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 1ytf_1_A DATA FIRST_RESID 61 DATA SEQUENCE SGIVPTLQNI VATVTLGCRL DLKTVALHAR NAEYNPKRFA AVIMRIREPK DATA SEQUENCE TTALIFASGK MVVTGAKSED DSKLASRKYA RIIQKIGFAA KFTDFKIQNI DATA SEQUENCE VGSCDVKFPI RLEGLAFSHG TFSSYEPELF PGLIYRMVKP KIVLLIFVSG DATA SEQUENCE KIVLTGAKQR EEIYQAFEAI YPVLSEFRKM 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 61 S HA 0.000 nan 4.470 nan 0.000 0.327 61 S C 0.000 174.546 174.600 -0.090 0.000 1.055 61 S CA 0.000 58.115 58.200 -0.142 0.000 1.107 61 S CB 0.000 62.925 63.200 -0.459 0.000 0.593 62 G N -0.140 108.612 108.800 -0.081 0.000 3.088 62 G HA2 0.367 4.327 3.960 0.000 0.000 0.212 62 G HA3 0.367 4.327 3.960 0.000 0.000 0.212 62 G C 0.035 174.884 174.900 -0.084 0.000 1.173 62 G CA -0.144 44.916 45.100 -0.067 0.000 0.779 62 G HN 0.658 nan 8.290 nan 0.000 0.540 63 I N 1.626 122.142 120.570 -0.090 0.000 2.304 63 I HA 0.245 4.415 4.170 0.000 0.000 0.291 63 I C -0.617 175.405 176.117 -0.159 0.000 1.018 63 I CA -0.541 60.687 61.300 -0.119 0.000 1.260 63 I CB 1.886 39.827 38.000 -0.098 0.000 1.390 63 I HN -0.275 nan 8.210 nan 0.000 0.475 64 V N 8.148 127.929 119.914 -0.221 0.000 2.409 64 V HA 0.347 4.468 4.120 0.000 0.000 0.291 64 V C -2.098 173.841 176.094 -0.258 0.000 1.020 64 V CA -1.792 60.341 62.300 -0.278 0.000 0.848 64 V CB 1.412 33.047 31.823 -0.314 0.000 0.990 64 V HN 0.584 nan 8.190 nan 0.000 0.430 65 P HA 0.169 nan 4.420 nan 0.000 0.267 65 P C -0.146 177.157 177.300 0.003 0.000 1.200 65 P CA 0.170 63.177 63.100 -0.155 0.000 0.772 65 P CB 0.330 31.990 31.700 -0.067 0.000 0.855 66 T N 3.325 117.863 114.554 -0.027 0.000 2.806 66 T HA 0.329 4.680 4.350 0.000 0.000 0.290 66 T C 0.226 174.942 174.700 0.027 0.000 0.966 66 T CA -0.463 61.642 62.100 0.009 0.000 1.060 66 T CB 0.125 68.981 68.868 -0.020 0.000 0.927 66 T HN 0.168 nan 8.240 nan 0.000 0.485 67 L N 3.830 125.080 121.223 0.044 0.000 2.367 67 L HA 0.222 4.562 4.340 0.000 0.000 0.275 67 L C 1.319 178.201 176.870 0.020 0.000 1.129 67 L CA -0.303 54.554 54.840 0.027 0.000 0.839 67 L CB 0.645 42.719 42.059 0.026 0.000 1.133 67 L HN 0.631 nan 8.230 nan 0.000 0.453 68 Q N 1.794 121.603 119.800 0.016 0.000 2.353 68 Q HA 0.198 4.538 4.340 0.000 0.000 0.240 68 Q C -0.229 175.783 176.000 0.020 0.000 0.868 68 Q CA 0.203 56.016 55.803 0.016 0.000 0.944 68 Q CB 0.833 29.579 28.738 0.014 0.000 1.104 68 Q HN 0.694 nan 8.270 nan 0.000 0.531 69 N N -0.169 118.543 118.700 0.020 0.000 2.555 69 N HA 0.394 5.134 4.740 0.000 0.000 0.265 69 N C -1.950 173.573 175.510 0.022 0.000 1.135 69 N CA -0.246 52.818 53.050 0.024 0.000 0.925 69 N CB 1.398 39.897 38.487 0.020 0.000 1.662 69 N HN -0.093 nan 8.380 nan 0.000 0.489 70 I N 1.994 122.584 120.570 0.033 0.000 2.569 70 I HA 0.465 4.635 4.170 0.000 0.000 0.290 70 I C -0.746 175.390 176.117 0.033 0.000 1.088 70 I CA -1.096 60.222 61.300 0.031 0.000 1.047 70 I CB 2.171 40.203 38.000 0.053 0.000 1.237 70 I HN 0.186 nan 8.210 nan 0.000 0.421 71 V N 4.591 124.507 119.914 0.004 0.000 2.513 71 V HA 0.871 4.991 4.120 0.000 0.000 0.299 71 V C 0.074 176.133 176.094 -0.057 0.000 1.035 71 V CA -0.374 61.921 62.300 -0.009 0.000 0.889 71 V CB 1.564 33.376 31.823 -0.018 0.000 0.988 71 V HN 0.869 nan 8.190 nan 0.000 0.440 72 A N 3.024 125.802 122.820 -0.069 0.000 2.527 72 A HA 0.987 5.307 4.320 0.000 0.000 0.293 72 A C -0.277 177.198 177.584 -0.182 0.000 1.117 72 A CA -0.475 51.432 52.037 -0.217 0.000 0.723 72 A CB 2.219 21.036 19.000 -0.305 0.000 1.313 72 A HN 0.904 nan 8.150 nan 0.000 0.411 73 T N -1.478 112.899 114.554 -0.295 0.000 2.893 73 T HA 0.787 5.137 4.350 0.000 0.000 0.291 73 T C -0.708 173.860 174.700 -0.219 0.000 1.028 73 T CA -0.677 61.309 62.100 -0.191 0.000 0.995 73 T CB 1.312 70.078 68.868 -0.171 0.000 1.051 73 T HN 1.251 nan 8.240 nan 0.000 0.470 74 V N 0.790 120.628 119.914 -0.128 0.000 3.012 74 V HA 0.619 4.739 4.120 0.000 0.000 0.307 74 V C -0.389 175.639 176.094 -0.111 0.000 1.166 74 V CA -0.972 61.231 62.300 -0.161 0.000 0.974 74 V CB 2.381 34.111 31.823 -0.156 0.000 1.040 74 V HN 1.107 nan 8.190 nan 0.000 0.428 75 T N 3.683 118.162 114.554 -0.126 0.000 2.770 75 T HA 0.520 4.870 4.350 0.000 0.000 0.283 75 T C 0.912 175.587 174.700 -0.043 0.000 0.988 75 T CA -0.319 61.738 62.100 -0.072 0.000 0.957 75 T CB 1.202 70.029 68.868 -0.068 0.000 0.930 75 T HN 0.522 nan 8.240 nan 0.000 0.443 76 L N 2.143 123.364 121.223 -0.005 0.000 2.418 76 L HA 0.229 4.569 4.340 0.000 0.000 0.218 76 L C 2.171 179.061 176.870 0.034 0.000 1.125 76 L CA 0.412 55.273 54.840 0.034 0.000 0.835 76 L CB -0.345 41.737 42.059 0.040 0.000 0.953 76 L HN 0.995 nan 8.230 nan 0.000 0.454 77 G N 0.095 108.902 108.800 0.012 0.000 2.205 77 G HA2 -0.312 3.648 3.960 0.000 0.000 0.261 77 G HA3 -0.312 3.648 3.960 0.000 0.000 0.261 77 G C 0.299 175.211 174.900 0.021 0.000 0.980 77 G CA 0.198 45.307 45.100 0.015 0.000 0.632 77 G HN 0.497 nan 8.290 nan 0.000 0.533 78 C N -1.349 117.964 119.300 0.023 0.000 3.044 78 C HA 0.927 5.388 4.460 0.000 0.000 0.315 78 C C 0.357 175.348 174.990 0.002 0.000 1.320 78 C CA -1.770 57.267 59.018 0.032 0.000 1.582 78 C CB 1.526 29.312 27.740 0.077 0.000 2.039 78 C HN 0.511 nan 8.230 nan 0.000 0.466 79 R N 0.616 121.122 120.500 0.010 0.000 2.457 79 R HA 0.766 5.106 4.340 0.000 0.000 0.284 79 R C -0.961 175.290 176.300 -0.082 0.000 1.024 79 R CA -0.360 55.724 56.100 -0.028 0.000 1.025 79 R CB 0.936 31.234 30.300 -0.004 0.000 1.063 79 R HN 0.674 nan 8.270 nan 0.000 0.493 80 L N 0.861 121.957 121.223 -0.211 0.000 2.354 80 L HA 0.329 4.670 4.340 0.000 0.000 0.269 80 L C -0.176 176.499 176.870 -0.324 0.000 1.005 80 L CA -0.774 53.758 54.840 -0.514 0.000 0.819 80 L CB 1.975 43.619 42.059 -0.692 0.000 1.311 80 L HN 0.514 nan 8.230 nan 0.000 0.423 81 D N 2.537 122.771 120.400 -0.277 0.000 2.428 81 D HA 0.203 4.844 4.640 0.000 0.000 0.221 81 D C 1.061 177.232 176.300 -0.215 0.000 1.123 81 D CA -0.294 53.658 54.000 -0.081 0.000 0.869 81 D CB 1.230 42.110 40.800 0.134 0.000 1.032 81 D HN 0.505 nan 8.370 nan 0.000 0.506 82 L N 3.529 124.539 121.223 -0.355 0.000 2.043 82 L HA -0.216 4.124 4.340 0.000 0.000 0.212 82 L C 2.586 179.118 176.870 -0.563 0.000 1.075 82 L CA 1.259 55.734 54.840 -0.609 0.000 0.752 82 L CB -0.365 41.092 42.059 -1.003 0.000 0.891 82 L HN 0.403 nan 8.230 nan 0.000 0.432 83 K N -0.280 119.913 120.400 -0.346 0.000 2.097 83 K HA -0.165 4.155 4.320 0.000 0.000 0.206 83 K C 2.003 178.636 176.600 0.055 0.000 1.049 83 K CA 1.839 58.120 56.287 -0.010 0.000 0.933 83 K CB -0.022 32.570 32.500 0.153 0.000 0.717 83 K HN 0.222 nan 8.250 nan 0.000 0.442 84 T N 0.603 115.188 114.554 0.050 0.000 2.746 84 T HA -0.106 4.244 4.350 0.000 0.000 0.267 84 T C 1.853 176.616 174.700 0.105 0.000 1.039 84 T CA 1.425 63.574 62.100 0.082 0.000 1.142 84 T CB -0.141 68.795 68.868 0.114 0.000 0.866 84 T HN 0.007 nan 8.240 nan 0.000 0.444 85 V N 1.899 121.851 119.914 0.064 0.000 2.295 85 V HA -0.180 3.940 4.120 0.000 0.000 0.246 85 V C 2.937 179.082 176.094 0.084 0.000 1.049 85 V CA 1.743 64.077 62.300 0.056 0.000 1.024 85 V CB -1.338 30.412 31.823 -0.123 0.000 0.648 85 V HN 0.528 nan 8.190 nan 0.000 0.447 86 A N -0.082 122.758 122.820 0.034 0.000 1.883 86 A HA -0.162 4.158 4.320 0.000 0.000 0.217 86 A C 2.168 179.835 177.584 0.137 0.000 1.186 86 A CA 1.888 53.976 52.037 0.085 0.000 0.624 86 A CB -0.616 18.456 19.000 0.120 0.000 0.822 86 A HN 0.528 nan 8.150 nan 0.000 0.444 87 L N -1.480 119.860 121.223 0.195 0.000 2.465 87 L HA -0.076 4.264 4.340 0.000 0.000 0.224 87 L C 1.779 178.735 176.870 0.143 0.000 1.145 87 L CA 0.787 55.741 54.840 0.190 0.000 0.834 87 L CB -0.424 41.781 42.059 0.243 0.000 0.944 87 L HN 0.551 nan 8.230 nan 0.000 0.451 88 H N -1.291 117.815 119.070 0.059 0.000 2.986 88 H HA 0.374 4.930 4.556 -0.001 0.000 0.267 88 H C 0.450 175.811 175.328 0.056 0.000 1.072 88 H CA -0.010 56.071 56.048 0.056 0.000 1.202 88 H CB 1.039 30.840 29.762 0.065 0.000 1.535 88 H HN 0.208 nan 8.280 nan 0.000 0.522 89 A N 1.792 124.710 122.820 0.164 0.000 2.304 89 A HA 0.444 4.764 4.320 0.000 0.000 0.323 89 A C 0.215 177.848 177.584 0.082 0.000 1.195 89 A CA -0.597 51.509 52.037 0.116 0.000 0.826 89 A CB 1.087 20.155 19.000 0.113 0.000 1.184 89 A HN 0.202 nan 8.150 nan 0.000 0.496 90 R N 2.031 122.569 120.500 0.064 0.000 2.641 90 R HA 0.145 4.486 4.340 0.000 0.000 0.269 90 R C -0.275 176.059 176.300 0.058 0.000 1.074 90 R CA -0.211 55.917 56.100 0.048 0.000 1.133 90 R CB 0.189 30.508 30.300 0.033 0.000 1.029 90 R HN 0.866 nan 8.270 nan 0.000 0.488 91 N N -0.741 117.989 118.700 0.051 0.000 2.696 91 N HA -0.214 4.526 4.740 0.000 0.000 0.256 91 N C -1.377 174.176 175.510 0.072 0.000 1.031 91 N CA 1.266 54.350 53.050 0.057 0.000 0.730 91 N CB -0.838 37.683 38.487 0.057 0.000 0.894 91 N HN 0.665 nan 8.380 nan 0.000 0.544 92 A N 0.276 123.138 122.820 0.069 0.000 2.435 92 A HA 0.735 5.055 4.320 0.000 0.000 0.304 92 A C -0.409 177.220 177.584 0.076 0.000 1.064 92 A CA -0.689 51.391 52.037 0.072 0.000 0.727 92 A CB 1.888 20.932 19.000 0.073 0.000 1.284 92 A HN 0.205 nan 8.150 nan 0.000 0.415 93 E N 0.121 120.370 120.200 0.082 0.000 2.266 93 E HA 0.490 4.840 4.350 0.000 0.000 0.268 93 E C -2.120 174.585 176.600 0.175 0.000 0.879 93 E CA -0.560 55.901 56.400 0.101 0.000 0.762 93 E CB 2.626 32.370 29.700 0.072 0.000 1.199 93 E HN 0.519 nan 8.360 nan 0.000 0.422 94 Y N 2.593 122.895 120.300 0.004 0.000 2.317 94 Y HA 0.284 4.837 4.550 0.005 0.000 0.329 94 Y C -1.648 174.253 175.900 0.002 0.000 1.101 94 Y CA -1.056 57.040 58.100 -0.008 0.000 1.228 94 Y CB 0.928 39.380 38.460 -0.013 0.000 1.123 94 Y HN 0.599 nan 8.280 nan 0.000 0.457 95 N N 8.192 126.746 118.700 -0.244 0.000 2.746 95 N HA 0.287 5.028 4.740 0.000 0.000 0.250 95 N C -2.167 173.174 175.510 -0.282 0.000 1.146 95 N CA -2.024 50.850 53.050 -0.292 0.000 0.828 95 N CB 1.447 39.877 38.487 -0.096 0.000 1.158 95 N HN 0.277 nan 8.380 nan 0.000 0.519 96 P HA -0.181 nan 4.420 nan 0.000 0.223 96 P C 0.771 178.008 177.300 -0.104 0.000 1.144 96 P CA 1.047 64.000 63.100 -0.246 0.000 0.783 96 P CB 0.313 31.846 31.700 -0.279 0.000 0.771 97 K N -0.296 120.042 120.400 -0.103 0.000 2.418 97 K HA -0.015 4.305 4.320 0.000 0.000 0.195 97 K C 2.246 178.845 176.600 -0.001 0.000 1.035 97 K CA 0.216 56.477 56.287 -0.044 0.000 1.003 97 K CB 0.100 32.570 32.500 -0.050 0.000 0.793 97 K HN -0.063 nan 8.250 nan 0.000 0.494 98 R N -1.275 119.236 120.500 0.019 0.000 2.167 98 R HA 0.145 4.486 4.340 0.000 0.000 0.195 98 R C -0.843 175.582 176.300 0.209 0.000 1.027 98 R CA 0.174 56.321 56.100 0.079 0.000 1.114 98 R CB 0.487 30.822 30.300 0.057 0.000 1.075 98 R HN 0.061 nan 8.270 nan 0.000 0.538 99 F N 0.032 119.975 119.950 -0.011 0.000 2.605 99 F HA 0.477 5.002 4.527 -0.004 0.000 0.320 99 F C -1.319 174.505 175.800 0.040 0.000 1.159 99 F CA -1.399 56.613 58.000 0.020 0.000 0.999 99 F CB 1.905 40.913 39.000 0.013 0.000 1.258 99 F HN 0.066 nan 8.300 nan 0.000 0.464 100 A N 4.746 127.355 122.820 -0.351 0.000 3.048 100 A HA 0.710 5.030 4.320 0.000 0.000 0.264 100 A C -0.103 177.259 177.584 -0.370 0.000 1.796 100 A CA 0.801 52.710 52.037 -0.213 0.000 1.445 100 A CB -1.296 17.632 19.000 -0.119 0.000 1.074 100 A HN 1.436 nan 8.150 nan 0.000 0.621 101 A N 0.056 122.681 122.820 -0.327 0.000 2.601 101 A HA 0.616 4.936 4.320 0.000 0.000 0.291 101 A C -1.144 176.335 177.584 -0.176 0.000 1.075 101 A CA -0.427 51.284 52.037 -0.542 0.000 0.671 101 A CB 0.786 19.137 19.000 -1.081 0.000 1.277 101 A HN 0.625 nan 8.150 nan 0.000 0.417 102 V N 1.689 121.430 119.914 -0.290 0.000 2.370 102 V HA 0.377 4.497 4.120 0.000 0.000 0.279 102 V C -0.327 175.700 176.094 -0.111 0.000 1.029 102 V CA -0.104 62.117 62.300 -0.132 0.000 0.870 102 V CB 1.041 32.739 31.823 -0.209 0.000 0.984 102 V HN 0.594 nan 8.190 nan 0.000 0.451 103 I N 6.285 126.850 120.570 -0.009 0.000 2.315 103 I HA 0.459 4.629 4.170 0.000 0.000 0.291 103 I C -0.024 176.099 176.117 0.010 0.000 1.006 103 I CA 0.185 61.481 61.300 -0.008 0.000 1.265 103 I CB 1.033 39.051 38.000 0.031 0.000 1.387 103 I HN 0.532 nan 8.210 nan 0.000 0.475 104 M N 6.767 126.366 119.600 -0.001 0.000 2.464 104 M HA 0.562 5.042 4.480 0.000 0.000 0.308 104 M C -1.265 175.150 176.300 0.192 0.000 1.127 104 M CA -0.479 54.879 55.300 0.096 0.000 0.913 104 M CB 2.161 34.843 32.600 0.138 0.000 1.689 104 M HN 0.518 nan 8.290 nan 0.000 0.445 105 R N 4.218 124.851 120.500 0.222 0.000 2.750 105 R HA 0.775 5.115 4.340 0.000 0.000 0.281 105 R C -1.187 175.217 176.300 0.173 0.000 0.972 105 R CA -0.807 55.433 56.100 0.233 0.000 0.912 105 R CB 2.370 32.744 30.300 0.124 0.000 1.187 105 R HN 0.794 nan 8.270 nan 0.000 0.464 106 I N -1.908 118.737 120.570 0.125 0.000 2.785 106 I HA 0.482 4.652 4.170 0.000 0.000 0.302 106 I C 0.465 176.585 176.117 0.006 0.000 1.069 106 I CA -1.170 60.119 61.300 -0.018 0.000 1.045 106 I CB 2.657 40.526 38.000 -0.218 0.000 1.236 106 I HN 0.486 nan 8.210 nan 0.000 0.429 107 R N 1.270 121.763 120.500 -0.013 0.000 2.161 107 R HA 0.227 4.568 4.340 0.000 0.000 0.213 107 R C -0.184 176.111 176.300 -0.009 0.000 1.055 107 R CA 0.801 56.900 56.100 -0.002 0.000 0.996 107 R CB 0.153 30.451 30.300 -0.004 0.000 0.901 107 R HN 0.667 nan 8.270 nan 0.000 0.456 108 E N 0.520 120.702 120.200 -0.030 0.000 2.343 108 E HA 0.263 4.613 4.350 0.000 0.000 0.260 108 E C -2.657 173.912 176.600 -0.051 0.000 0.908 108 E CA -2.029 54.354 56.400 -0.029 0.000 0.814 108 E CB 2.456 32.139 29.700 -0.027 0.000 1.302 108 E HN -0.097 nan 8.360 nan 0.000 0.408 109 P HA 0.041 nan 4.420 nan 0.000 0.276 109 P C -0.790 176.524 177.300 0.024 0.000 1.230 109 P CA -0.375 62.727 63.100 0.004 0.000 0.776 109 P CB 0.536 32.251 31.700 0.024 0.000 0.888 110 K N 2.973 123.391 120.400 0.031 0.000 2.250 110 K HA 0.139 4.459 4.320 0.000 0.000 0.277 110 K C -0.172 176.474 176.600 0.077 0.000 1.091 110 K CA 0.462 56.776 56.287 0.045 0.000 1.046 110 K CB -0.694 31.826 32.500 0.033 0.000 0.982 110 K HN 0.586 nan 8.250 nan 0.000 0.429 111 T N -0.455 114.172 114.554 0.121 0.000 2.812 111 T HA 0.440 4.790 4.350 0.000 0.000 0.294 111 T C -0.530 174.298 174.700 0.212 0.000 1.159 111 T CA -0.924 61.278 62.100 0.171 0.000 1.008 111 T CB 1.909 70.924 68.868 0.246 0.000 1.289 111 T HN 0.192 nan 8.240 nan 0.000 0.514 112 T N 0.852 115.496 114.554 0.151 0.000 2.861 112 T HA 0.788 5.138 4.350 0.000 0.000 0.287 112 T C -0.756 173.900 174.700 -0.075 0.000 1.003 112 T CA -0.690 61.458 62.100 0.079 0.000 0.977 112 T CB 1.460 70.351 68.868 0.039 0.000 0.996 112 T HN 1.094 nan 8.240 nan 0.000 0.448 113 A N 2.978 125.642 122.820 -0.261 0.000 2.355 113 A HA 0.819 5.139 4.320 0.000 0.000 0.317 113 A C -0.854 176.580 177.584 -0.249 0.000 1.094 113 A CA -0.746 51.010 52.037 -0.469 0.000 0.764 113 A CB 0.744 18.969 19.000 -1.291 0.000 1.230 113 A HN 0.835 nan 8.150 nan 0.000 0.448 114 L N 3.785 124.918 121.223 -0.151 0.000 2.283 114 L HA 0.434 4.774 4.340 0.000 0.000 0.281 114 L C -0.759 175.960 176.870 -0.252 0.000 1.033 114 L CA -0.049 54.703 54.840 -0.146 0.000 0.848 114 L CB 0.639 42.766 42.059 0.113 0.000 1.226 114 L HN 0.570 nan 8.230 nan 0.000 0.429 115 I N 2.692 123.023 120.570 -0.398 0.000 2.359 115 I HA 0.412 4.583 4.170 0.000 0.000 0.294 115 I C -0.456 175.336 176.117 -0.542 0.000 0.987 115 I CA -0.321 60.800 61.300 -0.298 0.000 1.225 115 I CB 1.291 39.165 38.000 -0.210 0.000 1.366 115 I HN 0.302 nan 8.210 nan 0.000 0.466 116 F N 2.483 122.349 119.950 -0.141 0.000 2.575 116 F HA 0.500 5.030 4.527 0.005 0.000 0.330 116 F C 1.224 176.915 175.800 -0.182 0.000 1.056 116 F CA -0.653 57.250 58.000 -0.161 0.000 0.964 116 F CB 1.462 40.379 39.000 -0.139 0.000 1.258 116 F HN 0.470 nan 8.300 nan 0.000 0.484 117 A N 0.142 122.970 122.820 0.012 0.000 2.019 117 A HA -0.128 4.192 4.320 0.000 0.000 0.219 117 A C 2.012 179.570 177.584 -0.043 0.000 1.164 117 A CA 1.919 53.915 52.037 -0.069 0.000 0.644 117 A CB -1.137 17.832 19.000 -0.051 0.000 0.805 117 A HN 0.718 nan 8.150 nan 0.000 0.449 118 S N -2.183 113.520 115.700 0.004 0.000 2.522 118 S HA 0.342 4.812 4.470 0.000 0.000 0.227 118 S C 1.490 176.076 174.600 -0.024 0.000 0.986 118 S CA 1.098 59.286 58.200 -0.020 0.000 0.929 118 S CB -0.221 62.955 63.200 -0.040 0.000 0.769 118 S HN 1.859 nan 8.310 nan 0.000 0.529 119 G N 0.665 109.455 108.800 -0.016 0.000 2.176 119 G HA2 -0.190 3.770 3.960 0.000 0.000 0.232 119 G HA3 -0.190 3.770 3.960 0.000 0.000 0.232 119 G C -0.045 174.860 174.900 0.009 0.000 0.986 119 G CA -0.124 44.962 45.100 -0.024 0.000 0.643 119 G HN 0.413 nan 8.290 nan 0.000 0.522 120 K N 0.243 120.661 120.400 0.030 0.000 2.270 120 K HA 0.664 4.984 4.320 0.000 0.000 0.276 120 K C 0.243 176.946 176.600 0.171 0.000 1.023 120 K CA -0.142 56.152 56.287 0.012 0.000 0.955 120 K CB 1.411 33.827 32.500 -0.139 0.000 0.975 120 K HN 0.517 nan 8.250 nan 0.000 0.471 121 M N 1.650 121.315 119.600 0.109 0.000 2.433 121 M HA 0.327 4.807 4.480 0.000 0.000 0.290 121 M C -1.723 174.635 176.300 0.097 0.000 1.173 121 M CA -0.809 54.584 55.300 0.155 0.000 0.905 121 M CB 2.018 34.659 32.600 0.068 0.000 1.692 121 M HN 0.194 nan 8.290 nan 0.000 0.462 122 V N 4.210 124.202 119.914 0.129 0.000 2.540 122 V HA 0.674 4.794 4.120 0.000 0.000 0.302 122 V C -0.955 175.145 176.094 0.010 0.000 1.035 122 V CA -0.674 61.670 62.300 0.072 0.000 0.873 122 V CB 1.998 33.903 31.823 0.137 0.000 0.992 122 V HN 0.702 nan 8.190 nan 0.000 0.428 123 V N 4.027 123.952 119.914 0.018 0.000 2.540 123 V HA 0.754 4.875 4.120 0.000 0.000 0.302 123 V C 0.176 176.303 176.094 0.056 0.000 1.035 123 V CA -0.301 62.013 62.300 0.024 0.000 0.873 123 V CB 2.183 34.087 31.823 0.135 0.000 0.992 123 V HN 1.059 nan 8.190 nan 0.000 0.428 124 T N 0.096 114.681 114.554 0.051 0.000 2.888 124 T HA 0.751 5.101 4.350 0.000 0.000 0.288 124 T C 0.863 175.605 174.700 0.069 0.000 1.063 124 T CA 0.074 62.205 62.100 0.052 0.000 1.010 124 T CB 1.791 70.675 68.868 0.027 0.000 1.214 124 T HN 1.790 nan 8.240 nan 0.000 0.533 125 G N 0.035 108.868 108.800 0.054 0.000 2.234 125 G HA2 0.006 3.966 3.960 0.000 0.000 0.260 125 G HA3 0.006 3.966 3.960 0.000 0.000 0.260 125 G C 0.491 175.428 174.900 0.063 0.000 0.987 125 G CA 0.147 45.279 45.100 0.054 0.000 0.625 125 G HN 1.585 nan 8.290 nan 0.000 0.532 126 A N -0.134 122.734 122.820 0.081 0.000 2.425 126 A HA 0.636 4.956 4.320 0.000 0.000 0.242 126 A C 1.081 178.702 177.584 0.062 0.000 1.077 126 A CA 1.088 53.174 52.037 0.082 0.000 0.781 126 A CB 0.282 19.350 19.000 0.114 0.000 1.020 126 A HN 0.395 nan 8.150 nan 0.000 0.494 127 K N 0.155 120.586 120.400 0.053 0.000 2.387 127 K HA 0.180 4.500 4.320 0.000 0.000 0.203 127 K C -0.240 176.385 176.600 0.042 0.000 1.030 127 K CA 0.632 56.944 56.287 0.041 0.000 1.099 127 K CB 0.308 32.827 32.500 0.032 0.000 0.863 127 K HN 0.799 nan 8.250 nan 0.000 0.529 128 S N -1.039 114.693 115.700 0.053 0.000 2.547 128 S HA 0.243 4.714 4.470 0.000 0.000 0.270 128 S C 0.176 174.820 174.600 0.074 0.000 1.150 128 S CA -0.811 57.420 58.200 0.052 0.000 0.850 128 S CB 1.736 64.961 63.200 0.043 0.000 1.118 128 S HN -0.039 nan 8.310 nan 0.000 0.461 129 E N 1.317 121.563 120.200 0.076 0.000 2.085 129 E HA -0.110 4.240 4.350 0.000 0.000 0.194 129 E C 0.985 177.642 176.600 0.094 0.000 0.994 129 E CA 1.933 58.402 56.400 0.115 0.000 0.801 129 E CB -0.181 29.580 29.700 0.102 0.000 0.743 129 E HN 0.673 nan 8.360 nan 0.000 0.453 130 D N 0.652 121.081 120.400 0.048 0.000 2.104 130 D HA -0.149 4.492 4.640 0.000 0.000 0.194 130 D C 1.444 177.747 176.300 0.004 0.000 0.994 130 D CA 1.203 55.208 54.000 0.009 0.000 0.830 130 D CB -0.349 40.453 40.800 0.003 0.000 0.959 130 D HN 0.123 nan 8.370 nan 0.000 0.452 131 D N -0.080 120.339 120.400 0.032 0.000 2.097 131 D HA -0.112 4.529 4.640 0.000 0.000 0.195 131 D C 2.016 178.362 176.300 0.077 0.000 0.989 131 D CA 0.841 54.865 54.000 0.039 0.000 0.827 131 D CB -0.456 40.373 40.800 0.047 0.000 0.966 131 D HN -0.012 nan 8.370 nan 0.000 0.456 132 S N -0.098 115.682 115.700 0.133 0.000 2.359 132 S HA -0.237 4.234 4.470 0.000 0.000 0.223 132 S C 1.826 176.573 174.600 0.245 0.000 1.039 132 S CA 1.783 60.132 58.200 0.249 0.000 1.042 132 S CB -0.117 63.291 63.200 0.345 0.000 0.915 132 S HN 0.166 nan 8.310 nan 0.000 0.439 133 K N 0.224 120.621 120.400 -0.005 0.000 2.057 133 K HA 0.015 4.335 4.320 0.000 0.000 0.206 133 K C 2.299 178.776 176.600 -0.206 0.000 1.050 133 K CA 1.159 57.165 56.287 -0.468 0.000 0.935 133 K CB -0.318 31.762 32.500 -0.700 0.000 0.715 133 K HN 0.399 nan 8.250 nan 0.000 0.439 134 L N 0.505 121.654 121.223 -0.124 0.000 1.989 134 L HA -0.212 4.128 4.340 0.000 0.000 0.211 134 L C 2.491 179.319 176.870 -0.070 0.000 1.071 134 L CA 1.547 56.316 54.840 -0.118 0.000 0.749 134 L CB -0.473 41.539 42.059 -0.079 0.000 0.890 134 L HN 0.328 nan 8.230 nan 0.000 0.431 135 A N -0.990 121.842 122.820 0.019 0.000 1.883 135 A HA -0.230 4.090 4.320 0.000 0.000 0.217 135 A C 2.384 180.087 177.584 0.198 0.000 1.186 135 A CA 2.137 54.206 52.037 0.053 0.000 0.624 135 A CB -0.799 18.308 19.000 0.179 0.000 0.822 135 A HN 0.481 nan 8.150 nan 0.000 0.444 136 S N -0.389 115.519 115.700 0.347 0.000 2.374 136 S HA -0.224 4.247 4.470 0.000 0.000 0.227 136 S C 2.059 176.919 174.600 0.433 0.000 1.037 136 S CA 1.664 60.188 58.200 0.539 0.000 1.024 136 S CB -0.360 63.261 63.200 0.701 0.000 0.861 136 S HN 0.609 nan 8.310 nan 0.000 0.456 137 R N 0.988 121.494 120.500 0.011 0.000 2.075 137 R HA 0.005 4.345 4.340 0.000 0.000 0.232 137 R C 2.436 178.676 176.300 -0.099 0.000 1.126 137 R CA 1.088 56.998 56.100 -0.318 0.000 0.963 137 R CB -0.200 29.751 30.300 -0.582 0.000 0.858 137 R HN 0.359 nan 8.270 nan 0.000 0.435 138 K N -0.188 120.152 120.400 -0.100 0.000 2.032 138 K HA -0.184 4.136 4.320 0.000 0.000 0.209 138 K C 2.025 178.566 176.600 -0.099 0.000 1.048 138 K CA 1.704 57.902 56.287 -0.148 0.000 0.927 138 K CB -0.246 32.098 32.500 -0.260 0.000 0.712 138 K HN 0.167 nan 8.250 nan 0.000 0.441 139 Y N 0.764 121.097 120.300 0.056 0.000 2.165 139 Y HA -0.256 4.293 4.550 -0.001 0.000 0.286 139 Y C 2.481 178.430 175.900 0.081 0.000 1.155 139 Y CA 1.260 59.402 58.100 0.071 0.000 1.164 139 Y CB -0.762 37.753 38.460 0.092 0.000 0.978 139 Y HN 0.118 nan 8.280 nan 0.000 0.513 140 A N 0.560 123.541 122.820 0.269 0.000 1.873 140 A HA -0.277 4.043 4.320 0.000 0.000 0.218 140 A C 2.304 179.969 177.584 0.134 0.000 1.193 140 A CA 2.222 54.391 52.037 0.220 0.000 0.629 140 A CB -0.718 18.454 19.000 0.286 0.000 0.826 140 A HN 0.454 nan 8.150 nan 0.000 0.447 141 R N -0.721 119.821 120.500 0.070 0.000 2.083 141 R HA -0.085 4.255 4.340 0.000 0.000 0.237 141 R C 2.077 178.413 176.300 0.060 0.000 1.137 141 R CA 1.635 57.760 56.100 0.040 0.000 0.951 141 R CB -0.599 29.696 30.300 -0.009 0.000 0.851 141 R HN 0.583 nan 8.270 nan 0.000 0.434 142 I N 0.781 121.389 120.570 0.063 0.000 2.151 142 I HA -0.317 3.853 4.170 0.000 0.000 0.243 142 I C 2.195 178.384 176.117 0.119 0.000 1.080 142 I CA 1.158 62.505 61.300 0.078 0.000 1.339 142 I CB -0.261 37.786 38.000 0.078 0.000 1.039 142 I HN 0.133 nan 8.210 nan 0.000 0.409 143 I N 0.374 121.029 120.570 0.141 0.000 2.179 143 I HA -0.290 3.880 4.170 0.000 0.000 0.242 143 I C 2.577 178.828 176.117 0.222 0.000 1.088 143 I CA 1.699 63.103 61.300 0.174 0.000 1.357 143 I CB -1.425 36.647 38.000 0.119 0.000 1.051 143 I HN 0.387 nan 8.210 nan 0.000 0.409 144 Q N 0.973 120.869 119.800 0.159 0.000 2.077 144 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 144 Q C 2.173 178.225 176.000 0.086 0.000 0.989 144 Q CA 2.273 58.152 55.803 0.128 0.000 0.853 144 Q CB -0.339 28.452 28.738 0.089 0.000 0.907 144 Q HN 0.596 nan 8.270 nan 0.000 0.418 145 K N 0.707 121.150 120.400 0.073 0.000 2.211 145 K HA -0.156 4.164 4.320 0.000 0.000 0.204 145 K C 1.720 178.345 176.600 0.043 0.000 1.047 145 K CA 1.538 57.853 56.287 0.047 0.000 0.935 145 K CB -0.273 32.254 32.500 0.045 0.000 0.728 145 K HN 0.205 nan 8.250 nan 0.000 0.452 146 I N 0.493 121.110 120.570 0.079 0.000 2.756 146 I HA -0.045 4.125 4.170 0.000 0.000 0.262 146 I C 1.397 177.426 176.117 -0.146 0.000 1.225 146 I CA 1.146 62.472 61.300 0.044 0.000 1.472 146 I CB -0.106 38.004 38.000 0.183 0.000 1.094 146 I HN 0.708 nan 8.210 nan 0.000 0.454 147 G N 0.122 108.839 108.800 -0.138 0.000 2.260 147 G HA2 -0.188 3.772 3.960 0.000 0.000 0.179 147 G HA3 -0.188 3.772 3.960 0.000 0.000 0.179 147 G C 0.079 174.772 174.900 -0.346 0.000 1.002 147 G CA -0.735 44.196 45.100 -0.281 0.000 0.677 147 G HN 0.134 nan 8.290 nan 0.000 0.486 148 F N 1.661 121.597 119.950 -0.022 0.000 2.410 148 F HA 0.625 5.152 4.527 0.000 0.000 0.348 148 F C 1.168 176.970 175.800 0.002 0.000 1.106 148 F CA -0.065 57.926 58.000 -0.015 0.000 1.163 148 F CB 1.652 40.642 39.000 -0.017 0.000 1.129 148 F HN 0.174 nan 8.300 nan 0.000 0.516 149 A N 3.377 126.296 122.820 0.166 0.000 3.046 149 A HA 0.535 4.856 4.320 0.000 0.000 0.259 149 A C 0.540 178.193 177.584 0.115 0.000 1.843 149 A CA -0.087 52.013 52.037 0.105 0.000 1.451 149 A CB -1.404 17.637 19.000 0.069 0.000 1.025 149 A HN 0.766 nan 8.150 nan 0.000 0.625 150 A N 1.564 124.465 122.820 0.133 0.000 2.322 150 A HA 0.696 5.016 4.320 0.000 0.000 0.269 150 A C 0.324 177.976 177.584 0.113 0.000 1.094 150 A CA -0.332 51.776 52.037 0.118 0.000 0.807 150 A CB 0.619 19.697 19.000 0.130 0.000 1.047 150 A HN 0.471 nan 8.150 nan 0.000 0.487 151 K N -0.204 120.265 120.400 0.116 0.000 2.444 151 K HA 0.428 4.748 4.320 0.000 0.000 0.252 151 K C -1.784 174.934 176.600 0.196 0.000 0.993 151 K CA -0.414 55.955 56.287 0.136 0.000 0.847 151 K CB 1.692 34.249 32.500 0.095 0.000 1.340 151 K HN 0.564 nan 8.250 nan 0.000 0.446 152 F N 2.245 122.225 119.950 0.050 0.000 2.318 152 F HA 0.211 4.737 4.527 -0.001 0.000 0.356 152 F C -0.250 175.593 175.800 0.070 0.000 1.109 152 F CA -0.291 57.748 58.000 0.065 0.000 1.234 152 F CB 0.247 39.276 39.000 0.048 0.000 1.545 152 F HN 0.379 nan 8.300 nan 0.000 0.534 153 T N -0.080 114.404 114.554 -0.117 0.000 2.885 153 T HA 0.361 4.712 4.350 0.000 0.000 0.285 153 T C -0.410 174.196 174.700 -0.157 0.000 1.019 153 T CA -0.756 61.290 62.100 -0.091 0.000 1.010 153 T CB 1.700 70.555 68.868 -0.022 0.000 1.022 153 T HN 0.335 nan 8.240 nan 0.000 0.466 154 D N 0.017 120.364 120.400 -0.087 0.000 2.723 154 D HA -0.175 4.465 4.640 0.000 0.000 0.236 154 D C -0.467 175.767 176.300 -0.111 0.000 1.138 154 D CA 0.551 54.504 54.000 -0.078 0.000 0.676 154 D CB -1.619 39.132 40.800 -0.082 0.000 1.069 154 D HN 0.669 nan 8.370 nan 0.000 0.430 155 F N 1.388 121.179 119.950 -0.265 0.000 2.578 155 F HA 0.200 4.727 4.527 -0.001 0.000 0.381 155 F C 0.634 176.377 175.800 -0.096 0.000 1.069 155 F CA 0.373 58.225 58.000 -0.247 0.000 1.231 155 F CB 0.486 39.359 39.000 -0.211 0.000 1.086 155 F HN -0.093 nan 8.300 nan 0.000 0.564 156 K N 7.886 127.799 120.400 -0.812 0.000 2.535 156 K HA 0.404 4.724 4.320 0.000 0.000 0.250 156 K C -1.252 174.969 176.600 -0.632 0.000 0.948 156 K CA -0.689 55.255 56.287 -0.571 0.000 0.796 156 K CB 1.211 33.547 32.500 -0.274 0.000 1.216 156 K HN 0.696 nan 8.250 nan 0.000 0.432 157 I N 4.936 125.237 120.570 -0.448 0.000 2.452 157 I HA -0.003 4.167 4.170 0.000 0.000 0.287 157 I C 1.115 177.131 176.117 -0.168 0.000 1.079 157 I CA -0.003 61.139 61.300 -0.263 0.000 1.387 157 I CB 1.331 39.274 38.000 -0.096 0.000 1.404 157 I HN 0.639 nan 8.210 nan 0.000 0.522 158 Q N 3.893 123.608 119.800 -0.142 0.000 2.396 158 Q HA 0.190 4.530 4.340 0.000 0.000 0.220 158 Q C -0.032 175.929 176.000 -0.066 0.000 0.900 158 Q CA 0.432 56.175 55.803 -0.100 0.000 0.925 158 Q CB 0.404 29.082 28.738 -0.100 0.000 1.065 158 Q HN 0.627 nan 8.270 nan 0.000 0.535 159 N N -0.273 118.394 118.700 -0.055 0.000 2.504 159 N HA 0.421 5.162 4.740 0.000 0.000 0.268 159 N C -1.904 173.590 175.510 -0.027 0.000 1.184 159 N CA -0.346 52.682 53.050 -0.036 0.000 0.875 159 N CB 1.589 40.059 38.487 -0.029 0.000 1.630 159 N HN -0.110 nan 8.380 nan 0.000 0.486 160 I N 1.791 122.345 120.570 -0.026 0.000 2.534 160 I HA 0.426 4.596 4.170 0.000 0.000 0.288 160 I C -0.742 175.365 176.117 -0.017 0.000 1.077 160 I CA -1.025 60.261 61.300 -0.023 0.000 1.051 160 I CB 2.117 40.091 38.000 -0.044 0.000 1.234 160 I HN 0.139 nan 8.210 nan 0.000 0.425 161 V N 4.183 124.094 119.914 -0.005 0.000 2.581 161 V HA 0.890 5.010 4.120 0.000 0.000 0.303 161 V C 0.398 176.496 176.094 0.007 0.000 1.041 161 V CA -0.369 61.934 62.300 0.006 0.000 0.907 161 V CB 1.726 33.557 31.823 0.015 0.000 0.994 161 V HN 0.937 nan 8.190 nan 0.000 0.442 162 G N 1.819 110.627 108.800 0.014 0.000 2.694 162 G HA2 0.803 4.763 3.960 0.000 0.000 0.290 162 G HA3 0.803 4.763 3.960 0.000 0.000 0.290 162 G C -0.956 173.951 174.900 0.013 0.000 1.386 162 G CA -0.160 44.949 45.100 0.014 0.000 0.872 162 G HN 1.082 nan 8.290 nan 0.000 0.475 163 S N -2.161 113.531 115.700 -0.012 0.000 2.570 163 S HA 0.798 5.268 4.470 0.000 0.000 0.270 163 S C -0.403 174.136 174.600 -0.102 0.000 1.149 163 S CA -0.248 57.935 58.200 -0.028 0.000 0.837 163 S CB 1.180 64.379 63.200 -0.001 0.000 1.124 163 S HN 2.232 nan 8.310 nan 0.000 0.465 164 C N -0.198 119.018 119.300 -0.140 0.000 3.321 164 C HA 0.898 5.358 4.460 0.000 0.000 0.329 164 C C -1.919 172.976 174.990 -0.158 0.000 1.394 164 C CA -0.635 58.246 59.018 -0.228 0.000 1.291 164 C CB 0.798 28.232 27.740 -0.511 0.000 1.606 164 C HN 0.996 nan 8.230 nan 0.000 0.463 165 D N 0.197 120.501 120.400 -0.159 0.000 2.549 165 D HA 0.481 5.121 4.640 0.000 0.000 0.251 165 D C 0.805 177.036 176.300 -0.114 0.000 1.153 165 D CA -0.311 53.625 54.000 -0.108 0.000 0.861 165 D CB 2.102 42.853 40.800 -0.080 0.000 1.207 165 D HN 0.999 nan 8.370 nan 0.000 0.543 166 V N 1.543 121.371 119.914 -0.143 0.000 2.951 166 V HA 0.168 4.288 4.120 0.000 0.000 0.255 166 V C 0.632 176.598 176.094 -0.213 0.000 1.088 166 V CA 0.453 62.642 62.300 -0.185 0.000 1.109 166 V CB -0.887 30.677 31.823 -0.431 0.000 0.724 166 V HN 0.700 nan 8.190 nan 0.000 0.471 167 K N 0.471 120.761 120.400 -0.183 0.000 3.218 167 K HA -0.136 4.184 4.320 0.000 0.000 0.276 167 K C -0.525 176.136 176.600 0.102 0.000 1.173 167 K CA 1.274 57.543 56.287 -0.031 0.000 0.812 167 K CB -2.146 30.380 32.500 0.043 0.000 1.275 167 K HN 1.006 nan 8.250 nan 0.000 0.504 168 F N -4.296 115.699 119.950 0.075 0.000 2.672 168 F HA 0.652 5.180 4.527 0.001 0.000 0.311 168 F C -3.100 172.736 175.800 0.060 0.000 1.113 168 F CA -3.066 54.971 58.000 0.061 0.000 0.996 168 F CB 0.871 39.907 39.000 0.060 0.000 1.286 168 F HN -0.292 nan 8.300 nan 0.000 0.441 169 P HA 0.399 nan 4.420 nan 0.000 0.270 169 P C -0.718 176.771 177.300 0.316 0.000 1.223 169 P CA 0.103 63.343 63.100 0.233 0.000 0.785 169 P CB 0.749 32.545 31.700 0.161 0.000 0.923 170 I N 1.524 122.211 120.570 0.196 0.000 2.533 170 I HA 0.339 4.509 4.170 0.000 0.000 0.290 170 I C 0.524 176.706 176.117 0.107 0.000 1.056 170 I CA -0.840 60.570 61.300 0.184 0.000 1.057 170 I CB 2.226 40.297 38.000 0.118 0.000 1.240 170 I HN 0.080 nan 8.210 nan 0.000 0.423 171 R N 5.806 126.392 120.500 0.143 0.000 2.893 171 R HA 0.276 4.616 4.340 0.000 0.000 0.243 171 R C 0.967 177.265 176.300 -0.004 0.000 1.481 171 R CA -0.198 55.976 56.100 0.124 0.000 1.250 171 R CB 0.184 30.627 30.300 0.237 0.000 1.213 171 R HN 0.663 nan 8.270 nan 0.000 0.609 172 L N 1.023 122.160 121.223 -0.144 0.000 2.012 172 L HA -0.270 4.070 4.340 0.000 0.000 0.210 172 L C 2.448 179.092 176.870 -0.376 0.000 1.073 172 L CA 1.690 56.264 54.840 -0.444 0.000 0.748 172 L CB -0.395 41.113 42.059 -0.918 0.000 0.891 172 L HN 0.612 nan 8.230 nan 0.000 0.431 173 E N 0.317 120.484 120.200 -0.055 0.000 2.085 173 E HA -0.211 4.139 4.350 0.000 0.000 0.194 173 E C 2.139 178.829 176.600 0.150 0.000 0.994 173 E CA 1.371 57.867 56.400 0.159 0.000 0.801 173 E CB -0.171 29.728 29.700 0.331 0.000 0.743 173 E HN 0.473 nan 8.360 nan 0.000 0.453 174 G N 1.514 110.407 108.800 0.155 0.000 2.421 174 G HA2 -0.278 3.683 3.960 0.000 0.000 0.216 174 G HA3 -0.278 3.683 3.960 0.000 0.000 0.216 174 G C 1.594 176.316 174.900 -0.297 0.000 1.171 174 G CA 0.740 45.968 45.100 0.213 0.000 0.775 174 G HN 0.303 nan 8.290 nan 0.000 0.543 175 L N 0.619 121.359 121.223 -0.805 0.000 2.013 175 L HA -0.131 4.209 4.340 0.000 0.000 0.212 175 L C 3.337 179.972 176.870 -0.392 0.000 1.073 175 L CA 1.606 55.800 54.840 -1.078 0.000 0.753 175 L CB -0.284 41.327 42.059 -0.746 0.000 0.890 175 L HN 0.315 nan 8.230 nan 0.000 0.432 176 A N -0.505 122.152 122.820 -0.271 0.000 1.883 176 A HA -0.256 4.064 4.320 0.000 0.000 0.217 176 A C 1.944 179.441 177.584 -0.145 0.000 1.186 176 A CA 1.872 53.794 52.037 -0.191 0.000 0.624 176 A CB -0.986 17.858 19.000 -0.259 0.000 0.822 176 A HN 0.411 nan 8.150 nan 0.000 0.444 177 F N 1.328 121.297 119.950 0.031 0.000 2.134 177 F HA -0.172 4.356 4.527 0.001 0.000 0.299 177 F C 3.009 178.853 175.800 0.074 0.000 1.097 177 F CA 1.611 59.645 58.000 0.057 0.000 1.264 177 F CB -0.615 38.427 39.000 0.070 0.000 1.001 177 F HN 0.357 nan 8.300 nan 0.000 0.479 178 S N -1.018 114.856 115.700 0.290 0.000 2.368 178 S HA -0.194 4.277 4.470 0.000 0.000 0.224 178 S C 0.928 175.583 174.600 0.091 0.000 1.029 178 S CA 1.359 59.714 58.200 0.258 0.000 0.988 178 S CB -0.811 62.677 63.200 0.479 0.000 0.838 178 S HN 0.461 nan 8.310 nan 0.000 0.462 179 H N 0.973 120.114 119.070 0.118 0.000 2.507 179 H HA 0.539 5.095 4.556 0.001 0.000 0.281 179 H C 1.597 176.952 175.328 0.046 0.000 1.160 179 H CA -0.354 55.807 56.048 0.189 0.000 0.981 179 H CB -0.297 29.719 29.762 0.424 0.000 1.665 179 H HN 0.411 nan 8.280 nan 0.000 0.554 180 G N -0.059 108.768 108.800 0.044 0.000 2.475 180 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 180 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 180 G C 1.560 176.359 174.900 -0.167 0.000 1.125 180 G CA 1.514 46.586 45.100 -0.048 0.000 0.755 180 G HN 0.392 nan 8.290 nan 0.000 0.565 181 T N 0.523 114.875 114.554 -0.336 0.000 2.881 181 T HA -0.048 4.302 4.350 0.000 0.000 0.270 181 T C 1.638 175.909 174.700 -0.715 0.000 1.068 181 T CA 1.133 62.870 62.100 -0.605 0.000 1.131 181 T CB -0.231 68.074 68.868 -0.938 0.000 0.871 181 T HN 0.383 nan 8.240 nan 0.000 0.479 182 F N 0.270 120.100 119.950 -0.200 0.000 2.740 182 F HA 0.394 4.921 4.527 0.000 0.000 0.304 182 F C 1.142 176.686 175.800 -0.427 0.000 1.098 182 F CA -0.621 57.128 58.000 -0.418 0.000 1.258 182 F CB 0.054 38.532 39.000 -0.871 0.000 1.061 182 F HN -0.164 nan 8.300 nan 0.000 0.598 183 S N 0.221 115.867 115.700 -0.089 0.000 2.562 183 S HA 0.480 4.950 4.470 0.000 0.000 0.275 183 S C -0.024 174.559 174.600 -0.028 0.000 1.281 183 S CA -0.468 57.717 58.200 -0.024 0.000 1.045 183 S CB 1.475 64.711 63.200 0.060 0.000 0.962 183 S HN 0.068 nan 8.310 nan 0.000 0.503 184 S N 2.301 118.008 115.700 0.012 0.000 2.707 184 S HA 0.560 5.030 4.470 0.000 0.000 0.303 184 S C -1.941 172.734 174.600 0.125 0.000 1.132 184 S CA -0.500 57.717 58.200 0.029 0.000 1.046 184 S CB 0.498 63.707 63.200 0.015 0.000 1.004 184 S HN 0.631 nan 8.310 nan 0.000 0.483 185 Y N 3.627 123.882 120.300 -0.074 0.000 2.317 185 Y HA 0.460 5.010 4.550 -0.000 0.000 0.325 185 Y C -1.030 174.842 175.900 -0.046 0.000 1.066 185 Y CA -1.019 57.045 58.100 -0.061 0.000 1.203 185 Y CB 1.199 39.593 38.460 -0.110 0.000 1.127 185 Y HN 0.709 nan 8.280 nan 0.000 0.451 186 E N 8.246 128.307 120.200 -0.231 0.000 3.108 186 E HA 0.216 4.566 4.350 0.000 0.000 0.228 186 E C -2.151 174.279 176.600 -0.283 0.000 1.176 186 E CA -1.909 54.323 56.400 -0.281 0.000 0.881 186 E CB 1.131 30.776 29.700 -0.090 0.000 1.354 186 E HN 0.394 nan 8.360 nan 0.000 0.400 187 P HA -0.219 nan 4.420 nan 0.000 0.218 187 P C 0.719 177.947 177.300 -0.120 0.000 1.146 187 P CA 1.238 64.158 63.100 -0.300 0.000 0.820 187 P CB 0.562 32.036 31.700 -0.376 0.000 0.778 188 E N -0.821 119.309 120.200 -0.118 0.000 2.208 188 E HA -0.061 4.290 4.350 0.000 0.000 0.193 188 E C 1.883 178.481 176.600 -0.004 0.000 0.988 188 E CA 0.458 56.828 56.400 -0.050 0.000 0.828 188 E CB -0.890 28.781 29.700 -0.049 0.000 0.763 188 E HN 0.186 nan 8.360 nan 0.000 0.478 189 L N -1.289 119.942 121.223 0.013 0.000 2.145 189 L HA 0.274 4.614 4.340 0.000 0.000 0.201 189 L C -0.226 176.764 176.870 0.199 0.000 1.075 189 L CA 1.107 55.994 54.840 0.078 0.000 0.773 189 L CB 0.337 42.434 42.059 0.064 0.000 0.936 189 L HN 0.046 nan 8.230 nan 0.000 0.451 190 F N 0.050 120.010 119.950 0.017 0.000 2.604 190 F HA 0.436 4.963 4.527 -0.001 0.000 0.316 190 F C -2.132 173.739 175.800 0.118 0.000 1.136 190 F CA -1.995 56.048 58.000 0.073 0.000 0.989 190 F CB 1.258 40.305 39.000 0.079 0.000 1.258 190 F HN -0.183 nan 8.300 nan 0.000 0.451 191 P HA 0.093 nan 4.420 nan 0.000 0.234 191 P C 0.373 177.658 177.300 -0.025 0.000 1.167 191 P CA 0.731 63.723 63.100 -0.180 0.000 0.763 191 P CB 0.270 31.858 31.700 -0.187 0.000 0.835 192 G N 0.084 108.734 108.800 -0.250 0.000 2.441 192 G HA2 0.516 4.476 3.960 0.000 0.000 0.334 192 G HA3 0.516 4.476 3.960 0.000 0.000 0.334 192 G C -1.471 173.441 174.900 0.020 0.000 1.161 192 G CA -0.725 44.206 45.100 -0.280 0.000 0.935 192 G HN 0.190 nan 8.290 nan 0.000 0.488 193 L N 1.060 122.149 121.223 -0.224 0.000 2.276 193 L HA 0.549 4.889 4.340 0.000 0.000 0.286 193 L C -0.428 176.417 176.870 -0.042 0.000 1.061 193 L CA -0.793 53.990 54.840 -0.096 0.000 0.807 193 L CB 0.705 42.586 42.059 -0.297 0.000 1.177 193 L HN 0.350 nan 8.230 nan 0.000 0.429 194 I N 5.954 126.558 120.570 0.056 0.000 2.281 194 I HA 0.109 4.279 4.170 0.000 0.000 0.293 194 I C -0.943 175.217 176.117 0.073 0.000 1.085 194 I CA -0.122 61.207 61.300 0.049 0.000 1.257 194 I CB 0.185 38.205 38.000 0.034 0.000 1.430 194 I HN 0.503 nan 8.210 nan 0.000 0.489 195 Y N 6.840 127.120 120.300 -0.032 0.000 2.385 195 Y HA 0.440 4.990 4.550 -0.000 0.000 0.341 195 Y C 0.092 175.998 175.900 0.011 0.000 0.965 195 Y CA -0.685 57.412 58.100 -0.006 0.000 1.180 195 Y CB 0.584 39.009 38.460 -0.058 0.000 1.139 195 Y HN 0.423 nan 8.280 nan 0.000 0.502 196 R N 6.933 127.332 120.500 -0.169 0.000 2.230 196 R HA 0.286 4.626 4.340 0.000 0.000 0.337 196 R C -0.459 175.767 176.300 -0.123 0.000 1.063 196 R CA -0.430 55.634 56.100 -0.060 0.000 0.935 196 R CB 0.814 31.103 30.300 -0.018 0.000 1.121 196 R HN 0.713 nan 8.270 nan 0.000 0.486 197 M N 3.266 122.860 119.600 -0.010 0.000 2.211 197 M HA 0.065 4.546 4.480 0.000 0.000 0.356 197 M C 0.583 176.853 176.300 -0.050 0.000 1.216 197 M CA -0.078 55.186 55.300 -0.060 0.000 1.134 197 M CB 1.284 33.921 32.600 0.061 0.000 1.564 197 M HN 0.418 nan 8.290 nan 0.000 0.463 198 V N 4.237 124.098 119.914 -0.088 0.000 2.500 198 V HA -0.098 4.022 4.120 0.000 0.000 0.243 198 V C 1.907 178.003 176.094 0.003 0.000 1.039 198 V CA 0.924 63.229 62.300 0.008 0.000 1.053 198 V CB -0.780 31.093 31.823 0.083 0.000 0.695 198 V HN 0.836 nan 8.190 nan 0.000 0.463 199 K N 1.258 121.647 120.400 -0.019 0.000 2.028 199 K HA -0.100 4.220 4.320 0.000 0.000 0.228 199 K C -1.409 175.195 176.600 0.007 0.000 0.974 199 K CA 0.811 57.097 56.287 -0.002 0.000 1.078 199 K CB -2.539 29.956 32.500 -0.009 0.000 0.722 199 K HN 0.338 nan 8.250 nan 0.000 0.503 200 P HA 0.167 nan 4.420 nan 0.000 0.282 200 P C -0.657 176.651 177.300 0.014 0.000 1.262 200 P CA -0.150 62.959 63.100 0.015 0.000 0.773 200 P CB 0.535 32.249 31.700 0.023 0.000 0.879 201 K N 4.851 125.257 120.400 0.011 0.000 2.062 201 K HA 0.090 4.410 4.320 0.000 0.000 0.251 201 K C -0.572 176.037 176.600 0.014 0.000 1.113 201 K CA 0.303 56.597 56.287 0.012 0.000 1.096 201 K CB -0.595 31.910 32.500 0.008 0.000 1.099 201 K HN 0.357 nan 8.250 nan 0.000 0.350 202 I N 3.423 124.007 120.570 0.024 0.000 2.730 202 I HA 0.257 4.427 4.170 0.000 0.000 0.298 202 I C -0.375 175.773 176.117 0.051 0.000 1.089 202 I CA -1.039 60.282 61.300 0.034 0.000 1.041 202 I CB 1.969 39.995 38.000 0.043 0.000 1.235 202 I HN 0.033 nan 8.210 nan 0.000 0.423 203 V N 6.127 126.070 119.914 0.048 0.000 2.398 203 V HA 0.482 4.603 4.120 0.000 0.000 0.286 203 V C -0.227 175.911 176.094 0.073 0.000 1.026 203 V CA -0.560 61.775 62.300 0.058 0.000 0.868 203 V CB 1.827 33.668 31.823 0.029 0.000 0.982 203 V HN 0.397 nan 8.190 nan 0.000 0.443 204 L N 5.730 127.016 121.223 0.105 0.000 2.334 204 L HA 0.596 4.936 4.340 0.000 0.000 0.276 204 L C -0.420 176.478 176.870 0.047 0.000 1.014 204 L CA -0.256 54.635 54.840 0.085 0.000 0.815 204 L CB 1.624 43.731 42.059 0.080 0.000 1.268 204 L HN 0.402 nan 8.230 nan 0.000 0.428 205 L N 4.339 125.572 121.223 0.017 0.000 2.301 205 L HA 0.520 4.861 4.340 0.000 0.000 0.278 205 L C -0.697 175.970 176.870 -0.337 0.000 1.022 205 L CA -0.258 54.510 54.840 -0.121 0.000 0.854 205 L CB 0.914 43.019 42.059 0.076 0.000 1.226 205 L HN 0.502 nan 8.230 nan 0.000 0.429 206 I N 3.071 123.379 120.570 -0.437 0.000 2.331 206 I HA 0.356 4.526 4.170 0.000 0.000 0.292 206 I C -0.510 175.244 176.117 -0.604 0.000 0.998 206 I CA -0.156 60.923 61.300 -0.368 0.000 1.267 206 I CB 0.914 38.778 38.000 -0.228 0.000 1.386 206 I HN 0.292 nan 8.210 nan 0.000 0.476 207 F N 4.281 124.210 119.950 -0.034 0.000 2.522 207 F HA 0.251 4.778 4.527 0.000 0.000 0.324 207 F C 1.113 176.882 175.800 -0.053 0.000 1.077 207 F CA -0.852 57.117 58.000 -0.051 0.000 0.944 207 F CB 1.554 40.530 39.000 -0.041 0.000 1.175 207 F HN 0.288 nan 8.300 nan 0.000 0.468 208 V N -0.545 119.444 119.914 0.126 0.000 2.828 208 V HA -0.199 3.922 4.120 0.000 0.000 0.260 208 V C 1.566 177.716 176.094 0.093 0.000 1.101 208 V CA 2.278 64.627 62.300 0.080 0.000 1.123 208 V CB -1.092 30.777 31.823 0.078 0.000 0.704 208 V HN 0.817 nan 8.190 nan 0.000 0.493 209 S N -0.207 115.553 115.700 0.100 0.000 2.527 209 S HA 0.374 4.844 4.470 0.000 0.000 0.222 209 S C 1.785 176.401 174.600 0.026 0.000 0.985 209 S CA 0.743 58.978 58.200 0.058 0.000 0.921 209 S CB 0.180 63.395 63.200 0.026 0.000 0.772 209 S HN 1.895 nan 8.310 nan 0.000 0.529 210 G N 0.758 109.571 108.800 0.020 0.000 2.159 210 G HA2 -0.202 3.758 3.960 0.000 0.000 0.227 210 G HA3 -0.202 3.758 3.960 0.000 0.000 0.227 210 G C -0.159 174.711 174.900 -0.049 0.000 0.986 210 G CA -0.180 44.861 45.100 -0.099 0.000 0.651 210 G HN 0.528 nan 8.290 nan 0.000 0.523 211 K N 0.481 120.915 120.400 0.056 0.000 2.143 211 K HA 0.664 4.984 4.320 0.000 0.000 0.272 211 K C 0.125 176.854 176.600 0.215 0.000 1.001 211 K CA -0.580 55.754 56.287 0.079 0.000 0.915 211 K CB 1.211 33.727 32.500 0.027 0.000 1.047 211 K HN 0.157 nan 8.250 nan 0.000 0.458 212 I N 2.249 122.902 120.570 0.137 0.000 2.608 212 I HA 0.364 4.535 4.170 0.000 0.000 0.295 212 I C -0.302 175.903 176.117 0.146 0.000 1.049 212 I CA -1.072 60.321 61.300 0.156 0.000 1.063 212 I CB 1.582 39.648 38.000 0.111 0.000 1.248 212 I HN 0.228 nan 8.210 nan 0.000 0.424 213 V N 6.217 126.243 119.914 0.188 0.000 2.495 213 V HA 0.535 4.655 4.120 0.000 0.000 0.298 213 V C -0.397 175.760 176.094 0.106 0.000 1.031 213 V CA -0.527 61.866 62.300 0.155 0.000 0.871 213 V CB 2.315 34.279 31.823 0.235 0.000 0.988 213 V HN 0.452 nan 8.190 nan 0.000 0.432 214 L N 4.279 125.547 121.223 0.076 0.000 2.381 214 L HA 0.825 5.165 4.340 0.000 0.000 0.274 214 L C -0.096 176.802 176.870 0.046 0.000 0.988 214 L CA 0.124 55.004 54.840 0.068 0.000 0.824 214 L CB 2.133 44.237 42.059 0.075 0.000 1.263 214 L HN 0.713 nan 8.230 nan 0.000 0.410 215 T N 0.678 115.255 114.554 0.039 0.000 2.816 215 T HA 0.659 5.009 4.350 0.000 0.000 0.299 215 T C 0.351 175.058 174.700 0.012 0.000 1.230 215 T CA 0.152 62.264 62.100 0.021 0.000 1.007 215 T CB 1.651 70.532 68.868 0.021 0.000 1.289 215 T HN 0.985 nan 8.240 nan 0.000 0.508 216 G N 0.598 109.398 108.800 -0.001 0.000 2.134 216 G HA2 0.160 4.121 3.960 0.000 0.000 0.209 216 G HA3 0.160 4.121 3.960 0.000 0.000 0.209 216 G C 0.200 175.092 174.900 -0.013 0.000 0.993 216 G CA 0.156 45.252 45.100 -0.007 0.000 0.669 216 G HN 1.188 nan 8.290 nan 0.000 0.519 217 A N -0.288 122.520 122.820 -0.020 0.000 2.316 217 A HA 0.794 5.114 4.320 0.000 0.000 0.284 217 A C 1.224 178.786 177.584 -0.038 0.000 1.115 217 A CA 0.070 52.088 52.037 -0.031 0.000 0.812 217 A CB 0.726 19.698 19.000 -0.046 0.000 1.064 217 A HN 0.068 nan 8.150 nan 0.000 0.489 218 K N -0.131 120.245 120.400 -0.039 0.000 2.284 218 K HA 0.051 4.372 4.320 0.000 0.000 0.198 218 K C 0.434 177.009 176.600 -0.042 0.000 1.048 218 K CA 0.952 57.215 56.287 -0.041 0.000 0.987 218 K CB 0.252 32.731 32.500 -0.035 0.000 0.800 218 K HN 0.915 nan 8.250 nan 0.000 0.486 219 Q N -0.433 119.335 119.800 -0.052 0.000 2.389 219 Q HA 0.301 4.641 4.340 0.000 0.000 0.277 219 Q C 0.475 176.398 176.000 -0.128 0.000 1.082 219 Q CA -0.689 55.075 55.803 -0.066 0.000 0.810 219 Q CB 1.674 30.387 28.738 -0.043 0.000 1.374 219 Q HN -0.049 nan 8.270 nan 0.000 0.422 220 R N 0.958 121.342 120.500 -0.192 0.000 2.117 220 R HA -0.207 4.133 4.340 0.000 0.000 0.243 220 R C 0.568 176.499 176.300 -0.614 0.000 1.143 220 R CA 2.137 57.987 56.100 -0.417 0.000 0.968 220 R CB -0.253 29.762 30.300 -0.475 0.000 0.863 220 R HN 0.654 nan 8.270 nan 0.000 0.444 221 E N 1.044 121.046 120.200 -0.329 0.000 2.267 221 E HA -0.164 4.186 4.350 0.000 0.000 0.197 221 E C 1.674 178.247 176.600 -0.046 0.000 0.998 221 E CA 1.651 57.975 56.400 -0.127 0.000 0.830 221 E CB -0.022 29.687 29.700 0.015 0.000 0.751 221 E HN 0.608 nan 8.360 nan 0.000 0.491 222 E N 0.006 120.158 120.200 -0.080 0.000 2.072 222 E HA -0.134 4.216 4.350 0.000 0.000 0.191 222 E C 1.861 178.462 176.600 0.002 0.000 0.985 222 E CA 0.662 57.049 56.400 -0.021 0.000 0.801 222 E CB -0.015 29.668 29.700 -0.029 0.000 0.750 222 E HN 0.214 nan 8.360 nan 0.000 0.452 223 I N 0.689 121.221 120.570 -0.063 0.000 2.179 223 I HA -0.260 3.910 4.170 0.000 0.000 0.242 223 I C 2.261 178.485 176.117 0.178 0.000 1.088 223 I CA 1.490 62.795 61.300 0.008 0.000 1.357 223 I CB -1.148 36.803 38.000 -0.081 0.000 1.051 223 I HN 0.134 nan 8.210 nan 0.000 0.409 224 Y N 1.703 122.041 120.300 0.064 0.000 2.070 224 Y HA -0.231 4.319 4.550 0.000 0.000 0.280 224 Y C 2.854 178.821 175.900 0.112 0.000 1.148 224 Y CA 1.006 59.159 58.100 0.088 0.000 1.125 224 Y CB -1.359 37.134 38.460 0.055 0.000 0.975 224 Y HN 0.333 nan 8.280 nan 0.000 0.492 225 Q N -0.578 119.369 119.800 0.244 0.000 2.124 225 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 225 Q C 2.521 178.588 176.000 0.111 0.000 0.977 225 Q CA 1.379 57.268 55.803 0.143 0.000 0.850 225 Q CB -0.448 28.347 28.738 0.095 0.000 0.901 225 Q HN 0.486 nan 8.270 nan 0.000 0.429 226 A N 0.649 123.542 122.820 0.120 0.000 1.933 226 A HA -0.189 4.132 4.320 0.000 0.000 0.218 226 A C 1.824 179.477 177.584 0.114 0.000 1.175 226 A CA 1.138 53.231 52.037 0.094 0.000 0.628 226 A CB -0.646 18.410 19.000 0.093 0.000 0.814 226 A HN 0.417 nan 8.150 nan 0.000 0.444 227 F N 0.790 120.767 119.950 0.046 0.000 2.206 227 F HA -0.040 4.487 4.527 0.001 0.000 0.298 227 F C 2.123 177.953 175.800 0.050 0.000 1.090 227 F CA 1.658 59.680 58.000 0.037 0.000 1.323 227 F CB -0.065 38.958 39.000 0.038 0.000 1.028 227 F HN 0.189 nan 8.300 nan 0.000 0.492 228 E N 0.659 120.816 120.200 -0.072 0.000 2.110 228 E HA -0.169 4.181 4.350 0.000 0.000 0.193 228 E C 2.396 178.921 176.600 -0.125 0.000 0.988 228 E CA 1.128 57.445 56.400 -0.139 0.000 0.804 228 E CB -0.804 28.895 29.700 -0.002 0.000 0.745 228 E HN 0.490 nan 8.360 nan 0.000 0.458 229 A N 0.909 123.680 122.820 -0.083 0.000 1.898 229 A HA -0.122 4.198 4.320 0.000 0.000 0.216 229 A C 2.222 179.724 177.584 -0.137 0.000 1.181 229 A CA 1.018 53.009 52.037 -0.076 0.000 0.620 229 A CB -0.400 18.573 19.000 -0.045 0.000 0.819 229 A HN 0.204 nan 8.150 nan 0.000 0.442 230 I N -1.952 118.497 120.570 -0.201 0.000 2.617 230 I HA -0.092 4.079 4.170 0.000 0.000 0.256 230 I C 2.062 178.030 176.117 -0.247 0.000 1.167 230 I CA 0.697 61.835 61.300 -0.269 0.000 1.469 230 I CB -0.447 37.390 38.000 -0.272 0.000 1.098 230 I HN 0.470 nan 8.210 nan 0.000 0.436 231 Y N 2.548 122.544 120.300 -0.506 0.000 2.102 231 Y HA -0.230 4.320 4.550 0.000 0.000 0.280 231 Y C -0.670 175.133 175.900 -0.162 0.000 1.178 231 Y CA 2.092 59.927 58.100 -0.442 0.000 1.146 231 Y CB -2.053 36.026 38.460 -0.634 0.000 0.968 231 Y HN 0.208 nan 8.280 nan 0.000 0.504 232 P HA -0.190 nan 4.420 nan 0.000 0.215 232 P C 1.967 179.155 177.300 -0.187 0.000 1.153 232 P CA 2.235 65.180 63.100 -0.258 0.000 0.853 232 P CB -0.080 31.554 31.700 -0.110 0.000 0.788 233 V N -0.718 119.122 119.914 -0.125 0.000 2.490 233 V HA -0.216 3.904 4.120 0.000 0.000 0.250 233 V C 2.380 178.498 176.094 0.040 0.000 1.061 233 V CA 1.538 63.819 62.300 -0.032 0.000 1.064 233 V CB -1.232 30.480 31.823 -0.184 0.000 0.670 233 V HN 0.093 nan 8.190 nan 0.000 0.461 234 L N -0.338 120.862 121.223 -0.038 0.000 2.056 234 L HA -0.126 4.214 4.340 0.000 0.000 0.207 234 L C 2.643 179.631 176.870 0.197 0.000 1.078 234 L CA 1.610 56.528 54.840 0.130 0.000 0.749 234 L CB -0.685 41.464 42.059 0.151 0.000 0.901 234 L HN 0.285 nan 8.230 nan 0.000 0.433 235 S N -0.487 115.166 115.700 -0.078 0.000 2.382 235 S HA -0.236 4.234 4.470 0.000 0.000 0.228 235 S C 1.871 176.324 174.600 -0.245 0.000 1.027 235 S CA 1.334 59.363 58.200 -0.286 0.000 0.991 235 S CB -0.211 62.749 63.200 -0.400 0.000 0.823 235 S HN 0.414 nan 8.310 nan 0.000 0.469 236 E N -0.236 119.859 120.200 -0.175 0.000 2.209 236 E HA -0.116 4.234 4.350 0.000 0.000 0.196 236 E C 0.076 176.380 176.600 -0.493 0.000 0.993 236 E CA 0.882 57.115 56.400 -0.279 0.000 0.819 236 E CB 0.027 29.618 29.700 -0.181 0.000 0.745 236 E HN 0.537 nan 8.360 nan 0.000 0.477 237 F N 0.090 120.007 119.950 -0.056 0.000 2.805 237 F HA 0.275 4.803 4.527 0.001 0.000 0.317 237 F C 0.359 176.158 175.800 -0.001 0.000 1.146 237 F CA -0.633 57.356 58.000 -0.018 0.000 1.265 237 F CB 0.540 39.537 39.000 -0.005 0.000 0.992 237 F HN -0.219 nan 8.300 nan 0.000 0.511 238 R N 2.400 122.899 120.500 -0.002 0.000 2.484 238 R HA 0.076 4.416 4.340 0.000 0.000 0.293 238 R C 0.042 176.335 176.300 -0.012 0.000 1.023 238 R CA 0.013 56.066 56.100 -0.077 0.000 1.037 238 R CB 0.432 30.395 30.300 -0.562 0.000 0.951 238 R HN 0.100 nan 8.270 nan 0.000 0.418 239 K N 6.367 126.817 120.400 0.082 0.000 2.299 239 K HA 0.247 4.567 4.320 0.000 0.000 0.268 239 K C -0.925 175.707 176.600 0.052 0.000 1.075 239 K CA -0.216 56.112 56.287 0.069 0.000 0.936 239 K CB 0.570 33.131 32.500 0.101 0.000 1.228 239 K HN 0.585 nan 8.250 nan 0.000 0.454 240 M N 0.000 119.607 119.600 0.012 0.000 2.572 240 M HA 0.000 4.480 4.480 0.000 0.000 0.227 240 M CA 0.000 55.306 55.300 0.011 0.000 0.988 240 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 240 M HN 0.000 nan 8.290 nan 0.000 0.411