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 1jd2_1_V DATA FIRST_RESID 4 DATA SEQUENCE MTDRYSFSLT TFSPSGKLGQ IDYALTAVKQ GVTSLGIKAT NGVVIATEKK DATA SEQUENCE SSSPLAMSET LSKVSLLTPD IGAVYSGMGP DYRVLVDKSR KVAHTSYKIY DATA SEQUENCE GEYPPTKLLV SEVAKIMQEA TQSGGVRPFG VSLLIAGHDE FNGSLYQVDP DATA SEQUENCE SGSYFPWKAT AIGKGSVAAK TFLEKRWNDE LELEDAIHIA LLTLKESXVE DATA SEQUENCE GEFNGTIELA IIGKGPRFRK LTSQEINDRL EAL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.306 176.300 0.009 0.000 1.140 4 M CA 0.000 55.304 55.300 0.007 0.000 0.988 4 M CB 0.000 32.600 32.600 0.001 0.000 1.302 5 T N 1.715 116.268 114.554 -0.001 0.000 0.541 5 T HA -0.111 4.239 4.350 -0.000 0.000 0.774 5 T C -1.017 173.684 174.700 0.001 0.000 0.992 5 T CA 0.312 62.410 62.100 -0.003 0.000 4.077 5 T CB -0.754 68.115 68.868 0.003 0.000 2.303 5 T HN 0.818 nan 8.240 nan 0.000 0.398 6 D N 1.224 121.616 120.400 -0.013 0.000 2.367 6 D HA 0.171 4.811 4.640 -0.000 0.000 0.255 6 D C 1.235 177.550 176.300 0.024 0.000 1.300 6 D CA -0.222 53.771 54.000 -0.012 0.000 0.959 6 D CB 0.334 41.107 40.800 -0.045 0.000 1.064 6 D HN 0.434 nan 8.370 nan 0.000 0.509 7 R N 2.901 123.456 120.500 0.092 0.000 2.334 7 R HA 0.022 4.362 4.340 -0.000 0.000 0.216 7 R C 0.269 176.573 176.300 0.007 0.000 0.905 7 R CA -0.120 56.019 56.100 0.065 0.000 1.064 7 R CB 0.313 30.663 30.300 0.083 0.000 1.046 7 R HN 0.506 nan 8.270 nan 0.000 0.508 8 Y N 1.777 121.926 120.300 -0.252 0.000 2.603 8 Y HA -0.032 4.518 4.550 -0.000 0.000 0.341 8 Y C 1.195 176.730 175.900 -0.608 0.000 1.272 8 Y CA -0.423 57.343 58.100 -0.556 0.000 1.891 8 Y CB 0.209 38.442 38.460 -0.378 0.000 1.910 8 Y HN 0.088 nan 8.280 nan 0.000 0.432 9 S N 0.067 115.486 115.700 -0.469 0.000 2.575 9 S HA 0.085 4.555 4.470 -0.000 0.000 0.215 9 S C 0.035 174.506 174.600 -0.215 0.000 0.966 9 S CA -0.451 57.596 58.200 -0.255 0.000 0.911 9 S CB -0.587 62.556 63.200 -0.095 0.000 0.780 9 S HN 0.383 nan 8.310 nan 0.000 0.514 10 F N 1.000 120.953 119.950 0.007 0.000 2.461 10 F HA 0.832 5.359 4.527 -0.000 0.000 0.332 10 F C 0.241 176.042 175.800 0.001 0.000 1.073 10 F CA -1.844 56.151 58.000 -0.009 0.000 1.017 10 F CB -0.185 38.793 39.000 -0.036 0.000 1.301 10 F HN -0.218 nan 8.300 nan 0.000 0.492 11 S N 0.623 116.503 115.700 0.300 0.000 2.580 11 S HA 0.403 4.873 4.470 -0.000 0.000 0.274 11 S C 0.572 175.317 174.600 0.243 0.000 1.329 11 S CA -0.631 57.674 58.200 0.176 0.000 1.036 11 S CB 0.717 63.956 63.200 0.065 0.000 0.919 11 S HN 0.620 nan 8.310 nan 0.000 0.515 12 L N 1.730 123.045 121.223 0.153 0.000 2.857 12 L HA 0.241 4.581 4.340 -0.000 0.000 0.249 12 L C 0.039 176.937 176.870 0.047 0.000 1.172 12 L CA 0.153 55.078 54.840 0.141 0.000 0.980 12 L CB 0.313 42.463 42.059 0.152 0.000 1.299 12 L HN 0.546 nan 8.230 nan 0.000 0.535 13 T N 0.421 114.970 114.554 -0.009 0.000 3.008 13 T HA 0.356 4.706 4.350 -0.000 0.000 0.328 13 T C 0.183 174.775 174.700 -0.180 0.000 1.020 13 T CA -0.378 61.667 62.100 -0.091 0.000 1.043 13 T CB 1.609 70.419 68.868 -0.096 0.000 1.010 13 T HN 0.169 nan 8.240 nan 0.000 0.466 14 T N -0.298 114.150 114.554 -0.178 0.000 2.844 14 T HA 0.808 5.158 4.350 -0.000 0.000 0.274 14 T C -0.611 173.931 174.700 -0.263 0.000 0.991 14 T CA -0.841 61.129 62.100 -0.217 0.000 0.983 14 T CB 0.815 69.640 68.868 -0.071 0.000 1.310 14 T HN 0.167 nan 8.240 nan 0.000 0.596 15 F N 2.181 122.126 119.950 -0.010 0.000 2.385 15 F HA 0.493 5.020 4.527 -0.000 0.000 0.360 15 F C 1.267 177.057 175.800 -0.017 0.000 1.122 15 F CA -0.816 57.174 58.000 -0.015 0.000 1.090 15 F CB 1.117 40.112 39.000 -0.008 0.000 1.150 15 F HN 0.768 nan 8.300 nan 0.000 0.472 16 S N 3.257 119.057 115.700 0.166 0.000 2.593 16 S HA 0.244 4.714 4.470 -0.000 0.000 0.269 16 S C -1.942 172.709 174.600 0.086 0.000 1.334 16 S CA -1.046 57.208 58.200 0.090 0.000 1.015 16 S CB 1.095 64.328 63.200 0.054 0.000 0.912 16 S HN 0.392 nan 8.310 nan 0.000 0.541 17 P HA -0.092 nan 4.420 nan 0.000 0.221 17 P C 1.397 178.708 177.300 0.019 0.000 1.145 17 P CA 1.301 64.419 63.100 0.031 0.000 0.795 17 P CB -0.197 31.518 31.700 0.024 0.000 0.775 18 S N -2.064 113.654 115.700 0.029 0.000 2.481 18 S HA 0.137 4.607 4.470 -0.000 0.000 0.231 18 S C 1.666 176.275 174.600 0.014 0.000 0.996 18 S CA 0.634 58.847 58.200 0.022 0.000 0.942 18 S CB -1.182 62.037 63.200 0.031 0.000 0.768 18 S HN 0.289 nan 8.310 nan 0.000 0.520 19 G N 0.672 109.486 108.800 0.023 0.000 2.130 19 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 19 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 19 G C -0.196 174.756 174.900 0.085 0.000 0.999 19 G CA -0.199 44.898 45.100 -0.004 0.000 0.686 19 G HN 0.377 nan 8.290 nan 0.000 0.515 20 K N -0.017 120.452 120.400 0.115 0.000 2.138 20 K HA 0.590 4.910 4.320 -0.000 0.000 0.263 20 K C 0.441 177.118 176.600 0.129 0.000 0.965 20 K CA -0.817 55.534 56.287 0.107 0.000 0.868 20 K CB 1.464 33.989 32.500 0.040 0.000 1.083 20 K HN 0.197 nan 8.250 nan 0.000 0.443 21 L N 3.134 124.405 121.223 0.080 0.000 2.302 21 L HA 0.140 4.480 4.340 -0.000 0.000 0.285 21 L C 1.706 178.472 176.870 -0.174 0.000 1.090 21 L CA -0.222 54.591 54.840 -0.045 0.000 0.866 21 L CB 0.738 42.765 42.059 -0.054 0.000 1.244 21 L HN 0.889 nan 8.230 nan 0.000 0.435 22 G N 2.144 110.794 108.800 -0.250 0.000 2.764 22 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.219 22 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.219 22 G C 1.181 175.628 174.900 -0.755 0.000 1.259 22 G CA 0.537 45.300 45.100 -0.562 0.000 0.793 22 G HN 0.632 nan 8.290 nan 0.000 0.633 23 Q N 0.139 119.716 119.800 -0.371 0.000 2.248 23 Q HA -0.062 4.278 4.340 -0.000 0.000 0.208 23 Q C 2.723 178.685 176.000 -0.063 0.000 0.984 23 Q CA 0.956 56.669 55.803 -0.150 0.000 0.875 23 Q CB -0.222 28.501 28.738 -0.025 0.000 0.910 23 Q HN 0.687 nan 8.270 nan 0.000 0.433 24 I N 0.603 121.123 120.570 -0.085 0.000 2.277 24 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 24 I C 1.728 177.865 176.117 0.034 0.000 1.094 24 I CA 0.852 62.155 61.300 0.005 0.000 1.393 24 I CB -0.299 37.710 38.000 0.015 0.000 1.078 24 I HN 0.051 nan 8.210 nan 0.000 0.417 25 D N 0.683 121.069 120.400 -0.023 0.000 2.092 25 D HA -0.215 4.425 4.640 -0.000 0.000 0.193 25 D C 2.170 178.586 176.300 0.193 0.000 0.994 25 D CA 1.659 55.694 54.000 0.058 0.000 0.828 25 D CB -0.441 40.364 40.800 0.009 0.000 0.963 25 D HN 0.266 nan 8.370 nan 0.000 0.450 26 Y N 1.347 121.678 120.300 0.052 0.000 2.114 26 Y HA -0.150 4.400 4.550 -0.000 0.000 0.282 26 Y C 2.640 178.571 175.900 0.052 0.000 1.165 26 Y CA 0.315 58.443 58.100 0.046 0.000 1.148 26 Y CB -1.390 37.094 38.460 0.040 0.000 0.972 26 Y HN -0.073 nan 8.280 nan 0.000 0.504 27 A N 0.222 123.173 122.820 0.219 0.000 1.883 27 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 27 A C 2.449 180.119 177.584 0.143 0.000 1.186 27 A CA 1.814 53.946 52.037 0.159 0.000 0.624 27 A CB -1.265 17.819 19.000 0.140 0.000 0.822 27 A HN 0.445 nan 8.150 nan 0.000 0.444 28 L N -0.633 120.673 121.223 0.139 0.000 2.081 28 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 28 L C 2.834 179.769 176.870 0.108 0.000 1.080 28 L CA 1.917 56.831 54.840 0.123 0.000 0.754 28 L CB -0.726 41.405 42.059 0.120 0.000 0.893 28 L HN 0.395 nan 8.230 nan 0.000 0.433 29 T N -0.471 114.155 114.554 0.119 0.000 2.684 29 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 29 T C 1.993 176.734 174.700 0.068 0.000 1.036 29 T CA 1.381 63.534 62.100 0.089 0.000 1.148 29 T CB -0.364 68.559 68.868 0.091 0.000 0.863 29 T HN 0.480 nan 8.240 nan 0.000 0.436 30 A N 1.094 123.962 122.820 0.080 0.000 1.948 30 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 30 A C 2.581 180.202 177.584 0.061 0.000 1.177 30 A CA 1.682 53.759 52.037 0.067 0.000 0.636 30 A CB -1.069 17.980 19.000 0.082 0.000 0.815 30 A HN 0.389 nan 8.150 nan 0.000 0.449 31 V N 0.385 120.343 119.914 0.074 0.000 2.261 31 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 31 V C 2.460 178.571 176.094 0.028 0.000 1.047 31 V CA 2.150 64.487 62.300 0.061 0.000 1.015 31 V CB -0.780 31.091 31.823 0.080 0.000 0.642 31 V HN 0.459 nan 8.190 nan 0.000 0.446 32 K N 0.201 120.621 120.400 0.034 0.000 2.059 32 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 32 K C 2.156 178.758 176.600 0.003 0.000 1.050 32 K CA 1.636 57.933 56.287 0.016 0.000 0.927 32 K CB -0.447 32.068 32.500 0.025 0.000 0.714 32 K HN 0.541 nan 8.250 nan 0.000 0.447 33 Q N -0.031 119.774 119.800 0.009 0.000 2.437 33 Q HA -0.020 4.320 4.340 -0.000 0.000 0.210 33 Q C 1.125 177.119 176.000 -0.010 0.000 0.972 33 Q CA 0.550 56.353 55.803 0.001 0.000 0.903 33 Q CB -0.417 28.326 28.738 0.008 0.000 0.967 33 Q HN 0.220 nan 8.270 nan 0.000 0.486 34 G N 0.707 109.497 108.800 -0.016 0.000 2.503 34 G HA2 0.340 4.300 3.960 -0.000 0.000 0.257 34 G HA3 0.340 4.300 3.960 -0.000 0.000 0.257 34 G C 0.081 174.935 174.900 -0.078 0.000 1.214 34 G CA -0.578 44.493 45.100 -0.047 0.000 0.839 34 G HN 0.006 nan 8.290 nan 0.000 0.559 35 V N 0.577 120.426 119.914 -0.108 0.000 3.032 35 V HA 0.064 4.184 4.120 -0.000 0.000 0.307 35 V C 1.180 177.195 176.094 -0.132 0.000 1.097 35 V CA 0.001 62.236 62.300 -0.108 0.000 1.191 35 V CB 0.715 32.471 31.823 -0.111 0.000 0.964 35 V HN 0.772 nan 8.190 nan 0.000 0.494 36 T N 3.569 118.069 114.554 -0.090 0.000 2.907 36 T HA 0.483 4.833 4.350 -0.000 0.000 0.298 36 T C 0.126 174.769 174.700 -0.095 0.000 1.017 36 T CA -0.144 61.906 62.100 -0.082 0.000 1.118 36 T CB 0.835 69.675 68.868 -0.047 0.000 0.948 36 T HN 1.065 nan 8.240 nan 0.000 0.531 37 S N 1.752 117.395 115.700 -0.095 0.000 2.579 37 S HA 0.838 5.308 4.470 -0.000 0.000 0.272 37 S C -1.197 173.364 174.600 -0.065 0.000 1.141 37 S CA -1.102 57.048 58.200 -0.084 0.000 0.843 37 S CB 1.360 64.485 63.200 -0.124 0.000 1.122 37 S HN 0.801 nan 8.310 nan 0.000 0.468 38 L N -1.933 119.263 121.223 -0.045 0.000 2.828 38 L HA 1.098 5.438 4.340 -0.000 0.000 0.264 38 L C -0.309 176.545 176.870 -0.027 0.000 1.106 38 L CA -0.496 54.312 54.840 -0.053 0.000 0.955 38 L CB 0.990 43.012 42.059 -0.061 0.000 1.558 38 L HN 1.248 nan 8.230 nan 0.000 0.386 39 G N -0.193 108.585 108.800 -0.037 0.000 2.703 39 G HA2 0.740 4.700 3.960 -0.000 0.000 0.294 39 G HA3 0.740 4.700 3.960 -0.000 0.000 0.294 39 G C -1.919 172.978 174.900 -0.005 0.000 1.451 39 G CA -0.629 44.470 45.100 -0.002 0.000 0.869 39 G HN 0.727 nan 8.290 nan 0.000 0.516 40 I N 0.206 120.795 120.570 0.032 0.000 2.656 40 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 40 I C -0.383 175.803 176.117 0.114 0.000 1.144 40 I CA -0.880 60.464 61.300 0.073 0.000 1.038 40 I CB 2.802 40.860 38.000 0.097 0.000 1.244 40 I HN 0.423 nan 8.210 nan 0.000 0.420 41 K N 4.261 124.761 120.400 0.165 0.000 2.159 41 K HA 0.845 5.165 4.320 -0.000 0.000 0.266 41 K C -0.718 176.035 176.600 0.255 0.000 0.975 41 K CA -0.235 56.159 56.287 0.178 0.000 0.865 41 K CB 1.690 34.281 32.500 0.150 0.000 1.087 41 K HN 0.799 nan 8.250 nan 0.000 0.446 42 A N 1.699 124.613 122.820 0.157 0.000 2.468 42 A HA 0.359 4.679 4.320 -0.000 0.000 0.270 42 A C 0.988 178.625 177.584 0.089 0.000 1.217 42 A CA -0.079 52.024 52.037 0.110 0.000 0.908 42 A CB 0.535 19.565 19.000 0.050 0.000 1.423 42 A HN 0.874 nan 8.150 nan 0.000 0.459 43 T N -1.195 113.383 114.554 0.040 0.000 2.770 43 T HA -0.102 4.248 4.350 -0.000 0.000 0.258 43 T C 0.804 175.521 174.700 0.027 0.000 1.039 43 T CA 1.388 63.508 62.100 0.033 0.000 1.143 43 T CB -0.466 68.403 68.868 0.002 0.000 0.866 43 T HN 0.742 nan 8.240 nan 0.000 0.428 44 N N 2.088 120.792 118.700 0.007 0.000 2.453 44 N HA 0.444 5.184 4.740 -0.000 0.000 0.270 44 N C 0.375 175.874 175.510 -0.017 0.000 1.195 44 N CA 0.037 53.081 53.050 -0.010 0.000 0.902 44 N CB 0.451 38.925 38.487 -0.021 0.000 1.186 44 N HN 0.777 nan 8.380 nan 0.000 0.510 45 G N -1.201 107.603 108.800 0.006 0.000 2.320 45 G HA2 0.363 4.323 3.960 -0.000 0.000 0.297 45 G HA3 0.363 4.323 3.960 -0.000 0.000 0.297 45 G C -2.283 172.641 174.900 0.040 0.000 1.344 45 G CA -0.508 44.595 45.100 0.006 0.000 0.851 45 G HN 0.093 nan 8.290 nan 0.000 0.567 46 V N -0.914 119.024 119.914 0.038 0.000 3.087 46 V HA 0.848 4.968 4.120 -0.000 0.000 0.306 46 V C -0.766 175.346 176.094 0.030 0.000 1.187 46 V CA -0.646 61.688 62.300 0.057 0.000 0.999 46 V CB 1.878 33.751 31.823 0.084 0.000 1.049 46 V HN 1.641 nan 8.190 nan 0.000 0.431 47 V N 5.191 125.125 119.914 0.033 0.000 2.841 47 V HA 0.783 4.903 4.120 -0.000 0.000 0.310 47 V C -1.166 174.938 176.094 0.017 0.000 1.090 47 V CA -0.436 61.868 62.300 0.008 0.000 0.930 47 V CB 1.871 33.696 31.823 0.002 0.000 1.014 47 V HN 0.836 nan 8.190 nan 0.000 0.425 48 I N 3.971 124.543 120.570 0.004 0.000 2.828 48 I HA 1.070 5.240 4.170 -0.000 0.000 0.302 48 I C -0.410 175.709 176.117 0.002 0.000 1.101 48 I CA -0.782 60.530 61.300 0.020 0.000 1.031 48 I CB 1.982 40.016 38.000 0.056 0.000 1.231 48 I HN 0.961 nan 8.210 nan 0.000 0.427 49 A N 2.508 125.332 122.820 0.006 0.000 2.586 49 A HA 0.896 5.216 4.320 -0.000 0.000 0.290 49 A C -0.740 176.840 177.584 -0.006 0.000 1.086 49 A CA -0.280 51.756 52.037 -0.002 0.000 0.665 49 A CB 1.856 20.852 19.000 -0.007 0.000 1.279 49 A HN 0.954 nan 8.150 nan 0.000 0.423 50 T N -0.912 113.637 114.554 -0.009 0.000 2.653 50 T HA 0.525 4.875 4.350 -0.000 0.000 0.306 50 T C -1.822 172.874 174.700 -0.007 0.000 1.426 50 T CA -0.041 62.045 62.100 -0.022 0.000 1.008 50 T CB 1.365 70.199 68.868 -0.058 0.000 1.692 50 T HN 0.971 nan 8.240 nan 0.000 0.483 51 E N 0.998 121.191 120.200 -0.011 0.000 2.183 51 E HA 0.420 4.770 4.350 -0.000 0.000 0.271 51 E C -0.923 175.678 176.600 0.001 0.000 0.919 51 E CA -0.662 55.745 56.400 0.012 0.000 0.781 51 E CB 1.059 30.781 29.700 0.037 0.000 1.140 51 E HN 0.403 nan 8.360 nan 0.000 0.402 52 K N 3.842 124.248 120.400 0.010 0.000 2.180 52 K HA 0.086 4.406 4.320 -0.000 0.000 0.250 52 K C -0.376 176.236 176.600 0.020 0.000 1.135 52 K CA -0.408 55.890 56.287 0.017 0.000 1.037 52 K CB 0.320 32.831 32.500 0.018 0.000 1.624 52 K HN 0.145 nan 8.250 nan 0.000 0.382 53 K N 1.888 122.297 120.400 0.015 0.000 2.086 53 K HA -0.033 4.287 4.320 -0.000 0.000 0.215 53 K C -0.129 176.484 176.600 0.022 0.000 1.207 53 K CA 0.173 56.470 56.287 0.016 0.000 1.206 53 K CB -0.682 31.821 32.500 0.005 0.000 1.253 53 K HN 0.162 nan 8.250 nan 0.000 0.234 54 S N 1.983 117.697 115.700 0.023 0.000 2.589 54 S HA -0.022 4.448 4.470 -0.000 0.000 0.306 54 S C 0.608 175.220 174.600 0.021 0.000 1.221 54 S CA -0.143 58.071 58.200 0.024 0.000 1.159 54 S CB 0.006 63.219 63.200 0.021 0.000 0.990 54 S HN 0.596 nan 8.310 nan 0.000 0.514 55 S N 3.468 119.182 115.700 0.023 0.000 2.595 55 S HA 0.102 4.572 4.470 -0.000 0.000 0.235 55 S C 0.478 175.088 174.600 0.017 0.000 0.974 55 S CA 0.333 58.545 58.200 0.020 0.000 0.942 55 S CB -0.292 62.922 63.200 0.023 0.000 0.766 55 S HN 0.743 nan 8.310 nan 0.000 0.536 56 S N 0.230 115.940 115.700 0.017 0.000 2.608 56 S HA 0.266 4.736 4.470 -0.000 0.000 0.285 56 S C -2.804 171.805 174.600 0.015 0.000 1.108 56 S CA -0.882 57.327 58.200 0.015 0.000 0.858 56 S CB 1.178 64.387 63.200 0.014 0.000 1.077 56 S HN -0.062 nan 8.310 nan 0.000 0.450 57 P HA 0.172 nan 4.420 nan 0.000 0.245 57 P C 1.155 178.462 177.300 0.012 0.000 1.212 57 P CA 0.210 63.318 63.100 0.013 0.000 0.774 57 P CB 0.072 31.780 31.700 0.012 0.000 0.999 58 L N -1.006 120.225 121.223 0.012 0.000 2.446 58 L HA 0.164 4.504 4.340 -0.000 0.000 0.219 58 L C 1.478 178.356 176.870 0.013 0.000 1.116 58 L CA -0.072 54.775 54.840 0.012 0.000 0.844 58 L CB -0.344 41.721 42.059 0.011 0.000 0.970 58 L HN -0.066 nan 8.230 nan 0.000 0.457 59 A N 0.543 123.373 122.820 0.015 0.000 2.327 59 A HA 0.411 4.731 4.320 -0.000 0.000 0.255 59 A C 0.084 177.678 177.584 0.017 0.000 1.099 59 A CA -0.120 51.928 52.037 0.018 0.000 0.801 59 A CB 0.281 19.294 19.000 0.021 0.000 1.062 59 A HN 0.173 nan 8.150 nan 0.000 0.496 60 M N 2.010 121.621 119.600 0.019 0.000 2.114 60 M HA 0.189 4.669 4.480 -0.000 0.000 0.332 60 M C 1.174 177.487 176.300 0.022 0.000 1.014 60 M CA -0.273 55.037 55.300 0.018 0.000 0.956 60 M CB 1.571 34.181 32.600 0.017 0.000 1.551 60 M HN 0.913 nan 8.290 nan 0.000 0.427 61 S N 2.362 118.074 115.700 0.020 0.000 2.353 61 S HA -0.210 4.260 4.470 -0.000 0.000 0.222 61 S C 1.287 175.904 174.600 0.028 0.000 1.035 61 S CA 1.842 60.056 58.200 0.023 0.000 1.025 61 S CB -0.470 62.739 63.200 0.015 0.000 0.902 61 S HN 0.771 nan 8.310 nan 0.000 0.440 62 E N 1.981 122.196 120.200 0.024 0.000 2.130 62 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 62 E C 2.196 178.818 176.600 0.036 0.000 0.998 62 E CA 1.552 57.969 56.400 0.029 0.000 0.806 62 E CB -1.215 28.498 29.700 0.023 0.000 0.738 62 E HN 0.871 nan 8.360 nan 0.000 0.459 63 T N -1.236 113.338 114.554 0.033 0.000 3.308 63 T HA -0.001 4.349 4.350 -0.000 0.000 0.255 63 T C 0.638 175.365 174.700 0.045 0.000 1.162 63 T CA 0.202 62.323 62.100 0.035 0.000 1.031 63 T CB -0.232 68.652 68.868 0.028 0.000 0.973 63 T HN 0.083 nan 8.240 nan 0.000 0.544 64 L N 1.731 122.987 121.223 0.054 0.000 2.637 64 L HA 0.398 4.738 4.340 -0.000 0.000 0.241 64 L C -0.483 176.442 176.870 0.093 0.000 1.398 64 L CA -0.488 54.395 54.840 0.073 0.000 0.895 64 L CB 0.717 42.819 42.059 0.071 0.000 1.183 64 L HN 0.143 nan 8.230 nan 0.000 0.497 65 S N 1.311 117.070 115.700 0.098 0.000 2.481 65 S HA 0.092 4.562 4.470 -0.000 0.000 0.282 65 S C 1.063 175.773 174.600 0.183 0.000 1.243 65 S CA 0.000 58.275 58.200 0.125 0.000 1.078 65 S CB 0.978 64.248 63.200 0.117 0.000 0.916 65 S HN 0.499 nan 8.310 nan 0.000 0.495 66 K N 1.937 122.454 120.400 0.195 0.000 2.356 66 K HA 0.135 4.455 4.320 -0.000 0.000 0.195 66 K C -0.129 176.650 176.600 0.298 0.000 1.037 66 K CA 0.340 56.789 56.287 0.270 0.000 1.014 66 K CB 0.454 33.104 32.500 0.251 0.000 0.815 66 K HN 0.371 nan 8.250 nan 0.000 0.507 67 V N 1.657 121.723 119.914 0.253 0.000 2.370 67 V HA 0.202 4.322 4.120 -0.000 0.000 0.279 67 V C -0.319 175.969 176.094 0.323 0.000 1.029 67 V CA -0.515 61.956 62.300 0.284 0.000 0.870 67 V CB 1.523 33.464 31.823 0.195 0.000 0.984 67 V HN 0.024 nan 8.190 nan 0.000 0.451 68 S N 4.769 120.673 115.700 0.341 0.000 2.568 68 S HA 0.663 5.133 4.470 -0.000 0.000 0.302 68 S C -0.575 174.074 174.600 0.082 0.000 1.082 68 S CA -0.576 57.737 58.200 0.188 0.000 1.009 68 S CB 1.966 65.189 63.200 0.038 0.000 1.069 68 S HN 0.685 nan 8.310 nan 0.000 0.500 69 L N 3.532 124.616 121.223 -0.233 0.000 2.292 69 L HA 0.448 4.788 4.340 -0.000 0.000 0.284 69 L C -0.133 176.496 176.870 -0.401 0.000 1.065 69 L CA -0.483 53.884 54.840 -0.788 0.000 0.806 69 L CB 0.359 41.801 42.059 -1.027 0.000 1.175 69 L HN 0.742 nan 8.230 nan 0.000 0.431 70 L N 2.891 123.907 121.223 -0.345 0.000 2.347 70 L HA 0.211 4.551 4.340 -0.000 0.000 0.196 70 L C 0.815 177.543 176.870 -0.237 0.000 1.072 70 L CA 0.618 55.331 54.840 -0.213 0.000 0.817 70 L CB 0.154 42.130 42.059 -0.138 0.000 1.029 70 L HN 0.729 nan 8.230 nan 0.000 0.478 71 T N -4.134 110.227 114.554 -0.320 0.000 2.901 71 T HA 0.368 4.718 4.350 -0.000 0.000 0.293 71 T C -2.397 172.023 174.700 -0.467 0.000 1.084 71 T CA -1.827 59.977 62.100 -0.493 0.000 1.008 71 T CB 1.939 70.481 68.868 -0.545 0.000 1.170 71 T HN -0.180 nan 8.240 nan 0.000 0.509 72 P HA 0.084 nan 4.420 nan 0.000 0.234 72 P C -0.120 177.119 177.300 -0.102 0.000 1.162 72 P CA 0.832 63.776 63.100 -0.260 0.000 0.759 72 P CB 0.017 31.607 31.700 -0.184 0.000 0.813 73 D N -0.900 119.429 120.400 -0.119 0.000 2.556 73 D HA 0.306 4.946 4.640 -0.000 0.000 0.237 73 D C 0.504 176.846 176.300 0.070 0.000 1.296 73 D CA 0.046 54.069 54.000 0.040 0.000 0.807 73 D CB 1.017 41.864 40.800 0.078 0.000 1.084 73 D HN 0.248 nan 8.370 nan 0.000 0.510 74 I N 0.022 120.594 120.570 0.003 0.000 2.752 74 I HA 0.559 4.729 4.170 -0.000 0.000 0.295 74 I C -0.143 176.009 176.117 0.058 0.000 1.219 74 I CA -0.976 60.356 61.300 0.054 0.000 1.030 74 I CB 2.721 40.706 38.000 -0.025 0.000 1.259 74 I HN -0.153 nan 8.210 nan 0.000 0.423 75 G N 2.936 111.878 108.800 0.236 0.000 2.642 75 G HA2 0.901 4.861 3.960 -0.000 0.000 0.293 75 G HA3 0.901 4.861 3.960 -0.000 0.000 0.293 75 G C -1.883 173.164 174.900 0.245 0.000 1.341 75 G CA -0.644 44.666 45.100 0.350 0.000 0.916 75 G HN 0.835 nan 8.290 nan 0.000 0.474 76 A N -0.590 122.383 122.820 0.255 0.000 2.572 76 A HA 0.893 5.213 4.320 -0.000 0.000 0.295 76 A C -1.389 176.407 177.584 0.354 0.000 1.072 76 A CA -0.627 51.562 52.037 0.255 0.000 0.691 76 A CB 1.955 21.074 19.000 0.199 0.000 1.291 76 A HN 1.867 nan 8.150 nan 0.000 0.404 77 V N 0.970 121.077 119.914 0.322 0.000 3.182 77 V HA 0.908 5.028 4.120 -0.000 0.000 0.308 77 V C -1.613 174.619 176.094 0.230 0.000 1.240 77 V CA -0.364 62.097 62.300 0.269 0.000 1.063 77 V CB 2.450 34.368 31.823 0.159 0.000 1.076 77 V HN 1.710 nan 8.190 nan 0.000 0.446 78 Y N -0.204 119.937 120.300 -0.266 0.000 2.974 78 Y HA 0.904 5.454 4.550 -0.000 0.000 0.310 78 Y C -0.872 174.937 175.900 -0.152 0.000 1.551 78 Y CA -1.756 56.219 58.100 -0.208 0.000 1.084 78 Y CB 1.224 39.441 38.460 -0.404 0.000 1.446 78 Y HN 0.463 nan 8.280 nan 0.000 0.472 79 S N -0.174 115.317 115.700 -0.349 0.000 2.605 79 S HA 0.657 5.127 4.470 -0.000 0.000 0.279 79 S C -0.269 174.256 174.600 -0.124 0.000 1.166 79 S CA -0.160 57.801 58.200 -0.397 0.000 0.975 79 S CB 0.954 64.036 63.200 -0.197 0.000 1.111 79 S HN 1.811 nan 8.310 nan 0.000 0.465 80 G N 2.911 111.639 108.800 -0.119 0.000 2.217 80 G HA2 0.028 3.988 3.960 -0.000 0.000 0.126 80 G HA3 0.028 3.988 3.960 -0.000 0.000 0.126 80 G C -1.341 173.657 174.900 0.163 0.000 1.293 80 G CA -0.810 44.330 45.100 0.066 0.000 1.219 80 G HN 0.606 nan 8.290 nan 0.000 0.477 81 M N 2.780 122.518 119.600 0.230 0.000 2.319 81 M HA 0.403 4.883 4.480 -0.000 0.000 0.343 81 M C 1.730 178.206 176.300 0.293 0.000 1.364 81 M CA 0.393 55.826 55.300 0.221 0.000 1.292 81 M CB 0.891 33.579 32.600 0.146 0.000 1.432 81 M HN 0.851 nan 8.290 nan 0.000 0.448 82 G N 3.818 112.838 108.800 0.366 0.000 2.624 82 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.221 82 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.221 82 G C -1.076 173.885 174.900 0.103 0.000 1.169 82 G CA 1.109 46.345 45.100 0.226 0.000 0.771 82 G HN 0.484 nan 8.290 nan 0.000 0.598 83 P HA -0.052 nan 4.420 nan 0.000 0.213 83 P C 1.231 178.582 177.300 0.086 0.000 1.170 83 P CA 1.613 64.755 63.100 0.069 0.000 0.902 83 P CB -0.127 31.602 31.700 0.049 0.000 0.789 84 D N -2.230 118.240 120.400 0.117 0.000 2.220 84 D HA -0.235 4.405 4.640 -0.000 0.000 0.198 84 D C 1.756 178.229 176.300 0.288 0.000 1.001 84 D CA 1.175 55.293 54.000 0.197 0.000 0.875 84 D CB -0.862 40.072 40.800 0.223 0.000 0.921 84 D HN 0.278 nan 8.370 nan 0.000 0.454 85 Y N 0.906 121.209 120.300 0.005 0.000 2.184 85 Y HA -0.071 4.479 4.550 -0.000 0.000 0.290 85 Y C 2.373 178.198 175.900 -0.125 0.000 1.129 85 Y CA 1.442 59.459 58.100 -0.138 0.000 1.144 85 Y CB -0.216 37.892 38.460 -0.588 0.000 0.995 85 Y HN -0.225 nan 8.280 nan 0.000 0.513 86 R N 0.155 120.564 120.500 -0.150 0.000 2.097 86 R HA -0.205 4.135 4.340 -0.000 0.000 0.236 86 R C 2.362 178.555 176.300 -0.179 0.000 1.135 86 R CA 2.739 58.701 56.100 -0.231 0.000 0.934 86 R CB -0.868 29.387 30.300 -0.074 0.000 0.846 86 R HN 0.493 nan 8.270 nan 0.000 0.431 87 V N -1.113 118.770 119.914 -0.052 0.000 2.594 87 V HA -0.148 3.972 4.120 -0.000 0.000 0.253 87 V C 1.964 178.042 176.094 -0.026 0.000 1.069 87 V CA 1.597 63.889 62.300 -0.014 0.000 1.082 87 V CB -0.544 31.312 31.823 0.054 0.000 0.680 87 V HN 0.301 nan 8.190 nan 0.000 0.469 88 L N -0.524 120.670 121.223 -0.047 0.000 2.313 88 L HA -0.017 4.323 4.340 -0.000 0.000 0.214 88 L C 2.492 179.239 176.870 -0.205 0.000 1.119 88 L CA 0.965 55.731 54.840 -0.123 0.000 0.809 88 L CB 0.026 41.991 42.059 -0.157 0.000 0.933 88 L HN 0.300 nan 8.230 nan 0.000 0.449 89 V N -0.687 119.041 119.914 -0.310 0.000 2.407 89 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 89 V C 2.023 178.001 176.094 -0.193 0.000 1.041 89 V CA 1.482 63.593 62.300 -0.314 0.000 1.040 89 V CB -0.423 31.120 31.823 -0.465 0.000 0.671 89 V HN 0.392 nan 8.190 nan 0.000 0.455 90 D N 0.688 120.991 120.400 -0.162 0.000 2.103 90 D HA -0.201 4.439 4.640 -0.000 0.000 0.190 90 D C 2.191 178.437 176.300 -0.090 0.000 0.997 90 D CA 1.534 55.467 54.000 -0.111 0.000 0.833 90 D CB -0.310 40.439 40.800 -0.085 0.000 0.961 90 D HN 0.385 nan 8.370 nan 0.000 0.447 91 K N 0.483 120.837 120.400 -0.077 0.000 2.074 91 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 91 K C 2.357 178.918 176.600 -0.066 0.000 1.048 91 K CA 1.264 57.515 56.287 -0.059 0.000 0.926 91 K CB -0.118 32.353 32.500 -0.048 0.000 0.713 91 K HN -0.023 nan 8.250 nan 0.000 0.444 92 S N 0.671 116.316 115.700 -0.093 0.000 2.368 92 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 92 S C 1.829 176.401 174.600 -0.047 0.000 1.029 92 S CA 1.084 59.233 58.200 -0.084 0.000 0.988 92 S CB -0.102 63.030 63.200 -0.112 0.000 0.838 92 S HN 0.283 nan 8.310 nan 0.000 0.462 93 R N 1.119 121.584 120.500 -0.058 0.000 2.092 93 R HA 0.009 4.349 4.340 -0.000 0.000 0.231 93 R C 2.384 178.703 176.300 0.031 0.000 1.119 93 R CA 1.158 57.247 56.100 -0.018 0.000 0.970 93 R CB -0.142 30.115 30.300 -0.071 0.000 0.864 93 R HN 0.309 nan 8.270 nan 0.000 0.440 94 K N 0.604 120.991 120.400 -0.022 0.000 1.984 94 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 94 K C 1.960 178.600 176.600 0.066 0.000 1.046 94 K CA 1.167 57.444 56.287 -0.018 0.000 0.934 94 K CB -0.283 32.194 32.500 -0.039 0.000 0.717 94 K HN 0.001 nan 8.250 nan 0.000 0.438 95 V N 1.330 121.268 119.914 0.040 0.000 2.568 95 V HA -0.223 3.897 4.120 -0.000 0.000 0.253 95 V C 2.057 178.212 176.094 0.102 0.000 1.072 95 V CA 2.026 64.358 62.300 0.053 0.000 1.084 95 V CB -0.511 31.317 31.823 0.008 0.000 0.676 95 V HN 0.508 nan 8.190 nan 0.000 0.469 96 A N -1.493 121.404 122.820 0.129 0.000 2.019 96 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 96 A C 1.847 179.558 177.584 0.210 0.000 1.164 96 A CA 2.148 54.278 52.037 0.155 0.000 0.644 96 A CB -0.604 18.496 19.000 0.166 0.000 0.805 96 A HN 0.763 nan 8.150 nan 0.000 0.449 97 H N -0.827 118.301 119.070 0.096 0.000 2.316 97 H HA -0.000 4.556 4.556 -0.000 0.000 0.314 97 H C 2.648 178.014 175.328 0.063 0.000 1.057 97 H CA 2.052 58.150 56.048 0.084 0.000 1.402 97 H CB -0.732 29.063 29.762 0.054 0.000 1.443 97 H HN 0.546 nan 8.280 nan 0.000 0.559 98 T N -1.851 112.811 114.554 0.179 0.000 2.822 98 T HA -0.112 4.238 4.350 -0.000 0.000 0.270 98 T C 1.648 176.394 174.700 0.076 0.000 1.064 98 T CA 1.665 63.821 62.100 0.092 0.000 1.131 98 T CB -0.352 68.551 68.868 0.058 0.000 0.858 98 T HN 0.099 nan 8.240 nan 0.000 0.483 99 S N -0.794 114.977 115.700 0.117 0.000 2.593 99 S HA 0.444 4.914 4.470 -0.000 0.000 0.236 99 S C -0.107 174.657 174.600 0.274 0.000 0.991 99 S CA -0.750 57.534 58.200 0.139 0.000 0.963 99 S CB 0.102 63.375 63.200 0.122 0.000 0.865 99 S HN 0.659 nan 8.310 nan 0.000 0.488 100 Y N 0.883 121.229 120.300 0.077 0.000 3.140 100 Y HA 0.324 4.874 4.550 -0.000 0.000 0.142 100 Y C 0.757 176.705 175.900 0.080 0.000 0.918 100 Y CA -0.300 57.889 58.100 0.149 0.000 1.896 100 Y CB 0.086 38.595 38.460 0.081 0.000 1.328 100 Y HN -0.092 nan 8.280 nan 0.000 0.257 101 K N 3.002 123.477 120.400 0.125 0.000 3.218 101 K HA -0.056 4.264 4.320 -0.000 0.000 0.267 101 K C 0.850 177.374 176.600 -0.127 0.000 0.733 101 K CA 0.780 56.993 56.287 -0.124 0.000 1.001 101 K CB -1.071 31.158 32.500 -0.451 0.000 0.930 101 K HN 0.549 nan 8.250 nan 0.000 0.431 102 I N -0.551 119.896 120.570 -0.205 0.000 2.817 102 I HA -0.455 3.715 4.170 -0.000 0.000 0.236 102 I C 0.673 176.465 176.117 -0.541 0.000 0.836 102 I CA 1.898 62.948 61.300 -0.417 0.000 1.274 102 I CB -0.745 36.888 38.000 -0.612 0.000 0.982 102 I HN 0.464 nan 8.210 nan 0.000 0.404 103 Y N -0.341 119.774 120.300 -0.308 0.000 2.500 103 Y HA 0.395 4.945 4.550 -0.000 0.000 0.246 103 Y C 1.698 177.470 175.900 -0.214 0.000 1.146 103 Y CA 0.378 58.295 58.100 -0.304 0.000 1.230 103 Y CB 0.647 38.805 38.460 -0.504 0.000 1.214 103 Y HN 0.229 nan 8.280 nan 0.000 0.526 104 G N 1.242 109.996 108.800 -0.076 0.000 2.180 104 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.263 104 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.263 104 G C 0.076 174.900 174.900 -0.126 0.000 0.989 104 G CA 0.856 45.894 45.100 -0.104 0.000 0.692 104 G HN 0.523 nan 8.290 nan 0.000 0.526 105 E N -1.039 119.106 120.200 -0.091 0.000 2.383 105 E HA 0.601 4.951 4.350 -0.000 0.000 0.275 105 E C -0.837 175.776 176.600 0.022 0.000 0.918 105 E CA -1.437 54.918 56.400 -0.074 0.000 0.764 105 E CB 1.060 30.791 29.700 0.052 0.000 1.252 105 E HN 0.107 nan 8.360 nan 0.000 0.449 106 Y N 1.490 121.854 120.300 0.106 0.000 2.480 106 Y HA 0.170 4.720 4.550 -0.000 0.000 0.338 106 Y C -1.622 174.270 175.900 -0.015 0.000 1.220 106 Y CA -1.386 56.746 58.100 0.054 0.000 1.430 106 Y CB 0.123 38.571 38.460 -0.021 0.000 1.311 106 Y HN 0.365 nan 8.280 nan 0.000 0.575 107 P HA 0.079 nan 4.420 nan 0.000 0.272 107 P C -2.641 174.401 177.300 -0.430 0.000 1.223 107 P CA -1.291 61.251 63.100 -0.929 0.000 0.784 107 P CB 0.659 31.828 31.700 -0.885 0.000 0.923 108 P HA 0.092 nan 4.420 nan 0.000 0.281 108 P C 0.845 178.015 177.300 -0.216 0.000 1.249 108 P CA -0.118 62.851 63.100 -0.218 0.000 0.810 108 P CB 0.527 32.125 31.700 -0.171 0.000 1.008 109 T N 2.141 116.620 114.554 -0.125 0.000 2.565 109 T HA -0.257 4.093 4.350 -0.000 0.000 0.265 109 T C 1.667 176.179 174.700 -0.313 0.000 1.082 109 T CA 2.572 64.592 62.100 -0.133 0.000 1.173 109 T CB -0.830 68.063 68.868 0.041 0.000 0.864 109 T HN 0.625 nan 8.240 nan 0.000 0.425 110 K N 1.473 121.685 120.400 -0.312 0.000 2.173 110 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 110 K C 2.268 178.610 176.600 -0.430 0.000 1.046 110 K CA 1.535 57.531 56.287 -0.484 0.000 0.929 110 K CB -0.622 31.771 32.500 -0.180 0.000 0.720 110 K HN 0.311 nan 8.250 nan 0.000 0.453 111 L N 0.267 121.299 121.223 -0.318 0.000 2.095 111 L HA -0.074 4.266 4.340 -0.000 0.000 0.204 111 L C 2.501 179.185 176.870 -0.309 0.000 1.080 111 L CA 0.195 54.862 54.840 -0.289 0.000 0.759 111 L CB -0.358 41.541 42.059 -0.268 0.000 0.914 111 L HN 0.172 nan 8.230 nan 0.000 0.439 112 L N -0.254 120.780 121.223 -0.314 0.000 1.989 112 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 112 L C 2.419 179.114 176.870 -0.291 0.000 1.071 112 L CA 1.802 56.487 54.840 -0.259 0.000 0.749 112 L CB -0.647 41.284 42.059 -0.215 0.000 0.890 112 L HN -0.065 nan 8.230 nan 0.000 0.431 113 V N -0.800 118.886 119.914 -0.381 0.000 2.324 113 V HA -0.331 3.789 4.120 -0.000 0.000 0.250 113 V C 2.833 178.575 176.094 -0.587 0.000 1.060 113 V CA 1.926 63.944 62.300 -0.471 0.000 1.042 113 V CB -0.957 30.464 31.823 -0.671 0.000 0.650 113 V HN 0.680 nan 8.190 nan 0.000 0.450 114 S N -0.764 114.547 115.700 -0.648 0.000 2.365 114 S HA -0.259 4.211 4.470 -0.000 0.000 0.225 114 S C 2.040 176.443 174.600 -0.328 0.000 1.039 114 S CA 1.874 59.723 58.200 -0.585 0.000 1.033 114 S CB -0.306 62.672 63.200 -0.369 0.000 0.887 114 S HN 0.651 nan 8.310 nan 0.000 0.447 115 E N 0.625 120.678 120.200 -0.244 0.000 2.058 115 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 115 E C 2.322 178.825 176.600 -0.162 0.000 0.997 115 E CA 1.377 57.684 56.400 -0.156 0.000 0.801 115 E CB -0.887 28.744 29.700 -0.115 0.000 0.746 115 E HN 0.492 nan 8.360 nan 0.000 0.450 116 V N 1.999 121.794 119.914 -0.199 0.000 2.252 116 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 116 V C 2.561 178.542 176.094 -0.188 0.000 1.056 116 V CA 2.116 64.301 62.300 -0.191 0.000 1.022 116 V CB -1.209 30.499 31.823 -0.191 0.000 0.641 116 V HN 0.274 nan 8.190 nan 0.000 0.445 117 A N -0.096 122.600 122.820 -0.205 0.000 1.884 117 A HA -0.373 3.947 4.320 -0.000 0.000 0.219 117 A C 2.370 179.903 177.584 -0.085 0.000 1.197 117 A CA 2.696 54.657 52.037 -0.126 0.000 0.637 117 A CB -0.711 18.226 19.000 -0.105 0.000 0.827 117 A HN 0.558 nan 8.150 nan 0.000 0.450 118 K N -0.428 119.920 120.400 -0.087 0.000 2.113 118 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 118 K C 1.865 178.435 176.600 -0.051 0.000 1.047 118 K CA 1.822 58.079 56.287 -0.049 0.000 0.928 118 K CB -0.347 32.124 32.500 -0.048 0.000 0.716 118 K HN 0.596 nan 8.250 nan 0.000 0.446 119 I N 0.583 121.099 120.570 -0.091 0.000 2.163 119 I HA -0.303 3.867 4.170 -0.000 0.000 0.240 119 I C 2.510 178.561 176.117 -0.109 0.000 1.081 119 I CA 1.246 62.489 61.300 -0.096 0.000 1.353 119 I CB -0.239 37.668 38.000 -0.154 0.000 1.054 119 I HN 0.220 nan 8.210 nan 0.000 0.407 120 M N -0.122 119.354 119.600 -0.207 0.000 2.108 120 M HA -0.246 4.234 4.480 -0.000 0.000 0.261 120 M C 2.427 178.734 176.300 0.013 0.000 1.066 120 M CA 1.666 56.857 55.300 -0.183 0.000 1.107 120 M CB -0.565 31.916 32.600 -0.198 0.000 1.356 120 M HN 0.292 nan 8.290 nan 0.000 0.406 121 Q N 1.255 121.057 119.800 0.002 0.000 2.050 121 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 121 Q C 1.559 177.587 176.000 0.046 0.000 0.980 121 Q CA 1.778 57.600 55.803 0.032 0.000 0.840 121 Q CB -0.231 28.521 28.738 0.024 0.000 0.898 121 Q HN 0.589 nan 8.270 nan 0.000 0.424 122 E N -0.104 120.121 120.200 0.041 0.000 2.219 122 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 122 E C 1.609 178.254 176.600 0.076 0.000 0.998 122 E CA 0.975 57.405 56.400 0.050 0.000 0.818 122 E CB -0.099 29.626 29.700 0.041 0.000 0.741 122 E HN 0.429 nan 8.360 nan 0.000 0.477 123 A N 0.359 123.259 122.820 0.132 0.000 2.206 123 A HA -0.026 4.294 4.320 -0.000 0.000 0.211 123 A C 1.915 179.562 177.584 0.104 0.000 1.158 123 A CA 0.789 52.925 52.037 0.164 0.000 0.761 123 A CB 0.031 19.252 19.000 0.368 0.000 0.801 123 A HN 0.056 nan 8.150 nan 0.000 0.473 124 T N -1.310 113.290 114.554 0.077 0.000 3.086 124 T HA 0.174 4.524 4.350 -0.000 0.000 0.250 124 T C 1.321 176.018 174.700 -0.004 0.000 1.074 124 T CA 0.851 62.971 62.100 0.034 0.000 0.988 124 T CB 0.177 69.066 68.868 0.035 0.000 0.988 124 T HN 0.655 nan 8.240 nan 0.000 0.530 125 Q N -0.451 119.357 119.800 0.012 0.000 2.451 125 Q HA 0.226 4.566 4.340 -0.000 0.000 0.216 125 Q C -0.019 175.989 176.000 0.014 0.000 0.746 125 Q CA -0.024 55.779 55.803 -0.000 0.000 0.940 125 Q CB 0.679 29.421 28.738 0.005 0.000 1.311 125 Q HN 0.209 nan 8.270 nan 0.000 0.481 126 S N 1.334 117.048 115.700 0.023 0.000 2.558 126 S HA 0.229 4.699 4.470 -0.000 0.000 0.291 126 S C 0.457 175.063 174.600 0.009 0.000 1.306 126 S CA 0.316 58.526 58.200 0.017 0.000 1.056 126 S CB 0.709 63.922 63.200 0.022 0.000 0.836 126 S HN 0.422 nan 8.310 nan 0.000 0.504 127 G N 0.783 109.580 108.800 -0.006 0.000 2.664 127 G HA2 0.419 4.379 3.960 -0.000 0.000 0.242 127 G HA3 0.419 4.379 3.960 -0.000 0.000 0.242 127 G C 1.161 176.026 174.900 -0.058 0.000 1.225 127 G CA -0.197 44.881 45.100 -0.037 0.000 0.849 127 G HN 1.565 nan 8.290 nan 0.000 0.581 128 G N -1.720 107.024 108.800 -0.092 0.000 2.175 128 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.265 128 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.265 128 G C 0.508 175.398 174.900 -0.016 0.000 0.979 128 G CA 1.373 46.448 45.100 -0.043 0.000 0.663 128 G HN 2.044 nan 8.290 nan 0.000 0.533 129 V N -3.237 116.675 119.914 -0.003 0.000 3.145 129 V HA 1.026 5.146 4.120 -0.000 0.000 0.311 129 V C -0.099 175.995 176.094 0.001 0.000 1.238 129 V CA -0.820 61.468 62.300 -0.020 0.000 1.066 129 V CB 1.722 33.522 31.823 -0.038 0.000 1.144 129 V HN 0.996 nan 8.190 nan 0.000 0.465 130 R N -0.035 120.446 120.500 -0.032 0.000 2.670 130 R HA 0.805 5.145 4.340 -0.000 0.000 0.289 130 R C -3.040 173.245 176.300 -0.025 0.000 0.965 130 R CA -1.796 54.298 56.100 -0.011 0.000 0.899 130 R CB 1.188 31.480 30.300 -0.014 0.000 1.173 130 R HN 0.503 nan 8.270 nan 0.000 0.456 131 P HA -0.048 nan 4.420 nan 0.000 0.270 131 P C -0.874 176.484 177.300 0.098 0.000 1.221 131 P CA 0.054 63.222 63.100 0.113 0.000 0.788 131 P CB 0.286 32.055 31.700 0.116 0.000 0.904 132 F N -0.003 119.978 119.950 0.051 0.000 2.450 132 F HA 0.358 4.885 4.527 -0.000 0.000 0.339 132 F C 1.679 177.527 175.800 0.080 0.000 1.146 132 F CA 0.529 58.567 58.000 0.063 0.000 1.267 132 F CB 0.025 39.064 39.000 0.066 0.000 1.178 132 F HN 0.230 nan 8.300 nan 0.000 0.585 133 G N 1.657 110.594 108.800 0.227 0.000 4.403 133 G HA2 0.521 4.481 3.960 -0.000 0.000 0.297 133 G HA3 0.521 4.481 3.960 -0.000 0.000 0.297 133 G C -1.309 173.722 174.900 0.218 0.000 1.325 133 G CA -0.276 44.935 45.100 0.185 0.000 1.378 133 G HN 0.620 nan 8.290 nan 0.000 0.595 134 V N -3.103 116.961 119.914 0.249 0.000 3.204 134 V HA 0.839 4.958 4.120 -0.000 0.000 0.298 134 V C -0.577 175.640 176.094 0.205 0.000 1.328 134 V CA -1.079 61.370 62.300 0.249 0.000 1.035 134 V CB 1.574 33.600 31.823 0.338 0.000 1.095 134 V HN 0.098 nan 8.190 nan 0.000 0.442 135 S N 1.634 117.445 115.700 0.185 0.000 2.513 135 S HA 0.937 5.407 4.470 -0.000 0.000 0.299 135 S C -0.842 173.868 174.600 0.183 0.000 1.087 135 S CA -0.623 57.677 58.200 0.166 0.000 1.012 135 S CB 1.391 64.676 63.200 0.142 0.000 1.044 135 S HN 0.723 nan 8.310 nan 0.000 0.485 136 L N 2.637 123.970 121.223 0.184 0.000 2.354 136 L HA 0.675 5.015 4.340 -0.000 0.000 0.264 136 L C -1.189 175.798 176.870 0.195 0.000 1.008 136 L CA -0.701 54.263 54.840 0.206 0.000 0.819 136 L CB 1.420 43.606 42.059 0.211 0.000 1.339 136 L HN 0.376 nan 8.230 nan 0.000 0.420 137 L N 3.313 124.650 121.223 0.191 0.000 2.349 137 L HA 0.611 4.951 4.340 -0.000 0.000 0.278 137 L C -0.886 176.104 176.870 0.199 0.000 0.996 137 L CA -0.338 54.618 54.840 0.194 0.000 0.825 137 L CB 2.064 44.206 42.059 0.138 0.000 1.243 137 L HN 0.474 nan 8.230 nan 0.000 0.412 138 I N 2.625 123.325 120.570 0.217 0.000 2.474 138 I HA 0.696 4.865 4.170 -0.000 0.000 0.294 138 I C -0.148 176.102 176.117 0.221 0.000 1.005 138 I CA -0.451 60.965 61.300 0.194 0.000 1.113 138 I CB 2.176 40.259 38.000 0.138 0.000 1.289 138 I HN 0.644 nan 8.210 nan 0.000 0.436 139 A N 4.214 127.152 122.820 0.196 0.000 2.371 139 A HA 0.967 5.287 4.320 -0.000 0.000 0.311 139 A C -0.349 177.347 177.584 0.187 0.000 1.068 139 A CA -0.361 51.792 52.037 0.193 0.000 0.744 139 A CB 1.687 20.785 19.000 0.162 0.000 1.239 139 A HN 0.879 nan 8.150 nan 0.000 0.435 140 G N 0.340 109.254 108.800 0.190 0.000 2.634 140 G HA2 0.618 4.578 3.960 -0.000 0.000 0.309 140 G HA3 0.618 4.578 3.960 -0.000 0.000 0.309 140 G C -1.522 173.515 174.900 0.228 0.000 1.299 140 G CA -0.239 44.969 45.100 0.180 0.000 0.798 140 G HN 1.228 nan 8.290 nan 0.000 0.490 141 H N -0.193 118.925 119.070 0.079 0.000 3.037 141 H HA 0.574 5.130 4.556 -0.000 0.000 0.355 141 H C -2.059 173.311 175.328 0.070 0.000 1.263 141 H CA -0.124 55.970 56.048 0.076 0.000 1.129 141 H CB 2.700 32.503 29.762 0.068 0.000 1.861 141 H HN 0.759 nan 8.280 nan 0.000 0.546 142 D N 1.388 121.259 120.400 -0.881 0.000 2.878 142 D HA 0.060 4.700 4.640 -0.000 0.000 0.211 142 D C 0.545 176.530 176.300 -0.526 0.000 1.271 142 D CA -0.668 53.009 54.000 -0.540 0.000 0.845 142 D CB 1.252 41.966 40.800 -0.142 0.000 1.679 142 D HN 0.606 nan 8.370 nan 0.000 0.536 143 E N 0.569 120.615 120.200 -0.257 0.000 2.277 143 E HA -0.294 4.056 4.350 -0.000 0.000 0.216 143 E C 0.323 176.737 176.600 -0.309 0.000 1.068 143 E CA 1.778 58.075 56.400 -0.173 0.000 0.866 143 E CB -0.049 29.617 29.700 -0.057 0.000 0.749 143 E HN 0.587 nan 8.360 nan 0.000 0.465 144 F N -1.255 118.640 119.950 -0.091 0.000 2.721 144 F HA 0.199 4.726 4.527 -0.000 0.000 0.301 144 F C 1.719 177.499 175.800 -0.033 0.000 1.096 144 F CA -0.043 57.930 58.000 -0.044 0.000 1.308 144 F CB 0.430 39.411 39.000 -0.031 0.000 1.086 144 F HN -0.052 nan 8.300 nan 0.000 0.587 145 N N -0.939 117.808 118.700 0.078 0.000 2.257 145 N HA 0.223 4.963 4.740 -0.000 0.000 0.200 145 N C 1.706 177.251 175.510 0.057 0.000 1.163 145 N CA 1.033 54.126 53.050 0.072 0.000 0.891 145 N CB 1.273 39.807 38.487 0.078 0.000 1.067 145 N HN 0.317 nan 8.380 nan 0.000 0.497 146 G N 1.288 110.096 108.800 0.014 0.000 4.951 146 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.295 146 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.295 146 G C -0.169 174.866 174.900 0.225 0.000 1.540 146 G CA 0.628 45.809 45.100 0.133 0.000 1.044 146 G HN 0.990 nan 8.290 nan 0.000 0.731 147 S N -1.609 114.188 115.700 0.162 0.000 2.707 147 S HA 0.633 5.103 4.470 -0.000 0.000 0.270 147 S C -1.779 172.886 174.600 0.108 0.000 1.031 147 S CA 0.255 58.523 58.200 0.113 0.000 0.866 147 S CB 1.506 64.837 63.200 0.219 0.000 1.114 147 S HN 2.270 nan 8.310 nan 0.000 0.465 148 L N 0.693 121.885 121.223 -0.051 0.000 2.493 148 L HA 0.856 5.196 4.340 -0.000 0.000 0.265 148 L C -2.262 174.538 176.870 -0.117 0.000 0.954 148 L CA -0.257 54.609 54.840 0.043 0.000 0.844 148 L CB 1.372 43.473 42.059 0.069 0.000 1.302 148 L HN 0.933 nan 8.230 nan 0.000 0.405 149 Y N 2.102 122.525 120.300 0.204 0.000 2.609 149 Y HA 0.681 5.231 4.550 -0.000 0.000 0.342 149 Y C -0.576 175.507 175.900 0.305 0.000 1.058 149 Y CA -0.554 57.696 58.100 0.250 0.000 1.055 149 Y CB 2.132 40.687 38.460 0.158 0.000 1.292 149 Y HN 0.643 nan 8.280 nan 0.000 0.476 150 Q N 1.442 121.576 119.800 0.556 0.000 2.356 150 Q HA 0.748 5.088 4.340 -0.000 0.000 0.270 150 Q C -2.219 173.947 176.000 0.277 0.000 1.058 150 Q CA -0.848 55.240 55.803 0.474 0.000 0.802 150 Q CB 2.245 31.438 28.738 0.760 0.000 1.303 150 Q HN 0.593 nan 8.270 nan 0.000 0.444 151 V N 3.436 123.462 119.914 0.187 0.000 2.483 151 V HA 0.357 4.477 4.120 -0.000 0.000 0.297 151 V C -0.677 175.472 176.094 0.092 0.000 1.027 151 V CA -0.873 61.471 62.300 0.073 0.000 0.855 151 V CB 1.650 33.499 31.823 0.043 0.000 0.995 151 V HN 0.790 nan 8.190 nan 0.000 0.424 152 D N 5.382 125.817 120.400 0.058 0.000 2.388 152 D HA 0.391 5.031 4.640 -0.000 0.000 0.254 152 D C -1.713 174.640 176.300 0.090 0.000 1.111 152 D CA -1.938 52.134 54.000 0.119 0.000 0.993 152 D CB 1.888 42.791 40.800 0.170 0.000 1.118 152 D HN 0.187 nan 8.370 nan 0.000 0.502 153 P HA -0.107 nan 4.420 nan 0.000 0.222 153 P C 1.208 178.568 177.300 0.099 0.000 1.147 153 P CA 1.112 64.287 63.100 0.125 0.000 0.790 153 P CB 0.181 31.975 31.700 0.157 0.000 0.780 154 S N -1.804 113.948 115.700 0.088 0.000 2.423 154 S HA 0.026 4.496 4.470 -0.000 0.000 0.231 154 S C 1.850 176.481 174.600 0.052 0.000 1.014 154 S CA 1.405 59.647 58.200 0.071 0.000 0.965 154 S CB -1.165 62.083 63.200 0.079 0.000 0.785 154 S HN 0.284 nan 8.310 nan 0.000 0.495 155 G N 0.261 109.084 108.800 0.038 0.000 2.391 155 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.204 155 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.204 155 G C 0.217 175.128 174.900 0.019 0.000 1.012 155 G CA -0.097 45.018 45.100 0.025 0.000 0.651 155 G HN 0.764 nan 8.290 nan 0.000 0.494 156 S N 0.863 116.537 115.700 -0.043 0.000 2.558 156 S HA 0.477 4.947 4.470 -0.000 0.000 0.287 156 S C -0.188 174.174 174.600 -0.397 0.000 1.321 156 S CA 0.908 58.980 58.200 -0.212 0.000 1.048 156 S CB 0.243 63.322 63.200 -0.200 0.000 0.844 156 S HN 1.358 nan 8.310 nan 0.000 0.512 157 Y N -0.654 119.277 120.300 -0.615 0.000 2.524 157 Y HA 0.829 5.379 4.550 -0.000 0.000 0.347 157 Y C -1.244 174.256 175.900 -0.666 0.000 1.005 157 Y CA -1.878 55.836 58.100 -0.645 0.000 1.025 157 Y CB 0.879 39.195 38.460 -0.241 0.000 1.275 157 Y HN 0.476 nan 8.280 nan 0.000 0.460 158 F N 0.486 120.537 119.950 0.167 0.000 2.643 158 F HA 0.832 5.359 4.527 -0.000 0.000 0.314 158 F C -3.075 172.677 175.800 -0.081 0.000 1.096 158 F CA -2.992 54.955 58.000 -0.088 0.000 0.953 158 F CB 1.895 40.649 39.000 -0.410 0.000 1.345 158 F HN 0.256 nan 8.300 nan 0.000 0.468 159 P HA 0.314 nan 4.420 nan 0.000 0.304 159 P C -1.869 175.197 177.300 -0.391 0.000 1.366 159 P CA -0.297 62.518 63.100 -0.475 0.000 0.859 159 P CB 1.056 32.421 31.700 -0.559 0.000 0.961 160 W N 2.501 123.690 121.300 -0.186 0.000 2.706 160 W HA 0.453 5.113 4.660 -0.000 0.000 0.346 160 W C 1.516 177.892 176.519 -0.239 0.000 1.071 160 W CA -0.576 56.660 57.345 -0.181 0.000 1.206 160 W CB 1.899 31.285 29.460 -0.124 0.000 1.413 160 W HN 0.269 nan 8.180 nan 0.000 0.542 161 K N 1.540 121.893 120.400 -0.079 0.000 2.167 161 K HA 0.330 4.650 4.320 -0.000 0.000 0.203 161 K C 0.391 176.807 176.600 -0.307 0.000 1.052 161 K CA 0.875 56.951 56.287 -0.352 0.000 0.956 161 K CB 0.225 32.110 32.500 -1.026 0.000 0.735 161 K HN 0.400 nan 8.250 nan 0.000 0.451 162 A N -0.177 122.507 122.820 -0.226 0.000 2.583 162 A HA 0.565 4.885 4.320 -0.000 0.000 0.292 162 A C -0.876 176.542 177.584 -0.276 0.000 1.045 162 A CA -0.513 51.413 52.037 -0.186 0.000 0.672 162 A CB 1.709 20.583 19.000 -0.211 0.000 1.283 162 A HN -0.053 nan 8.150 nan 0.000 0.419 163 T N -1.381 112.969 114.554 -0.340 0.000 2.636 163 T HA 0.789 5.139 4.350 -0.000 0.000 0.298 163 T C -1.528 172.959 174.700 -0.354 0.000 1.849 163 T CA 0.698 62.456 62.100 -0.569 0.000 0.963 163 T CB 0.816 68.916 68.868 -1.280 0.000 1.907 163 T HN 2.654 nan 8.240 nan 0.000 0.496 164 A N 0.865 123.478 122.820 -0.344 0.000 2.609 164 A HA 0.937 5.256 4.320 -0.000 0.000 0.291 164 A C -1.472 176.006 177.584 -0.177 0.000 1.096 164 A CA -0.579 51.339 52.037 -0.197 0.000 0.684 164 A CB 1.102 20.020 19.000 -0.137 0.000 1.282 164 A HN 1.479 nan 8.150 nan 0.000 0.412 165 I N -2.496 118.008 120.570 -0.110 0.000 3.102 165 I HA 0.917 5.087 4.170 -0.000 0.000 0.310 165 I C 0.312 176.389 176.117 -0.066 0.000 1.246 165 I CA -0.344 60.911 61.300 -0.075 0.000 0.979 165 I CB 1.892 39.870 38.000 -0.035 0.000 1.267 165 I HN 2.215 nan 8.210 nan 0.000 0.451 166 G N 2.216 110.988 108.800 -0.047 0.000 2.582 166 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.222 166 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.222 166 G C 0.106 174.982 174.900 -0.040 0.000 1.311 166 G CA 0.068 45.138 45.100 -0.050 0.000 0.915 166 G HN 1.037 nan 8.290 nan 0.000 0.528 167 K N -0.274 120.103 120.400 -0.039 0.000 1.975 167 K HA -0.247 4.073 4.320 -0.000 0.000 0.233 167 K C 2.259 178.842 176.600 -0.029 0.000 0.991 167 K CA 2.506 58.775 56.287 -0.030 0.000 1.022 167 K CB -0.849 31.632 32.500 -0.032 0.000 0.723 167 K HN 1.162 nan 8.250 nan 0.000 0.473 168 G N 0.183 108.964 108.800 -0.031 0.000 3.414 168 G HA2 0.019 3.979 3.960 -0.000 0.000 0.258 168 G HA3 0.019 3.979 3.960 -0.000 0.000 0.258 168 G C 1.049 175.930 174.900 -0.033 0.000 1.348 168 G CA 0.521 45.604 45.100 -0.029 0.000 1.319 168 G HN 0.431 nan 8.290 nan 0.000 0.555 169 S N 0.366 116.040 115.700 -0.042 0.000 2.378 169 S HA -0.256 4.214 4.470 -0.000 0.000 0.221 169 S C 2.384 176.949 174.600 -0.058 0.000 1.037 169 S CA 1.808 59.971 58.200 -0.062 0.000 1.069 169 S CB -0.953 62.207 63.200 -0.066 0.000 1.006 169 S HN 0.345 nan 8.310 nan 0.000 0.423 170 V N 3.303 123.191 119.914 -0.044 0.000 2.278 170 V HA -0.212 3.908 4.120 -0.000 0.000 0.251 170 V C 3.101 179.181 176.094 -0.023 0.000 1.062 170 V CA 1.879 64.158 62.300 -0.036 0.000 1.038 170 V CB -2.190 29.619 31.823 -0.023 0.000 0.646 170 V HN 0.726 nan 8.190 nan 0.000 0.447 171 A N 0.726 123.536 122.820 -0.017 0.000 1.841 171 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 171 A C 2.522 180.124 177.584 0.030 0.000 1.199 171 A CA 3.012 55.046 52.037 -0.004 0.000 0.621 171 A CB -1.299 17.692 19.000 -0.015 0.000 0.835 171 A HN 0.758 nan 8.150 nan 0.000 0.445 172 A N -0.475 122.362 122.820 0.028 0.000 1.892 172 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 172 A C 2.124 179.727 177.584 0.033 0.000 1.188 172 A CA 2.076 54.150 52.037 0.061 0.000 0.631 172 A CB -0.612 18.394 19.000 0.009 0.000 0.822 172 A HN 0.549 nan 8.150 nan 0.000 0.447 173 K N -1.088 119.288 120.400 -0.040 0.000 2.034 173 K HA -0.183 4.137 4.320 -0.000 0.000 0.214 173 K C 2.151 178.747 176.600 -0.007 0.000 1.051 173 K CA 2.046 58.285 56.287 -0.081 0.000 0.931 173 K CB -0.719 31.707 32.500 -0.124 0.000 0.715 173 K HN 0.551 nan 8.250 nan 0.000 0.446 174 T N 1.336 115.907 114.554 0.029 0.000 2.720 174 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 174 T C 1.457 176.255 174.700 0.164 0.000 1.037 174 T CA 1.145 63.284 62.100 0.066 0.000 1.144 174 T CB -0.323 68.570 68.868 0.041 0.000 0.864 174 T HN 0.160 nan 8.240 nan 0.000 0.444 175 F N 1.792 121.726 119.950 -0.028 0.000 2.171 175 F HA 0.039 4.566 4.527 -0.000 0.000 0.300 175 F C 1.846 177.648 175.800 0.003 0.000 1.090 175 F CA 0.596 58.586 58.000 -0.017 0.000 1.293 175 F CB -0.926 38.057 39.000 -0.028 0.000 1.013 175 F HN 0.121 nan 8.300 nan 0.000 0.486 176 L N -0.162 121.086 121.223 0.041 0.000 2.005 176 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 176 L C 2.352 179.249 176.870 0.046 0.000 1.072 176 L CA 1.552 56.352 54.840 -0.066 0.000 0.744 176 L CB -0.910 41.095 42.059 -0.090 0.000 0.895 176 L HN 0.016 nan 8.230 nan 0.000 0.433 177 E N 0.053 120.286 120.200 0.056 0.000 2.233 177 E HA -0.271 4.079 4.350 -0.000 0.000 0.199 177 E C 2.111 178.789 176.600 0.129 0.000 1.004 177 E CA 1.240 57.690 56.400 0.084 0.000 0.819 177 E CB 0.070 29.804 29.700 0.058 0.000 0.738 177 E HN 0.397 nan 8.360 nan 0.000 0.478 178 K N -0.183 120.301 120.400 0.141 0.000 2.044 178 K HA 0.044 4.364 4.320 -0.000 0.000 0.204 178 K C 2.036 178.716 176.600 0.133 0.000 1.045 178 K CA 0.384 56.762 56.287 0.153 0.000 0.951 178 K CB 0.150 32.776 32.500 0.211 0.000 0.738 178 K HN -0.061 nan 8.250 nan 0.000 0.443 179 R N -0.413 120.140 120.500 0.090 0.000 2.275 179 R HA -0.005 4.335 4.340 -0.000 0.000 0.199 179 R C 0.477 176.800 176.300 0.039 0.000 0.989 179 R CA 0.076 56.189 56.100 0.022 0.000 1.016 179 R CB -0.034 30.189 30.300 -0.128 0.000 0.918 179 R HN 0.180 nan 8.270 nan 0.000 0.473 180 W N 2.582 123.846 121.300 -0.059 0.000 2.237 180 W HA 0.113 4.773 4.660 -0.000 0.000 0.335 180 W C -0.204 176.307 176.519 -0.012 0.000 1.230 180 W CA 0.115 57.436 57.345 -0.040 0.000 1.253 180 W CB 0.586 30.024 29.460 -0.037 0.000 1.129 180 W HN 0.122 nan 8.180 nan 0.000 0.590 181 N N 0.825 118.733 118.700 -1.320 0.000 3.046 181 N HA 0.227 4.967 4.740 -0.000 0.000 0.243 181 N C -1.520 172.843 175.510 -1.912 0.000 1.452 181 N CA -0.853 51.452 53.050 -1.243 0.000 0.882 181 N CB 1.166 39.356 38.487 -0.495 0.000 1.425 181 N HN 0.304 nan 8.380 nan 0.000 0.517 182 D N -1.651 118.139 120.400 -1.016 0.000 2.889 182 D HA 0.162 4.802 4.640 -0.000 0.000 0.243 182 D C -0.478 175.660 176.300 -0.271 0.000 1.270 182 D CA -0.134 53.553 54.000 -0.520 0.000 0.838 182 D CB 0.091 40.852 40.800 -0.065 0.000 1.040 182 D HN 0.632 nan 8.370 nan 0.000 0.480 183 E N 0.190 120.203 120.200 -0.312 0.000 3.293 183 E HA 0.164 4.514 4.350 -0.000 0.000 0.174 183 E C -0.589 175.910 176.600 -0.168 0.000 0.958 183 E CA -0.283 56.010 56.400 -0.179 0.000 1.352 183 E CB 0.712 30.328 29.700 -0.140 0.000 1.066 183 E HN 0.321 nan 8.360 nan 0.000 0.448 184 L N 1.590 122.693 121.223 -0.200 0.000 2.276 184 L HA 0.285 4.625 4.340 -0.000 0.000 0.286 184 L C 0.630 177.452 176.870 -0.080 0.000 1.061 184 L CA -0.286 54.465 54.840 -0.148 0.000 0.807 184 L CB 0.879 42.826 42.059 -0.186 0.000 1.177 184 L HN 0.025 nan 8.230 nan 0.000 0.429 185 E N 2.008 122.171 120.200 -0.063 0.000 2.366 185 E HA 0.022 4.372 4.350 -0.000 0.000 0.266 185 E C 0.736 177.316 176.600 -0.032 0.000 1.051 185 E CA -0.420 55.954 56.400 -0.043 0.000 0.884 185 E CB 1.450 31.124 29.700 -0.043 0.000 1.006 185 E HN 0.508 nan 8.360 nan 0.000 0.417 186 L N 4.558 125.767 121.223 -0.022 0.000 1.991 186 L HA -0.291 4.049 4.340 -0.000 0.000 0.221 186 L C 1.979 178.841 176.870 -0.014 0.000 1.079 186 L CA 2.049 56.881 54.840 -0.013 0.000 0.778 186 L CB -0.440 41.609 42.059 -0.017 0.000 0.893 186 L HN 0.602 nan 8.230 nan 0.000 0.437 187 E N -0.117 120.069 120.200 -0.024 0.000 2.136 187 E HA -0.270 4.080 4.350 -0.000 0.000 0.202 187 E C 1.919 178.508 176.600 -0.019 0.000 1.019 187 E CA 1.786 58.169 56.400 -0.028 0.000 0.819 187 E CB -0.582 29.090 29.700 -0.047 0.000 0.739 187 E HN 0.659 nan 8.360 nan 0.000 0.458 188 D N -0.049 120.337 120.400 -0.024 0.000 2.219 188 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 188 D C 1.718 178.047 176.300 0.047 0.000 0.970 188 D CA 1.142 55.142 54.000 -0.001 0.000 0.851 188 D CB -0.137 40.645 40.800 -0.030 0.000 0.943 188 D HN 0.178 nan 8.370 nan 0.000 0.488 189 A N 0.540 123.374 122.820 0.024 0.000 2.067 189 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 189 A C 2.267 179.876 177.584 0.042 0.000 1.156 189 A CA 0.309 52.366 52.037 0.033 0.000 0.683 189 A CB -0.384 18.638 19.000 0.037 0.000 0.808 189 A HN 0.157 nan 8.150 nan 0.000 0.455 190 I N -1.520 119.078 120.570 0.046 0.000 2.286 190 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 190 I C 2.461 178.634 176.117 0.094 0.000 1.104 190 I CA 1.468 62.796 61.300 0.047 0.000 1.397 190 I CB -0.694 37.324 38.000 0.030 0.000 1.072 190 I HN 0.396 nan 8.210 nan 0.000 0.417 191 H N 1.921 120.986 119.070 -0.010 0.000 2.257 191 H HA -0.216 4.340 4.556 -0.000 0.000 0.292 191 H C 2.185 177.512 175.328 -0.001 0.000 1.075 191 H CA 2.324 58.373 56.048 0.002 0.000 1.212 191 H CB -0.478 29.281 29.762 -0.005 0.000 1.354 191 H HN 0.180 nan 8.280 nan 0.000 0.497 192 I N 0.042 120.616 120.570 0.006 0.000 2.113 192 I HA -0.379 3.791 4.170 -0.000 0.000 0.242 192 I C 2.825 178.873 176.117 -0.114 0.000 1.064 192 I CA 1.404 62.623 61.300 -0.135 0.000 1.320 192 I CB -0.796 37.124 38.000 -0.132 0.000 1.028 192 I HN 0.414 nan 8.210 nan 0.000 0.406 193 A N 1.218 124.013 122.820 -0.041 0.000 1.903 193 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 193 A C 2.330 179.930 177.584 0.028 0.000 1.191 193 A CA 1.908 53.936 52.037 -0.015 0.000 0.638 193 A CB -1.070 17.932 19.000 0.004 0.000 0.823 193 A HN 0.440 nan 8.150 nan 0.000 0.451 194 L N -0.820 120.432 121.223 0.048 0.000 2.012 194 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 194 L C 2.663 179.638 176.870 0.174 0.000 1.073 194 L CA 1.250 56.168 54.840 0.131 0.000 0.748 194 L CB -0.670 41.455 42.059 0.111 0.000 0.891 194 L HN 0.405 nan 8.230 nan 0.000 0.431 195 L N -0.712 120.542 121.223 0.051 0.000 1.976 195 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 195 L C 2.684 179.653 176.870 0.165 0.000 1.071 195 L CA 1.856 56.753 54.840 0.095 0.000 0.746 195 L CB -1.197 40.925 42.059 0.105 0.000 0.890 195 L HN 0.284 nan 8.230 nan 0.000 0.432 196 T N 0.376 114.994 114.554 0.107 0.000 2.760 196 T HA -0.235 4.115 4.350 -0.000 0.000 0.269 196 T C 1.823 176.586 174.700 0.104 0.000 1.047 196 T CA 1.422 63.601 62.100 0.132 0.000 1.139 196 T CB -0.299 68.555 68.868 -0.025 0.000 0.855 196 T HN 0.072 nan 8.240 nan 0.000 0.471 197 L N 0.810 122.104 121.223 0.119 0.000 2.109 197 L HA 0.147 4.487 4.340 -0.000 0.000 0.207 197 L C 2.414 179.308 176.870 0.040 0.000 1.086 197 L CA 1.602 56.538 54.840 0.161 0.000 0.760 197 L CB -0.504 41.732 42.059 0.295 0.000 0.910 197 L HN 0.087 nan 8.230 nan 0.000 0.437 198 K N -0.441 119.870 120.400 -0.148 0.000 2.044 198 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 198 K C 1.732 178.097 176.600 -0.392 0.000 1.049 198 K CA 1.680 57.538 56.287 -0.714 0.000 0.927 198 K CB -0.010 32.157 32.500 -0.556 0.000 0.713 198 K HN 0.308 nan 8.250 nan 0.000 0.443 199 E N 0.648 120.742 120.200 -0.176 0.000 2.401 199 E HA -0.051 4.299 4.350 -0.000 0.000 0.199 199 E C 0.634 177.174 176.600 -0.099 0.000 1.023 199 E CA 0.434 56.757 56.400 -0.128 0.000 0.859 199 E CB 0.126 29.777 29.700 -0.082 0.000 0.780 199 E HN 0.180 nan 8.360 nan 0.000 0.523 203 E N 2.339 122.529 120.200 -0.016 0.000 2.021 203 E HA 0.209 4.559 4.350 -0.000 0.000 0.189 203 E C 1.483 178.078 176.600 -0.008 0.000 0.980 203 E CA 1.474 57.862 56.400 -0.020 0.000 0.803 203 E CB 0.038 29.733 29.700 -0.009 0.000 0.766 203 E HN 0.855 nan 8.360 nan 0.000 0.449 204 G N 0.203 109.017 108.800 0.022 0.000 3.182 204 G HA2 0.118 4.078 3.960 -0.000 0.000 0.167 204 G HA3 0.118 4.078 3.960 -0.000 0.000 0.167 204 G C -0.160 174.781 174.900 0.068 0.000 1.537 204 G CA -0.536 44.584 45.100 0.033 0.000 1.046 204 G HN -0.066 nan 8.290 nan 0.000 0.580 205 E N -0.309 119.937 120.200 0.077 0.000 2.437 205 E HA 0.136 4.486 4.350 -0.000 0.000 0.263 205 E C -1.518 175.202 176.600 0.199 0.000 1.030 205 E CA 0.322 56.786 56.400 0.105 0.000 0.934 205 E CB 1.252 30.993 29.700 0.068 0.000 0.943 205 E HN 0.171 nan 8.360 nan 0.000 0.444 206 F N 4.571 124.521 119.950 -0.001 0.000 2.716 206 F HA 0.217 4.744 4.527 -0.000 0.000 0.354 206 F C -0.763 175.038 175.800 0.002 0.000 1.168 206 F CA -0.583 57.417 58.000 -0.000 0.000 1.045 206 F CB 0.368 39.367 39.000 -0.001 0.000 1.311 206 F HN 0.434 nan 8.300 nan 0.000 0.477 207 N N 1.485 120.061 118.700 -0.206 0.000 3.243 207 N HA 0.356 5.096 4.740 -0.000 0.000 0.280 207 N C 0.200 175.572 175.510 -0.231 0.000 1.545 207 N CA -0.612 52.309 53.050 -0.214 0.000 0.854 207 N CB 0.491 38.936 38.487 -0.069 0.000 1.612 207 N HN 0.393 nan 8.380 nan 0.000 0.577 208 G N -0.554 108.152 108.800 -0.157 0.000 3.318 208 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.212 208 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.212 208 G C 0.834 175.682 174.900 -0.086 0.000 1.227 208 G CA 0.749 45.776 45.100 -0.123 0.000 1.438 208 G HN 1.204 nan 8.290 nan 0.000 0.525 209 T N -2.416 112.103 114.554 -0.057 0.000 5.777 209 T HA -0.320 4.030 4.350 -0.000 0.000 0.218 209 T C 0.847 175.514 174.700 -0.055 0.000 0.969 209 T CA 1.486 63.564 62.100 -0.036 0.000 1.803 209 T CB -1.048 67.812 68.868 -0.012 0.000 1.750 209 T HN 0.235 nan 8.240 nan 0.000 0.920 210 I N 0.325 120.830 120.570 -0.109 0.000 2.910 210 I HA 0.684 4.854 4.170 -0.000 0.000 0.310 210 I C 0.076 176.150 176.117 -0.072 0.000 1.043 210 I CA -1.308 59.921 61.300 -0.118 0.000 1.053 210 I CB 1.955 39.803 38.000 -0.253 0.000 1.242 210 I HN 0.213 nan 8.210 nan 0.000 0.452 211 E N 2.875 123.046 120.200 -0.049 0.000 2.274 211 E HA 0.579 4.929 4.350 -0.000 0.000 0.269 211 E C -1.914 174.668 176.600 -0.030 0.000 0.891 211 E CA -0.439 55.946 56.400 -0.025 0.000 0.784 211 E CB 2.474 32.181 29.700 0.013 0.000 1.225 211 E HN 0.373 nan 8.360 nan 0.000 0.412 212 L N 2.573 123.768 121.223 -0.047 0.000 2.381 212 L HA 0.888 5.228 4.340 -0.000 0.000 0.268 212 L C -1.108 175.702 176.870 -0.101 0.000 0.997 212 L CA -0.437 54.367 54.840 -0.060 0.000 0.818 212 L CB 2.038 44.059 42.059 -0.063 0.000 1.310 212 L HN 0.648 nan 8.230 nan 0.000 0.416 213 A N 3.861 126.604 122.820 -0.128 0.000 2.515 213 A HA 0.878 5.198 4.320 -0.000 0.000 0.298 213 A C -1.114 176.333 177.584 -0.227 0.000 1.059 213 A CA -0.509 51.366 52.037 -0.269 0.000 0.698 213 A CB 1.467 20.258 19.000 -0.349 0.000 1.289 213 A HN 0.702 nan 8.150 nan 0.000 0.404 214 I N -1.596 118.794 120.570 -0.299 0.000 3.294 214 I HA 0.801 4.971 4.170 -0.000 0.000 0.311 214 I C -1.426 174.600 176.117 -0.152 0.000 1.111 214 I CA -1.260 59.942 61.300 -0.164 0.000 0.976 214 I CB 2.122 40.054 38.000 -0.113 0.000 1.260 214 I HN 0.345 nan 8.210 nan 0.000 0.474 215 I N 2.159 122.704 120.570 -0.041 0.000 2.540 215 I HA 0.411 4.581 4.170 -0.000 0.000 0.280 215 I C 0.177 176.289 176.117 -0.007 0.000 1.083 215 I CA -0.216 61.099 61.300 0.025 0.000 1.080 215 I CB 0.979 39.037 38.000 0.096 0.000 1.205 215 I HN 1.004 nan 8.210 nan 0.000 0.459 216 G N 3.840 112.622 108.800 -0.030 0.000 4.908 216 G HA2 0.200 4.160 3.960 -0.000 0.000 0.267 216 G HA3 0.200 4.160 3.960 -0.000 0.000 0.267 216 G C 0.710 175.557 174.900 -0.087 0.000 0.958 216 G CA -0.282 44.777 45.100 -0.067 0.000 0.743 216 G HN 0.550 nan 8.290 nan 0.000 0.410 217 K N -1.456 118.980 120.400 0.060 0.000 3.510 217 K HA -0.167 4.153 4.320 -0.000 0.000 0.312 217 K C 0.889 177.517 176.600 0.047 0.000 1.271 217 K CA 1.487 57.803 56.287 0.047 0.000 1.002 217 K CB -1.127 31.397 32.500 0.040 0.000 1.262 217 K HN 1.731 nan 8.250 nan 0.000 0.424 218 G N -0.737 108.098 108.800 0.059 0.000 2.335 218 G HA2 0.094 4.054 3.960 -0.000 0.000 0.592 218 G HA3 0.094 4.054 3.960 -0.000 0.000 0.592 218 G C -3.176 171.761 174.900 0.062 0.000 1.442 218 G CA -0.657 44.477 45.100 0.056 0.000 0.976 218 G HN -0.062 nan 8.290 nan 0.000 0.652 219 P HA 0.306 nan 4.420 nan 0.000 0.275 219 P C 0.287 177.633 177.300 0.077 0.000 1.228 219 P CA -0.284 62.853 63.100 0.062 0.000 0.786 219 P CB 1.372 33.107 31.700 0.059 0.000 0.927 220 R N 1.226 121.780 120.500 0.090 0.000 2.280 220 R HA 0.175 4.515 4.340 -0.000 0.000 0.195 220 R C 0.667 177.043 176.300 0.128 0.000 0.935 220 R CA 0.027 56.173 56.100 0.076 0.000 1.033 220 R CB -0.071 30.254 30.300 0.041 0.000 0.964 220 R HN 0.469 nan 8.270 nan 0.000 0.489 221 F N 1.971 121.916 119.950 -0.008 0.000 2.411 221 F HA 0.304 4.831 4.527 -0.000 0.000 0.355 221 F C -0.063 175.736 175.800 -0.001 0.000 1.117 221 F CA -0.751 57.248 58.000 -0.003 0.000 1.139 221 F CB 0.541 39.537 39.000 -0.007 0.000 1.120 221 F HN -0.274 nan 8.300 nan 0.000 0.493 222 R N 6.453 126.805 120.500 -0.248 0.000 2.575 222 R HA 0.326 4.666 4.340 -0.000 0.000 0.293 222 R C -1.478 174.563 176.300 -0.431 0.000 0.983 222 R CA -0.898 55.089 56.100 -0.189 0.000 0.887 222 R CB 1.408 31.660 30.300 -0.080 0.000 1.184 222 R HN 0.712 nan 8.270 nan 0.000 0.445 223 K N 5.265 125.508 120.400 -0.261 0.000 2.172 223 K HA 0.284 4.604 4.320 -0.000 0.000 0.276 223 K C -0.727 175.810 176.600 -0.106 0.000 1.013 223 K CA -0.484 55.679 56.287 -0.207 0.000 0.913 223 K CB 0.812 33.300 32.500 -0.020 0.000 1.055 223 K HN 0.575 nan 8.250 nan 0.000 0.461 224 L N 3.808 124.971 121.223 -0.101 0.000 2.349 224 L HA 0.169 4.509 4.340 -0.000 0.000 0.275 224 L C 0.803 177.648 176.870 -0.042 0.000 1.115 224 L CA -0.547 54.253 54.840 -0.066 0.000 0.820 224 L CB 1.293 43.311 42.059 -0.069 0.000 1.135 224 L HN 0.820 nan 8.230 nan 0.000 0.445 225 T N -1.220 113.316 114.554 -0.030 0.000 2.828 225 T HA 0.030 4.380 4.350 -0.000 0.000 0.290 225 T C 1.218 175.901 174.700 -0.028 0.000 1.019 225 T CA -0.257 61.831 62.100 -0.021 0.000 1.031 225 T CB 1.542 70.403 68.868 -0.013 0.000 1.001 225 T HN 0.628 nan 8.240 nan 0.000 0.531 226 S N 0.354 116.040 115.700 -0.024 0.000 2.369 226 S HA -0.275 4.195 4.470 -0.000 0.000 0.225 226 S C 2.104 176.684 174.600 -0.032 0.000 1.043 226 S CA 2.045 60.226 58.200 -0.031 0.000 1.074 226 S CB -0.770 62.416 63.200 -0.023 0.000 0.962 226 S HN 0.826 nan 8.310 nan 0.000 0.433 227 Q N 1.021 120.808 119.800 -0.022 0.000 2.096 227 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 227 Q C 1.893 177.879 176.000 -0.023 0.000 0.982 227 Q CA 2.106 57.897 55.803 -0.020 0.000 0.850 227 Q CB -0.522 28.208 28.738 -0.013 0.000 0.901 227 Q HN 0.726 nan 8.270 nan 0.000 0.422 228 E N -0.724 119.461 120.200 -0.025 0.000 2.333 228 E HA -0.135 4.215 4.350 -0.000 0.000 0.198 228 E C 1.673 178.254 176.600 -0.033 0.000 1.007 228 E CA 0.816 57.200 56.400 -0.027 0.000 0.845 228 E CB -0.025 29.657 29.700 -0.029 0.000 0.766 228 E HN 0.472 nan 8.360 nan 0.000 0.507 229 I N 0.870 121.415 120.570 -0.042 0.000 2.364 229 I HA -0.184 3.986 4.170 -0.000 0.000 0.241 229 I C 1.923 178.012 176.117 -0.047 0.000 1.082 229 I CA 0.303 61.570 61.300 -0.055 0.000 1.401 229 I CB -0.194 37.755 38.000 -0.085 0.000 1.126 229 I HN 0.023 nan 8.210 nan 0.000 0.429 230 N N 1.290 119.962 118.700 -0.046 0.000 2.060 230 N HA -0.246 4.494 4.740 -0.000 0.000 0.195 230 N C 1.352 176.855 175.510 -0.011 0.000 1.028 230 N CA 1.818 54.850 53.050 -0.031 0.000 0.861 230 N CB -0.700 37.772 38.487 -0.025 0.000 1.029 230 N HN 0.290 nan 8.380 nan 0.000 0.428 231 D N 0.309 120.703 120.400 -0.011 0.000 2.190 231 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 231 D C 1.998 178.299 176.300 0.002 0.000 0.992 231 D CA 0.919 54.916 54.000 -0.005 0.000 0.854 231 D CB -0.045 40.750 40.800 -0.009 0.000 0.936 231 D HN 0.337 nan 8.370 nan 0.000 0.462 232 R N -0.530 119.972 120.500 0.004 0.000 2.112 232 R HA 0.159 4.499 4.340 -0.000 0.000 0.216 232 R C 2.394 178.726 176.300 0.054 0.000 1.080 232 R CA 0.110 56.223 56.100 0.022 0.000 0.996 232 R CB -0.140 30.173 30.300 0.021 0.000 0.902 232 R HN 0.197 nan 8.270 nan 0.000 0.449 233 L N 1.256 122.505 121.223 0.043 0.000 2.081 233 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 233 L C 1.479 178.397 176.870 0.080 0.000 1.080 233 L CA 1.474 56.356 54.840 0.070 0.000 0.754 233 L CB -0.335 41.749 42.059 0.041 0.000 0.893 233 L HN 0.232 nan 8.230 nan 0.000 0.433 234 E N -0.211 120.020 120.200 0.052 0.000 2.520 234 E HA -0.047 4.303 4.350 -0.000 0.000 0.201 234 E C 0.819 177.449 176.600 0.050 0.000 1.122 234 E CA 0.351 56.778 56.400 0.046 0.000 0.896 234 E CB -0.000 29.716 29.700 0.028 0.000 0.891 234 E HN 0.421 nan 8.360 nan 0.000 0.533 235 A N 1.159 124.021 122.820 0.070 0.000 2.855 235 A HA 0.167 4.487 4.320 -0.000 0.000 0.301 235 A C 0.151 177.828 177.584 0.156 0.000 1.076 235 A CA -0.462 51.615 52.037 0.067 0.000 1.004 235 A CB 0.236 19.245 19.000 0.016 0.000 1.152 235 A HN 0.113 nan 8.150 nan 0.000 0.531 236 L N 0.000 121.315 121.223 0.153 0.000 2.949 236 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 236 L CA 0.000 54.945 54.840 0.175 0.000 0.813 236 L CB 0.000 42.122 42.059 0.106 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502