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 1y1e_1_X DATA FIRST_RESID 86 DATA SEQUENCE LAHSKMVPIP AGVFTMGTDD PQIKQDGEAP ARRVTIDAFY MDAYEVSNTE DATA SEQUENCE FEKFVNSTGY LTEAEKFGDS FVFEGMLXXX XXXXXXXXXX XAPWWLPVKG DATA SEQUENCE ANWRHPEGPD STILHRPDHP VLHVSWNDAV AYcTWAGKRL PTEAEWEYSc DATA SEQUENCE RGGLHNRLFP WGNKLQPKGQ HYANIWQGEF PVTNTGEDGF QGTAPVDAFP DATA SEQUENCE PNGYGLYNIV GNAWEWTSDW WTVHHSVEET LNPKGPPSGK DRVKKGGSYM DATA SEQUENCE CHRSYCYRYR 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 0.000 176.719 176.870 -0.251 0.000 1.165 86 L CA 0.000 54.602 54.840 -0.396 0.000 0.813 86 L CB 0.000 41.684 42.059 -0.625 0.000 0.961 87 A N 0.559 123.269 122.820 -0.184 0.000 3.129 87 A HA 0.375 4.693 4.320 -0.003 0.000 0.282 87 A C 0.307 178.012 177.584 0.202 0.000 0.948 87 A CA -0.317 51.735 52.037 0.025 0.000 1.027 87 A CB -0.524 18.528 19.000 0.087 0.000 1.123 87 A HN 0.929 nan 8.150 nan 0.000 0.485 88 H N -0.505 118.582 119.070 0.029 0.000 2.556 88 H HA 0.074 4.628 4.556 -0.003 0.000 0.268 88 H C 1.087 176.542 175.328 0.212 0.000 0.996 88 H CA 0.680 56.731 56.048 0.006 0.000 1.157 88 H CB 0.511 30.151 29.762 -0.205 0.000 1.355 88 H HN 0.487 nan 8.280 nan 0.000 0.597 89 S N 0.306 116.180 115.700 0.290 0.000 2.593 89 S HA 0.020 4.488 4.470 -0.003 0.000 0.236 89 S C 0.442 175.150 174.600 0.180 0.000 0.991 89 S CA -0.437 57.906 58.200 0.239 0.000 0.963 89 S CB 0.265 63.586 63.200 0.202 0.000 0.865 89 S HN 0.424 nan 8.310 nan 0.000 0.488 90 K N 1.489 122.009 120.400 0.200 0.000 2.355 90 K HA 0.272 4.590 4.320 -0.003 0.000 0.270 90 K C -0.302 176.332 176.600 0.057 0.000 1.003 90 K CA 0.178 56.531 56.287 0.110 0.000 0.957 90 K CB 0.394 32.966 32.500 0.120 0.000 0.939 90 K HN 0.103 nan 8.250 nan 0.000 0.482 91 M N 2.487 122.107 119.600 0.034 0.000 2.664 91 M HA 0.335 4.814 4.480 -0.003 0.000 0.314 91 M C -0.581 175.751 176.300 0.053 0.000 1.200 91 M CA -1.399 53.925 55.300 0.041 0.000 0.916 91 M CB 2.146 34.786 32.600 0.067 0.000 1.717 91 M HN 0.621 nan 8.290 nan 0.000 0.470 92 V N -0.636 119.288 119.914 0.017 0.000 2.715 92 V HA 0.727 4.846 4.120 -0.003 0.000 0.310 92 V C -2.802 173.212 176.094 -0.132 0.000 1.054 92 V CA -2.293 59.989 62.300 -0.030 0.000 0.928 92 V CB 1.387 33.152 31.823 -0.097 0.000 1.007 92 V HN 0.648 nan 8.190 nan 0.000 0.437 93 P HA 0.371 nan 4.420 nan 0.000 0.282 93 P C -0.748 176.175 177.300 -0.627 0.000 1.274 93 P CA -0.046 62.685 63.100 -0.615 0.000 0.770 93 P CB 0.733 32.160 31.700 -0.455 0.000 0.867 94 I N 6.447 126.505 120.570 -0.853 0.000 2.325 94 I HA 0.249 4.417 4.170 -0.003 0.000 0.291 94 I C -1.785 173.971 176.117 -0.602 0.000 1.019 94 I CA -2.903 57.840 61.300 -0.930 0.000 1.302 94 I CB 0.769 38.072 38.000 -1.162 0.000 1.401 94 I HN 0.160 nan 8.210 nan 0.000 0.485 95 P HA 0.161 nan 4.420 nan 0.000 0.274 95 P C -0.397 176.922 177.300 0.033 0.000 1.231 95 P CA -0.453 62.528 63.100 -0.198 0.000 0.790 95 P CB 0.834 32.451 31.700 -0.138 0.000 0.951 96 A N 1.537 124.380 122.820 0.038 0.000 2.531 96 A HA 0.507 4.826 4.320 -0.003 0.000 0.236 96 A C 0.786 178.432 177.584 0.103 0.000 1.062 96 A CA 1.036 53.114 52.037 0.070 0.000 0.760 96 A CB -0.926 18.091 19.000 0.029 0.000 0.995 96 A HN 0.805 nan 8.150 nan 0.000 0.501 97 G N -0.763 108.053 108.800 0.026 0.000 2.441 97 G HA2 0.534 4.492 3.960 -0.003 0.000 0.294 97 G HA3 0.534 4.492 3.960 -0.003 0.000 0.294 97 G C -1.601 173.256 174.900 -0.071 0.000 1.393 97 G CA -0.204 44.923 45.100 0.045 0.000 0.796 97 G HN 1.177 nan 8.290 nan 0.000 0.494 98 V N 0.653 120.590 119.914 0.039 0.000 2.555 98 V HA 0.834 4.953 4.120 -0.003 0.000 0.302 98 V C -0.488 175.733 176.094 0.211 0.000 1.038 98 V CA -0.552 61.781 62.300 0.056 0.000 0.887 98 V CB 0.885 32.722 31.823 0.023 0.000 0.991 98 V HN 1.056 nan 8.190 nan 0.000 0.434 99 F N 1.114 121.045 119.950 -0.032 0.000 2.664 99 F HA 0.794 5.319 4.527 -0.003 0.000 0.317 99 F C -0.331 175.519 175.800 0.083 0.000 1.108 99 F CA -1.057 57.003 58.000 0.101 0.000 0.957 99 F CB 1.515 40.663 39.000 0.246 0.000 1.365 99 F HN 0.271 nan 8.300 nan 0.000 0.475 100 T N 3.711 118.247 114.554 -0.030 0.000 2.738 100 T HA 0.393 4.741 4.350 -0.003 0.000 0.298 100 T C -0.318 174.164 174.700 -0.363 0.000 0.962 100 T CA -0.272 61.704 62.100 -0.206 0.000 0.972 100 T CB 0.344 69.239 68.868 0.044 0.000 0.928 100 T HN 0.736 nan 8.240 nan 0.000 0.474 101 M N 3.393 122.609 119.600 -0.641 0.000 2.277 101 M HA 0.537 5.015 4.480 -0.003 0.000 0.350 101 M C 0.748 176.940 176.300 -0.181 0.000 1.180 101 M CA 0.689 55.770 55.300 -0.365 0.000 1.103 101 M CB 0.394 32.721 32.600 -0.456 0.000 1.577 101 M HN 0.893 nan 8.290 nan 0.000 0.459 102 G N 1.884 110.633 108.800 -0.085 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 -0.579 174.264 174.900 -0.096 0.000 1.331 102 G CA -0.150 44.889 45.100 -0.102 0.000 0.890 102 G HN 0.997 nan 8.290 nan 0.000 0.572 103 T N -1.674 112.824 114.554 -0.094 0.000 2.932 103 T HA 0.543 4.892 4.350 -0.003 0.000 0.318 103 T C -0.350 174.306 174.700 -0.075 0.000 1.265 103 T CA 0.439 62.480 62.100 -0.098 0.000 1.036 103 T CB 1.655 70.452 68.868 -0.118 0.000 1.209 103 T HN 0.445 nan 8.240 nan 0.000 0.484 104 D N 2.017 122.376 120.400 -0.068 0.000 2.340 104 D HA 0.144 4.782 4.640 -0.003 0.000 0.220 104 D C -0.004 176.268 176.300 -0.047 0.000 1.039 104 D CA 0.339 54.309 54.000 -0.049 0.000 0.866 104 D CB 0.421 41.198 40.800 -0.039 0.000 0.913 104 D HN 0.526 nan 8.370 nan 0.000 0.523 105 D N 1.009 121.372 120.400 -0.061 0.000 2.795 105 D HA 0.136 4.774 4.640 -0.003 0.000 0.335 105 D C -2.485 173.777 176.300 -0.063 0.000 1.262 105 D CA -2.065 51.902 54.000 -0.055 0.000 0.885 105 D CB 0.827 41.591 40.800 -0.060 0.000 1.047 105 D HN -0.038 nan 8.370 nan 0.000 0.500 106 P HA 0.059 nan 4.420 nan 0.000 0.268 106 P C 0.281 177.556 177.300 -0.042 0.000 1.205 106 P CA -0.069 62.997 63.100 -0.056 0.000 0.771 106 P CB 1.478 33.156 31.700 -0.037 0.000 0.858 107 Q N 1.665 121.427 119.800 -0.063 0.000 2.394 107 Q HA 0.232 4.570 4.340 -0.003 0.000 0.218 107 Q C 0.650 176.657 176.000 0.011 0.000 0.907 107 Q CA 0.824 56.618 55.803 -0.014 0.000 0.919 107 Q CB 0.477 29.183 28.738 -0.053 0.000 1.051 107 Q HN 0.555 nan 8.270 nan 0.000 0.538 108 I N 1.422 121.981 120.570 -0.017 0.000 2.555 108 I HA 0.203 4.371 4.170 -0.003 0.000 0.275 108 I C 0.827 176.954 176.117 0.016 0.000 1.082 108 I CA -0.244 61.064 61.300 0.013 0.000 1.167 108 I CB 1.159 39.170 38.000 0.018 0.000 1.312 108 I HN -0.163 nan 8.210 nan 0.000 0.493 109 K N 2.482 122.890 120.400 0.014 0.000 2.097 109 K HA -0.215 4.103 4.320 -0.003 0.000 0.206 109 K C 1.888 178.495 176.600 0.011 0.000 1.049 109 K CA 1.321 57.612 56.287 0.006 0.000 0.933 109 K CB 0.048 32.550 32.500 0.003 0.000 0.717 109 K HN 0.551 nan 8.250 nan 0.000 0.442 110 Q N 0.994 120.813 119.800 0.030 0.000 2.234 110 Q HA -0.192 4.146 4.340 -0.003 0.000 0.206 110 Q C 0.539 176.597 176.000 0.096 0.000 0.980 110 Q CA 1.498 57.329 55.803 0.046 0.000 0.869 110 Q CB 0.154 28.924 28.738 0.053 0.000 0.912 110 Q HN 0.218 nan 8.270 nan 0.000 0.436 111 D N -0.808 119.668 120.400 0.127 0.000 2.328 111 D HA 0.093 4.731 4.640 -0.003 0.000 0.226 111 D C 0.489 176.832 176.300 0.070 0.000 1.066 111 D CA 0.872 55.030 54.000 0.264 0.000 0.861 111 D CB 0.117 41.083 40.800 0.277 0.000 0.912 111 D HN 0.446 nan 8.370 nan 0.000 0.521 112 G N 1.706 110.488 108.800 -0.030 0.000 2.295 112 G HA2 -0.349 3.610 3.960 -0.003 0.000 0.287 112 G HA3 -0.349 3.610 3.960 -0.003 0.000 0.287 112 G C 0.823 175.758 174.900 0.059 0.000 1.055 112 G CA 0.282 45.340 45.100 -0.070 0.000 0.922 112 G HN 0.360 nan 8.290 nan 0.000 0.503 113 E N -0.392 119.815 120.200 0.013 0.000 2.208 113 E HA 0.223 4.571 4.350 -0.003 0.000 0.193 113 E C 1.783 178.366 176.600 -0.028 0.000 0.988 113 E CA 0.881 57.270 56.400 -0.020 0.000 0.828 113 E CB 0.129 29.803 29.700 -0.042 0.000 0.763 113 E HN 0.833 nan 8.360 nan 0.000 0.478 114 A N 1.970 124.791 122.820 0.001 0.000 2.294 114 A HA 0.469 4.787 4.320 -0.003 0.000 0.330 114 A C -2.403 175.218 177.584 0.063 0.000 1.133 114 A CA -1.542 50.495 52.037 0.000 0.000 0.836 114 A CB 0.546 19.537 19.000 -0.015 0.000 1.190 114 A HN -0.124 nan 8.150 nan 0.000 0.492 115 P HA 0.423 nan 4.420 nan 0.000 0.279 115 P C -0.261 177.012 177.300 -0.045 0.000 1.252 115 P CA -0.128 62.967 63.100 -0.008 0.000 0.811 115 P CB 1.038 32.736 31.700 -0.004 0.000 1.035 116 A N 3.094 125.878 122.820 -0.061 0.000 2.531 116 A HA 0.325 4.644 4.320 -0.003 0.000 0.236 116 A C 0.645 178.173 177.584 -0.094 0.000 1.062 116 A CA 0.129 52.114 52.037 -0.088 0.000 0.760 116 A CB -0.316 18.640 19.000 -0.073 0.000 0.995 116 A HN 0.690 nan 8.150 nan 0.000 0.501 117 R N 2.139 122.552 120.500 -0.144 0.000 2.604 117 R HA 0.494 4.833 4.340 -0.003 0.000 0.270 117 R C -1.307 174.857 176.300 -0.225 0.000 1.052 117 R CA -1.028 54.983 56.100 -0.148 0.000 0.902 117 R CB 1.096 31.315 30.300 -0.134 0.000 1.233 117 R HN 0.581 nan 8.270 nan 0.000 0.455 118 R N 1.646 122.041 120.500 -0.176 0.000 2.340 118 R HA 0.473 4.811 4.340 -0.003 0.000 0.300 118 R C -0.571 175.594 176.300 -0.226 0.000 1.069 118 R CA -0.709 55.270 56.100 -0.203 0.000 0.984 118 R CB 1.531 31.765 30.300 -0.109 0.000 1.003 118 R HN 0.453 nan 8.270 nan 0.000 0.459 119 V N 2.185 121.910 119.914 -0.315 0.000 2.760 119 V HA 0.307 4.425 4.120 -0.003 0.000 0.309 119 V C -0.182 175.857 176.094 -0.091 0.000 1.077 119 V CA -0.771 61.391 62.300 -0.231 0.000 0.910 119 V CB 2.525 34.143 31.823 -0.342 0.000 1.008 119 V HN 0.720 nan 8.190 nan 0.000 0.424 120 T N 6.015 120.539 114.554 -0.051 0.000 2.771 120 T HA 0.637 4.986 4.350 -0.003 0.000 0.281 120 T C -0.539 174.125 174.700 -0.061 0.000 0.982 120 T CA -0.280 61.791 62.100 -0.047 0.000 0.978 120 T CB 0.794 69.639 68.868 -0.039 0.000 0.930 120 T HN 0.299 nan 8.240 nan 0.000 0.447 121 I N 3.137 123.625 120.570 -0.136 0.000 2.436 121 I HA 0.338 4.507 4.170 -0.003 0.000 0.289 121 I C -0.043 176.031 176.117 -0.071 0.000 1.010 121 I CA -0.961 60.248 61.300 -0.152 0.000 1.098 121 I CB 1.853 39.647 38.000 -0.344 0.000 1.266 121 I HN 0.520 nan 8.210 nan 0.000 0.434 122 D N 4.011 124.399 120.400 -0.020 0.000 2.362 122 D HA 0.326 4.965 4.640 -0.003 0.000 0.242 122 D C 0.453 176.834 176.300 0.134 0.000 1.132 122 D CA 0.006 54.027 54.000 0.034 0.000 0.907 122 D CB 1.421 42.235 40.800 0.023 0.000 1.195 122 D HN 0.624 nan 8.370 nan 0.000 0.429 123 A N 1.561 124.442 122.820 0.101 0.000 2.565 123 A HA 0.382 4.700 4.320 -0.003 0.000 0.237 123 A C -0.236 177.450 177.584 0.171 0.000 1.053 123 A CA 0.408 52.493 52.037 0.080 0.000 0.755 123 A CB -0.506 18.471 19.000 -0.038 0.000 0.980 123 A HN 0.506 nan 8.150 nan 0.000 0.506 124 F N -0.041 119.785 119.950 -0.207 0.000 3.052 124 F HA 0.725 5.250 4.527 -0.003 0.000 0.323 124 F C -1.726 173.853 175.800 -0.369 0.000 1.178 124 F CA -1.883 56.020 58.000 -0.161 0.000 0.892 124 F CB 0.760 39.752 39.000 -0.014 0.000 1.416 124 F HN 0.409 nan 8.300 nan 0.000 0.488 125 Y N 1.547 121.713 120.300 -0.223 0.000 2.409 125 Y HA 0.707 5.255 4.550 -0.003 0.000 0.339 125 Y C -0.323 175.406 175.900 -0.284 0.000 1.033 125 Y CA -0.891 57.021 58.100 -0.313 0.000 1.094 125 Y CB 2.164 40.564 38.460 -0.100 0.000 1.210 125 Y HN 0.728 nan 8.280 nan 0.000 0.456 126 M N 2.533 122.016 119.600 -0.195 0.000 2.395 126 M HA 0.397 4.876 4.480 -0.003 0.000 0.307 126 M C -1.463 174.835 176.300 -0.004 0.000 1.091 126 M CA -0.637 54.629 55.300 -0.056 0.000 0.919 126 M CB 1.158 33.658 32.600 -0.167 0.000 1.662 126 M HN 0.489 nan 8.290 nan 0.000 0.440 127 D N 3.348 123.787 120.400 0.066 0.000 2.531 127 D HA 0.141 4.779 4.640 -0.003 0.000 0.239 127 D C 0.736 177.012 176.300 -0.039 0.000 1.144 127 D CA 0.619 54.648 54.000 0.049 0.000 0.869 127 D CB 1.029 41.896 40.800 0.110 0.000 1.160 127 D HN 0.771 nan 8.370 nan 0.000 0.484 128 A N 3.326 126.051 122.820 -0.158 0.000 1.969 128 A HA -0.126 4.192 4.320 -0.003 0.000 0.218 128 A C 0.133 177.501 177.584 -0.360 0.000 1.169 128 A CA 1.171 53.003 52.037 -0.342 0.000 0.635 128 A CB -0.176 18.443 19.000 -0.633 0.000 0.810 128 A HN 0.553 nan 8.150 nan 0.000 0.445 129 Y N -0.550 119.790 120.300 0.068 0.000 2.524 129 Y HA 0.497 5.045 4.550 -0.003 0.000 0.344 129 Y C 0.134 176.018 175.900 -0.026 0.000 1.012 129 Y CA -1.708 56.389 58.100 -0.004 0.000 1.068 129 Y CB 0.782 39.161 38.460 -0.135 0.000 1.249 129 Y HN 0.165 nan 8.280 nan 0.000 0.468 130 E N 0.708 120.986 120.200 0.129 0.000 2.481 130 E HA 0.121 4.469 4.350 -0.003 0.000 0.263 130 E C -0.753 175.779 176.600 -0.113 0.000 0.992 130 E CA -0.149 56.250 56.400 -0.002 0.000 0.938 130 E CB 0.551 30.252 29.700 0.002 0.000 0.933 130 E HN 0.286 nan 8.360 nan 0.000 0.453 131 V N 3.718 123.427 119.914 -0.342 0.000 2.540 131 V HA -0.045 4.073 4.120 -0.003 0.000 0.297 131 V C 0.614 176.534 176.094 -0.290 0.000 1.024 131 V CA 0.168 62.205 62.300 -0.439 0.000 1.105 131 V CB 0.392 31.579 31.823 -1.061 0.000 0.938 131 V HN 0.748 nan 8.190 nan 0.000 0.482 132 S N 4.560 120.179 115.700 -0.136 0.000 2.669 132 S HA 0.276 4.745 4.470 -0.003 0.000 0.270 132 S C 1.056 175.681 174.600 0.042 0.000 1.225 132 S CA -0.687 57.486 58.200 -0.043 0.000 0.991 132 S CB 0.855 64.052 63.200 -0.006 0.000 0.987 132 S HN 0.637 nan 8.310 nan 0.000 0.552 133 N N 1.298 120.072 118.700 0.124 0.000 2.061 133 N HA -0.109 4.629 4.740 -0.003 0.000 0.193 133 N C 1.722 177.406 175.510 0.290 0.000 1.030 133 N CA 1.976 55.184 53.050 0.263 0.000 0.856 133 N CB -1.327 37.322 38.487 0.270 0.000 1.023 133 N HN 0.759 nan 8.380 nan 0.000 0.424 134 T N 1.927 116.607 114.554 0.210 0.000 2.720 134 T HA -0.091 4.257 4.350 -0.003 0.000 0.268 134 T C 1.605 176.426 174.700 0.202 0.000 1.037 134 T CA 1.040 63.258 62.100 0.197 0.000 1.144 134 T CB -0.060 68.898 68.868 0.151 0.000 0.864 134 T HN 0.242 nan 8.240 nan 0.000 0.444 135 E N 0.438 120.754 120.200 0.194 0.000 2.072 135 E HA -0.016 4.332 4.350 -0.003 0.000 0.191 135 E C 1.879 178.650 176.600 0.286 0.000 0.985 135 E CA 0.709 57.257 56.400 0.247 0.000 0.801 135 E CB -0.467 29.371 29.700 0.230 0.000 0.750 135 E HN 0.505 nan 8.360 nan 0.000 0.452 136 F N 1.999 121.930 119.950 -0.031 0.000 2.186 136 F HA -0.131 4.394 4.527 -0.003 0.000 0.299 136 F C 2.395 178.124 175.800 -0.118 0.000 1.090 136 F CA 1.495 59.416 58.000 -0.131 0.000 1.307 136 F CB 0.118 38.867 39.000 -0.419 0.000 1.019 136 F HN 0.012 nan 8.300 nan 0.000 0.489 137 E N 0.211 120.468 120.200 0.094 0.000 2.110 137 E HA -0.242 4.106 4.350 -0.003 0.000 0.193 137 E C 2.090 178.716 176.600 0.043 0.000 0.988 137 E CA 1.320 57.826 56.400 0.177 0.000 0.804 137 E CB -0.021 29.912 29.700 0.388 0.000 0.745 137 E HN 0.414 nan 8.360 nan 0.000 0.458 138 K N -0.155 120.291 120.400 0.077 0.000 2.057 138 K HA -0.171 4.147 4.320 -0.003 0.000 0.207 138 K C 2.038 178.523 176.600 -0.191 0.000 1.049 138 K CA 1.338 57.668 56.287 0.072 0.000 0.931 138 K CB -0.336 32.308 32.500 0.241 0.000 0.714 138 K HN 0.163 nan 8.250 nan 0.000 0.440 139 F N 1.789 121.337 119.950 -0.670 0.000 2.075 139 F HA -0.219 4.306 4.527 -0.003 0.000 0.297 139 F C 1.881 177.119 175.800 -0.938 0.000 1.113 139 F CA 1.258 58.372 58.000 -1.475 0.000 1.218 139 F CB -0.556 37.765 39.000 -1.132 0.000 0.984 139 F HN -0.289 nan 8.300 nan 0.000 0.472 140 V N 1.053 120.437 119.914 -0.884 0.000 2.427 140 V HA -0.293 3.825 4.120 -0.003 0.000 0.248 140 V C 2.256 178.131 176.094 -0.365 0.000 1.051 140 V CA 2.022 63.910 62.300 -0.688 0.000 1.048 140 V CB -0.976 30.689 31.823 -0.263 0.000 0.666 140 V HN 0.340 nan 8.190 nan 0.000 0.456 141 N N 0.120 118.692 118.700 -0.213 0.000 2.104 141 N HA -0.165 4.573 4.740 -0.003 0.000 0.190 141 N C 2.167 177.606 175.510 -0.118 0.000 1.024 141 N CA 1.888 54.880 53.050 -0.097 0.000 0.853 141 N CB -0.478 38.000 38.487 -0.014 0.000 1.008 141 N HN 0.469 nan 8.380 nan 0.000 0.424 142 S N -0.651 114.942 115.700 -0.180 0.000 2.371 142 S HA -0.069 4.399 4.470 -0.003 0.000 0.224 142 S C 1.856 176.384 174.600 -0.119 0.000 1.029 142 S CA 1.919 60.081 58.200 -0.063 0.000 0.978 142 S CB -0.326 62.946 63.200 0.120 0.000 0.833 142 S HN 0.605 nan 8.310 nan 0.000 0.466 143 T N -3.570 110.780 114.554 -0.340 0.000 2.990 143 T HA 0.425 4.774 4.350 -0.003 0.000 0.249 143 T C 1.585 176.158 174.700 -0.212 0.000 1.039 143 T CA 0.945 62.878 62.100 -0.278 0.000 1.036 143 T CB -0.065 68.501 68.868 -0.502 0.000 0.994 143 T HN 0.976 nan 8.240 nan 0.000 0.489 144 G N 0.996 109.650 108.800 -0.244 0.000 2.155 144 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.257 144 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.257 144 G C -0.084 174.723 174.900 -0.154 0.000 0.983 144 G CA 0.160 45.169 45.100 -0.153 0.000 0.676 144 G HN 0.799 nan 8.290 nan 0.000 0.528 145 Y N 0.592 120.634 120.300 -0.431 0.000 2.805 145 Y HA 0.383 4.931 4.550 -0.003 0.000 0.331 145 Y C 0.694 176.513 175.900 -0.134 0.000 1.241 145 Y CA 0.079 57.966 58.100 -0.354 0.000 1.546 145 Y CB 0.218 38.267 38.460 -0.685 0.000 1.248 145 Y HN 0.228 nan 8.280 nan 0.000 0.559 146 L N 7.246 128.079 121.223 -0.650 0.000 2.287 146 L HA 0.320 4.658 4.340 -0.003 0.000 0.287 146 L C 0.453 176.888 176.870 -0.724 0.000 1.022 146 L CA -0.847 53.730 54.840 -0.438 0.000 0.814 146 L CB 1.404 43.328 42.059 -0.226 0.000 1.217 146 L HN 0.737 nan 8.230 nan 0.000 0.420 147 T N -1.617 112.787 114.554 -0.250 0.000 2.860 147 T HA 0.120 4.468 4.350 -0.003 0.000 0.299 147 T C 0.946 175.637 174.700 -0.015 0.000 1.045 147 T CA -0.598 61.492 62.100 -0.016 0.000 1.071 147 T CB 1.190 70.277 68.868 0.365 0.000 0.985 147 T HN 0.630 nan 8.240 nan 0.000 0.537 148 E N 0.994 121.235 120.200 0.068 0.000 2.110 148 E HA -0.143 4.205 4.350 -0.003 0.000 0.193 148 E C 2.485 179.134 176.600 0.083 0.000 0.988 148 E CA 1.135 57.513 56.400 -0.037 0.000 0.804 148 E CB -0.429 29.334 29.700 0.105 0.000 0.745 148 E HN 0.834 nan 8.360 nan 0.000 0.458 149 A N 1.589 124.578 122.820 0.282 0.000 1.940 149 A HA -0.263 4.055 4.320 -0.003 0.000 0.219 149 A C 1.928 179.625 177.584 0.189 0.000 1.176 149 A CA 1.610 53.831 52.037 0.307 0.000 0.631 149 A CB -0.427 18.749 19.000 0.293 0.000 0.814 149 A HN 0.190 nan 8.150 nan 0.000 0.446 150 E N -0.387 119.895 120.200 0.137 0.000 2.106 150 E HA -0.166 4.182 4.350 -0.003 0.000 0.192 150 E C 2.064 178.675 176.600 0.019 0.000 0.984 150 E CA 1.323 57.771 56.400 0.081 0.000 0.806 150 E CB -0.088 29.664 29.700 0.086 0.000 0.750 150 E HN 0.609 nan 8.360 nan 0.000 0.458 151 K N -0.087 120.279 120.400 -0.057 0.000 2.076 151 K HA -0.047 4.271 4.320 -0.003 0.000 0.204 151 K C 1.902 178.449 176.600 -0.088 0.000 1.051 151 K CA 0.803 57.010 56.287 -0.134 0.000 0.949 151 K CB -0.098 32.240 32.500 -0.270 0.000 0.726 151 K HN 0.029 nan 8.250 nan 0.000 0.443 152 F N 0.572 120.535 119.950 0.021 0.000 2.171 152 F HA -0.077 4.449 4.527 -0.003 0.000 0.300 152 F C 1.848 177.645 175.800 -0.004 0.000 1.090 152 F CA 1.586 59.593 58.000 0.011 0.000 1.293 152 F CB -0.661 38.349 39.000 0.016 0.000 1.013 152 F HN 0.341 nan 8.300 nan 0.000 0.486 153 G N 0.112 109.020 108.800 0.179 0.000 2.157 153 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.239 153 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.239 153 G C -0.485 174.446 174.900 0.051 0.000 0.982 153 G CA 0.188 45.338 45.100 0.084 0.000 0.650 153 G HN 0.610 nan 8.290 nan 0.000 0.527 154 D N -1.654 118.785 120.400 0.065 0.000 2.622 154 D HA 0.729 5.368 4.640 -0.003 0.000 0.255 154 D C -0.552 175.738 176.300 -0.018 0.000 1.246 154 D CA 0.017 54.008 54.000 -0.015 0.000 0.795 154 D CB 1.266 42.019 40.800 -0.078 0.000 1.369 154 D HN 0.496 nan 8.370 nan 0.000 0.425 155 S N -0.628 115.035 115.700 -0.062 0.000 2.607 155 S HA 0.594 5.062 4.470 -0.003 0.000 0.273 155 S C -1.758 172.869 174.600 0.045 0.000 1.148 155 S CA -0.900 57.312 58.200 0.020 0.000 0.833 155 S CB 0.549 63.843 63.200 0.156 0.000 1.130 155 S HN 0.365 nan 8.310 nan 0.000 0.470 156 F N 2.056 122.174 119.950 0.280 0.000 2.467 156 F HA 0.462 4.987 4.527 -0.003 0.000 0.362 156 F C 0.287 176.469 175.800 0.637 0.000 1.090 156 F CA -0.061 58.147 58.000 0.347 0.000 1.202 156 F CB 0.970 40.035 39.000 0.107 0.000 1.113 156 F HN 0.172 nan 8.300 nan 0.000 0.541 157 V N 5.226 125.668 119.914 0.879 0.000 2.604 157 V HA 0.237 4.355 4.120 -0.003 0.000 0.305 157 V C -0.401 176.107 176.094 0.689 0.000 1.043 157 V CA -1.356 61.424 62.300 0.801 0.000 0.888 157 V CB 1.792 33.907 31.823 0.487 0.000 0.995 157 V HN 0.574 nan 8.190 nan 0.000 0.429 158 F N 4.079 124.187 119.950 0.264 0.000 2.541 158 F HA 0.103 4.628 4.527 -0.003 0.000 0.378 158 F C 1.750 177.569 175.800 0.032 0.000 1.068 158 F CA 0.221 58.098 58.000 -0.206 0.000 1.199 158 F CB 0.769 39.625 39.000 -0.240 0.000 1.091 158 F HN 0.882 nan 8.300 nan 0.000 0.555 159 E N 3.421 123.308 120.200 -0.521 0.000 2.130 159 E HA -0.206 4.142 4.350 -0.003 0.000 0.196 159 E C 1.901 178.092 176.600 -0.682 0.000 0.998 159 E CA 1.296 57.420 56.400 -0.460 0.000 0.806 159 E CB -0.671 28.857 29.700 -0.287 0.000 0.738 159 E HN 0.841 nan 8.360 nan 0.000 0.459 160 G N 0.177 108.063 108.800 -1.523 0.000 2.679 160 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.212 160 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.212 160 G C 1.280 176.011 174.900 -0.282 0.000 1.137 160 G CA 0.521 45.128 45.100 -0.822 0.000 0.787 160 G HN 0.227 nan 8.290 nan 0.000 0.534 161 M N 0.066 119.548 119.600 -0.198 0.000 2.347 161 M HA 0.388 4.866 4.480 -0.003 0.000 0.302 161 M C 0.389 176.726 176.300 0.061 0.000 1.051 161 M CA -0.175 55.168 55.300 0.072 0.000 0.988 161 M CB 0.674 33.447 32.600 0.287 0.000 1.475 161 M HN -0.035 nan 8.290 nan 0.000 0.530 178 P HA -0.074 nan 4.420 nan 0.000 0.221 178 P C 0.886 178.145 177.300 -0.069 0.000 1.145 178 P CA 1.792 64.785 63.100 -0.178 0.000 0.795 178 P CB -0.111 31.546 31.700 -0.072 0.000 0.775 179 W N -3.346 117.959 121.300 0.008 0.000 3.256 179 W HA 0.309 4.967 4.660 -0.003 0.000 0.269 179 W C -0.365 176.074 176.519 -0.134 0.000 1.310 179 W CA -0.994 56.298 57.345 -0.089 0.000 1.673 179 W CB -1.359 28.050 29.460 -0.086 0.000 1.115 179 W HN -0.178 nan 8.180 nan 0.000 0.686 180 W N 2.064 123.415 121.300 0.086 0.000 2.376 180 W HA 0.576 5.234 4.660 -0.003 0.000 0.312 180 W C -0.645 176.038 176.519 0.273 0.000 1.060 180 W CA -0.878 56.586 57.345 0.199 0.000 1.221 180 W CB 0.980 30.390 29.460 -0.083 0.000 1.281 180 W HN -0.445 nan 8.180 nan 0.000 0.456 181 L N 6.459 128.080 121.223 0.664 0.000 2.362 181 L HA 0.465 4.803 4.340 -0.003 0.000 0.275 181 L C -2.103 175.012 176.870 0.409 0.000 0.998 181 L CA -2.338 52.769 54.840 0.444 0.000 0.820 181 L CB 2.098 44.304 42.059 0.245 0.000 1.270 181 L HN 0.088 nan 8.230 nan 0.000 0.415 182 P HA 0.107 nan 4.420 nan 0.000 0.274 182 P C -0.710 176.551 177.300 -0.065 0.000 1.291 182 P CA -0.102 62.852 63.100 -0.242 0.000 0.815 182 P CB 0.968 32.439 31.700 -0.381 0.000 0.897 183 V N 5.519 125.423 119.914 -0.018 0.000 2.398 183 V HA 0.212 4.330 4.120 -0.003 0.000 0.286 183 V C 0.848 176.929 176.094 -0.022 0.000 1.026 183 V CA -0.731 61.578 62.300 0.015 0.000 0.868 183 V CB 1.293 33.160 31.823 0.073 0.000 0.982 183 V HN 0.384 nan 8.190 nan 0.000 0.443 184 K N 3.192 123.579 120.400 -0.022 0.000 2.412 184 K HA 0.391 4.709 4.320 -0.003 0.000 0.281 184 K C 1.238 177.819 176.600 -0.032 0.000 1.027 184 K CA 0.774 57.045 56.287 -0.026 0.000 0.989 184 K CB 0.545 33.032 32.500 -0.021 0.000 0.935 184 K HN 1.102 nan 8.250 nan 0.000 0.475 185 G N 1.344 110.124 108.800 -0.033 0.000 2.168 185 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.263 185 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.263 185 G C 0.151 175.019 174.900 -0.053 0.000 0.977 185 G CA 0.218 45.287 45.100 -0.053 0.000 0.659 185 G HN 0.807 nan 8.290 nan 0.000 0.533 186 A N 0.173 122.955 122.820 -0.064 0.000 2.362 186 A HA 0.705 5.023 4.320 -0.003 0.000 0.276 186 A C 0.386 177.808 177.584 -0.270 0.000 1.153 186 A CA 0.813 52.758 52.037 -0.153 0.000 0.813 186 A CB 0.279 19.178 19.000 -0.168 0.000 1.081 186 A HN 1.768 nan 8.150 nan 0.000 0.507 187 N N 0.217 118.772 118.700 -0.241 0.000 3.308 187 N HA 0.204 4.942 4.740 -0.003 0.000 0.276 187 N C 0.629 176.229 175.510 0.150 0.000 1.533 187 N CA -0.315 52.712 53.050 -0.038 0.000 0.878 187 N CB 0.112 38.655 38.487 0.094 0.000 1.566 187 N HN 0.646 nan 8.380 nan 0.000 0.546 188 W N -0.256 121.155 121.300 0.186 0.000 2.364 188 W HA 0.023 4.681 4.660 -0.003 0.000 0.281 188 W C 0.448 177.016 176.519 0.081 0.000 1.219 188 W CA 0.825 58.269 57.345 0.165 0.000 1.220 188 W CB -0.552 28.938 29.460 0.050 0.000 1.127 188 W HN 0.456 nan 8.180 nan 0.000 0.556 189 R N -0.405 119.638 120.500 -0.761 0.000 2.246 189 R HA 0.005 4.343 4.340 -0.003 0.000 0.199 189 R C 0.058 175.859 176.300 -0.832 0.000 0.984 189 R CA 0.632 56.126 56.100 -1.010 0.000 1.015 189 R CB -0.150 29.368 30.300 -1.303 0.000 0.930 189 R HN 0.191 nan 8.270 nan 0.000 0.475 190 H N -0.600 118.393 119.070 -0.129 0.000 2.439 190 H HA 0.193 4.747 4.556 -0.003 0.000 0.228 190 H C -2.185 173.164 175.328 0.034 0.000 1.423 190 H CA -1.952 54.068 56.048 -0.046 0.000 1.386 190 H CB 1.444 31.162 29.762 -0.074 0.000 1.641 190 H HN -0.036 nan 8.280 nan 0.000 0.508 191 P HA -0.070 nan 4.420 nan 0.000 0.225 191 P C 0.626 178.180 177.300 0.424 0.000 1.148 191 P CA 1.088 64.424 63.100 0.393 0.000 0.779 191 P CB 0.511 32.424 31.700 0.356 0.000 0.780 192 E N -1.038 119.324 120.200 0.270 0.000 2.558 192 E HA 0.448 4.796 4.350 -0.003 0.000 0.205 192 E C 0.744 177.434 176.600 0.150 0.000 1.006 192 E CA 0.013 56.556 56.400 0.239 0.000 0.961 192 E CB 0.217 30.039 29.700 0.204 0.000 1.044 192 E HN 0.090 nan 8.360 nan 0.000 0.465 193 G N 0.974 109.839 108.800 0.110 0.000 2.525 193 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.685 193 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.685 193 G C -2.207 172.697 174.900 0.007 0.000 1.290 193 G CA -0.594 44.531 45.100 0.041 0.000 0.915 193 G HN -0.105 nan 8.290 nan 0.000 0.548 194 P HA -0.020 nan 4.420 nan 0.000 0.217 194 P C 0.606 177.788 177.300 -0.196 0.000 1.148 194 P CA 1.731 64.677 63.100 -0.255 0.000 0.828 194 P CB 0.043 31.631 31.700 -0.186 0.000 0.783 195 D N -0.462 119.907 120.400 -0.052 0.000 2.491 195 D HA 0.079 4.717 4.640 -0.003 0.000 0.228 195 D C 0.611 176.950 176.300 0.066 0.000 1.183 195 D CA 0.249 54.250 54.000 0.001 0.000 0.827 195 D CB 0.250 41.047 40.800 -0.005 0.000 0.989 195 D HN 0.277 nan 8.370 nan 0.000 0.494 196 S N -0.776 114.999 115.700 0.124 0.000 2.681 196 S HA 0.694 5.162 4.470 -0.003 0.000 0.299 196 S C -0.000 174.739 174.600 0.232 0.000 1.113 196 S CA -0.573 57.727 58.200 0.166 0.000 1.013 196 S CB 3.051 66.352 63.200 0.168 0.000 1.076 196 S HN -0.029 nan 8.310 nan 0.000 0.534 197 T N -0.516 114.142 114.554 0.172 0.000 2.843 197 T HA 0.513 4.861 4.350 -0.003 0.000 0.302 197 T C 0.085 174.768 174.700 -0.028 0.000 1.232 197 T CA -0.696 61.444 62.100 0.068 0.000 1.009 197 T CB 1.002 69.934 68.868 0.107 0.000 1.254 197 T HN 0.858 nan 8.240 nan 0.000 0.504 198 I N 1.608 122.086 120.570 -0.153 0.000 3.928 198 I HA 0.380 4.549 4.170 -0.003 0.000 0.335 198 I C 1.458 177.448 176.117 -0.212 0.000 1.325 198 I CA -0.049 61.112 61.300 -0.232 0.000 1.107 198 I CB -0.090 37.830 38.000 -0.134 0.000 1.014 198 I HN 0.434 nan 8.210 nan 0.000 0.400 199 L N 2.112 123.285 121.223 -0.084 0.000 2.191 199 L HA -0.145 4.194 4.340 -0.003 0.000 0.212 199 L C 2.643 179.520 176.870 0.011 0.000 1.103 199 L CA 1.282 56.118 54.840 -0.007 0.000 0.769 199 L CB -0.791 41.297 42.059 0.048 0.000 0.908 199 L HN 0.632 nan 8.230 nan 0.000 0.438 200 H N 0.156 119.208 119.070 -0.031 0.000 2.551 200 H HA 0.105 4.659 4.556 -0.003 0.000 0.271 200 H C 0.590 175.873 175.328 -0.076 0.000 0.984 200 H CA -0.235 55.791 56.048 -0.036 0.000 1.164 200 H CB 0.159 29.898 29.762 -0.039 0.000 1.437 200 H HN 0.420 nan 8.280 nan 0.000 0.550 201 R N 0.628 120.836 120.500 -0.487 0.000 2.701 201 R HA 0.306 4.644 4.340 -0.003 0.000 0.281 201 R C -2.528 173.680 176.300 -0.152 0.000 1.367 201 R CA -1.376 54.440 56.100 -0.473 0.000 1.510 201 R CB 0.534 30.249 30.300 -0.975 0.000 1.306 201 R HN 0.029 nan 8.270 nan 0.000 0.682 202 P HA -0.131 nan 4.420 nan 0.000 0.222 202 P C 0.020 177.391 177.300 0.118 0.000 1.153 202 P CA 1.174 64.311 63.100 0.060 0.000 0.798 202 P CB 0.229 31.968 31.700 0.064 0.000 0.796 203 D N -2.412 118.080 120.400 0.153 0.000 2.339 203 D HA -0.046 4.592 4.640 -0.003 0.000 0.217 203 D C 0.613 176.941 176.300 0.047 0.000 1.050 203 D CA -0.095 53.980 54.000 0.125 0.000 0.856 203 D CB -1.117 39.765 40.800 0.137 0.000 0.922 203 D HN 0.263 nan 8.370 nan 0.000 0.518 204 H N 1.350 120.382 119.070 -0.063 0.000 2.547 204 H HA 0.203 4.757 4.556 -0.003 0.000 0.362 204 H C -1.957 173.339 175.328 -0.054 0.000 1.181 204 H CA -1.595 54.407 56.048 -0.076 0.000 1.376 204 H CB 0.970 30.700 29.762 -0.053 0.000 1.488 204 H HN 0.024 nan 8.280 nan 0.000 0.583 205 P HA -0.080 nan 4.420 nan 0.000 0.268 205 P C 0.106 177.440 177.300 0.057 0.000 1.205 205 P CA 0.097 63.203 63.100 0.009 0.000 0.771 205 P CB 0.904 32.617 31.700 0.021 0.000 0.858 206 V N 4.854 124.758 119.914 -0.017 0.000 2.655 206 V HA 0.084 4.202 4.120 -0.003 0.000 0.300 206 V C 0.328 176.449 176.094 0.044 0.000 1.044 206 V CA 0.415 62.710 62.300 -0.007 0.000 1.095 206 V CB -0.368 31.293 31.823 -0.269 0.000 0.952 206 V HN 0.321 nan 8.190 nan 0.000 0.485 207 L N 5.487 126.793 121.223 0.138 0.000 2.235 207 L HA 0.675 5.013 4.340 -0.003 0.000 0.260 207 L C 0.437 177.440 176.870 0.222 0.000 1.025 207 L CA -1.192 53.726 54.840 0.131 0.000 0.836 207 L CB 1.216 43.328 42.059 0.087 0.000 1.395 207 L HN 0.707 nan 8.230 nan 0.000 0.443 208 H N -1.113 118.122 119.070 0.275 0.000 2.820 208 H HA -0.109 4.446 4.556 -0.003 0.000 0.295 208 H C -0.657 174.842 175.328 0.285 0.000 1.187 208 H CA 0.709 56.931 56.048 0.290 0.000 1.144 208 H CB -1.827 28.115 29.762 0.299 0.000 1.354 208 H HN 0.316 nan 8.280 nan 0.000 0.395 209 V N -0.641 119.470 119.914 0.328 0.000 2.398 209 V HA 0.615 4.733 4.120 -0.003 0.000 0.286 209 V C 0.950 177.305 176.094 0.435 0.000 1.026 209 V CA -0.312 62.163 62.300 0.292 0.000 0.868 209 V CB 2.078 33.989 31.823 0.146 0.000 0.982 209 V HN 0.385 nan 8.190 nan 0.000 0.443 210 S N 3.367 119.269 115.700 0.336 0.000 2.634 210 S HA 0.226 4.694 4.470 -0.003 0.000 0.261 210 S C 0.540 174.996 174.600 -0.241 0.000 1.271 210 S CA 0.042 58.412 58.200 0.284 0.000 0.985 210 S CB 0.636 63.981 63.200 0.241 0.000 0.968 210 S HN 1.020 nan 8.310 nan 0.000 0.568 211 W N 1.544 122.166 121.300 -1.130 0.000 2.338 211 W HA -0.129 4.529 4.660 -0.003 0.000 0.304 211 W C 1.937 178.028 176.519 -0.714 0.000 1.212 211 W CA 1.880 58.279 57.345 -1.576 0.000 1.264 211 W CB -0.505 28.002 29.460 -1.588 0.000 1.142 211 W HN 0.705 nan 8.180 nan 0.000 0.512 212 N N 0.540 119.166 118.700 -0.124 0.000 2.120 212 N HA -0.190 4.548 4.740 -0.003 0.000 0.188 212 N C 1.129 176.539 175.510 -0.166 0.000 1.024 212 N CA 1.936 54.940 53.050 -0.077 0.000 0.852 212 N CB -0.885 37.679 38.487 0.128 0.000 1.003 212 N HN 0.221 nan 8.380 nan 0.000 0.424 213 D N 1.257 121.634 120.400 -0.037 0.000 2.104 213 D HA -0.095 4.543 4.640 -0.003 0.000 0.194 213 D C 1.888 178.017 176.300 -0.284 0.000 0.994 213 D CA 1.147 55.193 54.000 0.076 0.000 0.830 213 D CB -0.362 40.625 40.800 0.312 0.000 0.959 213 D HN 0.227 nan 8.370 nan 0.000 0.452 214 A N 0.698 123.126 122.820 -0.654 0.000 1.877 214 A HA -0.142 4.176 4.320 -0.003 0.000 0.216 214 A C 2.568 179.657 177.584 -0.826 0.000 1.186 214 A CA 1.334 52.591 52.037 -1.300 0.000 0.620 214 A CB -0.795 17.322 19.000 -1.472 0.000 0.822 214 A HN 0.153 nan 8.150 nan 0.000 0.443 215 V N -0.145 119.298 119.914 -0.786 0.000 2.343 215 V HA -0.243 3.875 4.120 -0.003 0.000 0.247 215 V C 3.046 178.888 176.094 -0.419 0.000 1.051 215 V CA 1.874 63.793 62.300 -0.636 0.000 1.036 215 V CB -1.225 30.095 31.823 -0.839 0.000 0.654 215 V HN 0.628 nan 8.190 nan 0.000 0.451 216 A N -0.760 121.805 122.820 -0.425 0.000 1.877 216 A HA -0.288 4.030 4.320 -0.003 0.000 0.216 216 A C 2.165 179.401 177.584 -0.580 0.000 1.186 216 A CA 2.240 54.033 52.037 -0.407 0.000 0.620 216 A CB -0.823 17.830 19.000 -0.579 0.000 0.822 216 A HN 0.646 nan 8.150 nan 0.000 0.443 217 Y N 0.095 119.819 120.300 -0.961 0.000 2.114 217 Y HA -0.304 4.244 4.550 -0.003 0.000 0.284 217 Y C 2.668 178.373 175.900 -0.326 0.000 1.143 217 Y CA 1.896 59.309 58.100 -1.146 0.000 1.135 217 Y CB -0.776 37.373 38.460 -0.518 0.000 0.980 217 Y HN 0.373 nan 8.280 nan 0.000 0.499 218 c N 0.148 118.709 118.600 -0.066 0.000 2.429 218 c HA -0.200 4.368 4.570 -0.003 0.000 0.277 218 c C 2.873 176.880 174.090 -0.139 0.000 1.262 218 c CA 1.965 58.298 56.329 0.007 0.000 1.733 218 c CB -1.584 40.985 42.510 0.099 0.000 2.010 218 c HN 0.820 nan 8.230 nan 0.000 0.483 219 T N -1.963 112.497 114.554 -0.157 0.000 2.777 219 T HA -0.270 4.078 4.350 -0.003 0.000 0.266 219 T C 1.594 176.229 174.700 -0.109 0.000 1.040 219 T CA 1.517 63.544 62.100 -0.122 0.000 1.141 219 T CB -0.716 68.087 68.868 -0.110 0.000 0.868 219 T HN 0.719 nan 8.240 nan 0.000 0.444 220 W N 2.717 123.836 121.300 -0.301 0.000 2.321 220 W HA -0.008 4.650 4.660 -0.003 0.000 0.306 220 W C 2.385 178.743 176.519 -0.269 0.000 1.217 220 W CA 1.422 58.620 57.345 -0.244 0.000 1.257 220 W CB -0.511 28.821 29.460 -0.213 0.000 1.145 220 W HN 0.346 nan 8.180 nan 0.000 0.509 221 A N -0.082 122.490 122.820 -0.414 0.000 2.238 221 A HA 0.371 4.689 4.320 -0.003 0.000 0.208 221 A C 1.691 179.055 177.584 -0.366 0.000 1.177 221 A CA 1.058 52.765 52.037 -0.550 0.000 0.804 221 A CB -1.177 17.580 19.000 -0.406 0.000 0.823 221 A HN 1.027 nan 8.150 nan 0.000 0.482 222 G N -0.789 107.840 108.800 -0.285 0.000 2.137 222 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.237 222 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.237 222 G C 0.154 174.987 174.900 -0.111 0.000 1.002 222 G CA 0.754 45.740 45.100 -0.189 0.000 0.702 222 G HN 0.630 nan 8.290 nan 0.000 0.515 223 K N -1.070 119.278 120.400 -0.087 0.000 2.047 223 K HA 0.863 5.181 4.320 -0.003 0.000 0.244 223 K C 0.421 177.018 176.600 -0.005 0.000 1.048 223 K CA -0.877 55.403 56.287 -0.012 0.000 0.871 223 K CB 1.340 33.861 32.500 0.036 0.000 1.445 223 K HN 0.483 nan 8.250 nan 0.000 0.514 224 R N -0.395 120.132 120.500 0.044 0.000 2.733 224 R HA 0.416 4.754 4.340 -0.003 0.000 0.272 224 R C -1.228 175.112 176.300 0.066 0.000 1.029 224 R CA -0.944 55.164 56.100 0.014 0.000 0.888 224 R CB 0.342 30.649 30.300 0.013 0.000 1.251 224 R HN 0.327 nan 8.270 nan 0.000 0.464 225 L N 1.958 123.183 121.223 0.003 0.000 2.467 225 L HA 0.337 4.675 4.340 -0.003 0.000 0.270 225 L C -1.743 175.214 176.870 0.145 0.000 1.205 225 L CA -1.777 53.112 54.840 0.082 0.000 0.828 225 L CB 0.525 42.566 42.059 -0.031 0.000 1.101 225 L HN 0.508 nan 8.230 nan 0.000 0.479 226 P HA 0.112 nan 4.420 nan 0.000 0.276 226 P C -0.554 176.869 177.300 0.205 0.000 1.244 226 P CA -0.479 62.760 63.100 0.231 0.000 0.801 226 P CB 0.697 32.624 31.700 0.379 0.000 1.006 227 T N -2.528 112.104 114.554 0.130 0.000 2.766 227 T HA 0.056 4.405 4.350 -0.003 0.000 0.295 227 T C 1.232 176.065 174.700 0.223 0.000 1.024 227 T CA -0.268 61.917 62.100 0.141 0.000 1.018 227 T CB 0.516 69.427 68.868 0.073 0.000 1.002 227 T HN 0.527 nan 8.240 nan 0.000 0.532 228 E N 0.376 120.700 120.200 0.206 0.000 2.072 228 E HA -0.130 4.218 4.350 -0.003 0.000 0.191 228 E C 2.328 179.114 176.600 0.310 0.000 0.985 228 E CA 1.048 57.591 56.400 0.239 0.000 0.801 228 E CB -0.511 29.286 29.700 0.160 0.000 0.750 228 E HN 0.805 nan 8.360 nan 0.000 0.452 229 A N 1.228 124.196 122.820 0.248 0.000 1.877 229 A HA -0.225 4.093 4.320 -0.003 0.000 0.216 229 A C 1.927 179.699 177.584 0.313 0.000 1.186 229 A CA 1.663 53.898 52.037 0.331 0.000 0.620 229 A CB -0.541 18.601 19.000 0.237 0.000 0.822 229 A HN 0.306 nan 8.150 nan 0.000 0.443 230 E N -1.620 118.684 120.200 0.174 0.000 2.058 230 E HA -0.267 4.082 4.350 -0.003 0.000 0.194 230 E C 1.781 178.568 176.600 0.312 0.000 0.997 230 E CA 1.476 57.948 56.400 0.119 0.000 0.801 230 E CB -0.266 29.303 29.700 -0.217 0.000 0.746 230 E HN 0.841 nan 8.360 nan 0.000 0.450 231 W N 1.881 123.284 121.300 0.173 0.000 2.354 231 W HA -0.220 4.438 4.660 -0.003 0.000 0.315 231 W C 2.309 178.911 176.519 0.138 0.000 1.206 231 W CA 1.926 59.381 57.345 0.183 0.000 1.290 231 W CB -0.011 29.562 29.460 0.188 0.000 1.152 231 W HN 0.032 nan 8.180 nan 0.000 0.489 232 E N -1.017 119.547 120.200 0.607 0.000 2.077 232 E HA -0.349 3.999 4.350 -0.003 0.000 0.193 232 E C 2.165 178.773 176.600 0.014 0.000 0.989 232 E CA 1.632 58.289 56.400 0.428 0.000 0.800 232 E CB -0.769 29.240 29.700 0.514 0.000 0.746 232 E HN 0.398 nan 8.360 nan 0.000 0.452 233 Y N 1.425 121.449 120.300 -0.460 0.000 2.114 233 Y HA -0.274 4.274 4.550 -0.003 0.000 0.282 233 Y C 2.395 178.142 175.900 -0.255 0.000 1.165 233 Y CA 2.064 59.614 58.100 -0.917 0.000 1.148 233 Y CB -0.667 37.202 38.460 -0.985 0.000 0.972 233 Y HN 0.012 nan 8.280 nan 0.000 0.504 234 S N -1.002 114.570 115.700 -0.213 0.000 2.368 234 S HA -0.255 4.213 4.470 -0.003 0.000 0.225 234 S C 2.340 176.773 174.600 -0.279 0.000 1.030 234 S CA 1.171 59.258 58.200 -0.188 0.000 0.999 234 S CB -1.239 61.863 63.200 -0.163 0.000 0.844 234 S HN 0.747 nan 8.310 nan 0.000 0.459 235 c N 2.622 120.944 118.600 -0.464 0.000 2.413 235 c HA -0.065 4.504 4.570 -0.003 0.000 0.276 235 c C 2.680 176.583 174.090 -0.311 0.000 1.248 235 c CA 0.980 57.012 56.329 -0.495 0.000 1.742 235 c CB -1.222 40.918 42.510 -0.616 0.000 2.017 235 c HN 0.512 nan 8.230 nan 0.000 0.481 236 R N 0.061 120.402 120.500 -0.265 0.000 2.237 236 R HA 0.079 4.417 4.340 -0.003 0.000 0.219 236 R C 1.731 177.800 176.300 -0.385 0.000 1.080 236 R CA 0.880 56.837 56.100 -0.237 0.000 0.995 236 R CB -0.515 29.720 30.300 -0.109 0.000 0.875 236 R HN 0.718 nan 8.270 nan 0.000 0.462 237 G N 0.081 108.495 108.800 -0.643 0.000 2.283 237 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.280 237 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.280 237 G C 0.747 174.943 174.900 -1.174 0.000 1.029 237 G CA 0.584 45.012 45.100 -1.119 0.000 0.840 237 G HN 0.614 nan 8.290 nan 0.000 0.505 238 G N -2.167 106.068 108.800 -0.943 0.000 2.176 238 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.253 238 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.253 238 G C 0.389 175.200 174.900 -0.149 0.000 0.979 238 G CA 0.554 45.416 45.100 -0.397 0.000 0.641 238 G HN 1.329 nan 8.290 nan 0.000 0.530 239 L N 0.040 121.170 121.223 -0.156 0.000 2.360 239 L HA 0.657 4.996 4.340 -0.003 0.000 0.271 239 L C 0.462 177.360 176.870 0.047 0.000 1.057 239 L CA -1.270 53.541 54.840 -0.048 0.000 0.803 239 L CB 1.384 43.388 42.059 -0.092 0.000 1.207 239 L HN 0.287 nan 8.230 nan 0.000 0.445 240 H N 2.905 121.967 119.070 -0.012 0.000 2.488 240 H HA 0.261 4.816 4.556 -0.003 0.000 0.322 240 H C -0.133 175.186 175.328 -0.015 0.000 1.078 240 H CA -0.356 55.704 56.048 0.020 0.000 1.260 240 H CB 0.612 30.392 29.762 0.031 0.000 1.425 240 H HN 0.559 nan 8.280 nan 0.000 0.471 241 N N 3.010 121.399 118.700 -0.518 0.000 2.754 241 N HA -0.191 4.547 4.740 -0.003 0.000 0.248 241 N C -0.944 174.389 175.510 -0.296 0.000 1.093 241 N CA 0.569 53.319 53.050 -0.501 0.000 0.699 241 N CB -0.664 37.382 38.487 -0.735 0.000 1.016 241 N HN 0.618 nan 8.380 nan 0.000 0.552 242 R N 0.106 120.458 120.500 -0.246 0.000 2.643 242 R HA 0.405 4.743 4.340 -0.003 0.000 0.272 242 R C 1.735 177.810 176.300 -0.374 0.000 0.995 242 R CA -0.806 55.130 56.100 -0.272 0.000 1.032 242 R CB 0.461 30.621 30.300 -0.234 0.000 1.126 242 R HN 0.056 nan 8.270 nan 0.000 0.505 243 L N 0.493 121.381 121.223 -0.560 0.000 2.056 243 L HA -0.005 4.333 4.340 -0.003 0.000 0.207 243 L C 0.108 176.426 176.870 -0.920 0.000 1.078 243 L CA 1.577 55.880 54.840 -0.896 0.000 0.749 243 L CB -0.093 41.101 42.059 -1.443 0.000 0.901 243 L HN 0.294 nan 8.230 nan 0.000 0.433 244 F N -2.296 117.359 119.950 -0.491 0.000 2.593 244 F HA 0.381 4.906 4.527 -0.003 0.000 0.320 244 F C -1.616 173.699 175.800 -0.808 0.000 1.060 244 F CA -2.734 54.760 58.000 -0.844 0.000 0.940 244 F CB -0.237 37.793 39.000 -1.617 0.000 1.268 244 F HN -0.388 nan 8.300 nan 0.000 0.475 245 P HA -0.176 nan 4.420 nan 0.000 0.218 245 P C 0.728 177.954 177.300 -0.123 0.000 1.146 245 P CA 1.992 64.944 63.100 -0.246 0.000 0.820 245 P CB -0.092 31.580 31.700 -0.045 0.000 0.778 246 W N -2.305 119.029 121.300 0.056 0.000 3.127 246 W HA 0.616 5.274 4.660 -0.002 0.000 0.344 246 W C 0.509 177.014 176.519 -0.024 0.000 1.151 246 W CA 0.404 57.749 57.345 0.001 0.000 1.765 246 W CB -0.119 29.318 29.460 -0.038 0.000 1.085 246 W HN 0.026 nan 8.180 nan 0.000 0.596 247 G N 0.974 109.635 108.800 -0.232 0.000 2.278 247 G HA2 -0.185 3.774 3.960 -0.003 0.000 0.265 247 G HA3 -0.185 3.774 3.960 -0.003 0.000 0.265 247 G C -0.037 174.788 174.900 -0.126 0.000 1.329 247 G CA -0.051 44.992 45.100 -0.095 0.000 1.017 247 G HN -0.048 nan 8.290 nan 0.000 0.472 248 N N 0.161 118.852 118.700 -0.015 0.000 2.282 248 N HA 0.138 4.876 4.740 -0.003 0.000 0.185 248 N C 0.230 175.871 175.510 0.218 0.000 1.099 248 N CA 0.433 53.455 53.050 -0.047 0.000 0.878 248 N CB 0.373 38.814 38.487 -0.076 0.000 0.993 248 N HN 0.256 nan 8.380 nan 0.000 0.481 249 K N 1.325 121.916 120.400 0.318 0.000 2.201 249 K HA 0.119 4.437 4.320 -0.003 0.000 0.278 249 K C 1.045 177.939 176.600 0.490 0.000 1.027 249 K CA -0.425 56.059 56.287 0.329 0.000 0.909 249 K CB 2.087 34.683 32.500 0.160 0.000 1.062 249 K HN -0.056 nan 8.250 nan 0.000 0.465 250 L N 2.896 124.323 121.223 0.340 0.000 2.056 250 L HA -0.122 4.216 4.340 -0.003 0.000 0.207 250 L C 0.436 177.286 176.870 -0.034 0.000 1.078 250 L CA 1.939 56.827 54.840 0.079 0.000 0.749 250 L CB 0.062 42.134 42.059 0.023 0.000 0.901 250 L HN 0.577 nan 8.230 nan 0.000 0.433 251 Q N 1.041 120.791 119.800 -0.084 0.000 2.721 251 Q HA 0.306 4.644 4.340 -0.003 0.000 0.257 251 Q C -2.302 173.583 176.000 -0.191 0.000 1.070 251 Q CA -2.154 53.517 55.803 -0.221 0.000 0.910 251 Q CB 0.855 29.436 28.738 -0.262 0.000 1.163 251 Q HN 0.200 nan 8.270 nan 0.000 0.501 252 P HA -0.048 nan 4.420 nan 0.000 0.267 252 P C -0.578 176.626 177.300 -0.159 0.000 1.209 252 P CA 0.186 63.138 63.100 -0.247 0.000 0.763 252 P CB 0.492 31.899 31.700 -0.489 0.000 0.816 253 K N 2.605 122.959 120.400 -0.077 0.000 3.160 253 K HA -0.197 4.121 4.320 -0.003 0.000 0.280 253 K C 0.985 177.562 176.600 -0.038 0.000 1.154 253 K CA 0.615 56.881 56.287 -0.036 0.000 0.822 253 K CB -2.375 30.121 32.500 -0.007 0.000 1.239 253 K HN 0.925 nan 8.250 nan 0.000 0.489 254 G N 0.278 109.037 108.800 -0.068 0.000 2.187 254 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.261 254 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.261 254 G C -0.122 174.711 174.900 -0.110 0.000 1.000 254 G CA 1.063 46.111 45.100 -0.088 0.000 0.718 254 G HN 0.488 nan 8.290 nan 0.000 0.519 255 Q N -0.109 119.641 119.800 -0.083 0.000 2.245 255 Q HA 0.454 4.792 4.340 -0.003 0.000 0.256 255 Q C 0.016 175.976 176.000 -0.066 0.000 0.942 255 Q CA -0.866 54.930 55.803 -0.012 0.000 0.896 255 Q CB 1.124 29.938 28.738 0.126 0.000 1.272 255 Q HN 0.492 nan 8.270 nan 0.000 0.442 256 H N 1.647 120.764 119.070 0.078 0.000 2.722 256 H HA -0.003 4.551 4.556 -0.003 0.000 0.328 256 H C -0.423 174.942 175.328 0.062 0.000 1.067 256 H CA 0.665 56.745 56.048 0.053 0.000 1.447 256 H CB 0.676 30.521 29.762 0.139 0.000 1.469 256 H HN 0.722 nan 8.280 nan 0.000 0.544 257 Y N 0.534 120.582 120.300 -0.420 0.000 2.481 257 Y HA 0.400 4.948 4.550 -0.003 0.000 0.247 257 Y C 0.507 175.972 175.900 -0.726 0.000 1.151 257 Y CA 0.066 57.728 58.100 -0.730 0.000 1.238 257 Y CB 1.004 38.364 38.460 -1.833 0.000 1.179 257 Y HN 0.715 nan 8.280 nan 0.000 0.524 258 A N -0.091 122.251 122.820 -0.795 0.000 2.599 258 A HA 0.444 4.762 4.320 -0.003 0.000 0.294 258 A C -1.575 175.385 177.584 -1.041 0.000 1.055 258 A CA -0.875 50.669 52.037 -0.821 0.000 0.683 258 A CB 0.589 19.483 19.000 -0.177 0.000 1.278 258 A HN 0.001 nan 8.150 nan 0.000 0.412 259 N N 1.257 119.484 118.700 -0.789 0.000 2.558 259 N HA 0.513 5.251 4.740 -0.003 0.000 0.233 259 N C -0.169 175.271 175.510 -0.117 0.000 1.038 259 N CA -0.136 52.698 53.050 -0.359 0.000 0.934 259 N CB -0.364 38.076 38.487 -0.079 0.000 1.175 259 N HN 0.704 nan 8.380 nan 0.000 0.512 260 I N -1.704 118.797 120.570 -0.115 0.000 3.869 260 I HA 0.677 4.845 4.170 -0.003 0.000 0.260 260 I C -0.497 175.716 176.117 0.161 0.000 1.160 260 I CA -1.166 60.127 61.300 -0.011 0.000 1.248 260 I CB 1.024 38.882 38.000 -0.237 0.000 1.393 260 I HN 0.167 nan 8.210 nan 0.000 0.473 261 W N 1.919 123.241 121.300 0.038 0.000 2.469 261 W HA 0.516 5.175 4.660 -0.002 0.000 0.320 261 W C -1.507 175.136 176.519 0.208 0.000 1.086 261 W CA -0.151 57.286 57.345 0.153 0.000 1.211 261 W CB 1.831 31.424 29.460 0.222 0.000 1.298 261 W HN 0.564 nan 8.180 nan 0.000 0.525 262 Q N 2.730 122.563 119.800 0.055 0.000 2.377 262 Q HA 0.743 5.081 4.340 -0.003 0.000 0.271 262 Q C 0.221 176.220 176.000 -0.002 0.000 1.077 262 Q CA 0.068 55.975 55.803 0.173 0.000 0.820 262 Q CB 2.139 30.913 28.738 0.060 0.000 1.347 262 Q HN 0.816 nan 8.270 nan 0.000 0.444 263 G N 0.785 109.688 108.800 0.171 0.000 2.396 263 G HA2 -0.164 3.795 3.960 -0.003 0.000 0.254 263 G HA3 -0.164 3.795 3.960 -0.003 0.000 0.254 263 G C -1.283 173.749 174.900 0.219 0.000 1.248 263 G CA -0.881 44.298 45.100 0.132 0.000 1.033 263 G HN 0.605 nan 8.290 nan 0.000 0.502 264 E N -0.054 120.290 120.200 0.241 0.000 2.046 264 E HA 0.501 4.850 4.350 -0.003 0.000 0.279 264 E C -0.639 176.087 176.600 0.212 0.000 0.989 264 E CA -0.695 55.786 56.400 0.136 0.000 0.798 264 E CB 0.385 30.120 29.700 0.059 0.000 1.086 264 E HN 0.463 nan 8.360 nan 0.000 0.399 265 F N 6.868 126.669 119.950 -0.248 0.000 2.443 265 F HA 0.267 4.792 4.527 -0.003 0.000 0.353 265 F C -1.553 173.865 175.800 -0.637 0.000 1.101 265 F CA -1.710 55.798 58.000 -0.820 0.000 1.226 265 F CB 1.100 39.206 39.000 -1.491 0.000 1.140 265 F HN 0.419 nan 8.300 nan 0.000 0.557 266 P HA 0.025 nan 4.420 nan 0.000 0.268 266 P C 0.951 178.037 177.300 -0.357 0.000 1.329 266 P CA 0.459 62.570 63.100 -1.648 0.000 0.899 266 P CB 0.102 30.743 31.700 -1.766 0.000 1.378 267 V N -2.104 117.722 119.914 -0.147 0.000 2.446 267 V HA 0.108 4.226 4.120 -0.003 0.000 0.244 267 V C 0.879 177.045 176.094 0.120 0.000 1.039 267 V CA 1.670 63.961 62.300 -0.015 0.000 1.045 267 V CB -1.699 30.101 31.823 -0.039 0.000 0.681 267 V HN 0.270 nan 8.190 nan 0.000 0.459 268 T N 0.150 114.851 114.554 0.246 0.000 2.965 268 T HA 0.457 4.805 4.350 -0.003 0.000 0.306 268 T C -0.908 173.832 174.700 0.068 0.000 0.991 268 T CA -0.402 61.781 62.100 0.137 0.000 1.001 268 T CB 1.213 70.119 68.868 0.063 0.000 0.984 268 T HN 0.304 nan 8.240 nan 0.000 0.446 269 N N 2.610 121.093 118.700 -0.361 0.000 2.469 269 N HA 0.231 4.969 4.740 -0.003 0.000 0.253 269 N C 1.409 176.642 175.510 -0.461 0.000 0.970 269 N CA -0.299 52.157 53.050 -0.989 0.000 0.940 269 N CB 1.883 39.456 38.487 -1.523 0.000 1.128 269 N HN 0.857 nan 8.380 nan 0.000 0.503 270 T N 0.390 114.738 114.554 -0.343 0.000 2.962 270 T HA 0.055 4.403 4.350 -0.003 0.000 0.270 270 T C 1.275 175.864 174.700 -0.186 0.000 1.088 270 T CA 0.799 62.787 62.100 -0.188 0.000 1.127 270 T CB -0.480 68.322 68.868 -0.109 0.000 0.883 270 T HN 0.662 nan 8.240 nan 0.000 0.493 271 G N 1.492 110.150 108.800 -0.237 0.000 2.198 271 G HA2 -0.340 3.619 3.960 -0.003 0.000 0.260 271 G HA3 -0.340 3.619 3.960 -0.003 0.000 0.260 271 G C 0.455 175.248 174.900 -0.177 0.000 1.025 271 G CA 0.679 45.664 45.100 -0.191 0.000 0.769 271 G HN 0.670 nan 8.290 nan 0.000 0.507 272 E N 0.365 120.464 120.200 -0.169 0.000 2.160 272 E HA -0.200 4.148 4.350 -0.003 0.000 0.195 272 E C 1.975 178.417 176.600 -0.263 0.000 0.991 272 E CA 1.617 57.928 56.400 -0.148 0.000 0.810 272 E CB -0.086 29.576 29.700 -0.064 0.000 0.742 272 E HN 0.639 nan 8.360 nan 0.000 0.466 273 D N -1.546 118.614 120.400 -0.400 0.000 2.349 273 D HA 0.044 4.683 4.640 -0.003 0.000 0.224 273 D C 1.190 177.468 176.300 -0.035 0.000 1.029 273 D CA 0.835 54.571 54.000 -0.440 0.000 0.879 273 D CB 0.392 40.910 40.800 -0.470 0.000 0.906 273 D HN 0.311 nan 8.370 nan 0.000 0.528 274 G N -1.055 107.624 108.800 -0.201 0.000 2.179 274 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.220 274 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.220 274 G C -0.211 174.075 174.900 -1.023 0.000 0.990 274 G CA -0.206 44.576 45.100 -0.530 0.000 0.646 274 G HN 0.261 nan 8.290 nan 0.000 0.517 275 F N -0.072 119.868 119.950 -0.016 0.000 2.630 275 F HA 0.483 5.009 4.527 -0.002 0.000 0.325 275 F C 0.858 176.624 175.800 -0.057 0.000 1.184 275 F CA -0.803 57.192 58.000 -0.009 0.000 1.011 275 F CB 1.466 40.497 39.000 0.051 0.000 1.268 275 F HN -0.034 nan 8.300 nan 0.000 0.480 276 Q N 1.742 121.573 119.800 0.052 0.000 2.089 276 Q HA 0.155 4.493 4.340 -0.003 0.000 0.195 276 Q C 1.539 177.508 176.000 -0.052 0.000 0.963 276 Q CA 0.998 56.781 55.803 -0.032 0.000 0.834 276 Q CB 0.213 28.912 28.738 -0.065 0.000 0.906 276 Q HN 0.899 nan 8.270 nan 0.000 0.452 277 G N 0.566 109.282 108.800 -0.140 0.000 2.829 277 G HA2 0.181 4.139 3.960 -0.003 0.000 0.173 277 G HA3 0.181 4.139 3.960 -0.003 0.000 0.173 277 G C -0.030 174.533 174.900 -0.562 0.000 1.476 277 G CA 0.074 44.815 45.100 -0.598 0.000 1.072 277 G HN 0.291 nan 8.290 nan 0.000 0.577 278 T N -1.946 112.378 114.554 -0.383 0.000 2.813 278 T HA 0.562 4.910 4.350 -0.003 0.000 0.297 278 T C 0.186 174.819 174.700 -0.112 0.000 1.036 278 T CA 0.187 62.233 62.100 -0.090 0.000 1.044 278 T CB 1.265 70.201 68.868 0.114 0.000 0.993 278 T HN 1.004 nan 8.240 nan 0.000 0.535 279 A N 1.716 124.227 122.820 -0.515 0.000 2.322 279 A HA 0.804 5.122 4.320 -0.003 0.000 0.327 279 A C -2.725 174.148 177.584 -1.184 0.000 1.134 279 A CA -2.507 48.793 52.037 -1.228 0.000 0.831 279 A CB 0.331 18.384 19.000 -1.577 0.000 1.288 279 A HN 0.671 nan 8.150 nan 0.000 0.472 280 P HA 0.058 nan 4.420 nan 0.000 0.266 280 P C 1.264 178.275 177.300 -0.481 0.000 1.193 280 P CA 0.265 62.951 63.100 -0.690 0.000 0.770 280 P CB 0.392 31.868 31.700 -0.374 0.000 0.836 281 V N -0.311 119.340 119.914 -0.439 0.000 2.720 281 V HA -0.177 3.941 4.120 -0.003 0.000 0.256 281 V C 0.994 176.897 176.094 -0.317 0.000 1.082 281 V CA 2.112 64.198 62.300 -0.356 0.000 1.101 281 V CB -1.367 30.200 31.823 -0.427 0.000 0.693 281 V HN 0.504 nan 8.190 nan 0.000 0.479 282 D N 0.792 120.885 120.400 -0.511 0.000 2.358 282 D HA 0.389 5.027 4.640 -0.003 0.000 0.224 282 D C 0.749 176.960 176.300 -0.148 0.000 1.123 282 D CA 0.375 54.116 54.000 -0.431 0.000 0.833 282 D CB -0.065 40.405 40.800 -0.550 0.000 0.946 282 D HN 0.683 nan 8.370 nan 0.000 0.505 283 A N 0.133 122.886 122.820 -0.111 0.000 2.351 283 A HA 0.544 4.862 4.320 -0.003 0.000 0.257 283 A C -0.115 177.536 177.584 0.112 0.000 1.087 283 A CA -0.296 51.651 52.037 -0.150 0.000 0.798 283 A CB -0.141 18.614 19.000 -0.409 0.000 1.033 283 A HN 0.151 nan 8.150 nan 0.000 0.488 284 F N -2.251 117.711 119.950 0.021 0.000 2.183 284 F HA -0.115 4.411 4.527 -0.003 0.000 0.318 284 F C -2.421 173.325 175.800 -0.090 0.000 1.287 284 F CA 0.303 58.260 58.000 -0.071 0.000 0.912 284 F CB -1.361 37.583 39.000 -0.094 0.000 4.135 284 F HN 0.489 nan 8.300 nan 0.000 0.138 285 P HA 0.234 nan 4.420 nan 0.000 0.272 285 P C -2.399 174.697 177.300 -0.339 0.000 1.223 285 P CA -0.866 62.064 63.100 -0.282 0.000 0.784 285 P CB 0.285 31.617 31.700 -0.614 0.000 0.923 286 P HA 0.084 nan 4.420 nan 0.000 0.276 286 P C -0.481 176.649 177.300 -0.282 0.000 1.244 286 P CA -0.175 62.484 63.100 -0.736 0.000 0.801 286 P CB 0.516 31.747 31.700 -0.781 0.000 1.006 287 N N -0.197 118.378 118.700 -0.208 0.000 2.431 287 N HA 0.077 4.816 4.740 -0.003 0.000 0.289 287 N C 1.532 176.955 175.510 -0.145 0.000 1.277 287 N CA 0.014 53.010 53.050 -0.090 0.000 0.972 287 N CB -1.147 37.285 38.487 -0.092 0.000 1.143 287 N HN 0.433 nan 8.380 nan 0.000 0.578 288 G N -1.748 106.932 108.800 -0.200 0.000 2.498 288 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.219 288 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.219 288 G C 0.307 175.114 174.900 -0.155 0.000 1.119 288 G CA 0.606 45.576 45.100 -0.216 0.000 0.766 288 G HN 0.554 nan 8.290 nan 0.000 0.552 289 Y N -0.251 119.943 120.300 -0.176 0.000 2.457 289 Y HA 0.364 4.912 4.550 -0.003 0.000 0.263 289 Y C 1.966 177.753 175.900 -0.190 0.000 1.164 289 Y CA -0.865 57.112 58.100 -0.204 0.000 1.274 289 Y CB 0.183 38.474 38.460 -0.282 0.000 1.097 289 Y HN 0.249 nan 8.280 nan 0.000 0.523 290 G N 0.401 109.165 108.800 -0.060 0.000 2.131 290 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.223 290 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.223 290 G C -0.212 174.581 174.900 -0.179 0.000 0.990 290 G CA -0.209 44.822 45.100 -0.116 0.000 0.671 290 G HN 0.209 nan 8.290 nan 0.000 0.521 291 L N 0.109 121.206 121.223 -0.210 0.000 2.312 291 L HA 0.630 4.968 4.340 -0.003 0.000 0.281 291 L C 0.111 176.819 176.870 -0.270 0.000 1.070 291 L CA -1.182 53.553 54.840 -0.175 0.000 0.805 291 L CB 0.843 42.815 42.059 -0.146 0.000 1.174 291 L HN 0.081 nan 8.230 nan 0.000 0.434 292 Y N 2.207 122.466 120.300 -0.067 0.000 2.341 292 Y HA 0.254 4.802 4.550 -0.003 0.000 0.337 292 Y C 0.747 176.684 175.900 0.062 0.000 1.014 292 Y CA -0.821 57.302 58.100 0.038 0.000 1.111 292 Y CB 1.118 39.662 38.460 0.141 0.000 1.194 292 Y HN 0.611 nan 8.280 nan 0.000 0.462 293 N N 2.061 120.876 118.700 0.191 0.000 2.721 293 N HA -0.278 4.460 4.740 -0.003 0.000 0.249 293 N C 0.932 176.524 175.510 0.137 0.000 1.072 293 N CA 0.937 54.076 53.050 0.149 0.000 0.710 293 N CB -0.915 37.659 38.487 0.145 0.000 0.993 293 N HN 0.800 nan 8.380 nan 0.000 0.547 294 I N -0.074 120.555 120.570 0.099 0.000 2.394 294 I HA -0.124 4.044 4.170 -0.003 0.000 0.251 294 I C 1.001 177.243 176.117 0.207 0.000 1.136 294 I CA 0.753 62.093 61.300 0.068 0.000 1.425 294 I CB 0.368 38.247 38.000 -0.201 0.000 1.079 294 I HN 0.180 nan 8.210 nan 0.000 0.425 295 V N -0.389 119.629 119.914 0.174 0.000 2.547 295 V HA 0.885 5.003 4.120 -0.003 0.000 0.299 295 V C 0.398 176.551 176.094 0.099 0.000 1.040 295 V CA -0.175 62.235 62.300 0.183 0.000 0.913 295 V CB 0.404 32.347 31.823 0.200 0.000 0.992 295 V HN 0.550 nan 8.190 nan 0.000 0.449 296 G N 3.009 111.816 108.800 0.012 0.000 2.782 296 G HA2 -0.007 3.952 3.960 -0.003 0.000 0.228 296 G HA3 -0.007 3.952 3.960 -0.003 0.000 0.228 296 G C 0.073 174.968 174.900 -0.009 0.000 1.372 296 G CA 1.063 46.133 45.100 -0.049 0.000 0.862 296 G HN 2.240 nan 8.290 nan 0.000 0.547 297 N N -2.108 116.613 118.700 0.035 0.000 2.639 297 N HA -0.027 4.712 4.740 -0.003 0.000 0.188 297 N C 0.710 176.331 175.510 0.185 0.000 0.541 297 N CA 3.673 56.796 53.050 0.123 0.000 1.646 297 N CB -1.474 37.044 38.487 0.052 0.000 1.456 297 N HN 2.482 nan 8.380 nan 0.000 0.391 298 A N -0.926 121.979 122.820 0.143 0.000 2.312 298 A HA 0.558 4.877 4.320 -0.003 0.000 0.326 298 A C -0.481 177.179 177.584 0.127 0.000 1.172 298 A CA -0.248 51.889 52.037 0.168 0.000 0.821 298 A CB 0.098 19.205 19.000 0.178 0.000 1.166 298 A HN 0.407 nan 8.150 nan 0.000 0.493 299 W N 0.824 122.131 121.300 0.012 0.000 2.226 299 W HA 0.268 4.926 4.660 -0.003 0.000 0.352 299 W C 0.527 177.016 176.519 -0.050 0.000 1.277 299 W CA 0.896 58.203 57.345 -0.064 0.000 1.305 299 W CB 0.457 29.799 29.460 -0.197 0.000 1.193 299 W HN 0.587 nan 8.180 nan 0.000 0.596 300 E N 1.469 121.823 120.200 0.258 0.000 2.241 300 E HA 0.128 4.476 4.350 -0.003 0.000 0.263 300 E C -1.268 175.403 176.600 0.119 0.000 0.882 300 E CA -0.875 55.659 56.400 0.224 0.000 0.769 300 E CB 0.928 30.869 29.700 0.402 0.000 1.185 300 E HN 0.325 nan 8.360 nan 0.000 0.415 301 W N 2.359 123.790 121.300 0.218 0.000 2.158 301 W HA 0.089 4.747 4.660 -0.003 0.000 0.339 301 W C 1.041 177.650 176.519 0.150 0.000 1.294 301 W CA 0.194 57.641 57.345 0.170 0.000 1.231 301 W CB 0.899 30.449 29.460 0.150 0.000 1.143 301 W HN 0.417 nan 8.180 nan 0.000 0.571 302 T N -2.082 112.767 114.554 0.491 0.000 2.888 302 T HA 0.307 4.655 4.350 -0.003 0.000 0.288 302 T C 0.925 175.887 174.700 0.438 0.000 1.063 302 T CA -0.290 62.022 62.100 0.352 0.000 1.010 302 T CB 1.335 70.338 68.868 0.225 0.000 1.214 302 T HN 0.395 nan 8.240 nan 0.000 0.533 303 S N -0.596 115.292 115.700 0.314 0.000 2.461 303 S HA 0.053 4.522 4.470 -0.003 0.000 0.228 303 S C 0.141 174.870 174.600 0.215 0.000 1.005 303 S CA 0.125 58.525 58.200 0.333 0.000 0.942 303 S CB -0.742 62.561 63.200 0.171 0.000 0.776 303 S HN 0.770 nan 8.310 nan 0.000 0.514 304 D N 1.569 122.067 120.400 0.164 0.000 2.424 304 D HA 0.255 4.894 4.640 -0.003 0.000 0.244 304 D C -0.496 175.833 176.300 0.048 0.000 1.134 304 D CA -0.054 54.007 54.000 0.102 0.000 0.881 304 D CB 0.218 41.113 40.800 0.158 0.000 1.191 304 D HN 0.442 nan 8.370 nan 0.000 0.445 305 W N 2.138 123.472 121.300 0.057 0.000 2.193 305 W HA 0.064 4.722 4.660 -0.003 0.000 0.338 305 W C 0.730 177.328 176.519 0.132 0.000 1.310 305 W CA -0.960 56.410 57.345 0.040 0.000 1.243 305 W CB 0.439 29.904 29.460 0.009 0.000 1.165 305 W HN 0.299 nan 8.180 nan 0.000 0.566 306 W N 4.536 126.002 121.300 0.277 0.000 2.272 306 W HA 0.410 5.068 4.660 -0.003 0.000 0.318 306 W C -0.747 175.838 176.519 0.111 0.000 1.255 306 W CA 0.060 57.497 57.345 0.153 0.000 1.200 306 W CB 1.422 30.937 29.460 0.093 0.000 1.170 306 W HN 0.255 nan 8.180 nan 0.000 0.549 307 T N 3.758 117.998 114.554 -0.523 0.000 2.843 307 T HA 0.322 4.670 4.350 -0.003 0.000 0.302 307 T C 0.093 174.185 174.700 -1.013 0.000 1.232 307 T CA -0.283 61.475 62.100 -0.571 0.000 1.009 307 T CB 1.198 69.937 68.868 -0.215 0.000 1.254 307 T HN 0.539 nan 8.240 nan 0.000 0.504 308 V N 0.334 119.730 119.914 -0.863 0.000 3.578 308 V HA 0.528 4.646 4.120 -0.003 0.000 0.290 308 V C 0.141 175.567 176.094 -1.113 0.000 1.376 308 V CA 0.071 61.808 62.300 -0.937 0.000 1.083 308 V CB -0.506 30.951 31.823 -0.610 0.000 0.911 308 V HN 0.787 nan 8.190 nan 0.000 0.433 309 H N 2.772 121.412 119.070 -0.717 0.000 2.685 309 H HA 0.568 5.123 4.556 -0.003 0.000 0.286 309 H C -0.707 174.298 175.328 -0.539 0.000 1.102 309 H CA -0.249 55.493 56.048 -0.511 0.000 1.254 309 H CB 0.347 29.951 29.762 -0.263 0.000 1.397 309 H HN 0.527 nan 8.280 nan 0.000 0.473 310 H N 1.025 120.075 119.070 -0.033 0.000 2.524 310 H HA 0.220 4.774 4.556 -0.003 0.000 0.353 310 H C 0.360 175.670 175.328 -0.030 0.000 1.136 310 H CA -0.735 55.284 56.048 -0.048 0.000 1.193 310 H CB 1.668 31.379 29.762 -0.086 0.000 1.558 310 H HN 0.504 nan 8.280 nan 0.000 0.515 311 S N 0.361 116.112 115.700 0.085 0.000 2.617 311 S HA 0.148 4.616 4.470 -0.003 0.000 0.269 311 S C 1.342 175.952 174.600 0.017 0.000 1.292 311 S CA -0.483 57.737 58.200 0.033 0.000 1.010 311 S CB 1.330 64.537 63.200 0.011 0.000 0.944 311 S HN 0.540 nan 8.310 nan 0.000 0.536 312 V N -1.776 118.137 119.914 -0.002 0.000 3.623 312 V HA 0.135 4.253 4.120 -0.003 0.000 0.271 312 V C 0.770 176.846 176.094 -0.030 0.000 1.248 312 V CA 0.145 62.432 62.300 -0.022 0.000 1.156 312 V CB -1.782 30.029 31.823 -0.020 0.000 0.870 312 V HN 0.962 nan 8.190 nan 0.000 0.453 313 E N 1.106 121.292 120.200 -0.023 0.000 2.436 313 E HA 0.078 4.426 4.350 -0.003 0.000 0.262 313 E C -0.430 176.145 176.600 -0.041 0.000 1.063 313 E CA -0.267 56.117 56.400 -0.027 0.000 0.944 313 E CB 0.422 30.111 29.700 -0.019 0.000 0.950 313 E HN 0.688 nan 8.360 nan 0.000 0.444 314 E N 0.954 121.129 120.200 -0.042 0.000 2.349 314 E HA 0.237 4.586 4.350 -0.003 0.000 0.265 314 E C -0.342 176.231 176.600 -0.045 0.000 1.064 314 E CA -0.170 56.198 56.400 -0.053 0.000 0.886 314 E CB 1.424 31.095 29.700 -0.048 0.000 1.036 314 E HN 0.717 nan 8.360 nan 0.000 0.413 315 T N -0.832 113.689 114.554 -0.054 0.000 2.841 315 T HA 0.556 4.904 4.350 -0.003 0.000 0.296 315 T C -1.276 173.402 174.700 -0.037 0.000 1.166 315 T CA -0.978 61.099 62.100 -0.038 0.000 1.007 315 T CB 1.103 69.952 68.868 -0.032 0.000 1.253 315 T HN 0.226 nan 8.240 nan 0.000 0.511 316 L N 2.044 123.252 121.223 -0.024 0.000 2.372 316 L HA 0.569 4.907 4.340 -0.003 0.000 0.274 316 L C -0.260 176.600 176.870 -0.018 0.000 0.988 316 L CA 0.037 54.864 54.840 -0.022 0.000 0.833 316 L CB 0.725 42.773 42.059 -0.018 0.000 1.236 316 L HN 0.843 nan 8.230 nan 0.000 0.410 317 N N 3.555 122.242 118.700 -0.023 0.000 2.699 317 N HA -0.145 4.593 4.740 -0.003 0.000 0.256 317 N C -2.319 173.186 175.510 -0.009 0.000 0.993 317 N CA 0.744 53.777 53.050 -0.028 0.000 0.759 317 N CB -1.186 37.279 38.487 -0.038 0.000 0.906 317 N HN 0.532 nan 8.380 nan 0.000 0.541 318 P HA 0.092 nan 4.420 nan 0.000 0.271 318 P C 0.393 177.714 177.300 0.034 0.000 1.218 318 P CA 0.067 63.178 63.100 0.018 0.000 0.780 318 P CB 0.891 32.599 31.700 0.015 0.000 0.901 319 K N 1.100 121.527 120.400 0.046 0.000 2.358 319 K HA 0.309 4.627 4.320 -0.003 0.000 0.200 319 K C 0.938 177.592 176.600 0.091 0.000 1.030 319 K CA 0.237 56.561 56.287 0.063 0.000 1.097 319 K CB 0.142 32.679 32.500 0.061 0.000 0.862 319 K HN 0.868 nan 8.250 nan 0.000 0.534 320 G N 2.796 111.651 108.800 0.091 0.000 2.760 320 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.246 320 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.246 320 G C -2.704 172.278 174.900 0.136 0.000 1.359 320 G CA -1.039 44.132 45.100 0.118 0.000 0.861 320 G HN 0.039 nan 8.290 nan 0.000 0.541 321 P HA 0.285 nan 4.420 nan 0.000 0.274 321 P C -1.736 175.690 177.300 0.210 0.000 1.231 321 P CA -0.957 62.225 63.100 0.137 0.000 0.790 321 P CB 0.847 32.603 31.700 0.095 0.000 0.951 322 P HA -0.042 nan 4.420 nan 0.000 0.229 322 P C 0.303 177.665 177.300 0.104 0.000 1.160 322 P CA 0.845 64.037 63.100 0.153 0.000 0.777 322 P CB 0.328 32.069 31.700 0.068 0.000 0.814 323 S N -2.090 113.528 115.700 -0.136 0.000 2.651 323 S HA 0.815 5.283 4.470 -0.003 0.000 0.279 323 S C -0.292 173.747 174.600 -0.934 0.000 1.148 323 S CA -0.137 57.674 58.200 -0.648 0.000 0.837 323 S CB 2.169 65.135 63.200 -0.390 0.000 1.138 323 S HN 0.323 nan 8.310 nan 0.000 0.478 324 G N 0.204 108.104 108.800 -1.500 0.000 2.321 324 G HA2 0.423 4.381 3.960 -0.003 0.000 0.296 324 G HA3 0.423 4.381 3.960 -0.003 0.000 0.296 324 G C -0.672 173.621 174.900 -1.012 0.000 1.287 324 G CA -0.183 44.383 45.100 -0.890 0.000 0.846 324 G HN 0.951 nan 8.290 nan 0.000 0.508 325 K N -1.409 118.793 120.400 -0.329 0.000 2.474 325 K HA 0.322 4.640 4.320 -0.003 0.000 0.204 325 K C -0.693 175.999 176.600 0.153 0.000 1.220 325 K CA -0.018 56.194 56.287 -0.124 0.000 0.966 325 K CB 1.097 33.544 32.500 -0.089 0.000 1.049 325 K HN 0.307 nan 8.250 nan 0.000 0.554 326 D N 1.353 121.897 120.400 0.240 0.000 2.457 326 D HA 0.317 4.955 4.640 -0.003 0.000 0.240 326 D C -0.593 175.896 176.300 0.315 0.000 1.041 326 D CA -0.563 53.553 54.000 0.195 0.000 0.861 326 D CB 1.994 42.780 40.800 -0.023 0.000 1.394 326 D HN -0.041 nan 8.370 nan 0.000 0.473 327 R N 0.397 120.968 120.500 0.120 0.000 2.536 327 R HA 0.469 4.807 4.340 -0.003 0.000 0.279 327 R C -0.405 176.066 176.300 0.285 0.000 1.001 327 R CA -0.852 55.278 56.100 0.050 0.000 1.027 327 R CB 1.421 31.447 30.300 -0.457 0.000 1.096 327 R HN 0.197 nan 8.270 nan 0.000 0.502 328 V N 3.215 123.322 119.914 0.320 0.000 2.530 328 V HA 0.158 4.276 4.120 -0.003 0.000 0.282 328 V C 0.564 176.793 176.094 0.224 0.000 1.048 328 V CA -0.169 62.326 62.300 0.325 0.000 0.997 328 V CB 0.720 32.733 31.823 0.318 0.000 0.987 328 V HN 0.664 nan 8.190 nan 0.000 0.477 329 K N 4.651 125.051 120.400 -0.001 0.000 2.328 329 K HA 0.794 5.112 4.320 -0.003 0.000 0.246 329 K C -1.138 175.437 176.600 -0.042 0.000 0.955 329 K CA -1.162 55.033 56.287 -0.153 0.000 0.817 329 K CB 2.448 34.605 32.500 -0.573 0.000 1.208 329 K HN 0.335 nan 8.250 nan 0.000 0.432 330 K N 0.247 120.588 120.400 -0.097 0.000 2.482 330 K HA 0.454 4.772 4.320 -0.003 0.000 0.257 330 K C 0.187 176.606 176.600 -0.301 0.000 0.969 330 K CA -0.405 55.659 56.287 -0.373 0.000 0.842 330 K CB 1.758 33.311 32.500 -1.578 0.000 1.359 330 K HN 0.967 nan 8.250 nan 0.000 0.441 331 G N 0.016 108.631 108.800 -0.308 0.000 2.232 331 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.226 331 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.226 331 G C 0.523 175.166 174.900 -0.428 0.000 0.996 331 G CA 0.330 45.404 45.100 -0.043 0.000 0.626 331 G HN 1.336 nan 8.290 nan 0.000 0.509 332 G N -1.032 106.937 108.800 -1.384 0.000 2.860 332 G HA2 0.394 4.353 3.960 -0.003 0.000 0.553 332 G HA3 0.394 4.353 3.960 -0.003 0.000 0.553 332 G C 0.171 174.470 174.900 -1.001 0.000 1.439 332 G CA 0.999 45.181 45.100 -1.529 0.000 0.879 332 G HN 2.447 nan 8.290 nan 0.000 0.545 333 S N -1.495 113.790 115.700 -0.692 0.000 2.732 333 S HA 0.695 5.163 4.470 -0.003 0.000 0.293 333 S C 0.965 175.495 174.600 -0.117 0.000 1.159 333 S CA 0.299 58.299 58.200 -0.334 0.000 0.847 333 S CB 1.082 64.103 63.200 -0.298 0.000 1.169 333 S HN 2.128 nan 8.310 nan 0.000 0.501 334 Y N -0.207 120.116 120.300 0.039 0.000 2.556 334 Y HA 0.088 4.636 4.550 -0.003 0.000 0.290 334 Y C 1.678 177.719 175.900 0.235 0.000 1.149 334 Y CA 0.925 59.092 58.100 0.111 0.000 1.329 334 Y CB -0.590 37.956 38.460 0.143 0.000 0.975 334 Y HN 0.360 nan 8.280 nan 0.000 0.561 335 M N -0.117 119.401 119.600 -0.136 0.000 2.514 335 M HA 0.066 4.544 4.480 -0.003 0.000 0.258 335 M C 0.379 176.656 176.300 -0.039 0.000 1.119 335 M CA -0.002 55.289 55.300 -0.014 0.000 1.111 335 M CB -0.621 31.778 32.600 -0.335 0.000 1.390 335 M HN 0.237 nan 8.290 nan 0.000 0.475 336 C N 1.693 120.976 119.300 -0.028 0.000 2.644 336 C HA 0.298 4.756 4.460 -0.003 0.000 0.417 336 C C 0.655 175.707 174.990 0.103 0.000 1.304 336 C CA -0.297 58.666 59.018 -0.093 0.000 2.035 336 C CB -0.416 27.350 27.740 0.043 0.000 2.673 336 C HN 0.418 nan 8.230 nan 0.000 0.602 337 H N 1.250 120.254 119.070 -0.110 0.000 2.996 337 H HA 0.276 4.831 4.556 -0.003 0.000 0.368 337 H C 0.559 175.913 175.328 0.043 0.000 1.185 337 H CA -0.671 55.431 56.048 0.090 0.000 1.160 337 H CB 1.046 30.890 29.762 0.136 0.000 1.820 337 H HN 0.609 nan 8.280 nan 0.000 0.547 338 R N 1.480 121.819 120.500 -0.267 0.000 2.159 338 R HA -0.142 4.196 4.340 -0.003 0.000 0.237 338 R C 1.871 178.178 176.300 0.013 0.000 1.131 338 R CA 2.189 58.190 56.100 -0.166 0.000 0.982 338 R CB -0.296 29.823 30.300 -0.302 0.000 0.868 338 R HN 0.590 nan 8.270 nan 0.000 0.453 339 S N -0.908 115.002 115.700 0.349 0.000 2.382 339 S HA -0.203 4.265 4.470 -0.003 0.000 0.228 339 S C 1.710 176.459 174.600 0.248 0.000 1.027 339 S CA 1.167 59.554 58.200 0.312 0.000 0.991 339 S CB -0.500 62.918 63.200 0.363 0.000 0.823 339 S HN 0.706 nan 8.310 nan 0.000 0.469 340 Y N -1.200 119.119 120.300 0.032 0.000 2.540 340 Y HA 0.642 5.191 4.550 -0.003 0.000 0.257 340 Y C 0.239 176.134 175.900 -0.009 0.000 1.090 340 Y CA -0.924 57.174 58.100 -0.004 0.000 1.242 340 Y CB 0.154 38.574 38.460 -0.067 0.000 1.325 340 Y HN 0.476 nan 8.280 nan 0.000 0.544 341 C N 1.116 120.016 119.300 -0.666 0.000 3.006 341 C HA 0.603 5.061 4.460 -0.003 0.000 0.359 341 C C -2.016 172.833 174.990 -0.236 0.000 1.103 341 C CA -0.563 58.069 59.018 -0.644 0.000 1.286 341 C CB 1.142 28.126 27.740 -1.259 0.000 1.694 341 C HN 0.463 nan 8.230 nan 0.000 0.511 342 Y N 5.048 125.154 120.300 -0.322 0.000 2.634 342 Y HA 0.475 5.023 4.550 -0.003 0.000 0.300 342 Y C 0.643 176.257 175.900 -0.477 0.000 0.977 342 Y CA -0.576 57.259 58.100 -0.443 0.000 1.134 342 Y CB -0.107 38.183 38.460 -0.283 0.000 1.161 342 Y HN 0.819 nan 8.280 nan 0.000 0.623 343 R N 0.567 120.864 120.500 -0.337 0.000 2.472 343 R HA 0.114 4.452 4.340 -0.003 0.000 0.279 343 R C -0.009 176.109 176.300 -0.305 0.000 0.953 343 R CA 0.127 56.060 56.100 -0.277 0.000 1.088 343 R CB 0.146 30.401 30.300 -0.074 0.000 1.197 343 R HN 0.421 nan 8.270 nan 0.000 0.536 344 Y N -0.398 119.838 120.300 -0.107 0.000 2.627 344 Y HA 0.373 4.921 4.550 -0.003 0.000 0.339 344 Y C -0.096 175.855 175.900 0.085 0.000 1.137 344 Y CA -0.857 57.212 58.100 -0.050 0.000 1.361 344 Y CB -0.323 38.125 38.460 -0.020 0.000 1.180 344 Y HN -0.289 nan 8.280 nan 0.000 0.512 345 R N -0.807 119.621 120.500 -0.119 0.000 2.532 345 R HA 0.329 4.668 4.340 -0.003 0.000 0.295 345 R C 0.263 176.547 176.300 -0.027 0.000 0.968 345 R CA -0.525 55.499 56.100 -0.127 0.000 0.916 345 R CB 1.080 31.114 30.300 -0.443 0.000 1.124 345 R HN 0.382 nan 8.270 nan 0.000 0.463 346 c N 1.369 119.968 118.600 -0.002 0.000 2.411 346 c HA -0.142 4.426 4.570 -0.003 0.000 0.279 346 c C 2.472 176.657 174.090 0.159 0.000 1.288 346 c CA 1.439 57.860 56.329 0.153 0.000 1.764 346 c CB -0.885 41.656 42.510 0.053 0.000 1.974 346 c HN 0.948 nan 8.230 nan 0.000 0.498 347 A N 0.323 123.145 122.820 0.003 0.000 2.066 347 A HA 0.417 4.735 4.320 -0.003 0.000 0.218 347 A C 1.394 178.967 177.584 -0.018 0.000 1.157 347 A CA 1.052 53.082 52.037 -0.011 0.000 0.670 347 A CB -0.511 18.431 19.000 -0.096 0.000 0.804 347 A HN 0.569 nan 8.150 nan 0.000 0.453 348 A N 0.513 123.303 122.820 -0.050 0.000 2.448 348 A HA 0.527 4.846 4.320 -0.003 0.000 0.239 348 A C 0.589 178.219 177.584 0.077 0.000 1.080 348 A CA 0.257 52.277 52.037 -0.029 0.000 0.779 348 A CB 0.095 19.035 19.000 -0.101 0.000 1.026 348 A HN 0.791 nan 8.150 nan 0.000 0.499 349 R N -0.347 120.252 120.500 0.165 0.000 2.634 349 R HA 0.685 5.023 4.340 -0.003 0.000 0.263 349 R C -1.331 175.182 176.300 0.354 0.000 1.060 349 R CA -0.527 55.737 56.100 0.274 0.000 0.898 349 R CB 1.002 31.460 30.300 0.263 0.000 1.253 349 R HN 0.633 nan 8.270 nan 0.000 0.461 350 S N 0.772 116.584 115.700 0.186 0.000 2.819 350 S HA 0.524 4.992 4.470 -0.003 0.000 0.299 350 S C -1.612 172.668 174.600 -0.532 0.000 1.192 350 S CA -0.913 57.110 58.200 -0.296 0.000 0.847 350 S CB 1.950 64.849 63.200 -0.501 0.000 1.224 350 S HN 0.742 nan 8.310 nan 0.000 0.537 351 Q N 0.500 119.801 119.800 -0.832 0.000 2.462 351 Q HA 0.630 4.968 4.340 -0.003 0.000 0.285 351 Q C -1.893 173.786 176.000 -0.535 0.000 1.035 351 Q CA -0.665 54.739 55.803 -0.664 0.000 0.799 351 Q CB 1.677 29.750 28.738 -1.108 0.000 1.452 351 Q HN 0.771 nan 8.270 nan 0.000 0.404 352 N N -0.460 118.086 118.700 -0.257 0.000 2.591 352 N HA 0.390 5.128 4.740 -0.003 0.000 0.263 352 N C -1.457 174.106 175.510 0.089 0.000 1.308 352 N CA -0.505 52.469 53.050 -0.127 0.000 0.837 352 N CB 2.143 40.552 38.487 -0.130 0.000 1.548 352 N HN 0.788 nan 8.380 nan 0.000 0.493 353 T N -1.090 113.499 114.554 0.058 0.000 2.940 353 T HA 0.127 4.476 4.350 -0.003 0.000 0.309 353 T C -1.702 173.076 174.700 0.129 0.000 1.056 353 T CA -0.926 61.223 62.100 0.082 0.000 1.137 353 T CB 0.838 69.739 68.868 0.054 0.000 0.976 353 T HN 0.317 nan 8.240 nan 0.000 0.547 354 P HA -0.092 nan 4.420 nan 0.000 0.223 354 P C 0.690 177.999 177.300 0.014 0.000 1.144 354 P CA 1.043 64.020 63.100 -0.205 0.000 0.783 354 P CB 0.014 31.477 31.700 -0.396 0.000 0.771 355 D N -1.767 118.717 120.400 0.139 0.000 2.349 355 D HA 0.039 4.677 4.640 -0.003 0.000 0.214 355 D C 0.285 176.770 176.300 0.308 0.000 1.063 355 D CA -0.125 54.033 54.000 0.264 0.000 0.847 355 D CB -0.482 40.526 40.800 0.346 0.000 0.933 355 D HN -0.069 nan 8.370 nan 0.000 0.513 356 S N 0.007 115.881 115.700 0.289 0.000 2.592 356 S HA 0.530 4.999 4.470 -0.003 0.000 0.271 356 S C 0.165 175.008 174.600 0.404 0.000 1.326 356 S CA -0.478 57.900 58.200 0.298 0.000 1.024 356 S CB 1.025 64.362 63.200 0.228 0.000 0.921 356 S HN 0.482 nan 8.310 nan 0.000 0.527 357 S N -0.116 115.788 115.700 0.339 0.000 2.537 357 S HA 0.870 5.338 4.470 -0.003 0.000 0.270 357 S C -0.990 173.799 174.600 0.314 0.000 1.142 357 S CA -0.761 57.654 58.200 0.359 0.000 0.870 357 S CB 1.634 65.086 63.200 0.420 0.000 1.112 357 S HN 1.147 nan 8.310 nan 0.000 0.466 358 A N 1.003 123.941 122.820 0.196 0.000 2.610 358 A HA 0.786 5.104 4.320 -0.003 0.000 0.291 358 A C 0.522 178.013 177.584 -0.155 0.000 1.086 358 A CA -0.203 51.894 52.037 0.099 0.000 0.677 358 A CB 0.795 19.666 19.000 -0.214 0.000 1.278 358 A HN 1.874 nan 8.150 nan 0.000 0.414 359 S N 0.249 115.980 115.700 0.051 0.000 2.603 359 S HA -0.077 4.391 4.470 -0.003 0.000 0.229 359 S C 0.597 175.392 174.600 0.326 0.000 0.972 359 S CA 1.271 59.496 58.200 0.042 0.000 0.935 359 S CB -0.498 63.034 63.200 0.553 0.000 0.769 359 S HN 1.040 nan 8.310 nan 0.000 0.536 360 N N 0.305 119.195 118.700 0.317 0.000 2.241 360 N HA 0.249 4.987 4.740 -0.003 0.000 0.238 360 N C -0.601 175.072 175.510 0.272 0.000 1.244 360 N CA -0.521 52.710 53.050 0.302 0.000 0.880 360 N CB 0.057 38.672 38.487 0.213 0.000 1.179 360 N HN 0.415 nan 8.380 nan 0.000 0.513 361 L N 0.119 121.436 121.223 0.156 0.000 2.381 361 L HA 0.911 5.249 4.340 -0.003 0.000 0.274 361 L C 0.019 176.966 176.870 0.128 0.000 0.988 361 L CA -0.318 54.571 54.840 0.082 0.000 0.824 361 L CB 1.582 43.554 42.059 -0.145 0.000 1.263 361 L HN 0.205 nan 8.230 nan 0.000 0.410 362 G N 3.150 112.056 108.800 0.178 0.000 3.039 362 G HA2 0.710 4.668 3.960 -0.003 0.000 0.202 362 G HA3 0.710 4.668 3.960 -0.003 0.000 0.202 362 G C -1.294 173.905 174.900 0.498 0.000 1.151 362 G CA 0.072 45.362 45.100 0.316 0.000 0.836 362 G HN 0.931 nan 8.290 nan 0.000 0.598 363 F N -1.327 118.726 119.950 0.171 0.000 2.842 363 F HA 0.787 5.313 4.527 -0.003 0.000 0.319 363 F C -1.024 174.891 175.800 0.192 0.000 1.159 363 F CA -1.386 56.752 58.000 0.231 0.000 0.902 363 F CB 1.204 40.375 39.000 0.284 0.000 1.311 363 F HN 0.803 nan 8.300 nan 0.000 0.453 364 R N 1.000 121.674 120.500 0.290 0.000 2.808 364 R HA 0.900 5.238 4.340 -0.003 0.000 0.272 364 R C -1.779 174.750 176.300 0.382 0.000 0.995 364 R CA -0.721 55.486 56.100 0.178 0.000 0.917 364 R CB 1.571 31.982 30.300 0.185 0.000 1.217 364 R HN 0.879 nan 8.270 nan 0.000 0.471 365 c N 0.686 119.477 118.600 0.317 0.000 2.349 365 c HA 0.956 5.524 4.570 -0.003 0.000 0.361 365 c C 0.321 174.571 174.090 0.266 0.000 1.189 365 c CA -0.147 56.376 56.329 0.323 0.000 2.155 365 c CB 1.206 43.908 42.510 0.319 0.000 2.336 365 c HN 0.937 nan 8.230 nan 0.000 0.540 366 A N 0.380 123.356 122.820 0.261 0.000 2.485 366 A HA 1.018 5.337 4.320 -0.003 0.000 0.292 366 A C -0.993 176.742 177.584 0.251 0.000 1.147 366 A CA -0.221 52.001 52.037 0.307 0.000 0.750 366 A CB 1.272 20.539 19.000 0.444 0.000 1.331 366 A HN 1.769 nan 8.150 nan 0.000 0.419 367 A N -0.357 122.652 122.820 0.315 0.000 2.574 367 A HA 0.603 4.921 4.320 -0.003 0.000 0.297 367 A C -0.391 177.389 177.584 0.327 0.000 1.062 367 A CA -0.349 51.825 52.037 0.229 0.000 0.686 367 A CB 0.777 19.848 19.000 0.119 0.000 1.285 367 A HN 0.584 nan 8.150 nan 0.000 0.403 368 D N 0.431 120.964 120.400 0.222 0.000 2.117 368 D HA -0.012 4.626 4.640 -0.003 0.000 0.197 368 D C 0.712 177.185 176.300 0.288 0.000 0.987 368 D CA 1.579 55.716 54.000 0.228 0.000 0.829 368 D CB 0.176 41.050 40.800 0.123 0.000 0.961 368 D HN 0.544 nan 8.370 nan 0.000 0.460 369 R N -0.872 119.736 120.500 0.180 0.000 2.855 369 R HA 0.494 4.832 4.340 -0.003 0.000 0.266 369 R C -0.696 175.493 176.300 -0.185 0.000 1.034 369 R CA -0.908 55.244 56.100 0.087 0.000 0.944 369 R CB 1.704 32.033 30.300 0.047 0.000 1.219 369 R HN -0.100 nan 8.270 nan 0.000 0.474 370 L N 3.556 124.502 121.223 -0.461 0.000 2.462 370 L HA 0.181 4.519 4.340 -0.003 0.000 0.272 370 L C -1.435 175.289 176.870 -0.245 0.000 1.166 370 L CA -1.123 53.416 54.840 -0.501 0.000 0.880 370 L CB -0.063 41.691 42.059 -0.509 0.000 1.142 370 L HN 0.435 nan 8.230 nan 0.000 0.473 371 P HA 0.000 nan 4.420 nan 0.000 0.216 371 P CA 0.000 63.010 63.100 -0.150 0.000 0.800 371 P CB 0.000 31.613 31.700 -0.145 0.000 0.726