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 2r1b_1_B DATA FIRST_RESID 80 DATA SEQUENCE GGHAGTTYIF SKGGGQITYK WPPNDRPSTR ADRLAIGFST VQKEAVLVRV DATA SEQUENCE DSSSGLGDYL ELHIHQGKIG VKFNVGTDDI AIEESNAIIN DGKYHVVRFT DATA SEQUENCE RSGGNATLQV DSWPVIERYX XXXXXXXXXX XXXXXXPYRL GRVVDEWLLD DATA SEQUENCE KGRQLTIFNS QATIIIGGKE QGQPFQGQLS GLYYNGLKVL NMAAENDANI DATA SEQUENCE AIVGNVRLVG EVP 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 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 80 G C 0.000 174.669 174.900 -0.386 0.000 0.946 80 G CA 0.000 44.994 45.100 -0.177 0.000 0.502 81 G N -1.677 106.723 108.800 -0.667 0.000 3.021 81 G HA2 0.544 4.504 3.960 -0.000 0.000 0.290 81 G HA3 0.544 4.504 3.960 -0.000 0.000 0.290 81 G C -1.199 172.902 174.900 -1.333 0.000 1.291 81 G CA -0.655 43.818 45.100 -1.045 0.000 0.834 81 G HN 0.570 nan 8.290 nan 0.000 0.564 82 H N 0.387 119.037 119.070 -0.699 0.000 3.004 82 H HA 0.437 4.993 4.556 -0.001 0.000 0.316 82 H C 0.299 175.512 175.328 -0.191 0.000 1.014 82 H CA 0.964 56.832 56.048 -0.299 0.000 1.454 82 H CB 0.993 30.740 29.762 -0.025 0.000 1.472 82 H HN 0.623 nan 8.280 nan 0.000 0.571 83 A N 2.794 125.618 122.820 0.006 0.000 2.386 83 A HA 0.624 4.943 4.320 -0.000 0.000 0.311 83 A C 0.696 178.311 177.584 0.050 0.000 1.068 83 A CA 0.077 52.113 52.037 -0.002 0.000 0.743 83 A CB 1.441 20.420 19.000 -0.035 0.000 1.258 83 A HN 0.944 nan 8.150 nan 0.000 0.429 84 G N 0.680 109.496 108.800 0.027 0.000 2.569 84 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.259 84 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.259 84 G C 0.242 175.162 174.900 0.033 0.000 1.263 84 G CA -0.052 45.067 45.100 0.031 0.000 0.928 84 G HN 1.612 nan 8.290 nan 0.000 0.572 85 T N 1.662 116.240 114.554 0.040 0.000 2.831 85 T HA 0.467 4.817 4.350 -0.000 0.000 0.291 85 T C 0.776 175.508 174.700 0.054 0.000 0.981 85 T CA 1.420 63.532 62.100 0.020 0.000 1.174 85 T CB -0.047 68.858 68.868 0.062 0.000 0.929 85 T HN 1.614 nan 8.240 nan 0.000 0.532 86 T N 1.565 116.090 114.554 -0.049 0.000 2.952 86 T HA 0.615 4.965 4.350 -0.000 0.000 0.305 86 T C -1.319 173.308 174.700 -0.122 0.000 1.064 86 T CA -0.872 61.235 62.100 0.011 0.000 1.008 86 T CB 1.001 69.860 68.868 -0.016 0.000 1.078 86 T HN 0.416 nan 8.240 nan 0.000 0.459 87 Y N 1.297 121.646 120.300 0.083 0.000 2.429 87 Y HA 0.681 5.230 4.550 -0.001 0.000 0.342 87 Y C 0.106 176.073 175.900 0.112 0.000 1.004 87 Y CA -1.280 56.849 58.100 0.049 0.000 1.075 87 Y CB 1.900 40.384 38.460 0.041 0.000 1.214 87 Y HN 0.636 nan 8.280 nan 0.000 0.455 88 I N 3.662 124.331 120.570 0.165 0.000 2.377 88 I HA 0.259 4.429 4.170 -0.000 0.000 0.293 88 I C -1.183 174.980 176.117 0.077 0.000 0.987 88 I CA -0.553 60.859 61.300 0.186 0.000 1.185 88 I CB 0.854 38.902 38.000 0.079 0.000 1.341 88 I HN 0.381 nan 8.210 nan 0.000 0.455 89 F N 4.382 124.429 119.950 0.161 0.000 2.385 89 F HA 0.396 4.922 4.527 -0.000 0.000 0.360 89 F C 0.626 176.443 175.800 0.029 0.000 1.122 89 F CA -0.115 57.959 58.000 0.125 0.000 1.090 89 F CB 1.290 40.432 39.000 0.237 0.000 1.150 89 F HN 0.349 nan 8.300 nan 0.000 0.472 90 S N 1.801 117.569 115.700 0.113 0.000 2.766 90 S HA 0.391 4.860 4.470 -0.000 0.000 0.307 90 S C -0.331 174.296 174.600 0.045 0.000 1.121 90 S CA -1.188 57.045 58.200 0.056 0.000 0.980 90 S CB 1.109 64.325 63.200 0.025 0.000 1.159 90 S HN 0.405 nan 8.310 nan 0.000 0.546 91 K N 0.649 121.062 120.400 0.021 0.000 2.530 91 K HA 0.161 4.480 4.320 -0.000 0.000 0.280 91 K C 1.134 177.748 176.600 0.023 0.000 1.004 91 K CA 1.228 57.524 56.287 0.015 0.000 1.071 91 K CB -0.155 32.349 32.500 0.007 0.000 0.876 91 K HN 0.942 nan 8.250 nan 0.000 0.487 92 G N 1.983 110.799 108.800 0.026 0.000 2.349 92 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.213 92 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.213 92 G C 0.461 175.393 174.900 0.054 0.000 1.044 92 G CA -0.019 45.100 45.100 0.031 0.000 0.633 92 G HN 1.320 nan 8.290 nan 0.000 0.506 93 G N -0.883 107.967 108.800 0.082 0.000 2.796 93 G HA2 0.516 4.476 3.960 -0.000 0.000 0.571 93 G HA3 0.516 4.476 3.960 -0.000 0.000 0.571 93 G C 0.753 175.739 174.900 0.144 0.000 1.370 93 G CA 0.721 45.913 45.100 0.154 0.000 0.856 93 G HN 2.537 nan 8.290 nan 0.000 0.538 94 G N -1.643 107.299 108.800 0.237 0.000 2.561 94 G HA2 0.797 4.757 3.960 -0.000 0.000 0.310 94 G HA3 0.797 4.757 3.960 -0.000 0.000 0.310 94 G C -1.145 173.907 174.900 0.253 0.000 1.292 94 G CA 0.676 45.868 45.100 0.154 0.000 0.811 94 G HN 1.225 nan 8.290 nan 0.000 0.482 95 Q N -0.820 119.071 119.800 0.152 0.000 2.320 95 Q HA 0.624 4.964 4.340 -0.000 0.000 0.272 95 Q C -1.721 174.320 176.000 0.067 0.000 1.023 95 Q CA -0.616 55.282 55.803 0.158 0.000 0.855 95 Q CB 2.431 31.215 28.738 0.077 0.000 1.367 95 Q HN 0.517 nan 8.270 nan 0.000 0.406 96 I N 2.425 123.042 120.570 0.078 0.000 2.406 96 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 96 I C -0.761 175.352 176.117 -0.006 0.000 0.999 96 I CA -0.531 60.755 61.300 -0.024 0.000 1.124 96 I CB 2.238 40.185 38.000 -0.089 0.000 1.289 96 I HN 0.509 nan 8.210 nan 0.000 0.441 97 T N 5.183 119.727 114.554 -0.017 0.000 2.809 97 T HA 0.308 4.658 4.350 -0.000 0.000 0.284 97 T C -1.068 173.622 174.700 -0.016 0.000 0.992 97 T CA -0.448 61.644 62.100 -0.014 0.000 0.957 97 T CB 0.850 69.704 68.868 -0.023 0.000 0.942 97 T HN 0.290 nan 8.240 nan 0.000 0.439 98 Y N 3.268 123.470 120.300 -0.164 0.000 2.328 98 Y HA 0.544 5.094 4.550 -0.001 0.000 0.337 98 Y C -0.017 175.720 175.900 -0.271 0.000 1.008 98 Y CA -0.916 57.033 58.100 -0.252 0.000 1.129 98 Y CB 0.832 39.066 38.460 -0.376 0.000 1.185 98 Y HN 0.447 nan 8.280 nan 0.000 0.476 99 K N 7.395 127.302 120.400 -0.822 0.000 2.394 99 K HA 0.200 4.520 4.320 -0.000 0.000 0.260 99 K C -1.007 175.191 176.600 -0.670 0.000 0.967 99 K CA -0.557 55.428 56.287 -0.503 0.000 0.855 99 K CB 0.646 32.997 32.500 -0.248 0.000 1.101 99 K HN 0.678 nan 8.250 nan 0.000 0.433 100 W N 4.420 125.497 121.300 -0.371 0.000 2.193 100 W HA 0.093 4.753 4.660 -0.000 0.000 0.338 100 W C -1.929 174.500 176.519 -0.150 0.000 1.310 100 W CA -1.590 55.631 57.345 -0.206 0.000 1.243 100 W CB 0.239 29.689 29.460 -0.016 0.000 1.165 100 W HN 0.428 nan 8.180 nan 0.000 0.566 101 P HA -0.039 nan 4.420 nan 0.000 0.264 101 P C -1.718 175.633 177.300 0.085 0.000 1.183 101 P CA -0.334 62.803 63.100 0.062 0.000 0.763 101 P CB 0.029 31.764 31.700 0.058 0.000 0.807 102 P HA -0.255 nan 4.420 nan 0.000 0.220 102 P C 0.926 178.239 177.300 0.021 0.000 1.155 102 P CA 1.683 64.803 63.100 0.032 0.000 0.880 102 P CB -0.092 31.618 31.700 0.017 0.000 0.790 103 N N -1.467 117.247 118.700 0.024 0.000 2.467 103 N HA -0.057 4.683 4.740 -0.000 0.000 0.184 103 N C 0.282 175.798 175.510 0.010 0.000 1.106 103 N CA 0.831 53.888 53.050 0.012 0.000 0.892 103 N CB -0.330 38.166 38.487 0.015 0.000 0.969 103 N HN 0.136 nan 8.380 nan 0.000 0.454 104 D N -0.427 119.992 120.400 0.033 0.000 2.462 104 D HA 0.103 4.743 4.640 -0.000 0.000 0.221 104 D C -0.116 176.144 176.300 -0.067 0.000 1.173 104 D CA -0.113 53.910 54.000 0.038 0.000 0.831 104 D CB 0.378 41.263 40.800 0.141 0.000 1.001 104 D HN 0.079 nan 8.370 nan 0.000 0.499 105 R N 2.064 122.479 120.500 -0.142 0.000 2.449 105 R HA 0.216 4.556 4.340 -0.000 0.000 0.296 105 R C -2.190 173.837 176.300 -0.454 0.000 1.047 105 R CA -1.019 54.843 56.100 -0.397 0.000 1.018 105 R CB 0.245 30.400 30.300 -0.241 0.000 0.962 105 R HN -0.016 nan 8.270 nan 0.000 0.428 106 P HA 0.115 nan 4.420 nan 0.000 0.274 106 P C -0.909 176.155 177.300 -0.393 0.000 1.231 106 P CA -0.371 62.440 63.100 -0.482 0.000 0.790 106 P CB 1.176 32.557 31.700 -0.531 0.000 0.951 107 S N 0.415 115.973 115.700 -0.237 0.000 2.659 107 S HA 0.528 4.997 4.470 -0.000 0.000 0.312 107 S C -0.394 174.145 174.600 -0.101 0.000 1.114 107 S CA -0.536 57.570 58.200 -0.156 0.000 1.063 107 S CB 0.843 63.990 63.200 -0.087 0.000 0.996 107 S HN 0.599 nan 8.310 nan 0.000 0.478 108 T N 0.412 114.926 114.554 -0.068 0.000 2.856 108 T HA 0.497 4.846 4.350 -0.000 0.000 0.283 108 T C 0.808 175.529 174.700 0.035 0.000 1.008 108 T CA -1.042 61.040 62.100 -0.029 0.000 0.997 108 T CB 1.618 70.453 68.868 -0.055 0.000 0.992 108 T HN 0.421 nan 8.240 nan 0.000 0.454 109 R N 0.943 121.451 120.500 0.013 0.000 2.153 109 R HA 0.328 4.668 4.340 -0.000 0.000 0.218 109 R C 0.793 177.101 176.300 0.013 0.000 1.072 109 R CA 0.724 56.837 56.100 0.022 0.000 0.990 109 R CB 0.078 30.382 30.300 0.007 0.000 0.889 109 R HN 0.812 nan 8.270 nan 0.000 0.452 110 A N 0.986 123.804 122.820 -0.003 0.000 2.449 110 A HA 0.482 4.801 4.320 -0.000 0.000 0.302 110 A C -1.612 175.952 177.584 -0.033 0.000 1.048 110 A CA -0.901 51.118 52.037 -0.030 0.000 0.708 110 A CB 1.652 20.626 19.000 -0.043 0.000 1.274 110 A HN -0.055 nan 8.150 nan 0.000 0.410 111 D N 0.626 121.004 120.400 -0.037 0.000 2.601 111 D HA 0.627 5.267 4.640 -0.000 0.000 0.230 111 D C -0.826 175.459 176.300 -0.025 0.000 1.106 111 D CA -0.289 53.705 54.000 -0.010 0.000 0.873 111 D CB 1.965 42.895 40.800 0.217 0.000 1.515 111 D HN 0.525 nan 8.370 nan 0.000 0.468 112 R N 0.630 121.141 120.500 0.018 0.000 2.533 112 R HA 0.578 4.918 4.340 -0.000 0.000 0.288 112 R C -1.447 175.017 176.300 0.273 0.000 1.039 112 R CA -0.881 55.284 56.100 0.109 0.000 0.909 112 R CB 2.205 32.580 30.300 0.124 0.000 1.195 112 R HN 0.259 nan 8.270 nan 0.000 0.438 113 L N 1.915 123.361 121.223 0.372 0.000 2.431 113 L HA 0.885 5.225 4.340 -0.000 0.000 0.266 113 L C -1.633 175.435 176.870 0.330 0.000 0.978 113 L CA -0.262 54.843 54.840 0.442 0.000 0.822 113 L CB 2.219 44.575 42.059 0.495 0.000 1.310 113 L HN 0.801 nan 8.230 nan 0.000 0.409 114 A N 5.289 128.291 122.820 0.303 0.000 2.515 114 A HA 0.898 5.218 4.320 -0.000 0.000 0.298 114 A C -1.602 176.103 177.584 0.201 0.000 1.059 114 A CA -0.436 51.731 52.037 0.215 0.000 0.698 114 A CB 1.381 20.477 19.000 0.160 0.000 1.289 114 A HN 0.912 nan 8.150 nan 0.000 0.404 115 I N 0.216 120.890 120.570 0.173 0.000 2.984 115 I HA 0.666 4.836 4.170 -0.000 0.000 0.303 115 I C -0.124 176.105 176.117 0.187 0.000 1.381 115 I CA -0.532 60.876 61.300 0.180 0.000 0.988 115 I CB 2.268 40.350 38.000 0.136 0.000 1.307 115 I HN 0.929 nan 8.210 nan 0.000 0.460 116 G N 4.166 113.092 108.800 0.211 0.000 2.416 116 G HA2 0.716 4.676 3.960 -0.000 0.000 0.329 116 G HA3 0.716 4.676 3.960 -0.000 0.000 0.329 116 G C -1.505 173.575 174.900 0.300 0.000 1.173 116 G CA -0.425 44.719 45.100 0.074 0.000 0.929 116 G HN 0.609 nan 8.290 nan 0.000 0.475 117 F N 0.024 120.000 119.950 0.044 0.000 2.668 117 F HA 0.839 5.366 4.527 -0.001 0.000 0.309 117 F C -0.468 175.538 175.800 0.344 0.000 1.117 117 F CA -1.451 56.727 58.000 0.297 0.000 0.951 117 F CB 1.822 40.892 39.000 0.116 0.000 1.323 117 F HN 0.651 nan 8.300 nan 0.000 0.451 118 S N 0.557 116.672 115.700 0.691 0.000 2.536 118 S HA 0.826 5.296 4.470 -0.000 0.000 0.271 118 S C -1.048 173.868 174.600 0.526 0.000 1.134 118 S CA -0.491 58.012 58.200 0.505 0.000 0.897 118 S CB 1.621 65.059 63.200 0.396 0.000 1.094 118 S HN 1.277 nan 8.310 nan 0.000 0.473 119 T N -0.243 114.553 114.554 0.402 0.000 2.893 119 T HA 0.432 4.781 4.350 -0.000 0.000 0.337 119 T C -0.040 174.756 174.700 0.160 0.000 1.587 119 T CA 0.001 62.220 62.100 0.198 0.000 1.066 119 T CB 1.251 70.222 68.868 0.173 0.000 1.414 119 T HN 1.610 nan 8.240 nan 0.000 0.488 120 V N 0.767 120.719 119.914 0.062 0.000 3.578 120 V HA 0.462 4.582 4.120 -0.000 0.000 0.290 120 V C 0.668 176.782 176.094 0.032 0.000 1.376 120 V CA 0.034 62.370 62.300 0.060 0.000 1.083 120 V CB -0.513 31.336 31.823 0.042 0.000 0.911 120 V HN 0.781 nan 8.190 nan 0.000 0.433 121 Q N 1.061 120.863 119.800 0.004 0.000 2.337 121 Q HA 0.232 4.572 4.340 -0.000 0.000 0.270 121 Q C 0.719 176.722 176.000 0.006 0.000 1.002 121 Q CA 0.040 55.834 55.803 -0.016 0.000 0.888 121 Q CB 1.307 30.010 28.738 -0.057 0.000 1.222 121 Q HN 0.435 nan 8.270 nan 0.000 0.400 122 K N 1.461 121.860 120.400 -0.001 0.000 2.211 122 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 122 K C -0.219 176.365 176.600 -0.027 0.000 1.050 122 K CA 1.036 57.323 56.287 0.001 0.000 0.945 122 K CB 0.310 32.813 32.500 0.006 0.000 0.732 122 K HN 0.471 nan 8.250 nan 0.000 0.451 123 E N -1.207 118.961 120.200 -0.055 0.000 2.304 123 E HA 0.561 4.911 4.350 -0.000 0.000 0.277 123 E C -1.741 174.787 176.600 -0.120 0.000 0.898 123 E CA -0.425 55.894 56.400 -0.135 0.000 0.764 123 E CB 2.345 31.991 29.700 -0.090 0.000 1.216 123 E HN 0.183 nan 8.360 nan 0.000 0.419 124 A N 1.371 124.088 122.820 -0.171 0.000 2.597 124 A HA 0.616 4.936 4.320 -0.000 0.000 0.292 124 A C -1.575 175.956 177.584 -0.089 0.000 1.057 124 A CA -0.640 51.361 52.037 -0.059 0.000 0.674 124 A CB 1.162 20.225 19.000 0.106 0.000 1.278 124 A HN 0.305 nan 8.150 nan 0.000 0.416 125 V N 2.159 122.050 119.914 -0.039 0.000 2.427 125 V HA 0.368 4.488 4.120 -0.000 0.000 0.286 125 V C 0.412 176.433 176.094 -0.122 0.000 1.034 125 V CA -0.143 62.130 62.300 -0.045 0.000 0.893 125 V CB 1.253 33.068 31.823 -0.013 0.000 0.982 125 V HN 0.852 nan 8.190 nan 0.000 0.452 126 L N 5.232 126.320 121.223 -0.224 0.000 2.262 126 L HA 0.336 4.675 4.340 -0.000 0.000 0.197 126 L C 0.275 176.953 176.870 -0.320 0.000 1.073 126 L CA 1.181 55.766 54.840 -0.426 0.000 0.800 126 L CB 0.195 41.927 42.059 -0.545 0.000 0.987 126 L HN 0.455 nan 8.230 nan 0.000 0.470 127 V N -0.593 119.187 119.914 -0.222 0.000 2.760 127 V HA 0.525 4.645 4.120 -0.000 0.000 0.309 127 V C -0.752 175.274 176.094 -0.113 0.000 1.077 127 V CA -0.801 61.400 62.300 -0.165 0.000 0.910 127 V CB 2.584 34.308 31.823 -0.164 0.000 1.008 127 V HN 0.198 nan 8.190 nan 0.000 0.424 128 R N 2.351 122.808 120.500 -0.071 0.000 2.621 128 R HA 0.817 5.157 4.340 -0.000 0.000 0.284 128 R C -2.025 174.281 176.300 0.010 0.000 0.998 128 R CA -0.447 55.647 56.100 -0.010 0.000 0.895 128 R CB 2.324 32.636 30.300 0.020 0.000 1.195 128 R HN 0.533 nan 8.270 nan 0.000 0.450 129 V N 3.966 123.924 119.914 0.074 0.000 2.384 129 V HA 0.359 4.479 4.120 -0.000 0.000 0.287 129 V C -0.488 175.828 176.094 0.371 0.000 1.020 129 V CA -0.608 61.794 62.300 0.170 0.000 0.850 129 V CB 1.559 33.444 31.823 0.102 0.000 0.987 129 V HN 0.765 nan 8.190 nan 0.000 0.436 130 D N 2.435 123.019 120.400 0.307 0.000 2.248 130 D HA 0.434 5.074 4.640 -0.000 0.000 0.246 130 D C 0.069 176.546 176.300 0.295 0.000 1.027 130 D CA -0.100 54.088 54.000 0.314 0.000 0.853 130 D CB 2.405 43.313 40.800 0.180 0.000 1.243 130 D HN 0.631 nan 8.370 nan 0.000 0.462 131 S N 0.593 116.494 115.700 0.335 0.000 2.617 131 S HA 0.255 4.724 4.470 -0.000 0.000 0.259 131 S C 0.732 175.410 174.600 0.131 0.000 1.301 131 S CA -0.802 57.522 58.200 0.206 0.000 0.984 131 S CB 0.823 64.172 63.200 0.248 0.000 0.954 131 S HN 0.483 nan 8.310 nan 0.000 0.572 132 S N 0.548 116.294 115.700 0.078 0.000 2.606 132 S HA 0.273 4.742 4.470 -0.000 0.000 0.257 132 S C 0.381 175.015 174.600 0.056 0.000 1.327 132 S CA -0.341 57.894 58.200 0.059 0.000 0.984 132 S CB 0.121 63.340 63.200 0.032 0.000 0.941 132 S HN 1.035 nan 8.310 nan 0.000 0.576 133 S N -0.168 115.557 115.700 0.041 0.000 2.549 133 S HA 0.462 4.932 4.470 -0.000 0.000 0.283 133 S C 1.434 176.053 174.600 0.030 0.000 1.320 133 S CA 0.425 58.645 58.200 0.034 0.000 1.058 133 S CB -0.692 62.522 63.200 0.024 0.000 0.882 133 S HN 2.236 nan 8.310 nan 0.000 0.498 134 G N 3.100 111.918 108.800 0.030 0.000 2.199 134 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.254 134 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.254 134 G C -0.048 174.872 174.900 0.034 0.000 0.982 134 G CA 0.385 45.501 45.100 0.025 0.000 0.632 134 G HN 0.739 nan 8.290 nan 0.000 0.529 135 L N -0.134 121.119 121.223 0.050 0.000 2.334 135 L HA 0.692 5.032 4.340 -0.000 0.000 0.272 135 L C 1.597 178.522 176.870 0.093 0.000 1.020 135 L CA -0.168 54.712 54.840 0.067 0.000 0.812 135 L CB 1.752 43.857 42.059 0.076 0.000 1.264 135 L HN 0.088 nan 8.230 nan 0.000 0.439 136 G N -0.676 108.186 108.800 0.103 0.000 2.921 136 G HA2 0.021 3.981 3.960 -0.000 0.000 0.213 136 G HA3 0.021 3.981 3.960 -0.000 0.000 0.213 136 G C 0.116 175.133 174.900 0.196 0.000 1.143 136 G CA -0.179 44.997 45.100 0.127 0.000 0.764 136 G HN 0.530 nan 8.290 nan 0.000 0.542 137 D N 0.322 120.832 120.400 0.183 0.000 2.382 137 D HA 0.458 5.098 4.640 -0.000 0.000 0.245 137 D C -0.156 176.260 176.300 0.193 0.000 1.120 137 D CA 0.355 54.422 54.000 0.111 0.000 0.890 137 D CB 0.852 41.749 40.800 0.162 0.000 1.201 137 D HN 0.476 nan 8.370 nan 0.000 0.433 138 Y N -0.644 119.508 120.300 -0.247 0.000 2.750 138 Y HA 0.619 5.169 4.550 -0.000 0.000 0.335 138 Y C -2.281 173.421 175.900 -0.330 0.000 1.252 138 Y CA -1.507 56.492 58.100 -0.168 0.000 1.064 138 Y CB 0.960 39.418 38.460 -0.004 0.000 1.321 138 Y HN 0.230 nan 8.280 nan 0.000 0.451 139 L N 1.876 123.086 121.223 -0.022 0.000 2.493 139 L HA 0.646 4.985 4.340 -0.000 0.000 0.265 139 L C -1.596 175.309 176.870 0.059 0.000 0.954 139 L CA -0.488 54.280 54.840 -0.119 0.000 0.844 139 L CB 2.287 44.295 42.059 -0.085 0.000 1.302 139 L HN 0.900 nan 8.230 nan 0.000 0.405 140 E N 3.975 124.174 120.200 -0.003 0.000 2.275 140 E HA 0.519 4.868 4.350 -0.000 0.000 0.270 140 E C -2.039 174.403 176.600 -0.263 0.000 0.882 140 E CA -0.834 55.557 56.400 -0.014 0.000 0.758 140 E CB 2.062 31.869 29.700 0.178 0.000 1.195 140 E HN 0.671 nan 8.360 nan 0.000 0.419 141 L N 6.215 127.277 121.223 -0.269 0.000 2.296 141 L HA 0.531 4.870 4.340 -0.000 0.000 0.286 141 L C -1.061 175.644 176.870 -0.275 0.000 1.023 141 L CA -0.011 54.609 54.840 -0.367 0.000 0.812 141 L CB 0.957 42.853 42.059 -0.272 0.000 1.223 141 L HN 0.685 nan 8.230 nan 0.000 0.421 142 H N 3.182 122.165 119.070 -0.145 0.000 2.960 142 H HA 0.606 5.162 4.556 -0.001 0.000 0.323 142 H C -1.436 173.769 175.328 -0.205 0.000 1.326 142 H CA -1.249 54.692 56.048 -0.178 0.000 1.124 142 H CB 1.482 31.180 29.762 -0.107 0.000 1.853 142 H HN 0.505 nan 8.280 nan 0.000 0.536 143 I N 1.778 122.293 120.570 -0.092 0.000 2.498 143 I HA 0.281 4.450 4.170 -0.000 0.000 0.290 143 I C -0.820 175.062 176.117 -0.391 0.000 1.032 143 I CA -0.538 60.680 61.300 -0.137 0.000 1.073 143 I CB 1.854 39.781 38.000 -0.121 0.000 1.251 143 I HN 0.475 nan 8.210 nan 0.000 0.426 144 H N 6.303 125.362 119.070 -0.018 0.000 2.759 144 H HA 0.272 4.827 4.556 -0.000 0.000 0.354 144 H C -0.655 174.657 175.328 -0.026 0.000 1.074 144 H CA -0.509 55.507 56.048 -0.054 0.000 1.226 144 H CB 2.224 31.920 29.762 -0.110 0.000 1.648 144 H HN 0.529 nan 8.280 nan 0.000 0.529 145 Q N 1.210 121.061 119.800 0.084 0.000 2.435 145 Q HA -0.194 4.145 4.340 -0.000 0.000 0.286 145 Q C 0.990 177.010 176.000 0.034 0.000 1.229 145 Q CA 1.172 57.002 55.803 0.045 0.000 0.884 145 Q CB -1.774 26.986 28.738 0.037 0.000 1.245 145 Q HN 1.252 nan 8.270 nan 0.000 0.488 146 G N -0.668 108.150 108.800 0.030 0.000 2.153 146 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.252 146 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.252 146 G C -0.067 174.852 174.900 0.031 0.000 0.994 146 G CA 0.753 45.873 45.100 0.032 0.000 0.698 146 G HN 0.182 nan 8.290 nan 0.000 0.521 147 K N 0.182 120.604 120.400 0.037 0.000 2.292 147 K HA 0.604 4.923 4.320 -0.000 0.000 0.257 147 K C 0.401 177.033 176.600 0.054 0.000 0.940 147 K CA -1.084 55.226 56.287 0.039 0.000 0.811 147 K CB 2.165 34.689 32.500 0.039 0.000 1.120 147 K HN 0.560 nan 8.250 nan 0.000 0.428 148 I N -1.154 119.440 120.570 0.040 0.000 2.519 148 I HA 0.643 4.813 4.170 -0.000 0.000 0.287 148 I C 0.260 176.418 176.117 0.068 0.000 1.047 148 I CA 0.477 61.787 61.300 0.016 0.000 1.381 148 I CB 1.369 39.350 38.000 -0.031 0.000 1.417 148 I HN 0.618 nan 8.210 nan 0.000 0.540 149 G N 4.676 113.513 108.800 0.062 0.000 2.649 149 G HA2 0.665 4.625 3.960 -0.000 0.000 0.290 149 G HA3 0.665 4.625 3.960 -0.000 0.000 0.290 149 G C -1.329 173.392 174.900 -0.299 0.000 1.426 149 G CA -0.229 44.890 45.100 0.033 0.000 0.794 149 G HN 1.387 nan 8.290 nan 0.000 0.483 150 V N -2.117 117.645 119.914 -0.254 0.000 2.962 150 V HA 0.985 5.104 4.120 -0.000 0.000 0.313 150 V C -0.835 175.152 176.094 -0.179 0.000 1.099 150 V CA -1.159 60.888 62.300 -0.423 0.000 0.971 150 V CB 1.703 33.238 31.823 -0.480 0.000 1.028 150 V HN 1.235 nan 8.190 nan 0.000 0.430 151 K N 2.693 123.016 120.400 -0.129 0.000 2.498 151 K HA 0.864 5.184 4.320 -0.000 0.000 0.254 151 K C -1.376 175.171 176.600 -0.089 0.000 0.933 151 K CA -0.649 55.636 56.287 -0.004 0.000 0.806 151 K CB 2.478 35.075 32.500 0.161 0.000 1.301 151 K HN 1.079 nan 8.250 nan 0.000 0.432 152 F N -1.057 118.650 119.950 -0.405 0.000 2.686 152 F HA 0.610 5.137 4.527 -0.001 0.000 0.311 152 F C -1.739 173.628 175.800 -0.722 0.000 1.128 152 F CA -0.918 56.613 58.000 -0.782 0.000 0.946 152 F CB 1.949 40.644 39.000 -0.509 0.000 1.336 152 F HN 0.578 nan 8.300 nan 0.000 0.457 153 N N 0.932 119.206 118.700 -0.709 0.000 2.425 153 N HA 0.423 5.162 4.740 -0.000 0.000 0.289 153 N C -0.742 174.637 175.510 -0.218 0.000 1.074 153 N CA -0.407 52.404 53.050 -0.397 0.000 0.905 153 N CB 2.513 40.837 38.487 -0.271 0.000 1.586 153 N HN 0.932 nan 8.380 nan 0.000 0.490 154 V N 0.670 120.552 119.914 -0.054 0.000 3.276 154 V HA 0.635 4.755 4.120 -0.000 0.000 0.319 154 V C 0.963 177.073 176.094 0.026 0.000 1.427 154 V CA 0.648 62.941 62.300 -0.012 0.000 1.102 154 V CB 0.328 32.186 31.823 0.058 0.000 1.020 154 V HN 0.786 nan 8.190 nan 0.000 0.456 155 G N -0.824 107.980 108.800 0.006 0.000 3.254 155 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.219 155 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.219 155 G C 0.275 175.179 174.900 0.008 0.000 0.964 155 G CA 0.488 45.600 45.100 0.020 0.000 0.823 155 G HN 0.431 nan 8.290 nan 0.000 0.579 156 T N 0.328 114.876 114.554 -0.010 0.000 2.638 156 T HA 0.446 4.796 4.350 -0.000 0.000 0.169 156 T C -0.499 174.180 174.700 -0.034 0.000 0.790 156 T CA 0.292 62.382 62.100 -0.017 0.000 1.151 156 T CB 0.377 69.236 68.868 -0.015 0.000 2.581 156 T HN 0.057 nan 8.240 nan 0.000 0.391 157 D N 1.582 121.946 120.400 -0.060 0.000 2.326 157 D HA 0.495 5.134 4.640 -0.000 0.000 0.251 157 D C -0.967 175.246 176.300 -0.145 0.000 1.023 157 D CA -0.463 53.491 54.000 -0.077 0.000 0.966 157 D CB 0.684 41.441 40.800 -0.071 0.000 1.156 157 D HN 0.155 nan 8.370 nan 0.000 0.494 158 D N 0.154 120.475 120.400 -0.130 0.000 2.389 158 D HA 0.286 4.926 4.640 -0.000 0.000 0.247 158 D C -0.147 175.977 176.300 -0.294 0.000 1.128 158 D CA 0.172 54.051 54.000 -0.202 0.000 0.884 158 D CB 0.635 41.396 40.800 -0.065 0.000 1.194 158 D HN 0.170 nan 8.370 nan 0.000 0.441 159 I N 1.502 121.744 120.570 -0.547 0.000 2.433 159 I HA 0.550 4.719 4.170 -0.000 0.000 0.292 159 I C -0.218 175.645 176.117 -0.424 0.000 1.001 159 I CA -0.788 60.170 61.300 -0.569 0.000 1.119 159 I CB 1.827 39.250 38.000 -0.962 0.000 1.289 159 I HN 0.291 nan 8.210 nan 0.000 0.438 160 A N 7.669 130.386 122.820 -0.171 0.000 2.365 160 A HA 0.937 5.257 4.320 -0.000 0.000 0.318 160 A C -0.860 176.743 177.584 0.031 0.000 1.091 160 A CA -0.473 51.541 52.037 -0.038 0.000 0.763 160 A CB 1.114 20.110 19.000 -0.007 0.000 1.248 160 A HN 0.656 nan 8.150 nan 0.000 0.442 161 I N 1.004 121.628 120.570 0.089 0.000 2.569 161 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 161 I C -0.491 175.687 176.117 0.103 0.000 1.088 161 I CA -0.250 61.117 61.300 0.112 0.000 1.047 161 I CB 2.315 40.428 38.000 0.189 0.000 1.237 161 I HN 0.821 nan 8.210 nan 0.000 0.421 162 E N 4.019 124.269 120.200 0.084 0.000 2.293 162 E HA 0.310 4.660 4.350 -0.000 0.000 0.270 162 E C -1.249 175.386 176.600 0.058 0.000 0.879 162 E CA -0.737 55.712 56.400 0.081 0.000 0.756 162 E CB 2.196 31.941 29.700 0.074 0.000 1.208 162 E HN 0.526 nan 8.360 nan 0.000 0.428 163 E N 2.224 122.456 120.200 0.054 0.000 1.893 163 E HA 0.073 4.423 4.350 -0.000 0.000 0.269 163 E C 0.042 176.634 176.600 -0.013 0.000 1.129 163 E CA 0.009 56.422 56.400 0.021 0.000 0.904 163 E CB 0.352 30.073 29.700 0.035 0.000 1.077 163 E HN 0.443 nan 8.360 nan 0.000 0.407 164 S N 3.352 119.037 115.700 -0.024 0.000 2.603 164 S HA 0.059 4.528 4.470 -0.000 0.000 0.220 164 S C 0.706 175.259 174.600 -0.079 0.000 0.967 164 S CA -0.051 58.128 58.200 -0.036 0.000 0.920 164 S CB -0.025 63.160 63.200 -0.024 0.000 0.773 164 S HN 0.421 nan 8.310 nan 0.000 0.529 165 N N 1.513 120.132 118.700 -0.135 0.000 2.205 165 N HA 0.383 5.122 4.740 -0.000 0.000 0.201 165 N C -0.311 175.003 175.510 -0.326 0.000 1.128 165 N CA 0.378 53.298 53.050 -0.216 0.000 0.867 165 N CB 1.219 39.554 38.487 -0.253 0.000 0.996 165 N HN 0.529 nan 8.380 nan 0.000 0.503 166 A N 0.790 123.449 122.820 -0.268 0.000 2.357 166 A HA 0.564 4.884 4.320 -0.000 0.000 0.295 166 A C -0.323 177.193 177.584 -0.112 0.000 1.121 166 A CA -0.553 51.331 52.037 -0.255 0.000 0.742 166 A CB 0.795 19.610 19.000 -0.308 0.000 1.181 166 A HN 0.079 nan 8.150 nan 0.000 0.454 167 I N 3.249 123.777 120.570 -0.070 0.000 2.471 167 I HA 0.128 4.298 4.170 -0.000 0.000 0.286 167 I C 0.663 176.759 176.117 -0.035 0.000 1.079 167 I CA -0.042 61.242 61.300 -0.026 0.000 1.398 167 I CB 1.050 39.050 38.000 0.001 0.000 1.403 167 I HN 0.707 nan 8.210 nan 0.000 0.530 168 I N 2.271 122.821 120.570 -0.033 0.000 4.147 168 I HA 0.155 4.325 4.170 -0.000 0.000 0.329 168 I C 0.651 176.855 176.117 0.145 0.000 1.424 168 I CA -0.010 61.217 61.300 -0.122 0.000 1.127 168 I CB -0.513 37.386 38.000 -0.170 0.000 1.128 168 I HN 0.527 nan 8.210 nan 0.000 0.417 169 N N 1.327 120.112 118.700 0.142 0.000 2.758 169 N HA 0.008 4.748 4.740 -0.000 0.000 0.293 169 N C 0.047 175.649 175.510 0.154 0.000 1.273 169 N CA 0.089 53.243 53.050 0.172 0.000 1.022 169 N CB -0.333 38.219 38.487 0.108 0.000 1.334 169 N HN 0.502 nan 8.380 nan 0.000 0.519 170 D N -1.618 118.901 120.400 0.199 0.000 2.349 170 D HA 0.144 4.783 4.640 -0.000 0.000 0.214 170 D C 1.163 177.555 176.300 0.154 0.000 1.063 170 D CA 0.150 54.250 54.000 0.166 0.000 0.847 170 D CB -0.316 40.592 40.800 0.181 0.000 0.933 170 D HN 0.331 nan 8.370 nan 0.000 0.513 171 G N 0.268 109.175 108.800 0.178 0.000 2.143 171 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.249 171 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.249 171 G C 0.082 175.059 174.900 0.128 0.000 0.981 171 G CA 0.295 45.483 45.100 0.146 0.000 0.665 171 G HN 0.477 nan 8.290 nan 0.000 0.528 172 K N -1.034 119.432 120.400 0.110 0.000 2.238 172 K HA 0.563 4.882 4.320 -0.000 0.000 0.239 172 K C -0.362 176.112 176.600 -0.210 0.000 0.987 172 K CA -1.185 55.087 56.287 -0.025 0.000 0.857 172 K CB 1.514 33.970 32.500 -0.074 0.000 1.154 172 K HN 0.105 nan 8.250 nan 0.000 0.439 173 Y N 2.581 122.641 120.300 -0.401 0.000 2.442 173 Y HA 0.031 4.581 4.550 -0.000 0.000 0.330 173 Y C -0.385 174.999 175.900 -0.859 0.000 1.129 173 Y CA 0.598 58.366 58.100 -0.553 0.000 1.365 173 Y CB 0.355 38.528 38.460 -0.479 0.000 1.233 173 Y HN 0.445 nan 8.280 nan 0.000 0.529 174 H N 3.912 122.303 119.070 -1.132 0.000 2.865 174 H HA 0.593 5.149 4.556 -0.000 0.000 0.372 174 H C -1.159 173.459 175.328 -1.184 0.000 1.173 174 H CA -0.835 54.581 56.048 -1.053 0.000 1.147 174 H CB 1.834 31.015 29.762 -0.969 0.000 1.805 174 H HN 0.451 nan 8.280 nan 0.000 0.553 175 V N 1.688 121.319 119.914 -0.472 0.000 2.715 175 V HA 0.350 4.470 4.120 -0.000 0.000 0.310 175 V C -0.331 175.802 176.094 0.065 0.000 1.054 175 V CA -0.777 61.395 62.300 -0.214 0.000 0.928 175 V CB 2.519 34.254 31.823 -0.147 0.000 1.007 175 V HN 0.455 nan 8.190 nan 0.000 0.437 176 V N 5.602 125.617 119.914 0.169 0.000 2.656 176 V HA 0.689 4.808 4.120 -0.000 0.000 0.307 176 V C -0.755 175.436 176.094 0.161 0.000 1.051 176 V CA -0.582 61.836 62.300 0.196 0.000 0.893 176 V CB 2.114 34.081 31.823 0.239 0.000 0.999 176 V HN 0.941 nan 8.190 nan 0.000 0.426 177 R N 5.395 125.988 120.500 0.155 0.000 2.480 177 R HA 0.565 4.904 4.340 -0.000 0.000 0.306 177 R C -1.692 174.730 176.300 0.203 0.000 0.958 177 R CA -0.404 55.787 56.100 0.151 0.000 0.861 177 R CB 2.393 32.746 30.300 0.088 0.000 1.171 177 R HN 0.670 nan 8.270 nan 0.000 0.445 178 F N 1.970 121.954 119.950 0.057 0.000 2.540 178 F HA 0.548 5.075 4.527 -0.000 0.000 0.317 178 F C -0.674 175.139 175.800 0.022 0.000 1.104 178 F CA -0.322 57.696 58.000 0.030 0.000 0.913 178 F CB 2.082 41.093 39.000 0.017 0.000 1.170 178 F HN 0.546 nan 8.300 nan 0.000 0.450 179 T N 3.878 117.845 114.554 -0.978 0.000 2.906 179 T HA 0.616 4.966 4.350 -0.000 0.000 0.295 179 T C -1.286 172.720 174.700 -1.157 0.000 1.061 179 T CA -0.959 60.651 62.100 -0.818 0.000 1.000 179 T CB 2.070 70.727 68.868 -0.352 0.000 1.103 179 T HN 0.960 nan 8.240 nan 0.000 0.486 180 R N 0.936 121.001 120.500 -0.725 0.000 2.686 180 R HA 0.662 5.002 4.340 -0.000 0.000 0.283 180 R C -1.588 174.577 176.300 -0.226 0.000 0.978 180 R CA -0.672 55.139 56.100 -0.481 0.000 0.897 180 R CB 2.078 32.101 30.300 -0.461 0.000 1.192 180 R HN 0.782 nan 8.270 nan 0.000 0.457 181 S N 1.939 117.553 115.700 -0.142 0.000 2.721 181 S HA 0.430 4.899 4.470 -0.000 0.000 0.264 181 S C 0.200 174.781 174.600 -0.032 0.000 1.161 181 S CA -0.150 58.006 58.200 -0.073 0.000 1.113 181 S CB 1.480 64.639 63.200 -0.068 0.000 1.079 181 S HN 1.102 nan 8.310 nan 0.000 0.479 182 G N 3.461 112.255 108.800 -0.009 0.000 2.634 182 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.318 182 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.318 182 G C 1.014 175.943 174.900 0.048 0.000 1.207 182 G CA 0.435 45.548 45.100 0.022 0.000 0.987 182 G HN 1.240 nan 8.290 nan 0.000 0.547 183 G N 0.502 109.334 108.800 0.053 0.000 2.880 183 G HA2 0.309 4.268 3.960 -0.000 0.000 0.209 183 G HA3 0.309 4.268 3.960 -0.000 0.000 0.209 183 G C 0.629 175.590 174.900 0.101 0.000 1.157 183 G CA 0.812 45.965 45.100 0.088 0.000 0.779 183 G HN 0.740 nan 8.290 nan 0.000 0.539 184 N N -0.005 118.727 118.700 0.052 0.000 2.495 184 N HA 0.610 5.350 4.740 -0.000 0.000 0.280 184 N C -0.415 175.097 175.510 0.003 0.000 1.168 184 N CA -0.136 52.935 53.050 0.036 0.000 0.978 184 N CB 1.452 39.938 38.487 -0.002 0.000 1.191 184 N HN 0.204 nan 8.380 nan 0.000 0.497 185 A N 0.181 123.006 122.820 0.008 0.000 2.612 185 A HA 0.699 5.019 4.320 -0.000 0.000 0.293 185 A C -0.865 176.678 177.584 -0.069 0.000 1.075 185 A CA -0.697 51.282 52.037 -0.096 0.000 0.680 185 A CB 1.441 20.484 19.000 0.072 0.000 1.279 185 A HN 0.580 nan 8.150 nan 0.000 0.411 186 T N -1.207 113.234 114.554 -0.188 0.000 2.903 186 T HA 0.736 5.086 4.350 -0.000 0.000 0.299 186 T C -1.283 173.423 174.700 0.009 0.000 1.093 186 T CA -0.602 61.462 62.100 -0.061 0.000 1.002 186 T CB 1.409 70.236 68.868 -0.068 0.000 1.127 186 T HN 1.662 nan 8.240 nan 0.000 0.488 187 L N 0.924 122.210 121.223 0.105 0.000 2.422 187 L HA 0.751 5.091 4.340 -0.000 0.000 0.264 187 L C -1.149 175.799 176.870 0.130 0.000 0.984 187 L CA -0.324 54.620 54.840 0.174 0.000 0.819 187 L CB 2.223 44.411 42.059 0.215 0.000 1.330 187 L HN 1.018 nan 8.230 nan 0.000 0.410 188 Q N 3.103 122.986 119.800 0.139 0.000 2.268 188 Q HA 0.624 4.963 4.340 -0.000 0.000 0.266 188 Q C -2.118 173.978 176.000 0.159 0.000 1.006 188 Q CA -0.645 55.240 55.803 0.137 0.000 0.824 188 Q CB 2.407 31.206 28.738 0.101 0.000 1.306 188 Q HN 0.551 nan 8.270 nan 0.000 0.424 189 V N 4.644 124.681 119.914 0.204 0.000 2.435 189 V HA 0.310 4.430 4.120 -0.000 0.000 0.290 189 V C 0.149 176.384 176.094 0.234 0.000 1.030 189 V CA -0.124 62.315 62.300 0.231 0.000 0.881 189 V CB 1.415 33.389 31.823 0.253 0.000 0.983 189 V HN 1.037 nan 8.190 nan 0.000 0.445 190 D N 3.461 123.937 120.400 0.127 0.000 3.608 190 D HA -0.237 4.403 4.640 -0.000 0.000 0.152 190 D C 1.050 177.327 176.300 -0.040 0.000 0.971 190 D CA 1.758 55.772 54.000 0.023 0.000 1.072 190 D CB -0.793 40.022 40.800 0.024 0.000 0.507 190 D HN 0.648 nan 8.370 nan 0.000 0.520 191 S N -0.515 115.066 115.700 -0.199 0.000 2.601 191 S HA 0.196 4.666 4.470 -0.000 0.000 0.244 191 S C 0.014 174.505 174.600 -0.181 0.000 1.001 191 S CA -0.531 57.559 58.200 -0.185 0.000 0.984 191 S CB 0.007 63.073 63.200 -0.223 0.000 0.842 191 S HN 0.238 nan 8.310 nan 0.000 0.474 192 W N 2.770 124.086 121.300 0.028 0.000 2.049 192 W HA 0.272 4.931 4.660 -0.001 0.000 0.356 192 W C -2.328 174.206 176.519 0.024 0.000 1.323 192 W CA -1.944 55.417 57.345 0.026 0.000 1.336 192 W CB -0.519 28.958 29.460 0.029 0.000 1.176 192 W HN 0.004 nan 8.180 nan 0.000 0.623 193 P HA -0.045 nan 4.420 nan 0.000 0.265 193 P C -0.530 176.856 177.300 0.143 0.000 1.187 193 P CA -0.003 63.203 63.100 0.176 0.000 0.766 193 P CB 0.154 31.944 31.700 0.150 0.000 0.820 194 V N 5.018 124.990 119.914 0.096 0.000 2.585 194 V HA 0.012 4.132 4.120 -0.000 0.000 0.296 194 V C 0.822 176.958 176.094 0.070 0.000 1.035 194 V CA 0.310 62.656 62.300 0.077 0.000 1.084 194 V CB -0.138 31.713 31.823 0.047 0.000 0.953 194 V HN 0.348 nan 8.190 nan 0.000 0.483 195 I N 5.139 125.754 120.570 0.074 0.000 2.304 195 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 195 I C 0.295 176.447 176.117 0.058 0.000 1.018 195 I CA -0.083 61.257 61.300 0.066 0.000 1.260 195 I CB 0.705 38.751 38.000 0.076 0.000 1.390 195 I HN 0.666 nan 8.210 nan 0.000 0.475 196 E N 6.566 126.793 120.200 0.045 0.000 2.179 196 E HA 0.506 4.856 4.350 -0.000 0.000 0.275 196 E C -0.556 176.071 176.600 0.045 0.000 0.945 196 E CA -0.955 55.466 56.400 0.036 0.000 0.792 196 E CB 2.356 32.069 29.700 0.021 0.000 1.125 196 E HN 0.384 nan 8.360 nan 0.000 0.397 197 R N 2.406 122.939 120.500 0.056 0.000 2.409 197 R HA 0.322 4.661 4.340 -0.000 0.000 0.313 197 R C -0.621 175.713 176.300 0.058 0.000 0.953 197 R CA -0.091 56.048 56.100 0.066 0.000 0.849 197 R CB 0.402 30.766 30.300 0.106 0.000 1.171 197 R HN 0.690 nan 8.270 nan 0.000 0.458 217 Y N 0.600 120.881 120.300 -0.032 0.000 1.327 217 Y HA -0.375 4.175 4.550 -0.000 0.000 0.083 217 Y C 2.170 178.039 175.900 -0.052 0.000 0.592 217 Y CA 4.006 62.084 58.100 -0.037 0.000 0.239 217 Y CB -1.670 nan 38.460 nan 0.000 0.528 217 Y HN 1.088 nan 8.280 nan 0.000 0.821 218 R N 0.107 120.574 120.500 -0.054 0.000 2.113 218 R HA -0.150 4.190 4.340 -0.000 0.000 0.231 218 R C 2.398 178.637 176.300 -0.102 0.000 1.129 218 R CA 2.298 58.354 56.100 -0.073 0.000 0.915 218 R CB -0.764 29.497 30.300 -0.064 0.000 0.837 218 R HN 0.881 nan 8.270 nan 0.000 0.430 219 L N 0.648 121.815 121.223 -0.092 0.000 2.046 219 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 219 L C 2.226 179.021 176.870 -0.124 0.000 1.077 219 L CA 2.405 57.176 54.840 -0.115 0.000 0.747 219 L CB -1.157 40.858 42.059 -0.074 0.000 0.896 219 L HN 0.378 nan 8.230 nan 0.000 0.432 220 G N -1.289 107.460 108.800 -0.084 0.000 2.440 220 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.218 220 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.218 220 G C 1.783 176.629 174.900 -0.090 0.000 1.154 220 G CA 1.489 46.547 45.100 -0.069 0.000 0.767 220 G HN 0.559 nan 8.290 nan 0.000 0.552 221 R N 0.224 120.662 120.500 -0.102 0.000 2.073 221 R HA 0.120 4.460 4.340 -0.000 0.000 0.234 221 R C 2.719 178.908 176.300 -0.184 0.000 1.134 221 R CA 1.659 57.691 56.100 -0.113 0.000 0.952 221 R CB -1.337 28.905 30.300 -0.096 0.000 0.850 221 R HN 0.311 nan 8.270 nan 0.000 0.433 222 V N 0.656 120.403 119.914 -0.278 0.000 2.282 222 V HA -0.261 3.858 4.120 -0.000 0.000 0.249 222 V C 2.563 178.285 176.094 -0.619 0.000 1.057 222 V CA 2.125 64.105 62.300 -0.533 0.000 1.032 222 V CB -0.535 30.912 31.823 -0.626 0.000 0.645 222 V HN 0.421 nan 8.190 nan 0.000 0.447 223 V N 0.016 119.717 119.914 -0.355 0.000 2.358 223 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 223 V C 2.279 178.371 176.094 -0.002 0.000 1.047 223 V CA 2.092 64.322 62.300 -0.117 0.000 1.035 223 V CB -0.673 31.130 31.823 -0.033 0.000 0.658 223 V HN 0.543 nan 8.190 nan 0.000 0.452 224 D N -0.270 120.105 120.400 -0.041 0.000 2.117 224 D HA -0.141 4.498 4.640 -0.000 0.000 0.197 224 D C 2.281 178.593 176.300 0.020 0.000 0.987 224 D CA 1.008 55.007 54.000 -0.001 0.000 0.829 224 D CB -0.154 40.635 40.800 -0.019 0.000 0.961 224 D HN 0.405 nan 8.370 nan 0.000 0.460 225 E N -0.269 119.915 120.200 -0.026 0.000 2.106 225 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 225 E C 2.190 178.882 176.600 0.154 0.000 0.984 225 E CA 0.454 56.863 56.400 0.015 0.000 0.806 225 E CB -0.213 29.456 29.700 -0.051 0.000 0.750 225 E HN 0.442 nan 8.360 nan 0.000 0.458 226 W N 1.161 122.462 121.300 0.002 0.000 2.358 226 W HA -0.048 4.612 4.660 0.000 0.000 0.303 226 W C 2.278 178.800 176.519 0.004 0.000 1.208 226 W CA 0.434 57.781 57.345 0.003 0.000 1.274 226 W CB -1.087 28.375 29.460 0.003 0.000 1.138 226 W HN 0.072 nan 8.180 nan 0.000 0.515 227 L N -0.515 120.847 121.223 0.231 0.000 2.046 227 L HA -0.232 4.107 4.340 -0.000 0.000 0.208 227 L C 2.467 179.393 176.870 0.094 0.000 1.077 227 L CA 1.039 55.956 54.840 0.129 0.000 0.747 227 L CB -0.935 41.180 42.059 0.093 0.000 0.896 227 L HN -0.101 nan 8.230 nan 0.000 0.432 228 L N -0.568 120.709 121.223 0.090 0.000 2.046 228 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 228 L C 2.187 179.099 176.870 0.069 0.000 1.077 228 L CA 1.447 56.327 54.840 0.066 0.000 0.747 228 L CB -0.507 41.583 42.059 0.052 0.000 0.896 228 L HN 0.299 nan 8.230 nan 0.000 0.432 229 D N 0.161 120.620 120.400 0.097 0.000 2.117 229 D HA -0.247 4.392 4.640 -0.000 0.000 0.197 229 D C 2.227 178.561 176.300 0.058 0.000 0.987 229 D CA 1.282 55.334 54.000 0.086 0.000 0.829 229 D CB 0.111 40.986 40.800 0.126 0.000 0.961 229 D HN 0.073 nan 8.370 nan 0.000 0.460 230 K N -0.491 119.943 120.400 0.058 0.000 2.026 230 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 230 K C 2.183 178.801 176.600 0.032 0.000 1.048 230 K CA 1.503 57.809 56.287 0.032 0.000 0.929 230 K CB -0.477 32.039 32.500 0.028 0.000 0.713 230 K HN 0.226 nan 8.250 nan 0.000 0.439 231 G N 0.696 109.519 108.800 0.037 0.000 2.422 231 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 231 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 231 G C 1.572 176.491 174.900 0.033 0.000 1.140 231 G CA 0.545 45.665 45.100 0.032 0.000 0.775 231 G HN 0.301 nan 8.290 nan 0.000 0.545 232 R N -0.379 120.143 120.500 0.036 0.000 2.120 232 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 232 R C 2.596 178.919 176.300 0.038 0.000 1.123 232 R CA 1.040 57.162 56.100 0.036 0.000 0.975 232 R CB -0.038 30.284 30.300 0.038 0.000 0.866 232 R HN 0.193 nan 8.270 nan 0.000 0.446 233 Q N 0.312 120.134 119.800 0.036 0.000 2.291 233 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 233 Q C 1.872 177.900 176.000 0.047 0.000 0.976 233 Q CA 1.071 56.898 55.803 0.040 0.000 0.875 233 Q CB -0.145 28.611 28.738 0.030 0.000 0.927 233 Q HN 0.442 nan 8.270 nan 0.000 0.450 234 L N 0.357 121.604 121.223 0.040 0.000 2.465 234 L HA -0.043 4.296 4.340 -0.000 0.000 0.224 234 L C 1.268 178.168 176.870 0.050 0.000 1.145 234 L CA 1.380 56.244 54.840 0.039 0.000 0.834 234 L CB -0.473 41.604 42.059 0.029 0.000 0.944 234 L HN 0.212 nan 8.230 nan 0.000 0.451 235 T N -3.720 110.866 114.554 0.054 0.000 3.252 235 T HA 0.428 4.778 4.350 -0.000 0.000 0.286 235 T C 0.164 174.907 174.700 0.072 0.000 1.013 235 T CA -0.229 61.909 62.100 0.063 0.000 0.914 235 T CB 0.007 68.905 68.868 0.051 0.000 1.131 235 T HN -0.026 nan 8.240 nan 0.000 0.529 236 I N 1.697 122.317 120.570 0.084 0.000 2.509 236 I HA 0.464 4.633 4.170 -0.000 0.000 0.293 236 I C -0.874 175.355 176.117 0.188 0.000 1.020 236 I CA -1.412 59.952 61.300 0.108 0.000 1.088 236 I CB 2.192 40.235 38.000 0.072 0.000 1.267 236 I HN 0.101 nan 8.210 nan 0.000 0.430 237 F N 6.163 126.124 119.950 0.019 0.000 2.405 237 F HA 0.339 4.866 4.527 -0.001 0.000 0.358 237 F C -0.055 175.745 175.800 0.000 0.000 1.151 237 F CA -1.111 56.907 58.000 0.030 0.000 1.161 237 F CB -0.552 38.478 39.000 0.050 0.000 1.245 237 F HN 0.417 nan 8.300 nan 0.000 0.545 238 N N 2.789 121.682 118.700 0.322 0.000 2.514 238 N HA 0.216 4.956 4.740 -0.000 0.000 0.277 238 N C 0.069 175.585 175.510 0.010 0.000 1.126 238 N CA 0.002 53.112 53.050 0.100 0.000 0.978 238 N CB 0.761 39.300 38.487 0.088 0.000 1.106 238 N HN 0.489 nan 8.380 nan 0.000 0.461 239 S N 0.326 115.956 115.700 -0.115 0.000 3.711 239 S HA -0.205 4.264 4.470 -0.000 0.000 0.374 239 S C -0.511 173.966 174.600 -0.205 0.000 0.969 239 S CA 0.284 58.398 58.200 -0.143 0.000 1.198 239 S CB -1.480 61.690 63.200 -0.050 0.000 0.903 239 S HN 0.608 nan 8.310 nan 0.000 0.493 240 Q N 0.133 119.661 119.800 -0.453 0.000 2.289 240 Q HA 0.442 4.781 4.340 -0.000 0.000 0.273 240 Q C 1.118 176.894 176.000 -0.373 0.000 1.029 240 Q CA 0.590 56.058 55.803 -0.558 0.000 0.896 240 Q CB 0.661 28.806 28.738 -0.989 0.000 1.182 240 Q HN 0.607 nan 8.270 nan 0.000 0.385 241 A N 2.647 125.523 122.820 0.094 0.000 2.026 241 A HA 0.162 4.482 4.320 -0.000 0.000 0.198 241 A C 0.550 178.423 177.584 0.481 0.000 1.390 241 A CA 0.827 53.034 52.037 0.284 0.000 0.915 241 A CB 0.717 19.802 19.000 0.141 0.000 0.974 241 A HN 0.698 nan 8.150 nan 0.000 0.477 242 T N -2.027 112.785 114.554 0.431 0.000 2.923 242 T HA 0.700 5.049 4.350 -0.000 0.000 0.311 242 T C -1.053 173.782 174.700 0.226 0.000 1.183 242 T CA -0.436 61.813 62.100 0.248 0.000 1.020 242 T CB 1.327 70.262 68.868 0.112 0.000 1.165 242 T HN 0.158 nan 8.240 nan 0.000 0.482 243 I N 2.392 122.999 120.570 0.063 0.000 2.382 243 I HA 0.492 4.662 4.170 -0.000 0.000 0.286 243 I C -0.712 175.398 176.117 -0.011 0.000 1.002 243 I CA -0.970 60.326 61.300 -0.007 0.000 1.135 243 I CB 1.501 39.440 38.000 -0.101 0.000 1.288 243 I HN 0.556 nan 8.210 nan 0.000 0.448 244 I N 7.271 127.833 120.570 -0.013 0.000 2.406 244 I HA 0.463 4.632 4.170 -0.000 0.000 0.290 244 I C -0.596 175.499 176.117 -0.038 0.000 0.999 244 I CA -0.490 60.804 61.300 -0.010 0.000 1.124 244 I CB 1.972 39.975 38.000 0.005 0.000 1.289 244 I HN 0.394 nan 8.210 nan 0.000 0.441 245 I N 5.124 125.678 120.570 -0.027 0.000 2.406 245 I HA 0.602 4.771 4.170 -0.000 0.000 0.290 245 I C 0.770 176.852 176.117 -0.059 0.000 0.999 245 I CA -0.006 61.246 61.300 -0.079 0.000 1.124 245 I CB 1.789 39.766 38.000 -0.039 0.000 1.289 245 I HN 0.863 nan 8.210 nan 0.000 0.441 246 G N 3.295 111.968 108.800 -0.211 0.000 2.367 246 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.181 246 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.181 246 G C 0.980 175.863 174.900 -0.028 0.000 1.000 246 G CA -0.178 44.812 45.100 -0.182 0.000 0.693 246 G HN 1.350 nan 8.290 nan 0.000 0.480 247 G N 0.334 109.114 108.800 -0.034 0.000 2.196 247 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.268 247 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.268 247 G C 1.092 176.004 174.900 0.020 0.000 0.975 247 G CA 1.750 46.845 45.100 -0.009 0.000 0.648 247 G HN 0.985 nan 8.290 nan 0.000 0.538 248 K N 0.104 120.531 120.400 0.044 0.000 2.057 248 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 248 K C 2.139 178.754 176.600 0.026 0.000 1.050 248 K CA 1.418 57.733 56.287 0.046 0.000 0.935 248 K CB -0.153 32.388 32.500 0.069 0.000 0.715 248 K HN 0.503 nan 8.250 nan 0.000 0.439 249 E N 0.001 120.213 120.200 0.020 0.000 2.338 249 E HA -0.165 4.184 4.350 -0.000 0.000 0.197 249 E C 1.134 177.734 176.600 -0.001 0.000 1.007 249 E CA 0.812 57.218 56.400 0.009 0.000 0.849 249 E CB 0.300 30.005 29.700 0.008 0.000 0.774 249 E HN 0.307 nan 8.360 nan 0.000 0.506 250 Q N -1.335 118.464 119.800 -0.002 0.000 2.360 250 Q HA 0.173 4.513 4.340 -0.000 0.000 0.202 250 Q C 0.942 176.938 176.000 -0.006 0.000 0.915 250 Q CA 0.566 56.363 55.803 -0.011 0.000 0.943 250 Q CB 1.057 29.788 28.738 -0.011 0.000 1.064 250 Q HN 0.305 nan 8.270 nan 0.000 0.511 251 G N 0.667 109.468 108.800 0.000 0.000 2.148 251 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 251 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 251 G C 0.034 174.935 174.900 0.001 0.000 0.981 251 G CA 0.133 45.234 45.100 0.001 0.000 0.670 251 G HN 0.388 nan 8.290 nan 0.000 0.528 252 Q N 0.323 120.124 119.800 0.002 0.000 3.230 252 Q HA 0.226 4.566 4.340 -0.000 0.000 0.303 252 Q C -2.680 173.328 176.000 0.013 0.000 0.884 252 Q CA -1.714 54.086 55.803 -0.005 0.000 0.859 252 Q CB 2.240 30.962 28.738 -0.027 0.000 1.432 252 Q HN 0.363 nan 8.270 nan 0.000 0.403 253 P HA -0.086 nan 4.420 nan 0.000 0.264 253 P C -0.565 176.779 177.300 0.073 0.000 1.193 253 P CA 0.066 63.201 63.100 0.059 0.000 0.763 253 P CB 0.429 32.163 31.700 0.056 0.000 0.810 254 F N 3.626 123.531 119.950 -0.077 0.000 2.399 254 F HA 0.215 4.742 4.527 -0.000 0.000 0.342 254 F C 0.298 176.095 175.800 -0.006 0.000 1.106 254 F CA 0.292 58.224 58.000 -0.113 0.000 1.196 254 F CB 0.879 39.700 39.000 -0.298 0.000 1.163 254 F HN 0.276 nan 8.300 nan 0.000 0.547 255 Q N 4.488 123.777 119.800 -0.852 0.000 2.290 255 Q HA 0.625 4.965 4.340 -0.000 0.000 0.269 255 Q C -0.299 175.157 176.000 -0.906 0.000 1.016 255 Q CA -0.623 54.853 55.803 -0.545 0.000 0.754 255 Q CB 1.969 30.564 28.738 -0.239 0.000 1.247 255 Q HN 1.063 nan 8.270 nan 0.000 0.451 256 G N 1.660 110.154 108.800 -0.510 0.000 2.356 256 G HA2 0.009 3.968 3.960 -0.000 0.000 0.266 256 G HA3 0.009 3.968 3.960 -0.000 0.000 0.266 256 G C -1.951 173.138 174.900 0.316 0.000 1.312 256 G CA -0.786 44.205 45.100 -0.181 0.000 0.922 256 G HN 0.446 nan 8.290 nan 0.000 0.480 257 Q N -0.414 119.662 119.800 0.460 0.000 2.342 257 Q HA 0.782 5.122 4.340 -0.000 0.000 0.267 257 Q C -1.176 175.076 176.000 0.421 0.000 1.038 257 Q CA -0.772 55.223 55.803 0.320 0.000 0.832 257 Q CB 1.716 30.407 28.738 -0.077 0.000 1.323 257 Q HN 0.556 nan 8.270 nan 0.000 0.448 258 L N 2.254 123.684 121.223 0.345 0.000 2.381 258 L HA 0.724 5.064 4.340 -0.000 0.000 0.268 258 L C -0.784 176.276 176.870 0.317 0.000 0.997 258 L CA -0.707 54.326 54.840 0.322 0.000 0.818 258 L CB 2.258 44.416 42.059 0.165 0.000 1.310 258 L HN 0.847 nan 8.230 nan 0.000 0.416 259 S N -0.687 115.253 115.700 0.400 0.000 2.607 259 S HA 0.725 5.194 4.470 -0.000 0.000 0.273 259 S C 0.319 175.100 174.600 0.301 0.000 1.148 259 S CA -0.146 58.267 58.200 0.355 0.000 0.833 259 S CB 1.797 65.267 63.200 0.450 0.000 1.130 259 S HN 1.146 nan 8.310 nan 0.000 0.470 260 G N -0.100 108.843 108.800 0.238 0.000 2.203 260 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.263 260 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.263 260 G C -0.114 174.910 174.900 0.206 0.000 1.012 260 G CA 0.336 45.558 45.100 0.203 0.000 0.749 260 G HN 1.370 nan 8.290 nan 0.000 0.512 261 L N 0.346 121.688 121.223 0.197 0.000 2.499 261 L HA 0.627 4.966 4.340 -0.000 0.000 0.273 261 L C -0.154 176.853 176.870 0.228 0.000 1.195 261 L CA -0.791 54.160 54.840 0.185 0.000 0.882 261 L CB 0.220 42.354 42.059 0.125 0.000 1.133 261 L HN 0.309 nan 8.230 nan 0.000 0.483 262 Y N 5.626 125.992 120.300 0.111 0.000 2.421 262 Y HA 0.463 5.012 4.550 -0.001 0.000 0.339 262 Y C -1.931 174.078 175.900 0.182 0.000 0.996 262 Y CA -0.934 57.230 58.100 0.107 0.000 1.046 262 Y CB 1.278 39.785 38.460 0.078 0.000 1.226 262 Y HN 0.622 nan 8.280 nan 0.000 0.445 263 Y N 6.856 126.918 120.300 -0.397 0.000 2.317 263 Y HA 0.347 4.897 4.550 -0.001 0.000 0.325 263 Y C -0.477 175.170 175.900 -0.421 0.000 1.066 263 Y CA -1.385 56.569 58.100 -0.242 0.000 1.203 263 Y CB 0.620 39.042 38.460 -0.062 0.000 1.127 263 Y HN 0.830 nan 8.280 nan 0.000 0.451 264 N N 4.488 122.679 118.700 -0.849 0.000 2.699 264 N HA -0.202 4.537 4.740 -0.000 0.000 0.256 264 N C 1.009 176.212 175.510 -0.512 0.000 0.993 264 N CA 1.945 54.620 53.050 -0.624 0.000 0.759 264 N CB -1.060 37.012 38.487 -0.691 0.000 0.906 264 N HN 1.417 nan 8.380 nan 0.000 0.541 265 G N -2.035 106.276 108.800 -0.816 0.000 2.199 265 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 265 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 265 G C -0.035 174.636 174.900 -0.382 0.000 0.982 265 G CA 0.325 45.174 45.100 -0.418 0.000 0.632 265 G HN 0.423 nan 8.290 nan 0.000 0.529 266 L N 0.923 121.833 121.223 -0.521 0.000 2.272 266 L HA 0.430 4.769 4.340 -0.000 0.000 0.289 266 L C 0.242 176.968 176.870 -0.239 0.000 1.032 266 L CA -0.681 53.972 54.840 -0.312 0.000 0.810 266 L CB 1.474 43.335 42.059 -0.330 0.000 1.205 266 L HN 0.031 nan 8.230 nan 0.000 0.422 267 K N 3.216 123.571 120.400 -0.076 0.000 2.184 267 K HA 0.160 4.480 4.320 -0.000 0.000 0.259 267 K C 0.889 177.477 176.600 -0.020 0.000 1.119 267 K CA -0.332 55.976 56.287 0.034 0.000 0.991 267 K CB 1.224 33.788 32.500 0.108 0.000 1.522 267 K HN 0.431 nan 8.250 nan 0.000 0.405 268 V N 2.609 122.491 119.914 -0.054 0.000 2.427 268 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 268 V C 1.996 178.086 176.094 -0.008 0.000 1.051 268 V CA 1.566 63.800 62.300 -0.110 0.000 1.048 268 V CB -0.466 31.272 31.823 -0.141 0.000 0.666 268 V HN 0.695 nan 8.190 nan 0.000 0.456 269 L N 0.205 121.474 121.223 0.077 0.000 2.093 269 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 269 L C 2.503 179.504 176.870 0.218 0.000 1.085 269 L CA 1.721 56.675 54.840 0.189 0.000 0.755 269 L CB -0.795 41.433 42.059 0.281 0.000 0.904 269 L HN 0.461 nan 8.230 nan 0.000 0.435 270 N N 0.532 119.313 118.700 0.134 0.000 2.166 270 N HA -0.200 4.540 4.740 -0.000 0.000 0.186 270 N C 1.973 177.530 175.510 0.077 0.000 1.019 270 N CA 1.346 54.456 53.050 0.100 0.000 0.856 270 N CB 0.041 38.572 38.487 0.074 0.000 0.993 270 N HN 0.297 nan 8.380 nan 0.000 0.426 271 M N 0.542 120.168 119.600 0.043 0.000 2.117 271 M HA -0.092 4.388 4.480 -0.000 0.000 0.262 271 M C 2.406 178.742 176.300 0.061 0.000 1.065 271 M CA 1.434 56.749 55.300 0.025 0.000 1.114 271 M CB -0.185 32.390 32.600 -0.043 0.000 1.361 271 M HN 0.190 nan 8.290 nan 0.000 0.408 272 A N 0.500 123.367 122.820 0.079 0.000 1.883 272 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 272 A C 2.358 180.041 177.584 0.165 0.000 1.186 272 A CA 2.081 54.177 52.037 0.099 0.000 0.624 272 A CB -1.084 17.939 19.000 0.038 0.000 0.822 272 A HN 0.505 nan 8.150 nan 0.000 0.444 273 A N -0.554 122.395 122.820 0.214 0.000 2.019 273 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 273 A C 1.699 179.330 177.584 0.079 0.000 1.164 273 A CA 1.480 53.606 52.037 0.147 0.000 0.644 273 A CB -0.392 18.656 19.000 0.080 0.000 0.805 273 A HN 0.644 nan 8.150 nan 0.000 0.449 274 E N -0.492 119.750 120.200 0.069 0.000 2.437 274 E HA 0.061 4.411 4.350 -0.000 0.000 0.189 274 E C -0.647 175.979 176.600 0.043 0.000 1.054 274 E CA -0.118 56.310 56.400 0.046 0.000 0.874 274 E CB -0.264 29.459 29.700 0.039 0.000 1.011 274 E HN 0.740 nan 8.360 nan 0.000 0.474 275 N N 2.308 121.039 118.700 0.051 0.000 2.738 275 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 275 N C -0.644 174.888 175.510 0.036 0.000 1.047 275 N CA 0.408 53.483 53.050 0.041 0.000 0.707 275 N CB -0.744 37.761 38.487 0.031 0.000 0.937 275 N HN 0.289 nan 8.380 nan 0.000 0.545 276 D N 0.086 120.513 120.400 0.046 0.000 2.525 276 D HA 0.077 4.717 4.640 -0.000 0.000 0.235 276 D C 1.273 177.595 176.300 0.035 0.000 1.137 276 D CA 0.830 54.861 54.000 0.052 0.000 0.868 276 D CB 0.855 41.706 40.800 0.085 0.000 1.180 276 D HN 0.395 nan 8.370 nan 0.000 0.465 277 A N 4.482 127.317 122.820 0.024 0.000 1.978 277 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 277 A C 1.621 179.186 177.584 -0.032 0.000 1.170 277 A CA 1.498 53.535 52.037 -0.000 0.000 0.636 277 A CB -0.365 18.635 19.000 -0.000 0.000 0.810 277 A HN 0.777 nan 8.150 nan 0.000 0.448 278 N N -0.824 117.848 118.700 -0.047 0.000 2.314 278 N HA 0.251 4.991 4.740 -0.000 0.000 0.200 278 N C -0.533 174.860 175.510 -0.196 0.000 1.135 278 N CA -0.114 52.823 53.050 -0.189 0.000 0.835 278 N CB 0.547 38.803 38.487 -0.384 0.000 0.989 278 N HN 0.308 nan 8.380 nan 0.000 0.478 279 I N 1.079 121.624 120.570 -0.043 0.000 2.493 279 I HA 0.527 4.697 4.170 -0.000 0.000 0.298 279 I C -0.380 175.719 176.117 -0.030 0.000 0.998 279 I CA -0.782 60.515 61.300 -0.005 0.000 1.137 279 I CB 1.600 39.631 38.000 0.052 0.000 1.310 279 I HN -0.103 nan 8.210 nan 0.000 0.445 280 A N 7.652 130.449 122.820 -0.038 0.000 2.356 280 A HA 0.825 5.145 4.320 -0.000 0.000 0.310 280 A C -0.825 176.734 177.584 -0.041 0.000 1.075 280 A CA -0.500 51.517 52.037 -0.035 0.000 0.746 280 A CB 1.218 20.196 19.000 -0.036 0.000 1.221 280 A HN 0.601 nan 8.150 nan 0.000 0.443 281 I N 2.946 123.490 120.570 -0.043 0.000 2.406 281 I HA 0.600 4.770 4.170 -0.000 0.000 0.290 281 I C -0.367 175.724 176.117 -0.043 0.000 0.999 281 I CA -1.039 60.222 61.300 -0.065 0.000 1.124 281 I CB 1.889 39.833 38.000 -0.093 0.000 1.289 281 I HN 0.550 nan 8.210 nan 0.000 0.441 282 V N 2.493 122.384 119.914 -0.038 0.000 3.007 282 V HA 1.061 5.181 4.120 -0.000 0.000 0.311 282 V C 0.072 176.154 176.094 -0.020 0.000 1.120 282 V CA 0.140 62.427 62.300 -0.022 0.000 0.980 282 V CB 1.209 33.027 31.823 -0.008 0.000 1.033 282 V HN 1.149 nan 8.190 nan 0.000 0.429 283 G N 2.658 111.450 108.800 -0.014 0.000 2.615 283 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 283 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 283 G C -0.226 174.657 174.900 -0.028 0.000 1.339 283 G CA 0.215 45.311 45.100 -0.007 0.000 0.884 283 G HN 1.609 nan 8.290 nan 0.000 0.559 284 N N 0.355 119.044 118.700 -0.018 0.000 3.124 284 N HA 0.429 5.169 4.740 -0.000 0.000 0.284 284 N C -0.621 174.825 175.510 -0.107 0.000 1.209 284 N CA 0.574 53.604 53.050 -0.033 0.000 1.149 284 N CB 0.409 38.898 38.487 0.002 0.000 1.434 284 N HN 0.972 nan 8.380 nan 0.000 0.529 285 V N 2.855 122.664 119.914 -0.175 0.000 2.638 285 V HA 0.593 4.713 4.120 -0.000 0.000 0.306 285 V C -1.081 174.940 176.094 -0.122 0.000 1.052 285 V CA -0.757 61.330 62.300 -0.355 0.000 0.885 285 V CB 1.528 32.899 31.823 -0.753 0.000 0.999 285 V HN 0.392 nan 8.190 nan 0.000 0.424 286 R N 5.013 125.495 120.500 -0.030 0.000 2.574 286 R HA 0.543 4.882 4.340 -0.000 0.000 0.288 286 R C -1.518 174.794 176.300 0.020 0.000 1.004 286 R CA -0.868 55.251 56.100 0.031 0.000 0.895 286 R CB 2.275 32.564 30.300 -0.018 0.000 1.191 286 R HN 0.618 nan 8.270 nan 0.000 0.444 287 L N 3.349 124.510 121.223 -0.104 0.000 2.319 287 L HA 0.246 4.585 4.340 -0.000 0.000 0.280 287 L C -0.558 176.144 176.870 -0.279 0.000 1.099 287 L CA -0.143 54.403 54.840 -0.490 0.000 0.828 287 L CB 1.337 43.133 42.059 -0.438 0.000 1.150 287 L HN 0.364 nan 8.230 nan 0.000 0.442 288 V N 6.218 125.963 119.914 -0.281 0.000 2.555 288 V HA 0.384 4.504 4.120 -0.000 0.000 0.286 288 V C 1.284 177.298 176.094 -0.134 0.000 1.044 288 V CA 0.119 62.328 62.300 -0.152 0.000 1.026 288 V CB 0.372 32.126 31.823 -0.115 0.000 0.981 288 V HN 0.986 nan 8.190 nan 0.000 0.480 289 G N 3.718 112.464 108.800 -0.090 0.000 2.583 289 G HA2 0.257 4.217 3.960 -0.000 0.000 0.275 289 G HA3 0.257 4.217 3.960 -0.000 0.000 0.275 289 G C -0.122 174.745 174.900 -0.056 0.000 1.342 289 G CA -0.438 44.621 45.100 -0.069 0.000 1.030 289 G HN 0.627 nan 8.290 nan 0.000 0.520 290 E N -0.481 119.693 120.200 -0.043 0.000 2.313 290 E HA 0.269 4.618 4.350 -0.000 0.000 0.272 290 E C 0.706 177.289 176.600 -0.027 0.000 1.038 290 E CA -0.536 55.844 56.400 -0.034 0.000 0.863 290 E CB 1.639 31.323 29.700 -0.028 0.000 1.060 290 E HN 0.423 nan 8.360 nan 0.000 0.402 291 V N 1.205 121.104 119.914 -0.025 0.000 2.872 291 V HA 0.154 4.274 4.120 -0.000 0.000 0.307 291 V C -1.622 174.461 176.094 -0.018 0.000 1.072 291 V CA -1.334 60.953 62.300 -0.021 0.000 1.148 291 V CB -0.772 31.039 31.823 -0.021 0.000 0.954 291 V HN 0.535 nan 8.190 nan 0.000 0.490 292 P HA 0.000 nan 4.420 nan 0.000 0.216 292 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 292 P CB 0.000 31.692 31.700 -0.013 0.000 0.726