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_A 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 31.673 31.700 -0.045 0.000 0.726 93 L N -0.085 121.203 121.223 0.109 0.000 2.344 93 L HA 0.738 5.084 4.340 0.010 0.000 0.272 93 L C 0.471 177.482 176.870 0.235 0.000 1.035 93 L CA -0.722 54.202 54.840 0.139 0.000 0.807 93 L CB 1.628 43.749 42.059 0.104 0.000 1.237 93 L HN 0.417 nan 8.230 nan 0.000 0.442 94 S N -0.338 115.455 115.700 0.155 0.000 2.617 94 S HA 0.235 4.710 4.470 0.010 0.000 0.283 94 S C 0.928 175.532 174.600 0.006 0.000 1.189 94 S CA -0.615 57.634 58.200 0.082 0.000 1.036 94 S CB 1.503 64.714 63.200 0.017 0.000 1.014 94 S HN 0.624 nan 8.310 nan 0.000 0.522 95 S N 1.967 117.603 115.700 -0.107 0.000 2.481 95 S HA 0.091 4.567 4.470 0.010 0.000 0.231 95 S C 0.671 175.233 174.600 -0.063 0.000 0.996 95 S CA 0.388 58.538 58.200 -0.083 0.000 0.942 95 S CB -0.295 62.817 63.200 -0.146 0.000 0.768 95 S HN 0.858 nan 8.310 nan 0.000 0.520 96 S N -0.207 115.452 115.700 -0.069 0.000 2.685 96 S HA 0.750 5.226 4.470 0.010 0.000 0.282 96 S C -1.082 173.500 174.600 -0.029 0.000 1.159 96 S CA -0.882 57.288 58.200 -0.048 0.000 0.833 96 S CB 1.761 64.923 63.200 -0.063 0.000 1.151 96 S HN -0.068 nan 8.310 nan 0.000 0.485 97 V N 2.088 121.990 119.914 -0.021 0.000 2.531 97 V HA 0.521 4.647 4.120 0.010 0.000 0.301 97 V C -2.510 173.575 176.094 -0.016 0.000 1.034 97 V CA -1.590 60.704 62.300 -0.011 0.000 0.865 97 V CB 1.158 32.981 31.823 0.001 0.000 0.995 97 V HN 0.884 nan 8.190 nan 0.000 0.424 98 P HA 0.160 nan 4.420 nan 0.000 0.268 98 P C -0.012 177.284 177.300 -0.008 0.000 1.204 98 P CA 0.178 63.269 63.100 -0.015 0.000 0.768 98 P CB 0.544 32.234 31.700 -0.016 0.000 0.842 99 S N 1.584 117.280 115.700 -0.006 0.000 2.560 99 S HA -0.005 4.471 4.470 0.010 0.000 0.284 99 S C 0.891 175.499 174.600 0.013 0.000 1.327 99 S CA -0.030 58.170 58.200 -0.000 0.000 1.055 99 S CB 0.167 63.363 63.200 -0.008 0.000 0.868 99 S HN 0.611 nan 8.310 nan 0.000 0.506 100 Q N 2.325 122.136 119.800 0.018 0.000 2.189 100 Q HA 0.325 4.670 4.340 0.010 0.000 0.223 100 Q C -0.117 175.914 176.000 0.051 0.000 0.828 100 Q CA -0.457 55.364 55.803 0.029 0.000 0.967 100 Q CB -0.030 28.717 28.738 0.015 0.000 1.139 100 Q HN 0.548 nan 8.270 nan 0.000 0.497 101 K N 2.500 122.929 120.400 0.048 0.000 2.491 101 K HA 0.053 4.379 4.320 0.010 0.000 0.279 101 K C -0.569 176.100 176.600 0.115 0.000 1.026 101 K CA 0.380 56.706 56.287 0.066 0.000 1.070 101 K CB 0.553 33.079 32.500 0.044 0.000 0.887 101 K HN 0.108 nan 8.250 nan 0.000 0.481 102 T N 3.783 118.408 114.554 0.119 0.000 2.902 102 T HA -0.029 4.327 4.350 0.010 0.000 0.301 102 T C -0.660 174.177 174.700 0.228 0.000 1.012 102 T CA 0.442 62.631 62.100 0.148 0.000 1.151 102 T CB -0.012 68.917 68.868 0.102 0.000 0.946 102 T HN 0.475 nan 8.240 nan 0.000 0.542 103 Y N 2.455 122.810 120.300 0.092 0.000 2.317 103 Y HA 0.221 4.776 4.550 0.009 0.000 0.329 103 Y C 1.019 177.004 175.900 0.143 0.000 1.101 103 Y CA -0.685 57.472 58.100 0.095 0.000 1.228 103 Y CB 0.811 39.324 38.460 0.088 0.000 1.123 103 Y HN 0.645 nan 8.280 nan 0.000 0.457 104 Q N 4.104 123.806 119.800 -0.164 0.000 2.230 104 Q HA 0.155 4.501 4.340 0.010 0.000 0.202 104 Q C 1.294 177.089 176.000 -0.341 0.000 0.963 104 Q CA 0.910 56.628 55.803 -0.142 0.000 0.866 104 Q CB 0.161 28.856 28.738 -0.072 0.000 0.931 104 Q HN 0.997 nan 8.270 nan 0.000 0.452 105 G N 0.570 108.849 108.800 -0.869 0.000 2.697 105 G HA2 -0.331 3.634 3.960 0.010 0.000 0.240 105 G HA3 -0.331 3.634 3.960 0.010 0.000 0.240 105 G C 0.515 175.200 174.900 -0.359 0.000 1.346 105 G CA -0.022 44.541 45.100 -0.896 0.000 0.887 105 G HN 0.259 nan 8.290 nan 0.000 0.569 106 S N -0.819 114.681 115.700 -0.334 0.000 2.419 106 S HA -0.066 4.409 4.470 0.010 0.000 0.233 106 S C 1.692 175.993 174.600 -0.497 0.000 1.016 106 S CA 2.345 60.279 58.200 -0.444 0.000 0.974 106 S CB -0.226 62.578 63.200 -0.659 0.000 0.786 106 S HN 0.514 nan 8.310 nan 0.000 0.492 107 Y N 0.810 121.063 120.300 -0.078 0.000 2.457 107 Y HA 0.371 4.927 4.550 0.010 0.000 0.263 107 Y C 1.596 177.497 175.900 0.001 0.000 1.164 107 Y CA -0.366 57.705 58.100 -0.048 0.000 1.274 107 Y CB -0.408 37.996 38.460 -0.094 0.000 1.097 107 Y HN 0.253 nan 8.280 nan 0.000 0.523 108 G N 1.146 109.989 108.800 0.072 0.000 2.314 108 G HA2 -0.342 3.624 3.960 0.010 0.000 0.292 108 G HA3 -0.342 3.624 3.960 0.010 0.000 0.292 108 G C -0.242 174.751 174.900 0.155 0.000 1.059 108 G CA -0.216 44.927 45.100 0.072 0.000 0.982 108 G HN 0.305 nan 8.290 nan 0.000 0.505 109 F N 1.325 121.274 119.950 -0.002 0.000 2.472 109 F HA 0.706 5.238 4.527 0.009 0.000 0.364 109 F C 0.689 176.516 175.800 0.045 0.000 1.090 109 F CA -0.868 57.148 58.000 0.027 0.000 1.188 109 F CB 0.494 39.491 39.000 -0.004 0.000 1.105 109 F HN 0.310 nan 8.300 nan 0.000 0.536 110 R N 5.038 125.315 120.500 -0.371 0.000 2.837 110 R HA 0.654 5.000 4.340 0.010 0.000 0.271 110 R C -1.318 174.715 176.300 -0.446 0.000 0.993 110 R CA -1.025 54.830 56.100 -0.409 0.000 0.931 110 R CB 1.993 32.185 30.300 -0.180 0.000 1.206 110 R HN 0.627 nan 8.270 nan 0.000 0.474 111 L N 0.299 121.304 121.223 -0.364 0.000 2.344 111 L HA 0.752 5.098 4.340 0.010 0.000 0.272 111 L C 0.481 177.133 176.870 -0.364 0.000 1.035 111 L CA -0.741 53.899 54.840 -0.333 0.000 0.807 111 L CB 1.851 43.699 42.059 -0.351 0.000 1.237 111 L HN 0.744 nan 8.230 nan 0.000 0.442 112 G N 0.701 109.230 108.800 -0.452 0.000 2.574 112 G HA2 0.771 4.737 3.960 0.010 0.000 0.299 112 G HA3 0.771 4.737 3.960 0.010 0.000 0.299 112 G C -1.638 172.752 174.900 -0.849 0.000 1.298 112 G CA -0.343 44.502 45.100 -0.425 0.000 0.952 112 G HN 0.306 nan 8.290 nan 0.000 0.477 113 F N -0.581 119.186 119.950 -0.305 0.000 2.599 113 F HA 0.518 5.050 4.527 0.008 0.000 0.311 113 F C 0.441 176.104 175.800 -0.228 0.000 1.076 113 F CA -1.008 56.784 58.000 -0.346 0.000 0.937 113 F CB 1.810 40.370 39.000 -0.734 0.000 1.282 113 F HN 0.197 nan 8.300 nan 0.000 0.460 114 L N 1.225 122.455 121.223 0.011 0.000 2.474 114 L HA 0.139 4.484 4.340 0.010 0.000 0.259 114 L C 0.509 177.368 176.870 -0.018 0.000 1.232 114 L CA -0.103 54.680 54.840 -0.094 0.000 0.821 114 L CB 0.257 42.315 42.059 -0.001 0.000 1.108 114 L HN 0.751 nan 8.230 nan 0.000 0.495 115 H N -1.318 117.825 119.070 0.121 0.000 2.538 115 H HA 0.112 4.674 4.556 0.010 0.000 0.286 115 H C 0.399 175.782 175.328 0.091 0.000 1.035 115 H CA -0.571 55.542 56.048 0.109 0.000 1.169 115 H CB 0.131 29.942 29.762 0.080 0.000 1.417 115 H HN 0.528 nan 8.280 nan 0.000 0.567 116 S N 1.062 116.869 115.700 0.177 0.000 2.599 116 S HA -0.012 4.464 4.470 0.010 0.000 0.303 116 S C 1.346 176.008 174.600 0.105 0.000 1.267 116 S CA 0.187 58.463 58.200 0.127 0.000 1.055 116 S CB 0.797 64.067 63.200 0.116 0.000 0.790 116 S HN 0.614 nan 8.310 nan 0.000 0.500 117 G N 1.215 110.057 108.800 0.070 0.000 2.546 117 G HA2 0.419 4.384 3.960 0.010 0.000 0.239 117 G HA3 0.419 4.384 3.960 0.010 0.000 0.239 117 G C 0.498 175.403 174.900 0.008 0.000 1.476 117 G CA 0.084 45.205 45.100 0.035 0.000 1.064 117 G HN 0.817 nan 8.290 nan 0.000 0.561 118 T N -3.377 111.167 114.554 -0.018 0.000 3.355 118 T HA 0.551 4.906 4.350 0.010 0.000 0.276 118 T C 0.458 175.138 174.700 -0.033 0.000 1.003 118 T CA 0.356 62.427 62.100 -0.048 0.000 0.943 118 T CB 0.461 69.275 68.868 -0.090 0.000 1.158 118 T HN 0.762 nan 8.240 nan 0.000 0.513 119 A N 1.709 124.523 122.820 -0.009 0.000 2.990 119 A HA 0.420 4.746 4.320 0.010 0.000 0.282 119 A C 1.434 179.018 177.584 -0.002 0.000 1.688 119 A CA -0.404 51.631 52.037 -0.003 0.000 1.391 119 A CB -0.683 18.322 19.000 0.009 0.000 1.112 119 A HN 0.689 nan 8.150 nan 0.000 0.588 120 K N 0.082 120.473 120.400 -0.014 0.000 3.507 120 K HA -0.396 3.930 4.320 0.010 0.000 0.224 120 K C 2.044 178.648 176.600 0.008 0.000 0.801 120 K CA 2.703 58.983 56.287 -0.011 0.000 0.944 120 K CB -1.226 31.269 32.500 -0.009 0.000 1.578 120 K HN 0.897 nan 8.250 nan 0.000 0.617 121 S N 0.987 116.695 115.700 0.015 0.000 2.447 121 S HA -0.011 4.465 4.470 0.010 0.000 0.233 121 S C 1.090 175.711 174.600 0.036 0.000 1.006 121 S CA 0.631 58.847 58.200 0.025 0.000 0.957 121 S CB -0.207 63.008 63.200 0.024 0.000 0.773 121 S HN 0.296 nan 8.310 nan 0.000 0.507 122 V N 3.713 123.647 119.914 0.034 0.000 2.872 122 V HA -0.017 4.109 4.120 0.010 0.000 0.302 122 V C 1.715 177.849 176.094 0.066 0.000 1.166 122 V CA 1.429 63.758 62.300 0.048 0.000 1.298 122 V CB 0.733 32.582 31.823 0.044 0.000 0.894 122 V HN 0.744 nan 8.190 nan 0.000 0.509 123 T N 2.496 117.097 114.554 0.079 0.000 3.051 123 T HA 0.140 4.496 4.350 0.010 0.000 0.255 123 T C 0.493 175.266 174.700 0.121 0.000 1.085 123 T CA 0.573 62.729 62.100 0.094 0.000 1.109 123 T CB -0.053 68.869 68.868 0.090 0.000 0.921 123 T HN 0.846 nan 8.240 nan 0.000 0.488 124 C N 1.589 120.967 119.300 0.129 0.000 2.716 124 C HA 0.717 5.183 4.460 0.010 0.000 0.366 124 C C -0.830 174.256 174.990 0.159 0.000 1.073 124 C CA -0.273 58.841 59.018 0.159 0.000 1.260 124 C CB 0.600 28.447 27.740 0.178 0.000 1.755 124 C HN 0.520 nan 8.230 nan 0.000 0.475 125 T N 4.414 119.078 114.554 0.183 0.000 2.952 125 T HA 0.590 4.946 4.350 0.010 0.000 0.305 125 T C -1.713 173.129 174.700 0.237 0.000 1.064 125 T CA -0.197 62.008 62.100 0.175 0.000 1.008 125 T CB 1.225 70.150 68.868 0.094 0.000 1.078 125 T HN 0.721 nan 8.240 nan 0.000 0.459 126 Y N 3.239 123.574 120.300 0.059 0.000 2.360 126 Y HA 0.661 5.216 4.550 0.009 0.000 0.337 126 Y C -0.089 175.808 175.900 -0.005 0.000 1.039 126 Y CA -0.674 57.398 58.100 -0.046 0.000 1.109 126 Y CB 1.746 40.067 38.460 -0.232 0.000 1.201 126 Y HN 0.540 nan 8.280 nan 0.000 0.458 127 S N 7.991 123.261 115.700 -0.716 0.000 2.461 127 S HA 0.370 4.846 4.470 0.010 0.000 0.322 127 S C -2.080 171.993 174.600 -0.878 0.000 1.063 127 S CA -1.784 56.095 58.200 -0.536 0.000 1.120 127 S CB 0.870 63.985 63.200 -0.141 0.000 0.968 127 S HN 0.648 nan 8.310 nan 0.000 0.467 128 P HA -0.028 nan 4.420 nan 0.000 0.218 128 P C 1.337 178.549 177.300 -0.146 0.000 1.149 128 P CA 1.075 64.045 63.100 -0.217 0.000 0.817 128 P CB 0.090 31.799 31.700 0.016 0.000 0.785 129 A N -0.602 122.138 122.820 -0.132 0.000 1.902 129 A HA -0.123 4.203 4.320 0.010 0.000 0.217 129 A C 2.029 179.570 177.584 -0.071 0.000 1.181 129 A CA 1.481 53.473 52.037 -0.075 0.000 0.623 129 A CB -1.484 17.480 19.000 -0.061 0.000 0.818 129 A HN 0.173 nan 8.150 nan 0.000 0.443 130 L N -1.492 119.667 121.223 -0.108 0.000 2.585 130 L HA 0.127 4.473 4.340 0.010 0.000 0.226 130 L C 0.719 177.531 176.870 -0.097 0.000 1.113 130 L CA 0.253 55.050 54.840 -0.071 0.000 0.876 130 L CB -0.289 41.763 42.059 -0.012 0.000 1.072 130 L HN 0.493 nan 8.230 nan 0.000 0.468 131 N N 1.975 120.570 118.700 -0.176 0.000 2.705 131 N HA -0.267 4.478 4.740 0.010 0.000 0.255 131 N C -0.224 175.234 175.510 -0.087 0.000 1.008 131 N CA 0.799 53.787 53.050 -0.103 0.000 0.742 131 N CB -0.664 37.874 38.487 0.085 0.000 0.906 131 N HN 0.452 nan 8.380 nan 0.000 0.541 132 K N 0.861 121.067 120.400 -0.323 0.000 2.507 132 K HA 0.355 4.681 4.320 0.010 0.000 0.251 132 K C -0.549 175.906 176.600 -0.243 0.000 0.943 132 K CA -0.794 55.362 56.287 -0.218 0.000 0.794 132 K CB 0.884 33.220 32.500 -0.273 0.000 1.188 132 K HN 0.309 nan 8.250 nan 0.000 0.428 133 M N 4.747 124.289 119.600 -0.097 0.000 2.233 133 M HA 0.403 4.889 4.480 0.010 0.000 0.355 133 M C -1.630 174.535 176.300 -0.224 0.000 1.191 133 M CA -0.298 54.996 55.300 -0.010 0.000 1.101 133 M CB 0.469 33.133 32.600 0.106 0.000 1.592 133 M HN 0.540 nan 8.290 nan 0.000 0.461 134 F N 4.990 124.933 119.950 -0.011 0.000 2.449 134 F HA 0.585 5.119 4.527 0.011 0.000 0.342 134 F C -0.069 175.737 175.800 0.011 0.000 1.127 134 F CA -0.573 57.416 58.000 -0.018 0.000 0.975 134 F CB 1.442 40.429 39.000 -0.022 0.000 1.146 134 F HN 0.815 nan 8.300 nan 0.000 0.444 135 C N 1.045 120.422 119.300 0.129 0.000 3.173 135 C HA 0.698 5.163 4.460 0.010 0.000 0.310 135 C C -0.896 174.157 174.990 0.105 0.000 1.306 135 C CA -1.054 58.038 59.018 0.123 0.000 1.426 135 C CB 1.340 29.154 27.740 0.124 0.000 1.800 135 C HN 0.839 nan 8.230 nan 0.000 0.470 136 Q N 0.761 120.631 119.800 0.117 0.000 2.260 136 Q HA 0.486 4.832 4.340 0.010 0.000 0.238 136 Q C -0.327 175.741 176.000 0.112 0.000 0.948 136 Q CA -0.548 55.316 55.803 0.102 0.000 0.895 136 Q CB 1.589 30.382 28.738 0.093 0.000 1.218 136 Q HN 0.773 nan 8.270 nan 0.000 0.470 137 L N 1.539 122.814 121.223 0.088 0.000 2.540 137 L HA 0.020 4.366 4.340 0.010 0.000 0.276 137 L C 0.476 177.391 176.870 0.076 0.000 1.212 137 L CA 0.958 55.840 54.840 0.071 0.000 0.893 137 L CB 0.113 42.179 42.059 0.012 0.000 1.138 137 L HN 1.020 nan 8.230 nan 0.000 0.491 138 A N 2.583 125.458 122.820 0.092 0.000 3.413 138 A HA -0.195 4.131 4.320 0.010 0.000 0.268 138 A C 0.535 178.180 177.584 0.101 0.000 1.128 138 A CA 1.241 53.327 52.037 0.081 0.000 1.062 138 A CB -1.677 17.350 19.000 0.045 0.000 1.121 138 A HN 0.632 nan 8.150 nan 0.000 0.895 139 K N 1.007 121.483 120.400 0.127 0.000 2.126 139 K HA 0.482 4.807 4.320 0.010 0.000 0.257 139 K C 0.329 177.029 176.600 0.166 0.000 1.007 139 K CA 0.027 56.391 56.287 0.128 0.000 0.928 139 K CB 0.205 32.779 32.500 0.123 0.000 1.013 139 K HN 0.349 nan 8.250 nan 0.000 0.473 140 T N 1.365 116.008 114.554 0.148 0.000 2.853 140 T HA 0.077 4.433 4.350 0.010 0.000 0.298 140 T C -0.022 174.820 174.700 0.236 0.000 0.978 140 T CA 0.007 62.218 62.100 0.185 0.000 1.152 140 T CB -0.220 68.738 68.868 0.151 0.000 0.914 140 T HN 0.404 nan 8.240 nan 0.000 0.539 141 C N 7.438 126.912 119.300 0.290 0.000 2.362 141 C HA 0.391 4.857 4.460 0.010 0.000 0.309 141 C C -2.329 172.810 174.990 0.248 0.000 1.110 141 C CA -1.848 57.358 59.018 0.314 0.000 1.485 141 C CB 0.039 28.062 27.740 0.472 0.000 1.949 141 C HN 0.628 nan 8.230 nan 0.000 0.419 142 P HA 0.329 nan 4.420 nan 0.000 0.276 142 P C -0.647 176.610 177.300 -0.070 0.000 1.235 142 P CA 0.118 63.156 63.100 -0.104 0.000 0.772 142 P CB 0.808 32.462 31.700 -0.078 0.000 0.871 143 V N 4.630 124.460 119.914 -0.140 0.000 2.531 143 V HA 0.275 4.401 4.120 0.010 0.000 0.301 143 V C 0.034 175.978 176.094 -0.250 0.000 1.034 143 V CA -0.589 61.576 62.300 -0.225 0.000 0.865 143 V CB 1.671 33.525 31.823 0.051 0.000 0.995 143 V HN 0.445 nan 8.190 nan 0.000 0.424 144 Q N 4.306 123.905 119.800 -0.335 0.000 2.256 144 Q HA 0.629 4.975 4.340 0.010 0.000 0.254 144 Q C -1.111 174.855 176.000 -0.057 0.000 0.916 144 Q CA -0.408 55.288 55.803 -0.178 0.000 0.932 144 Q CB 1.966 30.687 28.738 -0.027 0.000 1.207 144 Q HN 0.603 nan 8.270 nan 0.000 0.426 145 L N 2.422 123.635 121.223 -0.016 0.000 2.272 145 L HA 0.456 4.802 4.340 0.010 0.000 0.289 145 L C -0.964 175.961 176.870 0.092 0.000 1.032 145 L CA -0.627 54.328 54.840 0.190 0.000 0.810 145 L CB 0.422 42.703 42.059 0.370 0.000 1.205 145 L HN 0.500 nan 8.230 nan 0.000 0.422 146 W N 3.721 125.048 121.300 0.044 0.000 2.573 146 W HA 0.656 5.321 4.660 0.009 0.000 0.326 146 W C -0.429 176.165 176.519 0.124 0.000 1.049 146 W CA -0.683 56.689 57.345 0.045 0.000 1.220 146 W CB 1.965 31.399 29.460 -0.042 0.000 1.373 146 W HN 0.221 nan 8.180 nan 0.000 0.507 147 V N -0.574 119.527 119.914 0.312 0.000 2.925 147 V HA 0.492 4.618 4.120 0.010 0.000 0.311 147 V C 0.027 176.243 176.094 0.205 0.000 1.104 147 V CA -0.839 61.612 62.300 0.252 0.000 0.954 147 V CB 2.391 34.314 31.823 0.167 0.000 1.022 147 V HN 0.529 nan 8.190 nan 0.000 0.427 148 D N 1.757 122.261 120.400 0.173 0.000 2.162 148 D HA 0.073 4.719 4.640 0.010 0.000 0.203 148 D C 1.013 177.387 176.300 0.123 0.000 0.967 148 D CA 1.823 55.903 54.000 0.132 0.000 0.840 148 D CB 0.401 41.256 40.800 0.091 0.000 0.972 148 D HN 0.901 nan 8.370 nan 0.000 0.482 149 S N -1.373 114.421 115.700 0.156 0.000 2.595 149 S HA 0.461 4.936 4.470 0.010 0.000 0.281 149 S C -0.456 174.242 174.600 0.164 0.000 1.117 149 S CA -0.886 57.410 58.200 0.160 0.000 0.873 149 S CB 2.113 65.410 63.200 0.162 0.000 1.108 149 S HN -0.166 nan 8.310 nan 0.000 0.477 150 T N 3.969 118.580 114.554 0.095 0.000 2.779 150 T HA 0.436 4.791 4.350 0.010 0.000 0.296 150 T C -2.379 172.205 174.700 -0.193 0.000 0.938 150 T CA -0.457 61.640 62.100 -0.004 0.000 1.119 150 T CB 0.132 69.031 68.868 0.051 0.000 0.891 150 T HN 0.467 nan 8.240 nan 0.000 0.526 151 P HA 0.287 nan 4.420 nan 0.000 0.272 151 P C -2.485 174.573 177.300 -0.404 0.000 1.230 151 P CA -1.536 60.960 63.100 -1.007 0.000 0.788 151 P CB -0.387 30.613 31.700 -1.167 0.000 0.949 152 P HA 0.139 nan 4.420 nan 0.000 0.269 152 P C -2.269 174.988 177.300 -0.072 0.000 1.215 152 P CA -1.133 61.904 63.100 -0.105 0.000 0.780 152 P CB -1.144 30.524 31.700 -0.054 0.000 0.898 153 P HA -0.021 nan 4.420 nan 0.000 0.264 153 P C 0.872 178.160 177.300 -0.019 0.000 1.183 153 P CA 1.064 64.157 63.100 -0.011 0.000 0.763 153 P CB 0.126 31.820 31.700 -0.010 0.000 0.807 154 G N 1.674 110.466 108.800 -0.013 0.000 2.213 154 G HA2 -0.203 3.762 3.960 0.010 0.000 0.236 154 G HA3 -0.203 3.762 3.960 0.010 0.000 0.236 154 G C 0.317 175.200 174.900 -0.028 0.000 0.991 154 G CA 0.039 45.127 45.100 -0.019 0.000 0.629 154 G HN 0.639 nan 8.290 nan 0.000 0.517 155 T N 2.656 117.185 114.554 -0.043 0.000 2.928 155 T HA 0.478 4.834 4.350 0.010 0.000 0.305 155 T C 0.678 175.364 174.700 -0.023 0.000 1.035 155 T CA 0.389 62.441 62.100 -0.081 0.000 1.145 155 T CB 0.719 69.463 68.868 -0.207 0.000 0.963 155 T HN 0.470 nan 8.240 nan 0.000 0.545 156 R N 1.304 121.775 120.500 -0.048 0.000 2.892 156 R HA 0.706 5.051 4.340 0.010 0.000 0.265 156 R C -1.350 174.928 176.300 -0.035 0.000 1.025 156 R CA -0.962 55.127 56.100 -0.019 0.000 0.982 156 R CB 1.901 32.187 30.300 -0.023 0.000 1.185 156 R HN 0.338 nan 8.270 nan 0.000 0.484 157 V N 1.879 121.795 119.914 0.004 0.000 2.444 157 V HA 0.454 4.580 4.120 0.010 0.000 0.294 157 V C -0.165 175.962 176.094 0.055 0.000 1.022 157 V CA -0.794 61.520 62.300 0.023 0.000 0.850 157 V CB 1.597 33.473 31.823 0.089 0.000 0.992 157 V HN 0.612 nan 8.190 nan 0.000 0.426 158 R N 3.186 123.721 120.500 0.058 0.000 2.637 158 R HA 0.854 5.200 4.340 0.010 0.000 0.291 158 R C -0.733 175.621 176.300 0.090 0.000 0.963 158 R CA -0.393 55.745 56.100 0.064 0.000 0.901 158 R CB 1.913 32.233 30.300 0.033 0.000 1.160 158 R HN 0.825 nan 8.270 nan 0.000 0.457 159 A N 4.858 127.723 122.820 0.075 0.000 2.355 159 A HA 0.634 4.960 4.320 0.010 0.000 0.317 159 A C -1.094 176.475 177.584 -0.025 0.000 1.094 159 A CA -0.769 51.257 52.037 -0.019 0.000 0.764 159 A CB 1.548 20.433 19.000 -0.192 0.000 1.230 159 A HN 0.802 nan 8.150 nan 0.000 0.448 160 M N 2.475 122.040 119.600 -0.059 0.000 2.433 160 M HA 0.689 5.175 4.480 0.010 0.000 0.290 160 M C -0.955 175.287 176.300 -0.096 0.000 1.173 160 M CA -0.483 54.789 55.300 -0.047 0.000 0.905 160 M CB 2.005 34.591 32.600 -0.024 0.000 1.692 160 M HN 0.940 nan 8.290 nan 0.000 0.462 161 A N 4.764 127.525 122.820 -0.099 0.000 2.312 161 A HA 0.878 5.204 4.320 0.010 0.000 0.328 161 A C -0.841 176.632 177.584 -0.184 0.000 1.158 161 A CA -0.751 51.200 52.037 -0.143 0.000 0.821 161 A CB 0.568 19.492 19.000 -0.127 0.000 1.170 161 A HN 0.936 nan 8.150 nan 0.000 0.490 162 I N -2.112 118.338 120.570 -0.200 0.000 2.969 162 I HA 0.620 4.796 4.170 0.010 0.000 0.307 162 I C -1.291 174.690 176.117 -0.227 0.000 1.149 162 I CA -1.160 60.019 61.300 -0.202 0.000 1.008 162 I CB 1.502 39.455 38.000 -0.078 0.000 1.232 162 I HN 0.552 nan 8.210 nan 0.000 0.435 163 Y N 2.573 122.871 120.300 -0.004 0.000 2.511 163 Y HA 0.112 4.666 4.550 0.007 0.000 0.332 163 Y C 1.519 177.430 175.900 0.018 0.000 1.177 163 Y CA 0.130 58.239 58.100 0.014 0.000 1.422 163 Y CB 0.648 39.145 38.460 0.063 0.000 1.271 163 Y HN 0.647 nan 8.280 nan 0.000 0.550 164 K N 1.615 122.121 120.400 0.176 0.000 2.116 164 K HA -0.074 4.252 4.320 0.010 0.000 0.203 164 K C -0.126 176.533 176.600 0.098 0.000 1.052 164 K CA 0.662 57.005 56.287 0.092 0.000 0.952 164 K CB 0.131 32.662 32.500 0.053 0.000 0.729 164 K HN 0.743 nan 8.250 nan 0.000 0.446 165 Q N 0.982 120.866 119.800 0.139 0.000 2.311 165 Q HA -0.017 4.328 4.340 0.010 0.000 0.272 165 Q C 1.086 177.111 176.000 0.041 0.000 1.012 165 Q CA 0.010 55.864 55.803 0.085 0.000 0.891 165 Q CB 1.433 30.245 28.738 0.123 0.000 1.201 165 Q HN 0.324 nan 8.270 nan 0.000 0.391 166 S N 2.146 117.841 115.700 -0.008 0.000 2.383 166 S HA -0.275 4.201 4.470 0.010 0.000 0.229 166 S C 1.629 176.190 174.600 -0.064 0.000 1.030 166 S CA 1.490 59.678 58.200 -0.020 0.000 1.002 166 S CB -0.144 63.041 63.200 -0.025 0.000 0.829 166 S HN 0.798 nan 8.310 nan 0.000 0.467 167 Q N 0.866 120.562 119.800 -0.173 0.000 2.369 167 Q HA -0.121 4.225 4.340 0.010 0.000 0.206 167 Q C 0.940 176.761 176.000 -0.299 0.000 0.963 167 Q CA 1.308 56.953 55.803 -0.263 0.000 0.894 167 Q CB -0.690 27.835 28.738 -0.355 0.000 0.965 167 Q HN 0.761 nan 8.270 nan 0.000 0.475 168 H N -0.332 118.723 119.070 -0.025 0.000 2.586 168 H HA 0.300 4.863 4.556 0.010 0.000 0.273 168 H C 1.670 177.056 175.328 0.097 0.000 0.997 168 H CA 0.006 56.025 56.048 -0.049 0.000 1.177 168 H CB 0.205 29.826 29.762 -0.234 0.000 1.471 168 H HN 0.223 nan 8.280 nan 0.000 0.538 169 M N 0.664 120.365 119.600 0.167 0.000 2.202 169 M HA -0.135 4.351 4.480 0.010 0.000 0.262 169 M C 2.099 178.478 176.300 0.132 0.000 1.063 169 M CA 2.128 57.519 55.300 0.153 0.000 1.097 169 M CB -0.253 32.392 32.600 0.075 0.000 1.382 169 M HN 0.218 nan 8.290 nan 0.000 0.413 170 T N -2.690 111.927 114.554 0.105 0.000 3.088 170 T HA -0.006 4.350 4.350 0.010 0.000 0.259 170 T C 0.576 175.346 174.700 0.117 0.000 1.122 170 T CA 0.082 62.232 62.100 0.084 0.000 1.095 170 T CB -0.280 68.622 68.868 0.057 0.000 0.930 170 T HN 0.401 nan 8.240 nan 0.000 0.508 171 E N 1.793 122.101 120.200 0.180 0.000 2.223 171 E HA 0.323 4.679 4.350 0.010 0.000 0.282 171 E C -0.657 176.077 176.600 0.222 0.000 1.046 171 E CA -0.583 55.937 56.400 0.201 0.000 0.857 171 E CB 0.899 30.716 29.700 0.195 0.000 1.055 171 E HN 0.093 nan 8.360 nan 0.000 0.409 172 V N 5.128 125.106 119.914 0.107 0.000 2.540 172 V HA -0.048 4.078 4.120 0.010 0.000 0.297 172 V C 0.241 176.308 176.094 -0.044 0.000 1.024 172 V CA -0.174 62.116 62.300 -0.017 0.000 1.105 172 V CB 0.953 32.723 31.823 -0.089 0.000 0.938 172 V HN 0.478 nan 8.190 nan 0.000 0.482 173 V N 7.718 127.505 119.914 -0.212 0.000 2.470 173 V HA 0.399 4.524 4.120 0.010 0.000 0.276 173 V C 0.474 176.456 176.094 -0.186 0.000 1.040 173 V CA -0.028 62.094 62.300 -0.296 0.000 1.008 173 V CB 0.184 31.723 31.823 -0.473 0.000 0.990 173 V HN 1.082 nan 8.190 nan 0.000 0.477 174 R N 3.844 124.310 120.500 -0.056 0.000 2.781 174 R HA 0.670 5.016 4.340 0.010 0.000 0.269 174 R C -0.747 175.606 176.300 0.088 0.000 1.025 174 R CA -1.212 54.901 56.100 0.022 0.000 0.914 174 R CB 1.676 31.988 30.300 0.019 0.000 1.236 174 R HN 0.415 nan 8.270 nan 0.000 0.465 175 R N 0.277 120.850 120.500 0.122 0.000 2.694 175 R HA 0.167 4.513 4.340 0.010 0.000 0.268 175 R C 0.423 176.802 176.300 0.132 0.000 1.061 175 R CA -0.059 56.118 56.100 0.129 0.000 1.133 175 R CB 0.376 30.751 30.300 0.126 0.000 1.020 175 R HN 0.795 nan 8.270 nan 0.000 0.475 176 C N 1.019 120.417 119.300 0.164 0.000 2.639 176 C HA 0.250 4.716 4.460 0.010 0.000 0.360 176 C C -1.220 173.837 174.990 0.112 0.000 1.351 176 C CA -1.566 57.536 59.018 0.140 0.000 2.408 176 C CB 0.463 28.303 27.740 0.167 0.000 2.517 176 C HN 0.594 nan 8.230 nan 0.000 0.696 177 P HA -0.128 nan 4.420 nan 0.000 0.217 177 P C 1.439 178.774 177.300 0.059 0.000 1.150 177 P CA 2.079 65.218 63.100 0.063 0.000 0.832 177 P CB -0.293 31.440 31.700 0.054 0.000 0.787 178 H N -0.903 118.144 119.070 -0.038 0.000 2.299 178 H HA -0.129 4.436 4.556 0.015 0.000 0.302 178 H C 1.842 177.109 175.328 -0.101 0.000 1.078 178 H CA 1.972 57.955 56.048 -0.108 0.000 1.323 178 H CB -0.914 28.720 29.762 -0.213 0.000 1.381 178 H HN 0.210 nan 8.280 nan 0.000 0.498 179 H N -0.609 118.349 119.070 -0.188 0.000 2.462 179 H HA -0.020 4.538 4.556 0.004 0.000 0.292 179 H C 2.214 177.459 175.328 -0.137 0.000 1.049 179 H CA 0.974 56.882 56.048 -0.233 0.000 1.334 179 H CB 0.201 29.937 29.762 -0.043 0.000 1.404 179 H HN 0.542 nan 8.280 nan 0.000 0.544 180 E N 0.881 121.103 120.200 0.036 0.000 2.110 180 E HA -0.171 4.185 4.350 0.010 0.000 0.193 180 E C 1.839 178.427 176.600 -0.021 0.000 0.988 180 E CA 0.887 57.301 56.400 0.023 0.000 0.804 180 E CB 0.195 29.920 29.700 0.041 0.000 0.745 180 E HN 0.420 nan 8.360 nan 0.000 0.458 181 R N -0.168 120.296 120.500 -0.059 0.000 2.189 181 R HA 0.083 4.429 4.340 0.010 0.000 0.203 181 R C 1.288 177.540 176.300 -0.079 0.000 1.012 181 R CA 0.424 56.492 56.100 -0.054 0.000 1.015 181 R CB -0.072 30.209 30.300 -0.032 0.000 0.938 181 R HN 0.290 nan 8.270 nan 0.000 0.472 182 C N 0.140 119.346 119.300 -0.155 0.000 2.705 182 C HA 0.238 4.704 4.460 0.010 0.000 0.382 182 C C 0.882 175.839 174.990 -0.057 0.000 1.322 182 C CA -0.888 58.052 59.018 -0.131 0.000 2.290 182 C CB 0.875 28.481 27.740 -0.224 0.000 2.650 182 C HN 0.190 nan 8.230 nan 0.000 0.695 183 S N 1.844 117.526 115.700 -0.030 0.000 3.700 183 S HA 0.212 4.688 4.470 0.010 0.000 0.192 183 S C 0.282 174.875 174.600 -0.012 0.000 1.430 183 S CA -0.026 58.163 58.200 -0.019 0.000 0.999 183 S CB -0.459 62.735 63.200 -0.010 0.000 1.411 183 S HN 0.944 nan 8.310 nan 0.000 0.491 184 D N -0.393 119.998 120.400 -0.014 0.000 2.503 184 D HA 0.015 4.660 4.640 0.010 0.000 0.218 184 D C 0.404 176.690 176.300 -0.023 0.000 1.183 184 D CA -0.322 53.674 54.000 -0.007 0.000 0.827 184 D CB -0.371 40.435 40.800 0.009 0.000 1.034 184 D HN 0.317 nan 8.370 nan 0.000 0.510 185 S N 0.781 116.458 115.700 -0.039 0.000 2.560 185 S HA 0.087 4.563 4.470 0.010 0.000 0.284 185 S C 0.705 175.275 174.600 -0.051 0.000 1.327 185 S CA -0.172 57.990 58.200 -0.063 0.000 1.055 185 S CB 1.085 64.237 63.200 -0.079 0.000 0.868 185 S HN 0.243 nan 8.310 nan 0.000 0.506 186 D N 0.303 120.668 120.400 -0.059 0.000 2.325 186 D HA 0.209 4.855 4.640 0.010 0.000 0.225 186 D C 1.363 177.640 176.300 -0.038 0.000 1.096 186 D CA 0.302 54.280 54.000 -0.037 0.000 0.844 186 D CB -0.691 40.096 40.800 -0.021 0.000 0.925 186 D HN 1.028 nan 8.370 nan 0.000 0.513 187 G N 0.113 108.880 108.800 -0.054 0.000 2.225 187 G HA2 -0.315 3.650 3.960 0.010 0.000 0.254 187 G HA3 -0.315 3.650 3.960 0.010 0.000 0.254 187 G C 0.843 175.711 174.900 -0.054 0.000 0.988 187 G CA 0.473 45.545 45.100 -0.047 0.000 0.625 187 G HN 0.429 nan 8.290 nan 0.000 0.527 188 L N -0.010 121.174 121.223 -0.064 0.000 2.526 188 L HA 0.621 4.967 4.340 0.010 0.000 0.210 188 L C 1.734 178.481 176.870 -0.204 0.000 1.048 188 L CA 0.715 55.532 54.840 -0.039 0.000 0.852 188 L CB 0.091 42.191 42.059 0.067 0.000 1.128 188 L HN 0.393 nan 8.230 nan 0.000 0.482 189 A N 0.943 123.519 122.820 -0.406 0.000 2.301 189 A HA 0.552 4.877 4.320 0.010 0.000 0.298 189 A C -2.359 174.848 177.584 -0.629 0.000 1.185 189 A CA -1.264 50.172 52.037 -1.002 0.000 0.830 189 A CB -0.190 18.289 19.000 -0.868 0.000 1.112 189 A HN -0.081 nan 8.150 nan 0.000 0.508 190 P HA 0.163 nan 4.420 nan 0.000 0.269 190 P C -1.997 175.171 177.300 -0.221 0.000 1.209 190 P CA -1.018 61.864 63.100 -0.363 0.000 0.776 190 P CB 0.137 31.629 31.700 -0.347 0.000 0.876 191 P HA -0.152 nan 4.420 nan 0.000 0.220 191 P C 1.038 178.339 177.300 0.001 0.000 1.148 191 P CA 1.393 64.460 63.100 -0.055 0.000 0.803 191 P CB -0.180 31.498 31.700 -0.036 0.000 0.782 192 Q N -1.994 117.824 119.800 0.030 0.000 2.360 192 Q HA 0.003 4.349 4.340 0.010 0.000 0.202 192 Q C 0.265 176.335 176.000 0.116 0.000 0.915 192 Q CA 0.208 56.063 55.803 0.086 0.000 0.943 192 Q CB -0.492 28.315 28.738 0.114 0.000 1.064 192 Q HN 0.423 nan 8.270 nan 0.000 0.511 193 H N 1.271 120.283 119.070 -0.096 0.000 2.819 193 H HA 0.035 4.584 4.556 -0.013 0.000 0.303 193 H C 0.791 176.154 175.328 0.059 0.000 1.058 193 H CA -0.314 55.724 56.048 -0.016 0.000 1.471 193 H CB 1.879 31.574 29.762 -0.112 0.000 1.480 193 H HN 0.123 nan 8.280 nan 0.000 0.517 194 L N 5.310 126.632 121.223 0.166 0.000 2.017 194 L HA -0.012 4.333 4.340 0.010 0.000 0.208 194 L C 0.553 177.473 176.870 0.084 0.000 1.073 194 L CA 1.733 56.643 54.840 0.117 0.000 0.745 194 L CB 0.093 42.211 42.059 0.098 0.000 0.894 194 L HN 0.487 nan 8.230 nan 0.000 0.432 195 I N 0.697 121.317 120.570 0.084 0.000 2.336 195 I HA 0.294 4.470 4.170 0.010 0.000 0.292 195 I C -0.044 176.188 176.117 0.191 0.000 0.991 195 I CA -0.431 60.849 61.300 -0.034 0.000 1.227 195 I CB 1.087 39.001 38.000 -0.144 0.000 1.366 195 I HN 0.103 nan 8.210 nan 0.000 0.466 196 R N 4.306 124.901 120.500 0.157 0.000 2.832 196 R HA 0.760 5.106 4.340 0.010 0.000 0.271 196 R C -1.208 175.223 176.300 0.217 0.000 0.996 196 R CA -0.979 55.298 56.100 0.295 0.000 0.977 196 R CB 2.655 33.068 30.300 0.188 0.000 1.168 196 R HN 0.301 nan 8.270 nan 0.000 0.482 197 V N 1.926 121.931 119.914 0.152 0.000 2.435 197 V HA 0.187 4.313 4.120 0.010 0.000 0.290 197 V C -0.111 175.990 176.094 0.011 0.000 1.030 197 V CA -0.650 61.633 62.300 -0.028 0.000 0.881 197 V CB 1.470 33.201 31.823 -0.154 0.000 0.983 197 V HN 0.803 nan 8.190 nan 0.000 0.445 198 E N 3.114 123.309 120.200 -0.007 0.000 2.214 198 E HA 0.646 5.001 4.350 0.010 0.000 0.274 198 E C 0.609 177.187 176.600 -0.036 0.000 0.977 198 E CA -0.226 56.174 56.400 -0.001 0.000 0.827 198 E CB 1.589 31.295 29.700 0.008 0.000 1.130 198 E HN 1.004 nan 8.360 nan 0.000 0.394 199 G N 2.443 111.218 108.800 -0.041 0.000 2.225 199 G HA2 -0.258 3.708 3.960 0.010 0.000 0.264 199 G HA3 -0.258 3.708 3.960 0.010 0.000 0.264 199 G C -0.547 174.320 174.900 -0.055 0.000 1.060 199 G CA 0.220 45.284 45.100 -0.060 0.000 0.833 199 G HN 0.632 nan 8.290 nan 0.000 0.498 200 N N -0.350 118.323 118.700 -0.046 0.000 2.558 200 N HA 0.307 5.053 4.740 0.010 0.000 0.285 200 N C 1.218 176.705 175.510 -0.040 0.000 1.112 200 N CA -0.694 52.324 53.050 -0.054 0.000 0.857 200 N CB 1.146 39.587 38.487 -0.076 0.000 1.376 200 N HN 0.020 nan 8.380 nan 0.000 0.526 201 L N 2.081 123.282 121.223 -0.037 0.000 2.275 201 L HA 0.027 4.372 4.340 0.010 0.000 0.215 201 L C 1.628 178.481 176.870 -0.028 0.000 1.119 201 L CA 0.873 55.698 54.840 -0.026 0.000 0.790 201 L CB 0.094 42.137 42.059 -0.027 0.000 0.919 201 L HN 0.335 nan 8.230 nan 0.000 0.443 202 R N -0.532 119.942 120.500 -0.043 0.000 2.356 202 R HA 0.131 4.476 4.340 0.010 0.000 0.234 202 R C 0.254 176.515 176.300 -0.065 0.000 0.929 202 R CA -0.196 55.876 56.100 -0.047 0.000 1.084 202 R CB 0.168 30.437 30.300 -0.050 0.000 1.105 202 R HN 0.060 nan 8.270 nan 0.000 0.515 203 V N 1.945 121.814 119.914 -0.075 0.000 2.655 203 V HA -0.015 4.111 4.120 0.010 0.000 0.300 203 V C -0.051 175.951 176.094 -0.152 0.000 1.044 203 V CA 0.376 62.588 62.300 -0.147 0.000 1.095 203 V CB 0.907 32.633 31.823 -0.162 0.000 0.952 203 V HN 0.267 nan 8.190 nan 0.000 0.485 204 E N 4.859 124.918 120.200 -0.235 0.000 2.238 204 E HA 0.433 4.789 4.350 0.010 0.000 0.267 204 E C -1.872 174.521 176.600 -0.346 0.000 0.887 204 E CA -0.548 55.750 56.400 -0.171 0.000 0.769 204 E CB 2.271 31.924 29.700 -0.079 0.000 1.187 204 E HN 0.720 nan 8.360 nan 0.000 0.416 205 Y N 1.585 121.837 120.300 -0.079 0.000 2.335 205 Y HA 0.362 4.925 4.550 0.021 0.000 0.338 205 Y C -0.423 175.462 175.900 -0.025 0.000 0.977 205 Y CA -0.925 57.100 58.100 -0.125 0.000 1.114 205 Y CB 1.181 39.374 38.460 -0.444 0.000 1.182 205 Y HN 0.333 nan 8.280 nan 0.000 0.463 206 L N 4.029 125.393 121.223 0.235 0.000 2.329 206 L HA 0.534 4.880 4.340 0.010 0.000 0.279 206 L C -1.022 176.034 176.870 0.311 0.000 1.014 206 L CA -0.404 54.562 54.840 0.209 0.000 0.814 206 L CB 1.503 43.642 42.059 0.134 0.000 1.257 206 L HN 0.555 nan 8.230 nan 0.000 0.424 207 D N 3.577 124.126 120.400 0.248 0.000 2.464 207 D HA 0.124 4.770 4.640 0.010 0.000 0.243 207 D C -0.964 175.466 176.300 0.216 0.000 1.104 207 D CA -0.266 53.899 54.000 0.275 0.000 0.883 207 D CB 0.710 41.658 40.800 0.247 0.000 1.050 207 D HN 0.599 nan 8.370 nan 0.000 0.524 208 D N 2.489 123.007 120.400 0.196 0.000 2.434 208 D HA -0.025 4.621 4.640 0.010 0.000 0.252 208 D C 1.092 177.493 176.300 0.169 0.000 1.185 208 D CA 0.022 54.102 54.000 0.133 0.000 0.886 208 D CB 0.909 41.753 40.800 0.073 0.000 1.148 208 D HN 0.327 nan 8.370 nan 0.000 0.483 209 R N 2.830 123.411 120.500 0.135 0.000 2.148 209 R HA -0.042 4.303 4.340 0.010 0.000 0.227 209 R C 1.456 177.830 176.300 0.125 0.000 1.103 209 R CA 0.871 57.079 56.100 0.180 0.000 0.983 209 R CB 0.076 30.448 30.300 0.120 0.000 0.874 209 R HN 0.414 nan 8.270 nan 0.000 0.451 210 N N -0.985 117.682 118.700 -0.055 0.000 2.436 210 N HA -0.050 4.696 4.740 0.010 0.000 0.178 210 N C 1.542 176.697 175.510 -0.593 0.000 1.026 210 N CA 1.736 54.643 53.050 -0.239 0.000 0.880 210 N CB 0.064 38.471 38.487 -0.133 0.000 1.061 210 N HN 0.325 nan 8.380 nan 0.000 0.434 211 T N -2.624 111.675 114.554 -0.425 0.000 3.037 211 T HA 0.132 4.488 4.350 0.010 0.000 0.251 211 T C 0.312 174.786 174.700 -0.377 0.000 1.079 211 T CA -0.009 61.832 62.100 -0.432 0.000 1.067 211 T CB -0.063 68.703 68.868 -0.170 0.000 0.948 211 T HN 0.038 nan 8.240 nan 0.000 0.496 212 F N 0.148 120.107 119.950 0.016 0.000 2.794 212 F HA -0.146 4.395 4.527 0.023 0.000 0.335 212 F C 0.430 176.214 175.800 -0.027 0.000 0.653 212 F CA -0.427 57.581 58.000 0.013 0.000 1.266 212 F CB -2.188 36.810 39.000 -0.002 0.000 1.666 212 F HN 0.253 nan 8.300 nan 0.000 0.314 213 R N 1.024 121.583 120.500 0.099 0.000 2.490 213 R HA 0.344 4.690 4.340 0.010 0.000 0.280 213 R C 0.319 176.677 176.300 0.096 0.000 1.077 213 R CA -0.212 55.894 56.100 0.011 0.000 1.065 213 R CB 0.271 30.570 30.300 -0.002 0.000 1.003 213 R HN 0.449 nan 8.270 nan 0.000 0.470 214 H N -0.178 118.852 119.070 -0.067 0.000 2.481 214 H HA 0.323 4.882 4.556 0.005 0.000 0.339 214 H C 0.183 175.504 175.328 -0.012 0.000 1.131 214 H CA -0.488 55.470 56.048 -0.149 0.000 1.301 214 H CB 1.456 30.868 29.762 -0.583 0.000 1.476 214 H HN 0.684 nan 8.280 nan 0.000 0.529 215 S N 1.284 117.147 115.700 0.272 0.000 2.588 215 S HA 0.444 4.920 4.470 0.010 0.000 0.269 215 S C -1.432 173.296 174.600 0.213 0.000 1.157 215 S CA -0.955 57.362 58.200 0.194 0.000 0.824 215 S CB 1.808 65.070 63.200 0.103 0.000 1.126 215 S HN 0.422 nan 8.310 nan 0.000 0.464 216 V N 1.411 121.378 119.914 0.087 0.000 2.588 216 V HA 0.841 4.967 4.120 0.010 0.000 0.304 216 V C -1.432 174.615 176.094 -0.079 0.000 1.042 216 V CA -0.442 61.779 62.300 -0.131 0.000 0.877 216 V CB 1.427 33.139 31.823 -0.185 0.000 0.996 216 V HN 1.005 nan 8.190 nan 0.000 0.425 217 V N 6.655 126.474 119.914 -0.157 0.000 2.709 217 V HA 0.748 4.874 4.120 0.010 0.000 0.308 217 V C -0.334 175.697 176.094 -0.106 0.000 1.062 217 V CA -0.428 61.827 62.300 -0.075 0.000 0.901 217 V CB 1.875 33.668 31.823 -0.049 0.000 1.003 217 V HN 1.004 nan 8.190 nan 0.000 0.425 218 V N 2.079 121.956 119.914 -0.062 0.000 3.040 218 V HA 0.801 4.927 4.120 0.010 0.000 0.312 218 V C -2.960 173.110 176.094 -0.040 0.000 1.115 218 V CA -2.994 59.263 62.300 -0.071 0.000 0.998 218 V CB 2.166 33.934 31.823 -0.091 0.000 1.042 218 V HN 0.664 nan 8.190 nan 0.000 0.433 219 P HA 0.186 nan 4.420 nan 0.000 0.271 219 P C -1.192 176.097 177.300 -0.018 0.000 1.216 219 P CA 0.212 63.296 63.100 -0.026 0.000 0.776 219 P CB 0.018 31.692 31.700 -0.044 0.000 0.881 220 Y N 3.120 123.361 120.300 -0.099 0.000 2.425 220 Y HA 0.127 4.683 4.550 0.009 0.000 0.331 220 Y C 0.215 176.054 175.900 -0.102 0.000 1.157 220 Y CA 0.439 58.472 58.100 -0.111 0.000 1.372 220 Y CB 0.544 38.916 38.460 -0.147 0.000 1.253 220 Y HN 0.339 nan 8.280 nan 0.000 0.536 221 E N 8.616 128.263 120.200 -0.922 0.000 2.199 221 E HA 0.272 4.628 4.350 0.010 0.000 0.265 221 E C -2.694 173.299 176.600 -1.012 0.000 0.882 221 E CA -2.169 53.806 56.400 -0.708 0.000 0.759 221 E CB 1.551 31.021 29.700 -0.384 0.000 1.148 221 E HN 0.500 nan 8.360 nan 0.000 0.412 222 P HA 0.097 nan 4.420 nan 0.000 0.269 222 P C -2.463 174.673 177.300 -0.274 0.000 1.217 222 P CA -1.152 61.761 63.100 -0.312 0.000 0.783 222 P CB -0.518 31.144 31.700 -0.062 0.000 0.898 223 P HA 0.087 nan 4.420 nan 0.000 0.268 223 P C 0.045 177.255 177.300 -0.150 0.000 1.208 223 P CA 0.288 63.272 63.100 -0.194 0.000 0.777 223 P CB 0.186 31.771 31.700 -0.192 0.000 0.875 224 E N 1.294 121.410 120.200 -0.139 0.000 2.437 224 E HA 0.048 4.404 4.350 0.010 0.000 0.263 224 E C -0.571 175.977 176.600 -0.085 0.000 1.030 224 E CA 0.014 56.352 56.400 -0.103 0.000 0.934 224 E CB 0.148 29.793 29.700 -0.091 0.000 0.943 224 E HN 0.098 nan 8.360 nan 0.000 0.444 225 V N 3.822 123.696 119.914 -0.065 0.000 2.617 225 V HA 0.253 4.379 4.120 0.010 0.000 0.304 225 V C 1.597 177.663 176.094 -0.047 0.000 1.040 225 V CA 1.124 63.394 62.300 -0.050 0.000 1.149 225 V CB 0.020 31.821 31.823 -0.038 0.000 0.914 225 V HN 0.979 nan 8.190 nan 0.000 0.487 226 G N 3.076 111.850 108.800 -0.043 0.000 2.194 226 G HA2 -0.224 3.741 3.960 0.010 0.000 0.236 226 G HA3 -0.224 3.741 3.960 0.010 0.000 0.236 226 G C 0.281 175.150 174.900 -0.051 0.000 0.987 226 G CA 0.231 45.309 45.100 -0.037 0.000 0.635 226 G HN 1.103 nan 8.290 nan 0.000 0.520 227 S N -0.701 114.951 115.700 -0.080 0.000 2.578 227 S HA 0.635 5.111 4.470 0.010 0.000 0.301 227 S C 0.299 174.799 174.600 -0.165 0.000 1.091 227 S CA 0.065 58.192 58.200 -0.122 0.000 1.032 227 S CB 1.717 64.830 63.200 -0.145 0.000 1.064 227 S HN 0.059 nan 8.310 nan 0.000 0.508 228 D N 0.582 120.826 120.400 -0.259 0.000 2.379 228 D HA 0.240 4.886 4.640 0.010 0.000 0.208 228 D C 0.209 176.091 176.300 -0.697 0.000 1.065 228 D CA 0.379 54.167 54.000 -0.354 0.000 0.848 228 D CB 0.286 40.929 40.800 -0.261 0.000 0.949 228 D HN 0.628 nan 8.370 nan 0.000 0.509 229 C N -2.265 116.605 119.300 -0.716 0.000 3.241 229 C HA 0.782 5.247 4.460 0.010 0.000 0.312 229 C C -0.287 174.430 174.990 -0.455 0.000 1.350 229 C CA -0.790 57.728 59.018 -0.834 0.000 1.415 229 C CB 1.463 28.253 27.740 -1.584 0.000 1.770 229 C HN -0.023 nan 8.230 nan 0.000 0.466 230 T N 2.227 116.575 114.554 -0.344 0.000 2.771 230 T HA 0.600 4.956 4.350 0.010 0.000 0.281 230 T C -0.083 174.485 174.700 -0.220 0.000 0.982 230 T CA 0.102 62.049 62.100 -0.254 0.000 0.978 230 T CB 1.242 69.956 68.868 -0.257 0.000 0.930 230 T HN 0.861 nan 8.240 nan 0.000 0.447 231 T N 4.289 118.714 114.554 -0.215 0.000 2.795 231 T HA 0.566 4.922 4.350 0.010 0.000 0.282 231 T C 0.098 174.620 174.700 -0.298 0.000 0.980 231 T CA -0.474 61.469 62.100 -0.261 0.000 1.012 231 T CB 0.434 69.140 68.868 -0.269 0.000 0.936 231 T HN 0.405 nan 8.240 nan 0.000 0.457 232 I N 2.698 123.060 120.570 -0.347 0.000 2.493 232 I HA 0.355 4.530 4.170 0.010 0.000 0.298 232 I C -0.429 175.328 176.117 -0.601 0.000 0.998 232 I CA -0.983 60.074 61.300 -0.404 0.000 1.137 232 I CB 1.519 39.285 38.000 -0.390 0.000 1.310 232 I HN 0.653 nan 8.210 nan 0.000 0.445 233 H N 4.891 123.758 119.070 -0.339 0.000 2.638 233 H HA 0.411 4.972 4.556 0.009 0.000 0.303 233 H C -1.253 173.914 175.328 -0.269 0.000 1.034 233 H CA -0.289 55.639 56.048 -0.200 0.000 1.225 233 H CB 0.561 30.263 29.762 -0.100 0.000 1.394 233 H HN 0.303 nan 8.280 nan 0.000 0.477 234 Y N 1.330 121.701 120.300 0.118 0.000 2.376 234 Y HA 0.305 4.859 4.550 0.007 0.000 0.325 234 Y C 0.438 176.374 175.900 0.061 0.000 1.199 234 Y CA -0.568 57.557 58.100 0.042 0.000 1.206 234 Y CB 1.145 39.600 38.460 -0.009 0.000 1.229 234 Y HN 0.590 nan 8.280 nan 0.000 0.480 235 N N 0.634 119.417 118.700 0.138 0.000 2.284 235 N HA 0.368 5.114 4.740 0.010 0.000 0.300 235 N C -1.997 173.499 175.510 -0.023 0.000 1.047 235 N CA -0.824 52.300 53.050 0.123 0.000 0.821 235 N CB 1.524 40.071 38.487 0.101 0.000 1.337 235 N HN 0.420 nan 8.380 nan 0.000 0.482 236 Y N 1.521 121.900 120.300 0.132 0.000 2.331 236 Y HA 0.301 4.857 4.550 0.010 0.000 0.338 236 Y C 0.655 176.573 175.900 0.031 0.000 0.992 236 Y CA -0.747 57.405 58.100 0.086 0.000 1.121 236 Y CB 1.304 39.809 38.460 0.076 0.000 1.184 236 Y HN 0.442 nan 8.280 nan 0.000 0.469 237 M N 1.814 121.482 119.600 0.113 0.000 2.383 237 M HA 0.218 4.704 4.480 0.010 0.000 0.247 237 M C -0.655 175.557 176.300 -0.146 0.000 1.117 237 M CA 0.128 55.421 55.300 -0.011 0.000 0.995 237 M CB -0.629 31.969 32.600 -0.003 0.000 1.480 237 M HN 0.509 nan 8.290 nan 0.000 0.485 238 C N -0.004 119.265 119.300 -0.052 0.000 2.994 238 C HA 0.449 4.915 4.460 0.010 0.000 0.304 238 C C 0.295 175.296 174.990 0.018 0.000 1.273 238 C CA -1.261 57.708 59.018 -0.082 0.000 1.537 238 C CB 1.913 29.698 27.740 0.075 0.000 2.001 238 C HN 0.442 nan 8.230 nan 0.000 0.471 239 N N 0.444 119.176 118.700 0.054 0.000 2.503 239 N HA 0.161 4.906 4.740 0.010 0.000 0.267 239 N C 0.864 176.418 175.510 0.074 0.000 1.214 239 N CA -0.191 52.902 53.050 0.072 0.000 0.959 239 N CB 0.750 39.295 38.487 0.097 0.000 1.142 239 N HN 0.617 nan 8.380 nan 0.000 0.455 240 S N -0.094 115.634 115.700 0.046 0.000 2.419 240 S HA -0.160 4.316 4.470 0.010 0.000 0.235 240 S C 1.687 176.322 174.600 0.059 0.000 1.019 240 S CA 1.255 59.481 58.200 0.044 0.000 0.982 240 S CB -0.252 62.956 63.200 0.012 0.000 0.789 240 S HN 0.749 nan 8.310 nan 0.000 0.490 241 S N -0.373 115.364 115.700 0.062 0.000 2.603 241 S HA 0.107 4.583 4.470 0.010 0.000 0.220 241 S C 0.626 175.268 174.600 0.068 0.000 0.967 241 S CA -0.366 57.868 58.200 0.056 0.000 0.920 241 S CB -0.798 62.434 63.200 0.053 0.000 0.773 241 S HN 0.383 nan 8.310 nan 0.000 0.529 242 C N 4.728 124.088 119.300 0.101 0.000 2.592 242 C HA 0.276 4.742 4.460 0.010 0.000 0.408 242 C C 1.092 176.132 174.990 0.083 0.000 1.436 242 C CA -0.771 58.321 59.018 0.125 0.000 1.595 242 C CB -1.439 26.425 27.740 0.206 0.000 2.487 242 C HN 0.765 nan 8.230 nan 0.000 0.610 243 M N 3.904 123.538 119.600 0.057 0.000 2.238 243 M HA 0.461 4.947 4.480 0.010 0.000 0.347 243 M C 1.076 177.400 176.300 0.041 0.000 1.173 243 M CA 1.257 56.576 55.300 0.032 0.000 1.147 243 M CB 0.220 32.828 32.600 0.013 0.000 1.547 243 M HN 0.946 nan 8.290 nan 0.000 0.455 244 G N 1.886 110.703 108.800 0.027 0.000 2.184 244 G HA2 -0.207 3.759 3.960 0.010 0.000 0.264 244 G HA3 -0.207 3.759 3.960 0.010 0.000 0.264 244 G C 0.181 175.114 174.900 0.056 0.000 0.975 244 G CA 0.296 45.416 45.100 0.034 0.000 0.642 244 G HN 1.300 nan 8.290 nan 0.000 0.536 245 G N -1.109 107.735 108.800 0.073 0.000 3.387 245 G HA2 0.547 4.513 3.960 0.010 0.000 0.194 245 G HA3 0.547 4.513 3.960 0.010 0.000 0.194 245 G C 1.284 176.260 174.900 0.127 0.000 1.417 245 G CA 0.353 45.519 45.100 0.109 0.000 0.777 245 G HN 0.232 nan 8.290 nan 0.000 0.721 246 M N 0.314 120.012 119.600 0.163 0.000 2.279 246 M HA 0.030 4.516 4.480 0.010 0.000 0.264 246 M C 1.053 177.393 176.300 0.067 0.000 1.062 246 M CA 0.846 56.282 55.300 0.227 0.000 1.099 246 M CB -0.362 32.364 32.600 0.209 0.000 1.394 246 M HN 0.611 nan 8.290 nan 0.000 0.426 247 N N 1.458 120.179 118.700 0.036 0.000 2.714 247 N HA -0.241 4.505 4.740 0.010 0.000 0.252 247 N C -0.671 174.819 175.510 -0.034 0.000 1.014 247 N CA 0.393 53.434 53.050 -0.015 0.000 0.735 247 N CB -0.310 38.138 38.487 -0.065 0.000 0.924 247 N HN 0.504 nan 8.380 nan 0.000 0.540 248 R N -2.861 117.640 120.500 0.003 0.000 3.963 248 R HA -0.199 4.147 4.340 0.010 0.000 0.394 248 R C -0.564 175.731 176.300 -0.007 0.000 1.131 248 R CA 1.500 57.602 56.100 0.003 0.000 1.059 248 R CB -1.450 28.851 30.300 0.001 0.000 1.614 248 R HN 0.463 nan 8.270 nan 0.000 0.546 249 R N 1.396 121.885 120.500 -0.020 0.000 2.297 249 R HA 0.295 4.640 4.340 0.010 0.000 0.308 249 R C -2.281 174.086 176.300 0.111 0.000 1.029 249 R CA -1.928 54.167 56.100 -0.008 0.000 0.929 249 R CB 0.644 30.802 30.300 -0.238 0.000 1.046 249 R HN -0.144 nan 8.270 nan 0.000 0.461 250 P HA 0.054 nan 4.420 nan 0.000 0.269 250 P C -0.486 176.869 177.300 0.092 0.000 1.209 250 P CA -0.039 63.090 63.100 0.049 0.000 0.776 250 P CB 0.507 32.218 31.700 0.019 0.000 0.876 251 I N -1.215 119.346 120.570 -0.015 0.000 3.002 251 I HA 0.594 4.770 4.170 0.010 0.000 0.310 251 I C -1.025 175.020 176.117 -0.120 0.000 1.087 251 I CA -1.416 59.837 61.300 -0.079 0.000 1.017 251 I CB 1.777 39.674 38.000 -0.172 0.000 1.226 251 I HN 0.026 nan 8.210 nan 0.000 0.443 252 L N 2.013 123.153 121.223 -0.140 0.000 2.334 252 L HA 0.555 4.901 4.340 0.010 0.000 0.276 252 L C -0.315 176.394 176.870 -0.268 0.000 1.014 252 L CA -0.622 54.103 54.840 -0.191 0.000 0.815 252 L CB 2.022 44.005 42.059 -0.127 0.000 1.268 252 L HN 0.649 nan 8.230 nan 0.000 0.428 253 T N 3.399 117.661 114.554 -0.488 0.000 2.767 253 T HA 0.545 4.901 4.350 0.010 0.000 0.284 253 T C -0.053 174.370 174.700 -0.462 0.000 0.973 253 T CA -0.211 61.570 62.100 -0.531 0.000 0.996 253 T CB 0.765 69.149 68.868 -0.807 0.000 0.927 253 T HN 0.260 nan 8.240 nan 0.000 0.456 254 I N 4.579 125.015 120.570 -0.223 0.000 2.321 254 I HA 0.354 4.529 4.170 0.010 0.000 0.291 254 I C -0.324 175.787 176.117 -0.010 0.000 0.998 254 I CA -0.819 60.431 61.300 -0.084 0.000 1.227 254 I CB 1.042 39.021 38.000 -0.034 0.000 1.368 254 I HN 0.340 nan 8.210 nan 0.000 0.466 255 I N 5.985 126.619 120.570 0.106 0.000 2.312 255 I HA 0.270 4.446 4.170 0.010 0.000 0.290 255 I C 0.390 176.675 176.117 0.280 0.000 1.008 255 I CA -0.262 61.167 61.300 0.215 0.000 1.226 255 I CB 1.242 39.461 38.000 0.365 0.000 1.371 255 I HN 0.539 nan 8.210 nan 0.000 0.468 256 T N 4.222 118.873 114.554 0.162 0.000 2.829 256 T HA 0.610 4.966 4.350 0.010 0.000 0.280 256 T C -0.520 174.134 174.700 -0.076 0.000 0.999 256 T CA -0.783 61.375 62.100 0.097 0.000 0.983 256 T CB 2.231 71.140 68.868 0.068 0.000 0.968 256 T HN 0.248 nan 8.240 nan 0.000 0.446 257 L N 3.300 124.360 121.223 -0.272 0.000 2.265 257 L HA 0.502 4.848 4.340 0.010 0.000 0.288 257 L C 0.103 176.867 176.870 -0.176 0.000 1.058 257 L CA 0.026 54.620 54.840 -0.410 0.000 0.809 257 L CB 0.323 41.906 42.059 -0.792 0.000 1.179 257 L HN 0.923 nan 8.230 nan 0.000 0.429 258 E N 2.049 122.170 120.200 -0.131 0.000 2.343 258 E HA 0.491 4.847 4.350 0.010 0.000 0.270 258 E C -1.390 175.170 176.600 -0.066 0.000 0.895 258 E CA -1.011 55.352 56.400 -0.061 0.000 0.767 258 E CB 1.580 31.264 29.700 -0.027 0.000 1.248 258 E HN 0.546 nan 8.360 nan 0.000 0.440 259 D N 0.862 121.242 120.400 -0.033 0.000 2.414 259 D HA -0.026 4.620 4.640 0.010 0.000 0.259 259 D C 1.106 177.392 176.300 -0.023 0.000 1.269 259 D CA 0.008 53.989 54.000 -0.031 0.000 1.028 259 D CB 0.596 41.394 40.800 -0.004 0.000 1.093 259 D HN 0.440 nan 8.370 nan 0.000 0.545 260 S N -1.213 114.475 115.700 -0.019 0.000 2.447 260 S HA -0.121 4.355 4.470 0.010 0.000 0.233 260 S C 1.589 176.184 174.600 -0.008 0.000 1.006 260 S CA 0.789 58.980 58.200 -0.014 0.000 0.957 260 S CB -0.567 62.626 63.200 -0.012 0.000 0.773 260 S HN 0.371 nan 8.310 nan 0.000 0.507 261 S N 0.347 116.045 115.700 -0.004 0.000 2.558 261 S HA 0.448 4.924 4.470 0.010 0.000 0.217 261 S C 1.457 176.057 174.600 -0.001 0.000 0.975 261 S CA 0.404 58.603 58.200 -0.001 0.000 0.912 261 S CB 0.098 63.299 63.200 0.002 0.000 0.776 261 S HN 1.064 nan 8.310 nan 0.000 0.526 262 G N 2.006 110.804 108.800 -0.003 0.000 2.176 262 G HA2 -0.202 3.763 3.960 0.010 0.000 0.232 262 G HA3 -0.202 3.763 3.960 0.010 0.000 0.232 262 G C -0.201 174.700 174.900 0.002 0.000 0.986 262 G CA -0.550 44.549 45.100 -0.002 0.000 0.643 262 G HN 0.432 nan 8.290 nan 0.000 0.522 263 N N 0.248 118.951 118.700 0.005 0.000 2.479 263 N HA 0.322 5.068 4.740 0.010 0.000 0.257 263 N C 0.273 175.798 175.510 0.025 0.000 1.232 263 N CA -0.189 52.869 53.050 0.013 0.000 0.920 263 N CB 1.474 39.971 38.487 0.017 0.000 1.105 263 N HN 0.357 nan 8.380 nan 0.000 0.444 264 L N 2.292 123.538 121.223 0.038 0.000 2.410 264 L HA 0.101 4.447 4.340 0.010 0.000 0.273 264 L C 0.750 177.710 176.870 0.149 0.000 1.144 264 L CA 0.380 55.266 54.840 0.077 0.000 0.863 264 L CB 0.221 42.318 42.059 0.063 0.000 1.140 264 L HN 0.539 nan 8.230 nan 0.000 0.463 265 L N 4.531 125.835 121.223 0.134 0.000 2.537 265 L HA 0.513 4.859 4.340 0.010 0.000 0.224 265 L C 0.879 177.844 176.870 0.158 0.000 1.065 265 L CA 0.327 55.262 54.840 0.159 0.000 0.860 265 L CB 0.102 42.192 42.059 0.052 0.000 1.086 265 L HN 0.803 nan 8.230 nan 0.000 0.482 266 G N 0.035 108.928 108.800 0.154 0.000 2.579 266 G HA2 0.537 4.503 3.960 0.010 0.000 0.292 266 G HA3 0.537 4.503 3.960 0.010 0.000 0.292 266 G C -1.913 173.198 174.900 0.351 0.000 1.484 266 G CA -0.542 44.681 45.100 0.205 0.000 0.813 266 G HN -0.079 nan 8.290 nan 0.000 0.515 267 R N 0.221 121.015 120.500 0.490 0.000 2.566 267 R HA 0.596 4.942 4.340 0.010 0.000 0.271 267 R C -1.425 175.078 176.300 0.338 0.000 1.071 267 R CA -0.685 55.664 56.100 0.415 0.000 0.915 267 R CB 1.646 32.118 30.300 0.287 0.000 1.228 267 R HN 0.653 nan 8.270 nan 0.000 0.449 268 N N -0.097 118.778 118.700 0.292 0.000 2.647 268 N HA 0.545 5.291 4.740 0.010 0.000 0.266 268 N C -1.955 173.665 175.510 0.184 0.000 1.373 268 N CA -0.578 52.567 53.050 0.159 0.000 0.807 268 N CB 2.371 40.853 38.487 -0.009 0.000 1.513 268 N HN 0.654 nan 8.380 nan 0.000 0.505 269 S N -0.419 115.398 115.700 0.195 0.000 2.588 269 S HA 0.831 5.307 4.470 0.010 0.000 0.269 269 S C -1.729 173.045 174.600 0.289 0.000 1.157 269 S CA -0.943 57.336 58.200 0.131 0.000 0.824 269 S CB 1.039 64.254 63.200 0.025 0.000 1.126 269 S HN 0.530 nan 8.310 nan 0.000 0.464 270 F N -1.198 118.817 119.950 0.110 0.000 2.631 270 F HA 0.771 5.305 4.527 0.011 0.000 0.308 270 F C -0.547 175.258 175.800 0.007 0.000 1.097 270 F CA -1.056 56.995 58.000 0.085 0.000 0.952 270 F CB 0.986 40.075 39.000 0.149 0.000 1.307 270 F HN 0.805 nan 8.300 nan 0.000 0.450 271 E N 1.106 121.358 120.200 0.087 0.000 2.373 271 E HA 0.605 4.960 4.350 0.010 0.000 0.263 271 E C -1.504 175.055 176.600 -0.067 0.000 1.073 271 E CA -0.626 55.738 56.400 -0.060 0.000 0.894 271 E CB 1.490 31.138 29.700 -0.086 0.000 1.008 271 E HN 0.603 nan 8.360 nan 0.000 0.420 272 V N 4.144 123.942 119.914 -0.193 0.000 2.638 272 V HA 0.396 4.522 4.120 0.010 0.000 0.306 272 V C -0.451 175.438 176.094 -0.342 0.000 1.052 272 V CA -0.778 61.351 62.300 -0.284 0.000 0.885 272 V CB 1.770 33.354 31.823 -0.398 0.000 0.999 272 V HN 0.650 nan 8.190 nan 0.000 0.424 273 R N 3.267 123.500 120.500 -0.446 0.000 2.360 273 R HA 0.720 5.066 4.340 0.010 0.000 0.318 273 R C -1.654 174.531 176.300 -0.190 0.000 0.950 273 R CA -0.390 55.525 56.100 -0.310 0.000 0.837 273 R CB 1.806 31.890 30.300 -0.360 0.000 1.165 273 R HN 0.563 nan 8.270 nan 0.000 0.458 274 V N 5.429 125.271 119.914 -0.120 0.000 2.370 274 V HA 0.409 4.534 4.120 0.010 0.000 0.279 274 V C 0.163 176.272 176.094 0.024 0.000 1.029 274 V CA -0.491 61.780 62.300 -0.048 0.000 0.870 274 V CB 0.540 32.346 31.823 -0.028 0.000 0.984 274 V HN 1.002 nan 8.190 nan 0.000 0.451 275 C N 2.512 121.848 119.300 0.061 0.000 3.321 275 C HA 0.862 5.328 4.460 0.010 0.000 0.329 275 C C 1.311 176.350 174.990 0.082 0.000 1.394 275 C CA -0.175 58.891 59.018 0.079 0.000 1.291 275 C CB 1.326 29.128 27.740 0.104 0.000 1.606 275 C HN 0.884 nan 8.230 nan 0.000 0.463 276 A N -0.669 122.195 122.820 0.074 0.000 1.968 276 A HA 0.179 4.505 4.320 0.010 0.000 0.217 276 A C 0.944 178.565 177.584 0.061 0.000 1.169 276 A CA 1.574 53.651 52.037 0.066 0.000 0.638 276 A CB -0.594 18.441 19.000 0.058 0.000 0.812 276 A HN 1.141 nan 8.150 nan 0.000 0.446 277 C N -0.394 118.942 119.300 0.060 0.000 2.816 277 C HA 0.410 4.876 4.460 0.010 0.000 0.255 277 C C -1.742 173.274 174.990 0.044 0.000 1.141 277 C CA -0.923 58.121 59.018 0.043 0.000 1.554 277 C CB 0.424 28.179 27.740 0.026 0.000 1.778 277 C HN 0.341 nan 8.230 nan 0.000 0.429 278 P HA -0.108 nan 4.420 nan 0.000 0.215 278 P C 1.785 179.039 177.300 -0.077 0.000 1.157 278 P CA 1.881 65.032 63.100 0.085 0.000 0.868 278 P CB 0.198 31.975 31.700 0.129 0.000 0.788 279 G N -0.125 108.636 108.800 -0.064 0.000 2.421 279 G HA2 -0.281 3.685 3.960 0.010 0.000 0.216 279 G HA3 -0.281 3.685 3.960 0.010 0.000 0.216 279 G C 1.733 176.545 174.900 -0.147 0.000 1.171 279 G CA 0.779 45.810 45.100 -0.115 0.000 0.775 279 G HN 0.211 nan 8.290 nan 0.000 0.543 280 R N 0.398 120.844 120.500 -0.090 0.000 2.083 280 R HA -0.112 4.233 4.340 0.010 0.000 0.237 280 R C 1.969 178.198 176.300 -0.118 0.000 1.137 280 R CA 2.015 58.067 56.100 -0.080 0.000 0.951 280 R CB -0.346 29.933 30.300 -0.034 0.000 0.851 280 R HN 0.206 nan 8.270 nan 0.000 0.434 281 D N -0.308 120.021 120.400 -0.118 0.000 2.183 281 D HA -0.136 4.510 4.640 0.010 0.000 0.203 281 D C 1.918 177.997 176.300 -0.367 0.000 0.969 281 D CA 0.882 54.824 54.000 -0.096 0.000 0.842 281 D CB -0.250 40.608 40.800 0.096 0.000 0.957 281 D HN 0.301 nan 8.370 nan 0.000 0.484 282 R N 0.943 120.922 120.500 -0.868 0.000 2.073 282 R HA -0.049 4.297 4.340 0.010 0.000 0.234 282 R C 2.107 178.089 176.300 -0.530 0.000 1.134 282 R CA 1.038 56.331 56.100 -1.344 0.000 0.952 282 R CB 0.091 29.612 30.300 -1.298 0.000 0.850 282 R HN 0.064 nan 8.270 nan 0.000 0.433 283 R N -0.466 119.835 120.500 -0.332 0.000 2.096 283 R HA -0.066 4.280 4.340 0.010 0.000 0.235 283 R C 2.289 178.511 176.300 -0.130 0.000 1.127 283 R CA 1.946 57.935 56.100 -0.187 0.000 0.968 283 R CB -0.386 29.835 30.300 -0.132 0.000 0.861 283 R HN 0.291 nan 8.270 nan 0.000 0.440 284 T N 1.086 115.570 114.554 -0.117 0.000 2.684 284 T HA -0.151 4.205 4.350 0.010 0.000 0.267 284 T C 1.545 176.223 174.700 -0.036 0.000 1.036 284 T CA 1.458 63.523 62.100 -0.059 0.000 1.148 284 T CB -0.113 68.735 68.868 -0.033 0.000 0.863 284 T HN 0.398 nan 8.240 nan 0.000 0.436 285 E N 0.774 120.956 120.200 -0.029 0.000 2.150 285 E HA -0.108 4.247 4.350 0.010 0.000 0.193 285 E C 2.316 178.918 176.600 0.003 0.000 0.985 285 E CA 0.803 57.222 56.400 0.030 0.000 0.814 285 E CB -0.087 29.706 29.700 0.154 0.000 0.752 285 E HN 0.603 nan 8.360 nan 0.000 0.466 286 E N 1.034 121.208 120.200 -0.044 0.000 2.072 286 E HA -0.177 4.179 4.350 0.010 0.000 0.191 286 E C 1.947 178.526 176.600 -0.036 0.000 0.985 286 E CA 0.836 57.208 56.400 -0.046 0.000 0.801 286 E CB 0.031 29.683 29.700 -0.080 0.000 0.750 286 E HN 0.283 nan 8.360 nan 0.000 0.452 287 E N 0.800 120.976 120.200 -0.040 0.000 2.077 287 E HA -0.164 4.192 4.350 0.010 0.000 0.193 287 E C 1.594 178.183 176.600 -0.017 0.000 0.989 287 E CA 0.985 57.368 56.400 -0.029 0.000 0.800 287 E CB -0.163 29.519 29.700 -0.031 0.000 0.746 287 E HN 0.284 nan 8.360 nan 0.000 0.452 288 N N 0.340 119.033 118.700 -0.011 0.000 2.520 288 N HA -0.113 4.632 4.740 0.010 0.000 0.185 288 N C 1.392 176.901 175.510 -0.001 0.000 1.068 288 N CA -0.160 52.888 53.050 -0.003 0.000 0.911 288 N CB 0.086 38.576 38.487 0.005 0.000 0.961 288 N HN 0.015 nan 8.380 nan 0.000 0.446 289 L N 1.191 122.412 121.223 -0.004 0.000 2.141 289 L HA -0.044 4.302 4.340 0.010 0.000 0.209 289 L C 1.957 178.824 176.870 -0.006 0.000 1.094 289 L CA 1.407 56.245 54.840 -0.004 0.000 0.763 289 L CB -0.214 41.840 42.059 -0.008 0.000 0.908 289 L HN 0.076 nan 8.230 nan 0.000 0.437 290 R N -0.524 119.971 120.500 -0.009 0.000 2.313 290 R HA 0.068 4.414 4.340 0.010 0.000 0.199 290 R C 0.403 176.699 176.300 -0.006 0.000 0.958 290 R CA 0.210 56.304 56.100 -0.008 0.000 1.047 290 R CB 0.105 30.399 30.300 -0.011 0.000 0.955 290 R HN 0.369 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 4.326 4.320 0.010 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