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 2afy_1_X DATA FIRST_RESID 86 DATA SEQUENCE LAHSKMVPIP AGVFTMGTDD PQIKQDGEAP ARRVTIDAFY MDAYEVSNTE DATA SEQUENCE FEKFVNSTGY LTEAEKFGDS FVFEGMLXXX XXXXXXXXXA AAPWWLPVKG DATA SEQUENCE ANWRHPEGPD STILHRPDHP VLHVSWNDAV AYcTWAGKRL PTEAEWEYSc DATA SEQUENCE RGGLHNRLFP WGNKLQPKGQ HYANIWQGEF PVTNTGEDGF QGTAPVDAFP DATA SEQUENCE PNGYGLYNIV GNAWEWTSDW WTVHHSVEET LNPKGPPSGK DRVKKGGSYM DATA SEQUENCE XHRSYSYRYR cAARSQNTPD SSASNLGFRc AADRLP 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 86 L HA 0.000 nan 4.340 nan 0.000 0.249 86 L C 0.000 176.692 176.870 -0.297 0.000 1.165 86 L CA 0.000 54.573 54.840 -0.445 0.000 0.813 86 L CB 0.000 41.693 42.059 -0.611 0.000 0.961 87 A N 0.141 122.816 122.820 -0.241 0.000 3.253 87 A HA 0.517 4.835 4.320 -0.003 0.000 0.290 87 A C 0.476 178.149 177.584 0.148 0.000 0.950 87 A CA 0.203 52.231 52.037 -0.015 0.000 0.986 87 A CB -0.706 18.334 19.000 0.066 0.000 1.104 87 A HN 1.198 nan 8.150 nan 0.000 0.481 88 H N 0.398 119.469 119.070 0.002 0.000 2.556 88 H HA -0.009 4.545 4.556 -0.003 0.000 0.268 88 H C 1.596 177.043 175.328 0.197 0.000 0.996 88 H CA 0.730 56.759 56.048 -0.032 0.000 1.157 88 H CB 0.482 30.114 29.762 -0.217 0.000 1.355 88 H HN 0.657 nan 8.280 nan 0.000 0.597 89 S N 0.302 116.173 115.700 0.286 0.000 2.593 89 S HA 0.032 4.500 4.470 -0.003 0.000 0.236 89 S C 0.541 175.256 174.600 0.191 0.000 0.991 89 S CA -0.845 57.501 58.200 0.244 0.000 0.963 89 S CB -0.010 63.311 63.200 0.201 0.000 0.865 89 S HN 0.333 nan 8.310 nan 0.000 0.488 90 K N 1.455 121.986 120.400 0.219 0.000 2.355 90 K HA 0.380 4.698 4.320 -0.003 0.000 0.270 90 K C -0.298 176.350 176.600 0.081 0.000 1.003 90 K CA -0.222 56.144 56.287 0.131 0.000 0.957 90 K CB 0.380 32.965 32.500 0.142 0.000 0.939 90 K HN 0.217 nan 8.250 nan 0.000 0.482 91 M N 2.428 122.061 119.600 0.055 0.000 2.644 91 M HA 0.341 4.819 4.480 -0.003 0.000 0.316 91 M C -0.544 175.799 176.300 0.072 0.000 1.200 91 M CA -1.397 53.940 55.300 0.062 0.000 0.944 91 M CB 2.132 34.791 32.600 0.099 0.000 1.691 91 M HN 0.624 nan 8.290 nan 0.000 0.471 92 V N -0.675 119.257 119.914 0.031 0.000 2.715 92 V HA 0.746 4.864 4.120 -0.003 0.000 0.310 92 V C -2.821 173.187 176.094 -0.144 0.000 1.054 92 V CA -2.261 60.024 62.300 -0.025 0.000 0.928 92 V CB 1.460 33.223 31.823 -0.099 0.000 1.007 92 V HN 0.656 nan 8.190 nan 0.000 0.437 93 P HA 0.400 nan 4.420 nan 0.000 0.287 93 P C -0.793 176.108 177.300 -0.664 0.000 1.294 93 P CA -0.109 62.584 63.100 -0.679 0.000 0.776 93 P CB 0.899 32.298 31.700 -0.501 0.000 0.889 94 I N 6.379 126.416 120.570 -0.888 0.000 2.325 94 I HA 0.248 4.417 4.170 -0.003 0.000 0.291 94 I C -1.775 173.964 176.117 -0.631 0.000 1.019 94 I CA -2.881 57.840 61.300 -0.965 0.000 1.302 94 I CB 0.796 38.056 38.000 -1.234 0.000 1.401 94 I HN 0.162 nan 8.210 nan 0.000 0.485 95 P HA 0.169 nan 4.420 nan 0.000 0.274 95 P C -0.403 176.904 177.300 0.012 0.000 1.231 95 P CA -0.442 62.523 63.100 -0.225 0.000 0.790 95 P CB 0.920 32.514 31.700 -0.178 0.000 0.951 96 A N 1.797 124.635 122.820 0.030 0.000 2.531 96 A HA 0.499 4.818 4.320 -0.003 0.000 0.236 96 A C 0.792 178.441 177.584 0.109 0.000 1.062 96 A CA 1.031 53.112 52.037 0.074 0.000 0.760 96 A CB -0.932 18.088 19.000 0.033 0.000 0.995 96 A HN 0.809 nan 8.150 nan 0.000 0.501 97 G N -0.690 108.137 108.800 0.046 0.000 2.506 97 G HA2 0.536 4.494 3.960 -0.003 0.000 0.292 97 G HA3 0.536 4.494 3.960 -0.003 0.000 0.292 97 G C -1.583 173.278 174.900 -0.066 0.000 1.425 97 G CA -0.253 44.882 45.100 0.060 0.000 0.788 97 G HN 1.154 nan 8.290 nan 0.000 0.490 98 V N 0.673 120.610 119.914 0.038 0.000 2.495 98 V HA 0.831 4.950 4.120 -0.003 0.000 0.298 98 V C -0.466 175.749 176.094 0.202 0.000 1.031 98 V CA -0.548 61.783 62.300 0.052 0.000 0.871 98 V CB 0.827 32.663 31.823 0.021 0.000 0.988 98 V HN 1.031 nan 8.190 nan 0.000 0.432 99 F N 1.156 121.083 119.950 -0.039 0.000 2.664 99 F HA 0.775 5.300 4.527 -0.003 0.000 0.317 99 F C -0.326 175.520 175.800 0.077 0.000 1.108 99 F CA -1.009 57.047 58.000 0.093 0.000 0.957 99 F CB 1.541 40.677 39.000 0.227 0.000 1.365 99 F HN 0.266 nan 8.300 nan 0.000 0.475 100 T N 3.850 118.382 114.554 -0.037 0.000 2.727 100 T HA 0.371 4.719 4.350 -0.003 0.000 0.298 100 T C -0.266 174.213 174.700 -0.369 0.000 0.942 100 T CA -0.261 61.707 62.100 -0.220 0.000 0.997 100 T CB 0.260 69.141 68.868 0.021 0.000 0.917 100 T HN 0.737 nan 8.240 nan 0.000 0.487 101 M N 3.475 122.672 119.600 -0.671 0.000 2.274 101 M HA 0.525 5.004 4.480 -0.003 0.000 0.344 101 M C 0.777 176.969 176.300 -0.180 0.000 1.161 101 M CA 0.741 55.827 55.300 -0.358 0.000 1.126 101 M CB 0.272 32.616 32.600 -0.428 0.000 1.522 101 M HN 0.883 nan 8.290 nan 0.000 0.461 102 G N 1.910 110.660 108.800 -0.083 0.000 2.645 102 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.239 102 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.239 102 G C -0.561 174.282 174.900 -0.096 0.000 1.331 102 G CA -0.152 44.888 45.100 -0.099 0.000 0.890 102 G HN 1.012 nan 8.290 nan 0.000 0.572 103 T N -1.645 112.853 114.554 -0.092 0.000 3.012 103 T HA 0.539 4.887 4.350 -0.003 0.000 0.330 103 T C -0.360 174.296 174.700 -0.074 0.000 1.321 103 T CA 0.431 62.472 62.100 -0.097 0.000 1.067 103 T CB 1.606 70.403 68.868 -0.119 0.000 1.235 103 T HN 0.451 nan 8.240 nan 0.000 0.479 104 D N 2.053 122.413 120.400 -0.068 0.000 2.340 104 D HA 0.146 4.784 4.640 -0.003 0.000 0.220 104 D C 0.016 176.288 176.300 -0.047 0.000 1.039 104 D CA 0.316 54.287 54.000 -0.048 0.000 0.866 104 D CB 0.429 41.206 40.800 -0.039 0.000 0.913 104 D HN 0.519 nan 8.370 nan 0.000 0.523 105 D N 1.018 121.381 120.400 -0.061 0.000 2.795 105 D HA 0.133 4.771 4.640 -0.003 0.000 0.335 105 D C -2.498 173.763 176.300 -0.065 0.000 1.262 105 D CA -2.069 51.898 54.000 -0.055 0.000 0.885 105 D CB 0.828 41.592 40.800 -0.060 0.000 1.047 105 D HN -0.046 nan 8.370 nan 0.000 0.500 106 P HA 0.040 nan 4.420 nan 0.000 0.268 106 P C 0.393 177.665 177.300 -0.047 0.000 1.204 106 P CA -0.057 63.008 63.100 -0.060 0.000 0.768 106 P CB 1.336 33.013 31.700 -0.038 0.000 0.842 107 Q N 1.681 121.438 119.800 -0.071 0.000 2.391 107 Q HA 0.218 4.557 4.340 -0.003 0.000 0.211 107 Q C 0.654 176.657 176.000 0.004 0.000 0.908 107 Q CA 0.826 56.616 55.803 -0.023 0.000 0.920 107 Q CB 0.418 29.114 28.738 -0.069 0.000 1.056 107 Q HN 0.565 nan 8.270 nan 0.000 0.523 108 I N 1.143 121.700 120.570 -0.021 0.000 2.595 108 I HA 0.187 4.355 4.170 -0.003 0.000 0.275 108 I C 0.728 176.853 176.117 0.014 0.000 1.092 108 I CA -0.247 61.059 61.300 0.011 0.000 1.145 108 I CB 1.266 39.276 38.000 0.017 0.000 1.276 108 I HN -0.171 nan 8.210 nan 0.000 0.497 109 K N 2.353 122.760 120.400 0.012 0.000 2.097 109 K HA -0.214 4.104 4.320 -0.003 0.000 0.206 109 K C 1.870 178.474 176.600 0.008 0.000 1.049 109 K CA 1.322 57.611 56.287 0.003 0.000 0.933 109 K CB 0.061 32.562 32.500 0.002 0.000 0.717 109 K HN 0.548 nan 8.250 nan 0.000 0.442 110 Q N 0.977 120.793 119.800 0.027 0.000 2.234 110 Q HA -0.193 4.146 4.340 -0.003 0.000 0.206 110 Q C 0.541 176.592 176.000 0.085 0.000 0.980 110 Q CA 1.469 57.297 55.803 0.041 0.000 0.869 110 Q CB 0.154 28.923 28.738 0.052 0.000 0.912 110 Q HN 0.219 nan 8.270 nan 0.000 0.436 111 D N -0.838 119.630 120.400 0.113 0.000 2.340 111 D HA 0.099 4.737 4.640 -0.003 0.000 0.220 111 D C 0.456 176.796 176.300 0.067 0.000 1.039 111 D CA 0.860 55.001 54.000 0.234 0.000 0.866 111 D CB 0.163 41.114 40.800 0.251 0.000 0.913 111 D HN 0.442 nan 8.370 nan 0.000 0.523 112 G N 1.715 110.496 108.800 -0.031 0.000 2.295 112 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.287 112 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.287 112 G C 0.802 175.734 174.900 0.053 0.000 1.055 112 G CA 0.259 45.312 45.100 -0.077 0.000 0.922 112 G HN 0.363 nan 8.290 nan 0.000 0.503 113 E N -0.405 119.804 120.200 0.014 0.000 2.274 113 E HA 0.248 4.596 4.350 -0.003 0.000 0.194 113 E C 1.721 178.309 176.600 -0.020 0.000 0.996 113 E CA 0.872 57.264 56.400 -0.014 0.000 0.840 113 E CB 0.147 29.822 29.700 -0.042 0.000 0.772 113 E HN 0.844 nan 8.360 nan 0.000 0.491 114 A N 1.933 124.757 122.820 0.007 0.000 2.311 114 A HA 0.499 4.817 4.320 -0.003 0.000 0.334 114 A C -2.431 175.192 177.584 0.065 0.000 1.139 114 A CA -1.554 50.485 52.037 0.004 0.000 0.830 114 A CB 0.689 19.681 19.000 -0.013 0.000 1.234 114 A HN -0.128 nan 8.150 nan 0.000 0.483 115 P HA 0.461 nan 4.420 nan 0.000 0.281 115 P C -0.301 176.973 177.300 -0.044 0.000 1.264 115 P CA -0.183 62.913 63.100 -0.007 0.000 0.824 115 P CB 1.167 32.866 31.700 -0.003 0.000 1.092 116 A N 2.789 125.573 122.820 -0.060 0.000 2.498 116 A HA 0.369 4.688 4.320 -0.003 0.000 0.239 116 A C 0.658 178.185 177.584 -0.095 0.000 1.068 116 A CA 0.056 52.040 52.037 -0.089 0.000 0.766 116 A CB -0.235 18.719 19.000 -0.077 0.000 1.003 116 A HN 0.685 nan 8.150 nan 0.000 0.497 117 R N 2.100 122.512 120.500 -0.146 0.000 2.668 117 R HA 0.515 4.853 4.340 -0.003 0.000 0.272 117 R C -1.379 174.786 176.300 -0.225 0.000 1.019 117 R CA -1.021 54.989 56.100 -0.150 0.000 0.894 117 R CB 1.081 31.299 30.300 -0.137 0.000 1.228 117 R HN 0.572 nan 8.270 nan 0.000 0.460 118 R N 1.602 121.996 120.500 -0.176 0.000 2.265 118 R HA 0.441 4.780 4.340 -0.003 0.000 0.314 118 R C -0.627 175.541 176.300 -0.219 0.000 1.053 118 R CA -0.721 55.260 56.100 -0.199 0.000 0.931 118 R CB 1.473 31.708 30.300 -0.107 0.000 1.024 118 R HN 0.444 nan 8.270 nan 0.000 0.457 119 V N 2.538 122.259 119.914 -0.322 0.000 2.588 119 V HA 0.332 4.450 4.120 -0.003 0.000 0.304 119 V C 0.036 176.074 176.094 -0.093 0.000 1.042 119 V CA -0.743 61.419 62.300 -0.230 0.000 0.877 119 V CB 2.413 34.042 31.823 -0.323 0.000 0.996 119 V HN 0.685 nan 8.190 nan 0.000 0.425 120 T N 6.110 120.633 114.554 -0.051 0.000 2.767 120 T HA 0.623 4.972 4.350 -0.003 0.000 0.284 120 T C -0.481 174.188 174.700 -0.051 0.000 0.973 120 T CA -0.241 61.833 62.100 -0.044 0.000 0.996 120 T CB 0.702 69.548 68.868 -0.035 0.000 0.927 120 T HN 0.296 nan 8.240 nan 0.000 0.456 121 I N 3.122 123.622 120.570 -0.117 0.000 2.436 121 I HA 0.330 4.498 4.170 -0.003 0.000 0.289 121 I C -0.041 176.055 176.117 -0.034 0.000 1.010 121 I CA -0.944 60.286 61.300 -0.115 0.000 1.098 121 I CB 1.907 39.748 38.000 -0.266 0.000 1.266 121 I HN 0.518 nan 8.210 nan 0.000 0.434 122 D N 3.985 124.392 120.400 0.012 0.000 2.362 122 D HA 0.303 4.941 4.640 -0.003 0.000 0.242 122 D C 0.462 176.862 176.300 0.167 0.000 1.132 122 D CA 0.013 54.048 54.000 0.059 0.000 0.907 122 D CB 1.382 42.208 40.800 0.043 0.000 1.195 122 D HN 0.622 nan 8.370 nan 0.000 0.429 123 A N 1.542 124.431 122.820 0.116 0.000 2.565 123 A HA 0.378 4.696 4.320 -0.003 0.000 0.237 123 A C -0.237 177.453 177.584 0.177 0.000 1.053 123 A CA 0.392 52.477 52.037 0.080 0.000 0.755 123 A CB -0.494 18.481 19.000 -0.042 0.000 0.980 123 A HN 0.501 nan 8.150 nan 0.000 0.506 124 F N -0.151 119.685 119.950 -0.189 0.000 2.985 124 F HA 0.743 5.268 4.527 -0.003 0.000 0.322 124 F C -1.642 173.940 175.800 -0.363 0.000 1.187 124 F CA -1.898 56.015 58.000 -0.144 0.000 0.910 124 F CB 0.777 39.775 39.000 -0.004 0.000 1.411 124 F HN 0.399 nan 8.300 nan 0.000 0.492 125 Y N 1.435 121.643 120.300 -0.153 0.000 2.429 125 Y HA 0.700 5.248 4.550 -0.003 0.000 0.342 125 Y C -0.363 175.426 175.900 -0.186 0.000 1.004 125 Y CA -0.875 57.075 58.100 -0.250 0.000 1.075 125 Y CB 2.203 40.622 38.460 -0.069 0.000 1.214 125 Y HN 0.722 nan 8.280 nan 0.000 0.455 126 M N 2.643 122.161 119.600 -0.137 0.000 2.395 126 M HA 0.402 4.881 4.480 -0.003 0.000 0.307 126 M C -1.451 174.862 176.300 0.022 0.000 1.091 126 M CA -0.625 54.669 55.300 -0.010 0.000 0.919 126 M CB 1.143 33.668 32.600 -0.125 0.000 1.662 126 M HN 0.484 nan 8.290 nan 0.000 0.440 127 D N 3.309 123.760 120.400 0.086 0.000 2.533 127 D HA 0.154 4.793 4.640 -0.003 0.000 0.236 127 D C 0.740 177.022 176.300 -0.029 0.000 1.137 127 D CA 0.622 54.660 54.000 0.063 0.000 0.867 127 D CB 1.081 41.952 40.800 0.119 0.000 1.170 127 D HN 0.779 nan 8.370 nan 0.000 0.474 128 A N 3.248 125.981 122.820 -0.144 0.000 1.969 128 A HA -0.131 4.188 4.320 -0.003 0.000 0.218 128 A C 0.113 177.468 177.584 -0.381 0.000 1.169 128 A CA 1.210 53.037 52.037 -0.351 0.000 0.635 128 A CB -0.177 18.424 19.000 -0.666 0.000 0.810 128 A HN 0.558 nan 8.150 nan 0.000 0.445 129 Y N -0.603 119.742 120.300 0.075 0.000 2.499 129 Y HA 0.484 5.033 4.550 -0.003 0.000 0.347 129 Y C 0.102 175.989 175.900 -0.023 0.000 0.987 129 Y CA -1.648 56.454 58.100 0.003 0.000 1.044 129 Y CB 0.866 39.255 38.460 -0.119 0.000 1.245 129 Y HN 0.179 nan 8.280 nan 0.000 0.461 130 E N 0.641 120.914 120.200 0.121 0.000 2.467 130 E HA 0.114 4.462 4.350 -0.003 0.000 0.264 130 E C -0.741 175.793 176.600 -0.110 0.000 1.020 130 E CA -0.129 56.268 56.400 -0.006 0.000 0.945 130 E CB 0.510 30.206 29.700 -0.007 0.000 0.942 130 E HN 0.273 nan 8.360 nan 0.000 0.449 131 V N 3.297 123.007 119.914 -0.339 0.000 2.529 131 V HA -0.025 4.093 4.120 -0.003 0.000 0.292 131 V C 0.597 176.526 176.094 -0.276 0.000 1.028 131 V CA 0.140 62.191 62.300 -0.414 0.000 1.074 131 V CB 0.524 31.754 31.823 -0.988 0.000 0.958 131 V HN 0.752 nan 8.190 nan 0.000 0.481 132 S N 4.461 120.086 115.700 -0.124 0.000 2.693 132 S HA 0.291 4.760 4.470 -0.003 0.000 0.276 132 S C 1.035 175.666 174.600 0.052 0.000 1.192 132 S CA -0.704 57.472 58.200 -0.040 0.000 0.994 132 S CB 0.886 64.078 63.200 -0.012 0.000 1.012 132 S HN 0.632 nan 8.310 nan 0.000 0.550 133 N N 1.202 119.979 118.700 0.129 0.000 2.104 133 N HA -0.107 4.631 4.740 -0.003 0.000 0.190 133 N C 1.691 177.381 175.510 0.301 0.000 1.024 133 N CA 1.951 55.164 53.050 0.271 0.000 0.853 133 N CB -1.242 37.402 38.487 0.261 0.000 1.008 133 N HN 0.750 nan 8.380 nan 0.000 0.424 134 T N 1.867 116.551 114.554 0.215 0.000 2.746 134 T HA -0.077 4.271 4.350 -0.003 0.000 0.267 134 T C 1.605 176.435 174.700 0.217 0.000 1.039 134 T CA 0.976 63.199 62.100 0.205 0.000 1.142 134 T CB -0.039 68.924 68.868 0.159 0.000 0.866 134 T HN 0.226 nan 8.240 nan 0.000 0.444 135 E N 0.534 120.858 120.200 0.207 0.000 2.072 135 E HA -0.026 4.322 4.350 -0.003 0.000 0.191 135 E C 1.865 178.653 176.600 0.314 0.000 0.985 135 E CA 0.742 57.299 56.400 0.263 0.000 0.801 135 E CB -0.477 29.367 29.700 0.241 0.000 0.750 135 E HN 0.494 nan 8.360 nan 0.000 0.452 136 F N 1.949 121.902 119.950 0.006 0.000 2.186 136 F HA -0.131 4.394 4.527 -0.003 0.000 0.299 136 F C 2.391 178.151 175.800 -0.067 0.000 1.090 136 F CA 1.509 59.456 58.000 -0.088 0.000 1.307 136 F CB 0.110 38.865 39.000 -0.410 0.000 1.019 136 F HN 0.020 nan 8.300 nan 0.000 0.489 137 E N 0.154 120.453 120.200 0.165 0.000 2.153 137 E HA -0.229 4.119 4.350 -0.003 0.000 0.194 137 E C 2.084 178.732 176.600 0.081 0.000 0.988 137 E CA 1.232 57.776 56.400 0.240 0.000 0.811 137 E CB -0.017 29.925 29.700 0.402 0.000 0.746 137 E HN 0.401 nan 8.360 nan 0.000 0.466 138 K N -0.133 120.330 120.400 0.105 0.000 2.057 138 K HA -0.167 4.151 4.320 -0.003 0.000 0.207 138 K C 2.022 178.527 176.600 -0.158 0.000 1.049 138 K CA 1.414 57.757 56.287 0.093 0.000 0.931 138 K CB -0.344 32.311 32.500 0.258 0.000 0.714 138 K HN 0.166 nan 8.250 nan 0.000 0.440 139 F N 1.644 121.216 119.950 -0.630 0.000 2.102 139 F HA -0.213 4.312 4.527 -0.003 0.000 0.298 139 F C 1.822 177.067 175.800 -0.925 0.000 1.105 139 F CA 1.225 58.354 58.000 -1.451 0.000 1.239 139 F CB -0.474 37.787 39.000 -1.231 0.000 0.991 139 F HN -0.283 nan 8.300 nan 0.000 0.474 140 V N 1.038 120.429 119.914 -0.872 0.000 2.427 140 V HA -0.284 3.834 4.120 -0.003 0.000 0.248 140 V C 2.237 178.123 176.094 -0.345 0.000 1.051 140 V CA 1.998 63.902 62.300 -0.661 0.000 1.048 140 V CB -0.963 30.732 31.823 -0.214 0.000 0.666 140 V HN 0.338 nan 8.190 nan 0.000 0.456 141 N N 0.073 118.656 118.700 -0.195 0.000 2.104 141 N HA -0.162 4.577 4.740 -0.003 0.000 0.190 141 N C 2.163 177.608 175.510 -0.108 0.000 1.024 141 N CA 1.864 54.864 53.050 -0.084 0.000 0.853 141 N CB -0.497 37.989 38.487 -0.003 0.000 1.008 141 N HN 0.435 nan 8.380 nan 0.000 0.424 142 S N -0.630 114.971 115.700 -0.166 0.000 2.368 142 S HA -0.078 4.390 4.470 -0.003 0.000 0.224 142 S C 1.842 176.374 174.600 -0.113 0.000 1.029 142 S CA 1.958 60.127 58.200 -0.051 0.000 0.988 142 S CB -0.309 62.978 63.200 0.144 0.000 0.838 142 S HN 0.634 nan 8.310 nan 0.000 0.462 143 T N -3.564 110.790 114.554 -0.335 0.000 2.990 143 T HA 0.426 4.774 4.350 -0.003 0.000 0.250 143 T C 1.561 176.136 174.700 -0.208 0.000 1.041 143 T CA 0.951 62.883 62.100 -0.280 0.000 1.010 143 T CB 0.034 68.605 68.868 -0.496 0.000 1.003 143 T HN 0.881 nan 8.240 nan 0.000 0.499 144 G N 0.983 109.644 108.800 -0.233 0.000 2.155 144 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.257 144 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.257 144 G C -0.076 174.737 174.900 -0.145 0.000 0.983 144 G CA 0.185 45.198 45.100 -0.145 0.000 0.676 144 G HN 0.803 nan 8.290 nan 0.000 0.528 145 Y N 0.830 120.875 120.300 -0.426 0.000 2.721 145 Y HA 0.393 4.941 4.550 -0.003 0.000 0.329 145 Y C 0.754 176.580 175.900 -0.124 0.000 1.211 145 Y CA -0.003 57.895 58.100 -0.337 0.000 1.512 145 Y CB 0.255 38.333 38.460 -0.637 0.000 1.249 145 Y HN 0.215 nan 8.280 nan 0.000 0.549 146 L N 7.443 128.301 121.223 -0.609 0.000 2.272 146 L HA 0.288 4.626 4.340 -0.003 0.000 0.289 146 L C 0.526 176.968 176.870 -0.713 0.000 1.032 146 L CA -0.812 53.771 54.840 -0.429 0.000 0.810 146 L CB 1.153 43.069 42.059 -0.238 0.000 1.205 146 L HN 0.746 nan 8.230 nan 0.000 0.422 147 T N -1.488 112.939 114.554 -0.211 0.000 2.860 147 T HA 0.106 4.454 4.350 -0.003 0.000 0.299 147 T C 0.973 175.666 174.700 -0.012 0.000 1.045 147 T CA -0.600 61.504 62.100 0.008 0.000 1.071 147 T CB 1.236 70.331 68.868 0.378 0.000 0.985 147 T HN 0.620 nan 8.240 nan 0.000 0.537 148 E N 0.944 121.185 120.200 0.067 0.000 2.110 148 E HA -0.145 4.204 4.350 -0.003 0.000 0.193 148 E C 2.469 179.106 176.600 0.061 0.000 0.988 148 E CA 1.151 57.525 56.400 -0.042 0.000 0.804 148 E CB -0.418 29.331 29.700 0.081 0.000 0.745 148 E HN 0.830 nan 8.360 nan 0.000 0.458 149 A N 1.488 124.460 122.820 0.254 0.000 1.933 149 A HA -0.245 4.074 4.320 -0.003 0.000 0.218 149 A C 1.907 179.597 177.584 0.177 0.000 1.175 149 A CA 1.477 53.685 52.037 0.286 0.000 0.628 149 A CB -0.369 18.794 19.000 0.273 0.000 0.814 149 A HN 0.180 nan 8.150 nan 0.000 0.444 150 E N -0.279 119.999 120.200 0.130 0.000 2.106 150 E HA -0.159 4.189 4.350 -0.003 0.000 0.192 150 E C 2.027 178.638 176.600 0.019 0.000 0.984 150 E CA 1.276 57.723 56.400 0.079 0.000 0.806 150 E CB -0.096 29.658 29.700 0.089 0.000 0.750 150 E HN 0.595 nan 8.360 nan 0.000 0.458 151 K N -0.070 120.295 120.400 -0.059 0.000 2.103 151 K HA -0.058 4.260 4.320 -0.003 0.000 0.204 151 K C 1.852 178.400 176.600 -0.086 0.000 1.052 151 K CA 0.840 57.046 56.287 -0.135 0.000 0.945 151 K CB -0.066 32.272 32.500 -0.270 0.000 0.722 151 K HN 0.041 nan 8.250 nan 0.000 0.443 152 F N 0.321 120.282 119.950 0.019 0.000 2.234 152 F HA -0.012 4.514 4.527 -0.003 0.000 0.299 152 F C 1.836 177.632 175.800 -0.006 0.000 1.087 152 F CA 1.400 59.405 58.000 0.009 0.000 1.340 152 F CB -0.434 38.575 39.000 0.014 0.000 1.031 152 F HN 0.312 nan 8.300 nan 0.000 0.500 153 G N 0.079 108.984 108.800 0.175 0.000 2.176 153 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.232 153 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.232 153 G C -0.422 174.507 174.900 0.047 0.000 0.986 153 G CA 0.213 45.363 45.100 0.082 0.000 0.643 153 G HN 0.569 nan 8.290 nan 0.000 0.522 154 D N -1.567 118.868 120.400 0.059 0.000 2.639 154 D HA 0.762 5.401 4.640 -0.003 0.000 0.271 154 D C -0.460 175.821 176.300 -0.032 0.000 1.254 154 D CA 0.044 54.029 54.000 -0.024 0.000 0.810 154 D CB 1.216 41.965 40.800 -0.086 0.000 1.351 154 D HN 0.609 nan 8.370 nan 0.000 0.427 155 S N -1.102 114.545 115.700 -0.087 0.000 2.615 155 S HA 0.582 5.050 4.470 -0.003 0.000 0.269 155 S C -1.873 172.729 174.600 0.004 0.000 1.161 155 S CA -0.928 57.260 58.200 -0.021 0.000 0.817 155 S CB 0.473 63.755 63.200 0.137 0.000 1.131 155 S HN 0.358 nan 8.310 nan 0.000 0.467 156 F N 1.896 122.019 119.950 0.289 0.000 2.427 156 F HA 0.543 5.068 4.527 -0.003 0.000 0.352 156 F C 0.313 176.490 175.800 0.628 0.000 1.100 156 F CA -0.101 58.107 58.000 0.347 0.000 1.191 156 F CB 1.182 40.245 39.000 0.104 0.000 1.128 156 F HN 0.216 nan 8.300 nan 0.000 0.533 157 V N 4.803 125.239 119.914 0.871 0.000 2.735 157 V HA 0.272 4.390 4.120 -0.003 0.000 0.310 157 V C -0.525 175.994 176.094 0.710 0.000 1.061 157 V CA -1.381 61.392 62.300 0.789 0.000 0.913 157 V CB 2.000 34.119 31.823 0.492 0.000 1.005 157 V HN 0.580 nan 8.190 nan 0.000 0.428 158 F N 3.473 123.608 119.950 0.307 0.000 2.495 158 F HA 0.167 4.693 4.527 -0.003 0.000 0.365 158 F C 1.700 177.539 175.800 0.066 0.000 1.090 158 F CA 0.134 58.066 58.000 -0.114 0.000 1.235 158 F CB 0.944 39.844 39.000 -0.167 0.000 1.119 158 F HN 0.880 nan 8.300 nan 0.000 0.562 159 E N 3.273 123.172 120.200 -0.503 0.000 2.118 159 E HA -0.166 4.182 4.350 -0.003 0.000 0.195 159 E C 1.933 178.147 176.600 -0.644 0.000 0.992 159 E CA 1.223 57.365 56.400 -0.431 0.000 0.804 159 E CB -0.631 28.908 29.700 -0.269 0.000 0.741 159 E HN 0.854 nan 8.360 nan 0.000 0.458 160 G N 0.522 108.464 108.800 -1.430 0.000 2.509 160 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.218 160 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.218 160 G C 1.375 176.098 174.900 -0.294 0.000 1.124 160 G CA 0.671 45.296 45.100 -0.791 0.000 0.776 160 G HN 0.221 nan 8.290 nan 0.000 0.547 161 M N 0.147 119.624 119.600 -0.206 0.000 2.356 161 M HA 0.387 4.865 4.480 -0.003 0.000 0.262 161 M C 0.323 176.652 176.300 0.048 0.000 1.097 161 M CA -0.147 55.185 55.300 0.053 0.000 0.991 161 M CB 0.522 33.273 32.600 0.252 0.000 1.450 161 M HN -0.024 nan 8.290 nan 0.000 0.495 176 A N 0.126 122.717 122.820 -0.383 0.000 2.119 176 A HA 0.605 4.924 4.320 -0.003 0.000 0.216 176 A C 1.106 178.555 177.584 -0.224 0.000 1.152 176 A CA 2.097 53.956 52.037 -0.295 0.000 0.708 176 A CB -0.269 18.491 19.000 -0.401 0.000 0.805 176 A HN 2.650 nan 8.150 nan 0.000 0.460 177 A N -2.160 120.502 122.820 -0.262 0.000 2.601 177 A HA 0.610 4.928 4.320 -0.003 0.000 0.291 177 A C -2.553 174.702 177.584 -0.549 0.000 1.075 177 A CA -0.802 50.860 52.037 -0.626 0.000 0.671 177 A CB -0.013 18.112 19.000 -1.459 0.000 1.277 177 A HN -0.093 nan 8.150 nan 0.000 0.417 178 P HA -0.087 nan 4.420 nan 0.000 0.221 178 P C 0.844 178.098 177.300 -0.077 0.000 1.145 178 P CA 1.693 64.673 63.100 -0.200 0.000 0.795 178 P CB -0.102 31.541 31.700 -0.094 0.000 0.775 179 W N -3.291 118.018 121.300 0.016 0.000 3.256 179 W HA 0.286 4.944 4.660 -0.003 0.000 0.269 179 W C -0.298 176.164 176.519 -0.095 0.000 1.310 179 W CA -0.935 56.368 57.345 -0.070 0.000 1.673 179 W CB -1.443 27.987 29.460 -0.050 0.000 1.115 179 W HN -0.175 nan 8.180 nan 0.000 0.686 180 W N 2.103 123.483 121.300 0.133 0.000 2.329 180 W HA 0.569 5.227 4.660 -0.003 0.000 0.312 180 W C -0.539 176.147 176.519 0.279 0.000 1.054 180 W CA -0.858 56.625 57.345 0.230 0.000 1.245 180 W CB 0.879 30.316 29.460 -0.038 0.000 1.255 180 W HN -0.445 nan 8.180 nan 0.000 0.436 181 L N 6.391 127.991 121.223 0.628 0.000 2.346 181 L HA 0.496 4.834 4.340 -0.003 0.000 0.276 181 L C -2.046 175.066 176.870 0.403 0.000 1.006 181 L CA -2.333 52.760 54.840 0.420 0.000 0.817 181 L CB 2.106 44.309 42.059 0.240 0.000 1.272 181 L HN 0.085 nan 8.230 nan 0.000 0.421 182 P HA 0.126 nan 4.420 nan 0.000 0.279 182 P C -0.770 176.497 177.300 -0.054 0.000 1.318 182 P CA -0.154 62.825 63.100 -0.202 0.000 0.819 182 P CB 1.071 32.597 31.700 -0.290 0.000 0.927 183 V N 5.497 125.399 119.914 -0.020 0.000 2.370 183 V HA 0.195 4.313 4.120 -0.003 0.000 0.283 183 V C 0.812 176.892 176.094 -0.023 0.000 1.023 183 V CA -0.771 61.538 62.300 0.015 0.000 0.857 183 V CB 1.321 33.189 31.823 0.075 0.000 0.985 183 V HN 0.369 nan 8.190 nan 0.000 0.443 184 K N 3.238 123.625 120.400 -0.021 0.000 2.412 184 K HA 0.280 4.599 4.320 -0.003 0.000 0.281 184 K C 1.275 177.856 176.600 -0.031 0.000 1.027 184 K CA 0.870 57.142 56.287 -0.026 0.000 0.989 184 K CB 0.528 33.016 32.500 -0.021 0.000 0.935 184 K HN 1.155 nan 8.250 nan 0.000 0.475 185 G N 1.259 110.039 108.800 -0.033 0.000 2.162 185 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.260 185 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.260 185 G C 0.259 175.131 174.900 -0.047 0.000 0.976 185 G CA 0.319 45.389 45.100 -0.050 0.000 0.655 185 G HN 0.832 nan 8.290 nan 0.000 0.533 186 A N 0.191 122.972 122.820 -0.064 0.000 2.362 186 A HA 0.710 5.028 4.320 -0.003 0.000 0.276 186 A C 0.379 177.789 177.584 -0.290 0.000 1.153 186 A CA 0.853 52.796 52.037 -0.156 0.000 0.813 186 A CB 0.288 19.189 19.000 -0.166 0.000 1.081 186 A HN 1.803 nan 8.150 nan 0.000 0.507 187 N N 0.145 118.686 118.700 -0.265 0.000 3.308 187 N HA 0.198 4.936 4.740 -0.003 0.000 0.276 187 N C 0.648 176.236 175.510 0.129 0.000 1.533 187 N CA -0.296 52.710 53.050 -0.073 0.000 0.878 187 N CB 0.103 38.642 38.487 0.086 0.000 1.566 187 N HN 0.652 nan 8.380 nan 0.000 0.546 188 W N -0.135 121.264 121.300 0.165 0.000 2.350 188 W HA -0.009 4.649 4.660 -0.003 0.000 0.289 188 W C 0.481 177.039 176.519 0.065 0.000 1.215 188 W CA 0.956 58.393 57.345 0.153 0.000 1.236 188 W CB -0.597 28.886 29.460 0.038 0.000 1.130 188 W HN 0.462 nan 8.180 nan 0.000 0.541 189 R N -0.360 119.649 120.500 -0.819 0.000 2.276 189 R HA -0.002 4.336 4.340 -0.003 0.000 0.196 189 R C 0.033 175.833 176.300 -0.834 0.000 0.961 189 R CA 0.622 56.100 56.100 -1.036 0.000 1.024 189 R CB -0.189 29.290 30.300 -1.367 0.000 0.940 189 R HN 0.186 nan 8.270 nan 0.000 0.480 190 H N -0.702 118.289 119.070 -0.132 0.000 2.439 190 H HA 0.200 4.754 4.556 -0.003 0.000 0.228 190 H C -2.186 173.164 175.328 0.036 0.000 1.423 190 H CA -2.107 53.911 56.048 -0.049 0.000 1.386 190 H CB 1.423 31.137 29.762 -0.080 0.000 1.641 190 H HN -0.051 nan 8.280 nan 0.000 0.508 191 P HA -0.069 nan 4.420 nan 0.000 0.226 191 P C 0.697 178.257 177.300 0.434 0.000 1.153 191 P CA 1.127 64.465 63.100 0.397 0.000 0.777 191 P CB 0.557 32.459 31.700 0.337 0.000 0.794 192 E N -1.339 119.025 120.200 0.274 0.000 2.538 192 E HA 0.439 4.787 4.350 -0.003 0.000 0.207 192 E C 0.742 177.436 176.600 0.157 0.000 1.002 192 E CA 0.014 56.560 56.400 0.244 0.000 0.952 192 E CB 0.450 30.270 29.700 0.201 0.000 1.031 192 E HN 0.089 nan 8.360 nan 0.000 0.476 193 G N 0.725 109.595 108.800 0.117 0.000 2.354 193 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.582 193 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.582 193 G C -2.356 172.550 174.900 0.010 0.000 1.316 193 G CA -0.581 44.548 45.100 0.048 0.000 0.995 193 G HN -0.151 nan 8.290 nan 0.000 0.573 194 P HA 0.051 nan 4.420 nan 0.000 0.222 194 P C 0.588 177.772 177.300 -0.193 0.000 1.147 194 P CA 1.406 64.355 63.100 -0.252 0.000 0.790 194 P CB 0.136 31.715 31.700 -0.201 0.000 0.780 195 D N -0.498 119.871 120.400 -0.053 0.000 2.339 195 D HA 0.020 4.658 4.640 -0.003 0.000 0.217 195 D C 1.006 177.342 176.300 0.061 0.000 1.050 195 D CA 0.440 54.436 54.000 -0.006 0.000 0.856 195 D CB 0.257 41.056 40.800 -0.003 0.000 0.922 195 D HN 0.287 nan 8.370 nan 0.000 0.518 196 S N -0.721 115.048 115.700 0.115 0.000 2.687 196 S HA 0.594 5.063 4.470 -0.003 0.000 0.283 196 S C 0.107 174.840 174.600 0.223 0.000 1.170 196 S CA -0.530 57.766 58.200 0.160 0.000 1.008 196 S CB 2.818 66.116 63.200 0.163 0.000 1.026 196 S HN -0.041 nan 8.310 nan 0.000 0.541 197 T N -0.651 114.007 114.554 0.175 0.000 2.864 197 T HA 0.508 4.856 4.350 -0.003 0.000 0.299 197 T C 0.293 174.970 174.700 -0.040 0.000 1.166 197 T CA -0.679 61.467 62.100 0.076 0.000 1.007 197 T CB 0.955 69.888 68.868 0.107 0.000 1.219 197 T HN 0.828 nan 8.240 nan 0.000 0.506 198 I N 1.556 122.029 120.570 -0.161 0.000 3.928 198 I HA 0.348 4.517 4.170 -0.003 0.000 0.335 198 I C 1.537 177.514 176.117 -0.234 0.000 1.325 198 I CA 0.006 61.161 61.300 -0.242 0.000 1.107 198 I CB -0.153 37.761 38.000 -0.144 0.000 1.014 198 I HN 0.442 nan 8.210 nan 0.000 0.400 199 L N 2.188 123.345 121.223 -0.111 0.000 2.131 199 L HA -0.166 4.172 4.340 -0.003 0.000 0.210 199 L C 2.670 179.531 176.870 -0.015 0.000 1.092 199 L CA 1.354 56.178 54.840 -0.026 0.000 0.759 199 L CB -0.904 41.180 42.059 0.042 0.000 0.903 199 L HN 0.610 nan 8.230 nan 0.000 0.435 200 H N 0.373 119.422 119.070 -0.036 0.000 2.539 200 H HA 0.101 4.655 4.556 -0.003 0.000 0.269 200 H C 0.562 175.838 175.328 -0.088 0.000 0.980 200 H CA -0.142 55.880 56.048 -0.044 0.000 1.152 200 H CB 0.067 29.803 29.762 -0.044 0.000 1.407 200 H HN 0.453 nan 8.280 nan 0.000 0.564 201 R N 0.427 120.649 120.500 -0.463 0.000 2.647 201 R HA 0.289 4.627 4.340 -0.003 0.000 0.295 201 R C -2.516 173.686 176.300 -0.163 0.000 1.267 201 R CA -1.293 54.523 56.100 -0.473 0.000 1.386 201 R CB 0.433 30.169 30.300 -0.940 0.000 1.309 201 R HN 0.025 nan 8.270 nan 0.000 0.692 202 P HA -0.097 nan 4.420 nan 0.000 0.221 202 P C -0.127 177.240 177.300 0.112 0.000 1.150 202 P CA 1.008 64.141 63.100 0.054 0.000 0.800 202 P CB 0.263 32.000 31.700 0.060 0.000 0.787 203 D N -1.847 118.640 120.400 0.145 0.000 2.340 203 D HA 0.043 4.681 4.640 -0.003 0.000 0.217 203 D C 0.718 177.050 176.300 0.053 0.000 1.081 203 D CA 0.095 54.164 54.000 0.115 0.000 0.842 203 D CB -0.392 40.483 40.800 0.124 0.000 0.934 203 D HN 0.366 nan 8.370 nan 0.000 0.511 204 H N 1.077 120.108 119.070 -0.064 0.000 2.547 204 H HA 0.162 4.717 4.556 -0.003 0.000 0.362 204 H C -1.954 173.342 175.328 -0.055 0.000 1.181 204 H CA -1.725 54.278 56.048 -0.074 0.000 1.376 204 H CB 0.910 30.643 29.762 -0.049 0.000 1.488 204 H HN -0.070 nan 8.280 nan 0.000 0.583 205 P HA -0.083 nan 4.420 nan 0.000 0.268 205 P C 0.121 177.452 177.300 0.050 0.000 1.205 205 P CA 0.115 63.216 63.100 0.002 0.000 0.771 205 P CB 0.902 32.611 31.700 0.016 0.000 0.858 206 V N 4.805 124.705 119.914 -0.022 0.000 2.655 206 V HA 0.093 4.211 4.120 -0.003 0.000 0.300 206 V C 0.296 176.414 176.094 0.039 0.000 1.044 206 V CA 0.400 62.695 62.300 -0.008 0.000 1.095 206 V CB -0.296 31.372 31.823 -0.258 0.000 0.952 206 V HN 0.324 nan 8.190 nan 0.000 0.485 207 L N 5.360 126.662 121.223 0.133 0.000 2.256 207 L HA 0.675 5.013 4.340 -0.003 0.000 0.261 207 L C 0.351 177.357 176.870 0.227 0.000 1.022 207 L CA -1.172 53.744 54.840 0.127 0.000 0.828 207 L CB 1.338 43.444 42.059 0.079 0.000 1.374 207 L HN 0.723 nan 8.230 nan 0.000 0.436 208 H N -1.107 118.123 119.070 0.267 0.000 2.820 208 H HA -0.108 4.447 4.556 -0.003 0.000 0.295 208 H C -0.667 174.827 175.328 0.277 0.000 1.187 208 H CA 0.708 56.925 56.048 0.283 0.000 1.144 208 H CB -1.802 28.136 29.762 0.294 0.000 1.354 208 H HN 0.314 nan 8.280 nan 0.000 0.395 209 V N -0.609 119.503 119.914 0.329 0.000 2.398 209 V HA 0.644 4.762 4.120 -0.003 0.000 0.286 209 V C 0.956 177.319 176.094 0.449 0.000 1.026 209 V CA -0.269 62.206 62.300 0.290 0.000 0.868 209 V CB 2.103 34.013 31.823 0.145 0.000 0.982 209 V HN 0.386 nan 8.190 nan 0.000 0.443 210 S N 3.401 119.303 115.700 0.337 0.000 2.661 210 S HA 0.260 4.729 4.470 -0.003 0.000 0.265 210 S C 0.502 174.946 174.600 -0.260 0.000 1.225 210 S CA -0.013 58.357 58.200 0.283 0.000 0.986 210 S CB 0.735 64.076 63.200 0.235 0.000 1.008 210 S HN 1.020 nan 8.310 nan 0.000 0.565 211 W N 1.436 122.057 121.300 -1.133 0.000 2.358 211 W HA -0.092 4.566 4.660 -0.003 0.000 0.303 211 W C 1.909 178.003 176.519 -0.708 0.000 1.208 211 W CA 1.742 58.152 57.345 -1.558 0.000 1.274 211 W CB -0.440 28.057 29.460 -1.606 0.000 1.138 211 W HN 0.700 nan 8.180 nan 0.000 0.515 212 N N 0.524 119.150 118.700 -0.123 0.000 2.120 212 N HA -0.184 4.554 4.740 -0.003 0.000 0.188 212 N C 1.101 176.509 175.510 -0.169 0.000 1.024 212 N CA 1.874 54.870 53.050 -0.090 0.000 0.852 212 N CB -0.811 37.745 38.487 0.116 0.000 1.003 212 N HN 0.232 nan 8.380 nan 0.000 0.424 213 D N 1.280 121.652 120.400 -0.046 0.000 2.117 213 D HA -0.079 4.559 4.640 -0.003 0.000 0.197 213 D C 1.877 178.002 176.300 -0.292 0.000 0.987 213 D CA 1.000 55.039 54.000 0.065 0.000 0.829 213 D CB -0.286 40.700 40.800 0.309 0.000 0.961 213 D HN 0.221 nan 8.370 nan 0.000 0.460 214 A N 0.705 123.140 122.820 -0.642 0.000 1.898 214 A HA -0.117 4.201 4.320 -0.003 0.000 0.216 214 A C 2.551 179.633 177.584 -0.837 0.000 1.181 214 A CA 1.126 52.403 52.037 -1.267 0.000 0.620 214 A CB -0.720 17.410 19.000 -1.450 0.000 0.819 214 A HN 0.143 nan 8.150 nan 0.000 0.442 215 V N -0.086 119.347 119.914 -0.802 0.000 2.343 215 V HA -0.242 3.876 4.120 -0.003 0.000 0.247 215 V C 3.045 178.886 176.094 -0.421 0.000 1.051 215 V CA 1.855 63.766 62.300 -0.648 0.000 1.036 215 V CB -1.239 30.088 31.823 -0.826 0.000 0.654 215 V HN 0.619 nan 8.190 nan 0.000 0.451 216 A N -0.674 121.893 122.820 -0.422 0.000 1.883 216 A HA -0.291 4.027 4.320 -0.003 0.000 0.217 216 A C 2.174 179.434 177.584 -0.540 0.000 1.186 216 A CA 2.263 54.063 52.037 -0.396 0.000 0.624 216 A CB -0.845 17.827 19.000 -0.547 0.000 0.822 216 A HN 0.637 nan 8.150 nan 0.000 0.444 217 Y N 0.202 119.945 120.300 -0.928 0.000 2.114 217 Y HA -0.303 4.245 4.550 -0.003 0.000 0.284 217 Y C 2.659 178.363 175.900 -0.327 0.000 1.143 217 Y CA 1.802 59.222 58.100 -1.132 0.000 1.135 217 Y CB -0.834 37.236 38.460 -0.650 0.000 0.980 217 Y HN 0.378 nan 8.280 nan 0.000 0.499 218 c N -0.109 118.482 118.600 -0.015 0.000 2.429 218 c HA -0.189 4.379 4.570 -0.003 0.000 0.277 218 c C 2.624 176.651 174.090 -0.105 0.000 1.262 218 c CA 1.846 58.205 56.329 0.050 0.000 1.733 218 c CB -1.419 41.150 42.510 0.097 0.000 2.010 218 c HN 0.683 nan 8.230 nan 0.000 0.483 219 T N -0.663 113.806 114.554 -0.142 0.000 2.821 219 T HA -0.222 4.126 4.350 -0.003 0.000 0.267 219 T C 1.437 176.085 174.700 -0.087 0.000 1.046 219 T CA 1.498 63.534 62.100 -0.107 0.000 1.139 219 T CB -0.398 68.410 68.868 -0.099 0.000 0.871 219 T HN 0.806 nan 8.240 nan 0.000 0.454 220 W N 2.355 123.475 121.300 -0.300 0.000 2.342 220 W HA -0.070 4.588 4.660 -0.003 0.000 0.297 220 W C 2.247 178.601 176.519 -0.274 0.000 1.213 220 W CA 1.004 58.200 57.345 -0.248 0.000 1.251 220 W CB -0.300 29.034 29.460 -0.210 0.000 1.136 220 W HN 0.203 nan 8.180 nan 0.000 0.526 221 A N 0.049 122.646 122.820 -0.372 0.000 2.238 221 A HA 0.370 4.688 4.320 -0.003 0.000 0.208 221 A C 1.688 179.072 177.584 -0.334 0.000 1.177 221 A CA 0.996 52.727 52.037 -0.510 0.000 0.804 221 A CB -1.178 17.616 19.000 -0.344 0.000 0.823 221 A HN 0.981 nan 8.150 nan 0.000 0.482 222 G N -0.804 107.841 108.800 -0.258 0.000 2.149 222 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.235 222 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.235 222 G C 0.157 175.000 174.900 -0.096 0.000 1.018 222 G CA 0.797 45.793 45.100 -0.173 0.000 0.728 222 G HN 0.633 nan 8.290 nan 0.000 0.508 223 K N -1.096 119.263 120.400 -0.068 0.000 2.047 223 K HA 0.872 5.190 4.320 -0.003 0.000 0.244 223 K C 0.469 177.071 176.600 0.004 0.000 1.048 223 K CA -0.848 55.441 56.287 0.003 0.000 0.871 223 K CB 1.273 33.806 32.500 0.054 0.000 1.445 223 K HN 0.478 nan 8.250 nan 0.000 0.514 224 R N -0.424 120.104 120.500 0.047 0.000 2.747 224 R HA 0.421 4.759 4.340 -0.003 0.000 0.272 224 R C -1.302 175.035 176.300 0.060 0.000 1.032 224 R CA -0.956 55.152 56.100 0.012 0.000 0.896 224 R CB 0.287 30.594 30.300 0.011 0.000 1.253 224 R HN 0.301 nan 8.270 nan 0.000 0.461 225 L N 1.955 123.175 121.223 -0.004 0.000 2.439 225 L HA 0.384 4.723 4.340 -0.003 0.000 0.269 225 L C -1.775 175.175 176.870 0.134 0.000 1.179 225 L CA -1.894 52.989 54.840 0.073 0.000 0.828 225 L CB 0.653 42.687 42.059 -0.041 0.000 1.106 225 L HN 0.486 nan 8.230 nan 0.000 0.467 226 P HA 0.099 nan 4.420 nan 0.000 0.274 226 P C -0.541 176.876 177.300 0.196 0.000 1.231 226 P CA -0.461 62.768 63.100 0.215 0.000 0.790 226 P CB 0.692 32.615 31.700 0.371 0.000 0.951 227 T N -2.293 112.331 114.554 0.117 0.000 2.766 227 T HA 0.037 4.385 4.350 -0.003 0.000 0.295 227 T C 1.262 176.095 174.700 0.222 0.000 1.024 227 T CA -0.263 61.919 62.100 0.136 0.000 1.018 227 T CB 0.531 69.441 68.868 0.069 0.000 1.002 227 T HN 0.543 nan 8.240 nan 0.000 0.532 228 E N 0.531 120.856 120.200 0.209 0.000 2.077 228 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 228 E C 2.324 179.111 176.600 0.311 0.000 0.989 228 E CA 1.123 57.669 56.400 0.244 0.000 0.800 228 E CB -0.555 29.245 29.700 0.167 0.000 0.746 228 E HN 0.810 nan 8.360 nan 0.000 0.452 229 A N 1.050 124.018 122.820 0.247 0.000 1.902 229 A HA -0.219 4.100 4.320 -0.003 0.000 0.217 229 A C 1.929 179.700 177.584 0.312 0.000 1.181 229 A CA 1.640 53.877 52.037 0.334 0.000 0.623 229 A CB -0.503 18.648 19.000 0.252 0.000 0.818 229 A HN 0.322 nan 8.150 nan 0.000 0.443 230 E N -1.631 118.678 120.200 0.183 0.000 2.058 230 E HA -0.251 4.097 4.350 -0.003 0.000 0.194 230 E C 1.769 178.559 176.600 0.316 0.000 0.997 230 E CA 1.380 57.857 56.400 0.130 0.000 0.801 230 E CB -0.258 29.309 29.700 -0.222 0.000 0.746 230 E HN 0.841 nan 8.360 nan 0.000 0.450 231 W N 1.945 123.350 121.300 0.174 0.000 2.335 231 W HA -0.222 4.436 4.660 -0.003 0.000 0.311 231 W C 2.256 178.857 176.519 0.136 0.000 1.213 231 W CA 1.917 59.372 57.345 0.182 0.000 1.274 231 W CB 0.055 29.626 29.460 0.185 0.000 1.148 231 W HN 0.040 nan 8.180 nan 0.000 0.498 232 E N -1.131 119.403 120.200 0.558 0.000 2.072 232 E HA -0.325 4.024 4.350 -0.003 0.000 0.191 232 E C 2.154 178.750 176.600 -0.007 0.000 0.985 232 E CA 1.468 58.109 56.400 0.402 0.000 0.801 232 E CB -0.740 29.259 29.700 0.499 0.000 0.750 232 E HN 0.384 nan 8.360 nan 0.000 0.452 233 Y N 1.396 121.412 120.300 -0.472 0.000 2.114 233 Y HA -0.257 4.291 4.550 -0.003 0.000 0.282 233 Y C 2.350 178.089 175.900 -0.269 0.000 1.165 233 Y CA 2.012 59.573 58.100 -0.899 0.000 1.148 233 Y CB -0.588 37.301 38.460 -0.952 0.000 0.972 233 Y HN 0.009 nan 8.280 nan 0.000 0.504 234 S N -1.046 114.533 115.700 -0.202 0.000 2.368 234 S HA -0.243 4.225 4.470 -0.003 0.000 0.224 234 S C 2.332 176.749 174.600 -0.304 0.000 1.029 234 S CA 1.136 59.220 58.200 -0.193 0.000 0.988 234 S CB -1.212 61.890 63.200 -0.164 0.000 0.838 234 S HN 0.741 nan 8.310 nan 0.000 0.462 235 c N 2.643 120.954 118.600 -0.482 0.000 2.401 235 c HA -0.084 4.484 4.570 -0.003 0.000 0.276 235 c C 2.690 176.583 174.090 -0.329 0.000 1.233 235 c CA 1.044 57.075 56.329 -0.497 0.000 1.753 235 c CB -1.230 40.928 42.510 -0.587 0.000 2.029 235 c HN 0.513 nan 8.230 nan 0.000 0.478 236 R N -0.004 120.322 120.500 -0.290 0.000 2.237 236 R HA 0.082 4.420 4.340 -0.003 0.000 0.219 236 R C 1.710 177.765 176.300 -0.408 0.000 1.080 236 R CA 0.887 56.830 56.100 -0.261 0.000 0.995 236 R CB -0.504 29.717 30.300 -0.131 0.000 0.875 236 R HN 0.710 nan 8.270 nan 0.000 0.462 237 G N 0.141 108.523 108.800 -0.696 0.000 2.249 237 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.273 237 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.273 237 G C 0.724 174.953 174.900 -1.118 0.000 1.036 237 G CA 0.557 44.958 45.100 -1.166 0.000 0.824 237 G HN 0.613 nan 8.290 nan 0.000 0.504 238 G N -2.197 106.060 108.800 -0.905 0.000 2.157 238 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.248 238 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.248 238 G C 0.345 175.163 174.900 -0.136 0.000 0.979 238 G CA 0.584 45.473 45.100 -0.353 0.000 0.650 238 G HN 1.369 nan 8.290 nan 0.000 0.529 239 L N -0.138 120.996 121.223 -0.148 0.000 2.344 239 L HA 0.673 5.011 4.340 -0.003 0.000 0.272 239 L C 0.410 177.308 176.870 0.045 0.000 1.035 239 L CA -1.374 53.440 54.840 -0.043 0.000 0.807 239 L CB 1.487 43.493 42.059 -0.088 0.000 1.237 239 L HN 0.256 nan 8.230 nan 0.000 0.442 240 H N 2.883 121.945 119.070 -0.014 0.000 2.488 240 H HA 0.259 4.813 4.556 -0.003 0.000 0.322 240 H C -0.064 175.254 175.328 -0.018 0.000 1.078 240 H CA -0.343 55.715 56.048 0.017 0.000 1.260 240 H CB 0.592 30.369 29.762 0.024 0.000 1.425 240 H HN 0.545 nan 8.280 nan 0.000 0.471 241 N N 3.060 121.438 118.700 -0.536 0.000 2.735 241 N HA -0.202 4.537 4.740 -0.003 0.000 0.248 241 N C -0.866 174.465 175.510 -0.298 0.000 1.083 241 N CA 0.592 53.344 53.050 -0.496 0.000 0.703 241 N CB -0.636 37.427 38.487 -0.707 0.000 1.005 241 N HN 0.608 nan 8.380 nan 0.000 0.550 242 R N 0.086 120.437 120.500 -0.250 0.000 2.643 242 R HA 0.395 4.734 4.340 -0.003 0.000 0.272 242 R C 1.772 177.838 176.300 -0.391 0.000 0.995 242 R CA -0.793 55.141 56.100 -0.277 0.000 1.032 242 R CB 0.464 30.622 30.300 -0.238 0.000 1.126 242 R HN 0.055 nan 8.270 nan 0.000 0.505 243 L N 0.534 121.410 121.223 -0.580 0.000 2.056 243 L HA -0.011 4.327 4.340 -0.003 0.000 0.207 243 L C 0.177 176.458 176.870 -0.981 0.000 1.078 243 L CA 1.587 55.874 54.840 -0.920 0.000 0.749 243 L CB -0.129 41.051 42.059 -1.464 0.000 0.901 243 L HN 0.296 nan 8.230 nan 0.000 0.433 244 F N -2.122 117.524 119.950 -0.507 0.000 2.598 244 F HA 0.382 4.907 4.527 -0.003 0.000 0.327 244 F C -1.562 173.746 175.800 -0.819 0.000 1.057 244 F CA -2.678 54.810 58.000 -0.854 0.000 0.957 244 F CB -0.452 37.566 39.000 -1.636 0.000 1.278 244 F HN -0.396 nan 8.300 nan 0.000 0.484 245 P HA -0.164 nan 4.420 nan 0.000 0.218 245 P C 0.710 177.938 177.300 -0.119 0.000 1.146 245 P CA 1.940 64.887 63.100 -0.255 0.000 0.813 245 P CB -0.101 31.577 31.700 -0.035 0.000 0.778 246 W N -2.334 119.000 121.300 0.058 0.000 3.177 246 W HA 0.605 5.264 4.660 -0.002 0.000 0.309 246 W C 0.546 177.053 176.519 -0.021 0.000 1.224 246 W CA 0.428 57.777 57.345 0.005 0.000 1.718 246 W CB -0.138 29.306 29.460 -0.026 0.000 1.078 246 W HN 0.000 nan 8.180 nan 0.000 0.618 247 G N 0.885 109.563 108.800 -0.203 0.000 2.302 247 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.264 247 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.264 247 G C -0.136 174.694 174.900 -0.117 0.000 1.335 247 G CA -0.066 44.988 45.100 -0.077 0.000 0.982 247 G HN -0.064 nan 8.290 nan 0.000 0.473 248 N N 0.164 118.864 118.700 -0.001 0.000 2.282 248 N HA 0.150 4.888 4.740 -0.003 0.000 0.185 248 N C 0.166 175.823 175.510 0.245 0.000 1.099 248 N CA 0.417 53.453 53.050 -0.025 0.000 0.878 248 N CB 0.435 38.883 38.487 -0.063 0.000 0.993 248 N HN 0.275 nan 8.380 nan 0.000 0.481 249 K N 1.239 121.838 120.400 0.332 0.000 2.172 249 K HA 0.130 4.449 4.320 -0.003 0.000 0.276 249 K C 0.999 177.883 176.600 0.474 0.000 1.013 249 K CA -0.477 56.007 56.287 0.328 0.000 0.913 249 K CB 2.241 34.836 32.500 0.159 0.000 1.055 249 K HN -0.081 nan 8.250 nan 0.000 0.461 250 L N 2.803 124.216 121.223 0.316 0.000 2.056 250 L HA -0.139 4.199 4.340 -0.003 0.000 0.207 250 L C 0.429 177.283 176.870 -0.027 0.000 1.078 250 L CA 2.001 56.879 54.840 0.063 0.000 0.749 250 L CB 0.009 42.075 42.059 0.011 0.000 0.901 250 L HN 0.591 nan 8.230 nan 0.000 0.433 251 Q N 1.458 121.208 119.800 -0.084 0.000 2.788 251 Q HA 0.304 4.643 4.340 -0.003 0.000 0.261 251 Q C -2.318 173.562 176.000 -0.201 0.000 1.029 251 Q CA -2.111 53.556 55.803 -0.226 0.000 0.848 251 Q CB 0.867 29.445 28.738 -0.267 0.000 1.185 251 Q HN 0.235 nan 8.270 nan 0.000 0.482 252 P HA -0.039 nan 4.420 nan 0.000 0.268 252 P C -0.545 176.645 177.300 -0.184 0.000 1.204 252 P CA 0.187 63.134 63.100 -0.256 0.000 0.768 252 P CB 0.694 32.121 31.700 -0.455 0.000 0.842 253 K N 2.073 122.417 120.400 -0.093 0.000 3.130 253 K HA -0.204 4.114 4.320 -0.003 0.000 0.282 253 K C 0.984 177.556 176.600 -0.046 0.000 1.145 253 K CA 0.713 56.971 56.287 -0.048 0.000 0.831 253 K CB -2.433 30.054 32.500 -0.021 0.000 1.226 253 K HN 0.921 nan 8.250 nan 0.000 0.478 254 G N 0.181 108.935 108.800 -0.076 0.000 2.168 254 G HA2 -0.361 3.598 3.960 -0.003 0.000 0.257 254 G HA3 -0.361 3.598 3.960 -0.003 0.000 0.257 254 G C -0.203 174.631 174.900 -0.111 0.000 0.997 254 G CA 0.893 45.939 45.100 -0.089 0.000 0.708 254 G HN 0.468 nan 8.290 nan 0.000 0.520 255 Q N -0.061 119.682 119.800 -0.095 0.000 2.274 255 Q HA 0.477 4.815 4.340 -0.003 0.000 0.260 255 Q C -0.116 175.836 176.000 -0.080 0.000 0.974 255 Q CA -0.940 54.850 55.803 -0.023 0.000 0.876 255 Q CB 1.323 30.139 28.738 0.130 0.000 1.297 255 Q HN 0.473 nan 8.270 nan 0.000 0.446 256 H N 1.496 120.621 119.070 0.091 0.000 2.803 256 H HA -0.003 4.551 4.556 -0.003 0.000 0.330 256 H C -0.399 174.975 175.328 0.076 0.000 1.057 256 H CA 0.718 56.804 56.048 0.064 0.000 1.458 256 H CB 0.687 30.539 29.762 0.150 0.000 1.470 256 H HN 0.720 nan 8.280 nan 0.000 0.560 257 Y N 0.434 120.490 120.300 -0.407 0.000 2.481 257 Y HA 0.394 4.942 4.550 -0.003 0.000 0.247 257 Y C 0.580 176.051 175.900 -0.716 0.000 1.151 257 Y CA 0.130 57.800 58.100 -0.717 0.000 1.238 257 Y CB 1.031 38.412 38.460 -1.798 0.000 1.179 257 Y HN 0.703 nan 8.280 nan 0.000 0.524 258 A N -0.209 122.175 122.820 -0.726 0.000 2.612 258 A HA 0.485 4.803 4.320 -0.003 0.000 0.293 258 A C -1.537 175.443 177.584 -1.007 0.000 1.075 258 A CA -0.857 50.695 52.037 -0.808 0.000 0.680 258 A CB 0.709 19.613 19.000 -0.159 0.000 1.279 258 A HN -0.013 nan 8.150 nan 0.000 0.411 259 N N 1.091 119.319 118.700 -0.787 0.000 2.558 259 N HA 0.520 5.259 4.740 -0.003 0.000 0.233 259 N C -0.235 175.195 175.510 -0.133 0.000 1.038 259 N CA -0.161 52.672 53.050 -0.362 0.000 0.934 259 N CB -0.275 38.150 38.487 -0.103 0.000 1.175 259 N HN 0.708 nan 8.380 nan 0.000 0.512 260 I N -1.629 118.861 120.570 -0.133 0.000 3.690 260 I HA 0.671 4.839 4.170 -0.003 0.000 0.280 260 I C -0.534 175.654 176.117 0.118 0.000 1.145 260 I CA -1.158 60.110 61.300 -0.053 0.000 1.144 260 I CB 1.229 39.042 38.000 -0.311 0.000 1.378 260 I HN 0.182 nan 8.210 nan 0.000 0.478 261 W N 1.915 123.217 121.300 0.004 0.000 2.376 261 W HA 0.508 5.167 4.660 -0.002 0.000 0.322 261 W C -1.469 175.159 176.519 0.182 0.000 1.160 261 W CA -0.090 57.333 57.345 0.130 0.000 1.218 261 W CB 1.808 31.394 29.460 0.211 0.000 1.205 261 W HN 0.573 nan 8.180 nan 0.000 0.559 262 Q N 2.547 122.394 119.800 0.077 0.000 2.375 262 Q HA 0.708 5.046 4.340 -0.003 0.000 0.271 262 Q C 0.154 176.206 176.000 0.087 0.000 1.074 262 Q CA 0.072 55.999 55.803 0.205 0.000 0.808 262 Q CB 2.124 30.894 28.738 0.054 0.000 1.327 262 Q HN 0.826 nan 8.270 nan 0.000 0.441 263 G N 0.935 109.893 108.800 0.262 0.000 2.396 263 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.254 263 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.254 263 G C -1.301 173.756 174.900 0.261 0.000 1.248 263 G CA -0.855 44.370 45.100 0.208 0.000 1.033 263 G HN 0.622 nan 8.290 nan 0.000 0.502 264 E N -0.062 120.286 120.200 0.246 0.000 2.014 264 E HA 0.506 4.854 4.350 -0.003 0.000 0.275 264 E C -0.508 176.165 176.600 0.120 0.000 0.997 264 E CA -0.738 55.719 56.400 0.095 0.000 0.804 264 E CB 0.287 30.013 29.700 0.044 0.000 1.090 264 E HN 0.493 nan 8.360 nan 0.000 0.401 265 F N 6.941 126.658 119.950 -0.388 0.000 2.443 265 F HA 0.253 4.778 4.527 -0.003 0.000 0.353 265 F C -1.518 173.871 175.800 -0.684 0.000 1.101 265 F CA -1.708 55.725 58.000 -0.944 0.000 1.226 265 F CB 1.086 39.138 39.000 -1.580 0.000 1.140 265 F HN 0.429 nan 8.300 nan 0.000 0.557 266 P HA 0.009 nan 4.420 nan 0.000 0.268 266 P C 1.015 178.103 177.300 -0.354 0.000 1.329 266 P CA 0.573 62.683 63.100 -1.651 0.000 0.899 266 P CB 0.073 30.763 31.700 -1.683 0.000 1.378 267 V N -2.779 117.040 119.914 -0.160 0.000 2.488 267 V HA 0.121 4.239 4.120 -0.003 0.000 0.246 267 V C 0.633 176.802 176.094 0.125 0.000 1.046 267 V CA 1.259 63.553 62.300 -0.010 0.000 1.053 267 V CB -1.465 30.338 31.823 -0.033 0.000 0.679 267 V HN 0.001 nan 8.190 nan 0.000 0.458 268 T N 2.541 117.249 114.554 0.256 0.000 3.031 268 T HA 0.382 4.730 4.350 -0.003 0.000 0.305 268 T C -1.022 173.757 174.700 0.132 0.000 0.985 268 T CA -0.231 61.965 62.100 0.160 0.000 1.008 268 T CB 1.139 70.054 68.868 0.078 0.000 1.005 268 T HN 0.389 nan 8.240 nan 0.000 0.444 269 N N 2.000 120.517 118.700 -0.305 0.000 2.469 269 N HA 0.192 4.930 4.740 -0.003 0.000 0.253 269 N C 1.307 176.556 175.510 -0.435 0.000 0.970 269 N CA -0.439 52.054 53.050 -0.928 0.000 0.940 269 N CB 1.593 39.188 38.487 -1.487 0.000 1.128 269 N HN 0.677 nan 8.380 nan 0.000 0.503 270 T N 0.197 114.563 114.554 -0.314 0.000 3.085 270 T HA 0.105 4.453 4.350 -0.003 0.000 0.263 270 T C 1.262 175.856 174.700 -0.176 0.000 1.127 270 T CA 0.588 62.584 62.100 -0.173 0.000 1.103 270 T CB -0.429 68.383 68.868 -0.094 0.000 0.921 270 T HN 0.647 nan 8.240 nan 0.000 0.510 271 G N 1.642 110.304 108.800 -0.229 0.000 2.225 271 G HA2 -0.352 3.607 3.960 -0.003 0.000 0.267 271 G HA3 -0.352 3.607 3.960 -0.003 0.000 0.267 271 G C 0.480 175.278 174.900 -0.171 0.000 1.024 271 G CA 0.704 45.692 45.100 -0.187 0.000 0.784 271 G HN 0.664 nan 8.290 nan 0.000 0.507 272 E N 0.456 120.560 120.200 -0.161 0.000 2.097 272 E HA -0.226 4.123 4.350 -0.003 0.000 0.196 272 E C 2.018 178.476 176.600 -0.236 0.000 1.000 272 E CA 1.711 58.029 56.400 -0.135 0.000 0.804 272 E CB -0.132 29.534 29.700 -0.057 0.000 0.740 272 E HN 0.634 nan 8.360 nan 0.000 0.454 273 D N -1.565 118.593 120.400 -0.405 0.000 2.363 273 D HA 0.021 4.659 4.640 -0.003 0.000 0.226 273 D C 1.224 177.524 176.300 0.000 0.000 1.020 273 D CA 0.931 54.691 54.000 -0.399 0.000 0.892 273 D CB 0.327 40.841 40.800 -0.476 0.000 0.900 273 D HN 0.368 nan 8.370 nan 0.000 0.531 274 G N -1.235 107.453 108.800 -0.187 0.000 2.201 274 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.212 274 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.212 274 G C -0.111 174.182 174.900 -1.012 0.000 0.994 274 G CA -0.165 44.607 45.100 -0.548 0.000 0.644 274 G HN 0.270 nan 8.290 nan 0.000 0.508 275 F N 0.323 120.265 119.950 -0.015 0.000 2.607 275 F HA 0.520 5.046 4.527 -0.002 0.000 0.322 275 F C 0.880 176.645 175.800 -0.058 0.000 1.176 275 F CA -0.770 57.223 58.000 -0.010 0.000 0.977 275 F CB 1.616 40.644 39.000 0.047 0.000 1.242 275 F HN -0.029 nan 8.300 nan 0.000 0.465 276 Q N 1.779 121.607 119.800 0.046 0.000 2.089 276 Q HA 0.141 4.480 4.340 -0.003 0.000 0.195 276 Q C 1.576 177.551 176.000 -0.042 0.000 0.963 276 Q CA 1.041 56.819 55.803 -0.042 0.000 0.834 276 Q CB 0.186 28.878 28.738 -0.077 0.000 0.906 276 Q HN 0.912 nan 8.270 nan 0.000 0.452 277 G N 0.516 109.247 108.800 -0.115 0.000 2.829 277 G HA2 0.156 4.114 3.960 -0.003 0.000 0.173 277 G HA3 0.156 4.114 3.960 -0.003 0.000 0.173 277 G C -0.016 174.560 174.900 -0.539 0.000 1.476 277 G CA 0.122 44.895 45.100 -0.545 0.000 1.072 277 G HN 0.308 nan 8.290 nan 0.000 0.577 278 T N -1.841 112.474 114.554 -0.397 0.000 2.802 278 T HA 0.548 4.896 4.350 -0.003 0.000 0.305 278 T C 0.131 174.758 174.700 -0.120 0.000 1.053 278 T CA 0.206 62.242 62.100 -0.107 0.000 1.058 278 T CB 1.247 70.175 68.868 0.100 0.000 0.988 278 T HN 1.032 nan 8.240 nan 0.000 0.539 279 A N 1.874 124.381 122.820 -0.522 0.000 2.350 279 A HA 0.803 5.121 4.320 -0.003 0.000 0.318 279 A C -2.745 174.145 177.584 -1.156 0.000 1.132 279 A CA -2.505 48.818 52.037 -1.189 0.000 0.811 279 A CB 0.499 18.595 19.000 -1.507 0.000 1.313 279 A HN 0.672 nan 8.150 nan 0.000 0.454 280 P HA 0.055 nan 4.420 nan 0.000 0.267 280 P C 1.271 178.293 177.300 -0.463 0.000 1.201 280 P CA 0.252 62.962 63.100 -0.650 0.000 0.775 280 P CB 0.374 31.863 31.700 -0.351 0.000 0.854 281 V N -0.587 119.070 119.914 -0.429 0.000 2.913 281 V HA -0.156 3.962 4.120 -0.003 0.000 0.260 281 V C 0.995 176.920 176.094 -0.281 0.000 1.098 281 V CA 2.067 64.166 62.300 -0.335 0.000 1.121 281 V CB -1.352 30.233 31.823 -0.395 0.000 0.714 281 V HN 0.509 nan 8.190 nan 0.000 0.487 282 D N 0.707 120.826 120.400 -0.468 0.000 2.388 282 D HA 0.392 5.030 4.640 -0.003 0.000 0.221 282 D C 0.730 176.923 176.300 -0.178 0.000 1.133 282 D CA 0.365 54.115 54.000 -0.417 0.000 0.831 282 D CB 0.005 40.482 40.800 -0.539 0.000 0.962 282 D HN 0.669 nan 8.370 nan 0.000 0.502 283 A N 0.071 122.813 122.820 -0.129 0.000 2.332 283 A HA 0.560 4.879 4.320 -0.003 0.000 0.258 283 A C -0.081 177.569 177.584 0.111 0.000 1.087 283 A CA -0.356 51.585 52.037 -0.160 0.000 0.802 283 A CB -0.085 18.665 19.000 -0.416 0.000 1.042 283 A HN 0.150 nan 8.150 nan 0.000 0.489 284 F N -2.539 117.417 119.950 0.010 0.000 2.183 284 F HA -0.127 4.398 4.527 -0.003 0.000 0.318 284 F C -2.387 173.358 175.800 -0.092 0.000 1.197 284 F CA 0.519 58.472 58.000 -0.078 0.000 0.913 284 F CB -1.437 37.498 39.000 -0.109 0.000 4.134 284 F HN 0.469 nan 8.300 nan 0.000 0.138 285 P HA 0.234 nan 4.420 nan 0.000 0.272 285 P C -2.403 174.691 177.300 -0.343 0.000 1.223 285 P CA -0.856 62.070 63.100 -0.291 0.000 0.784 285 P CB 0.350 31.672 31.700 -0.630 0.000 0.923 286 P HA 0.092 nan 4.420 nan 0.000 0.276 286 P C -0.526 176.602 177.300 -0.286 0.000 1.244 286 P CA -0.188 62.462 63.100 -0.751 0.000 0.801 286 P CB 0.501 31.708 31.700 -0.821 0.000 1.006 287 N N -0.149 118.421 118.700 -0.216 0.000 2.431 287 N HA 0.083 4.821 4.740 -0.003 0.000 0.289 287 N C 1.540 176.960 175.510 -0.151 0.000 1.277 287 N CA 0.022 53.013 53.050 -0.099 0.000 0.972 287 N CB -1.141 37.282 38.487 -0.107 0.000 1.143 287 N HN 0.428 nan 8.380 nan 0.000 0.578 288 G N -1.728 106.948 108.800 -0.207 0.000 2.470 288 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.220 288 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.220 288 G C 0.305 175.127 174.900 -0.129 0.000 1.121 288 G CA 0.627 45.602 45.100 -0.208 0.000 0.766 288 G HN 0.556 nan 8.290 nan 0.000 0.553 289 Y N -0.164 120.028 120.300 -0.181 0.000 2.457 289 Y HA 0.362 4.910 4.550 -0.003 0.000 0.263 289 Y C 1.955 177.736 175.900 -0.197 0.000 1.164 289 Y CA -0.934 57.039 58.100 -0.212 0.000 1.274 289 Y CB 0.097 38.382 38.460 -0.292 0.000 1.097 289 Y HN 0.251 nan 8.280 nan 0.000 0.523 290 G N 0.502 109.262 108.800 -0.066 0.000 2.132 290 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.228 290 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.228 290 G C -0.224 174.564 174.900 -0.187 0.000 1.000 290 G CA -0.141 44.885 45.100 -0.124 0.000 0.693 290 G HN 0.227 nan 8.290 nan 0.000 0.515 291 L N -0.104 120.988 121.223 -0.219 0.000 2.307 291 L HA 0.668 5.006 4.340 -0.003 0.000 0.282 291 L C 0.100 176.810 176.870 -0.268 0.000 1.051 291 L CA -1.301 53.433 54.840 -0.178 0.000 0.804 291 L CB 0.963 42.932 42.059 -0.149 0.000 1.197 291 L HN 0.079 nan 8.230 nan 0.000 0.431 292 Y N 1.916 122.171 120.300 -0.076 0.000 2.360 292 Y HA 0.276 4.824 4.550 -0.003 0.000 0.337 292 Y C 0.736 176.666 175.900 0.049 0.000 1.039 292 Y CA -0.863 57.251 58.100 0.025 0.000 1.109 292 Y CB 1.169 39.695 38.460 0.110 0.000 1.201 292 Y HN 0.606 nan 8.280 nan 0.000 0.458 293 N N 1.683 120.498 118.700 0.193 0.000 2.725 293 N HA -0.258 4.480 4.740 -0.003 0.000 0.249 293 N C 0.889 176.480 175.510 0.134 0.000 1.103 293 N CA 0.852 53.990 53.050 0.146 0.000 0.707 293 N CB -0.886 37.685 38.487 0.141 0.000 1.043 293 N HN 0.757 nan 8.380 nan 0.000 0.553 294 I N 0.106 120.735 120.570 0.099 0.000 2.394 294 I HA -0.113 4.055 4.170 -0.003 0.000 0.251 294 I C 1.025 177.271 176.117 0.215 0.000 1.136 294 I CA 0.854 62.198 61.300 0.072 0.000 1.425 294 I CB 0.310 38.194 38.000 -0.194 0.000 1.079 294 I HN 0.186 nan 8.210 nan 0.000 0.425 295 V N -0.507 119.512 119.914 0.176 0.000 2.612 295 V HA 0.886 5.004 4.120 -0.003 0.000 0.301 295 V C 0.389 176.539 176.094 0.094 0.000 1.046 295 V CA -0.241 62.165 62.300 0.177 0.000 0.946 295 V CB 0.387 32.329 31.823 0.198 0.000 1.003 295 V HN 0.608 nan 8.190 nan 0.000 0.459 296 G N 2.833 111.633 108.800 -0.001 0.000 2.828 296 G HA2 0.043 4.002 3.960 -0.003 0.000 0.463 296 G HA3 0.043 4.002 3.960 -0.003 0.000 0.463 296 G C 0.019 174.911 174.900 -0.013 0.000 1.394 296 G CA 0.984 46.049 45.100 -0.058 0.000 0.862 296 G HN 2.242 nan 8.290 nan 0.000 0.540 297 N N -2.097 116.621 118.700 0.031 0.000 2.945 297 N HA -0.001 4.737 4.740 -0.003 0.000 0.209 297 N C 0.667 176.297 175.510 0.200 0.000 0.546 297 N CA 3.503 56.624 53.050 0.119 0.000 1.825 297 N CB -1.483 37.032 38.487 0.047 0.000 1.560 297 N HN 2.493 nan 8.380 nan 0.000 0.369 298 A N -0.852 122.058 122.820 0.151 0.000 2.324 298 A HA 0.574 4.892 4.320 -0.003 0.000 0.330 298 A C -0.484 177.182 177.584 0.136 0.000 1.165 298 A CA -0.245 51.900 52.037 0.179 0.000 0.813 298 A CB 0.129 19.236 19.000 0.179 0.000 1.197 298 A HN 0.399 nan 8.150 nan 0.000 0.484 299 W N 0.800 122.107 121.300 0.011 0.000 2.226 299 W HA 0.295 4.953 4.660 -0.003 0.000 0.352 299 W C 0.521 177.010 176.519 -0.049 0.000 1.277 299 W CA 0.933 58.241 57.345 -0.062 0.000 1.305 299 W CB 0.460 29.805 29.460 -0.193 0.000 1.193 299 W HN 0.593 nan 8.180 nan 0.000 0.596 300 E N 1.287 121.632 120.200 0.242 0.000 2.241 300 E HA 0.131 4.480 4.350 -0.003 0.000 0.263 300 E C -1.282 175.396 176.600 0.130 0.000 0.882 300 E CA -0.872 55.660 56.400 0.220 0.000 0.769 300 E CB 0.896 30.834 29.700 0.396 0.000 1.185 300 E HN 0.307 nan 8.360 nan 0.000 0.415 301 W N 2.316 123.743 121.300 0.213 0.000 2.170 301 W HA 0.091 4.750 4.660 -0.003 0.000 0.342 301 W C 1.096 177.703 176.519 0.146 0.000 1.294 301 W CA 0.180 57.626 57.345 0.168 0.000 1.246 301 W CB 0.765 30.320 29.460 0.157 0.000 1.156 301 W HN 0.412 nan 8.180 nan 0.000 0.572 302 T N -2.257 112.579 114.554 0.469 0.000 2.888 302 T HA 0.327 4.676 4.350 -0.003 0.000 0.288 302 T C 0.902 175.865 174.700 0.439 0.000 1.063 302 T CA -0.285 62.023 62.100 0.347 0.000 1.010 302 T CB 1.326 70.331 68.868 0.228 0.000 1.214 302 T HN 0.400 nan 8.240 nan 0.000 0.533 303 S N -0.747 115.144 115.700 0.318 0.000 2.489 303 S HA 0.087 4.555 4.470 -0.003 0.000 0.228 303 S C 0.082 174.812 174.600 0.217 0.000 0.995 303 S CA -0.015 58.396 58.200 0.352 0.000 0.934 303 S CB -0.688 62.623 63.200 0.184 0.000 0.771 303 S HN 0.757 nan 8.310 nan 0.000 0.522 304 D N 1.490 121.990 120.400 0.168 0.000 2.382 304 D HA 0.279 4.917 4.640 -0.003 0.000 0.245 304 D C -0.453 175.880 176.300 0.055 0.000 1.120 304 D CA -0.128 53.937 54.000 0.108 0.000 0.890 304 D CB 0.240 41.139 40.800 0.166 0.000 1.201 304 D HN 0.436 nan 8.370 nan 0.000 0.433 305 W N 1.648 122.984 121.300 0.060 0.000 2.158 305 W HA 0.103 4.761 4.660 -0.003 0.000 0.339 305 W C 0.651 177.254 176.519 0.141 0.000 1.294 305 W CA -0.939 56.432 57.345 0.044 0.000 1.231 305 W CB 0.459 29.926 29.460 0.012 0.000 1.143 305 W HN 0.282 nan 8.180 nan 0.000 0.571 306 W N 4.156 125.630 121.300 0.291 0.000 2.287 306 W HA 0.414 5.073 4.660 -0.003 0.000 0.313 306 W C -0.819 175.764 176.519 0.107 0.000 1.267 306 W CA -0.035 57.404 57.345 0.157 0.000 1.201 306 W CB 1.436 30.955 29.460 0.097 0.000 1.196 306 W HN 0.229 nan 8.180 nan 0.000 0.536 307 T N 3.789 118.047 114.554 -0.493 0.000 2.864 307 T HA 0.337 4.686 4.350 -0.003 0.000 0.299 307 T C 0.182 174.253 174.700 -1.048 0.000 1.166 307 T CA -0.367 61.382 62.100 -0.585 0.000 1.007 307 T CB 1.336 70.062 68.868 -0.237 0.000 1.219 307 T HN 0.509 nan 8.240 nan 0.000 0.506 308 V N 0.408 119.786 119.914 -0.895 0.000 3.578 308 V HA 0.518 4.636 4.120 -0.003 0.000 0.290 308 V C 0.144 175.575 176.094 -1.106 0.000 1.376 308 V CA 0.063 61.790 62.300 -0.956 0.000 1.083 308 V CB -0.565 30.881 31.823 -0.627 0.000 0.911 308 V HN 0.774 nan 8.190 nan 0.000 0.433 309 H N 2.750 121.405 119.070 -0.691 0.000 2.685 309 H HA 0.582 5.136 4.556 -0.003 0.000 0.286 309 H C -0.693 174.324 175.328 -0.517 0.000 1.102 309 H CA -0.225 55.526 56.048 -0.494 0.000 1.254 309 H CB 0.362 29.970 29.762 -0.257 0.000 1.397 309 H HN 0.523 nan 8.280 nan 0.000 0.473 310 H N 0.689 119.742 119.070 -0.027 0.000 2.524 310 H HA 0.198 4.752 4.556 -0.003 0.000 0.353 310 H C 0.246 175.558 175.328 -0.028 0.000 1.136 310 H CA -0.543 55.478 56.048 -0.045 0.000 1.193 310 H CB 2.142 31.854 29.762 -0.082 0.000 1.558 310 H HN 0.431 nan 8.280 nan 0.000 0.515 311 S N 0.532 116.286 115.700 0.090 0.000 2.652 311 S HA 0.166 4.634 4.470 -0.003 0.000 0.270 311 S C 1.341 175.952 174.600 0.018 0.000 1.243 311 S CA -0.395 57.827 58.200 0.035 0.000 0.999 311 S CB 0.678 63.886 63.200 0.013 0.000 0.973 311 S HN 0.496 nan 8.310 nan 0.000 0.544 312 V N 0.722 120.634 119.914 -0.002 0.000 3.623 312 V HA 0.223 4.341 4.120 -0.003 0.000 0.271 312 V C 0.807 176.882 176.094 -0.032 0.000 1.248 312 V CA 0.404 62.691 62.300 -0.022 0.000 1.156 312 V CB -1.656 30.154 31.823 -0.021 0.000 0.870 312 V HN 0.887 nan 8.190 nan 0.000 0.453 313 E N 1.212 121.398 120.200 -0.024 0.000 2.437 313 E HA 0.065 4.413 4.350 -0.003 0.000 0.263 313 E C -0.564 176.012 176.600 -0.041 0.000 1.030 313 E CA -0.283 56.101 56.400 -0.027 0.000 0.934 313 E CB 0.440 30.129 29.700 -0.019 0.000 0.943 313 E HN 0.663 nan 8.360 nan 0.000 0.444 314 E N 1.734 121.909 120.200 -0.042 0.000 2.344 314 E HA 0.117 4.466 4.350 -0.003 0.000 0.270 314 E C -0.290 176.283 176.600 -0.045 0.000 1.021 314 E CA 0.093 56.461 56.400 -0.053 0.000 0.887 314 E CB 1.085 30.758 29.700 -0.046 0.000 0.997 314 E HN 0.666 nan 8.360 nan 0.000 0.429 315 T N 0.020 114.541 114.554 -0.054 0.000 2.901 315 T HA 0.589 4.938 4.350 -0.003 0.000 0.293 315 T C -0.958 173.720 174.700 -0.036 0.000 1.084 315 T CA -1.010 61.067 62.100 -0.038 0.000 1.008 315 T CB 1.250 70.098 68.868 -0.033 0.000 1.170 315 T HN 0.205 nan 8.240 nan 0.000 0.509 316 L N 2.126 123.336 121.223 -0.022 0.000 2.343 316 L HA 0.544 4.882 4.340 -0.003 0.000 0.278 316 L C -0.251 176.611 176.870 -0.013 0.000 0.996 316 L CA 0.027 54.856 54.840 -0.019 0.000 0.831 316 L CB 0.682 42.733 42.059 -0.014 0.000 1.232 316 L HN 0.835 nan 8.230 nan 0.000 0.413 317 N N 3.472 122.162 118.700 -0.016 0.000 2.705 317 N HA -0.147 4.591 4.740 -0.003 0.000 0.255 317 N C -2.327 173.181 175.510 -0.004 0.000 1.008 317 N CA 0.779 53.816 53.050 -0.021 0.000 0.742 317 N CB -1.209 37.261 38.487 -0.029 0.000 0.906 317 N HN 0.539 nan 8.380 nan 0.000 0.541 318 P HA 0.069 nan 4.420 nan 0.000 0.271 318 P C 0.314 177.636 177.300 0.037 0.000 1.218 318 P CA 0.096 63.208 63.100 0.021 0.000 0.780 318 P CB 0.836 32.547 31.700 0.017 0.000 0.901 319 K N 1.069 121.499 120.400 0.050 0.000 2.374 319 K HA 0.338 4.657 4.320 -0.003 0.000 0.202 319 K C 0.961 177.619 176.600 0.097 0.000 1.040 319 K CA 0.157 56.484 56.287 0.068 0.000 1.085 319 K CB 0.301 32.840 32.500 0.065 0.000 0.873 319 K HN 0.849 nan 8.250 nan 0.000 0.539 320 G N 2.974 111.832 108.800 0.096 0.000 2.760 320 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.246 320 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.246 320 G C -2.768 172.217 174.900 0.142 0.000 1.359 320 G CA -1.076 44.099 45.100 0.124 0.000 0.861 320 G HN 0.017 nan 8.290 nan 0.000 0.541 321 P HA 0.306 nan 4.420 nan 0.000 0.274 321 P C -1.777 175.643 177.300 0.200 0.000 1.231 321 P CA -1.086 62.094 63.100 0.133 0.000 0.790 321 P CB 0.849 32.600 31.700 0.086 0.000 0.951 322 P HA -0.043 nan 4.420 nan 0.000 0.229 322 P C 0.257 177.610 177.300 0.088 0.000 1.160 322 P CA 0.888 64.076 63.100 0.146 0.000 0.777 322 P CB 0.278 32.018 31.700 0.066 0.000 0.814 323 S N -2.218 113.382 115.700 -0.165 0.000 2.651 323 S HA 0.824 5.292 4.470 -0.003 0.000 0.279 323 S C -0.260 173.764 174.600 -0.959 0.000 1.148 323 S CA -0.181 57.621 58.200 -0.663 0.000 0.837 323 S CB 2.164 65.132 63.200 -0.387 0.000 1.138 323 S HN 0.324 nan 8.310 nan 0.000 0.478 324 G N 0.083 108.002 108.800 -1.467 0.000 2.320 324 G HA2 0.421 4.379 3.960 -0.003 0.000 0.296 324 G HA3 0.421 4.379 3.960 -0.003 0.000 0.296 324 G C -0.678 173.596 174.900 -1.045 0.000 1.306 324 G CA -0.220 44.317 45.100 -0.937 0.000 0.836 324 G HN 0.903 nan 8.290 nan 0.000 0.517 325 K N -1.235 118.961 120.400 -0.339 0.000 2.474 325 K HA 0.352 4.670 4.320 -0.003 0.000 0.204 325 K C -0.639 176.078 176.600 0.195 0.000 1.220 325 K CA 0.029 56.251 56.287 -0.107 0.000 0.966 325 K CB 0.985 33.442 32.500 -0.072 0.000 1.049 325 K HN 0.251 nan 8.250 nan 0.000 0.554 326 D N 0.896 121.459 120.400 0.272 0.000 2.340 326 D HA 0.351 4.989 4.640 -0.003 0.000 0.240 326 D C -0.613 175.883 176.300 0.327 0.000 1.001 326 D CA -0.581 53.548 54.000 0.215 0.000 0.888 326 D CB 1.481 42.276 40.800 -0.009 0.000 1.310 326 D HN -0.091 nan 8.370 nan 0.000 0.474 327 R N 0.330 120.891 120.500 0.102 0.000 2.643 327 R HA 0.556 4.894 4.340 -0.003 0.000 0.272 327 R C -0.639 175.823 176.300 0.270 0.000 0.995 327 R CA -0.878 55.239 56.100 0.027 0.000 1.032 327 R CB 1.154 31.161 30.300 -0.488 0.000 1.126 327 R HN 0.207 nan 8.270 nan 0.000 0.505 328 V N 2.945 123.048 119.914 0.316 0.000 2.530 328 V HA 0.186 4.305 4.120 -0.003 0.000 0.282 328 V C 0.503 176.733 176.094 0.228 0.000 1.048 328 V CA -0.251 62.244 62.300 0.325 0.000 0.997 328 V CB 0.821 32.842 31.823 0.330 0.000 0.987 328 V HN 0.658 nan 8.190 nan 0.000 0.477 329 K N 4.511 124.920 120.400 0.014 0.000 2.267 329 K HA 0.794 5.112 4.320 -0.003 0.000 0.246 329 K C -1.140 175.458 176.600 -0.003 0.000 0.954 329 K CA -1.181 55.040 56.287 -0.111 0.000 0.824 329 K CB 2.415 34.624 32.500 -0.484 0.000 1.167 329 K HN 0.301 nan 8.250 nan 0.000 0.431 330 K N 0.196 120.539 120.400 -0.095 0.000 2.443 330 K HA 0.445 4.763 4.320 -0.003 0.000 0.251 330 K C 0.262 176.652 176.600 -0.351 0.000 0.972 330 K CA -0.381 55.668 56.287 -0.397 0.000 0.833 330 K CB 1.728 33.257 32.500 -1.619 0.000 1.317 330 K HN 0.972 nan 8.250 nan 0.000 0.441 331 G N 0.144 108.731 108.800 -0.356 0.000 2.213 331 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.236 331 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.236 331 G C 0.561 175.181 174.900 -0.465 0.000 0.991 331 G CA 0.400 45.443 45.100 -0.094 0.000 0.629 331 G HN 1.304 nan 8.290 nan 0.000 0.517 332 G N -1.068 106.864 108.800 -1.447 0.000 2.804 332 G HA2 0.381 4.339 3.960 -0.003 0.000 0.230 332 G HA3 0.381 4.339 3.960 -0.003 0.000 0.230 332 G C 0.230 174.525 174.900 -1.007 0.000 1.386 332 G CA 1.126 45.267 45.100 -1.599 0.000 0.875 332 G HN 2.570 nan 8.290 nan 0.000 0.557 333 S N -2.149 113.172 115.700 -0.632 0.000 2.776 333 S HA 0.663 5.132 4.470 -0.003 0.000 0.292 333 S C 0.768 175.300 174.600 -0.112 0.000 1.187 333 S CA 0.349 58.370 58.200 -0.298 0.000 0.834 333 S CB 0.792 63.844 63.200 -0.246 0.000 1.199 333 S HN 2.176 nan 8.310 nan 0.000 0.514 334 Y N 0.316 120.642 120.300 0.044 0.000 2.569 334 Y HA 0.264 4.813 4.550 -0.003 0.000 0.293 334 Y C 0.925 176.953 175.900 0.213 0.000 1.144 334 Y CA -0.003 58.155 58.100 0.097 0.000 1.321 334 Y CB -0.434 38.103 38.460 0.128 0.000 0.982 334 Y HN 0.292 nan 8.280 nan 0.000 0.558 338 R N 1.486 121.902 120.500 -0.141 0.000 2.139 338 R HA -0.148 4.190 4.340 -0.003 0.000 0.243 338 R C 1.818 178.163 176.300 0.076 0.000 1.145 338 R CA 2.490 58.523 56.100 -0.112 0.000 0.976 338 R CB -0.305 29.830 30.300 -0.275 0.000 0.866 338 R HN 0.534 nan 8.270 nan 0.000 0.449 339 S N -1.339 114.617 115.700 0.428 0.000 2.447 339 S HA -0.153 4.316 4.470 -0.003 0.000 0.233 339 S C 1.584 176.335 174.600 0.252 0.000 1.006 339 S CA 0.996 59.381 58.200 0.307 0.000 0.957 339 S CB -0.381 62.989 63.200 0.283 0.000 0.773 339 S HN 0.719 nan 8.310 nan 0.000 0.507 340 Y N -1.346 118.969 120.300 0.026 0.000 2.449 340 Y HA 0.570 5.118 4.550 -0.003 0.000 0.278 340 Y C 0.383 176.282 175.900 -0.001 0.000 1.066 340 Y CA -0.150 57.941 58.100 -0.014 0.000 1.166 340 Y CB 0.437 38.834 38.460 -0.106 0.000 1.346 340 Y HN 0.242 nan 8.280 nan 0.000 0.562 341 S N 0.779 115.979 115.700 -0.834 0.000 2.423 341 S HA 0.201 4.669 4.470 -0.003 0.000 0.213 341 S C -1.967 172.488 174.600 -0.242 0.000 1.131 341 S CA -0.426 57.403 58.200 -0.618 0.000 1.155 341 S CB -0.243 62.344 63.200 -1.021 0.000 1.202 341 S HN 0.315 nan 8.310 nan 0.000 0.441 342 Y N 5.032 125.174 120.300 -0.263 0.000 2.826 342 Y HA 0.458 5.006 4.550 -0.003 0.000 0.371 342 Y C 0.773 176.421 175.900 -0.419 0.000 1.252 342 Y CA -0.744 57.146 58.100 -0.350 0.000 1.813 342 Y CB -0.367 37.945 38.460 -0.246 0.000 1.913 342 Y HN 0.661 nan 8.280 nan 0.000 0.447 343 R N 1.736 122.076 120.500 -0.267 0.000 2.577 343 R HA 0.062 4.400 4.340 -0.003 0.000 0.344 343 R C -0.369 175.761 176.300 -0.284 0.000 1.037 343 R CA -0.030 55.921 56.100 -0.248 0.000 1.102 343 R CB 0.092 30.380 30.300 -0.020 0.000 1.313 343 R HN 0.505 nan 8.270 nan 0.000 0.561 344 Y N -0.765 119.466 120.300 -0.115 0.000 2.801 344 Y HA 0.448 4.996 4.550 -0.003 0.000 0.340 344 Y C -0.068 175.880 175.900 0.081 0.000 1.088 344 Y CA -0.932 57.129 58.100 -0.065 0.000 1.444 344 Y CB -0.192 38.248 38.460 -0.032 0.000 1.251 344 Y HN -0.295 nan 8.280 nan 0.000 0.522 345 R N -0.866 119.542 120.500 -0.153 0.000 2.604 345 R HA 0.358 4.696 4.340 -0.003 0.000 0.287 345 R C 0.228 176.493 176.300 -0.058 0.000 0.970 345 R CA -0.543 55.457 56.100 -0.166 0.000 0.946 345 R CB 1.122 31.137 30.300 -0.476 0.000 1.127 345 R HN 0.393 nan 8.270 nan 0.000 0.473 346 c N 1.129 119.708 118.600 -0.035 0.000 2.422 346 c HA -0.127 4.441 4.570 -0.003 0.000 0.279 346 c C 2.454 176.625 174.090 0.135 0.000 1.305 346 c CA 1.384 57.790 56.329 0.128 0.000 1.757 346 c CB -0.912 41.622 42.510 0.040 0.000 1.962 346 c HN 0.942 nan 8.230 nan 0.000 0.499 347 A N 0.354 123.164 122.820 -0.016 0.000 2.119 347 A HA 0.427 4.745 4.320 -0.003 0.000 0.217 347 A C 1.387 178.956 177.584 -0.025 0.000 1.153 347 A CA 1.026 53.050 52.037 -0.022 0.000 0.692 347 A CB -0.494 18.445 19.000 -0.103 0.000 0.799 347 A HN 0.565 nan 8.150 nan 0.000 0.458 348 A N 0.544 123.328 122.820 -0.060 0.000 2.386 348 A HA 0.534 4.853 4.320 -0.003 0.000 0.246 348 A C 0.585 178.215 177.584 0.077 0.000 1.089 348 A CA 0.242 52.258 52.037 -0.034 0.000 0.790 348 A CB 0.106 19.041 19.000 -0.107 0.000 1.042 348 A HN 0.790 nan 8.150 nan 0.000 0.497 349 R N -0.287 120.318 120.500 0.175 0.000 2.634 349 R HA 0.676 5.014 4.340 -0.003 0.000 0.263 349 R C -1.294 175.215 176.300 0.348 0.000 1.060 349 R CA -0.535 55.734 56.100 0.283 0.000 0.898 349 R CB 0.897 31.367 30.300 0.283 0.000 1.253 349 R HN 0.589 nan 8.270 nan 0.000 0.461 350 S N 0.527 116.329 115.700 0.170 0.000 2.880 350 S HA 0.584 5.053 4.470 -0.003 0.000 0.308 350 S C -1.666 172.610 174.600 -0.540 0.000 1.195 350 S CA -0.681 57.335 58.200 -0.306 0.000 0.866 350 S CB 1.975 64.858 63.200 -0.528 0.000 1.254 350 S HN 0.760 nan 8.310 nan 0.000 0.571 351 Q N 0.801 120.122 119.800 -0.799 0.000 2.633 351 Q HA 0.554 4.892 4.340 -0.003 0.000 0.289 351 Q C -2.058 173.625 176.000 -0.529 0.000 0.940 351 Q CA -0.623 54.804 55.803 -0.627 0.000 0.785 351 Q CB 0.857 29.062 28.738 -0.888 0.000 1.467 351 Q HN 0.752 nan 8.270 nan 0.000 0.401 352 N N -0.586 117.964 118.700 -0.251 0.000 2.591 352 N HA 0.475 5.214 4.740 -0.003 0.000 0.263 352 N C -1.452 174.116 175.510 0.096 0.000 1.308 352 N CA -0.379 52.596 53.050 -0.124 0.000 0.837 352 N CB 2.068 40.475 38.487 -0.133 0.000 1.548 352 N HN 0.815 nan 8.380 nan 0.000 0.493 353 T N -1.129 113.463 114.554 0.063 0.000 2.940 353 T HA 0.120 4.468 4.350 -0.003 0.000 0.309 353 T C -1.765 173.016 174.700 0.136 0.000 1.056 353 T CA -0.889 61.264 62.100 0.087 0.000 1.137 353 T CB 0.753 69.658 68.868 0.061 0.000 0.976 353 T HN 0.292 nan 8.240 nan 0.000 0.547 354 P HA -0.071 nan 4.420 nan 0.000 0.222 354 P C 0.793 178.108 177.300 0.026 0.000 1.147 354 P CA 1.006 63.995 63.100 -0.186 0.000 0.790 354 P CB -0.045 31.420 31.700 -0.392 0.000 0.780 355 D N -1.676 118.813 120.400 0.148 0.000 2.328 355 D HA 0.027 4.665 4.640 -0.003 0.000 0.221 355 D C 0.192 176.685 176.300 0.321 0.000 1.072 355 D CA -0.081 54.082 54.000 0.272 0.000 0.850 355 D CB -0.542 40.475 40.800 0.361 0.000 0.922 355 D HN -0.063 nan 8.370 nan 0.000 0.516 356 S N -0.071 115.813 115.700 0.306 0.000 2.592 356 S HA 0.544 5.013 4.470 -0.003 0.000 0.271 356 S C 0.159 175.011 174.600 0.419 0.000 1.326 356 S CA -0.539 57.850 58.200 0.315 0.000 1.024 356 S CB 1.087 64.439 63.200 0.254 0.000 0.921 356 S HN 0.475 nan 8.310 nan 0.000 0.527 357 S N -0.146 115.767 115.700 0.354 0.000 2.550 357 S HA 0.902 5.371 4.470 -0.003 0.000 0.270 357 S C -0.930 173.861 174.600 0.319 0.000 1.145 357 S CA -0.790 57.632 58.200 0.369 0.000 0.852 357 S CB 1.699 65.156 63.200 0.427 0.000 1.119 357 S HN 1.153 nan 8.310 nan 0.000 0.465 358 A N 0.827 123.769 122.820 0.205 0.000 2.610 358 A HA 0.786 5.104 4.320 -0.003 0.000 0.291 358 A C 0.396 177.900 177.584 -0.134 0.000 1.086 358 A CA -0.192 51.910 52.037 0.110 0.000 0.677 358 A CB 0.657 19.525 19.000 -0.220 0.000 1.278 358 A HN 1.832 nan 8.150 nan 0.000 0.414 359 S N 0.128 115.869 115.700 0.067 0.000 2.660 359 S HA -0.027 4.441 4.470 -0.003 0.000 0.223 359 S C 0.504 175.310 174.600 0.343 0.000 0.963 359 S CA 1.034 59.255 58.200 0.034 0.000 0.932 359 S CB -0.552 62.947 63.200 0.497 0.000 0.775 359 S HN 1.056 nan 8.310 nan 0.000 0.531 360 N N 0.423 119.311 118.700 0.313 0.000 2.305 360 N HA 0.240 4.978 4.740 -0.003 0.000 0.248 360 N C -0.663 175.006 175.510 0.265 0.000 1.290 360 N CA -0.526 52.709 53.050 0.307 0.000 0.873 360 N CB 0.089 38.709 38.487 0.222 0.000 1.261 360 N HN 0.404 nan 8.380 nan 0.000 0.504 361 L N 0.169 121.478 121.223 0.144 0.000 2.406 361 L HA 0.907 5.245 4.340 -0.003 0.000 0.272 361 L C -0.034 176.910 176.870 0.124 0.000 0.980 361 L CA -0.348 54.531 54.840 0.065 0.000 0.831 361 L CB 1.523 43.479 42.059 -0.173 0.000 1.253 361 L HN 0.190 nan 8.230 nan 0.000 0.406 362 G N 3.172 112.079 108.800 0.179 0.000 3.214 362 G HA2 0.759 4.717 3.960 -0.003 0.000 0.188 362 G HA3 0.759 4.717 3.960 -0.003 0.000 0.188 362 G C -1.212 173.982 174.900 0.490 0.000 1.126 362 G CA -0.002 45.277 45.100 0.298 0.000 0.796 362 G HN 0.893 nan 8.290 nan 0.000 0.631 363 F N -1.502 118.551 119.950 0.173 0.000 2.842 363 F HA 0.760 5.285 4.527 -0.003 0.000 0.319 363 F C -0.973 174.939 175.800 0.187 0.000 1.159 363 F CA -1.425 56.713 58.000 0.230 0.000 0.902 363 F CB 1.175 40.341 39.000 0.277 0.000 1.311 363 F HN 0.801 nan 8.300 nan 0.000 0.453 364 R N 0.955 121.633 120.500 0.297 0.000 2.867 364 R HA 0.920 5.258 4.340 -0.003 0.000 0.268 364 R C -1.729 174.797 176.300 0.378 0.000 1.014 364 R CA -0.719 55.490 56.100 0.181 0.000 0.946 364 R CB 1.585 31.996 30.300 0.184 0.000 1.208 364 R HN 0.877 nan 8.270 nan 0.000 0.477 365 c N 0.381 119.169 118.600 0.314 0.000 2.345 365 c HA 0.972 5.540 4.570 -0.003 0.000 0.370 365 c C 0.264 174.516 174.090 0.269 0.000 1.209 365 c CA -0.166 56.355 56.329 0.320 0.000 2.133 365 c CB 1.303 44.003 42.510 0.316 0.000 2.293 365 c HN 0.953 nan 8.230 nan 0.000 0.544 366 A N 0.171 123.147 122.820 0.261 0.000 2.530 366 A HA 1.028 5.346 4.320 -0.003 0.000 0.288 366 A C -1.046 176.691 177.584 0.255 0.000 1.172 366 A CA -0.152 52.071 52.037 0.311 0.000 0.733 366 A CB 1.269 20.512 19.000 0.405 0.000 1.320 366 A HN 1.899 nan 8.150 nan 0.000 0.419 367 A N -0.577 122.440 122.820 0.327 0.000 2.589 367 A HA 0.590 4.908 4.320 -0.003 0.000 0.296 367 A C -0.351 177.427 177.584 0.324 0.000 1.062 367 A CA -0.282 51.896 52.037 0.235 0.000 0.686 367 A CB 0.633 19.717 19.000 0.140 0.000 1.282 367 A HN 0.626 nan 8.150 nan 0.000 0.404 368 D N 0.334 120.865 120.400 0.218 0.000 2.144 368 D HA -0.019 4.619 4.640 -0.003 0.000 0.200 368 D C 0.620 177.095 176.300 0.291 0.000 0.978 368 D CA 1.389 55.529 54.000 0.232 0.000 0.833 368 D CB 0.311 41.187 40.800 0.127 0.000 0.961 368 D HN 0.501 nan 8.370 nan 0.000 0.470 369 R N -0.681 119.936 120.500 0.195 0.000 2.855 369 R HA 0.479 4.817 4.340 -0.003 0.000 0.266 369 R C -0.671 175.534 176.300 -0.157 0.000 1.034 369 R CA -0.857 55.306 56.100 0.105 0.000 0.944 369 R CB 1.793 32.124 30.300 0.052 0.000 1.219 369 R HN -0.124 nan 8.270 nan 0.000 0.474 370 L N 3.376 124.335 121.223 -0.439 0.000 2.455 370 L HA 0.184 4.522 4.340 -0.003 0.000 0.272 370 L C -1.457 175.276 176.870 -0.229 0.000 1.174 370 L CA -1.125 53.429 54.840 -0.477 0.000 0.869 370 L CB -0.000 41.762 42.059 -0.495 0.000 1.130 370 L HN 0.449 nan 8.230 nan 0.000 0.474 371 P HA 0.000 nan 4.420 nan 0.000 0.216 371 P CA 0.000 63.016 63.100 -0.140 0.000 0.800 371 P CB 0.000 31.620 31.700 -0.134 0.000 0.726