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 3kmd_1_D DATA FIRST_RESID 92 DATA SEQUENCE PLSSSVPSQK TYQGSYGFRL GFLHSGTAKS VTCTYSPALN KMFCQLAKTC DATA SEQUENCE PVQLWVDSTP PPGTRVRAMA IYKQSQHMTE VVRRCPHHER CSDSDGLAPP DATA SEQUENCE QHLIRVEGNL RVEYLDDRNT FRHSVVVPYE PPEVGSDCTT IHYNYMCNSS DATA SEQUENCE CMGGMNRRPI LTIITLEDSS GNLLGRNSFE VRVCACPGRD RRTEEENLRK 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 92 P HA 0.000 nan 4.420 nan 0.000 0.216 92 P C 0.000 177.343 177.300 0.072 0.000 1.155 92 P CA 0.000 63.110 63.100 0.017 0.000 0.800 92 P CB 0.000 31.674 31.700 -0.044 0.000 0.726 93 L N -0.067 121.222 121.223 0.110 0.000 2.334 93 L HA 0.735 5.072 4.340 -0.006 0.000 0.272 93 L C 0.424 177.432 176.870 0.230 0.000 1.020 93 L CA -0.737 54.186 54.840 0.138 0.000 0.812 93 L CB 1.683 43.803 42.059 0.101 0.000 1.264 93 L HN 0.415 nan 8.230 nan 0.000 0.439 94 S N -0.222 115.567 115.700 0.148 0.000 2.616 94 S HA 0.229 4.695 4.470 -0.006 0.000 0.277 94 S C 0.953 175.550 174.600 -0.005 0.000 1.234 94 S CA -0.611 57.631 58.200 0.071 0.000 1.028 94 S CB 1.481 64.687 63.200 0.010 0.000 0.988 94 S HN 0.630 nan 8.310 nan 0.000 0.522 95 S N 2.073 117.702 115.700 -0.118 0.000 2.481 95 S HA 0.081 4.547 4.470 -0.006 0.000 0.231 95 S C 0.713 175.272 174.600 -0.067 0.000 0.996 95 S CA 0.426 58.572 58.200 -0.090 0.000 0.942 95 S CB -0.289 62.820 63.200 -0.152 0.000 0.768 95 S HN 0.858 nan 8.310 nan 0.000 0.520 96 S N -0.207 115.449 115.700 -0.074 0.000 2.697 96 S HA 0.757 5.224 4.470 -0.006 0.000 0.289 96 S C -1.061 173.520 174.600 -0.031 0.000 1.149 96 S CA -0.878 57.292 58.200 -0.051 0.000 0.850 96 S CB 1.754 64.915 63.200 -0.065 0.000 1.151 96 S HN -0.066 nan 8.310 nan 0.000 0.491 97 V N 2.091 121.991 119.914 -0.023 0.000 2.531 97 V HA 0.519 4.636 4.120 -0.006 0.000 0.301 97 V C -2.531 173.553 176.094 -0.017 0.000 1.034 97 V CA -1.577 60.715 62.300 -0.012 0.000 0.865 97 V CB 1.184 33.007 31.823 -0.000 0.000 0.995 97 V HN 0.885 nan 8.190 nan 0.000 0.424 98 P HA 0.165 nan 4.420 nan 0.000 0.268 98 P C -0.001 177.294 177.300 -0.008 0.000 1.204 98 P CA 0.173 63.264 63.100 -0.015 0.000 0.768 98 P CB 0.552 32.242 31.700 -0.017 0.000 0.842 99 S N 1.587 117.283 115.700 -0.007 0.000 2.563 99 S HA -0.016 4.450 4.470 -0.006 0.000 0.284 99 S C 0.905 175.513 174.600 0.013 0.000 1.331 99 S CA 0.007 58.207 58.200 -0.000 0.000 1.047 99 S CB 0.162 63.357 63.200 -0.008 0.000 0.859 99 S HN 0.612 nan 8.310 nan 0.000 0.514 100 Q N 2.263 122.074 119.800 0.019 0.000 2.189 100 Q HA 0.323 4.660 4.340 -0.006 0.000 0.223 100 Q C -0.122 175.909 176.000 0.053 0.000 0.828 100 Q CA -0.450 55.372 55.803 0.030 0.000 0.967 100 Q CB -0.034 28.713 28.738 0.017 0.000 1.139 100 Q HN 0.546 nan 8.270 nan 0.000 0.497 101 K N 2.578 123.008 120.400 0.050 0.000 2.466 101 K HA 0.050 4.367 4.320 -0.006 0.000 0.278 101 K C -0.578 176.093 176.600 0.119 0.000 1.048 101 K CA 0.366 56.693 56.287 0.068 0.000 1.088 101 K CB 0.523 33.049 32.500 0.044 0.000 0.884 101 K HN 0.116 nan 8.250 nan 0.000 0.478 102 T N 3.855 118.482 114.554 0.122 0.000 2.908 102 T HA -0.048 4.298 4.350 -0.006 0.000 0.301 102 T C -0.612 174.227 174.700 0.231 0.000 1.019 102 T CA 0.476 62.668 62.100 0.153 0.000 1.152 102 T CB -0.032 68.900 68.868 0.107 0.000 0.966 102 T HN 0.476 nan 8.240 nan 0.000 0.540 103 Y N 2.487 122.845 120.300 0.096 0.000 2.359 103 Y HA 0.219 4.765 4.550 -0.006 0.000 0.336 103 Y C 1.024 177.012 175.900 0.145 0.000 1.098 103 Y CA -0.695 57.463 58.100 0.097 0.000 1.272 103 Y CB 0.791 39.304 38.460 0.088 0.000 1.112 103 Y HN 0.645 nan 8.280 nan 0.000 0.481 104 Q N 4.083 123.786 119.800 -0.162 0.000 2.230 104 Q HA 0.148 4.484 4.340 -0.006 0.000 0.202 104 Q C 1.325 177.117 176.000 -0.346 0.000 0.963 104 Q CA 0.897 56.617 55.803 -0.140 0.000 0.866 104 Q CB 0.149 28.845 28.738 -0.069 0.000 0.931 104 Q HN 0.992 nan 8.270 nan 0.000 0.452 105 G N 0.635 108.905 108.800 -0.884 0.000 2.692 105 G HA2 -0.339 3.617 3.960 -0.006 0.000 0.248 105 G HA3 -0.339 3.617 3.960 -0.006 0.000 0.248 105 G C 0.534 175.218 174.900 -0.361 0.000 1.340 105 G CA 0.002 44.566 45.100 -0.893 0.000 0.896 105 G HN 0.265 nan 8.290 nan 0.000 0.570 106 S N -0.836 114.660 115.700 -0.340 0.000 2.399 106 S HA -0.068 4.399 4.470 -0.006 0.000 0.231 106 S C 1.699 176.004 174.600 -0.492 0.000 1.022 106 S CA 2.340 60.272 58.200 -0.447 0.000 0.983 106 S CB -0.229 62.571 63.200 -0.666 0.000 0.803 106 S HN 0.511 nan 8.310 nan 0.000 0.480 107 Y N 0.865 121.120 120.300 -0.076 0.000 2.461 107 Y HA 0.367 4.914 4.550 -0.005 0.000 0.277 107 Y C 1.590 177.492 175.900 0.003 0.000 1.182 107 Y CA -0.416 57.657 58.100 -0.046 0.000 1.276 107 Y CB -0.470 37.936 38.460 -0.090 0.000 1.087 107 Y HN 0.251 nan 8.280 nan 0.000 0.519 108 G N 1.199 110.041 108.800 0.070 0.000 2.333 108 G HA2 -0.347 3.609 3.960 -0.006 0.000 0.296 108 G HA3 -0.347 3.609 3.960 -0.006 0.000 0.296 108 G C -0.231 174.762 174.900 0.155 0.000 1.059 108 G CA -0.183 44.959 45.100 0.071 0.000 1.050 108 G HN 0.319 nan 8.290 nan 0.000 0.508 109 F N 1.298 121.246 119.950 -0.003 0.000 2.472 109 F HA 0.701 5.224 4.527 -0.006 0.000 0.364 109 F C 0.692 176.518 175.800 0.042 0.000 1.090 109 F CA -0.864 57.151 58.000 0.025 0.000 1.188 109 F CB 0.512 39.509 39.000 -0.006 0.000 1.105 109 F HN 0.309 nan 8.300 nan 0.000 0.536 110 R N 5.147 125.420 120.500 -0.378 0.000 2.837 110 R HA 0.640 4.976 4.340 -0.006 0.000 0.271 110 R C -1.304 174.722 176.300 -0.457 0.000 0.993 110 R CA -1.020 54.834 56.100 -0.409 0.000 0.931 110 R CB 2.002 32.193 30.300 -0.183 0.000 1.206 110 R HN 0.630 nan 8.270 nan 0.000 0.474 111 L N 0.396 121.393 121.223 -0.377 0.000 2.344 111 L HA 0.743 5.079 4.340 -0.006 0.000 0.272 111 L C 0.519 177.166 176.870 -0.371 0.000 1.035 111 L CA -0.705 53.926 54.840 -0.349 0.000 0.807 111 L CB 1.795 43.639 42.059 -0.358 0.000 1.237 111 L HN 0.750 nan 8.230 nan 0.000 0.442 112 G N 0.705 109.228 108.800 -0.462 0.000 2.574 112 G HA2 0.769 4.725 3.960 -0.006 0.000 0.299 112 G HA3 0.769 4.725 3.960 -0.006 0.000 0.299 112 G C -1.643 172.751 174.900 -0.844 0.000 1.298 112 G CA -0.350 44.490 45.100 -0.432 0.000 0.952 112 G HN 0.313 nan 8.290 nan 0.000 0.477 113 F N -0.634 119.134 119.950 -0.303 0.000 2.599 113 F HA 0.517 5.040 4.527 -0.006 0.000 0.311 113 F C 0.414 176.078 175.800 -0.227 0.000 1.076 113 F CA -1.022 56.772 58.000 -0.342 0.000 0.937 113 F CB 1.818 40.386 39.000 -0.720 0.000 1.282 113 F HN 0.196 nan 8.300 nan 0.000 0.460 114 L N 1.235 122.465 121.223 0.013 0.000 2.476 114 L HA 0.146 4.482 4.340 -0.006 0.000 0.264 114 L C 0.512 177.370 176.870 -0.020 0.000 1.224 114 L CA -0.126 54.657 54.840 -0.095 0.000 0.821 114 L CB 0.275 42.334 42.059 -0.000 0.000 1.101 114 L HN 0.752 nan 8.230 nan 0.000 0.488 115 H N -1.261 117.882 119.070 0.121 0.000 2.538 115 H HA 0.105 4.658 4.556 -0.006 0.000 0.286 115 H C 0.402 175.785 175.328 0.090 0.000 1.035 115 H CA -0.566 55.547 56.048 0.109 0.000 1.169 115 H CB 0.108 29.918 29.762 0.080 0.000 1.417 115 H HN 0.529 nan 8.280 nan 0.000 0.567 116 S N 1.139 116.945 115.700 0.176 0.000 2.599 116 S HA -0.012 4.455 4.470 -0.006 0.000 0.303 116 S C 1.341 176.003 174.600 0.104 0.000 1.267 116 S CA 0.168 58.445 58.200 0.127 0.000 1.055 116 S CB 0.752 64.021 63.200 0.116 0.000 0.790 116 S HN 0.609 nan 8.310 nan 0.000 0.500 117 G N 1.313 110.154 108.800 0.070 0.000 2.485 117 G HA2 0.408 4.364 3.960 -0.006 0.000 0.260 117 G HA3 0.408 4.364 3.960 -0.006 0.000 0.260 117 G C 0.509 175.413 174.900 0.008 0.000 1.459 117 G CA 0.029 45.150 45.100 0.035 0.000 1.060 117 G HN 0.810 nan 8.290 nan 0.000 0.546 118 T N -2.841 111.701 114.554 -0.020 0.000 3.355 118 T HA 0.624 4.970 4.350 -0.006 0.000 0.276 118 T C 0.558 175.235 174.700 -0.038 0.000 1.003 118 T CA 0.328 62.397 62.100 -0.053 0.000 0.943 118 T CB 0.132 68.942 68.868 -0.097 0.000 1.158 118 T HN 0.857 nan 8.240 nan 0.000 0.513 119 A N 1.766 124.578 122.820 -0.013 0.000 2.531 119 A HA 0.337 4.653 4.320 -0.006 0.000 0.236 119 A C 1.773 179.351 177.584 -0.010 0.000 1.062 119 A CA 0.121 52.155 52.037 -0.007 0.000 0.760 119 A CB 0.221 19.226 19.000 0.008 0.000 0.995 119 A HN 0.628 nan 8.150 nan 0.000 0.501 120 K N 1.365 121.759 120.400 -0.010 0.000 2.071 120 K HA -0.201 4.115 4.320 -0.006 0.000 0.217 120 K C 1.016 177.617 176.600 0.003 0.000 1.054 120 K CA 2.732 59.013 56.287 -0.009 0.000 0.937 120 K CB -0.188 32.310 32.500 -0.003 0.000 0.719 120 K HN 0.553 nan 8.250 nan 0.000 0.454 121 S N -0.038 115.671 115.700 0.015 0.000 2.651 121 S HA 0.180 4.647 4.470 -0.006 0.000 0.246 121 S C -0.658 173.965 174.600 0.039 0.000 1.039 121 S CA -0.386 57.832 58.200 0.030 0.000 1.013 121 S CB 0.779 63.998 63.200 0.031 0.000 0.861 121 S HN 0.244 nan 8.310 nan 0.000 0.485 122 V N 3.829 123.765 119.914 0.036 0.000 2.720 122 V HA -0.040 4.077 4.120 -0.006 0.000 0.307 122 V C 1.758 177.894 176.094 0.070 0.000 1.071 122 V CA 1.426 63.756 62.300 0.050 0.000 1.199 122 V CB 0.813 32.664 31.823 0.047 0.000 0.900 122 V HN 0.739 nan 8.190 nan 0.000 0.494 123 T N 2.855 117.456 114.554 0.079 0.000 2.821 123 T HA -0.071 4.275 4.350 -0.006 0.000 0.267 123 T C 0.691 175.464 174.700 0.121 0.000 1.046 123 T CA 0.994 63.151 62.100 0.094 0.000 1.139 123 T CB -0.244 68.679 68.868 0.092 0.000 0.871 123 T HN 0.893 nan 8.240 nan 0.000 0.454 124 C N 1.172 120.550 119.300 0.129 0.000 2.832 124 C HA 0.692 5.149 4.460 -0.006 0.000 0.383 124 C C -0.798 174.289 174.990 0.161 0.000 1.046 124 C CA -0.321 58.793 59.018 0.160 0.000 1.242 124 C CB 0.815 28.663 27.740 0.179 0.000 1.693 124 C HN 0.586 nan 8.230 nan 0.000 0.497 125 T N 4.393 119.059 114.554 0.186 0.000 2.952 125 T HA 0.590 4.936 4.350 -0.006 0.000 0.305 125 T C -1.752 173.092 174.700 0.239 0.000 1.064 125 T CA -0.196 62.011 62.100 0.178 0.000 1.008 125 T CB 1.234 70.160 68.868 0.097 0.000 1.078 125 T HN 0.752 nan 8.240 nan 0.000 0.459 126 Y N 3.253 123.587 120.300 0.056 0.000 2.360 126 Y HA 0.666 5.212 4.550 -0.006 0.000 0.337 126 Y C -0.100 175.793 175.900 -0.013 0.000 1.039 126 Y CA -0.681 57.389 58.100 -0.050 0.000 1.109 126 Y CB 1.773 40.089 38.460 -0.239 0.000 1.201 126 Y HN 0.543 nan 8.280 nan 0.000 0.458 127 S N 7.918 123.154 115.700 -0.772 0.000 2.461 127 S HA 0.377 4.843 4.470 -0.006 0.000 0.322 127 S C -2.118 171.936 174.600 -0.911 0.000 1.063 127 S CA -1.768 56.090 58.200 -0.571 0.000 1.120 127 S CB 0.899 64.004 63.200 -0.160 0.000 0.968 127 S HN 0.646 nan 8.310 nan 0.000 0.467 128 P HA -0.022 nan 4.420 nan 0.000 0.218 128 P C 1.345 178.556 177.300 -0.149 0.000 1.149 128 P CA 1.096 64.066 63.100 -0.216 0.000 0.817 128 P CB 0.088 31.798 31.700 0.016 0.000 0.785 129 A N -0.645 122.093 122.820 -0.137 0.000 1.933 129 A HA -0.115 4.202 4.320 -0.006 0.000 0.218 129 A C 2.026 179.566 177.584 -0.072 0.000 1.175 129 A CA 1.445 53.435 52.037 -0.077 0.000 0.628 129 A CB -1.462 17.500 19.000 -0.063 0.000 0.814 129 A HN 0.170 nan 8.150 nan 0.000 0.444 130 L N -1.443 119.715 121.223 -0.109 0.000 2.585 130 L HA 0.125 4.461 4.340 -0.006 0.000 0.226 130 L C 0.709 177.523 176.870 -0.092 0.000 1.113 130 L CA 0.220 55.019 54.840 -0.068 0.000 0.876 130 L CB -0.267 41.787 42.059 -0.009 0.000 1.072 130 L HN 0.490 nan 8.230 nan 0.000 0.468 131 N N 2.019 120.618 118.700 -0.168 0.000 2.699 131 N HA -0.269 4.468 4.740 -0.006 0.000 0.256 131 N C -0.213 175.255 175.510 -0.070 0.000 0.993 131 N CA 0.816 53.812 53.050 -0.091 0.000 0.759 131 N CB -0.656 37.886 38.487 0.091 0.000 0.906 131 N HN 0.444 nan 8.380 nan 0.000 0.541 132 K N 0.802 121.025 120.400 -0.294 0.000 2.507 132 K HA 0.361 4.677 4.320 -0.006 0.000 0.251 132 K C -0.545 175.923 176.600 -0.220 0.000 0.943 132 K CA -0.805 55.363 56.287 -0.198 0.000 0.794 132 K CB 0.894 33.243 32.500 -0.251 0.000 1.188 132 K HN 0.307 nan 8.250 nan 0.000 0.428 133 M N 4.734 124.286 119.600 -0.080 0.000 2.233 133 M HA 0.404 4.880 4.480 -0.006 0.000 0.355 133 M C -1.646 174.524 176.300 -0.218 0.000 1.191 133 M CA -0.308 54.993 55.300 0.002 0.000 1.101 133 M CB 0.477 33.147 32.600 0.116 0.000 1.592 133 M HN 0.540 nan 8.290 nan 0.000 0.461 134 F N 5.088 125.033 119.950 -0.009 0.000 2.449 134 F HA 0.583 5.106 4.527 -0.007 0.000 0.342 134 F C -0.080 175.727 175.800 0.012 0.000 1.127 134 F CA -0.551 57.439 58.000 -0.017 0.000 0.975 134 F CB 1.443 40.429 39.000 -0.022 0.000 1.146 134 F HN 0.820 nan 8.300 nan 0.000 0.444 135 C N 1.092 120.466 119.300 0.123 0.000 3.173 135 C HA 0.692 5.148 4.460 -0.006 0.000 0.310 135 C C -0.877 174.174 174.990 0.102 0.000 1.306 135 C CA -1.060 58.030 59.018 0.120 0.000 1.426 135 C CB 1.322 29.135 27.740 0.121 0.000 1.800 135 C HN 0.834 nan 8.230 nan 0.000 0.470 136 Q N 0.790 120.659 119.800 0.115 0.000 2.260 136 Q HA 0.474 4.810 4.340 -0.006 0.000 0.242 136 Q C -0.287 175.779 176.000 0.109 0.000 0.932 136 Q CA -0.525 55.338 55.803 0.100 0.000 0.891 136 Q CB 1.531 30.324 28.738 0.091 0.000 1.222 136 Q HN 0.776 nan 8.270 nan 0.000 0.453 137 L N 1.590 122.864 121.223 0.085 0.000 2.559 137 L HA 0.004 4.340 4.340 -0.006 0.000 0.274 137 L C 0.467 177.382 176.870 0.075 0.000 1.205 137 L CA 0.963 55.845 54.840 0.069 0.000 0.907 137 L CB 0.093 42.157 42.059 0.008 0.000 1.153 137 L HN 1.023 nan 8.230 nan 0.000 0.490 138 A N 2.577 125.453 122.820 0.093 0.000 3.396 138 A HA -0.191 4.125 4.320 -0.006 0.000 0.267 138 A C 0.524 178.168 177.584 0.100 0.000 1.139 138 A CA 1.234 53.320 52.037 0.081 0.000 1.115 138 A CB -1.648 17.378 19.000 0.044 0.000 1.133 138 A HN 0.633 nan 8.150 nan 0.000 0.920 139 K N 0.925 121.401 120.400 0.126 0.000 2.098 139 K HA 0.502 4.818 4.320 -0.006 0.000 0.257 139 K C 0.323 177.021 176.600 0.164 0.000 0.999 139 K CA 0.005 56.368 56.287 0.126 0.000 0.924 139 K CB 0.215 32.788 32.500 0.121 0.000 1.028 139 K HN 0.343 nan 8.250 nan 0.000 0.466 140 T N 1.260 115.901 114.554 0.145 0.000 2.853 140 T HA 0.088 4.434 4.350 -0.006 0.000 0.298 140 T C -0.036 174.805 174.700 0.234 0.000 0.978 140 T CA -0.013 62.195 62.100 0.181 0.000 1.152 140 T CB -0.210 68.743 68.868 0.141 0.000 0.914 140 T HN 0.398 nan 8.240 nan 0.000 0.539 141 C N 7.379 126.854 119.300 0.292 0.000 2.362 141 C HA 0.398 4.855 4.460 -0.006 0.000 0.309 141 C C -2.331 172.811 174.990 0.254 0.000 1.110 141 C CA -1.831 57.377 59.018 0.316 0.000 1.485 141 C CB 0.086 28.109 27.740 0.472 0.000 1.949 141 C HN 0.629 nan 8.230 nan 0.000 0.419 142 P HA 0.340 nan 4.420 nan 0.000 0.281 142 P C -0.680 176.577 177.300 -0.071 0.000 1.252 142 P CA 0.089 63.138 63.100 -0.085 0.000 0.778 142 P CB 0.832 32.502 31.700 -0.050 0.000 0.895 143 V N 4.581 124.402 119.914 -0.155 0.000 2.531 143 V HA 0.269 4.385 4.120 -0.006 0.000 0.301 143 V C 0.051 175.984 176.094 -0.267 0.000 1.034 143 V CA -0.588 61.568 62.300 -0.241 0.000 0.865 143 V CB 1.624 33.466 31.823 0.030 0.000 0.995 143 V HN 0.449 nan 8.190 nan 0.000 0.424 144 Q N 4.291 123.883 119.800 -0.346 0.000 2.243 144 Q HA 0.629 4.965 4.340 -0.006 0.000 0.252 144 Q C -1.097 174.858 176.000 -0.074 0.000 0.909 144 Q CA -0.395 55.295 55.803 -0.189 0.000 0.922 144 Q CB 1.939 30.658 28.738 -0.031 0.000 1.215 144 Q HN 0.601 nan 8.270 nan 0.000 0.427 145 L N 2.461 123.660 121.223 -0.039 0.000 2.272 145 L HA 0.457 4.794 4.340 -0.006 0.000 0.289 145 L C -0.997 175.911 176.870 0.063 0.000 1.032 145 L CA -0.637 54.299 54.840 0.160 0.000 0.810 145 L CB 0.466 42.737 42.059 0.353 0.000 1.205 145 L HN 0.503 nan 8.230 nan 0.000 0.422 146 W N 3.718 125.027 121.300 0.015 0.000 2.573 146 W HA 0.657 5.314 4.660 -0.005 0.000 0.326 146 W C -0.446 176.136 176.519 0.106 0.000 1.049 146 W CA -0.705 56.657 57.345 0.029 0.000 1.220 146 W CB 1.966 31.394 29.460 -0.053 0.000 1.373 146 W HN 0.212 nan 8.180 nan 0.000 0.507 147 V N -0.543 119.553 119.914 0.303 0.000 2.925 147 V HA 0.480 4.596 4.120 -0.006 0.000 0.311 147 V C 0.064 176.280 176.094 0.202 0.000 1.104 147 V CA -0.846 61.603 62.300 0.248 0.000 0.954 147 V CB 2.352 34.276 31.823 0.167 0.000 1.022 147 V HN 0.531 nan 8.190 nan 0.000 0.427 148 D N 1.916 122.420 120.400 0.173 0.000 2.149 148 D HA 0.053 4.689 4.640 -0.006 0.000 0.201 148 D C 1.030 177.404 176.300 0.125 0.000 0.972 148 D CA 1.904 55.984 54.000 0.133 0.000 0.835 148 D CB 0.327 41.182 40.800 0.091 0.000 0.966 148 D HN 0.913 nan 8.370 nan 0.000 0.476 149 S N -1.436 114.359 115.700 0.158 0.000 2.595 149 S HA 0.458 4.924 4.470 -0.006 0.000 0.281 149 S C -0.467 174.233 174.600 0.166 0.000 1.117 149 S CA -0.905 57.392 58.200 0.163 0.000 0.873 149 S CB 2.107 65.408 63.200 0.168 0.000 1.108 149 S HN -0.159 nan 8.310 nan 0.000 0.477 150 T N 4.008 118.619 114.554 0.094 0.000 2.779 150 T HA 0.425 4.772 4.350 -0.006 0.000 0.296 150 T C -2.370 172.215 174.700 -0.192 0.000 0.938 150 T CA -0.444 61.654 62.100 -0.003 0.000 1.119 150 T CB 0.075 68.973 68.868 0.049 0.000 0.891 150 T HN 0.472 nan 8.240 nan 0.000 0.526 151 P HA 0.277 nan 4.420 nan 0.000 0.272 151 P C -2.476 174.585 177.300 -0.398 0.000 1.230 151 P CA -1.522 60.976 63.100 -1.003 0.000 0.788 151 P CB -0.414 30.599 31.700 -1.145 0.000 0.949 152 P HA 0.125 nan 4.420 nan 0.000 0.269 152 P C -2.257 175.000 177.300 -0.071 0.000 1.215 152 P CA -1.088 61.950 63.100 -0.104 0.000 0.780 152 P CB -1.151 30.517 31.700 -0.054 0.000 0.898 153 P HA -0.025 nan 4.420 nan 0.000 0.264 153 P C 0.849 178.138 177.300 -0.018 0.000 1.183 153 P CA 1.059 64.153 63.100 -0.011 0.000 0.763 153 P CB 0.135 31.829 31.700 -0.010 0.000 0.807 154 G N 1.691 110.484 108.800 -0.012 0.000 2.213 154 G HA2 -0.199 3.757 3.960 -0.006 0.000 0.226 154 G HA3 -0.199 3.757 3.960 -0.006 0.000 0.226 154 G C 0.314 175.199 174.900 -0.026 0.000 0.992 154 G CA 0.018 45.108 45.100 -0.018 0.000 0.632 154 G HN 0.640 nan 8.290 nan 0.000 0.511 155 T N 2.645 117.177 114.554 -0.037 0.000 2.928 155 T HA 0.493 4.839 4.350 -0.006 0.000 0.305 155 T C 0.675 175.362 174.700 -0.021 0.000 1.035 155 T CA 0.346 62.400 62.100 -0.077 0.000 1.145 155 T CB 0.741 69.493 68.868 -0.195 0.000 0.963 155 T HN 0.454 nan 8.240 nan 0.000 0.545 156 R N 1.301 121.772 120.500 -0.049 0.000 2.854 156 R HA 0.700 5.037 4.340 -0.006 0.000 0.271 156 R C -1.318 174.960 176.300 -0.036 0.000 0.996 156 R CA -0.954 55.135 56.100 -0.020 0.000 0.961 156 R CB 1.862 32.148 30.300 -0.023 0.000 1.182 156 R HN 0.336 nan 8.270 nan 0.000 0.479 157 V N 1.934 121.851 119.914 0.005 0.000 2.409 157 V HA 0.446 4.563 4.120 -0.006 0.000 0.291 157 V C -0.127 176.000 176.094 0.055 0.000 1.020 157 V CA -0.793 61.521 62.300 0.023 0.000 0.848 157 V CB 1.548 33.426 31.823 0.092 0.000 0.990 157 V HN 0.614 nan 8.190 nan 0.000 0.430 158 R N 3.239 123.773 120.500 0.058 0.000 2.589 158 R HA 0.847 5.183 4.340 -0.006 0.000 0.293 158 R C -0.680 175.675 176.300 0.092 0.000 0.963 158 R CA -0.382 55.757 56.100 0.064 0.000 0.905 158 R CB 1.865 32.184 30.300 0.032 0.000 1.144 158 R HN 0.823 nan 8.270 nan 0.000 0.459 159 A N 4.870 127.736 122.820 0.077 0.000 2.355 159 A HA 0.636 4.953 4.320 -0.006 0.000 0.317 159 A C -1.064 176.500 177.584 -0.033 0.000 1.094 159 A CA -0.772 51.251 52.037 -0.022 0.000 0.764 159 A CB 1.521 20.401 19.000 -0.199 0.000 1.230 159 A HN 0.802 nan 8.150 nan 0.000 0.448 160 M N 2.468 122.028 119.600 -0.067 0.000 2.378 160 M HA 0.669 5.145 4.480 -0.006 0.000 0.289 160 M C -0.944 175.294 176.300 -0.104 0.000 1.136 160 M CA -0.468 54.800 55.300 -0.055 0.000 0.917 160 M CB 1.971 34.554 32.600 -0.028 0.000 1.669 160 M HN 0.928 nan 8.290 nan 0.000 0.461 161 A N 4.987 127.744 122.820 -0.106 0.000 2.306 161 A HA 0.863 5.179 4.320 -0.006 0.000 0.314 161 A C -0.803 176.670 177.584 -0.185 0.000 1.164 161 A CA -0.731 51.218 52.037 -0.148 0.000 0.822 161 A CB 0.498 19.420 19.000 -0.129 0.000 1.130 161 A HN 0.930 nan 8.150 nan 0.000 0.496 162 I N -2.003 118.447 120.570 -0.200 0.000 2.969 162 I HA 0.632 4.798 4.170 -0.006 0.000 0.307 162 I C -1.302 174.679 176.117 -0.226 0.000 1.149 162 I CA -1.169 60.012 61.300 -0.198 0.000 1.008 162 I CB 1.528 39.482 38.000 -0.077 0.000 1.232 162 I HN 0.549 nan 8.210 nan 0.000 0.435 163 Y N 2.516 122.814 120.300 -0.004 0.000 2.511 163 Y HA 0.143 4.690 4.550 -0.006 0.000 0.332 163 Y C 1.497 177.409 175.900 0.020 0.000 1.177 163 Y CA 0.094 58.203 58.100 0.016 0.000 1.422 163 Y CB 0.750 39.248 38.460 0.064 0.000 1.271 163 Y HN 0.640 nan 8.280 nan 0.000 0.550 164 K N 1.654 122.161 120.400 0.177 0.000 2.116 164 K HA -0.067 4.249 4.320 -0.006 0.000 0.203 164 K C -0.137 176.523 176.600 0.099 0.000 1.052 164 K CA 0.650 56.993 56.287 0.092 0.000 0.952 164 K CB 0.134 32.666 32.500 0.053 0.000 0.729 164 K HN 0.744 nan 8.250 nan 0.000 0.446 165 Q N 1.078 120.962 119.800 0.141 0.000 2.289 165 Q HA -0.019 4.318 4.340 -0.006 0.000 0.273 165 Q C 1.079 177.104 176.000 0.041 0.000 1.029 165 Q CA 0.016 55.871 55.803 0.087 0.000 0.896 165 Q CB 1.409 30.222 28.738 0.124 0.000 1.182 165 Q HN 0.332 nan 8.270 nan 0.000 0.385 166 S N 2.184 117.879 115.700 -0.007 0.000 2.387 166 S HA -0.276 4.191 4.470 -0.006 0.000 0.230 166 S C 1.617 176.178 174.600 -0.065 0.000 1.035 166 S CA 1.502 59.690 58.200 -0.020 0.000 1.014 166 S CB -0.136 63.049 63.200 -0.024 0.000 0.836 166 S HN 0.798 nan 8.310 nan 0.000 0.466 167 Q N 0.785 120.481 119.800 -0.173 0.000 2.369 167 Q HA -0.108 4.228 4.340 -0.006 0.000 0.206 167 Q C 0.949 176.772 176.000 -0.294 0.000 0.963 167 Q CA 1.264 56.910 55.803 -0.260 0.000 0.894 167 Q CB -0.668 27.858 28.738 -0.353 0.000 0.965 167 Q HN 0.755 nan 8.270 nan 0.000 0.475 168 H N -0.300 118.755 119.070 -0.026 0.000 2.622 168 H HA 0.298 4.850 4.556 -0.006 0.000 0.269 168 H C 1.697 177.077 175.328 0.088 0.000 0.977 168 H CA 0.031 56.047 56.048 -0.053 0.000 1.179 168 H CB 0.210 29.831 29.762 -0.234 0.000 1.458 168 H HN 0.217 nan 8.280 nan 0.000 0.531 169 M N 0.689 120.388 119.600 0.166 0.000 2.195 169 M HA -0.139 4.337 4.480 -0.006 0.000 0.260 169 M C 2.101 178.478 176.300 0.129 0.000 1.066 169 M CA 2.129 57.520 55.300 0.151 0.000 1.089 169 M CB -0.264 32.381 32.600 0.075 0.000 1.377 169 M HN 0.226 nan 8.290 nan 0.000 0.411 170 T N -2.721 111.895 114.554 0.102 0.000 3.085 170 T HA -0.011 4.335 4.350 -0.006 0.000 0.263 170 T C 0.580 175.348 174.700 0.114 0.000 1.127 170 T CA 0.101 62.249 62.100 0.082 0.000 1.103 170 T CB -0.279 68.622 68.868 0.054 0.000 0.921 170 T HN 0.402 nan 8.240 nan 0.000 0.510 171 E N 1.773 122.078 120.200 0.175 0.000 2.223 171 E HA 0.322 4.669 4.350 -0.006 0.000 0.282 171 E C -0.660 176.072 176.600 0.220 0.000 1.046 171 E CA -0.575 55.943 56.400 0.196 0.000 0.857 171 E CB 0.886 30.698 29.700 0.186 0.000 1.055 171 E HN 0.097 nan 8.360 nan 0.000 0.409 172 V N 5.142 125.119 119.914 0.106 0.000 2.540 172 V HA -0.047 4.069 4.120 -0.006 0.000 0.297 172 V C 0.243 176.317 176.094 -0.035 0.000 1.024 172 V CA -0.160 62.131 62.300 -0.015 0.000 1.105 172 V CB 0.964 32.731 31.823 -0.092 0.000 0.938 172 V HN 0.475 nan 8.190 nan 0.000 0.482 173 V N 7.732 127.529 119.914 -0.195 0.000 2.470 173 V HA 0.416 4.532 4.120 -0.006 0.000 0.276 173 V C 0.468 176.460 176.094 -0.171 0.000 1.040 173 V CA -0.055 62.078 62.300 -0.277 0.000 1.008 173 V CB 0.304 31.850 31.823 -0.461 0.000 0.990 173 V HN 1.081 nan 8.190 nan 0.000 0.477 174 R N 3.878 124.351 120.500 -0.045 0.000 2.781 174 R HA 0.676 5.012 4.340 -0.006 0.000 0.269 174 R C -0.750 175.604 176.300 0.090 0.000 1.025 174 R CA -1.217 54.903 56.100 0.034 0.000 0.914 174 R CB 1.678 31.997 30.300 0.032 0.000 1.236 174 R HN 0.415 nan 8.270 nan 0.000 0.465 175 R N 0.274 120.847 120.500 0.121 0.000 2.641 175 R HA 0.166 4.503 4.340 -0.006 0.000 0.269 175 R C 0.394 176.770 176.300 0.127 0.000 1.074 175 R CA -0.092 56.082 56.100 0.124 0.000 1.133 175 R CB 0.379 30.751 30.300 0.121 0.000 1.029 175 R HN 0.791 nan 8.270 nan 0.000 0.488 176 C N 1.191 120.585 119.300 0.157 0.000 2.705 176 C HA 0.222 4.678 4.460 -0.006 0.000 0.382 176 C C -1.207 173.851 174.990 0.114 0.000 1.322 176 C CA -1.555 57.547 59.018 0.141 0.000 2.290 176 C CB 0.476 28.323 27.740 0.178 0.000 2.650 176 C HN 0.610 nan 8.230 nan 0.000 0.695 177 P HA -0.136 nan 4.420 nan 0.000 0.218 177 P C 1.415 178.750 177.300 0.059 0.000 1.148 177 P CA 2.095 65.233 63.100 0.064 0.000 0.822 177 P CB -0.281 31.452 31.700 0.055 0.000 0.784 178 H N -1.003 118.047 119.070 -0.033 0.000 2.299 178 H HA -0.120 4.432 4.556 -0.006 0.000 0.302 178 H C 1.849 177.107 175.328 -0.117 0.000 1.078 178 H CA 1.957 57.939 56.048 -0.110 0.000 1.323 178 H CB -0.852 28.784 29.762 -0.210 0.000 1.381 178 H HN 0.205 nan 8.280 nan 0.000 0.498 179 H N -0.551 118.392 119.070 -0.211 0.000 2.428 179 H HA -0.011 4.541 4.556 -0.007 0.000 0.296 179 H C 2.224 177.465 175.328 -0.145 0.000 1.062 179 H CA 0.979 56.876 56.048 -0.253 0.000 1.350 179 H CB 0.183 29.912 29.762 -0.056 0.000 1.403 179 H HN 0.528 nan 8.280 nan 0.000 0.533 180 E N 0.905 121.126 120.200 0.035 0.000 2.118 180 E HA -0.204 4.143 4.350 -0.006 0.000 0.195 180 E C 1.833 178.419 176.600 -0.023 0.000 0.992 180 E CA 1.050 57.463 56.400 0.020 0.000 0.804 180 E CB 0.166 29.889 29.700 0.038 0.000 0.741 180 E HN 0.423 nan 8.360 nan 0.000 0.458 181 R N -0.218 120.244 120.500 -0.063 0.000 2.189 181 R HA 0.081 4.418 4.340 -0.006 0.000 0.203 181 R C 1.271 177.520 176.300 -0.084 0.000 1.012 181 R CA 0.433 56.498 56.100 -0.059 0.000 1.015 181 R CB -0.065 30.212 30.300 -0.038 0.000 0.938 181 R HN 0.294 nan 8.270 nan 0.000 0.472 182 C N 0.181 119.384 119.300 -0.162 0.000 2.705 182 C HA 0.245 4.702 4.460 -0.006 0.000 0.382 182 C C 0.873 175.829 174.990 -0.057 0.000 1.322 182 C CA -0.907 58.031 59.018 -0.134 0.000 2.290 182 C CB 0.891 28.496 27.740 -0.225 0.000 2.650 182 C HN 0.189 nan 8.230 nan 0.000 0.695 183 S N 1.898 117.580 115.700 -0.030 0.000 3.700 183 S HA 0.212 4.678 4.470 -0.006 0.000 0.192 183 S C 0.294 174.887 174.600 -0.011 0.000 1.430 183 S CA -0.029 58.160 58.200 -0.018 0.000 0.999 183 S CB -0.460 62.734 63.200 -0.011 0.000 1.411 183 S HN 0.946 nan 8.310 nan 0.000 0.491 184 D N -0.425 119.967 120.400 -0.012 0.000 2.503 184 D HA 0.013 4.649 4.640 -0.006 0.000 0.218 184 D C 0.405 176.693 176.300 -0.021 0.000 1.183 184 D CA -0.321 53.676 54.000 -0.005 0.000 0.827 184 D CB -0.382 40.426 40.800 0.013 0.000 1.034 184 D HN 0.321 nan 8.370 nan 0.000 0.510 185 S N 0.814 116.492 115.700 -0.038 0.000 2.560 185 S HA 0.082 4.549 4.470 -0.006 0.000 0.284 185 S C 0.706 175.276 174.600 -0.050 0.000 1.327 185 S CA -0.166 57.997 58.200 -0.062 0.000 1.055 185 S CB 1.066 64.218 63.200 -0.080 0.000 0.868 185 S HN 0.241 nan 8.310 nan 0.000 0.506 186 D N 0.450 120.815 120.400 -0.058 0.000 2.319 186 D HA 0.207 4.843 4.640 -0.006 0.000 0.230 186 D C 1.372 177.650 176.300 -0.037 0.000 1.094 186 D CA 0.310 54.288 54.000 -0.035 0.000 0.856 186 D CB -0.703 40.085 40.800 -0.019 0.000 0.915 186 D HN 1.030 nan 8.370 nan 0.000 0.517 187 G N 0.104 108.872 108.800 -0.054 0.000 2.225 187 G HA2 -0.316 3.640 3.960 -0.006 0.000 0.254 187 G HA3 -0.316 3.640 3.960 -0.006 0.000 0.254 187 G C 0.850 175.718 174.900 -0.054 0.000 0.988 187 G CA 0.469 45.540 45.100 -0.047 0.000 0.625 187 G HN 0.430 nan 8.290 nan 0.000 0.527 188 L N 0.021 121.205 121.223 -0.064 0.000 2.526 188 L HA 0.623 4.959 4.340 -0.006 0.000 0.210 188 L C 1.735 178.482 176.870 -0.205 0.000 1.048 188 L CA 0.716 55.532 54.840 -0.039 0.000 0.852 188 L CB 0.096 42.196 42.059 0.068 0.000 1.128 188 L HN 0.400 nan 8.230 nan 0.000 0.482 189 A N 0.811 123.392 122.820 -0.398 0.000 2.309 189 A HA 0.563 4.879 4.320 -0.006 0.000 0.298 189 A C -2.373 174.833 177.584 -0.630 0.000 1.165 189 A CA -1.240 50.205 52.037 -0.987 0.000 0.821 189 A CB -0.140 18.352 19.000 -0.848 0.000 1.102 189 A HN -0.088 nan 8.150 nan 0.000 0.500 190 P HA 0.195 nan 4.420 nan 0.000 0.269 190 P C -2.011 175.152 177.300 -0.228 0.000 1.215 190 P CA -1.078 61.797 63.100 -0.375 0.000 0.780 190 P CB 0.178 31.658 31.700 -0.367 0.000 0.898 191 P HA -0.142 nan 4.420 nan 0.000 0.223 191 P C 0.998 178.296 177.300 -0.003 0.000 1.151 191 P CA 1.351 64.416 63.100 -0.058 0.000 0.787 191 P CB -0.144 31.533 31.700 -0.038 0.000 0.788 192 Q N -2.061 117.754 119.800 0.026 0.000 2.360 192 Q HA 0.012 4.349 4.340 -0.006 0.000 0.202 192 Q C 0.284 176.348 176.000 0.106 0.000 0.915 192 Q CA 0.168 56.020 55.803 0.081 0.000 0.943 192 Q CB -0.465 28.338 28.738 0.110 0.000 1.064 192 Q HN 0.418 nan 8.270 nan 0.000 0.511 193 H N 1.276 120.279 119.070 -0.112 0.000 2.767 193 H HA 0.033 4.586 4.556 -0.005 0.000 0.316 193 H C 0.796 176.154 175.328 0.049 0.000 1.059 193 H CA -0.294 55.733 56.048 -0.036 0.000 1.461 193 H CB 1.891 31.584 29.762 -0.116 0.000 1.475 193 H HN 0.121 nan 8.280 nan 0.000 0.531 194 L N 5.301 126.619 121.223 0.158 0.000 2.027 194 L HA 0.001 4.337 4.340 -0.006 0.000 0.206 194 L C 0.569 177.484 176.870 0.075 0.000 1.074 194 L CA 1.692 56.599 54.840 0.110 0.000 0.745 194 L CB 0.105 42.219 42.059 0.092 0.000 0.898 194 L HN 0.485 nan 8.230 nan 0.000 0.433 195 I N 0.921 121.534 120.570 0.072 0.000 2.321 195 I HA 0.280 4.447 4.170 -0.006 0.000 0.291 195 I C -0.031 176.200 176.117 0.190 0.000 0.998 195 I CA -0.377 60.898 61.300 -0.042 0.000 1.227 195 I CB 0.951 38.853 38.000 -0.162 0.000 1.368 195 I HN 0.113 nan 8.210 nan 0.000 0.466 196 R N 4.382 124.977 120.500 0.159 0.000 2.787 196 R HA 0.739 5.075 4.340 -0.006 0.000 0.271 196 R C -1.118 175.316 176.300 0.223 0.000 0.993 196 R CA -0.978 55.302 56.100 0.300 0.000 0.993 196 R CB 2.597 33.015 30.300 0.196 0.000 1.155 196 R HN 0.308 nan 8.270 nan 0.000 0.486 197 V N 2.006 122.014 119.914 0.155 0.000 2.427 197 V HA 0.166 4.282 4.120 -0.006 0.000 0.286 197 V C 0.010 176.117 176.094 0.022 0.000 1.034 197 V CA -0.604 61.687 62.300 -0.016 0.000 0.893 197 V CB 1.406 33.144 31.823 -0.141 0.000 0.982 197 V HN 0.799 nan 8.190 nan 0.000 0.452 198 E N 3.085 123.287 120.200 0.003 0.000 2.214 198 E HA 0.635 4.981 4.350 -0.006 0.000 0.274 198 E C 0.608 177.192 176.600 -0.027 0.000 0.977 198 E CA -0.229 56.175 56.400 0.007 0.000 0.827 198 E CB 1.550 31.258 29.700 0.013 0.000 1.130 198 E HN 0.998 nan 8.360 nan 0.000 0.394 199 G N 2.472 111.252 108.800 -0.033 0.000 2.225 199 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.264 199 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.264 199 G C -0.550 174.322 174.900 -0.048 0.000 1.060 199 G CA 0.242 45.310 45.100 -0.052 0.000 0.833 199 G HN 0.632 nan 8.290 nan 0.000 0.498 200 N N -0.349 118.328 118.700 -0.039 0.000 2.558 200 N HA 0.306 5.042 4.740 -0.006 0.000 0.285 200 N C 1.226 176.716 175.510 -0.035 0.000 1.112 200 N CA -0.699 52.323 53.050 -0.047 0.000 0.857 200 N CB 1.150 39.596 38.487 -0.069 0.000 1.376 200 N HN 0.025 nan 8.380 nan 0.000 0.526 201 L N 2.085 123.289 121.223 -0.032 0.000 2.275 201 L HA 0.027 4.363 4.340 -0.006 0.000 0.215 201 L C 1.608 178.463 176.870 -0.025 0.000 1.119 201 L CA 0.881 55.707 54.840 -0.022 0.000 0.790 201 L CB 0.099 42.144 42.059 -0.024 0.000 0.919 201 L HN 0.335 nan 8.230 nan 0.000 0.443 202 R N -0.568 119.909 120.500 -0.039 0.000 2.426 202 R HA 0.137 4.474 4.340 -0.006 0.000 0.263 202 R C 0.221 176.485 176.300 -0.060 0.000 0.961 202 R CA -0.204 55.870 56.100 -0.043 0.000 1.086 202 R CB 0.230 30.501 30.300 -0.047 0.000 1.186 202 R HN 0.054 nan 8.270 nan 0.000 0.537 203 V N 1.957 121.830 119.914 -0.069 0.000 2.655 203 V HA -0.012 4.104 4.120 -0.006 0.000 0.300 203 V C -0.069 175.938 176.094 -0.144 0.000 1.044 203 V CA 0.377 62.594 62.300 -0.139 0.000 1.095 203 V CB 0.907 32.638 31.823 -0.153 0.000 0.952 203 V HN 0.271 nan 8.190 nan 0.000 0.485 204 E N 4.955 125.017 120.200 -0.229 0.000 2.238 204 E HA 0.423 4.770 4.350 -0.006 0.000 0.267 204 E C -1.876 174.528 176.600 -0.327 0.000 0.887 204 E CA -0.542 55.759 56.400 -0.164 0.000 0.769 204 E CB 2.268 31.923 29.700 -0.074 0.000 1.187 204 E HN 0.718 nan 8.360 nan 0.000 0.416 205 Y N 1.656 121.910 120.300 -0.076 0.000 2.328 205 Y HA 0.355 4.901 4.550 -0.007 0.000 0.337 205 Y C -0.415 175.470 175.900 -0.025 0.000 0.966 205 Y CA -0.910 57.116 58.100 -0.123 0.000 1.136 205 Y CB 1.169 39.368 38.460 -0.435 0.000 1.170 205 Y HN 0.341 nan 8.280 nan 0.000 0.470 206 L N 4.087 125.451 121.223 0.235 0.000 2.329 206 L HA 0.535 4.871 4.340 -0.006 0.000 0.279 206 L C -1.015 176.043 176.870 0.312 0.000 1.014 206 L CA -0.393 54.574 54.840 0.210 0.000 0.814 206 L CB 1.493 43.633 42.059 0.134 0.000 1.257 206 L HN 0.549 nan 8.230 nan 0.000 0.424 207 D N 3.608 124.159 120.400 0.251 0.000 2.464 207 D HA 0.124 4.761 4.640 -0.006 0.000 0.243 207 D C -0.973 175.459 176.300 0.219 0.000 1.104 207 D CA -0.263 53.906 54.000 0.282 0.000 0.883 207 D CB 0.706 41.661 40.800 0.257 0.000 1.050 207 D HN 0.604 nan 8.370 nan 0.000 0.524 208 D N 2.527 123.046 120.400 0.198 0.000 2.434 208 D HA -0.021 4.615 4.640 -0.006 0.000 0.252 208 D C 1.095 177.497 176.300 0.171 0.000 1.185 208 D CA 0.001 54.082 54.000 0.135 0.000 0.886 208 D CB 0.910 41.754 40.800 0.073 0.000 1.148 208 D HN 0.326 nan 8.370 nan 0.000 0.483 209 R N 2.842 123.425 120.500 0.137 0.000 2.148 209 R HA -0.052 4.284 4.340 -0.006 0.000 0.227 209 R C 1.469 177.849 176.300 0.134 0.000 1.103 209 R CA 0.916 57.125 56.100 0.182 0.000 0.983 209 R CB 0.071 30.443 30.300 0.121 0.000 0.874 209 R HN 0.422 nan 8.270 nan 0.000 0.451 210 N N -0.982 117.690 118.700 -0.046 0.000 2.436 210 N HA -0.054 4.683 4.740 -0.006 0.000 0.178 210 N C 1.585 176.745 175.510 -0.584 0.000 1.026 210 N CA 1.751 54.664 53.050 -0.229 0.000 0.880 210 N CB -0.007 38.403 38.487 -0.129 0.000 1.061 210 N HN 0.322 nan 8.380 nan 0.000 0.434 211 T N -2.484 111.822 114.554 -0.414 0.000 3.037 211 T HA 0.118 4.464 4.350 -0.006 0.000 0.251 211 T C 0.319 174.792 174.700 -0.378 0.000 1.079 211 T CA 0.019 61.861 62.100 -0.429 0.000 1.067 211 T CB -0.097 68.668 68.868 -0.170 0.000 0.948 211 T HN 0.048 nan 8.240 nan 0.000 0.496 212 F N 0.061 120.019 119.950 0.013 0.000 2.794 212 F HA -0.143 4.380 4.527 -0.006 0.000 0.335 212 F C 0.414 176.193 175.800 -0.035 0.000 0.653 212 F CA -0.413 57.592 58.000 0.008 0.000 1.266 212 F CB -2.183 36.812 39.000 -0.007 0.000 1.666 212 F HN 0.256 nan 8.300 nan 0.000 0.314 213 R N 1.066 121.622 120.500 0.094 0.000 2.490 213 R HA 0.333 4.669 4.340 -0.006 0.000 0.280 213 R C 0.316 176.671 176.300 0.092 0.000 1.077 213 R CA -0.223 55.881 56.100 0.006 0.000 1.065 213 R CB 0.254 30.552 30.300 -0.004 0.000 1.003 213 R HN 0.444 nan 8.270 nan 0.000 0.470 214 H N -0.062 118.967 119.070 -0.069 0.000 2.511 214 H HA 0.290 4.843 4.556 -0.005 0.000 0.346 214 H C 0.245 175.565 175.328 -0.014 0.000 1.128 214 H CA -0.395 55.560 56.048 -0.154 0.000 1.342 214 H CB 1.350 30.761 29.762 -0.585 0.000 1.470 214 H HN 0.682 nan 8.280 nan 0.000 0.546 215 S N 1.417 117.278 115.700 0.268 0.000 2.596 215 S HA 0.461 4.928 4.470 -0.006 0.000 0.270 215 S C -1.400 173.322 174.600 0.203 0.000 1.155 215 S CA -0.956 57.357 58.200 0.188 0.000 0.827 215 S CB 1.853 65.112 63.200 0.099 0.000 1.130 215 S HN 0.422 nan 8.310 nan 0.000 0.467 216 V N 1.366 121.326 119.914 0.076 0.000 2.588 216 V HA 0.831 4.947 4.120 -0.006 0.000 0.304 216 V C -1.465 174.578 176.094 -0.085 0.000 1.042 216 V CA -0.426 61.789 62.300 -0.141 0.000 0.877 216 V CB 1.405 33.105 31.823 -0.206 0.000 0.996 216 V HN 1.007 nan 8.190 nan 0.000 0.425 217 V N 6.666 126.485 119.914 -0.158 0.000 2.709 217 V HA 0.767 4.883 4.120 -0.006 0.000 0.308 217 V C -0.322 175.709 176.094 -0.105 0.000 1.062 217 V CA -0.405 61.850 62.300 -0.076 0.000 0.901 217 V CB 1.897 33.691 31.823 -0.048 0.000 1.003 217 V HN 1.018 nan 8.190 nan 0.000 0.425 218 V N 1.992 121.869 119.914 -0.062 0.000 3.040 218 V HA 0.798 4.914 4.120 -0.006 0.000 0.312 218 V C -2.979 173.092 176.094 -0.038 0.000 1.115 218 V CA -2.980 59.279 62.300 -0.069 0.000 0.998 218 V CB 2.180 33.951 31.823 -0.088 0.000 1.042 218 V HN 0.664 nan 8.190 nan 0.000 0.433 219 P HA 0.200 nan 4.420 nan 0.000 0.271 219 P C -1.221 176.070 177.300 -0.015 0.000 1.216 219 P CA 0.197 63.283 63.100 -0.024 0.000 0.776 219 P CB 0.035 31.709 31.700 -0.043 0.000 0.881 220 Y N 3.118 123.360 120.300 -0.098 0.000 2.425 220 Y HA 0.133 4.680 4.550 -0.005 0.000 0.331 220 Y C 0.198 176.038 175.900 -0.100 0.000 1.157 220 Y CA 0.408 58.444 58.100 -0.108 0.000 1.372 220 Y CB 0.556 38.930 38.460 -0.143 0.000 1.253 220 Y HN 0.338 nan 8.280 nan 0.000 0.536 221 E N 8.674 128.333 120.200 -0.902 0.000 2.191 221 E HA 0.276 4.622 4.350 -0.006 0.000 0.263 221 E C -2.689 173.308 176.600 -1.005 0.000 0.881 221 E CA -2.128 53.843 56.400 -0.715 0.000 0.757 221 E CB 1.580 31.049 29.700 -0.384 0.000 1.147 221 E HN 0.504 nan 8.360 nan 0.000 0.414 222 P HA 0.149 nan 4.420 nan 0.000 0.271 222 P C -2.443 174.701 177.300 -0.262 0.000 1.233 222 P CA -1.118 61.787 63.100 -0.325 0.000 0.789 222 P CB -0.347 31.314 31.700 -0.065 0.000 0.951 223 P HA 0.248 nan 4.420 nan 0.000 0.276 223 P C -0.275 176.957 177.300 -0.114 0.000 1.261 223 P CA -0.353 62.648 63.100 -0.164 0.000 0.800 223 P CB 0.458 32.053 31.700 -0.175 0.000 1.066 224 E N -0.439 119.701 120.200 -0.100 0.000 2.398 224 E HA 0.013 4.359 4.350 -0.006 0.000 0.263 224 E C 1.298 177.863 176.600 -0.058 0.000 1.046 224 E CA -0.377 55.981 56.400 -0.071 0.000 0.908 224 E CB 0.457 30.120 29.700 -0.062 0.000 0.963 224 E HN 0.267 nan 8.360 nan 0.000 0.431 225 V N 1.211 121.101 119.914 -0.040 0.000 2.636 225 V HA -0.231 3.885 4.120 -0.006 0.000 0.258 225 V C 1.571 177.650 176.094 -0.025 0.000 1.092 225 V CA 2.090 64.374 62.300 -0.027 0.000 1.110 225 V CB -1.241 30.573 31.823 -0.015 0.000 0.685 225 V HN 0.811 nan 8.190 nan 0.000 0.481 226 G N 0.480 109.262 108.800 -0.030 0.000 2.575 226 G HA2 -0.113 3.843 3.960 -0.006 0.000 0.215 226 G HA3 -0.113 3.843 3.960 -0.006 0.000 0.215 226 G C 0.870 175.746 174.900 -0.039 0.000 1.262 226 G CA 0.828 45.912 45.100 -0.026 0.000 0.807 226 G HN 0.625 nan 8.290 nan 0.000 0.567 227 S N 1.040 116.703 115.700 -0.062 0.000 2.559 227 S HA 0.118 4.584 4.470 -0.006 0.000 0.282 227 S C 0.492 175.006 174.600 -0.143 0.000 1.336 227 S CA 0.182 58.322 58.200 -0.099 0.000 1.037 227 S CB 0.879 64.004 63.200 -0.125 0.000 0.853 227 S HN 0.424 nan 8.310 nan 0.000 0.523 228 D N -0.256 120.006 120.400 -0.230 0.000 2.441 228 D HA 0.192 4.828 4.640 -0.006 0.000 0.210 228 D C 0.398 176.279 176.300 -0.698 0.000 1.102 228 D CA 0.301 54.108 54.000 -0.322 0.000 0.840 228 D CB 0.260 40.945 40.800 -0.192 0.000 0.990 228 D HN 0.637 nan 8.370 nan 0.000 0.505 229 C N -1.123 117.748 119.300 -0.716 0.000 3.285 229 C HA 0.673 5.129 4.460 -0.006 0.000 0.325 229 C C -0.407 174.302 174.990 -0.470 0.000 1.304 229 C CA -0.743 57.761 59.018 -0.857 0.000 1.319 229 C CB 1.372 28.099 27.740 -1.688 0.000 1.640 229 C HN -0.065 nan 8.230 nan 0.000 0.477 230 T N 2.362 116.708 114.554 -0.347 0.000 2.794 230 T HA 0.626 4.973 4.350 -0.006 0.000 0.280 230 T C -0.030 174.535 174.700 -0.225 0.000 0.987 230 T CA 0.061 62.009 62.100 -0.253 0.000 0.993 230 T CB 1.315 70.038 68.868 -0.243 0.000 0.939 230 T HN 0.868 nan 8.240 nan 0.000 0.449 231 T N 4.136 118.558 114.554 -0.219 0.000 2.795 231 T HA 0.568 4.914 4.350 -0.006 0.000 0.282 231 T C 0.081 174.588 174.700 -0.322 0.000 0.980 231 T CA -0.485 61.449 62.100 -0.275 0.000 1.012 231 T CB 0.441 69.138 68.868 -0.284 0.000 0.936 231 T HN 0.401 nan 8.240 nan 0.000 0.457 232 I N 2.667 123.014 120.570 -0.371 0.000 2.493 232 I HA 0.365 4.531 4.170 -0.006 0.000 0.298 232 I C -0.423 175.318 176.117 -0.627 0.000 0.998 232 I CA -0.991 60.055 61.300 -0.423 0.000 1.137 232 I CB 1.521 39.285 38.000 -0.393 0.000 1.310 232 I HN 0.656 nan 8.210 nan 0.000 0.445 233 H N 4.762 123.629 119.070 -0.337 0.000 2.595 233 H HA 0.417 4.970 4.556 -0.005 0.000 0.313 233 H C -1.281 173.888 175.328 -0.265 0.000 1.023 233 H CA -0.310 55.618 56.048 -0.199 0.000 1.218 233 H CB 0.624 30.327 29.762 -0.099 0.000 1.403 233 H HN 0.302 nan 8.280 nan 0.000 0.477 234 Y N 1.298 121.673 120.300 0.126 0.000 2.376 234 Y HA 0.303 4.850 4.550 -0.005 0.000 0.325 234 Y C 0.406 176.347 175.900 0.068 0.000 1.199 234 Y CA -0.606 57.524 58.100 0.049 0.000 1.206 234 Y CB 1.146 39.602 38.460 -0.006 0.000 1.229 234 Y HN 0.585 nan 8.280 nan 0.000 0.480 235 N N 0.877 119.664 118.700 0.146 0.000 2.314 235 N HA 0.345 5.081 4.740 -0.006 0.000 0.294 235 N C -1.968 173.538 175.510 -0.005 0.000 1.029 235 N CA -0.800 52.328 53.050 0.130 0.000 0.845 235 N CB 1.411 39.961 38.487 0.105 0.000 1.321 235 N HN 0.423 nan 8.380 nan 0.000 0.481 236 Y N 1.643 122.022 120.300 0.132 0.000 2.328 236 Y HA 0.284 4.830 4.550 -0.006 0.000 0.337 236 Y C 0.759 176.680 175.900 0.034 0.000 1.008 236 Y CA -0.721 57.431 58.100 0.086 0.000 1.129 236 Y CB 1.215 39.719 38.460 0.074 0.000 1.185 236 Y HN 0.447 nan 8.280 nan 0.000 0.476 237 M N 1.885 121.555 119.600 0.117 0.000 2.419 237 M HA 0.212 4.689 4.480 -0.006 0.000 0.252 237 M C -0.668 175.560 176.300 -0.120 0.000 1.143 237 M CA 0.131 55.430 55.300 -0.002 0.000 0.985 237 M CB -0.641 31.960 32.600 0.001 0.000 1.489 237 M HN 0.513 nan 8.290 nan 0.000 0.484 238 C N 0.033 119.312 119.300 -0.036 0.000 3.090 238 C HA 0.441 4.897 4.460 -0.006 0.000 0.305 238 C C 0.272 175.275 174.990 0.021 0.000 1.292 238 C CA -1.267 57.715 59.018 -0.060 0.000 1.482 238 C CB 1.908 29.692 27.740 0.074 0.000 1.897 238 C HN 0.449 nan 8.230 nan 0.000 0.469 239 N N 0.541 119.269 118.700 0.047 0.000 2.503 239 N HA 0.144 4.880 4.740 -0.006 0.000 0.267 239 N C 0.910 176.460 175.510 0.067 0.000 1.214 239 N CA -0.150 52.938 53.050 0.065 0.000 0.959 239 N CB 0.727 39.267 38.487 0.087 0.000 1.142 239 N HN 0.623 nan 8.380 nan 0.000 0.455 240 S N 0.001 115.726 115.700 0.042 0.000 2.420 240 S HA -0.178 4.288 4.470 -0.006 0.000 0.237 240 S C 1.765 176.399 174.600 0.057 0.000 1.023 240 S CA 1.405 59.629 58.200 0.040 0.000 0.991 240 S CB -0.273 62.932 63.200 0.009 0.000 0.792 240 S HN 0.761 nan 8.310 nan 0.000 0.488 241 S N -0.284 115.451 115.700 0.059 0.000 2.562 241 S HA 0.082 4.548 4.470 -0.006 0.000 0.221 241 S C 0.706 175.346 174.600 0.067 0.000 0.975 241 S CA -0.309 57.924 58.200 0.055 0.000 0.918 241 S CB -0.819 62.412 63.200 0.052 0.000 0.772 241 S HN 0.403 nan 8.310 nan 0.000 0.531 242 C N 4.836 124.194 119.300 0.098 0.000 2.517 242 C HA 0.201 4.657 4.460 -0.006 0.000 0.403 242 C C 1.118 176.158 174.990 0.084 0.000 1.467 242 C CA -0.635 58.457 59.018 0.123 0.000 1.542 242 C CB -1.617 26.242 27.740 0.198 0.000 2.482 242 C HN 0.759 nan 8.230 nan 0.000 0.610 243 M N 3.942 123.578 119.600 0.060 0.000 2.228 243 M HA 0.471 4.948 4.480 -0.006 0.000 0.351 243 M C 1.060 177.386 176.300 0.044 0.000 1.233 243 M CA 1.222 56.542 55.300 0.035 0.000 1.129 243 M CB 0.255 32.865 32.600 0.016 0.000 1.604 243 M HN 0.945 nan 8.290 nan 0.000 0.457 244 G N 1.891 110.709 108.800 0.029 0.000 2.179 244 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.260 244 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.260 244 G C 0.167 175.101 174.900 0.056 0.000 0.977 244 G CA 0.211 45.332 45.100 0.035 0.000 0.641 244 G HN 1.287 nan 8.290 nan 0.000 0.533 245 G N -1.024 107.820 108.800 0.072 0.000 3.387 245 G HA2 0.548 4.504 3.960 -0.006 0.000 0.194 245 G HA3 0.548 4.504 3.960 -0.006 0.000 0.194 245 G C 1.277 176.251 174.900 0.124 0.000 1.417 245 G CA 0.359 45.523 45.100 0.106 0.000 0.777 245 G HN 0.232 nan 8.290 nan 0.000 0.721 246 M N 0.371 120.065 119.600 0.157 0.000 2.374 246 M HA 0.042 4.519 4.480 -0.006 0.000 0.264 246 M C 1.072 177.415 176.300 0.072 0.000 1.067 246 M CA 0.747 56.181 55.300 0.223 0.000 1.103 246 M CB -0.356 32.364 32.600 0.200 0.000 1.402 246 M HN 0.611 nan 8.290 nan 0.000 0.444 247 N N 1.389 120.112 118.700 0.038 0.000 2.716 247 N HA -0.247 4.489 4.740 -0.006 0.000 0.250 247 N C -0.595 174.898 175.510 -0.028 0.000 1.033 247 N CA 0.368 53.411 53.050 -0.012 0.000 0.727 247 N CB -0.281 38.167 38.487 -0.063 0.000 0.950 247 N HN 0.449 nan 8.380 nan 0.000 0.541 248 R N -2.600 117.905 120.500 0.008 0.000 3.963 248 R HA -0.182 4.154 4.340 -0.006 0.000 0.394 248 R C -0.582 175.719 176.300 0.000 0.000 1.131 248 R CA 1.523 57.628 56.100 0.008 0.000 1.059 248 R CB -1.277 29.025 30.300 0.004 0.000 1.614 248 R HN 0.450 nan 8.270 nan 0.000 0.546 249 R N 1.127 121.622 120.500 -0.008 0.000 2.297 249 R HA 0.288 4.624 4.340 -0.006 0.000 0.308 249 R C -2.272 174.100 176.300 0.119 0.000 1.029 249 R CA -1.892 54.211 56.100 0.005 0.000 0.929 249 R CB 0.656 30.826 30.300 -0.215 0.000 1.046 249 R HN -0.142 nan 8.270 nan 0.000 0.461 250 P HA 0.049 nan 4.420 nan 0.000 0.269 250 P C -0.480 176.872 177.300 0.088 0.000 1.209 250 P CA -0.027 63.103 63.100 0.050 0.000 0.776 250 P CB 0.506 32.218 31.700 0.021 0.000 0.876 251 I N -1.100 119.458 120.570 -0.020 0.000 2.957 251 I HA 0.595 4.761 4.170 -0.006 0.000 0.310 251 I C -1.049 174.994 176.117 -0.123 0.000 1.063 251 I CA -1.396 59.852 61.300 -0.086 0.000 1.033 251 I CB 1.780 39.671 38.000 -0.181 0.000 1.230 251 I HN 0.027 nan 8.210 nan 0.000 0.447 252 L N 2.122 123.260 121.223 -0.142 0.000 2.334 252 L HA 0.550 4.887 4.340 -0.006 0.000 0.276 252 L C -0.331 176.378 176.870 -0.269 0.000 1.014 252 L CA -0.615 54.112 54.840 -0.189 0.000 0.815 252 L CB 2.050 44.034 42.059 -0.124 0.000 1.268 252 L HN 0.657 nan 8.230 nan 0.000 0.428 253 T N 3.494 117.754 114.554 -0.490 0.000 2.767 253 T HA 0.551 4.897 4.350 -0.006 0.000 0.284 253 T C -0.060 174.361 174.700 -0.465 0.000 0.973 253 T CA -0.213 61.562 62.100 -0.541 0.000 0.996 253 T CB 0.811 69.180 68.868 -0.832 0.000 0.927 253 T HN 0.261 nan 8.240 nan 0.000 0.456 254 I N 4.548 124.981 120.570 -0.227 0.000 2.339 254 I HA 0.368 4.534 4.170 -0.006 0.000 0.290 254 I C -0.351 175.760 176.117 -0.010 0.000 0.994 254 I CA -0.841 60.409 61.300 -0.084 0.000 1.191 254 I CB 1.101 39.080 38.000 -0.035 0.000 1.343 254 I HN 0.337 nan 8.210 nan 0.000 0.458 255 I N 5.893 126.528 120.570 0.108 0.000 2.339 255 I HA 0.294 4.461 4.170 -0.006 0.000 0.290 255 I C 0.359 176.643 176.117 0.277 0.000 0.994 255 I CA -0.261 61.170 61.300 0.218 0.000 1.191 255 I CB 1.362 39.585 38.000 0.372 0.000 1.343 255 I HN 0.546 nan 8.210 nan 0.000 0.458 256 T N 4.178 118.829 114.554 0.161 0.000 2.856 256 T HA 0.632 4.978 4.350 -0.006 0.000 0.283 256 T C -0.580 174.069 174.700 -0.086 0.000 1.008 256 T CA -0.785 61.369 62.100 0.090 0.000 0.997 256 T CB 2.297 71.204 68.868 0.064 0.000 0.992 256 T HN 0.264 nan 8.240 nan 0.000 0.454 257 L N 2.452 123.496 121.223 -0.298 0.000 2.275 257 L HA 0.539 4.876 4.340 -0.006 0.000 0.288 257 L C -0.275 176.474 176.870 -0.201 0.000 1.046 257 L CA 0.071 54.651 54.840 -0.434 0.000 0.805 257 L CB 0.525 42.062 42.059 -0.871 0.000 1.193 257 L HN 0.810 nan 8.230 nan 0.000 0.426 258 E N 2.036 122.148 120.200 -0.147 0.000 2.312 258 E HA 0.377 4.723 4.350 -0.006 0.000 0.267 258 E C -1.239 175.313 176.600 -0.079 0.000 0.894 258 E CA -0.944 55.411 56.400 -0.074 0.000 0.773 258 E CB 1.531 31.207 29.700 -0.039 0.000 1.241 258 E HN 0.664 nan 8.360 nan 0.000 0.432 259 D N -0.115 120.259 120.400 -0.043 0.000 2.447 259 D HA -0.033 4.603 4.640 -0.006 0.000 0.265 259 D C 0.987 177.270 176.300 -0.028 0.000 1.250 259 D CA -0.363 53.614 54.000 -0.038 0.000 1.046 259 D CB 0.356 41.151 40.800 -0.010 0.000 1.095 259 D HN 0.344 nan 8.370 nan 0.000 0.555 260 S N -1.266 114.421 115.700 -0.022 0.000 2.474 260 S HA -0.118 4.349 4.470 -0.006 0.000 0.235 260 S C 1.513 176.107 174.600 -0.010 0.000 0.997 260 S CA 0.709 58.899 58.200 -0.016 0.000 0.949 260 S CB -0.582 62.610 63.200 -0.013 0.000 0.766 260 S HN 0.374 nan 8.310 nan 0.000 0.517 261 S N 0.478 116.174 115.700 -0.006 0.000 2.558 261 S HA 0.448 4.915 4.470 -0.006 0.000 0.217 261 S C 1.440 176.039 174.600 -0.002 0.000 0.975 261 S CA 0.355 58.553 58.200 -0.002 0.000 0.912 261 S CB 0.067 63.268 63.200 0.001 0.000 0.776 261 S HN 1.070 nan 8.310 nan 0.000 0.526 262 G N 2.114 110.911 108.800 -0.005 0.000 2.141 262 G HA2 -0.204 3.753 3.960 -0.006 0.000 0.231 262 G HA3 -0.204 3.753 3.960 -0.006 0.000 0.231 262 G C -0.228 174.672 174.900 -0.000 0.000 0.984 262 G CA -0.526 44.571 45.100 -0.004 0.000 0.660 262 G HN 0.414 nan 8.290 nan 0.000 0.525 263 N N 0.372 119.074 118.700 0.003 0.000 2.503 263 N HA 0.308 5.044 4.740 -0.006 0.000 0.267 263 N C 0.340 175.863 175.510 0.021 0.000 1.214 263 N CA -0.389 52.668 53.050 0.011 0.000 0.959 263 N CB 1.046 39.542 38.487 0.016 0.000 1.142 263 N HN 0.153 nan 8.380 nan 0.000 0.455 264 L N 2.821 124.065 121.223 0.035 0.000 2.410 264 L HA 0.089 4.426 4.340 -0.006 0.000 0.273 264 L C 0.876 177.827 176.870 0.135 0.000 1.144 264 L CA 0.410 55.291 54.840 0.069 0.000 0.863 264 L CB 0.254 42.347 42.059 0.056 0.000 1.140 264 L HN 0.578 nan 8.230 nan 0.000 0.463 265 L N 4.295 125.591 121.223 0.122 0.000 2.609 265 L HA 0.365 4.701 4.340 -0.006 0.000 0.230 265 L C 0.802 177.760 176.870 0.148 0.000 1.064 265 L CA 0.238 55.168 54.840 0.149 0.000 0.873 265 L CB 0.660 42.748 42.059 0.048 0.000 1.139 265 L HN 0.749 nan 8.230 nan 0.000 0.490 266 G N 0.068 108.953 108.800 0.140 0.000 2.547 266 G HA2 0.537 4.493 3.960 -0.006 0.000 0.291 266 G HA3 0.537 4.493 3.960 -0.006 0.000 0.291 266 G C -1.935 173.164 174.900 0.330 0.000 1.471 266 G CA -0.541 44.674 45.100 0.192 0.000 0.798 266 G HN -0.079 nan 8.290 nan 0.000 0.504 267 R N 0.150 120.940 120.500 0.482 0.000 2.604 267 R HA 0.595 4.931 4.340 -0.006 0.000 0.270 267 R C -1.440 175.070 176.300 0.350 0.000 1.052 267 R CA -0.686 55.662 56.100 0.413 0.000 0.902 267 R CB 1.659 32.131 30.300 0.287 0.000 1.233 267 R HN 0.658 nan 8.270 nan 0.000 0.455 268 N N -0.138 118.744 118.700 0.304 0.000 2.647 268 N HA 0.553 5.290 4.740 -0.006 0.000 0.266 268 N C -1.951 173.675 175.510 0.193 0.000 1.373 268 N CA -0.558 52.597 53.050 0.174 0.000 0.807 268 N CB 2.369 40.864 38.487 0.013 0.000 1.513 268 N HN 0.660 nan 8.380 nan 0.000 0.505 269 S N -0.432 115.392 115.700 0.206 0.000 2.588 269 S HA 0.831 5.298 4.470 -0.006 0.000 0.269 269 S C -1.747 173.039 174.600 0.308 0.000 1.157 269 S CA -0.945 57.344 58.200 0.147 0.000 0.824 269 S CB 1.093 64.314 63.200 0.035 0.000 1.126 269 S HN 0.542 nan 8.310 nan 0.000 0.464 270 F N -1.287 118.730 119.950 0.112 0.000 2.654 270 F HA 0.769 5.292 4.527 -0.007 0.000 0.308 270 F C -0.621 175.188 175.800 0.014 0.000 1.108 270 F CA -1.026 57.029 58.000 0.091 0.000 0.957 270 F CB 1.004 40.099 39.000 0.159 0.000 1.309 270 F HN 0.820 nan 8.300 nan 0.000 0.446 271 E N 1.171 121.433 120.200 0.104 0.000 2.373 271 E HA 0.627 4.973 4.350 -0.006 0.000 0.263 271 E C -1.527 175.038 176.600 -0.059 0.000 1.073 271 E CA -0.667 55.703 56.400 -0.050 0.000 0.894 271 E CB 1.555 31.210 29.700 -0.076 0.000 1.008 271 E HN 0.607 nan 8.360 nan 0.000 0.420 272 V N 4.004 123.805 119.914 -0.188 0.000 2.638 272 V HA 0.408 4.524 4.120 -0.006 0.000 0.306 272 V C -0.466 175.421 176.094 -0.344 0.000 1.052 272 V CA -0.794 61.338 62.300 -0.281 0.000 0.885 272 V CB 1.775 33.363 31.823 -0.392 0.000 0.999 272 V HN 0.657 nan 8.190 nan 0.000 0.424 273 R N 3.214 123.445 120.500 -0.449 0.000 2.360 273 R HA 0.717 5.053 4.340 -0.006 0.000 0.318 273 R C -1.663 174.516 176.300 -0.202 0.000 0.950 273 R CA -0.387 55.522 56.100 -0.320 0.000 0.837 273 R CB 1.818 31.886 30.300 -0.385 0.000 1.165 273 R HN 0.567 nan 8.270 nan 0.000 0.458 274 V N 5.333 125.169 119.914 -0.129 0.000 2.383 274 V HA 0.418 4.534 4.120 -0.006 0.000 0.275 274 V C 0.194 176.299 176.094 0.019 0.000 1.036 274 V CA -0.468 61.800 62.300 -0.054 0.000 0.889 274 V CB 0.554 32.359 31.823 -0.030 0.000 0.985 274 V HN 1.007 nan 8.190 nan 0.000 0.459 275 C N 2.485 121.819 119.300 0.056 0.000 3.321 275 C HA 0.848 5.304 4.460 -0.006 0.000 0.329 275 C C 1.262 176.300 174.990 0.080 0.000 1.394 275 C CA -0.195 58.868 59.018 0.076 0.000 1.291 275 C CB 1.295 29.096 27.740 0.102 0.000 1.606 275 C HN 0.900 nan 8.230 nan 0.000 0.463 276 A N -0.709 122.155 122.820 0.073 0.000 1.968 276 A HA 0.191 4.508 4.320 -0.006 0.000 0.217 276 A C 0.949 178.570 177.584 0.062 0.000 1.169 276 A CA 1.566 53.642 52.037 0.066 0.000 0.638 276 A CB -0.548 18.486 19.000 0.057 0.000 0.812 276 A HN 1.140 nan 8.150 nan 0.000 0.446 277 C N -0.381 118.956 119.300 0.062 0.000 3.003 277 C HA 0.400 4.857 4.460 -0.006 0.000 0.241 277 C C -1.752 173.266 174.990 0.048 0.000 1.224 277 C CA -0.880 58.165 59.018 0.046 0.000 1.560 277 C CB 0.431 28.188 27.740 0.028 0.000 1.768 277 C HN 0.346 nan 8.230 nan 0.000 0.440 278 P HA -0.107 nan 4.420 nan 0.000 0.215 278 P C 1.770 179.032 177.300 -0.064 0.000 1.157 278 P CA 1.864 65.022 63.100 0.096 0.000 0.868 278 P CB 0.206 31.988 31.700 0.137 0.000 0.788 279 G N -0.068 108.698 108.800 -0.057 0.000 2.421 279 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.216 279 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.216 279 G C 1.731 176.546 174.900 -0.143 0.000 1.171 279 G CA 0.824 45.858 45.100 -0.110 0.000 0.775 279 G HN 0.212 nan 8.290 nan 0.000 0.543 280 R N 0.410 120.859 120.500 -0.086 0.000 2.083 280 R HA -0.119 4.218 4.340 -0.006 0.000 0.237 280 R C 1.988 178.220 176.300 -0.114 0.000 1.137 280 R CA 2.054 58.108 56.100 -0.077 0.000 0.951 280 R CB -0.360 29.921 30.300 -0.032 0.000 0.851 280 R HN 0.214 nan 8.270 nan 0.000 0.434 281 D N -0.321 120.013 120.400 -0.112 0.000 2.149 281 D HA -0.138 4.498 4.640 -0.006 0.000 0.201 281 D C 1.923 178.010 176.300 -0.356 0.000 0.972 281 D CA 0.917 54.864 54.000 -0.088 0.000 0.835 281 D CB -0.261 40.602 40.800 0.105 0.000 0.966 281 D HN 0.303 nan 8.370 nan 0.000 0.476 282 R N 0.939 120.929 120.500 -0.850 0.000 2.073 282 R HA -0.051 4.285 4.340 -0.006 0.000 0.234 282 R C 2.111 178.090 176.300 -0.535 0.000 1.134 282 R CA 1.075 56.375 56.100 -1.333 0.000 0.952 282 R CB 0.083 29.606 30.300 -1.295 0.000 0.850 282 R HN 0.064 nan 8.270 nan 0.000 0.433 283 R N -0.484 119.816 120.500 -0.332 0.000 2.096 283 R HA -0.061 4.275 4.340 -0.006 0.000 0.235 283 R C 2.271 178.493 176.300 -0.131 0.000 1.127 283 R CA 1.889 57.877 56.100 -0.188 0.000 0.968 283 R CB -0.335 29.885 30.300 -0.133 0.000 0.861 283 R HN 0.297 nan 8.270 nan 0.000 0.440 284 T N 1.064 115.547 114.554 -0.118 0.000 2.708 284 T HA -0.149 4.197 4.350 -0.006 0.000 0.266 284 T C 1.545 176.222 174.700 -0.039 0.000 1.037 284 T CA 1.442 63.506 62.100 -0.060 0.000 1.146 284 T CB -0.109 68.740 68.868 -0.033 0.000 0.865 284 T HN 0.395 nan 8.240 nan 0.000 0.435 285 E N 0.835 121.015 120.200 -0.033 0.000 2.106 285 E HA -0.118 4.228 4.350 -0.006 0.000 0.192 285 E C 2.334 178.932 176.600 -0.002 0.000 0.984 285 E CA 0.858 57.273 56.400 0.025 0.000 0.806 285 E CB -0.104 29.684 29.700 0.146 0.000 0.750 285 E HN 0.602 nan 8.360 nan 0.000 0.458 286 E N 0.998 121.168 120.200 -0.051 0.000 2.106 286 E HA -0.182 4.164 4.350 -0.006 0.000 0.192 286 E C 1.964 178.541 176.600 -0.039 0.000 0.984 286 E CA 0.847 57.217 56.400 -0.051 0.000 0.806 286 E CB 0.018 29.666 29.700 -0.086 0.000 0.750 286 E HN 0.292 nan 8.360 nan 0.000 0.458 287 E N 0.823 120.998 120.200 -0.043 0.000 2.077 287 E HA -0.163 4.183 4.350 -0.006 0.000 0.193 287 E C 1.639 178.227 176.600 -0.019 0.000 0.989 287 E CA 0.986 57.367 56.400 -0.031 0.000 0.800 287 E CB -0.165 29.515 29.700 -0.032 0.000 0.746 287 E HN 0.287 nan 8.360 nan 0.000 0.452 288 N N 0.387 119.080 118.700 -0.013 0.000 2.519 288 N HA -0.131 4.605 4.740 -0.006 0.000 0.186 288 N C 1.452 176.961 175.510 -0.002 0.000 1.062 288 N CA -0.105 52.943 53.050 -0.004 0.000 0.910 288 N CB 0.059 38.549 38.487 0.005 0.000 0.958 288 N HN 0.016 nan 8.380 nan 0.000 0.445 289 L N 1.230 122.450 121.223 -0.005 0.000 2.141 289 L HA -0.052 4.284 4.340 -0.006 0.000 0.209 289 L C 1.956 178.822 176.870 -0.007 0.000 1.094 289 L CA 1.420 56.257 54.840 -0.005 0.000 0.763 289 L CB -0.216 41.837 42.059 -0.009 0.000 0.908 289 L HN 0.076 nan 8.230 nan 0.000 0.437 290 R N -0.492 120.002 120.500 -0.009 0.000 2.313 290 R HA 0.058 4.395 4.340 -0.006 0.000 0.199 290 R C 0.406 176.702 176.300 -0.007 0.000 0.958 290 R CA 0.221 56.315 56.100 -0.009 0.000 1.047 290 R CB 0.071 30.364 30.300 -0.012 0.000 0.955 290 R HN 0.374 nan 8.270 nan 0.000 0.481 291 K N 0.000 120.397 120.400 -0.005 0.000 2.780 291 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 291 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 291 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543