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 2zgk_1_A DATA FIRST_RESID 1 DATA SEQUENCE QGVNIYNISA GTSVDLAAPV TTGDIVTFFS SALNLNAGAG NPNNTTLNLF DATA SEQUENCE AENGAYLLHI AFRLQENVII FNSRQPDGPW LVEQRVSDVA NQFAGIDGKA DATA SEQUENCE MVTVFDHGDK YQVVINEKTV IQYTKQISGL TSSLSYNATE ETSIFSTVVE DATA SEQUENCE AVTYTGLA 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.025 176.000 0.041 0.000 1.003 1 Q CA 0.000 55.834 55.803 0.051 0.000 1.022 1 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 2 G N 0.643 109.467 108.800 0.039 0.000 2.473 2 G HA2 0.624 4.585 3.960 0.001 0.000 0.321 2 G HA3 0.624 4.585 3.960 0.001 0.000 0.321 2 G C -1.149 173.732 174.900 -0.031 0.000 1.200 2 G CA -0.321 44.782 45.100 0.005 0.000 0.963 2 G HN -0.068 nan 8.290 nan 0.000 0.483 3 V N 1.948 121.806 119.914 -0.093 0.000 2.569 3 V HA 0.438 4.558 4.120 0.001 0.000 0.301 3 V C -0.734 175.230 176.094 -0.217 0.000 1.044 3 V CA -1.080 61.087 62.300 -0.222 0.000 0.874 3 V CB 1.626 33.323 31.823 -0.211 0.000 1.002 3 V HN 0.726 nan 8.190 nan 0.000 0.424 4 N N 3.952 122.502 118.700 -0.250 0.000 2.272 4 N HA 0.722 5.463 4.740 0.001 0.000 0.305 4 N C -1.300 173.992 175.510 -0.365 0.000 1.103 4 N CA -0.457 52.421 53.050 -0.286 0.000 0.791 4 N CB 2.952 41.340 38.487 -0.164 0.000 1.356 4 N HN 0.505 nan 8.380 nan 0.000 0.486 5 I N 1.952 122.203 120.570 -0.533 0.000 2.569 5 I HA 0.410 4.581 4.170 0.001 0.000 0.296 5 I C -1.300 174.440 176.117 -0.627 0.000 1.028 5 I CA -0.661 60.401 61.300 -0.396 0.000 1.082 5 I CB 1.368 39.219 38.000 -0.247 0.000 1.264 5 I HN 0.382 nan 8.210 nan 0.000 0.429 6 Y N 2.983 123.244 120.300 -0.065 0.000 2.457 6 Y HA 0.367 4.917 4.550 0.001 0.000 0.343 6 Y C -0.292 175.605 175.900 -0.004 0.000 0.994 6 Y CA -0.843 57.236 58.100 -0.034 0.000 1.031 6 Y CB 1.642 40.082 38.460 -0.034 0.000 1.246 6 Y HN 0.417 nan 8.280 nan 0.000 0.449 7 N N 3.694 122.486 118.700 0.153 0.000 2.485 7 N HA 0.473 5.213 4.740 0.001 0.000 0.243 7 N C -1.304 174.299 175.510 0.156 0.000 0.987 7 N CA -0.294 52.829 53.050 0.120 0.000 0.940 7 N CB 0.866 39.393 38.487 0.067 0.000 1.122 7 N HN 0.480 nan 8.380 nan 0.000 0.509 8 I N 1.569 122.253 120.570 0.190 0.000 2.307 8 I HA 0.107 4.278 4.170 0.001 0.000 0.289 8 I C 0.548 176.841 176.117 0.294 0.000 1.021 8 I CA -0.231 61.209 61.300 0.233 0.000 1.224 8 I CB 1.309 39.485 38.000 0.293 0.000 1.376 8 I HN 0.311 nan 8.210 nan 0.000 0.470 9 S N 4.631 120.462 115.700 0.220 0.000 2.584 9 S HA 0.539 5.010 4.470 0.001 0.000 0.273 9 S C 0.448 175.138 174.600 0.150 0.000 1.311 9 S CA -0.720 57.599 58.200 0.198 0.000 1.034 9 S CB 0.926 64.187 63.200 0.101 0.000 0.939 9 S HN 0.685 nan 8.310 nan 0.000 0.513 10 A N 2.753 125.601 122.820 0.046 0.000 2.540 10 A HA 0.447 4.768 4.320 0.001 0.000 0.264 10 A C 1.465 178.885 177.584 -0.273 0.000 1.080 10 A CA 0.611 52.375 52.037 -0.455 0.000 0.776 10 A CB -1.506 17.297 19.000 -0.328 0.000 1.011 10 A HN 1.858 nan 8.150 nan 0.000 0.514 11 G N 1.896 110.521 108.800 -0.292 0.000 2.284 11 G HA2 -0.137 3.824 3.960 0.001 0.000 0.201 11 G HA3 -0.137 3.824 3.960 0.001 0.000 0.201 11 G C 0.598 175.469 174.900 -0.047 0.000 0.998 11 G CA 0.640 45.662 45.100 -0.129 0.000 0.651 11 G HN 1.815 nan 8.290 nan 0.000 0.489 12 T N -0.494 114.052 114.554 -0.014 0.000 2.814 12 T HA 0.700 5.050 4.350 0.001 0.000 0.284 12 T C 0.176 174.889 174.700 0.022 0.000 0.998 12 T CA 0.511 62.621 62.100 0.016 0.000 0.935 12 T CB 1.767 70.664 68.868 0.047 0.000 1.167 12 T HN 1.468 nan 8.240 nan 0.000 0.545 13 S N -0.186 115.504 115.700 -0.018 0.000 2.653 13 S HA 0.507 4.977 4.470 0.001 0.000 0.268 13 S C -0.529 174.023 174.600 -0.080 0.000 1.153 13 S CA -0.968 57.182 58.200 -0.083 0.000 1.036 13 S CB 0.497 63.554 63.200 -0.239 0.000 1.103 13 S HN 1.334 nan 8.310 nan 0.000 0.466 14 V N -0.680 119.198 119.914 -0.059 0.000 2.481 14 V HA 0.632 4.753 4.120 0.001 0.000 0.286 14 V C -0.500 175.521 176.094 -0.123 0.000 1.042 14 V CA -0.566 61.702 62.300 -0.054 0.000 0.928 14 V CB 1.147 32.973 31.823 0.005 0.000 0.986 14 V HN 0.807 nan 8.190 nan 0.000 0.462 15 D N 4.155 124.511 120.400 -0.073 0.000 2.302 15 D HA 0.407 5.047 4.640 0.001 0.000 0.248 15 D C -0.055 176.209 176.300 -0.059 0.000 1.094 15 D CA -0.026 53.929 54.000 -0.075 0.000 0.897 15 D CB 2.147 42.925 40.800 -0.037 0.000 1.200 15 D HN 0.543 nan 8.370 nan 0.000 0.429 16 L N 1.323 122.494 121.223 -0.088 0.000 2.371 16 L HA 0.210 4.550 4.340 0.001 0.000 0.272 16 L C 1.547 178.478 176.870 0.102 0.000 1.124 16 L CA -0.509 54.304 54.840 -0.045 0.000 0.816 16 L CB 1.049 43.049 42.059 -0.098 0.000 1.129 16 L HN 0.467 nan 8.230 nan 0.000 0.448 17 A N 2.761 125.719 122.820 0.231 0.000 2.066 17 A HA 0.368 4.688 4.320 0.001 0.000 0.218 17 A C 0.878 178.512 177.584 0.083 0.000 1.157 17 A CA 1.163 53.277 52.037 0.129 0.000 0.670 17 A CB -0.114 18.944 19.000 0.096 0.000 0.804 17 A HN 0.743 nan 8.150 nan 0.000 0.453 18 A N 0.019 122.898 122.820 0.097 0.000 2.459 18 A HA 0.640 4.960 4.320 0.001 0.000 0.296 18 A C -3.172 174.441 177.584 0.049 0.000 1.039 18 A CA -1.511 50.562 52.037 0.060 0.000 0.698 18 A CB 1.205 20.236 19.000 0.052 0.000 1.261 18 A HN 0.066 nan 8.150 nan 0.000 0.405 19 P HA 0.286 nan 4.420 nan 0.000 0.279 19 P C -0.416 176.907 177.300 0.038 0.000 1.239 19 P CA -0.070 63.049 63.100 0.032 0.000 0.789 19 P CB 1.331 33.055 31.700 0.039 0.000 0.933 20 V N 3.324 123.258 119.914 0.033 0.000 2.299 20 V HA 0.115 4.236 4.120 0.001 0.000 0.255 20 V C 1.315 177.458 176.094 0.082 0.000 1.100 20 V CA 0.391 62.716 62.300 0.042 0.000 0.938 20 V CB -0.098 31.729 31.823 0.007 0.000 1.139 20 V HN 0.693 nan 8.190 nan 0.000 0.490 21 T N 3.407 118.012 114.554 0.086 0.000 2.920 21 T HA 0.272 4.623 4.350 0.001 0.000 0.292 21 T C 0.644 175.415 174.700 0.119 0.000 1.093 21 T CA -0.231 61.931 62.100 0.103 0.000 0.944 21 T CB 1.005 69.922 68.868 0.082 0.000 1.605 21 T HN 0.596 nan 8.240 nan 0.000 0.590 22 T N 0.822 115.444 114.554 0.113 0.000 2.940 22 T HA 0.407 4.758 4.350 0.001 0.000 0.309 22 T C 1.327 176.101 174.700 0.124 0.000 1.056 22 T CA 0.791 62.965 62.100 0.123 0.000 1.137 22 T CB 0.104 69.035 68.868 0.104 0.000 0.976 22 T HN 1.080 nan 8.240 nan 0.000 0.547 23 G N 2.449 111.341 108.800 0.152 0.000 2.234 23 G HA2 -0.224 3.736 3.960 0.001 0.000 0.260 23 G HA3 -0.224 3.736 3.960 0.001 0.000 0.260 23 G C -0.055 174.931 174.900 0.145 0.000 0.987 23 G CA 0.085 45.282 45.100 0.162 0.000 0.625 23 G HN 0.693 nan 8.290 nan 0.000 0.532 24 D N 0.175 120.643 120.400 0.114 0.000 2.348 24 D HA 0.708 5.348 4.640 0.001 0.000 0.249 24 D C 0.878 177.196 176.300 0.030 0.000 1.110 24 D CA 0.005 54.056 54.000 0.085 0.000 0.967 24 D CB 1.187 42.031 40.800 0.074 0.000 1.139 24 D HN 0.359 nan 8.370 nan 0.000 0.466 25 I N -0.050 120.518 120.570 -0.003 0.000 2.785 25 I HA 0.497 4.668 4.170 0.001 0.000 0.302 25 I C -0.872 175.196 176.117 -0.082 0.000 1.069 25 I CA -1.144 60.068 61.300 -0.148 0.000 1.045 25 I CB 2.560 40.417 38.000 -0.239 0.000 1.236 25 I HN -0.038 nan 8.210 nan 0.000 0.429 26 V N 3.358 123.158 119.914 -0.191 0.000 2.697 26 V HA 0.506 4.627 4.120 0.001 0.000 0.300 26 V C -1.077 174.815 176.094 -0.337 0.000 1.115 26 V CA 0.184 62.340 62.300 -0.240 0.000 0.912 26 V CB 2.159 33.809 31.823 -0.288 0.000 1.024 26 V HN 0.833 nan 8.190 nan 0.000 0.431 27 T N 7.615 121.944 114.554 -0.375 0.000 2.829 27 T HA 0.677 5.028 4.350 0.001 0.000 0.280 27 T C -0.940 173.319 174.700 -0.735 0.000 0.999 27 T CA -0.043 61.766 62.100 -0.486 0.000 0.983 27 T CB 1.130 69.715 68.868 -0.472 0.000 0.968 27 T HN 0.442 nan 8.240 nan 0.000 0.446 28 F N 2.445 122.085 119.950 -0.517 0.000 2.415 28 F HA 0.593 5.120 4.527 0.001 0.000 0.348 28 F C -0.306 175.075 175.800 -0.698 0.000 1.119 28 F CA -1.055 56.676 58.000 -0.449 0.000 1.069 28 F CB 0.860 39.684 39.000 -0.294 0.000 1.124 28 F HN 0.456 nan 8.300 nan 0.000 0.472 29 F N 1.576 121.471 119.950 -0.092 0.000 2.444 29 F HA 0.451 4.978 4.527 0.001 0.000 0.342 29 F C 0.251 175.885 175.800 -0.276 0.000 1.121 29 F CA -0.705 57.193 58.000 -0.170 0.000 0.997 29 F CB 1.904 40.839 39.000 -0.108 0.000 1.130 29 F HN 0.304 nan 8.300 nan 0.000 0.454 30 S N 1.082 116.631 115.700 -0.252 0.000 2.478 30 S HA 0.302 4.773 4.470 0.001 0.000 0.312 30 S C 0.529 175.037 174.600 -0.154 0.000 1.094 30 S CA -0.533 57.466 58.200 -0.335 0.000 1.081 30 S CB 0.981 63.720 63.200 -0.769 0.000 1.007 30 S HN 0.689 nan 8.310 nan 0.000 0.475 31 S N 3.288 118.942 115.700 -0.077 0.000 2.671 31 S HA 0.569 5.040 4.470 0.001 0.000 0.220 31 S C 0.405 174.981 174.600 -0.041 0.000 0.951 31 S CA -0.008 58.167 58.200 -0.042 0.000 0.932 31 S CB -0.242 62.944 63.200 -0.023 0.000 0.777 31 S HN 1.058 nan 8.310 nan 0.000 0.508 32 A N 0.893 123.678 122.820 -0.057 0.000 2.606 32 A HA 0.729 5.049 4.320 0.001 0.000 0.293 32 A C -1.295 176.251 177.584 -0.063 0.000 1.082 32 A CA -0.690 51.323 52.037 -0.040 0.000 0.685 32 A CB 1.421 20.418 19.000 -0.006 0.000 1.284 32 A HN 0.520 nan 8.150 nan 0.000 0.408 33 L N 2.475 123.654 121.223 -0.074 0.000 2.534 33 L HA 0.388 4.728 4.340 0.001 0.000 0.259 33 L C -1.559 175.248 176.870 -0.106 0.000 1.108 33 L CA -0.395 54.362 54.840 -0.137 0.000 0.905 33 L CB 0.559 42.487 42.059 -0.217 0.000 1.138 33 L HN 0.849 nan 8.230 nan 0.000 0.475 34 N N 5.355 124.005 118.700 -0.083 0.000 2.521 34 N HA 0.300 5.041 4.740 0.001 0.000 0.236 34 N C 0.731 176.201 175.510 -0.068 0.000 1.067 34 N CA -0.321 52.694 53.050 -0.058 0.000 0.939 34 N CB 1.181 39.646 38.487 -0.036 0.000 1.201 34 N HN 0.538 nan 8.380 nan 0.000 0.511 35 L N 0.676 121.871 121.223 -0.046 0.000 2.628 35 L HA 0.196 4.537 4.340 0.001 0.000 0.229 35 L C 0.902 177.776 176.870 0.006 0.000 1.137 35 L CA 0.108 54.941 54.840 -0.012 0.000 0.909 35 L CB -0.002 42.073 42.059 0.026 0.000 1.137 35 L HN 0.508 nan 8.230 nan 0.000 0.470 36 N N 0.725 119.422 118.700 -0.004 0.000 2.356 36 N HA 0.102 4.843 4.740 0.001 0.000 0.178 36 N C 0.966 176.475 175.510 -0.002 0.000 1.075 36 N CA 0.176 53.227 53.050 0.002 0.000 0.889 36 N CB 0.400 38.888 38.487 0.001 0.000 0.999 36 N HN 0.155 nan 8.380 nan 0.000 0.464 37 A N 1.253 124.067 122.820 -0.011 0.000 2.632 37 A HA 0.239 4.559 4.320 0.001 0.000 0.231 37 A C 1.300 178.879 177.584 -0.008 0.000 1.027 37 A CA 0.764 52.792 52.037 -0.014 0.000 0.759 37 A CB -0.312 18.671 19.000 -0.028 0.000 0.939 37 A HN 0.266 nan 8.150 nan 0.000 0.505 38 G N 0.330 109.125 108.800 -0.007 0.000 2.443 38 G HA2 0.501 4.462 3.960 0.001 0.000 0.286 38 G HA3 0.501 4.462 3.960 0.001 0.000 0.286 38 G C 0.642 175.539 174.900 -0.005 0.000 1.393 38 G CA 0.097 45.194 45.100 -0.005 0.000 1.080 38 G HN 1.957 nan 8.290 nan 0.000 0.566 39 A N -0.624 122.194 122.820 -0.004 0.000 2.451 39 A HA 0.579 4.899 4.320 0.001 0.000 0.266 39 A C 0.765 178.345 177.584 -0.007 0.000 1.119 39 A CA 0.369 52.404 52.037 -0.004 0.000 0.786 39 A CB -0.180 18.819 19.000 -0.003 0.000 1.061 39 A HN 1.263 nan 8.150 nan 0.000 0.503 40 G N 2.138 110.933 108.800 -0.007 0.000 2.367 40 G HA2 0.500 4.461 3.960 0.001 0.000 0.314 40 G HA3 0.500 4.461 3.960 0.001 0.000 0.314 40 G C -0.442 174.453 174.900 -0.010 0.000 1.130 40 G CA -0.709 44.384 45.100 -0.010 0.000 0.864 40 G HN 0.875 nan 8.290 nan 0.000 0.486 41 N N 2.902 121.597 118.700 -0.008 0.000 2.664 41 N HA 0.260 5.000 4.740 0.001 0.000 0.257 41 N C -2.548 172.959 175.510 -0.004 0.000 1.108 41 N CA -1.461 51.585 53.050 -0.007 0.000 0.822 41 N CB 3.175 41.659 38.487 -0.005 0.000 1.199 41 N HN 0.310 nan 8.380 nan 0.000 0.529 42 P HA 0.107 nan 4.420 nan 0.000 0.225 42 P C -0.382 176.905 177.300 -0.022 0.000 1.142 42 P CA 0.353 63.441 63.100 -0.020 0.000 0.894 42 P CB 0.820 32.499 31.700 -0.034 0.000 0.895 43 N N 2.091 120.782 118.700 -0.016 0.000 2.415 43 N HA 0.105 4.845 4.740 0.001 0.000 0.250 43 N C 0.855 176.362 175.510 -0.006 0.000 1.127 43 N CA -0.368 52.674 53.050 -0.013 0.000 0.945 43 N CB 0.216 38.712 38.487 0.015 0.000 1.196 43 N HN -0.000 nan 8.380 nan 0.000 0.499 44 N N 0.984 119.679 118.700 -0.009 0.000 2.192 44 N HA -0.093 4.647 4.740 0.001 0.000 0.188 44 N C -0.182 175.299 175.510 -0.048 0.000 1.013 44 N CA 1.221 54.256 53.050 -0.026 0.000 0.863 44 N CB 0.225 38.695 38.487 -0.028 0.000 0.990 44 N HN 0.475 nan 8.380 nan 0.000 0.430 45 T N -0.619 113.919 114.554 -0.027 0.000 3.097 45 T HA 0.286 4.636 4.350 0.001 0.000 0.332 45 T C -0.570 174.160 174.700 0.051 0.000 1.269 45 T CA -0.837 61.235 62.100 -0.047 0.000 1.076 45 T CB 2.377 71.043 68.868 -0.338 0.000 1.209 45 T HN 0.127 nan 8.240 nan 0.000 0.474 46 T N 0.747 115.321 114.554 0.034 0.000 2.906 46 T HA 0.847 5.197 4.350 0.001 0.000 0.295 46 T C -1.178 173.514 174.700 -0.013 0.000 1.061 46 T CA -0.934 61.113 62.100 -0.089 0.000 1.000 46 T CB 1.229 70.025 68.868 -0.119 0.000 1.103 46 T HN 0.455 nan 8.240 nan 0.000 0.486 47 L N 2.756 123.880 121.223 -0.165 0.000 2.441 47 L HA 0.526 4.866 4.340 0.001 0.000 0.270 47 L C -0.779 175.959 176.870 -0.220 0.000 0.973 47 L CA -0.937 53.756 54.840 -0.246 0.000 0.842 47 L CB 1.752 43.474 42.059 -0.563 0.000 1.239 47 L HN 0.710 nan 8.230 nan 0.000 0.406 48 N N 4.667 123.342 118.700 -0.041 0.000 2.335 48 N HA 0.639 5.379 4.740 0.001 0.000 0.304 48 N C -1.107 174.383 175.510 -0.034 0.000 1.135 48 N CA -0.591 52.401 53.050 -0.096 0.000 0.817 48 N CB 2.965 41.299 38.487 -0.255 0.000 1.294 48 N HN 0.391 nan 8.380 nan 0.000 0.497 49 L N 2.107 123.218 121.223 -0.187 0.000 2.316 49 L HA 0.515 4.855 4.340 0.001 0.000 0.280 49 L C -0.818 175.974 176.870 -0.131 0.000 1.006 49 L CA -0.614 54.211 54.840 -0.025 0.000 0.836 49 L CB 0.347 42.352 42.059 -0.090 0.000 1.221 49 L HN 0.296 nan 8.230 nan 0.000 0.418 50 F N 1.305 121.193 119.950 -0.103 0.000 2.457 50 F HA 0.770 5.297 4.527 0.001 0.000 0.330 50 F C 0.757 176.534 175.800 -0.039 0.000 1.069 50 F CA -0.679 57.244 58.000 -0.129 0.000 1.009 50 F CB 1.157 40.029 39.000 -0.213 0.000 1.276 50 F HN 0.427 nan 8.300 nan 0.000 0.492 51 A N -0.068 122.869 122.820 0.195 0.000 2.288 51 A HA 0.374 4.695 4.320 0.001 0.000 0.328 51 A C 1.169 178.814 177.584 0.102 0.000 1.123 51 A CA -0.452 51.661 52.037 0.126 0.000 0.861 51 A CB 0.598 19.663 19.000 0.108 0.000 1.272 51 A HN 0.897 nan 8.150 nan 0.000 0.490 52 E N 0.017 120.256 120.200 0.065 0.000 2.209 52 E HA -0.240 4.110 4.350 0.001 0.000 0.196 52 E C 0.408 177.030 176.600 0.036 0.000 0.993 52 E CA 1.737 58.160 56.400 0.037 0.000 0.819 52 E CB -0.210 29.508 29.700 0.030 0.000 0.745 52 E HN 0.721 nan 8.360 nan 0.000 0.477 53 N N -0.877 117.856 118.700 0.055 0.000 2.327 53 N HA 0.149 4.889 4.740 0.001 0.000 0.231 53 N C 0.820 176.378 175.510 0.079 0.000 1.130 53 N CA 0.518 53.601 53.050 0.054 0.000 0.845 53 N CB 0.670 39.187 38.487 0.050 0.000 1.073 53 N HN 0.164 nan 8.380 nan 0.000 0.496 54 G N -1.385 107.478 108.800 0.106 0.000 2.175 54 G HA2 -0.299 3.662 3.960 0.001 0.000 0.265 54 G HA3 -0.299 3.662 3.960 0.001 0.000 0.265 54 G C 0.275 175.319 174.900 0.239 0.000 0.979 54 G CA 0.167 45.376 45.100 0.182 0.000 0.663 54 G HN 0.856 nan 8.290 nan 0.000 0.533 55 A N -0.187 122.734 122.820 0.169 0.000 2.409 55 A HA 0.600 4.921 4.320 0.001 0.000 0.267 55 A C 0.025 177.671 177.584 0.104 0.000 1.127 55 A CA -0.296 51.832 52.037 0.152 0.000 0.795 55 A CB 0.181 19.247 19.000 0.109 0.000 1.061 55 A HN 0.571 nan 8.150 nan 0.000 0.502 56 Y N 3.451 123.701 120.300 -0.083 0.000 2.616 56 Y HA 0.123 4.673 4.550 0.001 0.000 0.350 56 Y C 0.988 176.881 175.900 -0.011 0.000 1.119 56 Y CA -0.361 57.625 58.100 -0.190 0.000 1.467 56 Y CB 0.370 38.732 38.460 -0.163 0.000 1.287 56 Y HN 0.667 nan 8.280 nan 0.000 0.504 57 L N 2.931 124.213 121.223 0.098 0.000 2.201 57 L HA -0.084 4.257 4.340 0.001 0.000 0.212 57 L C -0.047 177.016 176.870 0.322 0.000 1.105 57 L CA 1.109 56.096 54.840 0.245 0.000 0.775 57 L CB -0.325 41.911 42.059 0.295 0.000 0.913 57 L HN 0.495 nan 8.230 nan 0.000 0.440 58 L N -2.158 119.159 121.223 0.156 0.000 2.549 58 L HA 0.392 4.732 4.340 0.001 0.000 0.259 58 L C -1.512 175.405 176.870 0.078 0.000 0.934 58 L CA -0.621 54.267 54.840 0.078 0.000 0.865 58 L CB 1.574 43.580 42.059 -0.088 0.000 1.352 58 L HN 0.053 nan 8.230 nan 0.000 0.410 59 H N 4.504 123.557 119.070 -0.028 0.000 2.727 59 H HA 0.704 5.261 4.556 0.001 0.000 0.330 59 H C -1.396 173.762 175.328 -0.283 0.000 0.986 59 H CA -0.409 55.605 56.048 -0.055 0.000 1.251 59 H CB 1.132 30.889 29.762 -0.008 0.000 1.493 59 H HN 0.565 nan 8.280 nan 0.000 0.515 60 I N 5.122 125.268 120.570 -0.705 0.000 2.371 60 I HA 0.486 4.657 4.170 0.001 0.000 0.282 60 I C -0.144 175.470 176.117 -0.839 0.000 1.031 60 I CA -0.610 60.197 61.300 -0.820 0.000 1.180 60 I CB 1.091 38.759 38.000 -0.553 0.000 1.336 60 I HN 0.635 nan 8.210 nan 0.000 0.467 61 A N 6.447 128.728 122.820 -0.898 0.000 2.306 61 A HA 0.862 5.182 4.320 0.001 0.000 0.330 61 A C -1.093 176.068 177.584 -0.705 0.000 1.146 61 A CA -0.284 51.405 52.037 -0.581 0.000 0.827 61 A CB 0.680 19.482 19.000 -0.330 0.000 1.178 61 A HN 0.514 nan 8.150 nan 0.000 0.490 62 F N 0.864 120.657 119.950 -0.262 0.000 2.460 62 F HA 0.512 5.040 4.527 0.001 0.000 0.341 62 F C 0.528 176.247 175.800 -0.135 0.000 1.130 62 F CA -0.221 57.666 58.000 -0.188 0.000 0.962 62 F CB 2.089 40.955 39.000 -0.222 0.000 1.171 62 F HN 0.499 nan 8.300 nan 0.000 0.436 63 R N 4.700 125.205 120.500 0.008 0.000 2.388 63 R HA 0.433 4.773 4.340 0.001 0.000 0.314 63 R C 0.357 176.673 176.300 0.027 0.000 0.959 63 R CA -0.486 55.615 56.100 0.002 0.000 0.851 63 R CB 1.602 31.880 30.300 -0.036 0.000 1.168 63 R HN 0.752 nan 8.270 nan 0.000 0.472 64 L N 2.150 123.393 121.223 0.034 0.000 2.179 64 L HA -0.156 4.184 4.340 0.001 0.000 0.208 64 L C 2.624 179.508 176.870 0.023 0.000 1.096 64 L CA 0.814 55.677 54.840 0.039 0.000 0.779 64 L CB -0.236 41.842 42.059 0.031 0.000 0.922 64 L HN 0.629 nan 8.230 nan 0.000 0.443 65 Q N 0.958 120.765 119.800 0.011 0.000 2.167 65 Q HA -0.206 4.135 4.340 0.001 0.000 0.202 65 Q C 0.984 176.986 176.000 0.004 0.000 0.970 65 Q CA 1.562 57.369 55.803 0.006 0.000 0.855 65 Q CB -0.187 28.550 28.738 -0.000 0.000 0.911 65 Q HN 0.574 nan 8.270 nan 0.000 0.438 66 E N 0.828 121.028 120.200 0.001 0.000 2.476 66 E HA 0.040 4.390 4.350 0.001 0.000 0.196 66 E C -0.385 176.218 176.600 0.005 0.000 1.029 66 E CA -0.101 56.298 56.400 -0.003 0.000 0.896 66 E CB -0.057 29.634 29.700 -0.016 0.000 1.012 66 E HN 0.419 nan 8.360 nan 0.000 0.475 67 N N 1.192 119.902 118.700 0.017 0.000 2.698 67 N HA -0.206 4.535 4.740 0.001 0.000 0.258 67 N C -1.406 174.117 175.510 0.022 0.000 0.978 67 N CA 0.581 53.650 53.050 0.031 0.000 0.777 67 N CB -0.653 37.852 38.487 0.031 0.000 0.907 67 N HN 0.112 nan 8.380 nan 0.000 0.543 68 V N 0.944 120.862 119.914 0.007 0.000 3.048 68 V HA 0.594 4.714 4.120 0.001 0.000 0.303 68 V C -0.802 175.244 176.094 -0.080 0.000 1.214 68 V CA -0.982 61.309 62.300 -0.016 0.000 0.984 68 V CB 1.768 33.583 31.823 -0.015 0.000 1.054 68 V HN 0.197 nan 8.190 nan 0.000 0.430 69 I N 6.228 126.733 120.570 -0.108 0.000 2.339 69 I HA 0.460 4.631 4.170 0.001 0.000 0.290 69 I C -0.571 175.409 176.117 -0.229 0.000 0.994 69 I CA -0.398 60.697 61.300 -0.343 0.000 1.191 69 I CB 1.523 39.298 38.000 -0.376 0.000 1.343 69 I HN 0.424 nan 8.210 nan 0.000 0.458 70 I N 6.614 126.933 120.570 -0.418 0.000 2.488 70 I HA 0.391 4.561 4.170 0.001 0.000 0.299 70 I C -0.596 175.243 176.117 -0.464 0.000 0.984 70 I CA 0.047 61.209 61.300 -0.229 0.000 1.250 70 I CB 0.783 38.656 38.000 -0.211 0.000 1.389 70 I HN 0.213 nan 8.210 nan 0.000 0.488 71 F N 4.684 124.573 119.950 -0.103 0.000 2.547 71 F HA 0.568 5.095 4.527 0.001 0.000 0.316 71 F C 0.238 176.078 175.800 0.067 0.000 1.121 71 F CA -0.638 57.316 58.000 -0.077 0.000 0.911 71 F CB 1.392 40.386 39.000 -0.011 0.000 1.179 71 F HN 0.387 nan 8.300 nan 0.000 0.443 72 N N -0.011 118.807 118.700 0.197 0.000 3.588 72 N HA 0.661 5.401 4.740 0.001 0.000 0.340 72 N C -1.661 174.104 175.510 0.424 0.000 1.609 72 N CA -0.577 52.652 53.050 0.299 0.000 0.811 72 N CB 2.194 40.693 38.487 0.020 0.000 2.184 72 N HN 0.500 nan 8.380 nan 0.000 0.577 73 S N -0.778 115.248 115.700 0.543 0.000 2.595 73 S HA 0.636 5.107 4.470 0.001 0.000 0.270 73 S C -1.681 173.115 174.600 0.326 0.000 1.145 73 S CA -0.850 57.637 58.200 0.477 0.000 0.825 73 S CB 2.510 65.941 63.200 0.385 0.000 1.107 73 S HN 0.718 nan 8.310 nan 0.000 0.461 74 R N 0.455 120.993 120.500 0.064 0.000 2.644 74 R HA 0.427 4.768 4.340 0.001 0.000 0.257 74 R C -1.737 174.501 176.300 -0.103 0.000 1.082 74 R CA -0.991 54.980 56.100 -0.215 0.000 0.927 74 R CB 0.618 30.355 30.300 -0.939 0.000 1.258 74 R HN 0.431 nan 8.270 nan 0.000 0.459 75 Q N 2.108 121.854 119.800 -0.090 0.000 2.443 75 Q HA 0.158 4.499 4.340 0.001 0.000 0.232 75 Q C -1.520 174.459 176.000 -0.035 0.000 1.026 75 Q CA -1.834 53.953 55.803 -0.026 0.000 0.924 75 Q CB 0.681 29.404 28.738 -0.025 0.000 1.256 75 Q HN 0.470 nan 8.270 nan 0.000 0.519 76 P HA -0.192 nan 4.420 nan 0.000 0.216 76 P C 0.040 177.333 177.300 -0.012 0.000 1.154 76 P CA 1.638 64.771 63.100 0.055 0.000 0.865 76 P CB 0.392 32.130 31.700 0.063 0.000 0.789 77 D N -1.262 119.116 120.400 -0.036 0.000 2.431 77 D HA 0.176 4.817 4.640 0.001 0.000 0.213 77 D C 1.245 177.490 176.300 -0.092 0.000 1.130 77 D CA 0.093 54.058 54.000 -0.058 0.000 0.834 77 D CB 0.606 41.388 40.800 -0.030 0.000 0.985 77 D HN 0.123 nan 8.370 nan 0.000 0.504 78 G N 1.782 110.512 108.800 -0.117 0.000 2.557 78 G HA2 0.455 4.416 3.960 0.001 0.000 0.292 78 G HA3 0.455 4.416 3.960 0.001 0.000 0.292 78 G C -2.448 172.320 174.900 -0.220 0.000 1.237 78 G CA -0.765 44.258 45.100 -0.128 0.000 0.978 78 G HN -0.094 nan 8.290 nan 0.000 0.498 79 P HA 0.229 nan 4.420 nan 0.000 0.287 79 P C -1.002 176.205 177.300 -0.155 0.000 1.279 79 P CA -0.945 62.044 63.100 -0.185 0.000 0.867 79 P CB 1.342 33.005 31.700 -0.063 0.000 1.127 80 W N 1.803 123.046 121.300 -0.095 0.000 2.505 80 W HA 0.010 4.670 4.660 0.001 0.000 0.332 80 W C 1.327 177.821 176.519 -0.042 0.000 1.434 80 W CA -0.453 56.833 57.345 -0.099 0.000 1.320 80 W CB -0.227 29.154 29.460 -0.132 0.000 1.363 80 W HN 0.222 nan 8.180 nan 0.000 0.565 81 L N 2.887 124.270 121.223 0.266 0.000 2.484 81 L HA 0.028 4.368 4.340 0.001 0.000 0.158 81 L C 0.598 177.559 176.870 0.151 0.000 1.161 81 L CA -0.341 54.600 54.840 0.168 0.000 2.088 81 L CB -1.021 41.130 42.059 0.153 0.000 2.337 81 L HN -0.007 nan 8.230 nan 0.000 0.594 82 V N 0.645 120.630 119.914 0.118 0.000 2.389 82 V HA 0.061 4.181 4.120 0.001 0.000 0.264 82 V C 0.511 176.672 176.094 0.112 0.000 1.049 82 V CA -0.132 62.218 62.300 0.083 0.000 0.932 82 V CB 0.596 32.441 31.823 0.037 0.000 1.011 82 V HN 0.528 nan 8.190 nan 0.000 0.475 83 E N 4.393 124.646 120.200 0.087 0.000 2.901 83 E HA 0.114 4.465 4.350 0.001 0.000 0.284 83 E C -0.310 176.365 176.600 0.124 0.000 1.473 83 E CA 0.162 56.615 56.400 0.089 0.000 1.292 83 E CB 0.437 30.147 29.700 0.017 0.000 1.013 83 E HN 0.679 nan 8.360 nan 0.000 0.654 84 Q N -0.213 119.674 119.800 0.145 0.000 2.666 84 Q HA 0.345 4.686 4.340 0.001 0.000 0.276 84 Q C -1.356 174.740 176.000 0.160 0.000 0.952 84 Q CA -0.519 55.365 55.803 0.136 0.000 0.850 84 Q CB 1.891 30.752 28.738 0.205 0.000 1.512 84 Q HN 0.505 nan 8.270 nan 0.000 0.395 85 R N 0.544 121.095 120.500 0.085 0.000 2.522 85 R HA 0.607 4.948 4.340 0.001 0.000 0.283 85 R C -1.128 175.203 176.300 0.052 0.000 1.074 85 R CA -0.576 55.582 56.100 0.097 0.000 0.925 85 R CB 2.257 32.583 30.300 0.044 0.000 1.205 85 R HN 0.283 nan 8.270 nan 0.000 0.436 86 V N 2.352 122.327 119.914 0.101 0.000 2.417 86 V HA 0.352 4.472 4.120 0.001 0.000 0.291 86 V C 0.029 176.147 176.094 0.039 0.000 1.024 86 V CA -0.520 61.807 62.300 0.046 0.000 0.861 86 V CB 1.890 33.754 31.823 0.068 0.000 0.985 86 V HN 0.756 nan 8.190 nan 0.000 0.436 87 S N 2.772 118.482 115.700 0.016 0.000 2.646 87 S HA 0.488 4.958 4.470 0.001 0.000 0.276 87 S C -0.309 174.301 174.600 0.017 0.000 1.222 87 S CA -0.337 57.872 58.200 0.015 0.000 1.014 87 S CB 0.820 64.025 63.200 0.009 0.000 0.991 87 S HN 1.017 nan 8.310 nan 0.000 0.533 88 D N 0.491 120.906 120.400 0.025 0.000 4.465 88 D HA -0.129 4.512 4.640 0.001 0.000 0.244 88 D C 0.436 176.766 176.300 0.050 0.000 1.062 88 D CA 0.259 54.282 54.000 0.037 0.000 1.227 88 D CB -0.896 39.922 40.800 0.030 0.000 0.829 88 D HN 0.154 nan 8.370 nan 0.000 0.402 89 V N 3.819 123.784 119.914 0.085 0.000 2.216 89 V HA -0.219 3.901 4.120 0.001 0.000 0.243 89 V C 2.752 178.966 176.094 0.200 0.000 1.044 89 V CA 2.565 64.955 62.300 0.149 0.000 0.995 89 V CB -1.025 30.941 31.823 0.237 0.000 0.633 89 V HN 0.789 nan 8.190 nan 0.000 0.446 90 A N -0.177 122.774 122.820 0.218 0.000 1.971 90 A HA -0.389 3.932 4.320 0.001 0.000 0.222 90 A C 2.092 179.782 177.584 0.176 0.000 1.182 90 A CA 2.670 54.845 52.037 0.230 0.000 0.649 90 A CB -1.206 17.881 19.000 0.145 0.000 0.818 90 A HN 0.716 nan 8.150 nan 0.000 0.458 91 N N -1.357 117.405 118.700 0.104 0.000 2.453 91 N HA -0.151 4.589 4.740 0.001 0.000 0.183 91 N C 1.522 177.054 175.510 0.037 0.000 1.041 91 N CA 0.745 53.834 53.050 0.067 0.000 0.900 91 N CB -0.028 38.485 38.487 0.042 0.000 0.961 91 N HN 0.502 nan 8.380 nan 0.000 0.443 92 Q N -0.389 119.402 119.800 -0.016 0.000 2.212 92 Q HA -0.023 4.317 4.340 0.001 0.000 0.199 92 Q C 1.047 176.956 176.000 -0.152 0.000 0.950 92 Q CA 0.855 56.576 55.803 -0.137 0.000 0.863 92 Q CB -0.224 28.338 28.738 -0.293 0.000 0.944 92 Q HN 0.483 nan 8.270 nan 0.000 0.465 93 F N 1.134 121.150 119.950 0.110 0.000 2.797 93 F HA 0.237 4.764 4.527 0.001 0.000 0.302 93 F C 1.198 177.040 175.800 0.069 0.000 1.130 93 F CA -0.444 57.614 58.000 0.098 0.000 1.387 93 F CB 0.141 39.205 39.000 0.107 0.000 1.107 93 F HN -0.137 nan 8.300 nan 0.000 0.577 94 A N 0.240 123.178 122.820 0.195 0.000 2.507 94 A HA 0.407 4.728 4.320 0.001 0.000 0.235 94 A C 1.464 179.117 177.584 0.115 0.000 1.070 94 A CA 0.908 53.025 52.037 0.133 0.000 0.768 94 A CB -0.479 18.574 19.000 0.089 0.000 1.011 94 A HN 0.732 nan 8.150 nan 0.000 0.502 95 G N -0.061 108.795 108.800 0.093 0.000 2.376 95 G HA2 -0.126 3.834 3.960 0.001 0.000 0.208 95 G HA3 -0.126 3.834 3.960 0.001 0.000 0.208 95 G C -0.041 174.906 174.900 0.078 0.000 1.032 95 G CA 0.176 45.323 45.100 0.078 0.000 0.641 95 G HN 1.013 nan 8.290 nan 0.000 0.503 96 I N 1.576 122.205 120.570 0.100 0.000 2.534 96 I HA 0.573 4.743 4.170 0.001 0.000 0.288 96 I C -1.279 174.882 176.117 0.072 0.000 1.077 96 I CA -0.719 60.630 61.300 0.081 0.000 1.051 96 I CB 1.642 39.694 38.000 0.088 0.000 1.234 96 I HN 0.231 nan 8.210 nan 0.000 0.425 97 D N 2.745 123.170 120.400 0.042 0.000 2.419 97 D HA 0.698 5.338 4.640 0.001 0.000 0.234 97 D C 0.908 177.209 176.300 0.002 0.000 1.014 97 D CA 0.924 54.935 54.000 0.019 0.000 0.919 97 D CB 2.280 43.093 40.800 0.022 0.000 1.366 97 D HN 0.788 nan 8.370 nan 0.000 0.490 98 G N 1.578 110.368 108.800 -0.016 0.000 2.363 98 G HA2 -0.220 3.740 3.960 0.001 0.000 0.238 98 G HA3 -0.220 3.740 3.960 0.001 0.000 0.238 98 G C 0.121 175.001 174.900 -0.033 0.000 1.062 98 G CA 1.024 46.113 45.100 -0.019 0.000 0.629 98 G HN 0.759 nan 8.290 nan 0.000 0.514 99 K N -0.741 119.637 120.400 -0.035 0.000 2.430 99 K HA 0.917 5.237 4.320 0.001 0.000 0.268 99 K C -0.580 175.976 176.600 -0.073 0.000 1.043 99 K CA -0.509 55.747 56.287 -0.052 0.000 0.899 99 K CB 1.933 34.426 32.500 -0.012 0.000 1.472 99 K HN 1.602 nan 8.250 nan 0.000 0.451 100 A N 0.641 123.396 122.820 -0.108 0.000 2.583 100 A HA 0.612 4.933 4.320 0.001 0.000 0.292 100 A C -1.709 175.783 177.584 -0.152 0.000 1.045 100 A CA -1.008 50.970 52.037 -0.097 0.000 0.672 100 A CB 1.460 20.309 19.000 -0.251 0.000 1.283 100 A HN 0.860 nan 8.150 nan 0.000 0.419 101 M N 0.082 119.642 119.600 -0.067 0.000 2.322 101 M HA 0.728 5.209 4.480 0.001 0.000 0.285 101 M C -1.863 174.384 176.300 -0.088 0.000 1.119 101 M CA -0.724 54.455 55.300 -0.202 0.000 0.953 101 M CB 1.936 34.395 32.600 -0.235 0.000 1.701 101 M HN 0.357 nan 8.290 nan 0.000 0.479 102 V N 2.302 122.153 119.914 -0.105 0.000 2.357 102 V HA 0.555 4.676 4.120 0.001 0.000 0.284 102 V C -0.249 175.879 176.094 0.057 0.000 1.018 102 V CA -0.242 62.104 62.300 0.076 0.000 0.841 102 V CB 1.505 33.443 31.823 0.192 0.000 0.991 102 V HN 0.992 nan 8.190 nan 0.000 0.437 103 T N 4.408 118.981 114.554 0.032 0.000 2.824 103 T HA 0.611 4.962 4.350 0.001 0.000 0.280 103 T C -0.316 174.397 174.700 0.022 0.000 0.995 103 T CA -0.453 61.616 62.100 -0.052 0.000 1.009 103 T CB 1.803 70.602 68.868 -0.115 0.000 0.955 103 T HN 0.328 nan 8.240 nan 0.000 0.452 104 V N 4.214 124.091 119.914 -0.062 0.000 2.349 104 V HA 0.427 4.547 4.120 0.001 0.000 0.284 104 V C -0.706 175.319 176.094 -0.115 0.000 1.014 104 V CA -0.904 61.388 62.300 -0.013 0.000 0.826 104 V CB 0.332 32.126 31.823 -0.048 0.000 1.009 104 V HN 0.768 nan 8.190 nan 0.000 0.431 105 F N 2.412 122.332 119.950 -0.050 0.000 2.382 105 F HA 0.424 4.952 4.527 0.001 0.000 0.331 105 F C 0.719 176.431 175.800 -0.148 0.000 1.121 105 F CA -0.198 57.697 58.000 -0.174 0.000 1.183 105 F CB 0.860 39.635 39.000 -0.375 0.000 1.207 105 F HN 0.393 nan 8.300 nan 0.000 0.555 106 D N 1.506 121.935 120.400 0.049 0.000 2.461 106 D HA 0.127 4.767 4.640 0.001 0.000 0.240 106 D C -0.395 175.948 176.300 0.071 0.000 1.094 106 D CA -0.306 53.829 54.000 0.224 0.000 0.868 106 D CB 0.161 41.132 40.800 0.285 0.000 1.062 106 D HN 0.464 nan 8.370 nan 0.000 0.530 107 H N 2.963 122.173 119.070 0.233 0.000 2.591 107 H HA 0.270 4.826 4.556 0.001 0.000 0.302 107 H C 1.666 177.030 175.328 0.061 0.000 1.163 107 H CA 0.351 56.475 56.048 0.128 0.000 1.049 107 H CB 0.440 30.258 29.762 0.092 0.000 1.543 107 H HN 0.744 nan 8.280 nan 0.000 0.523 108 G N 2.327 111.209 108.800 0.136 0.000 5.260 108 G HA2 -0.484 3.477 3.960 0.001 0.000 0.276 108 G HA3 -0.484 3.477 3.960 0.001 0.000 0.276 108 G C 1.357 176.251 174.900 -0.010 0.000 1.357 108 G CA 1.017 46.154 45.100 0.062 0.000 1.008 108 G HN 0.549 nan 8.290 nan 0.000 0.777 109 D N 1.345 121.749 120.400 0.007 0.000 2.305 109 D HA 0.192 4.833 4.640 0.001 0.000 0.206 109 D C 1.012 177.274 176.300 -0.063 0.000 0.974 109 D CA 1.276 55.256 54.000 -0.033 0.000 0.871 109 D CB 0.066 40.858 40.800 -0.013 0.000 0.947 109 D HN 0.638 nan 8.370 nan 0.000 0.516 110 K N -1.139 119.255 120.400 -0.010 0.000 2.477 110 K HA 0.421 4.742 4.320 0.001 0.000 0.255 110 K C -1.356 175.313 176.600 0.116 0.000 0.952 110 K CA -0.695 55.613 56.287 0.036 0.000 0.826 110 K CB 2.209 34.774 32.500 0.109 0.000 1.331 110 K HN -0.081 nan 8.250 nan 0.000 0.437 111 Y N 1.437 121.900 120.300 0.272 0.000 2.328 111 Y HA 0.173 4.724 4.550 0.001 0.000 0.337 111 Y C -0.124 175.911 175.900 0.225 0.000 0.966 111 Y CA -0.845 57.381 58.100 0.211 0.000 1.136 111 Y CB 2.073 40.641 38.460 0.179 0.000 1.170 111 Y HN 0.477 nan 8.280 nan 0.000 0.470 112 Q N 3.954 123.989 119.800 0.392 0.000 2.360 112 Q HA 0.444 4.784 4.340 0.001 0.000 0.254 112 Q C -1.720 174.473 176.000 0.320 0.000 0.975 112 Q CA -0.584 55.414 55.803 0.325 0.000 0.912 112 Q CB 1.003 29.933 28.738 0.320 0.000 1.212 112 Q HN 0.517 nan 8.270 nan 0.000 0.452 113 V N 4.642 124.707 119.914 0.251 0.000 2.481 113 V HA 0.412 4.532 4.120 0.001 0.000 0.286 113 V C -0.327 175.894 176.094 0.211 0.000 1.042 113 V CA -0.596 61.850 62.300 0.245 0.000 0.928 113 V CB 1.620 33.632 31.823 0.315 0.000 0.986 113 V HN 0.638 nan 8.190 nan 0.000 0.462 114 V N 6.281 126.319 119.914 0.208 0.000 2.525 114 V HA 0.478 4.599 4.120 0.001 0.000 0.299 114 V C -0.390 175.780 176.094 0.127 0.000 1.034 114 V CA -0.431 61.970 62.300 0.168 0.000 0.863 114 V CB 1.794 33.752 31.823 0.225 0.000 0.999 114 V HN 0.685 nan 8.190 nan 0.000 0.423 115 I N 6.136 126.758 120.570 0.086 0.000 2.304 115 I HA 0.429 4.599 4.170 0.001 0.000 0.291 115 I C 0.815 176.977 176.117 0.075 0.000 1.018 115 I CA 0.412 61.751 61.300 0.065 0.000 1.260 115 I CB 0.585 38.525 38.000 -0.101 0.000 1.390 115 I HN 0.777 nan 8.210 nan 0.000 0.475 116 N N 4.595 123.356 118.700 0.102 0.000 1.742 116 N HA -0.301 4.440 4.740 0.001 0.000 0.162 116 N C 0.810 176.371 175.510 0.085 0.000 0.678 116 N CA 1.944 55.053 53.050 0.098 0.000 1.210 116 N CB -0.440 38.119 38.487 0.120 0.000 1.358 116 N HN 0.668 nan 8.380 nan 0.000 0.440 117 E N 1.160 121.407 120.200 0.079 0.000 2.431 117 E HA 0.105 4.456 4.350 0.001 0.000 0.200 117 E C 0.366 177.006 176.600 0.067 0.000 0.995 117 E CA -0.032 56.413 56.400 0.075 0.000 0.915 117 E CB 0.590 30.328 29.700 0.063 0.000 0.930 117 E HN 0.237 nan 8.360 nan 0.000 0.496 118 K N 2.272 122.705 120.400 0.055 0.000 2.276 118 K HA 0.135 4.455 4.320 0.001 0.000 0.285 118 K C -0.704 175.924 176.600 0.046 0.000 1.062 118 K CA -0.055 56.256 56.287 0.039 0.000 0.918 118 K CB 0.929 33.442 32.500 0.020 0.000 1.055 118 K HN -0.201 nan 8.250 nan 0.000 0.477 119 T N 3.304 117.884 114.554 0.044 0.000 2.817 119 T HA 0.004 4.354 4.350 0.001 0.000 0.295 119 T C 1.094 175.810 174.700 0.027 0.000 0.958 119 T CA -0.326 61.806 62.100 0.052 0.000 1.157 119 T CB 1.206 70.092 68.868 0.030 0.000 0.898 119 T HN 0.424 nan 8.240 nan 0.000 0.536 120 V N 4.446 124.383 119.914 0.038 0.000 3.307 120 V HA 0.449 4.570 4.120 0.001 0.000 0.253 120 V C 0.491 176.537 176.094 -0.081 0.000 1.149 120 V CA 0.726 63.030 62.300 0.006 0.000 1.112 120 V CB -0.069 31.798 31.823 0.073 0.000 0.777 120 V HN 0.795 nan 8.190 nan 0.000 0.464 121 I N -1.518 118.999 120.570 -0.087 0.000 2.842 121 I HA 0.287 4.458 4.170 0.001 0.000 0.296 121 I C -0.999 175.099 176.117 -0.032 0.000 1.538 121 I CA -0.477 60.718 61.300 -0.175 0.000 0.994 121 I CB 2.021 39.692 38.000 -0.549 0.000 1.372 121 I HN -0.191 nan 8.210 nan 0.000 0.478 122 Q N 4.484 124.276 119.800 -0.013 0.000 2.186 122 Q HA 0.132 4.473 4.340 0.001 0.000 0.241 122 Q C -0.937 175.128 176.000 0.108 0.000 0.849 122 Q CA -0.491 55.352 55.803 0.065 0.000 1.053 122 Q CB 0.175 28.924 28.738 0.019 0.000 1.146 122 Q HN 0.567 nan 8.270 nan 0.000 0.475 123 Y N 1.615 121.888 120.300 -0.045 0.000 2.896 123 Y HA -0.269 4.282 4.550 0.001 0.000 0.387 123 Y C -0.102 175.812 175.900 0.022 0.000 1.183 123 Y CA 1.022 59.112 58.100 -0.016 0.000 1.595 123 Y CB 0.277 38.770 38.460 0.054 0.000 1.063 123 Y HN -0.080 nan 8.280 nan 0.000 0.544 124 T N 8.187 122.528 114.554 -0.354 0.000 2.817 124 T HA 0.217 4.568 4.350 0.001 0.000 0.293 124 T C -0.159 174.300 174.700 -0.400 0.000 0.964 124 T CA -0.836 61.107 62.100 -0.262 0.000 1.085 124 T CB 0.414 69.147 68.868 -0.224 0.000 0.921 124 T HN 0.442 nan 8.240 nan 0.000 0.502 125 K N 3.132 123.454 120.400 -0.130 0.000 2.401 125 K HA 0.089 4.410 4.320 0.001 0.000 0.278 125 K C 1.249 177.831 176.600 -0.029 0.000 1.018 125 K CA -0.118 56.163 56.287 -0.009 0.000 0.981 125 K CB 0.844 33.287 32.500 -0.095 0.000 0.933 125 K HN 0.661 nan 8.250 nan 0.000 0.477 126 Q N 1.679 121.523 119.800 0.074 0.000 2.159 126 Q HA 0.102 4.443 4.340 0.001 0.000 0.194 126 Q C 0.760 176.803 176.000 0.072 0.000 0.968 126 Q CA 0.713 56.549 55.803 0.056 0.000 0.837 126 Q CB 0.161 28.969 28.738 0.117 0.000 0.920 126 Q HN 0.539 nan 8.270 nan 0.000 0.485 127 I N 0.234 120.876 120.570 0.121 0.000 2.934 127 I HA 0.185 4.355 4.170 0.001 0.000 0.315 127 I C 0.186 176.352 176.117 0.082 0.000 0.997 127 I CA -0.384 60.975 61.300 0.099 0.000 1.184 127 I CB 1.610 39.685 38.000 0.126 0.000 1.400 127 I HN -0.010 nan 8.210 nan 0.000 0.549 128 S N -0.176 115.566 115.700 0.069 0.000 2.806 128 S HA 0.922 5.392 4.470 0.001 0.000 0.306 128 S C -0.112 174.533 174.600 0.074 0.000 1.167 128 S CA 0.076 58.310 58.200 0.056 0.000 0.847 128 S CB 1.964 65.182 63.200 0.030 0.000 1.216 128 S HN 1.164 nan 8.310 nan 0.000 0.532 129 G N 0.127 108.969 108.800 0.070 0.000 2.295 129 G HA2 0.115 4.075 3.960 0.001 0.000 0.195 129 G HA3 0.115 4.075 3.960 0.001 0.000 0.195 129 G C -1.881 173.080 174.900 0.102 0.000 1.269 129 G CA -0.334 44.813 45.100 0.079 0.000 1.170 129 G HN 1.386 nan 8.290 nan 0.000 0.511 130 L N -2.339 118.947 121.223 0.105 0.000 2.431 130 L HA 0.873 5.214 4.340 0.001 0.000 0.266 130 L C -0.232 176.706 176.870 0.112 0.000 0.978 130 L CA -0.912 53.996 54.840 0.114 0.000 0.822 130 L CB 2.044 44.154 42.059 0.085 0.000 1.310 130 L HN 0.597 nan 8.230 nan 0.000 0.409 131 T N 1.447 116.073 114.554 0.120 0.000 2.870 131 T HA 0.239 4.589 4.350 0.001 0.000 0.300 131 T C 0.844 175.579 174.700 0.058 0.000 0.989 131 T CA -0.124 62.033 62.100 0.096 0.000 1.139 131 T CB 1.235 70.147 68.868 0.073 0.000 0.920 131 T HN 0.804 nan 8.240 nan 0.000 0.537 132 S N 1.412 117.146 115.700 0.056 0.000 2.687 132 S HA 0.298 4.768 4.470 0.001 0.000 0.247 132 S C 0.544 175.134 174.600 -0.018 0.000 1.050 132 S CA -0.417 57.793 58.200 0.017 0.000 1.063 132 S CB 0.638 63.852 63.200 0.023 0.000 1.039 132 S HN 0.598 nan 8.310 nan 0.000 0.580 133 S N 0.829 116.538 115.700 0.016 0.000 2.569 133 S HA 0.803 5.273 4.470 0.001 0.000 0.280 133 S C -1.553 173.101 174.600 0.090 0.000 1.111 133 S CA -0.603 57.565 58.200 -0.054 0.000 0.887 133 S CB 0.876 63.948 63.200 -0.213 0.000 1.095 133 S HN 0.234 nan 8.310 nan 0.000 0.476 134 L N 1.993 123.221 121.223 0.008 0.000 2.309 134 L HA 0.819 5.160 4.340 0.001 0.000 0.261 134 L C -0.555 176.422 176.870 0.178 0.000 1.021 134 L CA -0.787 54.171 54.840 0.197 0.000 0.823 134 L CB 2.223 44.364 42.059 0.136 0.000 1.366 134 L HN 0.699 nan 8.230 nan 0.000 0.423 135 S N 0.547 116.459 115.700 0.354 0.000 2.537 135 S HA 0.554 5.025 4.470 0.001 0.000 0.270 135 S C -1.968 172.816 174.600 0.306 0.000 1.142 135 S CA -0.420 57.956 58.200 0.293 0.000 0.870 135 S CB 1.680 65.134 63.200 0.423 0.000 1.112 135 S HN 0.497 nan 8.310 nan 0.000 0.466 136 Y N 4.514 124.880 120.300 0.110 0.000 2.541 136 Y HA 0.541 5.092 4.550 0.001 0.000 0.350 136 Y C -1.507 174.434 175.900 0.068 0.000 1.075 136 Y CA -1.031 57.108 58.100 0.066 0.000 1.302 136 Y CB 0.134 38.645 38.460 0.084 0.000 1.094 136 Y HN 0.739 nan 8.280 nan 0.000 0.579 137 N N 2.735 121.369 118.700 -0.110 0.000 2.362 137 N HA 0.678 5.418 4.740 0.001 0.000 0.298 137 N C -0.948 174.452 175.510 -0.184 0.000 1.048 137 N CA -0.721 52.205 53.050 -0.206 0.000 0.858 137 N CB 2.035 40.513 38.487 -0.015 0.000 1.218 137 N HN 0.527 nan 8.380 nan 0.000 0.488 138 A N 0.918 123.595 122.820 -0.238 0.000 2.774 138 A HA 0.283 4.603 4.320 0.001 0.000 0.326 138 A C 0.377 177.921 177.584 -0.068 0.000 1.478 138 A CA -0.741 51.211 52.037 -0.142 0.000 1.099 138 A CB -0.872 18.034 19.000 -0.157 0.000 1.148 138 A HN 0.699 nan 8.150 nan 0.000 0.519 139 T N 1.628 116.166 114.554 -0.026 0.000 3.728 139 T HA 0.065 4.415 4.350 0.001 0.000 0.260 139 T C -0.145 174.549 174.700 -0.009 0.000 1.177 139 T CA 1.076 63.176 62.100 -0.000 0.000 0.987 139 T CB -0.604 68.281 68.868 0.028 0.000 1.012 139 T HN 0.638 nan 8.240 nan 0.000 0.581 140 E N 1.072 121.258 120.200 -0.023 0.000 2.661 140 E HA -0.013 4.337 4.350 0.001 0.000 0.251 140 E C -0.288 176.297 176.600 -0.025 0.000 1.168 140 E CA -0.347 56.041 56.400 -0.020 0.000 0.537 140 E CB -0.309 29.383 29.700 -0.013 0.000 1.052 140 E HN 0.162 nan 8.360 nan 0.000 0.441 141 E N -0.010 120.174 120.200 -0.027 0.000 1.976 141 E HA -0.234 4.117 4.350 0.001 0.000 0.201 141 E C 0.077 176.665 176.600 -0.020 0.000 1.406 141 E CA 1.735 58.121 56.400 -0.024 0.000 0.678 141 E CB -1.846 27.845 29.700 -0.016 0.000 1.064 141 E HN 0.486 nan 8.360 nan 0.000 0.319 142 T N -3.933 110.606 114.554 -0.026 0.000 4.487 142 T HA 0.147 4.497 4.350 0.001 0.000 0.232 142 T C -0.114 174.564 174.700 -0.038 0.000 0.941 142 T CA -0.078 62.008 62.100 -0.023 0.000 1.315 142 T CB 0.128 68.985 68.868 -0.020 0.000 0.851 142 T HN 0.103 nan 8.240 nan 0.000 0.559 143 S N 1.721 117.401 115.700 -0.033 0.000 2.558 143 S HA 0.122 4.592 4.470 0.001 0.000 0.293 143 S C 1.640 176.188 174.600 -0.087 0.000 1.292 143 S CA -0.369 57.802 58.200 -0.047 0.000 1.063 143 S CB -0.248 62.987 63.200 0.058 0.000 0.831 143 S HN 0.676 nan 8.310 nan 0.000 0.499 144 I N 1.993 122.412 120.570 -0.252 0.000 3.444 144 I HA 0.284 4.454 4.170 0.001 0.000 0.287 144 I C -0.443 175.611 176.117 -0.104 0.000 1.302 144 I CA 0.102 61.240 61.300 -0.270 0.000 1.368 144 I CB -0.180 37.558 38.000 -0.437 0.000 1.048 144 I HN 0.243 nan 8.210 nan 0.000 0.487 145 F N 1.494 121.341 119.950 -0.172 0.000 2.557 145 F HA 0.514 5.041 4.527 0.001 0.000 0.336 145 F C 1.034 176.807 175.800 -0.045 0.000 1.058 145 F CA -2.275 55.616 58.000 -0.183 0.000 0.988 145 F CB 1.216 40.039 39.000 -0.295 0.000 1.275 145 F HN -0.035 nan 8.300 nan 0.000 0.488 146 S N -1.119 114.664 115.700 0.138 0.000 2.576 146 S HA 0.058 4.528 4.470 0.001 0.000 0.272 146 S C 1.237 175.955 174.600 0.197 0.000 1.352 146 S CA 0.095 58.358 58.200 0.105 0.000 1.021 146 S CB 0.404 63.627 63.200 0.038 0.000 0.887 146 S HN 0.779 nan 8.310 nan 0.000 0.542 147 T N -1.452 113.193 114.554 0.151 0.000 2.918 147 T HA -0.033 4.317 4.350 0.001 0.000 0.271 147 T C 0.524 175.365 174.700 0.236 0.000 1.104 147 T CA 0.877 63.077 62.100 0.166 0.000 1.114 147 T CB -0.631 68.291 68.868 0.089 0.000 0.855 147 T HN 0.496 nan 8.240 nan 0.000 0.518 148 V N 0.393 120.429 119.914 0.203 0.000 2.841 148 V HA 0.601 4.722 4.120 0.001 0.000 0.310 148 V C -0.805 175.350 176.094 0.103 0.000 1.090 148 V CA -1.053 61.364 62.300 0.195 0.000 0.930 148 V CB 2.475 34.365 31.823 0.112 0.000 1.014 148 V HN 0.112 nan 8.190 nan 0.000 0.425 149 V N 3.288 123.243 119.914 0.069 0.000 2.443 149 V HA 0.374 4.494 4.120 0.001 0.000 0.293 149 V C 0.063 176.203 176.094 0.077 0.000 1.021 149 V CA -0.524 61.744 62.300 -0.054 0.000 0.848 149 V CB 1.656 33.259 31.823 -0.366 0.000 0.998 149 V HN 0.982 nan 8.190 nan 0.000 0.424 150 E N 3.564 123.830 120.200 0.110 0.000 2.390 150 E HA 0.614 4.964 4.350 0.001 0.000 0.261 150 E C -0.314 176.407 176.600 0.202 0.000 1.076 150 E CA -0.162 56.329 56.400 0.151 0.000 0.905 150 E CB 1.220 30.986 29.700 0.110 0.000 0.984 150 E HN 0.829 nan 8.360 nan 0.000 0.427 151 A N 3.386 126.296 122.820 0.151 0.000 2.402 151 A HA 0.469 4.790 4.320 0.001 0.000 0.291 151 A C -1.416 176.221 177.584 0.088 0.000 1.051 151 A CA -0.678 51.352 52.037 -0.012 0.000 0.716 151 A CB 1.475 20.373 19.000 -0.171 0.000 1.223 151 A HN 0.351 nan 8.150 nan 0.000 0.425 152 V N 2.377 122.313 119.914 0.037 0.000 2.459 152 V HA 0.719 4.839 4.120 0.001 0.000 0.295 152 V C 0.359 176.358 176.094 -0.158 0.000 1.029 152 V CA -0.097 62.180 62.300 -0.038 0.000 0.874 152 V CB 1.861 33.708 31.823 0.041 0.000 0.985 152 V HN 1.062 nan 8.190 nan 0.000 0.438 153 T N 1.525 115.969 114.554 -0.183 0.000 2.792 153 T HA 0.618 4.969 4.350 0.001 0.000 0.280 153 T C -1.021 173.517 174.700 -0.270 0.000 0.990 153 T CA -0.476 61.537 62.100 -0.145 0.000 0.960 153 T CB 0.767 69.631 68.868 -0.006 0.000 0.939 153 T HN 0.369 nan 8.240 nan 0.000 0.439 154 Y N 3.099 123.375 120.300 -0.039 0.000 2.804 154 Y HA 0.419 4.970 4.550 0.001 0.000 0.330 154 Y C 1.368 177.263 175.900 -0.008 0.000 1.092 154 Y CA -0.752 57.336 58.100 -0.020 0.000 1.315 154 Y CB 0.374 38.815 38.460 -0.031 0.000 1.188 154 Y HN 0.924 nan 8.280 nan 0.000 0.512 155 T N -2.340 112.262 114.554 0.080 0.000 2.948 155 T HA 0.636 4.986 4.350 0.001 0.000 0.285 155 T C 1.035 175.777 174.700 0.069 0.000 1.019 155 T CA -0.413 61.728 62.100 0.070 0.000 1.013 155 T CB 1.674 70.570 68.868 0.046 0.000 1.117 155 T HN 0.877 nan 8.240 nan 0.000 0.533 156 G N 0.005 108.843 108.800 0.063 0.000 2.147 156 G HA2 -0.212 3.748 3.960 0.001 0.000 0.244 156 G HA3 -0.212 3.748 3.960 0.001 0.000 0.244 156 G C 0.580 175.520 174.900 0.066 0.000 1.005 156 G CA 0.405 45.539 45.100 0.057 0.000 0.713 156 G HN 0.754 nan 8.290 nan 0.000 0.515 157 L N -0.184 121.087 121.223 0.080 0.000 2.095 157 L HA 0.379 4.719 4.340 0.001 0.000 0.204 157 L C 2.344 179.259 176.870 0.075 0.000 1.080 157 L CA 0.791 55.683 54.840 0.085 0.000 0.759 157 L CB -1.047 41.074 42.059 0.103 0.000 0.914 157 L HN 1.176 nan 8.230 nan 0.000 0.439 158 A N 0.000 122.865 122.820 0.075 0.000 2.254 158 A HA 0.000 4.320 4.320 0.001 0.000 0.244 158 A CA 0.000 52.078 52.037 0.068 0.000 0.836 158 A CB 0.000 19.033 19.000 0.055 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486