 32.078 31.700 0.008 0.000 0.794 46 D N -0.606 119.801 120.400 0.012 0.000 2.501 46 D HA 0.251 4.890 4.640 -0.000 0.000 0.224 46 D C -0.017 176.293 176.300 0.017 0.000 1.202 46 D CA -0.065 53.943 54.000 0.014 0.000 0.829 46 D CB 0.899 41.706 40.800 0.012 0.000 1.023 46 D HN 0.072 nan 8.370 nan 0.000 0.499 47 A N 2.653 125.482 122.820 0.016 0.000 2.316 47 A HA 0.505 4.825 4.320 -0.000 0.000 0.324 47 A C -2.485 175.110 177.584 0.018 0.000 1.375 47 A CA -1.096 50.952 52.037 0.019 0.000 0.882 47 A CB 1.134 20.144 19.000 0.017 0.000 1.152 47 A HN -0.098 nan 8.150 nan 0.000 0.512 48 P HA 0.350 nan 4.420 nan 0.000 0.282 48 P C -0.436 176.876 177.300 0.019 0.000 1.259 48 P CA -0.775 62.337 63.100 0.019 0.000 0.826 48 P CB 0.983 32.696 31.700 0.023 0.000 1.064 49 R N 1.187 121.697 120.500 0.017 0.000 2.442 49 R HA 0.309 4.649 4.340 -0.000 0.000 0.291 49 R C -0.825 175.486 176.300 0.018 0.000 1.069 49 R CA -0.212 55.898 56.100 0.016 0.000 1.022 49 R CB 0.027 30.334 30.300 0.012 0.000 0.976 49 R HN 0.234 nan 8.270 nan 0.000 0.443 50 V N 5.637 125.563 119.914 0.019 0.000 2.427 50 V HA 0.388 4.508 4.120 -0.000 0.000 0.286 50 V C -0.421 175.685 176.094 0.020 0.000 1.034 50 V CA -0.656 61.656 62.300 0.020 0.000 0.893 50 V CB 1.733 33.566 31.823 0.016 0.000 0.982 50 V HN 0.547 nan 8.190 nan 0.000 0.452 51 V N 5.906 125.832 119.914 0.021 0.000 2.577 51 V HA 0.457 4.577 4.120 -0.000 0.000 0.303 51 V C -0.382 175.730 176.094 0.029 0.000 1.042 51 V CA -0.558 61.757 62.300 0.025 0.000 0.872 51 V CB 1.901 33.733 31.823 0.014 0.000 0.998 51 V HN 0.654 nan 8.190 nan 0.000 0.423 52 L N 5.803 127.054 121.223 0.046 0.000 2.265 52 L HA 0.586 4.926 4.340 -0.000 0.000 0.288 52 L C -0.699 176.206 176.870 0.058 0.000 1.058 52 L CA -0.327 54.539 54.840 0.044 0.000 0.809 52 L CB 0.960 43.040 42.059 0.036 0.000 1.179 52 L HN 0.410 nan 8.230 nan 0.000 0.429 53 L N 3.340 124.586 121.223 0.038 0.000 2.319 53 L HA 0.537 4.877 4.340 -0.000 0.000 0.281 53 L C 0.616 177.504 176.870 0.030 0.000 1.005 53 L CA -0.456 54.405 54.840 0.034 0.000 0.828 53 L CB 1.738 43.805 42.059 0.015 0.000 1.227 53 L HN 0.663 nan 8.230 nan 0.000 0.415 54 G N 3.741 112.564 108.800 0.038 0.000 2.444 54 G HA2 0.558 4.518 3.960 -0.000 0.000 0.268 54 G HA3 0.558 4.518 3.960 -0.000 0.000 0.268 54 G C -0.275 174.638 174.900 0.023 0.000 1.203 54 G CA -0.535 44.583 45.100 0.029 0.000 0.835 54 G HN 0.490 nan 8.290 nan 0.000 0.543 55 I N 3.182 123.762 120.570 0.017 0.000 2.352 55 I HA 0.178 4.348 4.170 -0.000 0.000 0.290 55 I C -1.896 174.228 176.117 0.012 0.000 1.036 55 I CA -1.843 59.466 61.300 0.015 0.000 1.336 55 I CB 1.794 39.803 38.000 0.015 0.000 1.407 55 I HN 0.232 nan 8.210 nan 0.000 0.497 56 P HA 0.088 nan 4.420 nan 0.000 0.269 56 P C 0.213 177.508 177.300 -0.009 0.000 1.209 56 P CA -0.045 63.061 63.100 0.011 0.000 0.776 56 P CB 0.884 32.601 31.700 0.028 0.000 0.876 57 T N 1.234 115.760 114.554 -0.047 0.000 2.988 57 T HA 0.043 4.393 4.350 -0.000 0.000 0.240 57 T C 1.649 176.252 174.700 -0.163 0.000 1.014 57 T CA 0.659 62.713 62.100 -0.076 0.000 1.155 57 T CB -0.173 68.632 68.868 -0.105 0.000 0.872 57 T HN 0.345 nan 8.240 nan 0.000 0.440 58 R N 0.790 121.138 120.500 -0.253 0.000 2.148 58 R HA 0.024 4.364 4.340 -0.000 0.000 0.227 58 R C 2.640 178.888 176.300 -0.085 0.000 1.103 58 R CA 1.049 56.992 56.100 -0.262 0.000 0.983 58 R CB -0.494 29.673 30.300 -0.222 0.000 0.874 58 R HN 0.368 nan 8.270 nan 0.000 0.451 59 G N 0.577 109.349 108.800 -0.046 0.000 2.442 59 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 59 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 59 G C 1.421 176.325 174.900 0.006 0.000 1.141 59 G CA 0.724 45.819 45.100 -0.009 0.000 0.763 59 G HN 0.134 nan 8.290 nan 0.000 0.554 60 V N 0.837 120.761 119.914 0.017 0.000 2.358 60 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 60 V C 3.123 179.248 176.094 0.050 0.000 1.047 60 V CA 2.304 64.632 62.300 0.047 0.000 1.035 60 V CB -0.900 30.964 31.823 0.069 0.000 0.658 60 V HN 0.377 nan 8.190 nan 0.000 0.452 61 T N 0.360 114.960 114.554 0.078 0.000 2.777 61 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 61 T C 1.897 176.609 174.700 0.020 0.000 1.040 61 T CA 1.327 63.485 62.100 0.096 0.000 1.141 61 T CB -0.313 68.707 68.868 0.253 0.000 0.868 61 T HN 0.188 nan 8.240 nan 0.000 0.444 62 L N 1.542 122.771 121.223 0.009 0.000 2.017 62 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 62 L C 2.697 179.541 176.870 -0.043 0.000 1.073 62 L CA 1.804 56.635 54.840 -0.014 0.000 0.745 62 L CB -1.343 40.712 42.059 -0.006 0.000 0.894 62 L HN 0.251 nan 8.230 nan 0.000 0.432 63 A N -0.623 122.177 122.820 -0.035 0.000 1.908 63 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 63 A C 2.068 179.557 177.584 -0.158 0.000 1.181 63 A CA 2.171 54.175 52.037 -0.055 0.000 0.627 63 A CB -0.968 18.034 19.000 0.003 0.000 0.818 63 A HN 0.686 nan 8.150 nan 0.000 0.445 64 N N -0.830 117.759 118.700 -0.184 0.000 2.069 64 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 64 N C 1.971 177.325 175.510 -0.261 0.000 1.031 64 N CA 1.170 54.008 53.050 -0.353 0.000 0.852 64 N CB -0.179 38.188 38.487 -0.199 0.000 1.018 64 N HN 0.313 nan 8.380 nan 0.000 0.423 65 R N 1.015 121.425 120.500 -0.150 0.000 2.081 65 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 65 R C 2.264 178.475 176.300 -0.148 0.000 1.131 65 R CA 0.824 56.850 56.100 -0.124 0.000 0.960 65 R CB -0.847 29.413 30.300 -0.068 0.000 0.856 65 R HN 0.339 nan 8.270 nan 0.000 0.436 66 L N 0.139 121.279 121.223 -0.138 0.000 2.017 66 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 66 L C 2.698 179.460 176.870 -0.180 0.000 1.073 66 L CA 1.417 56.172 54.840 -0.143 0.000 0.745 66 L CB -0.679 41.308 42.059 -0.120 0.000 0.894 66 L HN 0.152 nan 8.230 nan 0.000 0.432 67 A N 0.180 122.878 122.820 -0.203 0.000 1.972 67 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 67 A C 2.370 179.823 177.584 -0.218 0.000 1.169 67 A CA 1.738 53.662 52.037 -0.188 0.000 0.635 67 A CB -1.138 17.729 19.000 -0.221 0.000 0.810 67 A HN 0.465 nan 8.150 nan 0.000 0.446 68 G N -0.431 108.220 108.800 -0.248 0.000 2.394 68 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 68 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 68 G C 1.433 176.140 174.900 -0.322 0.000 1.165 68 G CA 0.895 45.850 45.100 -0.242 0.000 0.784 68 G HN 0.688 nan 8.290 nan 0.000 0.535 69 N N 0.084 118.565 118.700 -0.365 0.000 2.120 69 N HA -0.043 4.697 4.740 -0.000 0.000 0.188 69 N C 2.162 177.245 175.510 -0.712 0.000 1.024 69 N CA 0.615 53.275 53.050 -0.650 0.000 0.852 69 N CB -0.104 38.109 38.487 -0.456 0.000 1.003 69 N HN 0.267 nan 8.380 nan 0.000 0.424 70 I N 0.605 120.955 120.570 -0.368 0.000 2.127 70 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 70 I C 2.501 178.465 176.117 -0.255 0.000 1.075 70 I CA 1.163 62.316 61.300 -0.244 0.000 1.334 70 I CB -0.454 37.451 38.000 -0.157 0.000 1.040 70 I HN 0.130 nan 8.210 nan 0.000 0.405 71 T N 0.396 114.779 114.554 -0.284 0.000 2.635 71 T HA -0.265 4.085 4.350 -0.000 0.000 0.267 71 T C 1.678 176.224 174.700 -0.257 0.000 1.040 71 T CA 2.126 64.039 62.100 -0.311 0.000 1.156 71 T CB -0.301 68.299 68.868 -0.448 0.000 0.863 71 T HN 0.600 nan 8.240 nan 0.000 0.430 72 E N -0.570 119.447 120.200 -0.305 0.000 2.268 72 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 72 E C 1.562 178.131 176.600 -0.053 0.000 0.995 72 E CA 1.163 57.437 56.400 -0.211 0.000 0.836 72 E CB -0.357 29.199 29.700 -0.239 0.000 0.763 72 E HN 0.535 nan 8.360 nan 0.000 0.491 73 Y N 0.908 121.137 120.300 -0.118 0.000 2.347 73 Y HA 0.155 4.705 4.550 -0.000 0.000 0.294 73 Y C 2.183 178.023 175.900 -0.100 0.000 1.117 73 Y CA 0.558 58.583 58.100 -0.125 0.000 1.184 73 Y CB 0.057 38.357 38.460 -0.265 0.000 1.047 73 Y HN 0.267 nan 8.280 nan 0.000 0.546 74 S N -2.329 113.395 115.700 0.040 0.000 2.603 74 S HA 0.398 4.868 4.470 -0.000 0.000 0.232 74 S C 1.690 176.283 174.600 -0.012 0.000 1.016 74 S CA 0.158 58.363 58.200 0.009 0.000 0.976 74 S CB 0.262 63.456 63.200 -0.011 0.000 0.921 74 S HN 0.471 nan 8.310 nan 0.000 0.516 75 G N 1.609 110.387 108.800 -0.037 0.000 2.186 75 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.266 75 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.266 75 G C -0.019 174.832 174.900 -0.082 0.000 0.982 75 G CA 0.809 45.878 45.100 -0.052 0.000 0.670 75 G HN 0.937 nan 8.290 nan 0.000 0.533 76 I N -0.966 119.539 120.570 -0.108 0.000 2.493 76 I HA 0.739 4.909 4.170 -0.000 0.000 0.298 76 I C -0.220 175.811 176.117 -0.143 0.000 0.998 76 I CA -1.858 59.407 61.300 -0.060 0.000 1.137 76 I CB 1.229 39.231 38.000 0.003 0.000 1.310 76 I HN 0.095 nan 8.210 nan 0.000 0.445 77 H N 6.157 125.224 119.070 -0.005 0.000 2.741 77 H HA 0.483 5.039 4.556 -0.000 0.000 0.282 77 H C -0.418 174.918 175.328 0.014 0.000 1.122 77 H CA -0.348 55.704 56.048 0.007 0.000 1.293 77 H CB 0.722 30.489 29.762 0.007 0.000 1.415 77 H HN 0.520 nan 8.280 nan 0.000 0.472 78 V N 1.276 121.241 119.914 0.086 0.000 2.567 78 V HA 0.657 4.777 4.120 -0.000 0.000 0.289 78 V C 1.040 177.199 176.094 0.108 0.000 1.049 78 V CA -1.005 61.337 62.300 0.070 0.000 0.969 78 V CB 1.468 33.309 31.823 0.028 0.000 0.995 78 V HN 0.762 nan 8.190 nan 0.000 0.471 79 G N 2.829 111.665 108.800 0.059 0.000 2.441 79 G HA2 0.503 4.463 3.960 -0.000 0.000 0.243 79 G HA3 0.503 4.463 3.960 -0.000 0.000 0.243 79 G C -0.455 174.479 174.900 0.057 0.000 1.281 79 G CA 0.181 45.287 45.100 0.010 0.000 0.854 79 G HN 1.571 nan 8.290 nan 0.000 0.560 80 H N -0.729 118.342 119.070 0.002 0.000 2.980 80 H HA 0.840 5.396 4.556 -0.000 0.000 0.367 80 H C 0.177 175.505 175.328 0.001 0.000 1.206 80 H CA -0.552 55.494 56.048 -0.003 0.000 1.126 80 H CB 1.811 31.567 29.762 -0.010 0.000 1.838 80 H HN 0.912 nan 8.280 nan 0.000 0.552 81 G N -0.364 108.500 108.800 0.108 0.000 2.510 81 G HA2 0.656 4.616 3.960 -0.000 0.000 0.277 81 G HA3 0.656 4.616 3.960 -0.000 0.000 0.277 81 G C -1.722 173.222 174.900 0.073 0.000 1.223 81 G CA -0.487 44.643 45.100 0.051 0.000 0.887 81 G HN 1.152 nan 8.290 nan 0.000 0.485 82 A N -1.071 121.773 122.820 0.041 0.000 2.486 82 A HA 0.764 5.084 4.320 -0.000 0.000 0.300 82 A C -1.927 175.670 177.584 0.021 0.000 1.048 82 A CA -0.495 51.565 52.037 0.038 0.000 0.696 82 A CB 1.985 21.012 19.000 0.046 0.000 1.278 82 A HN 1.578 nan 8.150 nan 0.000 0.405 83 L N 1.989 123.221 121.223 0.015 0.000 2.388 83 L HA 0.457 4.797 4.340 -0.000 0.000 0.267 83 L C -0.874 176.003 176.870 0.012 0.000 0.995 83 L CA -0.188 54.651 54.840 -0.002 0.000 0.864 83 L CB 1.309 43.352 42.059 -0.028 0.000 1.216 83 L HN 0.728 nan 8.230 nan 0.000 0.430 84 D N 4.024 124.445 120.400 0.036 0.000 2.348 84 D HA 0.138 4.778 4.640 -0.000 0.000 0.253 84 D C 0.956 177.324 176.300 0.114 0.000 1.161 84 D CA 0.079 54.119 54.000 0.068 0.000 0.876 84 D CB 0.882 41.727 40.800 0.076 0.000 1.160 84 D HN 0.595 nan 8.370 nan 0.000 0.459 85 I N 0.349 120.992 120.570 0.122 0.000 4.025 85 I HA 0.118 4.288 4.170 -0.000 0.000 0.336 85 I C 1.257 177.513 176.117 0.231 0.000 1.390 85 I CA -0.505 60.920 61.300 0.209 0.000 1.099 85 I CB 0.157 38.219 38.000 0.104 0.000 1.049 85 I HN 0.095 nan 8.210 nan 0.000 0.394 86 T N 2.355 116.998 114.554 0.147 0.000 2.620 86 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 86 T C 1.720 176.440 174.700 0.034 0.000 1.044 86 T CA 2.082 64.228 62.100 0.078 0.000 1.161 86 T CB -0.345 68.555 68.868 0.052 0.000 0.862 86 T HN 0.427 nan 8.240 nan 0.000 0.438 87 L N -0.675 120.539 121.223 -0.015 0.000 2.552 87 L HA 0.073 4.413 4.340 -0.000 0.000 0.227 87 L C 1.139 177.734 176.870 -0.459 0.000 1.146 87 L CA 0.771 55.452 54.840 -0.265 0.000 0.858 87 L CB -0.219 41.583 42.059 -0.428 0.000 0.969 87 L HN 0.360 nan 8.230 nan 0.000 0.451 88 Y N -1.268 119.035 120.300 0.005 0.000 2.531 88 Y HA 0.254 4.804 4.550 0.000 0.000 0.249 88 Y C 1.191 177.093 175.900 0.004 0.000 1.168 88 Y CA -0.592 57.511 58.100 0.005 0.000 1.226 88 Y CB 0.176 38.640 38.460 0.006 0.000 1.177 88 Y HN -0.040 nan 8.280 nan 0.000 0.527 89 R N 1.199 121.761 120.500 0.103 0.000 2.582 89 R HA 0.119 4.459 4.340 -0.000 0.000 0.271 89 R C -0.333 175.987 176.300 0.034 0.000 1.078 89 R CA -0.402 55.738 56.100 0.066 0.000 1.127 89 R CB 0.449 30.776 30.300 0.046 0.000 1.038 89 R HN 0.166 nan 8.270 nan 0.000 0.500 100 L N 0.966 122.207 121.223 0.030 0.000 2.466 100 L HA 0.594 4.934 4.340 -0.000 0.000 0.257 100 L C 1.348 178.241 176.870 0.039 0.000 1.189 100 L CA -0.653 54.209 54.840 0.036 0.000 0.813 100 L CB -0.181 41.899 42.059 0.035 0.000 1.118 100 L HN 0.377 nan 8.230 nan 0.000 0.471 101 A N 1.278 124.126 122.820 0.046 0.000 2.587 101 A HA 0.227 4.547 4.320 -0.000 0.000 0.235 101 A C 0.757 178.366 177.584 0.041 0.000 1.044 101 A CA 0.488 52.553 52.037 0.046 0.000 0.754 101 A CB -0.266 18.767 19.000 0.055 0.000 0.968 101 A HN 0.809 nan 8.150 nan 0.000 0.509 102 S N 2.019 117.741 115.700 0.037 0.000 2.669 102 S HA 0.453 4.923 4.470 -0.000 0.000 0.270 102 S C 0.459 175.081 174.600 0.036 0.000 1.225 102 S CA 0.030 58.252 58.200 0.036 0.000 0.991 102 S CB 0.454 63.672 63.200 0.030 0.000 0.987 102 S HN 0.823 nan 8.310 nan 0.000 0.552 103 T N 2.479 117.055 114.554 0.037 0.000 2.916 103 T HA 0.367 4.717 4.350 -0.000 0.000 0.303 103 T C -0.172 174.540 174.700 0.020 0.000 1.025 103 T CA 0.154 62.272 62.100 0.031 0.000 1.142 103 T CB 0.545 69.434 68.868 0.035 0.000 0.947 103 T HN 0.651 nan 8.240 nan 0.000 0.544 104 S N 3.898 119.606 115.700 0.014 0.000 2.733 104 S HA 0.548 5.018 4.470 -0.000 0.000 0.294 104 S C -1.044 173.550 174.600 -0.010 0.000 1.149 104 S CA -0.891 57.310 58.200 0.001 0.000 1.034 104 S CB 0.156 63.358 63.200 0.004 0.000 1.015 104 S HN 0.436 nan 8.310 nan 0.000 0.486 105 I N 6.191 126.751 120.570 -0.017 0.000 2.404 105 I HA 0.494 4.664 4.170 -0.000 0.000 0.293 105 I C -1.816 174.277 176.117 -0.039 0.000 0.992 105 I CA -2.341 58.945 61.300 -0.023 0.000 1.149 105 I CB 1.117 39.108 38.000 -0.014 0.000 1.315 105 I HN 0.515 nan 8.210 nan 0.000 0.446 106 P HA 0.194 nan 4.420 nan 0.000 0.271 106 P C -0.465 176.808 177.300 -0.045 0.000 1.233 106 P CA -0.487 62.570 63.100 -0.071 0.000 0.789 106 P CB 0.521 32.169 31.700 -0.087 0.000 0.951 107 A N 0.520 123.312 122.820 -0.046 0.000 2.520 107 A HA 0.425 4.745 4.320 -0.000 0.000 0.245 107 A C 1.405 178.974 177.584 -0.025 0.000 1.072 107 A CA 0.797 52.815 52.037 -0.032 0.000 0.761 107 A CB -1.217 17.764 19.000 -0.033 0.000 1.004 107 A HN 0.942 nan 8.150 nan 0.000 0.499 108 G N 1.162 109.951 108.800 -0.018 0.000 2.259 108 G HA2 0.244 4.204 3.960 -0.000 0.000 0.217 108 G HA3 0.244 4.204 3.960 -0.000 0.000 0.217 108 G C 1.705 176.599 174.900 -0.010 0.000 1.001 108 G CA 0.697 45.790 45.100 -0.012 0.000 0.627 108 G HN 3.045 nan 8.290 nan 0.000 0.501 109 G N -0.087 108.705 108.800 -0.013 0.000 2.598 109 G HA2 0.091 4.051 3.960 -0.000 0.000 0.244 109 G HA3 0.091 4.051 3.960 -0.000 0.000 0.244 109 G C 0.653 175.549 174.900 -0.007 0.000 1.302 109 G CA 1.309 46.403 45.100 -0.010 0.000 0.903 109 G HN 1.976 nan 8.290 nan 0.000 0.575 110 I N -3.292 117.275 120.570 -0.005 0.000 4.310 110 I HA 0.399 4.569 4.170 -0.000 0.000 0.328 110 I C -0.258 175.858 176.117 -0.001 0.000 1.406 110 I CA -0.341 60.957 61.300 -0.003 0.000 1.174 110 I CB 0.902 38.899 38.000 -0.005 0.000 1.279 110 I HN 0.163 nan 8.210 nan 0.000 0.471 111 D N 2.804 123.203 120.400 -0.001 0.000 2.450 111 D HA 0.014 4.654 4.640 -0.000 0.000 0.247 111 D C 0.640 176.942 176.300 0.002 0.000 1.162 111 D CA 1.051 55.052 54.000 0.001 0.000 0.879 111 D CB 0.677 41.478 40.800 0.001 0.000 1.163 111 D HN 0.335 nan 8.370 nan 0.000 0.472 112 D N 0.042 120.444 120.400 0.004 0.000 3.039 112 D HA -0.230 4.410 4.640 -0.000 0.000 0.222 112 D C -0.395 175.910 176.300 0.008 0.000 1.179 112 D CA 1.223 55.226 54.000 0.006 0.000 0.880 112 D CB -0.533 40.270 40.800 0.005 0.000 1.115 112 D HN 0.494 nan 8.370 nan 0.000 0.416 113 A N -0.506 122.318 122.820 0.008 0.000 2.257 113 A HA 0.603 4.923 4.320 -0.000 0.000 0.289 113 A C -0.172 177.421 177.584 0.015 0.000 1.095 113 A CA -0.491 51.552 52.037 0.011 0.000 0.836 113 A CB 0.760 19.765 19.000 0.009 0.000 1.111 113 A HN 0.429 nan 8.150 nan 0.000 0.497 114 L N 1.931 123.167 121.223 0.020 0.000 2.259 114 L HA 0.512 4.852 4.340 -0.000 0.000 0.288 114 L C -0.712 176.176 176.870 0.030 0.000 1.051 114 L CA -0.021 54.836 54.840 0.029 0.000 0.824 114 L CB 0.615 42.696 42.059 0.038 0.000 1.206 114 L HN 0.309 nan 8.230 nan 0.000 0.429 115 V N 6.997 126.927 119.914 0.028 0.000 2.432 115 V HA 0.341 4.461 4.120 -0.000 0.000 0.275 115 V C 0.447 176.566 176.094 0.042 0.000 1.043 115 V CA -0.279 62.037 62.300 0.027 0.000 0.925 115 V CB 1.188 33.020 31.823 0.015 0.000 0.985 115 V HN 0.584 nan 8.190 nan 0.000 0.466 116 I N 6.246 126.843 120.570 0.045 0.000 2.306 116 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 116 I C -0.096 176.048 176.117 0.045 0.000 1.036 116 I CA -0.289 61.049 61.300 0.062 0.000 1.221 116 I CB 0.995 39.025 38.000 0.051 0.000 1.385 116 I HN 0.379 nan 8.210 nan 0.000 0.472 117 L N 7.060 128.312 121.223 0.049 0.000 2.410 117 L HA 0.323 4.663 4.340 -0.000 0.000 0.273 117 L C -0.311 176.586 176.870 0.044 0.000 1.152 117 L CA -0.381 54.480 54.840 0.035 0.000 0.855 117 L CB 0.913 42.988 42.059 0.027 0.000 1.129 117 L HN 0.315 nan 8.230 nan 0.000 0.463 118 V N 2.235 122.168 119.914 0.031 0.000 2.487 118 V HA 0.469 4.588 4.120 -0.000 0.000 0.298 118 V C -0.573 175.536 176.094 0.025 0.000 1.028 118 V CA -0.591 61.726 62.300 0.029 0.000 0.860 118 V CB 1.909 33.739 31.823 0.012 0.000 0.991 118 V HN 0.649 nan 8.190 nan 0.000 0.427 119 D N 1.509 121.927 120.400 0.031 0.000 2.523 119 D HA 0.352 4.992 4.640 -0.000 0.000 0.236 119 D C 0.313 176.627 176.300 0.023 0.000 1.094 119 D CA -0.375 53.640 54.000 0.025 0.000 0.942 119 D CB 2.551 43.371 40.800 0.033 0.000 1.447 119 D HN 0.611 nan 8.370 nan 0.000 0.479 120 D N -0.220 120.189 120.400 0.015 0.000 2.110 120 D HA -0.041 4.599 4.640 -0.000 0.000 0.202 120 D C 0.301 176.615 176.300 0.023 0.000 0.975 120 D CA 0.852 54.859 54.000 0.012 0.000 0.839 120 D CB 0.031 40.829 40.800 -0.004 0.000 0.996 120 D HN 0.091 nan 8.370 nan 0.000 0.464 121 V N 1.035 120.968 119.914 0.032 0.000 2.531 121 V HA 0.293 4.413 4.120 -0.000 0.000 0.301 121 V C -0.840 175.295 176.094 0.068 0.000 1.034 121 V CA -1.056 61.265 62.300 0.036 0.000 0.865 121 V CB 2.084 33.919 31.823 0.020 0.000 0.995 121 V HN 0.148 nan 8.190 nan 0.000 0.424 122 L N 5.582 126.849 121.223 0.074 0.000 2.259 122 L HA 0.441 4.781 4.340 -0.000 0.000 0.288 122 L C -0.326 176.648 176.870 0.174 0.000 1.051 122 L CA 0.443 55.346 54.840 0.105 0.000 0.824 122 L CB 0.369 42.475 42.059 0.078 0.000 1.206 122 L HN 0.693 nan 8.230 nan 0.000 0.429 123 Y N 2.373 122.693 120.300 0.033 0.000 2.740 123 Y HA 0.124 4.674 4.550 0.000 0.000 0.199 123 Y C 2.088 178.021 175.900 0.054 0.000 0.981 123 Y CA 0.821 58.948 58.100 0.045 0.000 1.479 123 Y CB -0.359 38.116 38.460 0.026 0.000 1.152 123 Y HN 0.667 nan 8.280 nan 0.000 0.472 124 S N -0.257 115.421 115.700 -0.035 0.000 2.383 124 S HA 0.103 4.573 4.470 -0.000 0.000 0.227 124 S C 1.808 176.401 174.600 -0.012 0.000 1.026 124 S CA 1.452 59.581 58.200 -0.118 0.000 0.981 124 S CB -0.649 62.421 63.200 -0.217 0.000 0.818 124 S HN 1.260 nan 8.310 nan 0.000 0.472 125 G N 1.217 110.031 108.800 0.024 0.000 2.194 125 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.236 125 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.236 125 G C 0.953 175.861 174.900 0.013 0.000 0.987 125 G CA 0.316 45.431 45.100 0.025 0.000 0.635 125 G HN 0.503 nan 8.290 nan 0.000 0.520 126 R N 0.685 121.184 120.500 -0.001 0.000 2.115 126 R HA 0.096 4.436 4.340 -0.000 0.000 0.230 126 R C 2.764 179.074 176.300 0.017 0.000 1.111 126 R CA 1.556 57.657 56.100 0.001 0.000 0.976 126 R CB -0.304 29.988 30.300 -0.014 0.000 0.870 126 R HN 0.382 nan 8.270 nan 0.000 0.445 127 S N 0.136 115.850 115.700 0.023 0.000 2.368 127 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 127 S C 1.991 176.605 174.600 0.023 0.000 1.030 127 S CA 1.177 59.395 58.200 0.031 0.000 0.999 127 S CB -0.045 63.178 63.200 0.038 0.000 0.844 127 S HN 0.083 nan 8.310 nan 0.000 0.459 128 V N 2.019 121.946 119.914 0.022 0.000 2.427 128 V HA -0.102 4.018 4.120 -0.000 0.000 0.248 128 V C 2.639 178.735 176.094 0.003 0.000 1.051 128 V CA 1.409 63.717 62.300 0.014 0.000 1.048 128 V CB -0.605 31.231 31.823 0.021 0.000 0.666 128 V HN 0.344 nan 8.190 nan 0.000 0.456 129 R N 0.475 120.980 120.500 0.008 0.000 2.073 129 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 129 R C 2.453 178.756 176.300 0.006 0.000 1.134 129 R CA 2.029 58.133 56.100 0.007 0.000 0.952 129 R CB -0.658 29.649 30.300 0.013 0.000 0.850 129 R HN 0.521 nan 8.270 nan 0.000 0.433 130 S N 0.698 116.411 115.700 0.021 0.000 2.370 130 S HA -0.164 4.306 4.470 -0.000 0.000 0.226 130 S C 2.023 176.586 174.600 -0.061 0.000 1.033 130 S CA 1.364 59.587 58.200 0.039 0.000 1.011 130 S CB -0.300 62.948 63.200 0.080 0.000 0.852 130 S HN 0.557 nan 8.310 nan 0.000 0.457 131 A N 1.527 124.310 122.820 -0.061 0.000 1.908 131 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 131 A C 1.998 179.500 177.584 -0.137 0.000 1.181 131 A CA 1.204 53.177 52.037 -0.106 0.000 0.627 131 A CB -0.666 18.305 19.000 -0.049 0.000 0.818 131 A HN 0.368 nan 8.150 nan 0.000 0.445 132 L N 0.438 121.610 121.223 -0.084 0.000 2.042 132 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 132 L C 1.966 178.770 176.870 -0.109 0.000 1.076 132 L CA 2.064 56.861 54.840 -0.072 0.000 0.749 132 L CB -1.375 40.663 42.059 -0.034 0.000 0.893 132 L HN 0.394 nan 8.230 nan 0.000 0.432 133 D N -0.524 119.801 120.400 -0.125 0.000 2.097 133 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 133 D C 2.207 178.272 176.300 -0.392 0.000 0.989 133 D CA 1.497 55.418 54.000 -0.132 0.000 0.827 133 D CB -0.058 40.770 40.800 0.047 0.000 0.966 133 D HN 0.302 nan 8.370 nan 0.000 0.456 134 A N 0.977 123.279 122.820 -0.862 0.000 1.933 134 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 134 A C 2.380 179.717 177.584 -0.411 0.000 1.175 134 A CA 0.808 52.151 52.037 -1.156 0.000 0.628 134 A CB -0.815 17.577 19.000 -1.013 0.000 0.814 134 A HN 0.205 nan 8.150 nan 0.000 0.444 135 L N -0.325 120.746 121.223 -0.254 0.000 2.079 135 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 135 L C 2.893 179.714 176.870 -0.081 0.000 1.081 135 L CA 1.935 56.699 54.840 -0.126 0.000 0.752 135 L CB -0.357 41.651 42.059 -0.086 0.000 0.896 135 L HN 0.651 nan 8.230 nan 0.000 0.433 136 R N -1.047 119.407 120.500 -0.077 0.000 2.193 136 R HA -0.111 4.229 4.340 -0.000 0.000 0.213 136 R C 1.279 177.576 176.300 -0.006 0.000 1.055 136 R CA 1.202 57.284 56.100 -0.029 0.000 0.995 136 R CB -0.387 29.905 30.300 -0.014 0.000 0.893 136 R HN 0.248 nan 8.270 nan 0.000 0.459 137 D N 0.744 121.143 120.400 -0.002 0.000 2.269 137 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 137 D C 1.789 178.102 176.300 0.020 0.000 0.963 137 D CA 0.803 54.828 54.000 0.040 0.000 0.864 137 D CB 0.335 41.205 40.800 0.116 0.000 0.936 137 D HN 0.137 nan 8.370 nan 0.000 0.505 138 V N -0.443 119.467 119.914 -0.007 0.000 2.426 138 V HA 0.274 4.394 4.120 -0.000 0.000 0.242 138 V C 1.411 177.503 176.094 -0.003 0.000 1.036 138 V CA 1.393 63.690 62.300 -0.005 0.000 1.044 138 V CB 0.240 32.051 31.823 -0.019 0.000 0.688 138 V HN 0.322 nan 8.190 nan 0.000 0.462 139 G N -0.904 107.892 108.800 -0.007 0.000 2.356 139 G HA2 0.320 4.280 3.960 -0.000 0.000 0.281 139 G HA3 0.320 4.280 3.960 -0.000 0.000 0.281 139 G C -1.470 173.427 174.900 -0.005 0.000 1.246 139 G CA -0.642 44.456 45.100 -0.003 0.000 0.889 139 G HN -0.073 nan 8.290 nan 0.000 0.486 140 R N 1.485 121.983 120.500 -0.002 0.000 2.443 140 R HA 0.436 4.776 4.340 -0.000 0.000 0.287 140 R C -2.670 173.630 176.300 -0.000 0.000 1.425 140 R CA -1.605 54.494 56.100 -0.001 0.000 1.300 140 R CB 1.198 31.499 30.300 0.001 0.000 1.129 140 R HN 0.280 nan 8.270 nan 0.000 0.577 141 P HA 0.103 nan 4.420 nan 0.000 0.270 141 P C 0.455 177.758 177.300 0.005 0.000 1.223 141 P CA -0.220 62.882 63.100 0.002 0.000 0.785 141 P CB 0.802 32.503 31.700 0.002 0.000 0.923 142 R N 1.311 121.816 120.500 0.007 0.000 2.092 142 R HA 0.071 4.411 4.340 -0.000 0.000 0.231 142 R C 0.160 176.466 176.300 0.010 0.000 1.119 142 R CA 1.322 57.427 56.100 0.008 0.000 0.970 142 R CB -0.126 30.180 30.300 0.010 0.000 0.864 142 R HN 0.616 nan 8.270 nan 0.000 0.440 143 A N -0.537 122.291 122.820 0.013 0.000 2.610 143 A HA 0.563 4.883 4.320 -0.000 0.000 0.291 143 A C -1.597 175.998 177.584 0.019 0.000 1.086 143 A CA -0.690 51.355 52.037 0.014 0.000 0.677 143 A CB 2.089 21.100 19.000 0.018 0.000 1.278 143 A HN -0.014 nan 8.150 nan 0.000 0.414 144 V N 1.084 121.009 119.914 0.019 0.000 2.638 144 V HA 0.560 4.680 4.120 -0.000 0.000 0.306 144 V C -0.267 175.847 176.094 0.034 0.000 1.052 144 V CA -0.421 61.893 62.300 0.024 0.000 0.885 144 V CB 1.527 33.357 31.823 0.012 0.000 0.999 144 V HN 0.980 nan 8.190 nan 0.000 0.424 145 Q N 2.269 122.106 119.800 0.060 0.000 2.495 145 Q HA 0.799 5.139 4.340 -0.000 0.000 0.283 145 Q C -1.640 174.421 176.000 0.100 0.000 1.097 145 Q CA -1.033 54.820 55.803 0.083 0.000 0.836 145 Q CB 2.975 31.809 28.738 0.160 0.000 1.426 145 Q HN 0.544 nan 8.270 nan 0.000 0.459 146 L N 0.387 121.680 121.223 0.117 0.000 2.438 146 L HA 0.774 5.114 4.340 -0.000 0.000 0.270 146 L C -1.887 175.107 176.870 0.207 0.000 0.972 146 L CA -0.249 54.661 54.840 0.116 0.000 0.831 146 L CB 1.836 43.933 42.059 0.062 0.000 1.273 146 L HN 0.675 nan 8.230 nan 0.000 0.405 147 A N 4.894 127.834 122.820 0.200 0.000 2.331 147 A HA 0.853 5.173 4.320 -0.000 0.000 0.320 147 A C -1.098 176.553 177.584 0.111 0.000 1.138 147 A CA -0.148 52.019 52.037 0.217 0.000 0.790 147 A CB 1.491 20.568 19.000 0.127 0.000 1.206 147 A HN 1.364 nan 8.150 nan 0.000 0.470 148 V N 1.314 121.291 119.914 0.105 0.000 2.925 148 V HA 0.591 4.711 4.120 -0.000 0.000 0.311 148 V C 0.427 176.556 176.094 0.058 0.000 1.104 148 V CA -0.582 61.758 62.300 0.067 0.000 0.954 148 V CB 1.409 33.268 31.823 0.060 0.000 1.022 148 V HN 0.883 nan 8.190 nan 0.000 0.427 149 L N 3.962 125.209 121.223 0.040 0.000 2.072 149 L HA 0.293 4.633 4.340 -0.000 0.000 0.205 149 L C 0.639 177.527 176.870 0.029 0.000 1.079 149 L CA 2.011 56.871 54.840 0.033 0.000 0.752 149 L CB 0.313 42.386 42.059 0.023 0.000 0.906 149 L HN 0.663 nan 8.230 nan 0.000 0.436 150 V N 0.190 120.118 119.914 0.023 0.000 2.588 150 V HA 0.346 4.466 4.120 -0.000 0.000 0.304 150 V C -1.155 174.952 176.094 0.021 0.000 1.042 150 V CA -0.994 61.314 62.300 0.013 0.000 0.877 150 V CB 1.623 33.442 31.823 -0.007 0.000 0.996 150 V HN 0.053 nan 8.190 nan 0.000 0.425 151 D N 3.755 124.168 120.400 0.021 0.000 2.349 151 D HA 0.374 5.014 4.640 -0.000 0.000 0.232 151 D C 0.586 176.900 176.300 0.023 0.000 1.071 151 D CA -0.698 53.321 54.000 0.032 0.000 0.832 151 D CB 1.538 42.358 40.800 0.033 0.000 1.086 151 D HN 0.636 nan 8.370 nan 0.000 0.504 152 R N 2.786 123.304 120.500 0.029 0.000 2.546 152 R HA 0.504 4.844 4.340 -0.000 0.000 0.320 152 R C 1.016 177.393 176.300 0.129 0.000 1.021 152 R CA -0.027 56.079 56.100 0.010 0.000 1.088 152 R CB 0.090 30.314 30.300 -0.127 0.000 1.278 152 R HN 0.436 nan 8.270 nan 0.000 0.557 153 G N 1.017 109.898 108.800 0.136 0.000 2.698 153 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.233 153 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.233 153 G C -0.310 174.778 174.900 0.313 0.000 1.352 153 G CA -0.221 44.947 45.100 0.113 0.000 0.879 153 G HN 0.647 nan 8.290 nan 0.000 0.567 154 H N -1.899 117.253 119.070 0.137 0.000 2.882 154 H HA -0.140 4.416 4.556 -0.000 0.000 0.314 154 H C 1.190 176.557 175.328 0.065 0.000 1.270 154 H CA 1.208 57.336 56.048 0.134 0.000 1.165 154 H CB -0.956 28.967 29.762 0.267 0.000 1.436 154 H HN 0.763 nan 8.280 nan 0.000 0.431 155 R N 1.170 121.730 120.500 0.100 0.000 2.585 155 R HA 0.010 4.350 4.340 -0.000 0.000 0.275 155 R C 1.276 177.585 176.300 0.016 0.000 1.018 155 R CA 0.662 56.791 56.100 0.049 0.000 1.072 155 R CB 0.407 30.724 30.300 0.028 0.000 0.953 155 R HN 0.480 nan 8.270 nan 0.000 0.419 156 E N 2.574 122.768 120.200 -0.009 0.000 2.489 156 E HA 0.144 4.494 4.350 -0.000 0.000 0.204 156 E C -0.275 176.318 176.600 -0.011 0.000 1.006 156 E CA 0.115 56.504 56.400 -0.018 0.000 0.936 156 E CB 0.487 30.160 29.700 -0.045 0.000 1.002 156 E HN 0.350 nan 8.360 nan 0.000 0.488 157 L N 1.141 122.362 121.223 -0.004 0.000 2.371 157 L HA 0.367 4.707 4.340 -0.000 0.000 0.262 157 L C -2.311 174.560 176.870 0.002 0.000 1.006 157 L CA -2.280 52.559 54.840 -0.001 0.000 0.818 157 L CB 2.269 44.328 42.059 0.000 0.000 1.354 157 L HN -0.220 nan 8.230 nan 0.000 0.415 158 P HA 0.172 nan 4.420 nan 0.000 0.228 158 P C -0.759 176.541 177.300 0.000 0.000 1.748 158 P CA 0.256 63.356 63.100 -0.001 0.000 0.909 158 P CB -0.236 31.462 31.700 -0.002 0.000 1.882 159 L N 1.592 122.817 121.223 0.004 0.000 2.334 159 L HA 0.625 4.965 4.340 -0.000 0.000 0.272 159 L C 0.781 177.655 176.870 0.006 0.000 1.020 159 L CA -0.961 53.882 54.840 0.006 0.000 0.812 159 L CB 1.654 43.720 42.059 0.012 0.000 1.264 159 L HN 0.107 nan 8.230 nan 0.000 0.439 160 R N 1.497 121.998 120.500 0.002 0.000 2.710 160 R HA 0.815 5.155 4.340 -0.000 0.000 0.270 160 R C -1.483 174.814 176.300 -0.005 0.000 1.021 160 R CA -0.754 55.345 56.100 -0.001 0.000 0.889 160 R CB 1.500 31.792 30.300 -0.014 0.000 1.243 160 R HN 0.526 nan 8.270 nan 0.000 0.464 161 A N 0.987 123.806 122.820 -0.002 0.000 2.331 161 A HA 0.267 4.587 4.320 -0.000 0.000 0.283 161 A C -0.062 177.484 177.584 -0.065 0.000 1.142 161 A CA -0.648 51.390 52.037 0.001 0.000 0.812 161 A CB 0.283 19.304 19.000 0.036 0.000 1.074 161 A HN 0.901 nan 8.150 nan 0.000 0.497 162 D N 0.232 120.551 120.400 -0.135 0.000 2.183 162 D HA -0.035 4.605 4.640 -0.000 0.000 0.203 162 D C -0.641 175.296 176.300 -0.604 0.000 0.969 162 D CA 1.833 55.586 54.000 -0.411 0.000 0.842 162 D CB 0.081 40.532 40.800 -0.581 0.000 0.957 162 D HN 0.660 nan 8.370 nan 0.000 0.484 163 Y N -0.243 120.067 120.300 0.017 0.000 2.373 163 Y HA 0.455 5.005 4.550 -0.000 0.000 0.336 163 Y C -0.327 175.584 175.900 0.019 0.000 0.979 163 Y CA -0.952 57.159 58.100 0.019 0.000 1.080 163 Y CB 2.206 40.680 38.460 0.023 0.000 1.190 163 Y HN -0.405 nan 8.280 nan 0.000 0.446 164 V N 2.151 122.154 119.914 0.147 0.000 2.623 164 V HA 0.448 4.568 4.120 -0.000 0.000 0.304 164 V C 0.616 176.758 176.094 0.078 0.000 1.054 164 V CA -0.409 61.944 62.300 0.089 0.000 0.882 164 V CB 1.781 33.632 31.823 0.047 0.000 1.002 164 V HN 1.064 nan 8.190 nan 0.000 0.424 165 G N 3.420 112.259 108.800 0.064 0.000 2.424 165 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.214 165 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.214 165 G C 0.485 175.405 174.900 0.034 0.000 1.202 165 G CA 0.618 45.747 45.100 0.049 0.000 0.793 165 G HN 0.513 nan 8.290 nan 0.000 0.534 166 K N 0.284 120.699 120.400 0.026 0.000 2.513 166 K HA 0.273 4.593 4.320 -0.000 0.000 0.251 166 K C -1.574 175.034 176.600 0.012 0.000 0.939 166 K CA -0.601 55.696 56.287 0.016 0.000 0.793 166 K CB 1.319 33.825 32.500 0.009 0.000 1.241 166 K HN 0.143 nan 8.250 nan 0.000 0.431 167 N N 1.844 120.549 118.700 0.009 0.000 2.408 167 N HA 0.191 4.931 4.740 -0.000 0.000 0.257 167 N C -1.306 174.203 175.510 -0.001 0.000 1.064 167 N CA -0.393 52.661 53.050 0.005 0.000 0.952 167 N CB 1.423 39.912 38.487 0.003 0.000 1.093 167 N HN 0.072 nan 8.380 nan 0.000 0.490 168 V N 4.134 124.046 119.914 -0.004 0.000 2.326 168 V HA 0.352 4.472 4.120 -0.000 0.000 0.281 168 V C -2.143 173.949 176.094 -0.003 0.000 1.015 168 V CA -1.944 60.349 62.300 -0.011 0.000 0.823 168 V CB 1.170 32.977 31.823 -0.028 0.000 1.009 168 V HN 0.568 nan 8.190 nan 0.000 0.436 169 P HA 0.260 nan 4.420 nan 0.000 0.264 169 P C -0.053 177.265 177.300 0.030 0.000 1.193 169 P CA 0.433 63.542 63.100 0.015 0.000 0.763 169 P CB 0.463 32.166 31.700 0.005 0.000 0.810 170 T N -1.045 113.566 114.554 0.094 0.000 2.864 170 T HA 0.625 4.974 4.350 -0.000 0.000 0.299 170 T C -0.314 174.505 174.700 0.199 0.000 1.166 170 T CA -0.871 61.278 62.100 0.081 0.000 1.007 170 T CB 1.304 70.156 68.868 -0.027 0.000 1.219 170 T HN 0.284 nan 8.240 nan 0.000 0.506 171 S N 0.250 115.986 115.700 0.061 0.000 2.654 171 S HA 0.430 4.900 4.470 -0.000 0.000 0.283 171 S C 1.147 175.672 174.600 -0.124 0.000 1.180 171 S CA -0.847 57.380 58.200 0.045 0.000 1.021 171 S CB 1.239 64.454 63.200 0.026 0.000 1.018 171 S HN 0.646 nan 8.310 nan 0.000 0.532 172 R N 1.515 121.925 120.500 -0.151 0.000 2.159 172 R HA -0.055 4.285 4.340 -0.000 0.000 0.237 172 R C 2.387 178.643 176.300 -0.073 0.000 1.131 172 R CA 1.674 57.673 56.100 -0.168 0.000 0.982 172 R CB -1.678 28.577 30.300 -0.075 0.000 0.868 172 R HN 0.897 nan 8.270 nan 0.000 0.453 173 S N -0.571 115.098 115.700 -0.050 0.000 2.561 173 S HA 0.046 4.516 4.470 -0.000 0.000 0.225 173 S C 0.502 175.071 174.600 -0.053 0.000 0.977 173 S CA -0.082 58.098 58.200 -0.033 0.000 0.926 173 S CB 0.201 63.390 63.200 -0.017 0.000 0.769 173 S HN 0.212 nan 8.310 nan 0.000 0.533 174 E N 1.011 121.157 120.200 -0.090 0.000 2.283 174 E HA 0.571 4.921 4.350 -0.000 0.000 0.271 174 E C -0.947 175.544 176.600 -0.183 0.000 1.031 174 E CA -0.462 55.867 56.400 -0.119 0.000 0.868 174 E CB 1.519 31.149 29.700 -0.116 0.000 1.094 174 E HN 0.144 nan 8.360 nan 0.000 0.401 175 S N 0.882 116.445 115.700 -0.228 0.000 2.521 175 S HA 0.424 4.894 4.470 -0.000 0.000 0.295 175 S C -0.982 173.302 174.600 -0.527 0.000 1.098 175 S CA -0.735 57.255 58.200 -0.351 0.000 0.999 175 S CB 1.495 64.527 63.200 -0.279 0.000 1.034 175 S HN 0.221 nan 8.310 nan 0.000 0.483 176 V N 3.593 123.204 119.914 -0.505 0.000 2.459 176 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 176 V C -0.865 175.005 176.094 -0.373 0.000 1.029 176 V CA -0.651 61.410 62.300 -0.398 0.000 0.874 176 V CB 1.229 32.908 31.823 -0.241 0.000 0.985 176 V HN 0.912 nan 8.190 nan 0.000 0.438 177 H N 2.184 121.227 119.070 -0.045 0.000 2.589 177 H HA 0.579 5.135 4.556 -0.000 0.000 0.335 177 H C -0.808 174.506 175.328 -0.024 0.000 1.019 177 H CA -0.806 55.223 56.048 -0.031 0.000 1.213 177 H CB 2.064 31.812 29.762 -0.022 0.000 1.472 177 H HN 0.451 nan 8.280 nan 0.000 0.508 178 V N 4.968 124.941 119.914 0.099 0.000 2.407 178 V HA 0.295 4.415 4.120 -0.000 0.000 0.278 178 V C 0.061 176.179 176.094 0.039 0.000 1.037 178 V CA -0.649 61.680 62.300 0.048 0.000 0.900 178 V CB 0.828 32.664 31.823 0.022 0.000 0.983 178 V HN 0.698 nan 8.190 nan 0.000 0.459 179 R N 5.752 126.276 120.500 0.040 0.000 2.445 179 R HA 0.716 5.056 4.340 -0.000 0.000 0.308 179 R C -1.160 175.167 176.300 0.046 0.000 0.961 179 R CA -0.575 55.549 56.100 0.039 0.000 0.862 179 R CB 1.998 32.322 30.300 0.039 0.000 1.144 179 R HN 0.554 nan 8.270 nan 0.000 0.447 180 L N 1.847 123.113 121.223 0.073 0.000 2.370 180 L HA 0.473 4.813 4.340 -0.000 0.000 0.266 180 L C 1.724 178.659 176.870 0.108 0.000 1.002 180 L CA -0.896 54.001 54.840 0.095 0.000 0.818 180 L CB 2.451 44.593 42.059 0.139 0.000 1.325 180 L HN 0.528 nan 8.230 nan 0.000 0.418 181 R N 0.847 121.384 120.500 0.062 0.000 2.136 181 R HA -0.248 4.092 4.340 -0.000 0.000 0.242 181 R C 1.546 177.848 176.300 0.004 0.000 1.131 181 R CA 2.459 58.575 56.100 0.027 0.000 0.937 181 R CB 0.034 30.339 30.300 0.008 0.000 0.863 181 R HN 0.657 nan 8.270 nan 0.000 0.435 182 E N -1.212 118.971 120.200 -0.028 0.000 2.171 182 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 182 E C 1.761 178.183 176.600 -0.297 0.000 0.997 182 E CA 1.605 57.893 56.400 -0.187 0.000 0.810 182 E CB -0.099 29.432 29.700 -0.283 0.000 0.738 182 E HN 0.593 nan 8.360 nan 0.000 0.467 183 H N -1.166 117.901 119.070 -0.004 0.000 2.557 183 H HA 0.172 4.728 4.556 0.000 0.000 0.281 183 H C 0.602 175.926 175.328 -0.007 0.000 0.990 183 H CA 0.848 56.893 56.048 -0.004 0.000 1.278 183 H CB 0.711 30.471 29.762 -0.003 0.000 1.451 183 H HN 0.138 nan 8.280 nan 0.000 0.516 184 D N -0.878 119.590 120.400 0.113 0.000 2.500 184 D HA 0.146 4.786 4.640 -0.000 0.000 0.218 184 D C 1.573 177.892 176.300 0.032 0.000 1.140 184 D CA 0.831 54.869 54.000 0.063 0.000 0.830 184 D CB 1.921 42.758 40.800 0.062 0.000 1.055 184 D HN 0.473 nan 8.370 nan 0.000 0.512 185 G N 1.639 110.453 108.800 0.023 0.000 2.383 185 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.229 185 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.229 185 G C 0.607 175.514 174.900 0.012 0.000 1.089 185 G CA -0.158 44.948 45.100 0.009 0.000 0.640 185 G HN 0.292 nan 8.290 nan 0.000 0.510 186 R N 0.487 120.998 120.500 0.019 0.000 2.725 186 R HA 0.462 4.802 4.340 -0.000 0.000 0.277 186 R C -1.484 174.832 176.300 0.027 0.000 0.987 186 R CA -0.955 55.157 56.100 0.019 0.000 0.901 186 R CB 1.353 31.662 30.300 0.016 0.000 1.207 186 R HN 0.155 nan 8.270 nan 0.000 0.463 187 D N 0.417 120.832 120.400 0.025 0.000 2.382 187 D HA 0.466 5.106 4.640 -0.000 0.000 0.240 187 D C 0.491 176.806 176.300 0.025 0.000 1.146 187 D CA 0.941 54.958 54.000 0.028 0.000 0.897 187 D CB 1.438 42.252 40.800 0.024 0.000 1.197 187 D HN 0.713 nan 8.370 nan 0.000 0.432 188 G N -1.181 107.635 108.800 0.026 0.000 2.337 188 G HA2 0.395 4.355 3.960 -0.000 0.000 0.298 188 G HA3 0.395 4.355 3.960 -0.000 0.000 0.298 188 G C -1.879 173.037 174.900 0.027 0.000 1.335 188 G CA -0.712 44.403 45.100 0.024 0.000 0.875 188 G HN 0.416 nan 8.290 nan 0.000 0.579 189 V N -0.662 119.265 119.914 0.022 0.000 2.808 189 V HA 0.774 4.894 4.120 -0.000 0.000 0.308 189 V C -0.392 175.711 176.094 0.016 0.000 1.099 189 V CA -0.738 61.574 62.300 0.021 0.000 0.920 189 V CB 1.734 33.561 31.823 0.007 0.000 1.014 189 V HN 0.952 nan 8.190 nan 0.000 0.425 190 V N 4.763 124.690 119.914 0.021 0.000 2.789 190 V HA 0.568 4.688 4.120 -0.000 0.000 0.311 190 V C -0.482 175.583 176.094 -0.049 0.000 1.073 190 V CA -0.556 61.751 62.300 0.011 0.000 0.921 190 V CB 2.380 34.239 31.823 0.059 0.000 1.009 190 V HN 0.697 nan 8.190 nan 0.000 0.426 191 I N 2.174 122.708 120.570 -0.061 0.000 2.460 191 I HA 0.592 4.762 4.170 -0.000 0.000 0.298 191 I C 0.071 176.137 176.117 -0.085 0.000 0.989 191 I CA 0.075 61.307 61.300 -0.114 0.000 1.173 191 I CB 2.091 40.037 38.000 -0.089 0.000 1.338 191 I HN 0.618 nan 8.210 nan 0.000 0.456 192 S N 4.992 120.617 115.700 -0.125 0.000 2.627 192 S HA 0.734 5.204 4.470 -0.000 0.000 0.283 192 S C -0.722 173.846 174.600 -0.053 0.000 1.127 192 S CA -0.701 57.467 58.200 -0.053 0.000 0.863 192 S CB 2.989 66.201 63.200 0.020 0.000 1.121 192 S HN 0.571 nan 8.310 nan 0.000 0.479 193 R N 0.000 120.490 120.500 -0.016 0.000 2.786 193 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 193 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 193 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 193 R HN 0.000 nan 8.270 nan 0.000 0.535