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 2ova_1_A DATA FIRST_RESID 10 DATA SEQUENCE ASPISTIQPK ANFDAQQFAG TWLLVAVGSA ARXXXXXXXR AEATTLHVAP DATA SEQUENCE QGTAMAVSTF RKLDGIcWQV RQLWGDTGVL GRFLLQARGA RGAVHVVVAE DATA SEQUENCE TDYQSFAVLY LERAGQLSVK LYARSLPVSD SVLSGFEQRV QEAHLTEDQI DATA SEQUENCE FYFPKYGFcE AADQFHVLDE V 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.552 177.584 -0.053 0.000 1.274 10 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 10 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 11 S N 1.478 117.134 115.700 -0.072 0.000 2.549 11 S HA 0.399 4.869 4.470 -0.001 0.000 0.283 11 S C -1.564 172.995 174.600 -0.069 0.000 1.320 11 S CA -0.042 58.110 58.200 -0.079 0.000 1.058 11 S CB 0.933 64.053 63.200 -0.133 0.000 0.882 11 S HN 0.188 nan 8.310 nan 0.000 0.498 12 P HA -0.045 nan 4.420 nan 0.000 0.218 12 P C 1.299 178.566 177.300 -0.056 0.000 1.148 12 P CA 0.689 63.772 63.100 -0.029 0.000 0.822 12 P CB 0.046 31.751 31.700 0.008 0.000 0.784 13 I N -0.557 119.973 120.570 -0.067 0.000 2.928 13 I HA -0.156 4.014 4.170 -0.001 0.000 0.266 13 I C 1.845 177.886 176.117 -0.126 0.000 1.234 13 I CA 0.895 62.140 61.300 -0.092 0.000 1.483 13 I CB -0.124 37.844 38.000 -0.054 0.000 1.097 13 I HN -0.001 nan 8.210 nan 0.000 0.455 14 S N -0.357 115.269 115.700 -0.123 0.000 2.419 14 S HA -0.184 4.285 4.470 -0.001 0.000 0.233 14 S C 1.823 176.358 174.600 -0.109 0.000 1.016 14 S CA 1.539 59.666 58.200 -0.121 0.000 0.974 14 S CB -1.054 62.080 63.200 -0.111 0.000 0.786 14 S HN 0.610 nan 8.310 nan 0.000 0.492 15 T N -0.575 113.914 114.554 -0.108 0.000 3.081 15 T HA 0.374 4.723 4.350 -0.001 0.000 0.250 15 T C 0.624 175.238 174.700 -0.144 0.000 1.100 15 T CA -0.426 61.612 62.100 -0.103 0.000 1.038 15 T CB -0.408 68.413 68.868 -0.078 0.000 0.962 15 T HN 0.248 nan 8.240 nan 0.000 0.516 16 I N 3.143 123.592 120.570 -0.202 0.000 2.452 16 I HA 0.207 4.376 4.170 -0.001 0.000 0.287 16 I C 0.326 176.315 176.117 -0.213 0.000 1.079 16 I CA -0.365 60.749 61.300 -0.310 0.000 1.387 16 I CB 0.220 37.913 38.000 -0.511 0.000 1.404 16 I HN 0.278 nan 8.210 nan 0.000 0.522 17 Q N 8.113 127.810 119.800 -0.172 0.000 2.296 17 Q HA 0.298 4.638 4.340 -0.001 0.000 0.262 17 Q C -2.034 173.918 176.000 -0.080 0.000 0.981 17 Q CA -1.448 54.294 55.803 -0.101 0.000 0.905 17 Q CB 0.857 29.557 28.738 -0.062 0.000 1.186 17 Q HN 0.405 nan 8.270 nan 0.000 0.399 18 P HA 0.112 nan 4.420 nan 0.000 0.276 18 P C -0.435 176.864 177.300 -0.001 0.000 1.252 18 P CA -0.625 62.440 63.100 -0.059 0.000 0.802 18 P CB 0.822 32.462 31.700 -0.100 0.000 1.035 19 K N 1.496 121.912 120.400 0.028 0.000 2.472 19 K HA 0.228 4.548 4.320 -0.001 0.000 0.280 19 K C -0.137 176.546 176.600 0.139 0.000 1.028 19 K CA 0.053 56.401 56.287 0.102 0.000 1.045 19 K CB -0.765 31.845 32.500 0.183 0.000 0.902 19 K HN 0.523 nan 8.250 nan 0.000 0.478 20 A N 5.350 128.236 122.820 0.111 0.000 2.520 20 A HA 0.112 4.431 4.320 -0.001 0.000 0.245 20 A C -0.084 177.586 177.584 0.144 0.000 1.072 20 A CA 0.175 52.274 52.037 0.103 0.000 0.761 20 A CB -0.305 18.742 19.000 0.078 0.000 1.004 20 A HN 0.977 nan 8.150 nan 0.000 0.499 21 N N -0.064 118.712 118.700 0.127 0.000 2.721 21 N HA -0.203 4.536 4.740 -0.001 0.000 0.249 21 N C -0.250 175.365 175.510 0.175 0.000 1.072 21 N CA 1.197 54.321 53.050 0.124 0.000 0.710 21 N CB -1.445 37.093 38.487 0.085 0.000 0.993 21 N HN 0.766 nan 8.380 nan 0.000 0.547 22 F N 1.716 121.732 119.950 0.110 0.000 2.579 22 F HA -0.072 4.453 4.527 -0.002 0.000 0.397 22 F C 0.765 176.672 175.800 0.179 0.000 1.027 22 F CA 0.322 58.431 58.000 0.182 0.000 1.217 22 F CB 0.412 39.473 39.000 0.101 0.000 0.986 22 F HN 0.014 nan 8.300 nan 0.000 0.551 23 D N 5.764 125.765 120.400 -0.665 0.000 2.460 23 D HA 0.347 4.986 4.640 -0.001 0.000 0.232 23 D C 0.648 176.497 176.300 -0.752 0.000 1.079 23 D CA 0.118 53.768 54.000 -0.583 0.000 0.864 23 D CB 1.448 41.952 40.800 -0.493 0.000 1.048 23 D HN 0.675 nan 8.370 nan 0.000 0.523 24 A N 3.643 126.191 122.820 -0.452 0.000 2.024 24 A HA -0.231 4.088 4.320 -0.001 0.000 0.220 24 A C 1.868 179.444 177.584 -0.015 0.000 1.164 24 A CA 1.499 53.493 52.037 -0.073 0.000 0.643 24 A CB -0.288 18.837 19.000 0.209 0.000 0.806 24 A HN 0.548 nan 8.150 nan 0.000 0.451 25 Q N -0.067 119.670 119.800 -0.106 0.000 2.119 25 Q HA -0.160 4.179 4.340 -0.001 0.000 0.201 25 Q C 2.037 177.960 176.000 -0.128 0.000 0.972 25 Q CA 2.144 57.891 55.803 -0.093 0.000 0.847 25 Q CB -0.350 28.322 28.738 -0.110 0.000 0.903 25 Q HN 0.766 nan 8.270 nan 0.000 0.433 26 Q N -1.514 118.126 119.800 -0.267 0.000 2.245 26 Q HA -0.028 4.311 4.340 -0.001 0.000 0.201 26 Q C 1.382 177.388 176.000 0.010 0.000 0.955 26 Q CA 0.692 56.302 55.803 -0.323 0.000 0.870 26 Q CB 0.029 28.225 28.738 -0.904 0.000 0.945 26 Q HN 0.392 nan 8.270 nan 0.000 0.461 27 F N 1.137 121.101 119.950 0.023 0.000 2.710 27 F HA 0.182 4.709 4.527 -0.000 0.000 0.298 27 F C 0.934 176.940 175.800 0.344 0.000 1.137 27 F CA -0.391 57.856 58.000 0.411 0.000 1.444 27 F CB 0.182 39.444 39.000 0.436 0.000 1.111 27 F HN -0.111 nan 8.300 nan 0.000 0.580 28 A N 0.723 123.634 122.820 0.151 0.000 2.492 28 A HA 0.463 4.783 4.320 -0.001 0.000 0.236 28 A C 0.931 178.440 177.584 -0.126 0.000 1.078 28 A CA 0.658 52.709 52.037 0.023 0.000 0.773 28 A CB -0.856 18.133 19.000 -0.018 0.000 1.023 28 A HN 0.919 nan 8.150 nan 0.000 0.504 29 G N -0.624 108.083 108.800 -0.155 0.000 2.428 29 G HA2 0.160 4.120 3.960 -0.001 0.000 0.202 29 G HA3 0.160 4.120 3.960 -0.001 0.000 0.202 29 G C -0.215 174.510 174.900 -0.292 0.000 1.247 29 G CA -0.180 44.754 45.100 -0.277 0.000 1.020 29 G HN 1.345 nan 8.290 nan 0.000 0.529 30 T N 0.684 115.000 114.554 -0.395 0.000 2.799 30 T HA 0.582 4.931 4.350 -0.001 0.000 0.286 30 T C -0.888 173.555 174.700 -0.429 0.000 0.973 30 T CA 0.413 62.365 62.100 -0.247 0.000 1.035 30 T CB 0.879 69.624 68.868 -0.204 0.000 0.932 30 T HN 0.499 nan 8.240 nan 0.000 0.469 31 W N 2.348 123.603 121.300 -0.074 0.000 2.915 31 W HA 0.619 5.278 4.660 -0.001 0.000 0.337 31 W C -1.033 175.530 176.519 0.073 0.000 1.102 31 W CA -0.950 56.358 57.345 -0.062 0.000 1.224 31 W CB 1.330 30.677 29.460 -0.188 0.000 1.416 31 W HN 0.325 nan 8.180 nan 0.000 0.503 32 L N 4.182 125.611 121.223 0.344 0.000 2.307 32 L HA 0.456 4.795 4.340 -0.001 0.000 0.284 32 L C -0.334 176.727 176.870 0.319 0.000 1.023 32 L CA -1.292 53.690 54.840 0.237 0.000 0.810 32 L CB 1.031 43.048 42.059 -0.069 0.000 1.231 32 L HN 0.208 nan 8.230 nan 0.000 0.423 33 L N 3.916 125.285 121.223 0.242 0.000 2.361 33 L HA 0.168 4.507 4.340 -0.001 0.000 0.278 33 L C 0.442 177.239 176.870 -0.122 0.000 1.113 33 L CA 0.574 55.288 54.840 -0.210 0.000 0.849 33 L CB 1.331 43.147 42.059 -0.404 0.000 1.155 33 L HN 0.457 nan 8.230 nan 0.000 0.452 34 V N 4.709 124.477 119.914 -0.243 0.000 2.581 34 V HA 0.525 4.644 4.120 -0.001 0.000 0.240 34 V C 0.783 176.799 176.094 -0.130 0.000 1.054 34 V CA 0.899 63.144 62.300 -0.091 0.000 1.076 34 V CB -0.271 31.478 31.823 -0.123 0.000 0.748 34 V HN 0.927 nan 8.190 nan 0.000 0.474 35 A N -0.921 121.662 122.820 -0.396 0.000 2.610 35 A HA 0.733 5.052 4.320 -0.001 0.000 0.291 35 A C -1.720 175.712 177.584 -0.254 0.000 1.086 35 A CA -0.350 51.499 52.037 -0.313 0.000 0.677 35 A CB 1.925 20.520 19.000 -0.674 0.000 1.278 35 A HN 0.019 nan 8.150 nan 0.000 0.414 36 V N 0.407 120.385 119.914 0.107 0.000 2.623 36 V HA 0.695 4.814 4.120 -0.001 0.000 0.304 36 V C 0.476 176.769 176.094 0.333 0.000 1.054 36 V CA -0.044 62.372 62.300 0.194 0.000 0.882 36 V CB 2.002 33.943 31.823 0.196 0.000 1.002 36 V HN 1.492 nan 8.190 nan 0.000 0.424 37 G N 1.941 110.907 108.800 0.276 0.000 2.347 37 G HA2 0.603 4.562 3.960 -0.001 0.000 0.314 37 G HA3 0.603 4.562 3.960 -0.001 0.000 0.314 37 G C -0.491 174.504 174.900 0.158 0.000 1.126 37 G CA -0.279 44.917 45.100 0.160 0.000 0.929 37 G HN 0.804 nan 8.290 nan 0.000 0.441 38 S N 0.803 116.645 115.700 0.236 0.000 2.535 38 S HA 0.551 5.020 4.470 -0.001 0.000 0.272 38 S C 0.704 175.431 174.600 0.212 0.000 1.149 38 S CA 0.270 58.578 58.200 0.180 0.000 0.888 38 S CB 1.466 64.745 63.200 0.133 0.000 1.110 38 S HN 1.258 nan 8.310 nan 0.000 0.463 39 A N 2.758 125.657 122.820 0.132 0.000 2.208 39 A HA 0.633 4.952 4.320 -0.001 0.000 0.209 39 A C 1.180 178.824 177.584 0.099 0.000 1.161 39 A CA 0.750 52.858 52.037 0.119 0.000 0.782 39 A CB -0.727 18.320 19.000 0.080 0.000 0.816 39 A HN 1.385 nan 8.150 nan 0.000 0.477 40 A N 0.046 122.908 122.820 0.070 0.000 2.462 40 A HA 0.497 4.816 4.320 -0.001 0.000 0.243 40 A C 0.864 178.439 177.584 -0.015 0.000 1.076 40 A CA 0.305 52.354 52.037 0.020 0.000 0.773 40 A CB -0.073 18.923 19.000 -0.007 0.000 1.010 40 A HN 0.854 nan 8.150 nan 0.000 0.493 50 A N 3.714 126.363 122.820 -0.285 0.000 2.548 50 A HA 0.194 4.514 4.320 -0.001 0.000 0.247 50 A C -0.344 177.129 177.584 -0.185 0.000 1.067 50 A CA 0.396 52.132 52.037 -0.502 0.000 0.757 50 A CB 0.163 18.477 19.000 -1.143 0.000 0.996 50 A HN 0.715 nan 8.150 nan 0.000 0.504 51 E N 1.398 121.621 120.200 0.038 0.000 2.212 51 E HA 0.529 4.879 4.350 -0.001 0.000 0.270 51 E C -0.002 176.690 176.600 0.155 0.000 0.956 51 E CA -0.766 55.683 56.400 0.081 0.000 0.825 51 E CB 1.631 31.384 29.700 0.088 0.000 1.167 51 E HN 0.797 nan 8.360 nan 0.000 0.400 52 A N 2.128 124.935 122.820 -0.022 0.000 2.522 52 A HA 0.186 4.505 4.320 -0.001 0.000 0.256 52 A C -0.241 177.363 177.584 0.035 0.000 1.086 52 A CA 0.252 52.135 52.037 -0.256 0.000 0.763 52 A CB -0.200 18.428 19.000 -0.619 0.000 1.024 52 A HN 0.468 nan 8.150 nan 0.000 0.502 53 T N 2.857 117.535 114.554 0.207 0.000 2.812 53 T HA 0.594 4.943 4.350 -0.001 0.000 0.282 53 T C -0.242 174.732 174.700 0.456 0.000 0.990 53 T CA -0.245 62.039 62.100 0.306 0.000 0.960 53 T CB 1.497 70.465 68.868 0.166 0.000 0.948 53 T HN 0.610 nan 8.240 nan 0.000 0.438 54 T N 3.567 118.370 114.554 0.416 0.000 2.863 54 T HA 0.660 5.009 4.350 -0.001 0.000 0.285 54 T C -0.937 173.964 174.700 0.336 0.000 1.009 54 T CA -0.639 61.679 62.100 0.362 0.000 0.989 54 T CB 1.133 70.171 68.868 0.283 0.000 1.004 54 T HN 0.176 nan 8.240 nan 0.000 0.455 55 L N 3.012 124.426 121.223 0.317 0.000 2.346 55 L HA 0.522 4.861 4.340 -0.001 0.000 0.274 55 L C -0.622 176.474 176.870 0.377 0.000 1.007 55 L CA -0.610 54.382 54.840 0.254 0.000 0.818 55 L CB 1.367 43.498 42.059 0.121 0.000 1.284 55 L HN 0.609 nan 8.230 nan 0.000 0.424 56 H N 1.926 121.084 119.070 0.147 0.000 2.638 56 H HA 0.615 5.170 4.556 -0.001 0.000 0.317 56 H C -0.945 174.373 175.328 -0.016 0.000 1.006 56 H CA -0.650 55.455 56.048 0.095 0.000 1.222 56 H CB 1.493 31.391 29.762 0.228 0.000 1.419 56 H HN 0.195 nan 8.280 nan 0.000 0.489 57 V N 2.257 122.198 119.914 0.045 0.000 2.435 57 V HA 0.791 4.910 4.120 -0.001 0.000 0.290 57 V C 0.103 176.179 176.094 -0.030 0.000 1.030 57 V CA -0.796 61.474 62.300 -0.050 0.000 0.881 57 V CB 1.531 33.342 31.823 -0.020 0.000 0.983 57 V HN 0.909 nan 8.190 nan 0.000 0.445 58 A N 6.329 129.123 122.820 -0.044 0.000 2.381 58 A HA 0.884 5.204 4.320 -0.001 0.000 0.299 58 A C -3.055 174.527 177.584 -0.004 0.000 1.049 58 A CA -1.743 50.282 52.037 -0.019 0.000 0.715 58 A CB 1.822 20.811 19.000 -0.017 0.000 1.222 58 A HN 0.625 nan 8.150 nan 0.000 0.428 59 P HA 0.257 nan 4.420 nan 0.000 0.269 59 P C -0.715 176.609 177.300 0.040 0.000 1.209 59 P CA 0.152 63.283 63.100 0.051 0.000 0.776 59 P CB 0.510 32.240 31.700 0.051 0.000 0.876 60 Q N 2.098 121.935 119.800 0.062 0.000 3.255 60 Q HA 0.429 4.769 4.340 -0.001 0.000 0.231 60 Q C 0.437 176.481 176.000 0.074 0.000 0.935 60 Q CA -0.084 55.751 55.803 0.054 0.000 0.714 60 Q CB -0.018 28.747 28.738 0.046 0.000 1.345 60 Q HN 0.730 nan 8.270 nan 0.000 0.463 61 G N 1.052 109.891 108.800 0.066 0.000 2.543 61 G HA2 -0.435 3.524 3.960 -0.001 0.000 0.286 61 G HA3 -0.435 3.524 3.960 -0.001 0.000 0.286 61 G C 0.627 175.588 174.900 0.101 0.000 1.153 61 G CA 0.639 45.780 45.100 0.070 0.000 0.968 61 G HN 0.806 nan 8.290 nan 0.000 0.544 62 T N -0.509 114.114 114.554 0.115 0.000 3.081 62 T HA 0.681 5.030 4.350 -0.001 0.000 0.250 62 T C 1.068 175.922 174.700 0.257 0.000 1.100 62 T CA 1.516 63.708 62.100 0.153 0.000 1.038 62 T CB 0.131 69.061 68.868 0.103 0.000 0.962 62 T HN 1.924 nan 8.240 nan 0.000 0.516 63 A N 1.196 124.159 122.820 0.238 0.000 2.263 63 A HA 0.877 5.196 4.320 -0.001 0.000 0.318 63 A C -0.337 177.382 177.584 0.224 0.000 1.111 63 A CA -1.070 51.151 52.037 0.308 0.000 0.901 63 A CB 0.897 20.025 19.000 0.214 0.000 1.280 63 A HN 0.444 nan 8.150 nan 0.000 0.503 64 M N 0.471 120.142 119.600 0.118 0.000 2.263 64 M HA 0.479 4.958 4.480 -0.001 0.000 0.295 64 M C -0.404 175.806 176.300 -0.151 0.000 1.028 64 M CA -0.351 54.913 55.300 -0.061 0.000 0.921 64 M CB 2.118 34.568 32.600 -0.250 0.000 1.601 64 M HN 0.787 nan 8.290 nan 0.000 0.440 65 A N 3.545 126.295 122.820 -0.117 0.000 2.309 65 A HA 0.665 4.984 4.320 -0.001 0.000 0.290 65 A C -0.543 176.904 177.584 -0.228 0.000 1.206 65 A CA -0.431 51.534 52.037 -0.119 0.000 0.850 65 A CB 0.248 19.221 19.000 -0.045 0.000 1.118 65 A HN 0.623 nan 8.150 nan 0.000 0.523 66 V N 2.697 122.426 119.914 -0.309 0.000 2.531 66 V HA 0.434 4.554 4.120 -0.001 0.000 0.301 66 V C 0.151 176.133 176.094 -0.185 0.000 1.034 66 V CA -0.416 61.662 62.300 -0.370 0.000 0.865 66 V CB 1.844 33.153 31.823 -0.856 0.000 0.995 66 V HN 0.849 nan 8.190 nan 0.000 0.424 67 S N 2.718 118.345 115.700 -0.122 0.000 2.437 67 S HA 0.614 5.083 4.470 -0.001 0.000 0.305 67 S C -0.021 174.415 174.600 -0.273 0.000 1.109 67 S CA -0.386 57.680 58.200 -0.224 0.000 1.099 67 S CB 1.452 64.524 63.200 -0.212 0.000 1.004 67 S HN 0.796 nan 8.310 nan 0.000 0.475 68 T N 4.090 118.441 114.554 -0.337 0.000 2.779 68 T HA 0.540 4.889 4.350 -0.001 0.000 0.280 68 T C -0.926 173.564 174.700 -0.349 0.000 0.987 68 T CA -0.236 61.762 62.100 -0.170 0.000 0.966 68 T CB 0.171 69.038 68.868 -0.002 0.000 0.933 68 T HN 0.341 nan 8.240 nan 0.000 0.442 69 F N 2.626 122.596 119.950 0.033 0.000 2.444 69 F HA 0.575 5.101 4.527 -0.001 0.000 0.342 69 F C 0.867 176.743 175.800 0.127 0.000 1.121 69 F CA -1.020 57.016 58.000 0.060 0.000 0.997 69 F CB 1.403 40.389 39.000 -0.023 0.000 1.130 69 F HN 0.183 nan 8.300 nan 0.000 0.454 70 R N 1.634 122.321 120.500 0.310 0.000 2.621 70 R HA 0.452 4.791 4.340 -0.001 0.000 0.292 70 R C -1.045 175.426 176.300 0.284 0.000 0.969 70 R CA -1.365 54.889 56.100 0.256 0.000 0.887 70 R CB 2.286 32.697 30.300 0.185 0.000 1.180 70 R HN 0.302 nan 8.270 nan 0.000 0.450 71 K N 2.991 123.512 120.400 0.202 0.000 2.262 71 K HA 0.296 4.616 4.320 -0.001 0.000 0.282 71 K C -1.421 175.276 176.600 0.162 0.000 1.066 71 K CA -0.447 55.947 56.287 0.178 0.000 0.901 71 K CB 0.633 33.190 32.500 0.096 0.000 1.089 71 K HN 0.375 nan 8.250 nan 0.000 0.476 72 L N 4.652 126.017 121.223 0.236 0.000 2.404 72 L HA 0.406 4.745 4.340 -0.001 0.000 0.272 72 L C -1.164 175.816 176.870 0.184 0.000 0.980 72 L CA 0.284 55.228 54.840 0.173 0.000 0.836 72 L CB 1.382 43.509 42.059 0.112 0.000 1.238 72 L HN 0.844 nan 8.230 nan 0.000 0.408 73 D N 4.655 125.117 120.400 0.103 0.000 2.686 73 D HA -0.199 4.440 4.640 -0.001 0.000 0.235 73 D C 1.146 177.491 176.300 0.075 0.000 1.160 73 D CA 1.536 55.585 54.000 0.083 0.000 0.645 73 D CB -1.029 39.827 40.800 0.093 0.000 1.039 73 D HN 1.274 nan 8.370 nan 0.000 0.423 74 G N -1.269 107.569 108.800 0.062 0.000 2.184 74 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.264 74 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.264 74 G C 0.283 175.190 174.900 0.012 0.000 0.975 74 G CA 0.460 45.582 45.100 0.035 0.000 0.642 74 G HN 0.489 nan 8.290 nan 0.000 0.536 75 I N 0.503 121.092 120.570 0.031 0.000 2.441 75 I HA 0.465 4.635 4.170 -0.001 0.000 0.295 75 I C 0.608 176.696 176.117 -0.049 0.000 0.994 75 I CA -1.547 59.683 61.300 -0.117 0.000 1.144 75 I CB 1.194 39.032 38.000 -0.270 0.000 1.314 75 I HN 0.158 nan 8.210 nan 0.000 0.445 76 c N 7.033 125.539 118.600 -0.158 0.000 2.347 76 c HA 0.525 5.094 4.570 -0.001 0.000 0.353 76 c C -0.694 173.360 174.090 -0.060 0.000 1.273 76 c CA -0.406 55.938 56.329 0.025 0.000 1.861 76 c CB -0.703 41.848 42.510 0.069 0.000 2.420 76 c HN 0.690 nan 8.230 nan 0.000 0.542 77 W N 4.311 125.675 121.300 0.106 0.000 2.529 77 W HA 0.545 5.204 4.660 -0.001 0.000 0.321 77 W C -0.017 176.538 176.519 0.061 0.000 1.047 77 W CA -0.273 57.142 57.345 0.116 0.000 1.216 77 W CB 0.795 30.312 29.460 0.096 0.000 1.357 77 W HN 0.591 nan 8.180 nan 0.000 0.489 78 Q N 2.061 121.973 119.800 0.187 0.000 2.312 78 Q HA 0.715 5.054 4.340 -0.001 0.000 0.263 78 Q C -1.659 174.285 176.000 -0.092 0.000 0.995 78 Q CA -0.610 55.091 55.803 -0.171 0.000 0.853 78 Q CB 2.050 30.618 28.738 -0.284 0.000 1.300 78 Q HN 0.416 nan 8.270 nan 0.000 0.448 79 V N 4.347 124.146 119.914 -0.192 0.000 2.483 79 V HA 0.490 4.609 4.120 -0.001 0.000 0.297 79 V C -0.681 175.337 176.094 -0.127 0.000 1.027 79 V CA -0.726 61.526 62.300 -0.082 0.000 0.855 79 V CB 1.753 33.565 31.823 -0.018 0.000 0.995 79 V HN 0.779 nan 8.190 nan 0.000 0.424 80 R N 4.024 124.480 120.500 -0.074 0.000 2.294 80 R HA 0.697 5.036 4.340 -0.001 0.000 0.319 80 R C -0.655 175.641 176.300 -0.007 0.000 0.984 80 R CA -0.444 55.620 56.100 -0.061 0.000 0.861 80 R CB 1.598 31.872 30.300 -0.042 0.000 1.104 80 R HN 0.707 nan 8.270 nan 0.000 0.451 81 Q N 1.548 121.354 119.800 0.009 0.000 2.544 81 Q HA 0.491 4.831 4.340 -0.001 0.000 0.291 81 Q C -1.564 174.485 176.000 0.081 0.000 1.068 81 Q CA -1.244 54.608 55.803 0.080 0.000 0.785 81 Q CB 2.551 31.398 28.738 0.181 0.000 1.481 81 Q HN 0.227 nan 8.270 nan 0.000 0.430 82 L N 0.886 122.200 121.223 0.152 0.000 2.343 82 L HA 0.490 4.829 4.340 -0.001 0.000 0.278 82 L C -1.953 175.107 176.870 0.316 0.000 0.996 82 L CA -0.134 54.798 54.840 0.153 0.000 0.831 82 L CB 0.961 43.081 42.059 0.102 0.000 1.232 82 L HN 0.548 nan 8.230 nan 0.000 0.413 83 W N 5.122 126.400 121.300 -0.037 0.000 2.433 83 W HA 0.583 5.242 4.660 -0.002 0.000 0.331 83 W C 0.837 177.438 176.519 0.138 0.000 1.110 83 W CA -1.098 56.228 57.345 -0.032 0.000 1.450 83 W CB 0.820 30.099 29.460 -0.303 0.000 1.348 83 W HN 0.712 nan 8.180 nan 0.000 0.415 84 G N 2.242 111.236 108.800 0.324 0.000 2.467 84 G HA2 0.171 4.131 3.960 -0.001 0.000 0.257 84 G HA3 0.171 4.131 3.960 -0.001 0.000 0.257 84 G C -0.692 174.396 174.900 0.313 0.000 1.227 84 G CA -0.531 44.730 45.100 0.268 0.000 0.835 84 G HN 0.339 nan 8.290 nan 0.000 0.556 85 D N -0.243 120.287 120.400 0.217 0.000 2.343 85 D HA 0.207 4.846 4.640 -0.001 0.000 0.255 85 D C 1.532 177.809 176.300 -0.038 0.000 1.187 85 D CA -0.021 53.988 54.000 0.016 0.000 0.875 85 D CB 0.917 41.737 40.800 0.033 0.000 1.136 85 D HN 0.263 nan 8.370 nan 0.000 0.469 86 T N 0.939 115.423 114.554 -0.117 0.000 3.188 86 T HA 0.466 4.815 4.350 -0.001 0.000 0.250 86 T C 1.266 175.926 174.700 -0.068 0.000 1.077 86 T CA 0.174 62.239 62.100 -0.059 0.000 0.967 86 T CB 0.122 68.976 68.868 -0.022 0.000 1.006 86 T HN 0.630 nan 8.240 nan 0.000 0.552 87 G N 0.962 109.708 108.800 -0.090 0.000 2.882 87 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.198 87 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.198 87 G C -0.215 174.633 174.900 -0.086 0.000 1.977 87 G CA -0.358 44.702 45.100 -0.068 0.000 1.541 87 G HN 0.571 nan 8.290 nan 0.000 0.567 88 V N 3.676 123.525 119.914 -0.109 0.000 2.555 88 V HA 0.425 4.545 4.120 -0.001 0.000 0.286 88 V C 1.299 177.299 176.094 -0.158 0.000 1.044 88 V CA -0.332 61.905 62.300 -0.105 0.000 1.026 88 V CB 1.207 32.971 31.823 -0.098 0.000 0.981 88 V HN 0.487 nan 8.190 nan 0.000 0.480 89 L N 4.961 126.134 121.223 -0.084 0.000 2.601 89 L HA 0.277 4.617 4.340 -0.001 0.000 0.277 89 L C 1.445 178.240 176.870 -0.124 0.000 1.219 89 L CA 1.255 56.070 54.840 -0.042 0.000 0.915 89 L CB -0.313 41.806 42.059 0.100 0.000 1.160 89 L HN 1.058 nan 8.230 nan 0.000 0.494 90 G N 2.873 111.450 108.800 -0.372 0.000 2.194 90 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.236 90 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.236 90 G C 0.274 174.780 174.900 -0.657 0.000 0.987 90 G CA -0.461 44.257 45.100 -0.636 0.000 0.635 90 G HN 0.568 nan 8.290 nan 0.000 0.520 91 R N -0.277 119.770 120.500 -0.755 0.000 2.338 91 R HA 0.701 5.040 4.340 -0.001 0.000 0.317 91 R C -0.842 175.000 176.300 -0.763 0.000 0.968 91 R CA -0.382 55.409 56.100 -0.514 0.000 0.849 91 R CB 0.841 30.975 30.300 -0.278 0.000 1.128 91 R HN 0.130 nan 8.270 nan 0.000 0.448 92 F N 1.670 121.549 119.950 -0.119 0.000 2.640 92 F HA 0.558 5.085 4.527 0.000 0.000 0.324 92 F C -0.566 175.128 175.800 -0.177 0.000 1.077 92 F CA -1.280 56.656 58.000 -0.107 0.000 0.965 92 F CB 1.395 40.346 39.000 -0.081 0.000 1.351 92 F HN 0.193 nan 8.300 nan 0.000 0.487 93 L N 2.226 123.469 121.223 0.033 0.000 2.436 93 L HA 0.699 5.038 4.340 -0.001 0.000 0.268 93 L C -1.928 174.853 176.870 -0.150 0.000 0.974 93 L CA -0.714 54.016 54.840 -0.183 0.000 0.826 93 L CB 1.775 43.719 42.059 -0.192 0.000 1.291 93 L HN 0.558 nan 8.230 nan 0.000 0.406 94 L N 4.596 125.675 121.223 -0.240 0.000 2.287 94 L HA 0.533 4.872 4.340 -0.001 0.000 0.287 94 L C -0.058 176.742 176.870 -0.116 0.000 1.022 94 L CA 0.017 54.764 54.840 -0.154 0.000 0.814 94 L CB 1.111 43.044 42.059 -0.210 0.000 1.217 94 L HN 0.645 nan 8.230 nan 0.000 0.420 95 Q N 2.985 122.755 119.800 -0.051 0.000 2.584 95 Q HA 0.513 4.852 4.340 -0.001 0.000 0.235 95 Q C -0.579 175.402 176.000 -0.032 0.000 1.079 95 Q CA 0.208 55.988 55.803 -0.038 0.000 0.977 95 Q CB 0.938 29.671 28.738 -0.007 0.000 1.293 95 Q HN 0.789 nan 8.270 nan 0.000 0.553 96 A N 1.779 124.585 122.820 -0.023 0.000 2.385 96 A HA 0.566 4.885 4.320 -0.001 0.000 0.290 96 A C -0.581 177.000 177.584 -0.006 0.000 1.094 96 A CA -0.597 51.431 52.037 -0.016 0.000 0.729 96 A CB 1.030 20.018 19.000 -0.019 0.000 1.194 96 A HN 0.464 nan 8.150 nan 0.000 0.442 97 R N 1.796 122.296 120.500 -0.001 0.000 2.639 97 R HA 0.447 4.786 4.340 -0.001 0.000 0.273 97 R C 0.689 176.992 176.300 0.004 0.000 1.732 97 R CA 0.475 56.576 56.100 0.003 0.000 1.586 97 R CB 0.842 31.146 30.300 0.006 0.000 1.263 97 R HN 1.886 nan 8.270 nan 0.000 0.615 98 G N 0.030 108.831 108.800 0.002 0.000 2.201 98 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.212 98 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.212 98 G C 0.540 175.440 174.900 0.000 0.000 0.994 98 G CA 0.315 45.417 45.100 0.002 0.000 0.644 98 G HN 0.566 nan 8.290 nan 0.000 0.508 99 A N -0.648 122.171 122.820 -0.002 0.000 1.941 99 A HA 0.804 5.123 4.320 -0.001 0.000 0.214 99 A C 1.770 179.350 177.584 -0.007 0.000 1.368 99 A CA 2.416 54.450 52.037 -0.005 0.000 0.651 99 A CB 0.123 19.120 19.000 -0.005 0.000 1.064 99 A HN 0.756 nan 8.150 nan 0.000 0.492 100 R N -3.110 117.385 120.500 -0.007 0.000 4.004 100 R HA 0.417 4.756 4.340 -0.001 0.000 0.094 100 R C 0.310 176.606 176.300 -0.007 0.000 0.751 100 R CA 0.773 56.869 56.100 -0.007 0.000 0.578 100 R CB -0.226 30.069 30.300 -0.009 0.000 0.697 100 R HN 0.711 nan 8.270 nan 0.000 0.350 101 G N -0.177 108.618 108.800 -0.009 0.000 2.766 101 G HA2 0.644 4.603 3.960 -0.001 0.000 0.288 101 G HA3 0.644 4.603 3.960 -0.001 0.000 0.288 101 G C -1.377 173.509 174.900 -0.022 0.000 1.408 101 G CA -0.430 44.664 45.100 -0.009 0.000 0.852 101 G HN 0.512 nan 8.290 nan 0.000 0.487 102 A N -0.918 121.886 122.820 -0.026 0.000 2.498 102 A HA 0.520 4.840 4.320 -0.001 0.000 0.239 102 A C -0.135 177.400 177.584 -0.082 0.000 1.068 102 A CA 0.093 52.085 52.037 -0.075 0.000 0.766 102 A CB 0.388 19.338 19.000 -0.083 0.000 1.003 102 A HN 1.167 nan 8.150 nan 0.000 0.497 103 V N 4.596 124.409 119.914 -0.168 0.000 2.444 103 V HA 0.295 4.414 4.120 -0.001 0.000 0.294 103 V C -0.282 175.650 176.094 -0.270 0.000 1.022 103 V CA -0.581 61.631 62.300 -0.146 0.000 0.850 103 V CB 1.289 33.030 31.823 -0.138 0.000 0.992 103 V HN 0.944 nan 8.190 nan 0.000 0.426 104 H N 3.014 122.023 119.070 -0.101 0.000 2.467 104 H HA 0.678 5.233 4.556 -0.001 0.000 0.331 104 H C -0.845 174.399 175.328 -0.140 0.000 1.120 104 H CA -0.288 55.695 56.048 -0.108 0.000 1.270 104 H CB 2.406 32.124 29.762 -0.073 0.000 1.466 104 H HN 0.393 nan 8.280 nan 0.000 0.504 105 V N 3.561 123.428 119.914 -0.079 0.000 2.789 105 V HA 0.297 4.416 4.120 -0.001 0.000 0.311 105 V C -0.331 175.743 176.094 -0.033 0.000 1.073 105 V CA -0.773 61.437 62.300 -0.151 0.000 0.921 105 V CB 2.375 33.889 31.823 -0.516 0.000 1.009 105 V HN 0.450 nan 8.190 nan 0.000 0.426 106 V N 4.152 124.063 119.914 -0.005 0.000 2.623 106 V HA 0.392 4.512 4.120 -0.001 0.000 0.304 106 V C -0.397 175.691 176.094 -0.010 0.000 1.054 106 V CA -0.685 61.605 62.300 -0.017 0.000 0.882 106 V CB 2.280 34.086 31.823 -0.028 0.000 1.002 106 V HN 0.602 nan 8.190 nan 0.000 0.424 107 V N 4.751 124.576 119.914 -0.149 0.000 2.356 107 V HA 0.335 4.454 4.120 -0.001 0.000 0.258 107 V C 1.159 177.199 176.094 -0.091 0.000 1.065 107 V CA 0.740 62.910 62.300 -0.216 0.000 0.935 107 V CB 0.614 32.050 31.823 -0.644 0.000 1.061 107 V HN 1.078 nan 8.190 nan 0.000 0.484 108 A N 4.723 127.588 122.820 0.076 0.000 1.878 108 A HA 0.174 4.493 4.320 -0.001 0.000 0.213 108 A C 0.798 178.449 177.584 0.111 0.000 1.192 108 A CA 0.618 52.725 52.037 0.118 0.000 0.619 108 A CB 0.165 19.341 19.000 0.293 0.000 0.837 108 A HN 0.715 nan 8.150 nan 0.000 0.446 109 E N -1.576 118.708 120.200 0.141 0.000 2.292 109 E HA 0.564 4.913 4.350 -0.001 0.000 0.272 109 E C -1.300 175.272 176.600 -0.045 0.000 0.881 109 E CA -0.452 56.031 56.400 0.137 0.000 0.754 109 E CB 2.137 32.031 29.700 0.323 0.000 1.201 109 E HN 0.126 nan 8.360 nan 0.000 0.425 110 T N 0.596 114.970 114.554 -0.301 0.000 2.907 110 T HA 0.128 4.477 4.350 -0.001 0.000 0.344 110 T C -1.438 172.839 174.700 -0.706 0.000 1.675 110 T CA -0.599 61.044 62.100 -0.761 0.000 1.076 110 T CB 1.073 69.675 68.868 -0.444 0.000 1.483 110 T HN 0.614 nan 8.240 nan 0.000 0.487 111 D N 1.503 121.477 120.400 -0.711 0.000 2.433 111 D HA 0.139 4.778 4.640 -0.001 0.000 0.211 111 D C 0.924 177.236 176.300 0.019 0.000 1.114 111 D CA 0.022 53.896 54.000 -0.211 0.000 0.837 111 D CB -0.369 40.457 40.800 0.042 0.000 0.984 111 D HN 0.764 nan 8.370 nan 0.000 0.505 112 Y N 0.118 120.484 120.300 0.109 0.000 3.681 112 Y HA -0.403 4.146 4.550 -0.002 0.000 0.406 112 Y C 1.687 177.637 175.900 0.083 0.000 1.163 112 Y CA 1.936 60.177 58.100 0.236 0.000 2.338 112 Y CB -1.440 37.102 38.460 0.136 0.000 0.885 112 Y HN 0.153 nan 8.280 nan 0.000 0.491 113 Q N -0.512 119.393 119.800 0.174 0.000 2.402 113 Q HA 0.074 4.414 4.340 -0.001 0.000 0.206 113 Q C 1.895 177.897 176.000 0.003 0.000 0.919 113 Q CA 1.139 56.964 55.803 0.037 0.000 0.923 113 Q CB 0.482 29.258 28.738 0.064 0.000 1.048 113 Q HN 0.641 nan 8.270 nan 0.000 0.515 114 S N -1.010 114.763 115.700 0.122 0.000 2.917 114 S HA 0.184 4.654 4.470 -0.001 0.000 0.269 114 S C 0.007 174.859 174.600 0.420 0.000 1.072 114 S CA -0.625 57.693 58.200 0.196 0.000 0.967 114 S CB 0.233 63.579 63.200 0.244 0.000 0.906 114 S HN 0.313 nan 8.310 nan 0.000 0.463 115 F N 0.808 120.986 119.950 0.379 0.000 2.662 115 F HA 0.955 5.481 4.527 -0.001 0.000 0.312 115 F C -1.186 174.786 175.800 0.288 0.000 1.113 115 F CA -0.942 57.288 58.000 0.383 0.000 0.951 115 F CB 1.268 40.381 39.000 0.189 0.000 1.344 115 F HN 0.285 nan 8.300 nan 0.000 0.462 116 A N 1.659 124.536 122.820 0.096 0.000 2.488 116 A HA 0.691 5.010 4.320 -0.001 0.000 0.295 116 A C -2.192 175.494 177.584 0.170 0.000 1.045 116 A CA -0.745 51.214 52.037 -0.131 0.000 0.703 116 A CB 1.530 20.227 19.000 -0.505 0.000 1.271 116 A HN 0.944 nan 8.150 nan 0.000 0.400 117 V N 3.349 123.388 119.914 0.207 0.000 2.357 117 V HA 0.497 4.616 4.120 -0.001 0.000 0.284 117 V C -0.769 175.403 176.094 0.129 0.000 1.018 117 V CA -0.310 62.113 62.300 0.205 0.000 0.841 117 V CB 0.874 32.875 31.823 0.297 0.000 0.991 117 V HN 0.732 nan 8.190 nan 0.000 0.437 118 L N 5.346 126.620 121.223 0.084 0.000 2.334 118 L HA 0.629 4.968 4.340 -0.001 0.000 0.273 118 L C -0.788 176.058 176.870 -0.041 0.000 1.013 118 L CA -0.414 54.477 54.840 0.084 0.000 0.816 118 L CB 1.692 43.834 42.059 0.138 0.000 1.278 118 L HN 0.456 nan 8.230 nan 0.000 0.431 119 Y N 2.597 122.915 120.300 0.031 0.000 2.429 119 Y HA 0.724 5.273 4.550 -0.000 0.000 0.342 119 Y C -0.610 175.281 175.900 -0.015 0.000 1.004 119 Y CA -0.677 57.437 58.100 0.022 0.000 1.075 119 Y CB 1.736 40.200 38.460 0.006 0.000 1.214 119 Y HN 0.275 nan 8.280 nan 0.000 0.455 120 L N 2.294 123.590 121.223 0.120 0.000 2.388 120 L HA 0.526 4.865 4.340 -0.001 0.000 0.264 120 L C -0.743 176.166 176.870 0.065 0.000 0.998 120 L CA -0.811 54.055 54.840 0.043 0.000 0.817 120 L CB 2.353 44.404 42.059 -0.012 0.000 1.338 120 L HN 0.598 nan 8.230 nan 0.000 0.414 121 E N 2.529 122.763 120.200 0.056 0.000 2.224 121 E HA 0.609 4.959 4.350 -0.001 0.000 0.265 121 E C -1.361 175.274 176.600 0.059 0.000 0.878 121 E CA -0.747 55.691 56.400 0.062 0.000 0.759 121 E CB 1.310 31.045 29.700 0.058 0.000 1.164 121 E HN 0.476 nan 8.360 nan 0.000 0.414 122 R N 2.835 123.359 120.500 0.040 0.000 2.514 122 R HA 0.502 4.841 4.340 -0.001 0.000 0.296 122 R C -0.549 175.766 176.300 0.026 0.000 1.012 122 R CA -0.272 55.845 56.100 0.028 0.000 0.897 122 R CB 1.887 32.193 30.300 0.009 0.000 1.184 122 R HN 0.692 nan 8.270 nan 0.000 0.440 123 A N 1.897 124.734 122.820 0.028 0.000 2.745 123 A HA -0.195 4.124 4.320 -0.001 0.000 0.296 123 A C 1.229 178.822 177.584 0.016 0.000 1.500 123 A CA 1.306 53.355 52.037 0.019 0.000 0.766 123 A CB -2.011 16.996 19.000 0.012 0.000 1.030 123 A HN 1.526 nan 8.150 nan 0.000 0.489 124 G N -2.727 106.084 108.800 0.018 0.000 2.184 124 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.264 124 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.264 124 G C -0.065 174.844 174.900 0.015 0.000 0.975 124 G CA 0.883 45.988 45.100 0.008 0.000 0.642 124 G HN 1.408 nan 8.290 nan 0.000 0.536 125 Q N -0.358 119.457 119.800 0.025 0.000 2.290 125 Q HA 0.649 4.989 4.340 -0.001 0.000 0.259 125 Q C -0.181 175.848 176.000 0.049 0.000 0.941 125 Q CA -0.760 55.063 55.803 0.035 0.000 0.912 125 Q CB 2.050 30.808 28.738 0.032 0.000 1.244 125 Q HN 0.383 nan 8.270 nan 0.000 0.441 126 L N 2.416 123.678 121.223 0.065 0.000 2.275 126 L HA 0.411 4.751 4.340 -0.001 0.000 0.288 126 L C -0.390 176.540 176.870 0.101 0.000 1.046 126 L CA 0.186 55.083 54.840 0.095 0.000 0.805 126 L CB 1.132 43.261 42.059 0.118 0.000 1.193 126 L HN 0.704 nan 8.230 nan 0.000 0.426 127 S N 3.659 119.417 115.700 0.097 0.000 2.599 127 S HA 0.914 5.383 4.470 -0.001 0.000 0.294 127 S C -0.923 173.688 174.600 0.018 0.000 1.094 127 S CA -0.822 57.417 58.200 0.066 0.000 0.931 127 S CB 1.891 65.124 63.200 0.055 0.000 1.093 127 S HN 0.410 nan 8.310 nan 0.000 0.488 128 V N 1.261 121.153 119.914 -0.037 0.000 2.588 128 V HA 0.595 4.715 4.120 -0.001 0.000 0.304 128 V C -0.586 175.551 176.094 0.072 0.000 1.042 128 V CA -0.724 61.472 62.300 -0.173 0.000 0.877 128 V CB 1.570 33.202 31.823 -0.319 0.000 0.996 128 V HN 0.935 nan 8.190 nan 0.000 0.425 129 K N 3.509 123.912 120.400 0.007 0.000 2.371 129 K HA 0.732 5.051 4.320 -0.001 0.000 0.251 129 K C -1.563 174.867 176.600 -0.283 0.000 0.934 129 K CA -0.925 55.285 56.287 -0.128 0.000 0.798 129 K CB 2.853 35.246 32.500 -0.178 0.000 1.204 129 K HN 0.463 nan 8.250 nan 0.000 0.427 130 L N 3.043 123.819 121.223 -0.745 0.000 2.305 130 L HA 0.461 4.800 4.340 -0.001 0.000 0.284 130 L C -1.719 174.829 176.870 -0.536 0.000 1.013 130 L CA -0.254 54.168 54.840 -0.696 0.000 0.819 130 L CB 0.547 41.842 42.059 -1.273 0.000 1.227 130 L HN 0.495 nan 8.230 nan 0.000 0.417 131 Y N 3.448 123.681 120.300 -0.111 0.000 2.509 131 Y HA 0.861 5.410 4.550 -0.001 0.000 0.341 131 Y C 0.158 176.199 175.900 0.235 0.000 1.038 131 Y CA -0.467 57.650 58.100 0.028 0.000 1.089 131 Y CB 2.213 40.643 38.460 -0.050 0.000 1.241 131 Y HN 0.751 nan 8.280 nan 0.000 0.468 132 A N 1.621 124.744 122.820 0.505 0.000 2.498 132 A HA 0.639 4.958 4.320 -0.001 0.000 0.298 132 A C 0.222 177.972 177.584 0.277 0.000 1.075 132 A CA -0.894 51.398 52.037 0.425 0.000 0.714 132 A CB 1.633 20.758 19.000 0.209 0.000 1.299 132 A HN 0.757 nan 8.150 nan 0.000 0.407 133 R N 0.411 120.925 120.500 0.023 0.000 2.153 133 R HA 0.066 4.405 4.340 -0.001 0.000 0.218 133 R C 0.458 176.648 176.300 -0.183 0.000 1.072 133 R CA 1.519 57.437 56.100 -0.303 0.000 0.990 133 R CB -0.414 29.638 30.300 -0.413 0.000 0.889 133 R HN 1.002 nan 8.270 nan 0.000 0.452 134 S N -1.151 114.498 115.700 -0.084 0.000 2.587 134 S HA 0.514 4.983 4.470 -0.001 0.000 0.269 134 S C -0.782 173.795 174.600 -0.038 0.000 1.154 134 S CA -1.054 57.091 58.200 -0.092 0.000 0.824 134 S CB 1.521 64.667 63.200 -0.090 0.000 1.118 134 S HN 0.000 nan 8.310 nan 0.000 0.462 135 L N 1.965 123.157 121.223 -0.051 0.000 2.331 135 L HA 0.678 5.017 4.340 -0.001 0.000 0.275 135 L C -1.749 175.116 176.870 -0.009 0.000 1.022 135 L CA -1.742 53.089 54.840 -0.015 0.000 0.812 135 L CB 1.006 43.054 42.059 -0.018 0.000 1.257 135 L HN 0.686 nan 8.230 nan 0.000 0.435 136 P HA 0.300 nan 4.420 nan 0.000 0.278 136 P C -0.755 176.567 177.300 0.037 0.000 1.258 136 P CA -0.449 62.664 63.100 0.022 0.000 0.811 136 P CB 1.493 33.206 31.700 0.021 0.000 1.063 137 V N 1.091 121.036 119.914 0.052 0.000 2.732 137 V HA 0.158 4.277 4.120 -0.001 0.000 0.297 137 V C 1.208 177.330 176.094 0.046 0.000 1.060 137 V CA -0.341 61.996 62.300 0.063 0.000 1.038 137 V CB 1.009 32.873 31.823 0.068 0.000 1.003 137 V HN 0.880 nan 8.190 nan 0.000 0.481 138 S N 2.109 117.831 115.700 0.037 0.000 2.579 138 S HA 0.061 4.530 4.470 -0.001 0.000 0.275 138 S C 0.681 175.288 174.600 0.011 0.000 1.345 138 S CA -0.386 57.826 58.200 0.020 0.000 1.031 138 S CB 0.666 63.874 63.200 0.013 0.000 0.892 138 S HN 0.699 nan 8.310 nan 0.000 0.529 139 D N 1.545 121.953 120.400 0.012 0.000 2.123 139 D HA -0.094 4.545 4.640 -0.001 0.000 0.196 139 D C 2.078 178.380 176.300 0.002 0.000 0.992 139 D CA 1.687 55.696 54.000 0.015 0.000 0.833 139 D CB -0.700 40.108 40.800 0.013 0.000 0.954 139 D HN 0.602 nan 8.370 nan 0.000 0.455 140 S N -0.293 115.397 115.700 -0.016 0.000 2.370 140 S HA -0.135 4.335 4.470 -0.001 0.000 0.226 140 S C 2.073 176.623 174.600 -0.083 0.000 1.033 140 S CA 1.066 59.242 58.200 -0.039 0.000 1.011 140 S CB -0.243 62.931 63.200 -0.043 0.000 0.852 140 S HN 0.062 nan 8.310 nan 0.000 0.457 141 V N 1.850 121.686 119.914 -0.129 0.000 2.453 141 V HA -0.070 4.049 4.120 -0.001 0.000 0.247 141 V C 2.391 178.452 176.094 -0.055 0.000 1.048 141 V CA 1.580 63.743 62.300 -0.228 0.000 1.049 141 V CB -0.644 30.985 31.823 -0.322 0.000 0.672 141 V HN 0.456 nan 8.190 nan 0.000 0.457 142 L N -0.303 120.931 121.223 0.019 0.000 2.017 142 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 142 L C 2.635 179.588 176.870 0.139 0.000 1.073 142 L CA 1.758 56.669 54.840 0.119 0.000 0.745 142 L CB -0.627 41.505 42.059 0.122 0.000 0.894 142 L HN 0.286 nan 8.230 nan 0.000 0.432 143 S N -0.108 115.632 115.700 0.067 0.000 2.383 143 S HA -0.112 4.357 4.470 -0.001 0.000 0.227 143 S C 1.999 176.617 174.600 0.030 0.000 1.026 143 S CA 1.138 59.365 58.200 0.045 0.000 0.981 143 S CB -0.516 62.695 63.200 0.019 0.000 0.818 143 S HN 0.614 nan 8.310 nan 0.000 0.472 144 G N 0.768 109.577 108.800 0.016 0.000 2.418 144 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.217 144 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.217 144 G C 1.232 176.163 174.900 0.050 0.000 1.158 144 G CA 0.642 45.745 45.100 0.005 0.000 0.771 144 G HN 0.500 nan 8.290 nan 0.000 0.545 145 F N 1.701 121.617 119.950 -0.056 0.000 2.102 145 F HA -0.016 4.510 4.527 -0.001 0.000 0.298 145 F C 2.596 178.374 175.800 -0.036 0.000 1.105 145 F CA 1.954 59.927 58.000 -0.046 0.000 1.239 145 F CB -0.321 38.648 39.000 -0.052 0.000 0.991 145 F HN 0.266 nan 8.300 nan 0.000 0.474 146 E N -0.461 119.671 120.200 -0.113 0.000 2.085 146 E HA -0.319 4.031 4.350 -0.001 0.000 0.194 146 E C 2.105 178.589 176.600 -0.193 0.000 0.994 146 E CA 1.408 57.690 56.400 -0.196 0.000 0.801 146 E CB -0.291 29.397 29.700 -0.020 0.000 0.743 146 E HN 0.397 nan 8.360 nan 0.000 0.453 147 Q N 0.771 120.505 119.800 -0.111 0.000 2.124 147 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 147 Q C 1.907 177.841 176.000 -0.110 0.000 0.977 147 Q CA 1.419 57.171 55.803 -0.085 0.000 0.850 147 Q CB 0.116 28.831 28.738 -0.039 0.000 0.901 147 Q HN 0.002 nan 8.270 nan 0.000 0.429 148 R N -0.521 119.901 120.500 -0.130 0.000 2.092 148 R HA -0.010 4.330 4.340 -0.001 0.000 0.231 148 R C 2.271 178.464 176.300 -0.179 0.000 1.119 148 R CA 1.089 57.133 56.100 -0.092 0.000 0.970 148 R CB -1.109 29.180 30.300 -0.019 0.000 0.864 148 R HN 0.242 nan 8.270 nan 0.000 0.440 149 V N 1.787 121.479 119.914 -0.370 0.000 2.295 149 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 149 V C 2.519 178.496 176.094 -0.195 0.000 1.049 149 V CA 1.641 63.732 62.300 -0.348 0.000 1.024 149 V CB -0.399 31.120 31.823 -0.507 0.000 0.648 149 V HN 0.273 nan 8.190 nan 0.000 0.447 150 Q N -0.065 119.632 119.800 -0.172 0.000 2.084 150 Q HA -0.235 4.105 4.340 -0.001 0.000 0.202 150 Q C 2.157 178.065 176.000 -0.154 0.000 0.978 150 Q CA 1.612 57.343 55.803 -0.121 0.000 0.844 150 Q CB -0.326 28.357 28.738 -0.092 0.000 0.898 150 Q HN 0.720 nan 8.270 nan 0.000 0.426 151 E N 0.318 120.420 120.200 -0.163 0.000 2.338 151 E HA -0.050 4.300 4.350 -0.001 0.000 0.197 151 E C 1.205 177.577 176.600 -0.381 0.000 1.007 151 E CA 0.628 56.895 56.400 -0.222 0.000 0.849 151 E CB 0.067 29.694 29.700 -0.120 0.000 0.774 151 E HN 0.252 nan 8.360 nan 0.000 0.506 152 A N 0.445 123.118 122.820 -0.246 0.000 2.337 152 A HA 0.001 4.320 4.320 -0.001 0.000 0.227 152 A C -0.304 177.203 177.584 -0.128 0.000 1.259 152 A CA -0.096 51.843 52.037 -0.164 0.000 0.870 152 A CB -0.263 18.755 19.000 0.030 0.000 0.927 152 A HN 0.311 nan 8.150 nan 0.000 0.497 153 H N -1.923 117.147 119.070 0.001 0.000 2.903 153 H HA -0.134 4.421 4.556 -0.002 0.000 0.285 153 H C -0.431 174.894 175.328 -0.005 0.000 1.231 153 H CA 1.091 57.137 56.048 -0.003 0.000 1.135 153 H CB -2.188 27.576 29.762 0.002 0.000 1.328 153 H HN 0.468 nan 8.280 nan 0.000 0.388 154 L N 0.481 121.724 121.223 0.034 0.000 2.319 154 L HA 0.497 4.836 4.340 -0.001 0.000 0.267 154 L C 1.165 178.025 176.870 -0.018 0.000 1.011 154 L CA -0.575 54.275 54.840 0.015 0.000 0.818 154 L CB 2.092 44.147 42.059 -0.006 0.000 1.316 154 L HN 0.249 nan 8.230 nan 0.000 0.432 155 T N -3.274 111.270 114.554 -0.016 0.000 2.912 155 T HA 0.206 4.556 4.350 -0.001 0.000 0.280 155 T C 0.662 175.329 174.700 -0.056 0.000 0.989 155 T CA -0.524 61.558 62.100 -0.031 0.000 0.995 155 T CB 1.760 70.617 68.868 -0.020 0.000 1.077 155 T HN 0.631 nan 8.240 nan 0.000 0.531 156 E N 0.095 120.265 120.200 -0.050 0.000 2.204 156 E HA -0.129 4.221 4.350 -0.001 0.000 0.194 156 E C 1.353 177.909 176.600 -0.074 0.000 0.989 156 E CA 1.353 57.725 56.400 -0.046 0.000 0.824 156 E CB -0.419 29.269 29.700 -0.020 0.000 0.756 156 E HN 0.663 nan 8.360 nan 0.000 0.477 157 D N 0.115 120.463 120.400 -0.085 0.000 2.350 157 D HA -0.101 4.538 4.640 -0.001 0.000 0.216 157 D C 0.854 177.004 176.300 -0.250 0.000 0.968 157 D CA 0.653 54.572 54.000 -0.134 0.000 0.894 157 D CB 0.055 40.807 40.800 -0.080 0.000 0.909 157 D HN 0.407 nan 8.370 nan 0.000 0.520 158 Q N -0.072 119.617 119.800 -0.185 0.000 2.246 158 Q HA 0.239 4.578 4.340 -0.001 0.000 0.202 158 Q C 0.136 176.009 176.000 -0.212 0.000 0.883 158 Q CA -0.043 55.661 55.803 -0.165 0.000 0.952 158 Q CB 1.002 29.756 28.738 0.026 0.000 1.078 158 Q HN 0.227 nan 8.270 nan 0.000 0.493 159 I N 1.140 121.528 120.570 -0.304 0.000 2.321 159 I HA 0.253 4.422 4.170 -0.001 0.000 0.291 159 I C -0.784 175.148 176.117 -0.308 0.000 0.998 159 I CA -0.612 60.603 61.300 -0.142 0.000 1.227 159 I CB 0.715 38.699 38.000 -0.026 0.000 1.368 159 I HN -0.062 nan 8.210 nan 0.000 0.466 160 F N 5.790 125.776 119.950 0.061 0.000 2.426 160 F HA 0.418 4.944 4.527 -0.001 0.000 0.348 160 F C -0.262 175.564 175.800 0.042 0.000 1.124 160 F CA -0.648 57.390 58.000 0.064 0.000 1.008 160 F CB 0.783 39.799 39.000 0.026 0.000 1.139 160 F HN 0.249 nan 8.300 nan 0.000 0.452 161 Y N 2.744 123.150 120.300 0.177 0.000 2.308 161 Y HA 0.426 4.976 4.550 -0.001 0.000 0.329 161 Y C -0.195 175.757 175.900 0.086 0.000 1.111 161 Y CA -0.461 57.749 58.100 0.184 0.000 1.179 161 Y CB 0.694 39.210 38.460 0.095 0.000 1.201 161 Y HN 0.375 nan 8.280 nan 0.000 0.483 162 F N 3.221 123.255 119.950 0.140 0.000 2.408 162 F HA 0.492 5.019 4.527 -0.001 0.000 0.325 162 F C -1.781 174.057 175.800 0.063 0.000 1.082 162 F CA -2.776 55.271 58.000 0.078 0.000 1.032 162 F CB 0.183 39.198 39.000 0.026 0.000 1.259 162 F HN 0.351 nan 8.300 nan 0.000 0.503 163 P HA 0.026 nan 4.420 nan 0.000 0.266 163 P C -0.299 176.961 177.300 -0.067 0.000 1.193 163 P CA 0.095 63.187 63.100 -0.013 0.000 0.770 163 P CB 0.366 32.000 31.700 -0.109 0.000 0.836 164 K N 1.025 121.379 120.400 -0.077 0.000 2.373 164 K HA 0.175 4.494 4.320 -0.001 0.000 0.202 164 K C -0.505 175.964 176.600 -0.218 0.000 1.025 164 K CA -0.086 56.155 56.287 -0.077 0.000 1.115 164 K CB 0.198 32.536 32.500 -0.270 0.000 0.858 164 K HN 0.370 nan 8.250 nan 0.000 0.525 165 Y N -0.722 119.585 120.300 0.012 0.000 2.609 165 Y HA 0.457 5.006 4.550 -0.001 0.000 0.342 165 Y C 0.908 176.725 175.900 -0.137 0.000 1.058 165 Y CA -0.732 57.390 58.100 0.038 0.000 1.055 165 Y CB 2.367 40.850 38.460 0.038 0.000 1.292 165 Y HN 0.082 nan 8.280 nan 0.000 0.476 166 G N 0.501 109.405 108.800 0.173 0.000 2.160 166 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.244 166 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.244 166 G C -0.464 174.444 174.900 0.013 0.000 1.022 166 G CA -0.447 44.691 45.100 0.063 0.000 0.741 166 G HN 0.362 nan 8.290 nan 0.000 0.508 167 F N 0.016 120.032 119.950 0.109 0.000 2.440 167 F HA 0.552 5.078 4.527 -0.001 0.000 0.323 167 F C 1.550 177.386 175.800 0.060 0.000 1.192 167 F CA 0.349 58.404 58.000 0.091 0.000 1.252 167 F CB 0.783 39.828 39.000 0.074 0.000 1.214 167 F HN 0.607 nan 8.300 nan 0.000 0.578 168 c N -0.245 118.513 118.600 0.264 0.000 3.239 168 c HA 0.690 5.259 4.570 -0.001 0.000 0.317 168 c C -0.692 173.370 174.090 -0.047 0.000 1.310 168 c CA -0.851 55.537 56.329 0.098 0.000 1.371 168 c CB 1.552 44.118 42.510 0.094 0.000 1.714 168 c HN 0.991 nan 8.230 nan 0.000 0.473 169 E N 0.761 120.774 120.200 -0.311 0.000 3.586 169 E HA 0.542 4.891 4.350 -0.001 0.000 0.175 169 E C -0.460 175.434 176.600 -1.176 0.000 0.980 169 E CA -0.059 55.741 56.400 -0.999 0.000 1.391 169 E CB 0.616 29.984 29.700 -0.553 0.000 1.101 169 E HN 1.451 nan 8.360 nan 0.000 0.440 170 A N 0.633 123.092 122.820 -0.602 0.000 2.512 170 A HA 0.760 5.079 4.320 -0.001 0.000 0.294 170 A C -1.346 176.274 177.584 0.059 0.000 1.054 170 A CA -0.185 51.733 52.037 -0.199 0.000 0.756 170 A CB 1.562 20.491 19.000 -0.119 0.000 1.293 170 A HN 0.398 nan 8.150 nan 0.000 0.395 171 A N 2.204 125.147 122.820 0.206 0.000 2.401 171 A HA 0.818 5.137 4.320 -0.001 0.000 0.310 171 A C -0.426 177.216 177.584 0.096 0.000 1.075 171 A CA -0.228 51.897 52.037 0.147 0.000 0.746 171 A CB 0.862 19.985 19.000 0.205 0.000 1.277 171 A HN 1.182 nan 8.150 nan 0.000 0.425 172 D N 0.131 120.581 120.400 0.083 0.000 2.398 172 D HA 0.183 4.823 4.640 -0.001 0.000 0.247 172 D C 1.223 177.503 176.300 -0.034 0.000 1.227 172 D CA 0.093 54.126 54.000 0.056 0.000 0.980 172 D CB 0.317 41.205 40.800 0.146 0.000 1.106 172 D HN 0.638 nan 8.370 nan 0.000 0.493 173 Q N -0.668 118.990 119.800 -0.237 0.000 2.368 173 Q HA -0.157 4.182 4.340 -0.001 0.000 0.210 173 Q C 0.907 176.620 176.000 -0.479 0.000 0.982 173 Q CA 1.221 56.782 55.803 -0.404 0.000 0.884 173 Q CB -0.532 27.859 28.738 -0.578 0.000 0.933 173 Q HN 0.584 nan 8.270 nan 0.000 0.460 174 F N -0.012 119.849 119.950 -0.148 0.000 2.797 174 F HA 0.147 4.674 4.527 -0.001 0.000 0.302 174 F C 0.935 176.331 175.800 -0.674 0.000 1.130 174 F CA 0.129 57.917 58.000 -0.353 0.000 1.387 174 F CB 0.368 39.126 39.000 -0.405 0.000 1.107 174 F HN 0.186 nan 8.300 nan 0.000 0.577 175 H N -0.266 118.756 119.070 -0.081 0.000 2.562 175 H HA 0.414 4.969 4.556 -0.001 0.000 0.249 175 H C -0.749 174.565 175.328 -0.023 0.000 1.195 175 H CA 0.049 55.955 56.048 -0.237 0.000 0.938 175 H CB 0.414 29.805 29.762 -0.619 0.000 1.891 175 H HN -0.109 nan 8.280 nan 0.000 0.595 176 V N 2.240 122.192 119.914 0.062 0.000 2.487 176 V HA 0.196 4.315 4.120 -0.001 0.000 0.298 176 V C -0.343 175.792 176.094 0.070 0.000 1.028 176 V CA -0.857 61.479 62.300 0.060 0.000 0.860 176 V CB 2.742 34.567 31.823 0.004 0.000 0.991 176 V HN 0.142 nan 8.190 nan 0.000 0.427 177 L N 4.231 125.501 121.223 0.077 0.000 2.294 177 L HA 0.639 4.978 4.340 -0.001 0.000 0.283 177 L C -0.590 176.296 176.870 0.027 0.000 1.015 177 L CA -0.002 54.878 54.840 0.066 0.000 0.831 177 L CB 1.328 43.441 42.059 0.091 0.000 1.217 177 L HN 0.730 nan 8.230 nan 0.000 0.420 178 D N 2.930 123.342 120.400 0.019 0.000 2.359 178 D HA 0.214 4.854 4.640 -0.001 0.000 0.230 178 D C 0.356 176.667 176.300 0.017 0.000 1.118 178 D CA 0.090 54.096 54.000 0.010 0.000 0.844 178 D CB 1.061 41.864 40.800 0.005 0.000 1.059 178 D HN 0.677 nan 8.370 nan 0.000 0.493 179 E N 2.068 122.280 120.200 0.020 0.000 2.476 179 E HA 0.098 4.447 4.350 -0.001 0.000 0.199 179 E C 0.485 177.101 176.600 0.027 0.000 1.021 179 E CA -0.123 56.292 56.400 0.025 0.000 0.907 179 E CB 0.825 30.544 29.700 0.031 0.000 0.974 179 E HN 0.310 nan 8.360 nan 0.000 0.489 180 V N 0.000 119.929 119.914 0.025 0.000 2.409 180 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 180 V CA 0.000 62.316 62.300 0.028 0.000 1.235 180 V CB 0.000 31.838 31.823 0.025 0.000 1.184 180 V HN 0.000 nan 8.190 nan 0.000 0.556