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 2rek_1_A DATA FIRST_RESID 12 DATA SEQUENCE ADARRNYDRI IEAAAAEVAR HGADASLEEI ARRAGVGSAT LHRHFPSRWG DATA SEQUENCE LLQAVFQERV AQLCDEARSL AAEHPPATAL TRWLTSLAVF GAVTRGAARS DATA SEQUENCE LXXXXXXXXX AALDSRCEQL LTEAGADLLA RAQEDGTVRD DVTALELLSL DATA SEQUENCE ANAVSLAAEH TPDAAHHATR LMGIALGGLG A 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 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.602 177.584 0.029 0.000 1.274 12 A CA 0.000 52.047 52.037 0.017 0.000 0.836 12 A CB 0.000 19.007 19.000 0.012 0.000 0.831 13 D N 1.223 121.644 120.400 0.034 0.000 2.144 13 D HA 0.162 4.802 4.640 -0.000 0.000 0.200 13 D C 1.903 178.241 176.300 0.064 0.000 0.978 13 D CA 2.341 56.367 54.000 0.043 0.000 0.833 13 D CB -0.217 40.607 40.800 0.039 0.000 0.961 13 D HN 1.681 nan 8.370 nan 0.000 0.470 14 A N 0.225 123.095 122.820 0.084 0.000 1.972 14 A HA -0.016 4.303 4.320 -0.000 0.000 0.219 14 A C 2.215 179.889 177.584 0.150 0.000 1.169 14 A CA 2.278 54.409 52.037 0.157 0.000 0.635 14 A CB -0.382 18.720 19.000 0.170 0.000 0.810 14 A HN 0.372 nan 8.150 nan 0.000 0.446 15 R N -0.241 120.312 120.500 0.089 0.000 2.075 15 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 15 R C 2.410 178.773 176.300 0.105 0.000 1.126 15 R CA 2.189 58.330 56.100 0.069 0.000 0.963 15 R CB -1.010 29.296 30.300 0.009 0.000 0.858 15 R HN 0.410 nan 8.270 nan 0.000 0.435 16 R N 1.061 121.603 120.500 0.071 0.000 2.103 16 R HA -0.118 4.222 4.340 -0.000 0.000 0.242 16 R C 1.983 178.313 176.300 0.049 0.000 1.142 16 R CA 1.960 58.096 56.100 0.060 0.000 0.960 16 R CB -1.874 28.452 30.300 0.042 0.000 0.858 16 R HN 0.470 nan 8.270 nan 0.000 0.439 17 N N -0.614 118.104 118.700 0.030 0.000 2.084 17 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 17 N C 1.646 177.092 175.510 -0.108 0.000 1.030 17 N CA 1.690 54.720 53.050 -0.033 0.000 0.849 17 N CB -0.753 37.715 38.487 -0.032 0.000 1.012 17 N HN 0.684 nan 8.380 nan 0.000 0.423 18 Y N 2.153 122.274 120.300 -0.298 0.000 2.069 18 Y HA -0.284 4.266 4.550 -0.000 0.000 0.278 18 Y C 1.707 177.595 175.900 -0.020 0.000 1.175 18 Y CA 1.951 59.912 58.100 -0.232 0.000 1.134 18 Y CB -0.281 38.090 38.460 -0.149 0.000 0.965 18 Y HN 0.018 nan 8.280 nan 0.000 0.498 19 D N -0.118 120.390 120.400 0.180 0.000 2.097 19 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 19 D C 2.277 178.567 176.300 -0.017 0.000 0.989 19 D CA 1.572 55.634 54.000 0.103 0.000 0.827 19 D CB -0.359 40.522 40.800 0.135 0.000 0.966 19 D HN 0.440 nan 8.370 nan 0.000 0.456 20 R N 0.120 120.612 120.500 -0.014 0.000 2.096 20 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 20 R C 2.570 178.835 176.300 -0.059 0.000 1.127 20 R CA 0.572 56.656 56.100 -0.027 0.000 0.968 20 R CB -0.237 30.057 30.300 -0.010 0.000 0.861 20 R HN 0.235 nan 8.270 nan 0.000 0.440 21 I N 0.544 121.063 120.570 -0.085 0.000 2.179 21 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 21 I C 2.137 178.143 176.117 -0.185 0.000 1.088 21 I CA 1.062 62.301 61.300 -0.100 0.000 1.357 21 I CB -0.170 37.816 38.000 -0.024 0.000 1.051 21 I HN 0.117 nan 8.210 nan 0.000 0.409 22 I N 1.017 121.437 120.570 -0.249 0.000 2.202 22 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 22 I C 3.101 179.122 176.117 -0.161 0.000 1.091 22 I CA 1.938 63.065 61.300 -0.288 0.000 1.368 22 I CB -1.658 36.139 38.000 -0.338 0.000 1.058 22 I HN 0.308 nan 8.210 nan 0.000 0.410 23 E N 1.300 121.439 120.200 -0.101 0.000 2.085 23 E HA -0.184 4.165 4.350 -0.000 0.000 0.194 23 E C 2.377 178.947 176.600 -0.051 0.000 0.994 23 E CA 1.732 58.099 56.400 -0.055 0.000 0.801 23 E CB -0.798 28.884 29.700 -0.029 0.000 0.743 23 E HN 0.574 nan 8.360 nan 0.000 0.453 24 A N 0.755 123.540 122.820 -0.060 0.000 1.898 24 A HA 0.299 4.619 4.320 -0.000 0.000 0.216 24 A C 2.845 180.395 177.584 -0.056 0.000 1.181 24 A CA 2.382 54.392 52.037 -0.046 0.000 0.620 24 A CB -0.713 18.261 19.000 -0.042 0.000 0.819 24 A HN 1.016 nan 8.150 nan 0.000 0.442 25 A N -0.014 122.743 122.820 -0.105 0.000 1.902 25 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 25 A C 2.516 180.054 177.584 -0.076 0.000 1.181 25 A CA 2.185 54.147 52.037 -0.125 0.000 0.623 25 A CB -1.065 17.790 19.000 -0.242 0.000 0.818 25 A HN 1.055 nan 8.150 nan 0.000 0.443 26 A N -0.098 122.682 122.820 -0.067 0.000 1.883 26 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 26 A C 2.531 180.125 177.584 0.016 0.000 1.186 26 A CA 2.316 54.347 52.037 -0.011 0.000 0.624 26 A CB -1.102 17.891 19.000 -0.012 0.000 0.822 26 A HN 1.114 nan 8.150 nan 0.000 0.444 27 A N -0.430 122.394 122.820 0.006 0.000 1.933 27 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 27 A C 1.983 179.595 177.584 0.048 0.000 1.175 27 A CA 2.169 54.218 52.037 0.021 0.000 0.628 27 A CB -0.466 18.543 19.000 0.014 0.000 0.814 27 A HN 0.599 nan 8.150 nan 0.000 0.444 28 E N -0.045 120.187 120.200 0.053 0.000 2.028 28 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 28 E C 1.802 178.484 176.600 0.138 0.000 0.988 28 E CA 1.657 58.126 56.400 0.115 0.000 0.799 28 E CB -0.426 29.302 29.700 0.046 0.000 0.755 28 E HN 0.215 nan 8.360 nan 0.000 0.447 29 V N 1.197 121.153 119.914 0.070 0.000 2.332 29 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 29 V C 2.447 178.578 176.094 0.062 0.000 1.055 29 V CA 1.870 64.211 62.300 0.068 0.000 1.038 29 V CB -1.114 30.736 31.823 0.045 0.000 0.651 29 V HN 0.484 nan 8.190 nan 0.000 0.450 30 A N 0.013 122.866 122.820 0.056 0.000 1.948 30 A HA -0.252 4.067 4.320 -0.000 0.000 0.220 30 A C 2.367 179.939 177.584 -0.020 0.000 1.177 30 A CA 2.077 54.135 52.037 0.036 0.000 0.636 30 A CB -0.431 18.594 19.000 0.041 0.000 0.815 30 A HN 0.576 nan 8.150 nan 0.000 0.449 31 R N -2.496 117.973 120.500 -0.053 0.000 2.223 31 R HA 0.121 4.461 4.340 -0.000 0.000 0.198 31 R C 0.976 176.993 176.300 -0.472 0.000 0.984 31 R CA 0.877 56.831 56.100 -0.243 0.000 1.018 31 R CB 0.053 30.195 30.300 -0.263 0.000 0.945 31 R HN 0.643 nan 8.270 nan 0.000 0.479 32 H N -1.150 117.926 119.070 0.010 0.000 3.360 32 H HA 0.217 4.773 4.556 -0.000 0.000 0.262 32 H C 1.273 176.610 175.328 0.014 0.000 1.149 32 H CA 0.521 56.575 56.048 0.010 0.000 1.181 32 H CB 1.080 30.845 29.762 0.005 0.000 1.564 32 H HN 0.286 nan 8.280 nan 0.000 0.565 33 G N 1.918 110.774 108.800 0.093 0.000 2.672 33 G HA2 -0.473 3.487 3.960 -0.000 0.000 0.324 33 G HA3 -0.473 3.487 3.960 -0.000 0.000 0.324 33 G C 1.561 176.508 174.900 0.078 0.000 1.286 33 G CA 1.797 46.939 45.100 0.071 0.000 1.004 33 G HN 0.502 nan 8.290 nan 0.000 0.548 34 A N -0.803 122.061 122.820 0.073 0.000 2.076 34 A HA 0.033 4.353 4.320 -0.000 0.000 0.220 34 A C 1.816 179.431 177.584 0.051 0.000 1.160 34 A CA 2.420 54.492 52.037 0.059 0.000 0.653 34 A CB -0.334 18.696 19.000 0.050 0.000 0.801 34 A HN 0.622 nan 8.150 nan 0.000 0.455 35 D N 0.148 120.590 120.400 0.070 0.000 2.328 35 D HA 0.304 4.943 4.640 -0.000 0.000 0.221 35 D C 0.773 177.091 176.300 0.030 0.000 1.072 35 D CA 0.613 54.645 54.000 0.054 0.000 0.850 35 D CB -0.153 40.693 40.800 0.077 0.000 0.922 35 D HN 0.452 nan 8.370 nan 0.000 0.516 36 A N 1.018 123.870 122.820 0.053 0.000 2.587 36 A HA 0.082 4.402 4.320 -0.000 0.000 0.233 36 A C 0.614 178.173 177.584 -0.042 0.000 1.049 36 A CA 0.320 52.367 52.037 0.016 0.000 0.754 36 A CB 0.326 19.344 19.000 0.030 0.000 0.977 36 A HN 0.081 nan 8.150 nan 0.000 0.509 37 S N 2.214 117.862 115.700 -0.087 0.000 2.438 37 S HA 0.423 4.893 4.470 -0.000 0.000 0.316 37 S C 1.038 175.607 174.600 -0.052 0.000 1.084 37 S CA -0.769 57.383 58.200 -0.079 0.000 1.107 37 S CB 0.043 63.170 63.200 -0.122 0.000 0.981 37 S HN 0.580 nan 8.310 nan 0.000 0.466 38 L N 4.079 125.284 121.223 -0.030 0.000 2.042 38 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 38 L C 3.156 180.019 176.870 -0.011 0.000 1.076 38 L CA 2.141 56.972 54.840 -0.015 0.000 0.749 38 L CB -0.886 41.178 42.059 0.010 0.000 0.893 38 L HN 0.844 nan 8.230 nan 0.000 0.432 39 E N 0.408 120.599 120.200 -0.015 0.000 2.110 39 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 39 E C 2.140 178.728 176.600 -0.020 0.000 0.988 39 E CA 1.741 58.133 56.400 -0.013 0.000 0.804 39 E CB -1.067 28.623 29.700 -0.017 0.000 0.745 39 E HN 0.679 nan 8.360 nan 0.000 0.458 40 E N 0.309 120.487 120.200 -0.037 0.000 2.072 40 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 40 E C 2.145 178.728 176.600 -0.028 0.000 0.985 40 E CA 1.083 57.459 56.400 -0.040 0.000 0.801 40 E CB -0.578 29.079 29.700 -0.072 0.000 0.750 40 E HN 0.679 nan 8.360 nan 0.000 0.452 41 I N 0.774 121.324 120.570 -0.032 0.000 2.127 41 I HA -0.218 3.952 4.170 -0.000 0.000 0.241 41 I C 3.096 179.202 176.117 -0.018 0.000 1.075 41 I CA 1.368 62.648 61.300 -0.032 0.000 1.334 41 I CB -0.297 37.671 38.000 -0.052 0.000 1.040 41 I HN 0.375 nan 8.210 nan 0.000 0.405 42 A N 0.882 123.700 122.820 -0.003 0.000 1.917 42 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 42 A C 2.658 180.248 177.584 0.009 0.000 1.182 42 A CA 2.835 54.881 52.037 0.015 0.000 0.633 42 A CB -1.121 17.897 19.000 0.030 0.000 0.819 42 A HN 0.420 nan 8.150 nan 0.000 0.448 43 R N -0.275 120.226 120.500 0.002 0.000 2.070 43 R HA -0.113 4.227 4.340 -0.000 0.000 0.233 43 R C 2.272 178.572 176.300 0.001 0.000 1.137 43 R CA 2.183 58.284 56.100 0.002 0.000 0.945 43 R CB -1.027 29.272 30.300 -0.003 0.000 0.845 43 R HN 0.571 nan 8.270 nan 0.000 0.430 44 R N 0.403 120.901 120.500 -0.004 0.000 2.120 44 R HA 0.109 4.448 4.340 -0.000 0.000 0.234 44 R C 2.353 178.651 176.300 -0.004 0.000 1.123 44 R CA 1.724 57.822 56.100 -0.003 0.000 0.975 44 R CB -0.764 29.533 30.300 -0.005 0.000 0.866 44 R HN 0.497 nan 8.270 nan 0.000 0.446 45 A N -0.681 122.135 122.820 -0.007 0.000 2.119 45 A HA 0.188 4.508 4.320 -0.000 0.000 0.217 45 A C 1.496 179.082 177.584 0.003 0.000 1.153 45 A CA 0.938 52.970 52.037 -0.008 0.000 0.692 45 A CB -0.709 18.283 19.000 -0.013 0.000 0.799 45 A HN 0.580 nan 8.150 nan 0.000 0.458 46 G N -1.058 107.747 108.800 0.008 0.000 2.198 46 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.257 46 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.257 46 G C 0.244 175.157 174.900 0.022 0.000 1.042 46 G CA 0.797 45.905 45.100 0.014 0.000 0.791 46 G HN 1.852 nan 8.290 nan 0.000 0.502 47 V N -2.607 117.324 119.914 0.028 0.000 3.046 47 V HA 1.027 5.146 4.120 -0.000 0.000 0.316 47 V C 0.826 176.948 176.094 0.047 0.000 1.104 47 V CA -0.255 62.072 62.300 0.044 0.000 1.006 47 V CB 1.833 33.691 31.823 0.059 0.000 1.058 47 V HN 1.288 nan 8.190 nan 0.000 0.440 48 G N 0.348 109.182 108.800 0.057 0.000 2.537 48 G HA2 0.389 4.348 3.960 -0.000 0.000 0.273 48 G HA3 0.389 4.348 3.960 -0.000 0.000 0.273 48 G C 0.821 175.761 174.900 0.067 0.000 1.189 48 G CA 0.307 45.438 45.100 0.052 0.000 0.881 48 G HN 1.211 nan 8.290 nan 0.000 0.535 49 S N 0.420 116.152 115.700 0.053 0.000 2.372 49 S HA -0.231 4.239 4.470 -0.000 0.000 0.227 49 S C 2.687 177.343 174.600 0.094 0.000 1.044 49 S CA 2.264 60.500 58.200 0.060 0.000 1.050 49 S CB -0.458 62.757 63.200 0.026 0.000 0.901 49 S HN 0.887 nan 8.310 nan 0.000 0.447 50 A N 0.087 122.955 122.820 0.080 0.000 1.898 50 A HA -0.047 4.272 4.320 -0.000 0.000 0.216 50 A C 2.363 180.033 177.584 0.143 0.000 1.181 50 A CA 2.169 54.267 52.037 0.101 0.000 0.620 50 A CB -1.489 17.548 19.000 0.062 0.000 0.819 50 A HN 0.570 nan 8.150 nan 0.000 0.442 51 T N 0.128 114.762 114.554 0.133 0.000 2.652 51 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 51 T C 2.288 177.152 174.700 0.273 0.000 1.039 51 T CA 2.562 64.771 62.100 0.182 0.000 1.153 51 T CB -1.158 67.814 68.868 0.173 0.000 0.863 51 T HN 0.650 nan 8.240 nan 0.000 0.428 52 L N 1.136 122.502 121.223 0.238 0.000 2.013 52 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 52 L C 2.528 179.584 176.870 0.311 0.000 1.073 52 L CA 3.182 58.188 54.840 0.278 0.000 0.753 52 L CB -2.138 40.039 42.059 0.196 0.000 0.890 52 L HN 0.575 nan 8.230 nan 0.000 0.432 53 H N -0.173 118.989 119.070 0.153 0.000 2.421 53 H HA -0.057 4.499 4.556 -0.000 0.000 0.298 53 H C 2.490 177.868 175.328 0.082 0.000 1.087 53 H CA 3.078 59.198 56.048 0.120 0.000 1.330 53 H CB -0.001 29.806 29.762 0.074 0.000 1.388 53 H HN 0.568 nan 8.280 nan 0.000 0.526 54 R N 0.096 120.624 120.500 0.046 0.000 2.075 54 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 54 R C 2.287 178.451 176.300 -0.226 0.000 1.126 54 R CA 1.769 57.805 56.100 -0.107 0.000 0.963 54 R CB -1.548 28.686 30.300 -0.110 0.000 0.858 54 R HN 0.611 nan 8.270 nan 0.000 0.435 55 H N -1.641 117.323 119.070 -0.177 0.000 2.428 55 H HA 0.094 4.650 4.556 -0.000 0.000 0.296 55 H C -0.281 174.565 175.328 -0.804 0.000 1.062 55 H CA 1.116 56.882 56.048 -0.470 0.000 1.350 55 H CB 0.247 29.707 29.762 -0.502 0.000 1.403 55 H HN 0.424 nan 8.280 nan 0.000 0.533 56 F N -0.029 119.958 119.950 0.063 0.000 2.809 56 F HA 0.279 4.806 4.527 -0.001 0.000 0.369 56 F C -1.803 173.920 175.800 -0.129 0.000 1.225 56 F CA -2.300 55.694 58.000 -0.010 0.000 1.201 56 F CB 1.449 40.450 39.000 0.001 0.000 1.527 56 F HN -0.164 nan 8.300 nan 0.000 0.565 57 P HA -0.191 nan 4.420 nan 0.000 0.219 57 P C 0.316 177.589 177.300 -0.045 0.000 1.158 57 P CA 1.599 64.550 63.100 -0.248 0.000 0.895 57 P CB 0.153 31.791 31.700 -0.103 0.000 0.792 58 S N -4.479 111.272 115.700 0.086 0.000 2.600 58 S HA 0.698 5.168 4.470 -0.000 0.000 0.300 58 S C 1.241 175.924 174.600 0.138 0.000 1.087 58 S CA -0.331 57.950 58.200 0.137 0.000 0.965 58 S CB 1.967 65.269 63.200 0.170 0.000 1.089 58 S HN 0.096 nan 8.310 nan 0.000 0.496 59 R N 1.161 121.737 120.500 0.127 0.000 2.081 59 R HA -0.041 4.298 4.340 -0.000 0.000 0.235 59 R C 2.016 178.349 176.300 0.056 0.000 1.131 59 R CA 1.882 58.026 56.100 0.072 0.000 0.960 59 R CB -2.020 28.328 30.300 0.080 0.000 0.856 59 R HN 0.924 nan 8.270 nan 0.000 0.436 60 W N 1.121 122.398 121.300 -0.039 0.000 2.338 60 W HA -0.133 4.527 4.660 0.000 0.000 0.304 60 W C 2.131 178.600 176.519 -0.083 0.000 1.212 60 W CA 1.755 59.061 57.345 -0.066 0.000 1.264 60 W CB -0.564 28.876 29.460 -0.033 0.000 1.142 60 W HN 0.379 nan 8.180 nan 0.000 0.512 61 G N 1.041 109.885 108.800 0.073 0.000 2.422 61 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 61 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 61 G C 1.316 176.177 174.900 -0.066 0.000 1.140 61 G CA 0.956 46.079 45.100 0.038 0.000 0.775 61 G HN 0.272 nan 8.290 nan 0.000 0.545 62 L N 0.049 121.171 121.223 -0.169 0.000 2.072 62 L HA 0.223 4.563 4.340 -0.000 0.000 0.205 62 L C 2.609 179.183 176.870 -0.492 0.000 1.079 62 L CA 1.229 55.768 54.840 -0.500 0.000 0.752 62 L CB -0.568 41.187 42.059 -0.508 0.000 0.906 62 L HN 0.148 nan 8.230 nan 0.000 0.436 63 L N -0.580 120.345 121.223 -0.497 0.000 2.042 63 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 63 L C 2.698 178.973 176.870 -0.991 0.000 1.076 63 L CA 1.447 55.876 54.840 -0.685 0.000 0.749 63 L CB -0.659 40.931 42.059 -0.781 0.000 0.893 63 L HN 0.345 nan 8.230 nan 0.000 0.432 64 Q N -0.832 118.413 119.800 -0.925 0.000 2.084 64 Q HA -0.156 4.183 4.340 -0.000 0.000 0.202 64 Q C 2.427 178.242 176.000 -0.309 0.000 0.978 64 Q CA 1.745 57.117 55.803 -0.718 0.000 0.844 64 Q CB -0.582 27.870 28.738 -0.476 0.000 0.898 64 Q HN 0.586 nan 8.270 nan 0.000 0.426 65 A N 0.284 122.975 122.820 -0.216 0.000 1.969 65 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 65 A C 2.455 179.978 177.584 -0.101 0.000 1.169 65 A CA 1.252 53.245 52.037 -0.074 0.000 0.635 65 A CB -0.550 18.440 19.000 -0.017 0.000 0.810 65 A HN 0.200 nan 8.150 nan 0.000 0.445 66 V N -0.529 119.268 119.914 -0.196 0.000 2.295 66 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 66 V C 2.360 178.559 176.094 0.175 0.000 1.049 66 V CA 1.978 64.240 62.300 -0.064 0.000 1.024 66 V CB -0.999 30.767 31.823 -0.095 0.000 0.648 66 V HN 0.548 nan 8.190 nan 0.000 0.447 67 F N 0.346 120.304 119.950 0.013 0.000 2.091 67 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 67 F C 2.673 178.498 175.800 0.042 0.000 1.103 67 F CA 1.212 59.286 58.000 0.122 0.000 1.228 67 F CB -1.418 37.634 39.000 0.087 0.000 0.984 67 F HN 0.222 nan 8.300 nan 0.000 0.477 68 Q N 0.098 120.025 119.800 0.210 0.000 2.061 68 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 68 Q C 2.195 178.232 176.000 0.062 0.000 0.984 68 Q CA 1.833 57.706 55.803 0.118 0.000 0.846 68 Q CB -0.628 28.175 28.738 0.108 0.000 0.902 68 Q HN 0.410 nan 8.270 nan 0.000 0.421 69 E N 0.678 120.908 120.200 0.051 0.000 2.047 69 E HA -0.142 4.207 4.350 -0.000 0.000 0.191 69 E C 1.917 178.500 176.600 -0.029 0.000 0.987 69 E CA 1.118 57.527 56.400 0.015 0.000 0.799 69 E CB 0.068 29.766 29.700 -0.003 0.000 0.752 69 E HN 0.077 nan 8.360 nan 0.000 0.449 70 R N 0.047 120.515 120.500 -0.052 0.000 2.092 70 R HA -0.025 4.315 4.340 -0.000 0.000 0.231 70 R C 2.423 178.513 176.300 -0.349 0.000 1.119 70 R CA 1.045 57.015 56.100 -0.216 0.000 0.970 70 R CB -1.024 29.096 30.300 -0.299 0.000 0.864 70 R HN 0.211 nan 8.270 nan 0.000 0.440 71 V N 1.409 121.156 119.914 -0.279 0.000 2.343 71 V HA -0.242 3.877 4.120 -0.000 0.000 0.247 71 V C 2.565 178.610 176.094 -0.081 0.000 1.051 71 V CA 1.897 64.075 62.300 -0.204 0.000 1.036 71 V CB -0.890 30.881 31.823 -0.086 0.000 0.654 71 V HN 0.312 nan 8.190 nan 0.000 0.451 72 A N -0.844 121.952 122.820 -0.040 0.000 1.883 72 A HA -0.314 4.005 4.320 -0.000 0.000 0.217 72 A C 2.179 179.758 177.584 -0.008 0.000 1.186 72 A CA 2.133 54.167 52.037 -0.006 0.000 0.624 72 A CB -0.515 18.492 19.000 0.011 0.000 0.822 72 A HN 0.635 nan 8.150 nan 0.000 0.444 73 Q N -0.642 119.137 119.800 -0.036 0.000 2.084 73 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 73 Q C 2.098 178.096 176.000 -0.004 0.000 0.978 73 Q CA 1.391 57.178 55.803 -0.026 0.000 0.844 73 Q CB -0.305 28.402 28.738 -0.052 0.000 0.898 73 Q HN 0.682 nan 8.270 nan 0.000 0.426 74 L N -0.322 120.875 121.223 -0.044 0.000 2.083 74 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 74 L C 2.523 179.571 176.870 0.298 0.000 1.083 74 L CA 0.738 55.619 54.840 0.067 0.000 0.752 74 L CB -0.383 41.602 42.059 -0.123 0.000 0.899 74 L HN 0.374 nan 8.230 nan 0.000 0.433 75 C N -0.453 118.943 119.300 0.160 0.000 2.429 75 C HA -0.154 4.306 4.460 -0.000 0.000 0.277 75 C C 2.439 177.465 174.990 0.060 0.000 1.262 75 C CA 0.417 59.502 59.018 0.110 0.000 1.733 75 C CB -0.763 27.008 27.740 0.051 0.000 2.010 75 C HN 0.538 nan 8.230 nan 0.000 0.483 76 D N 0.355 120.788 120.400 0.054 0.000 2.117 76 D HA -0.141 4.498 4.640 -0.000 0.000 0.197 76 D C 2.137 178.472 176.300 0.058 0.000 0.987 76 D CA 1.120 55.143 54.000 0.037 0.000 0.829 76 D CB -0.536 40.281 40.800 0.029 0.000 0.961 76 D HN 0.627 nan 8.370 nan 0.000 0.460 77 E N 0.461 120.728 120.200 0.110 0.000 2.110 77 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 77 E C 1.990 178.694 176.600 0.173 0.000 0.988 77 E CA 0.952 57.447 56.400 0.158 0.000 0.804 77 E CB 0.026 29.850 29.700 0.207 0.000 0.745 77 E HN 0.155 nan 8.360 nan 0.000 0.458 78 A N 1.335 124.224 122.820 0.115 0.000 1.917 78 A HA -0.243 4.076 4.320 -0.000 0.000 0.219 78 A C 2.160 179.681 177.584 -0.105 0.000 1.182 78 A CA 1.696 53.614 52.037 -0.200 0.000 0.633 78 A CB -0.508 18.178 19.000 -0.524 0.000 0.819 78 A HN 0.197 nan 8.150 nan 0.000 0.448 79 R N -0.157 120.312 120.500 -0.052 0.000 2.066 79 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 79 R C 2.726 179.024 176.300 -0.003 0.000 1.131 79 R CA 1.689 57.769 56.100 -0.034 0.000 0.955 79 R CB -0.386 29.899 30.300 -0.025 0.000 0.851 79 R HN 0.742 nan 8.270 nan 0.000 0.432 80 S N 1.165 116.879 115.700 0.024 0.000 2.368 80 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 80 S C 2.118 176.756 174.600 0.063 0.000 1.030 80 S CA 0.897 59.118 58.200 0.035 0.000 0.999 80 S CB -0.573 62.654 63.200 0.045 0.000 0.844 80 S HN 0.188 nan 8.310 nan 0.000 0.459 81 L N 1.555 122.842 121.223 0.107 0.000 2.012 81 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 81 L C 3.177 180.127 176.870 0.132 0.000 1.073 81 L CA 1.385 56.338 54.840 0.187 0.000 0.748 81 L CB -0.850 41.315 42.059 0.177 0.000 0.891 81 L HN 0.477 nan 8.230 nan 0.000 0.431 82 A N -0.331 122.515 122.820 0.043 0.000 1.972 82 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 82 A C 2.442 180.028 177.584 0.004 0.000 1.169 82 A CA 1.627 53.670 52.037 0.010 0.000 0.635 82 A CB -0.580 18.399 19.000 -0.035 0.000 0.810 82 A HN 0.424 nan 8.150 nan 0.000 0.446 83 A N -0.535 122.282 122.820 -0.005 0.000 2.016 83 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 83 A C 1.774 179.322 177.584 -0.059 0.000 1.162 83 A CA 1.360 53.382 52.037 -0.026 0.000 0.662 83 A CB -0.215 18.770 19.000 -0.024 0.000 0.812 83 A HN 0.608 nan 8.150 nan 0.000 0.450 84 E N -1.408 118.737 120.200 -0.092 0.000 2.473 84 E HA 0.123 4.473 4.350 -0.000 0.000 0.204 84 E C -0.441 175.855 176.600 -0.507 0.000 0.994 84 E CA 0.011 56.243 56.400 -0.281 0.000 0.945 84 E CB 0.319 29.826 29.700 -0.321 0.000 0.990 84 E HN 0.630 nan 8.360 nan 0.000 0.493 85 H N -0.222 118.851 119.070 0.006 0.000 2.961 85 H HA 0.309 4.865 4.556 -0.000 0.000 0.371 85 H C -2.548 172.781 175.328 0.003 0.000 1.190 85 H CA -2.249 53.803 56.048 0.008 0.000 1.138 85 H CB 1.436 31.208 29.762 0.017 0.000 1.816 85 H HN -0.126 nan 8.280 nan 0.000 0.551 86 P HA 0.018 nan 4.420 nan 0.000 0.268 86 P C -1.891 175.448 177.300 0.065 0.000 1.208 86 P CA -0.963 62.178 63.100 0.069 0.000 0.777 86 P CB 0.368 32.102 31.700 0.056 0.000 0.875 87 P HA -0.271 nan 4.420 nan 0.000 0.216 87 P C 1.244 178.556 177.300 0.020 0.000 1.157 87 P CA 2.211 65.322 63.100 0.018 0.000 0.880 87 P CB -0.342 31.360 31.700 0.003 0.000 0.791 88 A N -1.192 121.641 122.820 0.021 0.000 1.902 88 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 88 A C 2.260 179.857 177.584 0.020 0.000 1.181 88 A CA 2.453 54.501 52.037 0.018 0.000 0.623 88 A CB -1.851 17.158 19.000 0.015 0.000 0.818 88 A HN 0.172 nan 8.150 nan 0.000 0.443 89 T N 0.227 114.794 114.554 0.023 0.000 2.777 89 T HA 0.023 4.373 4.350 -0.000 0.000 0.266 89 T C 2.239 176.927 174.700 -0.019 0.000 1.040 89 T CA 1.461 63.556 62.100 -0.007 0.000 1.141 89 T CB -0.445 68.422 68.868 -0.001 0.000 0.868 89 T HN 0.594 nan 8.240 nan 0.000 0.444 90 A N 1.440 124.283 122.820 0.039 0.000 1.883 90 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 90 A C 2.247 179.879 177.584 0.080 0.000 1.186 90 A CA 1.439 53.514 52.037 0.064 0.000 0.624 90 A CB -0.876 18.168 19.000 0.074 0.000 0.822 90 A HN 0.409 nan 8.150 nan 0.000 0.444 91 L N 0.485 121.744 121.223 0.060 0.000 2.017 91 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 91 L C 2.798 179.752 176.870 0.139 0.000 1.073 91 L CA 3.151 58.048 54.840 0.095 0.000 0.745 91 L CB -1.080 41.008 42.059 0.049 0.000 0.894 91 L HN 0.592 nan 8.230 nan 0.000 0.432 92 T N -3.071 111.526 114.554 0.072 0.000 2.777 92 T HA -0.202 4.148 4.350 -0.000 0.000 0.266 92 T C 2.076 176.802 174.700 0.042 0.000 1.040 92 T CA 1.294 63.424 62.100 0.049 0.000 1.141 92 T CB -0.528 68.348 68.868 0.014 0.000 0.868 92 T HN 0.356 nan 8.240 nan 0.000 0.444 93 R N -0.572 119.943 120.500 0.025 0.000 2.081 93 R HA -0.025 4.314 4.340 -0.000 0.000 0.235 93 R C 2.194 178.534 176.300 0.066 0.000 1.131 93 R CA 1.692 57.795 56.100 0.004 0.000 0.960 93 R CB -0.472 29.788 30.300 -0.066 0.000 0.856 93 R HN 0.568 nan 8.270 nan 0.000 0.436 94 W N 1.188 122.463 121.300 -0.043 0.000 2.379 94 W HA -0.095 4.565 4.660 -0.000 0.000 0.307 94 W C 1.579 178.083 176.519 -0.025 0.000 1.200 94 W CA 1.168 58.495 57.345 -0.030 0.000 1.297 94 W CB -0.260 29.185 29.460 -0.025 0.000 1.140 94 W HN -0.046 nan 8.180 nan 0.000 0.507 95 L N -0.165 121.133 121.223 0.125 0.000 2.083 95 L HA -0.253 4.087 4.340 -0.000 0.000 0.209 95 L C 2.382 179.167 176.870 -0.141 0.000 1.083 95 L CA 1.782 56.593 54.840 -0.049 0.000 0.752 95 L CB -1.293 40.816 42.059 0.083 0.000 0.899 95 L HN -0.065 nan 8.230 nan 0.000 0.433 96 T N -1.249 113.252 114.554 -0.088 0.000 2.708 96 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 96 T C 2.188 176.807 174.700 -0.135 0.000 1.037 96 T CA 1.657 63.702 62.100 -0.091 0.000 1.146 96 T CB -0.131 68.705 68.868 -0.053 0.000 0.865 96 T HN 0.231 nan 8.240 nan 0.000 0.435 97 S N 0.958 116.548 115.700 -0.182 0.000 2.370 97 S HA 0.009 4.478 4.470 -0.000 0.000 0.226 97 S C 1.949 176.400 174.600 -0.249 0.000 1.033 97 S CA 0.756 58.831 58.200 -0.209 0.000 1.011 97 S CB -0.498 62.548 63.200 -0.257 0.000 0.852 97 S HN 0.330 nan 8.310 nan 0.000 0.457 98 L N 0.823 121.785 121.223 -0.434 0.000 2.017 98 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 98 L C 2.640 179.424 176.870 -0.143 0.000 1.073 98 L CA 1.536 56.155 54.840 -0.370 0.000 0.745 98 L CB -0.727 40.964 42.059 -0.614 0.000 0.894 98 L HN 0.371 nan 8.230 nan 0.000 0.432 99 A N -0.735 121.989 122.820 -0.160 0.000 1.883 99 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 99 A C 2.195 179.712 177.584 -0.111 0.000 1.186 99 A CA 1.909 53.870 52.037 -0.127 0.000 0.624 99 A CB -0.870 18.057 19.000 -0.121 0.000 0.822 99 A HN 0.295 nan 8.150 nan 0.000 0.444 100 V N -0.922 118.942 119.914 -0.084 0.000 2.343 100 V HA -0.254 3.865 4.120 -0.000 0.000 0.247 100 V C 2.294 178.364 176.094 -0.040 0.000 1.051 100 V CA 2.157 64.423 62.300 -0.057 0.000 1.036 100 V CB -1.036 30.766 31.823 -0.035 0.000 0.654 100 V HN 0.661 nan 8.190 nan 0.000 0.451 101 F N 2.237 122.090 119.950 -0.161 0.000 2.069 101 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 101 F C 2.174 177.870 175.800 -0.174 0.000 1.113 101 F CA 1.888 59.791 58.000 -0.163 0.000 1.214 101 F CB -1.062 37.818 39.000 -0.201 0.000 0.978 101 F HN 0.126 nan 8.300 nan 0.000 0.474 102 G N -0.330 108.211 108.800 -0.432 0.000 2.418 102 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 102 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 102 G C 1.815 176.489 174.900 -0.377 0.000 1.158 102 G CA 0.980 45.770 45.100 -0.516 0.000 0.771 102 G HN 0.686 nan 8.290 nan 0.000 0.545 103 A N -0.221 122.447 122.820 -0.252 0.000 1.873 103 A HA 0.147 4.467 4.320 -0.000 0.000 0.215 103 A C 2.567 180.051 177.584 -0.166 0.000 1.186 103 A CA 2.032 53.951 52.037 -0.198 0.000 0.616 103 A CB -0.466 18.450 19.000 -0.139 0.000 0.823 103 A HN 0.265 nan 8.150 nan 0.000 0.442 104 V N -1.503 118.324 119.914 -0.145 0.000 2.403 104 V HA -0.087 4.033 4.120 -0.000 0.000 0.239 104 V C 2.628 178.668 176.094 -0.089 0.000 1.041 104 V CA 2.130 64.383 62.300 -0.079 0.000 1.051 104 V CB -1.088 30.710 31.823 -0.042 0.000 0.704 104 V HN 0.516 nan 8.190 nan 0.000 0.472 105 T N -0.328 114.125 114.554 -0.169 0.000 2.735 105 T HA -0.105 4.245 4.350 -0.000 0.000 0.256 105 T C 2.079 176.674 174.700 -0.176 0.000 1.042 105 T CA 1.234 63.257 62.100 -0.129 0.000 1.147 105 T CB -0.206 68.644 68.868 -0.031 0.000 0.865 105 T HN 0.190 nan 8.240 nan 0.000 0.421 106 R N 0.601 120.752 120.500 -0.581 0.000 2.091 106 R HA -0.091 4.248 4.340 -0.000 0.000 0.238 106 R C 2.650 178.871 176.300 -0.133 0.000 1.136 106 R CA 1.622 57.426 56.100 -0.493 0.000 0.959 106 R CB -0.823 29.020 30.300 -0.763 0.000 0.856 106 R HN 0.461 nan 8.270 nan 0.000 0.437 107 G N -0.029 108.680 108.800 -0.152 0.000 2.450 107 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 107 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 107 G C 1.484 176.491 174.900 0.177 0.000 1.130 107 G CA 0.825 45.909 45.100 -0.027 0.000 0.760 107 G HN 0.475 nan 8.290 nan 0.000 0.557 108 A N 1.204 124.087 122.820 0.105 0.000 1.972 108 A HA 0.267 4.587 4.320 -0.000 0.000 0.219 108 A C 2.781 180.446 177.584 0.135 0.000 1.169 108 A CA 1.995 54.102 52.037 0.117 0.000 0.635 108 A CB -0.693 18.353 19.000 0.077 0.000 0.810 108 A HN 0.851 nan 8.150 nan 0.000 0.446 109 A N -0.431 122.491 122.820 0.170 0.000 2.084 109 A HA -0.085 4.235 4.320 -0.000 0.000 0.221 109 A C 2.379 180.127 177.584 0.273 0.000 1.161 109 A CA 2.493 54.660 52.037 0.216 0.000 0.653 109 A CB -0.936 18.237 19.000 0.288 0.000 0.802 109 A HN 0.779 nan 8.150 nan 0.000 0.457 110 R N -0.954 119.678 120.500 0.220 0.000 2.152 110 R HA 0.034 4.373 4.340 -0.000 0.000 0.232 110 R C 2.518 178.856 176.300 0.062 0.000 1.117 110 R CA 2.258 58.443 56.100 0.140 0.000 0.981 110 R CB -1.978 28.376 30.300 0.090 0.000 0.870 110 R HN 0.928 nan 8.270 nan 0.000 0.451 111 S N -0.534 115.205 115.700 0.064 0.000 2.474 111 S HA 0.504 4.973 4.470 -0.000 0.000 0.235 111 S C 1.165 175.808 174.600 0.072 0.000 0.997 111 S CA 1.403 59.626 58.200 0.039 0.000 0.949 111 S CB -0.594 62.629 63.200 0.038 0.000 0.766 111 S HN 1.161 nan 8.310 nan 0.000 0.517 123 A N -0.365 122.623 122.820 0.280 0.000 2.527 123 A HA 0.735 5.055 4.320 -0.000 0.000 0.293 123 A C -0.755 176.923 177.584 0.157 0.000 1.117 123 A CA -0.530 51.579 52.037 0.119 0.000 0.723 123 A CB 0.511 19.573 19.000 0.103 0.000 1.313 123 A HN 0.745 nan 8.150 nan 0.000 0.411 124 L N 1.462 122.695 121.223 0.016 0.000 2.452 124 L HA 0.215 4.555 4.340 -0.000 0.000 0.267 124 L C 0.454 177.407 176.870 0.137 0.000 1.188 124 L CA -0.543 54.353 54.840 0.094 0.000 0.821 124 L CB 0.377 42.459 42.059 0.038 0.000 1.102 124 L HN 0.948 nan 8.230 nan 0.000 0.470 125 D N 0.347 120.844 120.400 0.161 0.000 2.371 125 D HA 0.018 4.657 4.640 -0.000 0.000 0.242 125 D C 0.823 177.179 176.300 0.093 0.000 1.218 125 D CA -0.427 53.648 54.000 0.125 0.000 0.945 125 D CB 0.780 41.654 40.800 0.123 0.000 1.137 125 D HN 0.395 nan 8.370 nan 0.000 0.464 126 S N -0.371 115.376 115.700 0.078 0.000 2.382 126 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 126 S C 1.739 176.374 174.600 0.058 0.000 1.027 126 S CA 1.120 59.358 58.200 0.062 0.000 0.991 126 S CB -0.361 62.872 63.200 0.055 0.000 0.823 126 S HN 0.594 nan 8.310 nan 0.000 0.469 127 R N 0.405 120.941 120.500 0.061 0.000 2.081 127 R HA -0.095 4.244 4.340 -0.000 0.000 0.235 127 R C 2.267 178.601 176.300 0.057 0.000 1.131 127 R CA 1.653 57.785 56.100 0.054 0.000 0.960 127 R CB -0.621 29.711 30.300 0.053 0.000 0.856 127 R HN 0.395 nan 8.270 nan 0.000 0.436 128 C N 0.875 120.217 119.300 0.069 0.000 2.432 128 C HA -0.036 4.424 4.460 -0.000 0.000 0.277 128 C C 2.329 177.358 174.990 0.064 0.000 1.249 128 C CA 0.842 59.901 59.018 0.068 0.000 1.725 128 C CB -0.755 27.039 27.740 0.090 0.000 2.028 128 C HN 0.587 nan 8.230 nan 0.000 0.477 129 E N 0.108 120.348 120.200 0.065 0.000 2.085 129 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 129 E C 2.121 178.759 176.600 0.063 0.000 0.994 129 E CA 1.460 57.897 56.400 0.062 0.000 0.801 129 E CB -0.265 29.466 29.700 0.053 0.000 0.743 129 E HN 0.534 nan 8.360 nan 0.000 0.453 130 Q N 0.904 120.736 119.800 0.054 0.000 2.119 130 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 130 Q C 2.003 178.031 176.000 0.048 0.000 0.972 130 Q CA 1.072 56.903 55.803 0.047 0.000 0.847 130 Q CB -0.143 28.617 28.738 0.037 0.000 0.903 130 Q HN 0.282 nan 8.270 nan 0.000 0.433 131 L N -0.446 120.807 121.223 0.051 0.000 2.042 131 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 131 L C 2.271 179.187 176.870 0.077 0.000 1.076 131 L CA 1.106 55.975 54.840 0.049 0.000 0.749 131 L CB -0.498 41.589 42.059 0.047 0.000 0.893 131 L HN 0.284 nan 8.230 nan 0.000 0.432 132 L N -1.017 120.278 121.223 0.119 0.000 2.046 132 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 132 L C 2.636 179.644 176.870 0.230 0.000 1.077 132 L CA 1.547 56.532 54.840 0.242 0.000 0.747 132 L CB -0.983 41.201 42.059 0.208 0.000 0.896 132 L HN 0.285 nan 8.230 nan 0.000 0.432 133 T N -0.838 113.796 114.554 0.134 0.000 2.665 133 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 133 T C 1.953 176.670 174.700 0.028 0.000 1.035 133 T CA 1.740 63.894 62.100 0.090 0.000 1.151 133 T CB -0.226 68.678 68.868 0.060 0.000 0.862 133 T HN 0.316 nan 8.240 nan 0.000 0.438 134 E N 0.967 121.171 120.200 0.007 0.000 2.077 134 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 134 E C 2.671 179.207 176.600 -0.106 0.000 0.989 134 E CA 0.844 57.223 56.400 -0.036 0.000 0.800 134 E CB -0.942 28.744 29.700 -0.023 0.000 0.746 134 E HN 0.694 nan 8.360 nan 0.000 0.452 135 A N 0.924 123.659 122.820 -0.143 0.000 1.877 135 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 135 A C 2.632 179.850 177.584 -0.610 0.000 1.186 135 A CA 1.810 53.637 52.037 -0.351 0.000 0.620 135 A CB -1.369 17.429 19.000 -0.337 0.000 0.822 135 A HN 0.456 nan 8.150 nan 0.000 0.443 136 G N -0.332 108.136 108.800 -0.554 0.000 2.459 136 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.217 136 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.217 136 G C 1.801 176.579 174.900 -0.203 0.000 1.183 136 G CA 1.730 46.590 45.100 -0.399 0.000 0.776 136 G HN 0.853 nan 8.290 nan 0.000 0.552 137 A N 1.147 123.895 122.820 -0.120 0.000 1.917 137 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 137 A C 2.114 179.634 177.584 -0.106 0.000 1.182 137 A CA 2.386 54.374 52.037 -0.081 0.000 0.633 137 A CB -0.586 18.384 19.000 -0.051 0.000 0.819 137 A HN 0.324 nan 8.150 nan 0.000 0.448 138 D N -0.025 120.286 120.400 -0.148 0.000 2.084 138 D HA -0.124 4.516 4.640 -0.000 0.000 0.194 138 D C 1.945 178.155 176.300 -0.150 0.000 0.990 138 D CA 1.226 55.141 54.000 -0.142 0.000 0.826 138 D CB -0.438 40.266 40.800 -0.160 0.000 0.971 138 D HN 0.460 nan 8.370 nan 0.000 0.453 139 L N 0.039 121.129 121.223 -0.222 0.000 2.046 139 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 139 L C 2.372 179.183 176.870 -0.099 0.000 1.077 139 L CA 0.451 55.183 54.840 -0.181 0.000 0.747 139 L CB -0.360 41.541 42.059 -0.263 0.000 0.896 139 L HN 0.094 nan 8.230 nan 0.000 0.432 140 L N 0.320 121.490 121.223 -0.088 0.000 1.994 140 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 140 L C 2.678 179.526 176.870 -0.036 0.000 1.071 140 L CA 2.059 56.875 54.840 -0.041 0.000 0.745 140 L CB -0.835 41.209 42.059 -0.025 0.000 0.892 140 L HN 0.133 nan 8.230 nan 0.000 0.431 141 A N -0.630 122.162 122.820 -0.046 0.000 1.917 141 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 141 A C 2.474 180.038 177.584 -0.033 0.000 1.182 141 A CA 2.162 54.177 52.037 -0.036 0.000 0.633 141 A CB -0.754 18.222 19.000 -0.040 0.000 0.819 141 A HN 0.436 nan 8.150 nan 0.000 0.448 142 R N -1.043 119.433 120.500 -0.041 0.000 2.092 142 R HA 0.079 4.418 4.340 -0.000 0.000 0.231 142 R C 2.565 178.852 176.300 -0.021 0.000 1.119 142 R CA 1.294 57.375 56.100 -0.032 0.000 0.970 142 R CB -1.611 28.665 30.300 -0.040 0.000 0.864 142 R HN 0.776 nan 8.270 nan 0.000 0.440 143 A N 0.642 123.451 122.820 -0.019 0.000 2.016 143 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 143 A C 2.161 179.742 177.584 -0.006 0.000 1.162 143 A CA 1.077 53.109 52.037 -0.008 0.000 0.662 143 A CB -0.310 18.688 19.000 -0.003 0.000 0.812 143 A HN 0.522 nan 8.150 nan 0.000 0.450 144 Q N -0.847 118.947 119.800 -0.010 0.000 2.049 144 Q HA -0.101 4.239 4.340 -0.000 0.000 0.198 144 Q C 2.392 178.388 176.000 -0.008 0.000 0.971 144 Q CA 1.701 57.499 55.803 -0.007 0.000 0.833 144 Q CB -0.372 28.361 28.738 -0.009 0.000 0.896 144 Q HN 0.798 nan 8.270 nan 0.000 0.434 145 E N 2.103 122.296 120.200 -0.011 0.000 2.097 145 E HA -0.244 4.105 4.350 -0.000 0.000 0.196 145 E C 1.383 177.978 176.600 -0.007 0.000 1.000 145 E CA 1.671 58.065 56.400 -0.010 0.000 0.804 145 E CB -0.841 28.851 29.700 -0.014 0.000 0.740 145 E HN 0.640 nan 8.360 nan 0.000 0.454 146 D N -1.306 119.090 120.400 -0.006 0.000 2.349 146 D HA 0.213 4.853 4.640 -0.000 0.000 0.224 146 D C 1.376 177.675 176.300 -0.001 0.000 1.029 146 D CA 0.940 54.938 54.000 -0.003 0.000 0.879 146 D CB -0.265 40.534 40.800 -0.002 0.000 0.906 146 D HN 0.889 nan 8.370 nan 0.000 0.528 147 G N 0.392 109.191 108.800 -0.002 0.000 2.153 147 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.252 147 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.252 147 G C 0.964 175.864 174.900 0.001 0.000 0.994 147 G CA 1.047 46.147 45.100 -0.001 0.000 0.698 147 G HN 0.593 nan 8.290 nan 0.000 0.521 148 T N -3.477 111.079 114.554 0.002 0.000 3.014 148 T HA 0.547 4.897 4.350 -0.000 0.000 0.250 148 T C 0.678 175.381 174.700 0.005 0.000 1.060 148 T CA 0.682 62.784 62.100 0.004 0.000 1.040 148 T CB 0.983 69.856 68.868 0.007 0.000 0.971 148 T HN 0.685 nan 8.240 nan 0.000 0.497 149 V N 3.204 123.120 119.914 0.003 0.000 2.604 149 V HA 0.459 4.579 4.120 -0.000 0.000 0.305 149 V C 0.147 176.243 176.094 0.003 0.000 1.043 149 V CA -1.666 60.636 62.300 0.004 0.000 0.888 149 V CB 1.989 33.815 31.823 0.005 0.000 0.995 149 V HN 0.531 nan 8.190 nan 0.000 0.429 150 R N 0.867 121.369 120.500 0.003 0.000 2.638 150 R HA 0.009 4.349 4.340 -0.000 0.000 0.268 150 R C 0.621 176.921 176.300 0.001 0.000 1.006 150 R CA 0.655 56.757 56.100 0.002 0.000 1.088 150 R CB -0.088 30.214 30.300 0.003 0.000 0.950 150 R HN 0.811 nan 8.270 nan 0.000 0.419 151 D N 0.239 120.639 120.400 0.000 0.000 2.355 151 D HA -0.101 4.538 4.640 -0.000 0.000 0.218 151 D C 0.579 176.878 176.300 -0.000 0.000 1.004 151 D CA 0.580 54.580 54.000 -0.001 0.000 0.880 151 D CB -0.152 40.648 40.800 -0.002 0.000 0.911 151 D HN 0.817 nan 8.370 nan 0.000 0.528 152 D N 0.562 120.962 120.400 0.001 0.000 2.339 152 D HA 0.004 4.644 4.640 -0.000 0.000 0.217 152 D C 1.127 177.429 176.300 0.003 0.000 1.050 152 D CA 0.060 54.061 54.000 0.001 0.000 0.856 152 D CB -0.228 40.572 40.800 0.001 0.000 0.922 152 D HN 0.547 nan 8.370 nan 0.000 0.518 153 V N -1.018 118.898 119.914 0.004 0.000 2.973 153 V HA 0.794 4.914 4.120 -0.000 0.000 0.314 153 V C 0.237 176.335 176.094 0.007 0.000 1.066 153 V CA -0.448 61.855 62.300 0.007 0.000 1.021 153 V CB 1.286 33.115 31.823 0.009 0.000 1.076 153 V HN 0.235 nan 8.190 nan 0.000 0.462 154 T N -0.830 113.731 114.554 0.011 0.000 2.916 154 T HA 0.749 5.099 4.350 -0.000 0.000 0.292 154 T C 0.941 175.653 174.700 0.020 0.000 1.055 154 T CA -0.147 61.960 62.100 0.011 0.000 1.009 154 T CB 1.711 70.585 68.868 0.010 0.000 1.118 154 T HN 1.411 nan 8.240 nan 0.000 0.497 155 A N 1.178 124.009 122.820 0.019 0.000 1.908 155 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 155 A C 2.242 179.855 177.584 0.048 0.000 1.181 155 A CA 1.427 53.485 52.037 0.035 0.000 0.627 155 A CB -1.184 17.828 19.000 0.021 0.000 0.818 155 A HN 0.857 nan 8.150 nan 0.000 0.445 156 L N -0.899 120.345 121.223 0.034 0.000 2.042 156 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 156 L C 2.643 179.531 176.870 0.030 0.000 1.076 156 L CA 1.889 56.749 54.840 0.033 0.000 0.749 156 L CB -0.603 41.470 42.059 0.023 0.000 0.893 156 L HN 0.494 nan 8.230 nan 0.000 0.432 157 E N -0.026 120.189 120.200 0.025 0.000 2.077 157 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 157 E C 2.322 178.937 176.600 0.024 0.000 0.989 157 E CA 1.123 57.534 56.400 0.019 0.000 0.800 157 E CB -0.084 29.624 29.700 0.015 0.000 0.746 157 E HN 0.444 nan 8.360 nan 0.000 0.452 158 L N 0.175 121.421 121.223 0.039 0.000 2.109 158 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 158 L C 2.320 179.225 176.870 0.059 0.000 1.086 158 L CA 0.432 55.303 54.840 0.052 0.000 0.760 158 L CB -0.236 41.868 42.059 0.076 0.000 0.910 158 L HN 0.144 nan 8.230 nan 0.000 0.437 159 L N -0.669 120.600 121.223 0.075 0.000 2.083 159 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 159 L C 2.837 179.719 176.870 0.019 0.000 1.083 159 L CA 1.525 56.404 54.840 0.064 0.000 0.752 159 L CB -0.579 41.534 42.059 0.091 0.000 0.899 159 L HN 0.161 nan 8.230 nan 0.000 0.433 160 S N -0.762 114.948 115.700 0.016 0.000 2.382 160 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 160 S C 1.988 176.579 174.600 -0.015 0.000 1.027 160 S CA 1.198 59.398 58.200 -0.001 0.000 0.991 160 S CB -0.290 62.912 63.200 0.003 0.000 0.823 160 S HN 0.294 nan 8.310 nan 0.000 0.469 161 L N 1.936 123.153 121.223 -0.010 0.000 2.046 161 L HA 0.108 4.448 4.340 -0.000 0.000 0.208 161 L C 2.504 179.349 176.870 -0.041 0.000 1.077 161 L CA 2.075 56.902 54.840 -0.022 0.000 0.747 161 L CB -1.296 40.756 42.059 -0.012 0.000 0.896 161 L HN 0.321 nan 8.230 nan 0.000 0.432 162 A N -0.354 122.443 122.820 -0.038 0.000 1.883 162 A HA -0.312 4.007 4.320 -0.000 0.000 0.217 162 A C 2.206 179.740 177.584 -0.084 0.000 1.186 162 A CA 2.020 54.016 52.037 -0.069 0.000 0.624 162 A CB -1.083 17.869 19.000 -0.081 0.000 0.822 162 A HN 0.624 nan 8.150 nan 0.000 0.444 163 N N 0.274 118.933 118.700 -0.068 0.000 2.069 163 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 163 N C 1.752 177.211 175.510 -0.086 0.000 1.031 163 N CA 2.207 55.210 53.050 -0.078 0.000 0.852 163 N CB -0.450 38.004 38.487 -0.054 0.000 1.018 163 N HN 0.385 nan 8.380 nan 0.000 0.423 164 A N 0.013 122.791 122.820 -0.070 0.000 1.883 164 A HA -0.112 4.207 4.320 -0.000 0.000 0.217 164 A C 2.491 180.014 177.584 -0.102 0.000 1.186 164 A CA 1.910 53.903 52.037 -0.074 0.000 0.624 164 A CB -1.045 17.921 19.000 -0.057 0.000 0.822 164 A HN 0.185 nan 8.150 nan 0.000 0.444 165 V N -0.082 119.765 119.914 -0.111 0.000 2.343 165 V HA -0.240 3.879 4.120 -0.000 0.000 0.247 165 V C 2.797 178.787 176.094 -0.173 0.000 1.051 165 V CA 2.321 64.532 62.300 -0.149 0.000 1.036 165 V CB -0.904 30.836 31.823 -0.138 0.000 0.654 165 V HN 0.572 nan 8.190 nan 0.000 0.451 166 S N 0.188 115.794 115.700 -0.157 0.000 2.365 166 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 166 S C 1.894 176.382 174.600 -0.187 0.000 1.039 166 S CA 1.713 59.806 58.200 -0.179 0.000 1.033 166 S CB -0.433 62.654 63.200 -0.189 0.000 0.887 166 S HN 0.489 nan 8.310 nan 0.000 0.447 167 L N 0.973 122.102 121.223 -0.157 0.000 2.131 167 L HA -0.121 4.218 4.340 -0.000 0.000 0.210 167 L C 2.704 179.492 176.870 -0.135 0.000 1.092 167 L CA 1.118 55.872 54.840 -0.143 0.000 0.759 167 L CB -0.630 41.370 42.059 -0.098 0.000 0.903 167 L HN 0.324 nan 8.230 nan 0.000 0.435 168 A N -0.275 122.459 122.820 -0.143 0.000 1.969 168 A HA -0.011 4.308 4.320 -0.000 0.000 0.218 168 A C 2.369 179.861 177.584 -0.154 0.000 1.169 168 A CA 1.649 53.599 52.037 -0.145 0.000 0.635 168 A CB -0.399 18.482 19.000 -0.199 0.000 0.810 168 A HN 0.394 nan 8.150 nan 0.000 0.445 169 A N 0.091 122.793 122.820 -0.197 0.000 2.140 169 A HA 0.238 4.558 4.320 -0.000 0.000 0.209 169 A C 0.914 178.467 177.584 -0.051 0.000 1.181 169 A CA 0.429 52.402 52.037 -0.107 0.000 0.824 169 A CB -0.341 18.543 19.000 -0.193 0.000 0.879 169 A HN 0.700 nan 8.150 nan 0.000 0.480 170 E N -0.282 119.810 120.200 -0.180 0.000 2.437 170 E HA 0.088 4.438 4.350 -0.000 0.000 0.263 170 E C -0.192 176.256 176.600 -0.254 0.000 1.030 170 E CA 0.400 56.612 56.400 -0.312 0.000 0.934 170 E CB -0.335 29.016 29.700 -0.581 0.000 0.943 170 E HN 0.616 nan 8.360 nan 0.000 0.444 171 H N -1.196 117.879 119.070 0.009 0.000 3.366 171 H HA -0.213 4.343 4.556 -0.000 0.000 0.233 171 H C -0.259 175.082 175.328 0.021 0.000 1.102 171 H CA 0.785 56.842 56.048 0.015 0.000 1.184 171 H CB -1.990 27.780 29.762 0.013 0.000 1.216 171 H HN 0.794 nan 8.280 nan 0.000 0.317 172 T N -0.574 114.046 114.554 0.111 0.000 2.902 172 T HA 0.506 4.856 4.350 -0.000 0.000 0.283 172 T C -2.277 172.455 174.700 0.054 0.000 1.009 172 T CA -1.837 60.308 62.100 0.074 0.000 1.051 172 T CB 2.696 71.614 68.868 0.083 0.000 0.999 172 T HN -0.017 nan 8.240 nan 0.000 0.474 173 P HA 0.251 nan 4.420 nan 0.000 0.272 173 P C -0.051 177.263 177.300 0.023 0.000 1.223 173 P CA 0.139 63.252 63.100 0.023 0.000 0.784 173 P CB 0.125 31.831 31.700 0.009 0.000 0.923 174 D N -0.400 120.024 120.400 0.040 0.000 2.981 174 D HA -0.202 4.438 4.640 -0.000 0.000 0.223 174 D C 1.252 177.614 176.300 0.104 0.000 1.151 174 D CA 1.055 55.100 54.000 0.075 0.000 0.827 174 D CB -1.276 39.577 40.800 0.089 0.000 1.101 174 D HN 0.398 nan 8.370 nan 0.000 0.426 175 A N 0.262 123.128 122.820 0.077 0.000 1.892 175 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 175 A C 2.578 180.201 177.584 0.065 0.000 1.188 175 A CA 3.091 55.175 52.037 0.078 0.000 0.631 175 A CB -0.992 18.027 19.000 0.032 0.000 0.822 175 A HN 0.807 nan 8.150 nan 0.000 0.447 176 A N -1.387 121.462 122.820 0.049 0.000 1.883 176 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 176 A C 2.122 179.766 177.584 0.100 0.000 1.186 176 A CA 1.942 54.004 52.037 0.041 0.000 0.624 176 A CB -1.086 17.927 19.000 0.022 0.000 0.822 176 A HN 0.831 nan 8.150 nan 0.000 0.444 177 H N -2.084 116.996 119.070 0.018 0.000 2.321 177 H HA -0.214 4.341 4.556 -0.000 0.000 0.300 177 H C 2.153 177.526 175.328 0.075 0.000 1.087 177 H CA 1.757 57.822 56.048 0.029 0.000 1.319 177 H CB -0.281 29.494 29.762 0.021 0.000 1.379 177 H HN 0.786 nan 8.280 nan 0.000 0.501 178 H N -0.257 118.753 119.070 -0.100 0.000 2.353 178 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 178 H C 2.275 177.527 175.328 -0.126 0.000 1.090 178 H CA 0.881 56.822 56.048 -0.179 0.000 1.327 178 H CB 0.134 29.831 29.762 -0.108 0.000 1.383 178 H HN 0.497 nan 8.280 nan 0.000 0.508 179 A N -0.014 122.751 122.820 -0.092 0.000 1.902 179 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 179 A C 2.504 180.027 177.584 -0.102 0.000 1.181 179 A CA 2.016 53.965 52.037 -0.146 0.000 0.623 179 A CB -0.962 17.974 19.000 -0.108 0.000 0.818 179 A HN 0.476 nan 8.150 nan 0.000 0.443 180 T N -0.607 113.922 114.554 -0.042 0.000 2.708 180 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 180 T C 2.124 176.806 174.700 -0.029 0.000 1.037 180 T CA 1.764 63.854 62.100 -0.017 0.000 1.146 180 T CB -0.224 68.671 68.868 0.045 0.000 0.865 180 T HN 0.558 nan 8.240 nan 0.000 0.435 181 R N 1.226 121.695 120.500 -0.051 0.000 2.073 181 R HA 0.080 4.420 4.340 -0.000 0.000 0.234 181 R C 2.226 178.484 176.300 -0.070 0.000 1.134 181 R CA 1.499 57.559 56.100 -0.067 0.000 0.952 181 R CB -0.998 29.211 30.300 -0.152 0.000 0.850 181 R HN 0.380 nan 8.270 nan 0.000 0.433 182 L N -0.192 120.963 121.223 -0.113 0.000 2.056 182 L HA -0.094 4.245 4.340 -0.000 0.000 0.207 182 L C 2.445 179.260 176.870 -0.092 0.000 1.078 182 L CA 1.244 56.011 54.840 -0.122 0.000 0.749 182 L CB -0.455 41.473 42.059 -0.219 0.000 0.901 182 L HN 0.296 nan 8.230 nan 0.000 0.433 183 M N 0.539 120.084 119.600 -0.091 0.000 2.117 183 M HA -0.096 4.383 4.480 -0.000 0.000 0.262 183 M C 2.051 178.326 176.300 -0.043 0.000 1.065 183 M CA 2.043 57.304 55.300 -0.066 0.000 1.114 183 M CB -1.102 31.457 32.600 -0.067 0.000 1.361 183 M HN 0.128 nan 8.290 nan 0.000 0.408 184 G N 0.147 108.925 108.800 -0.037 0.000 2.446 184 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 184 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 184 G C 1.599 176.487 174.900 -0.020 0.000 1.168 184 G CA 1.354 46.440 45.100 -0.022 0.000 0.771 184 G HN 0.550 nan 8.290 nan 0.000 0.551 185 I N 1.437 121.992 120.570 -0.026 0.000 2.163 185 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 185 I C 3.318 179.423 176.117 -0.021 0.000 1.085 185 I CA 1.123 62.411 61.300 -0.021 0.000 1.347 185 I CB -0.264 37.721 38.000 -0.025 0.000 1.044 185 I HN 0.247 nan 8.210 nan 0.000 0.408 186 A N 0.737 123.540 122.820 -0.028 0.000 1.902 186 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 186 A C 2.273 179.848 177.584 -0.015 0.000 1.181 186 A CA 1.499 53.521 52.037 -0.025 0.000 0.623 186 A CB -0.821 18.159 19.000 -0.034 0.000 0.818 186 A HN 0.423 nan 8.150 nan 0.000 0.443 187 L N -1.214 120.002 121.223 -0.013 0.000 2.240 187 L HA 0.005 4.344 4.340 -0.000 0.000 0.211 187 L C 2.668 179.537 176.870 -0.002 0.000 1.106 187 L CA 0.756 55.593 54.840 -0.004 0.000 0.793 187 L CB -0.526 41.533 42.059 0.001 0.000 0.927 187 L HN 0.485 nan 8.230 nan 0.000 0.446 188 G N -0.543 108.254 108.800 -0.005 0.000 2.426 188 G HA2 0.313 4.272 3.960 -0.000 0.000 0.214 188 G HA3 0.313 4.272 3.960 -0.000 0.000 0.214 188 G C 0.877 175.776 174.900 -0.003 0.000 1.156 188 G CA 0.592 45.690 45.100 -0.003 0.000 0.802 188 G HN 0.509 nan 8.290 nan 0.000 0.534 189 G N -0.816 107.981 108.800 -0.005 0.000 2.796 189 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.571 189 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.571 189 G C 0.561 175.459 174.900 -0.004 0.000 1.370 189 G CA -0.182 44.915 45.100 -0.005 0.000 0.856 189 G HN 0.476 nan 8.290 nan 0.000 0.538 190 L N 1.340 122.560 121.223 -0.004 0.000 2.492 190 L HA 0.244 4.584 4.340 -0.000 0.000 0.223 190 L C 2.268 179.137 176.870 -0.002 0.000 1.132 190 L CA 0.669 55.507 54.840 -0.003 0.000 0.850 190 L CB -0.774 41.283 42.059 -0.003 0.000 0.966 190 L HN 0.847 nan 8.230 nan 0.000 0.454 191 G N 0.301 109.101 108.800 -0.001 0.000 2.559 191 G HA2 0.351 4.310 3.960 -0.000 0.000 0.235 191 G HA3 0.351 4.310 3.960 -0.000 0.000 0.235 191 G C 0.374 175.274 174.900 0.000 0.000 1.266 191 G CA 0.372 45.471 45.100 -0.000 0.000 0.847 191 G HN 0.466 nan 8.290 nan 0.000 0.583 192 A N 0.000 122.820 122.820 0.001 0.000 2.254 192 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 192 A CA 0.000 52.038 52.037 0.001 0.000 0.836 192 A CB 0.000 19.001 19.000 0.002 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486