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 3hvx_1_D DATA FIRST_RESID 2 DATA SEQUENCE SQTVHFQGNP VTVANSIPQA GSKAQTFTLV AKDLSDVTLG QFAGKRKVLN DATA SEQUENCE IFPSIDTGVC AASVRKFNQL ATEIDNTVVL SISADLPFAQ SRFSGAEGLN DATA SEQUENCE NVITLSTFRN AEFLQAYGVA IADGPLKGLA ARAVVVIDEN DNVIFSQLVD DATA SEQUENCE EITTEPDYEA ALAVLKA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.571 174.600 -0.049 0.000 1.055 2 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 2 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 3 Q N -0.424 119.341 119.800 -0.057 0.000 2.552 3 Q HA 0.815 5.155 4.340 -0.000 0.000 0.289 3 Q C -1.358 174.597 176.000 -0.074 0.000 1.097 3 Q CA -0.961 54.805 55.803 -0.062 0.000 0.812 3 Q CB 2.317 31.014 28.738 -0.068 0.000 1.460 3 Q HN 0.738 nan 8.270 nan 0.000 0.452 4 T N 0.901 115.402 114.554 -0.088 0.000 2.881 4 T HA 0.546 4.896 4.350 -0.000 0.000 0.291 4 T C -0.707 173.857 174.700 -0.225 0.000 0.990 4 T CA -0.601 61.412 62.100 -0.146 0.000 0.976 4 T CB 0.971 69.767 68.868 -0.121 0.000 0.970 4 T HN 0.472 nan 8.240 nan 0.000 0.438 5 V N 1.165 120.900 119.914 -0.298 0.000 3.184 5 V HA 0.824 4.944 4.120 -0.000 0.000 0.308 5 V C -1.250 174.451 176.094 -0.656 0.000 1.243 5 V CA -1.054 61.033 62.300 -0.354 0.000 1.058 5 V CB 1.649 33.402 31.823 -0.115 0.000 1.183 5 V HN 0.900 nan 8.190 nan 0.000 0.471 6 H N -0.082 119.019 119.070 0.052 0.000 2.717 6 H HA 0.739 5.295 4.556 0.001 0.000 0.366 6 H C -1.691 173.741 175.328 0.173 0.000 1.132 6 H CA -0.285 55.810 56.048 0.080 0.000 1.180 6 H CB 2.022 31.807 29.762 0.038 0.000 1.678 6 H HN 0.743 nan 8.280 nan 0.000 0.537 7 F N 3.057 123.053 119.950 0.077 0.000 2.500 7 F HA 0.259 4.786 4.527 -0.000 0.000 0.349 7 F C 0.563 176.395 175.800 0.053 0.000 1.127 7 F CA -0.499 57.530 58.000 0.049 0.000 0.998 7 F CB 0.381 39.392 39.000 0.018 0.000 1.237 7 F HN 0.830 nan 8.300 nan 0.000 0.439 8 Q N 3.286 122.881 119.800 -0.341 0.000 2.235 8 Q HA -0.277 4.063 4.340 -0.000 0.000 0.385 8 Q C 1.095 177.037 176.000 -0.097 0.000 1.368 8 Q CA 2.581 58.217 55.803 -0.279 0.000 0.940 8 Q CB -1.595 26.884 28.738 -0.432 0.000 1.814 8 Q HN 0.988 nan 8.270 nan 0.000 0.872 9 G N -0.446 108.313 108.800 -0.069 0.000 4.238 9 G HA2 0.350 4.310 3.960 -0.000 0.000 0.292 9 G HA3 0.350 4.310 3.960 -0.000 0.000 0.292 9 G C -0.611 174.317 174.900 0.045 0.000 1.036 9 G CA -0.180 44.915 45.100 -0.008 0.000 0.812 9 G HN 0.121 nan 8.290 nan 0.000 0.489 10 N N 1.201 119.956 118.700 0.090 0.000 2.225 10 N HA 0.450 5.190 4.740 -0.000 0.000 0.298 10 N C -2.898 172.694 175.510 0.138 0.000 1.076 10 N CA -1.117 51.994 53.050 0.102 0.000 0.792 10 N CB 3.453 41.992 38.487 0.088 0.000 1.498 10 N HN -0.079 nan 8.380 nan 0.000 0.474 11 P HA 0.135 nan 4.420 nan 0.000 0.271 11 P C -0.702 176.563 177.300 -0.057 0.000 1.233 11 P CA -0.172 62.906 63.100 -0.036 0.000 0.789 11 P CB 0.981 32.674 31.700 -0.011 0.000 0.951 12 V N 1.117 120.945 119.914 -0.143 0.000 2.668 12 V HA 0.228 4.348 4.120 -0.000 0.000 0.304 12 V C -0.015 176.015 176.094 -0.107 0.000 1.071 12 V CA -0.458 61.791 62.300 -0.085 0.000 0.894 12 V CB 2.095 33.882 31.823 -0.061 0.000 1.008 12 V HN 0.489 nan 8.190 nan 0.000 0.425 13 T N 4.371 118.882 114.554 -0.072 0.000 2.817 13 T HA 0.554 4.904 4.350 -0.000 0.000 0.293 13 T C -0.199 174.461 174.700 -0.067 0.000 0.964 13 T CA -0.243 61.816 62.100 -0.068 0.000 1.085 13 T CB 1.315 70.154 68.868 -0.048 0.000 0.921 13 T HN 0.385 nan 8.240 nan 0.000 0.502 14 V N 2.640 122.511 119.914 -0.072 0.000 2.495 14 V HA 0.663 4.783 4.120 -0.000 0.000 0.298 14 V C 0.488 176.543 176.094 -0.065 0.000 1.031 14 V CA -1.298 60.960 62.300 -0.070 0.000 0.871 14 V CB 1.463 33.238 31.823 -0.079 0.000 0.988 14 V HN 1.100 nan 8.190 nan 0.000 0.432 15 A N 4.820 127.603 122.820 -0.062 0.000 2.462 15 A HA 0.552 4.872 4.320 -0.000 0.000 0.243 15 A C 0.777 178.321 177.584 -0.066 0.000 1.076 15 A CA 0.110 52.112 52.037 -0.058 0.000 0.773 15 A CB -0.217 18.752 19.000 -0.052 0.000 1.010 15 A HN 1.094 nan 8.150 nan 0.000 0.493 16 N N -0.257 118.407 118.700 -0.059 0.000 1.476 16 N HA -0.176 4.564 4.740 -0.000 0.000 0.130 16 N C -0.247 175.220 175.510 -0.072 0.000 0.863 16 N CA 1.291 54.302 53.050 -0.065 0.000 0.896 16 N CB -1.219 37.224 38.487 -0.073 0.000 1.018 16 N HN 0.929 nan 8.380 nan 0.000 0.624 17 S N -0.054 115.595 115.700 -0.085 0.000 2.540 17 S HA 0.558 5.028 4.470 -0.000 0.000 0.275 17 S C -0.015 174.517 174.600 -0.112 0.000 1.123 17 S CA -0.707 57.440 58.200 -0.089 0.000 0.907 17 S CB 2.355 65.507 63.200 -0.080 0.000 1.081 17 S HN 0.543 nan 8.310 nan 0.000 0.476 18 I N 2.967 123.470 120.570 -0.111 0.000 2.815 18 I HA 0.125 4.295 4.170 -0.000 0.000 0.291 18 I C -2.284 173.747 176.117 -0.142 0.000 1.209 18 I CA -1.831 59.394 61.300 -0.126 0.000 1.431 18 I CB 0.882 38.811 38.000 -0.118 0.000 1.351 18 I HN 0.341 nan 8.210 nan 0.000 0.585 19 P HA -0.003 nan 4.420 nan 0.000 0.264 19 P C -1.246 175.978 177.300 -0.126 0.000 1.193 19 P CA -0.066 62.926 63.100 -0.180 0.000 0.763 19 P CB 0.368 31.924 31.700 -0.241 0.000 0.810 20 Q N 1.811 121.550 119.800 -0.101 0.000 2.306 20 Q HA 0.487 4.827 4.340 -0.000 0.000 0.241 20 Q C 0.189 176.158 176.000 -0.052 0.000 0.948 20 Q CA -0.585 55.171 55.803 -0.078 0.000 0.886 20 Q CB 0.699 29.400 28.738 -0.061 0.000 1.227 20 Q HN 0.472 nan 8.270 nan 0.000 0.457 21 A N 0.273 123.071 122.820 -0.037 0.000 2.488 21 A HA 0.478 4.798 4.320 -0.000 0.000 0.249 21 A C 1.129 178.717 177.584 0.006 0.000 1.083 21 A CA 0.794 52.833 52.037 0.002 0.000 0.768 21 A CB -0.379 18.640 19.000 0.031 0.000 1.017 21 A HN 0.958 nan 8.150 nan 0.000 0.496 22 G N 1.168 109.977 108.800 0.016 0.000 2.232 22 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.226 22 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.226 22 G C 0.624 175.525 174.900 0.003 0.000 0.996 22 G CA 0.689 45.796 45.100 0.012 0.000 0.626 22 G HN 2.084 nan 8.290 nan 0.000 0.509 23 S N 0.458 116.153 115.700 -0.009 0.000 2.672 23 S HA 0.739 5.209 4.470 -0.000 0.000 0.276 23 S C 0.051 174.644 174.600 -0.011 0.000 1.207 23 S CA -0.614 57.574 58.200 -0.020 0.000 1.002 23 S CB 1.936 65.108 63.200 -0.046 0.000 0.998 23 S HN 0.242 nan 8.310 nan 0.000 0.542 24 K N 1.297 121.690 120.400 -0.012 0.000 2.322 24 K HA 0.440 4.760 4.320 -0.000 0.000 0.283 24 K C 0.234 176.828 176.600 -0.011 0.000 1.042 24 K CA -0.118 56.170 56.287 0.002 0.000 0.958 24 K CB 1.129 33.633 32.500 0.007 0.000 0.984 24 K HN 0.819 nan 8.250 nan 0.000 0.473 25 A N 3.868 126.705 122.820 0.028 0.000 2.440 25 A HA 0.106 4.426 4.320 -0.000 0.000 0.251 25 A C 0.153 177.792 177.584 0.092 0.000 1.089 25 A CA -0.192 51.873 52.037 0.047 0.000 0.779 25 A CB 0.216 19.344 19.000 0.213 0.000 1.022 25 A HN 0.689 nan 8.150 nan 0.000 0.492 26 Q N 0.703 120.547 119.800 0.073 0.000 2.306 26 Q HA 0.364 4.704 4.340 -0.000 0.000 0.241 26 Q C 0.664 176.871 176.000 0.344 0.000 0.948 26 Q CA -0.072 55.828 55.803 0.163 0.000 0.886 26 Q CB 0.858 29.662 28.738 0.110 0.000 1.227 26 Q HN 0.879 nan 8.270 nan 0.000 0.457 27 T N -0.504 114.165 114.554 0.191 0.000 2.903 27 T HA 0.362 4.712 4.350 -0.000 0.000 0.314 27 T C -0.327 174.536 174.700 0.270 0.000 1.078 27 T CA -0.334 61.824 62.100 0.096 0.000 1.114 27 T CB 0.092 68.978 68.868 0.030 0.000 0.987 27 T HN 0.440 nan 8.240 nan 0.000 0.548 28 F N -1.927 118.129 119.950 0.177 0.000 2.654 28 F HA 0.691 5.218 4.527 -0.000 0.000 0.308 28 F C -0.965 174.866 175.800 0.052 0.000 1.108 28 F CA -1.231 56.861 58.000 0.153 0.000 0.957 28 F CB 1.105 40.235 39.000 0.217 0.000 1.309 28 F HN 0.591 nan 8.300 nan 0.000 0.446 29 T N 3.676 118.419 114.554 0.315 0.000 2.807 29 T HA 0.788 5.138 4.350 -0.000 0.000 0.279 29 T C -0.560 174.231 174.700 0.150 0.000 0.993 29 T CA -0.471 61.742 62.100 0.188 0.000 0.970 29 T CB 1.227 70.138 68.868 0.072 0.000 0.950 29 T HN 0.624 nan 8.240 nan 0.000 0.441 30 L N 1.787 123.075 121.223 0.109 0.000 2.250 30 L HA 0.784 5.124 4.340 -0.000 0.000 0.252 30 L C -0.819 176.050 176.870 -0.001 0.000 1.054 30 L CA -1.429 53.393 54.840 -0.030 0.000 0.856 30 L CB 1.823 43.777 42.059 -0.176 0.000 1.443 30 L HN 0.271 nan 8.230 nan 0.000 0.427 31 V N 0.658 120.569 119.914 -0.005 0.000 2.417 31 V HA 0.642 4.761 4.120 -0.000 0.000 0.291 31 V C 0.354 176.472 176.094 0.041 0.000 1.024 31 V CA -0.567 61.757 62.300 0.041 0.000 0.861 31 V CB 1.307 33.205 31.823 0.125 0.000 0.985 31 V HN 0.848 nan 8.190 nan 0.000 0.436 32 A N 4.614 127.457 122.820 0.038 0.000 2.249 32 A HA 0.429 4.749 4.320 -0.000 0.000 0.281 32 A C 1.335 178.921 177.584 0.002 0.000 1.127 32 A CA -0.173 51.883 52.037 0.032 0.000 0.833 32 A CB 0.329 19.356 19.000 0.045 0.000 1.140 32 A HN 0.962 nan 8.150 nan 0.000 0.502 33 K N -0.303 120.100 120.400 0.004 0.000 2.362 33 K HA -0.131 4.189 4.320 -0.000 0.000 0.200 33 K C 0.081 176.680 176.600 -0.002 0.000 1.046 33 K CA 1.675 57.952 56.287 -0.017 0.000 0.952 33 K CB -0.116 32.391 32.500 0.012 0.000 0.753 33 K HN 0.680 nan 8.250 nan 0.000 0.466 34 D N 1.536 121.947 120.400 0.018 0.000 2.342 34 D HA -0.006 4.633 4.640 -0.000 0.000 0.221 34 D C 0.859 177.183 176.300 0.040 0.000 1.101 34 D CA -0.175 53.847 54.000 0.037 0.000 0.837 34 D CB -0.192 40.630 40.800 0.036 0.000 0.938 34 D HN 0.371 nan 8.370 nan 0.000 0.508 35 L N -0.521 120.716 121.223 0.023 0.000 4.937 35 L HA -0.236 4.104 4.340 -0.000 0.000 0.422 35 L C 0.461 177.363 176.870 0.053 0.000 1.059 35 L CA 0.616 55.485 54.840 0.049 0.000 1.111 35 L CB -2.572 39.536 42.059 0.081 0.000 2.033 35 L HN 0.260 nan 8.230 nan 0.000 0.708 36 S N -0.607 115.115 115.700 0.036 0.000 2.603 36 S HA 0.439 4.909 4.470 -0.000 0.000 0.268 36 S C 0.082 174.693 174.600 0.019 0.000 1.317 36 S CA -0.803 57.411 58.200 0.024 0.000 1.012 36 S CB 1.630 64.839 63.200 0.014 0.000 0.926 36 S HN 0.137 nan 8.310 nan 0.000 0.539 37 D N 0.933 121.337 120.400 0.007 0.000 2.264 37 D HA 0.499 5.139 4.640 -0.000 0.000 0.250 37 D C -0.601 175.699 176.300 -0.001 0.000 1.113 37 D CA -0.197 53.804 54.000 0.001 0.000 0.871 37 D CB 1.540 42.335 40.800 -0.009 0.000 1.167 37 D HN 0.354 nan 8.370 nan 0.000 0.447 38 V N 1.844 121.770 119.914 0.020 0.000 2.604 38 V HA 0.475 4.595 4.120 -0.000 0.000 0.305 38 V C 0.461 176.576 176.094 0.034 0.000 1.043 38 V CA -0.699 61.610 62.300 0.015 0.000 0.888 38 V CB 2.089 33.959 31.823 0.078 0.000 0.995 38 V HN 0.728 nan 8.190 nan 0.000 0.429 39 T N 1.400 115.919 114.554 -0.058 0.000 2.950 39 T HA 0.485 4.835 4.350 -0.000 0.000 0.288 39 T C 0.787 175.349 174.700 -0.230 0.000 1.035 39 T CA -0.561 61.458 62.100 -0.135 0.000 1.028 39 T CB 1.564 70.345 68.868 -0.145 0.000 1.109 39 T HN 0.347 nan 8.240 nan 0.000 0.514 40 L N 2.037 122.875 121.223 -0.642 0.000 2.079 40 L HA 0.161 4.501 4.340 -0.000 0.000 0.210 40 L C 2.531 179.315 176.870 -0.143 0.000 1.081 40 L CA 2.536 57.078 54.840 -0.496 0.000 0.752 40 L CB -1.434 40.100 42.059 -0.876 0.000 0.896 40 L HN 1.000 nan 8.230 nan 0.000 0.433 41 G N -1.292 107.394 108.800 -0.191 0.000 2.499 41 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.221 41 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.221 41 G C 1.510 176.304 174.900 -0.178 0.000 1.109 41 G CA 0.848 45.869 45.100 -0.133 0.000 0.749 41 G HN 0.593 nan 8.290 nan 0.000 0.568 42 Q N -0.875 118.730 119.800 -0.324 0.000 2.291 42 Q HA 0.007 4.347 4.340 -0.000 0.000 0.205 42 Q C 0.816 176.405 176.000 -0.686 0.000 0.970 42 Q CA 0.681 56.145 55.803 -0.565 0.000 0.876 42 Q CB -0.084 28.135 28.738 -0.866 0.000 0.935 42 Q HN 0.530 nan 8.270 nan 0.000 0.455 43 F N -0.010 119.921 119.950 -0.031 0.000 2.684 43 F HA 0.407 4.934 4.527 0.001 0.000 0.298 43 F C 0.401 176.199 175.800 -0.004 0.000 1.120 43 F CA -0.606 57.391 58.000 -0.006 0.000 1.332 43 F CB -0.166 38.844 39.000 0.016 0.000 0.986 43 F HN -0.061 nan 8.300 nan 0.000 0.524 44 A N 0.218 123.069 122.820 0.051 0.000 2.546 44 A HA 0.425 4.745 4.320 -0.000 0.000 0.243 44 A C 1.565 179.180 177.584 0.052 0.000 1.063 44 A CA 0.905 52.967 52.037 0.042 0.000 0.757 44 A CB -0.551 18.446 19.000 -0.004 0.000 0.991 44 A HN 1.044 nan 8.150 nan 0.000 0.503 45 G N 1.773 110.607 108.800 0.057 0.000 2.195 45 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 45 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 45 G C 0.305 175.241 174.900 0.060 0.000 0.984 45 G CA 0.638 45.767 45.100 0.048 0.000 0.633 45 G HN 0.835 nan 8.290 nan 0.000 0.525 46 K N -0.111 120.342 120.400 0.088 0.000 2.168 46 K HA 0.689 5.009 4.320 -0.000 0.000 0.239 46 K C 0.141 176.790 176.600 0.082 0.000 0.999 46 K CA -0.979 55.361 56.287 0.089 0.000 0.900 46 K CB 1.036 33.611 32.500 0.125 0.000 1.111 46 K HN 0.075 nan 8.250 nan 0.000 0.452 47 R N 1.173 121.710 120.500 0.062 0.000 2.410 47 R HA 0.213 4.553 4.340 -0.000 0.000 0.288 47 R C -0.811 175.515 176.300 0.044 0.000 1.051 47 R CA -0.268 55.867 56.100 0.059 0.000 1.021 47 R CB 0.582 30.911 30.300 0.048 0.000 1.032 47 R HN 0.351 nan 8.270 nan 0.000 0.481 48 K N 0.615 121.048 120.400 0.055 0.000 2.371 48 K HA 0.513 4.833 4.320 -0.000 0.000 0.251 48 K C -1.266 175.374 176.600 0.067 0.000 0.934 48 K CA -0.729 55.569 56.287 0.017 0.000 0.798 48 K CB 2.213 34.723 32.500 0.015 0.000 1.204 48 K HN 0.160 nan 8.250 nan 0.000 0.427 49 V N 3.515 123.462 119.914 0.055 0.000 2.350 49 V HA 0.301 4.421 4.120 -0.000 0.000 0.285 49 V C -0.950 175.212 176.094 0.113 0.000 1.014 49 V CA -0.901 61.479 62.300 0.134 0.000 0.831 49 V CB 0.806 32.744 31.823 0.192 0.000 1.000 49 V HN 0.516 nan 8.190 nan 0.000 0.433 50 L N 4.660 125.954 121.223 0.119 0.000 2.283 50 L HA 0.413 4.753 4.340 -0.000 0.000 0.287 50 L C 0.365 177.280 176.870 0.075 0.000 1.073 50 L CA 0.294 55.176 54.840 0.070 0.000 0.822 50 L CB 0.312 42.416 42.059 0.075 0.000 1.186 50 L HN 0.535 nan 8.230 nan 0.000 0.436 51 N N 4.414 123.158 118.700 0.073 0.000 2.546 51 N HA 0.411 5.150 4.740 -0.000 0.000 0.238 51 N C -0.941 174.454 175.510 -0.192 0.000 0.984 51 N CA -0.246 52.783 53.050 -0.035 0.000 0.935 51 N CB 0.497 39.083 38.487 0.165 0.000 1.122 51 N HN 0.401 nan 8.380 nan 0.000 0.510 52 I N 3.735 124.114 120.570 -0.318 0.000 2.336 52 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 52 I C -0.506 175.383 176.117 -0.381 0.000 0.991 52 I CA -0.528 60.655 61.300 -0.194 0.000 1.227 52 I CB 0.586 38.556 38.000 -0.050 0.000 1.366 52 I HN 0.260 nan 8.210 nan 0.000 0.466 53 F N 6.460 126.391 119.950 -0.031 0.000 2.561 53 F HA 0.457 4.984 4.527 0.001 0.000 0.321 53 F C -1.801 173.955 175.800 -0.074 0.000 1.065 53 F CA -1.824 56.141 58.000 -0.058 0.000 0.934 53 F CB 1.245 40.188 39.000 -0.095 0.000 1.215 53 F HN 0.244 nan 8.300 nan 0.000 0.471 54 P HA -0.018 nan 4.420 nan 0.000 0.217 54 P C -0.330 176.962 177.300 -0.013 0.000 1.154 54 P CA 0.945 64.045 63.100 -0.001 0.000 0.841 54 P CB 0.435 32.086 31.700 -0.082 0.000 0.788 55 S N -2.149 113.544 115.700 -0.013 0.000 2.535 55 S HA 0.326 4.796 4.470 -0.000 0.000 0.272 55 S C 0.071 174.536 174.600 -0.225 0.000 1.149 55 S CA -0.510 57.631 58.200 -0.098 0.000 0.888 55 S CB 0.470 63.614 63.200 -0.094 0.000 1.110 55 S HN -0.241 nan 8.310 nan 0.000 0.463 56 I N 2.719 123.041 120.570 -0.414 0.000 3.291 56 I HA 0.210 4.380 4.170 -0.000 0.000 0.279 56 I C 1.149 176.905 176.117 -0.602 0.000 1.294 56 I CA 1.000 61.795 61.300 -0.842 0.000 1.428 56 I CB 0.022 37.409 38.000 -1.021 0.000 1.070 56 I HN 0.618 nan 8.210 nan 0.000 0.478 57 D N -0.858 119.377 120.400 -0.276 0.000 2.407 57 D HA 0.145 4.785 4.640 -0.000 0.000 0.208 57 D C 0.365 176.634 176.300 -0.050 0.000 1.083 57 D CA 0.452 54.381 54.000 -0.119 0.000 0.844 57 D CB 0.690 41.446 40.800 -0.074 0.000 0.967 57 D HN 0.136 nan 8.370 nan 0.000 0.506 58 T N -2.027 112.493 114.554 -0.057 0.000 2.982 58 T HA 0.439 4.789 4.350 -0.000 0.000 0.321 58 T C 0.233 174.952 174.700 0.031 0.000 1.229 58 T CA 0.156 62.259 62.100 0.005 0.000 1.044 58 T CB 1.331 70.209 68.868 0.017 0.000 1.184 58 T HN 0.055 nan 8.240 nan 0.000 0.477 59 G N 1.706 110.549 108.800 0.072 0.000 2.305 59 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.287 59 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.287 59 G C 0.055 175.020 174.900 0.108 0.000 1.036 59 G CA 0.614 45.778 45.100 0.106 0.000 0.887 59 G HN 1.316 nan 8.290 nan 0.000 0.505 60 V N -0.897 119.073 119.914 0.093 0.000 2.971 60 V HA 0.702 4.822 4.120 -0.000 0.000 0.309 60 V C -0.141 176.056 176.094 0.172 0.000 1.130 60 V CA -0.474 61.906 62.300 0.132 0.000 0.964 60 V CB 2.141 33.989 31.823 0.042 0.000 1.029 60 V HN 0.954 nan 8.190 nan 0.000 0.427 61 C N 5.937 125.358 119.300 0.202 0.000 2.264 61 C HA 0.769 5.228 4.460 -0.000 0.000 0.324 61 C C 1.648 176.757 174.990 0.200 0.000 1.267 61 C CA 0.063 59.186 59.018 0.176 0.000 1.618 61 C CB 0.281 28.102 27.740 0.134 0.000 2.278 61 C HN 1.203 nan 8.230 nan 0.000 0.499 62 A N 4.607 127.509 122.820 0.137 0.000 1.902 62 A HA 0.048 4.367 4.320 -0.000 0.000 0.217 62 A C 2.279 179.825 177.584 -0.063 0.000 1.181 62 A CA 2.087 54.070 52.037 -0.089 0.000 0.623 62 A CB -0.733 18.022 19.000 -0.409 0.000 0.818 62 A HN 1.421 nan 8.150 nan 0.000 0.443 63 A N -0.516 122.296 122.820 -0.014 0.000 1.972 63 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 63 A C 2.402 180.021 177.584 0.058 0.000 1.169 63 A CA 2.006 54.045 52.037 0.003 0.000 0.635 63 A CB -0.676 18.329 19.000 0.009 0.000 0.810 63 A HN 0.473 nan 8.150 nan 0.000 0.446 64 S N -0.455 115.311 115.700 0.110 0.000 2.371 64 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 64 S C 1.839 176.561 174.600 0.202 0.000 1.029 64 S CA 1.245 59.542 58.200 0.162 0.000 0.978 64 S CB -0.440 62.879 63.200 0.198 0.000 0.833 64 S HN 0.321 nan 8.310 nan 0.000 0.466 65 V N 1.994 122.053 119.914 0.243 0.000 2.407 65 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 65 V C 2.486 178.696 176.094 0.194 0.000 1.055 65 V CA 1.633 64.118 62.300 0.307 0.000 1.049 65 V CB -0.604 31.473 31.823 0.424 0.000 0.662 65 V HN 0.331 nan 8.190 nan 0.000 0.455 66 R N -0.137 120.413 120.500 0.084 0.000 2.081 66 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 66 R C 2.432 178.737 176.300 0.008 0.000 1.131 66 R CA 1.405 57.514 56.100 0.014 0.000 0.960 66 R CB -0.248 30.026 30.300 -0.043 0.000 0.856 66 R HN 0.485 nan 8.270 nan 0.000 0.436 67 K N -0.354 120.068 120.400 0.036 0.000 2.063 67 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 67 K C 1.927 178.527 176.600 0.000 0.000 1.048 67 K CA 1.493 57.795 56.287 0.025 0.000 0.928 67 K CB -0.303 32.234 32.500 0.062 0.000 0.713 67 K HN 0.119 nan 8.250 nan 0.000 0.442 68 F N 3.076 122.929 119.950 -0.162 0.000 2.102 68 F HA -0.192 4.336 4.527 0.000 0.000 0.298 68 F C 1.777 177.454 175.800 -0.205 0.000 1.105 68 F CA 1.450 59.256 58.000 -0.323 0.000 1.239 68 F CB -0.416 38.093 39.000 -0.819 0.000 0.991 68 F HN 0.006 nan 8.300 nan 0.000 0.474 69 N N 0.542 119.065 118.700 -0.296 0.000 2.137 69 N HA -0.242 4.498 4.740 -0.000 0.000 0.190 69 N C 1.811 177.141 175.510 -0.300 0.000 1.017 69 N CA 1.567 54.425 53.050 -0.319 0.000 0.859 69 N CB -0.655 37.785 38.487 -0.078 0.000 1.002 69 N HN 0.477 nan 8.380 nan 0.000 0.428 70 Q N 0.919 120.594 119.800 -0.207 0.000 2.049 70 Q HA 0.071 4.410 4.340 -0.000 0.000 0.198 70 Q C 2.013 177.905 176.000 -0.180 0.000 0.971 70 Q CA 1.124 56.837 55.803 -0.150 0.000 0.833 70 Q CB -0.436 28.248 28.738 -0.091 0.000 0.896 70 Q HN 0.365 nan 8.270 nan 0.000 0.434 71 L N 0.010 121.105 121.223 -0.213 0.000 2.127 71 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 71 L C 2.385 179.101 176.870 -0.256 0.000 1.089 71 L CA 1.145 55.869 54.840 -0.193 0.000 0.757 71 L CB -0.708 41.264 42.059 -0.144 0.000 0.899 71 L HN 0.363 nan 8.230 nan 0.000 0.434 72 A N -0.066 122.486 122.820 -0.447 0.000 1.930 72 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 72 A C 2.371 179.814 177.584 -0.236 0.000 1.176 72 A CA 1.650 53.437 52.037 -0.418 0.000 0.632 72 A CB -0.702 17.849 19.000 -0.749 0.000 0.819 72 A HN 0.476 nan 8.150 nan 0.000 0.445 73 T N -0.646 113.778 114.554 -0.217 0.000 3.055 73 T HA -0.045 4.305 4.350 -0.000 0.000 0.265 73 T C 1.282 175.927 174.700 -0.091 0.000 1.111 73 T CA 1.059 63.082 62.100 -0.129 0.000 1.118 73 T CB -0.410 68.393 68.868 -0.108 0.000 0.909 73 T HN 0.755 nan 8.240 nan 0.000 0.501 74 E N 0.850 120.992 120.200 -0.097 0.000 2.502 74 E HA 0.171 4.521 4.350 -0.000 0.000 0.194 74 E C 0.255 176.823 176.600 -0.053 0.000 1.062 74 E CA -0.101 56.260 56.400 -0.065 0.000 0.867 74 E CB -0.373 29.291 29.700 -0.060 0.000 0.888 74 E HN 0.530 nan 8.360 nan 0.000 0.510 75 I N 2.608 123.141 120.570 -0.062 0.000 2.395 75 I HA 0.048 4.218 4.170 -0.000 0.000 0.289 75 I C 0.522 176.621 176.117 -0.030 0.000 1.023 75 I CA -0.652 60.622 61.300 -0.042 0.000 1.350 75 I CB 0.800 38.773 38.000 -0.045 0.000 1.409 75 I HN -0.027 nan 8.210 nan 0.000 0.507 76 D N 5.580 125.970 120.400 -0.017 0.000 2.571 76 D HA -0.142 4.498 4.640 -0.000 0.000 0.231 76 D C 0.696 176.995 176.300 -0.001 0.000 1.133 76 D CA 0.985 54.980 54.000 -0.008 0.000 0.862 76 D CB 0.267 41.065 40.800 -0.003 0.000 1.179 76 D HN 0.611 nan 8.370 nan 0.000 0.474 77 N N 1.287 119.990 118.700 0.005 0.000 2.725 77 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 77 N C -1.445 174.076 175.510 0.019 0.000 1.031 77 N CA 0.919 53.980 53.050 0.018 0.000 0.720 77 N CB -0.734 37.766 38.487 0.021 0.000 0.930 77 N HN 0.257 nan 8.380 nan 0.000 0.543 78 T N -0.600 113.956 114.554 0.004 0.000 2.876 78 T HA 0.706 5.056 4.350 -0.000 0.000 0.289 78 T C -0.208 174.480 174.700 -0.019 0.000 1.014 78 T CA -0.215 61.880 62.100 -0.007 0.000 0.986 78 T CB 2.095 70.944 68.868 -0.032 0.000 1.021 78 T HN 0.387 nan 8.240 nan 0.000 0.458 79 V N -0.073 119.817 119.914 -0.039 0.000 2.735 79 V HA 0.867 4.986 4.120 -0.000 0.000 0.310 79 V C -0.574 175.451 176.094 -0.115 0.000 1.061 79 V CA -0.954 61.295 62.300 -0.085 0.000 0.913 79 V CB 1.707 33.440 31.823 -0.151 0.000 1.005 79 V HN 0.628 nan 8.190 nan 0.000 0.428 80 V N 5.157 125.011 119.914 -0.101 0.000 2.394 80 V HA 0.454 4.574 4.120 -0.000 0.000 0.282 80 V C -0.038 176.009 176.094 -0.078 0.000 1.031 80 V CA -0.398 61.869 62.300 -0.055 0.000 0.881 80 V CB 1.370 33.181 31.823 -0.021 0.000 0.982 80 V HN 0.770 nan 8.190 nan 0.000 0.451 81 L N 4.323 125.501 121.223 -0.075 0.000 2.276 81 L HA 0.466 4.806 4.340 -0.000 0.000 0.286 81 L C 0.291 177.172 176.870 0.017 0.000 1.024 81 L CA -0.031 54.753 54.840 -0.093 0.000 0.826 81 L CB 1.625 43.580 42.059 -0.174 0.000 1.211 81 L HN 0.630 nan 8.230 nan 0.000 0.422 82 S N 5.452 121.193 115.700 0.068 0.000 2.423 82 S HA 0.609 5.079 4.470 -0.000 0.000 0.317 82 S C -0.478 174.191 174.600 0.115 0.000 1.065 82 S CA -0.444 57.868 58.200 0.187 0.000 1.111 82 S CB -0.050 63.282 63.200 0.220 0.000 0.968 82 S HN 0.451 nan 8.310 nan 0.000 0.474 83 I N 4.468 125.116 120.570 0.128 0.000 2.433 83 I HA 0.543 4.713 4.170 -0.000 0.000 0.292 83 I C 0.013 176.187 176.117 0.095 0.000 1.001 83 I CA -0.303 60.995 61.300 -0.004 0.000 1.119 83 I CB 2.114 40.007 38.000 -0.178 0.000 1.289 83 I HN 0.745 nan 8.210 nan 0.000 0.438 84 S N 3.749 119.466 115.700 0.029 0.000 2.672 84 S HA 0.646 5.116 4.470 -0.000 0.000 0.271 84 S C 0.025 174.638 174.600 0.022 0.000 1.171 84 S CA -0.206 58.021 58.200 0.046 0.000 0.817 84 S CB 1.516 64.728 63.200 0.019 0.000 1.150 84 S HN 0.618 nan 8.310 nan 0.000 0.478 85 A N 0.107 122.943 122.820 0.027 0.000 2.251 85 A HA 0.267 4.586 4.320 -0.000 0.000 0.209 85 A C 0.338 177.932 177.584 0.016 0.000 1.187 85 A CA -0.009 52.053 52.037 0.042 0.000 0.823 85 A CB -0.803 18.220 19.000 0.038 0.000 0.846 85 A HN 0.764 nan 8.150 nan 0.000 0.486 86 D N 0.537 120.918 120.400 -0.032 0.000 2.423 86 D HA 0.183 4.823 4.640 -0.000 0.000 0.238 86 D C 0.161 176.401 176.300 -0.101 0.000 1.142 86 D CA 0.232 54.190 54.000 -0.070 0.000 0.884 86 D CB 0.857 41.592 40.800 -0.108 0.000 1.199 86 D HN 0.225 nan 8.370 nan 0.000 0.438 87 L N 2.551 123.671 121.223 -0.172 0.000 2.482 87 L HA 0.005 4.345 4.340 -0.000 0.000 0.273 87 L C -1.197 175.451 176.870 -0.369 0.000 1.228 87 L CA -1.286 53.321 54.840 -0.389 0.000 0.827 87 L CB -0.041 41.790 42.059 -0.380 0.000 1.099 87 L HN 0.167 nan 8.230 nan 0.000 0.494 88 P HA -0.117 nan 4.420 nan 0.000 0.220 88 P C 1.295 178.390 177.300 -0.340 0.000 1.148 88 P CA 1.362 64.215 63.100 -0.412 0.000 0.803 88 P CB 0.128 31.557 31.700 -0.451 0.000 0.782 89 F N 0.117 120.009 119.950 -0.097 0.000 2.134 89 F HA -0.133 4.394 4.527 0.000 0.000 0.299 89 F C 2.445 178.219 175.800 -0.043 0.000 1.097 89 F CA 1.023 58.984 58.000 -0.064 0.000 1.264 89 F CB -1.559 37.394 39.000 -0.077 0.000 1.001 89 F HN -0.107 nan 8.300 nan 0.000 0.479 90 A N 0.000 122.865 122.820 0.075 0.000 1.929 90 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 90 A C 2.168 179.766 177.584 0.024 0.000 1.176 90 A CA 1.276 53.336 52.037 0.039 0.000 0.628 90 A CB -0.738 18.256 19.000 -0.011 0.000 0.816 90 A HN 0.454 nan 8.150 nan 0.000 0.444 91 Q N -0.196 119.591 119.800 -0.021 0.000 2.124 91 Q HA -0.106 4.233 4.340 -0.000 0.000 0.202 91 Q C 2.295 178.346 176.000 0.086 0.000 0.977 91 Q CA 1.690 57.494 55.803 0.003 0.000 0.850 91 Q CB -0.191 28.523 28.738 -0.040 0.000 0.901 91 Q HN 0.626 nan 8.270 nan 0.000 0.429 92 S N 0.444 116.179 115.700 0.059 0.000 2.406 92 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 92 S C 1.759 176.405 174.600 0.077 0.000 1.020 92 S CA 0.709 58.949 58.200 0.067 0.000 0.965 92 S CB -0.075 63.163 63.200 0.063 0.000 0.798 92 S HN 0.306 nan 8.310 nan 0.000 0.488 93 R N 0.018 120.575 120.500 0.094 0.000 2.153 93 R HA 0.002 4.342 4.340 -0.000 0.000 0.218 93 R C 1.989 178.356 176.300 0.111 0.000 1.072 93 R CA 0.767 56.917 56.100 0.083 0.000 0.990 93 R CB -0.318 30.029 30.300 0.080 0.000 0.889 93 R HN 0.402 nan 8.270 nan 0.000 0.452 94 F N 0.692 120.623 119.950 -0.033 0.000 2.146 94 F HA -0.030 4.497 4.527 -0.001 0.000 0.298 94 F C 1.744 177.519 175.800 -0.043 0.000 1.096 94 F CA 1.528 59.497 58.000 -0.052 0.000 1.275 94 F CB -0.058 38.887 39.000 -0.092 0.000 1.008 94 F HN -0.089 nan 8.300 nan 0.000 0.480 95 S N 0.007 115.690 115.700 -0.029 0.000 2.540 95 S HA 0.364 4.834 4.470 -0.000 0.000 0.218 95 S C 0.745 175.287 174.600 -0.096 0.000 0.977 95 S CA 0.323 58.435 58.200 -0.147 0.000 0.918 95 S CB -0.717 62.475 63.200 -0.013 0.000 0.806 95 S HN 0.835 nan 8.310 nan 0.000 0.496 96 G N 1.485 110.253 108.800 -0.054 0.000 2.740 96 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.250 96 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.250 96 G C 0.684 175.570 174.900 -0.023 0.000 1.358 96 G CA -0.337 44.740 45.100 -0.038 0.000 0.897 96 G HN 0.650 nan 8.290 nan 0.000 0.567 97 A N -1.096 121.713 122.820 -0.018 0.000 2.239 97 A HA 0.298 4.618 4.320 -0.000 0.000 0.209 97 A C 1.638 179.213 177.584 -0.016 0.000 1.171 97 A CA 2.003 54.034 52.037 -0.010 0.000 0.768 97 A CB -0.085 18.911 19.000 -0.008 0.000 0.790 97 A HN 0.531 nan 8.150 nan 0.000 0.478 98 E N 0.210 120.393 120.200 -0.028 0.000 2.569 98 E HA 0.139 4.489 4.350 -0.000 0.000 0.205 98 E C 0.733 177.312 176.600 -0.035 0.000 1.006 98 E CA -0.056 56.325 56.400 -0.031 0.000 0.985 98 E CB 0.082 29.758 29.700 -0.039 0.000 1.060 98 E HN 0.469 nan 8.360 nan 0.000 0.460 99 G N 1.686 110.469 108.800 -0.028 0.000 2.115 99 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.244 99 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.244 99 G C 0.498 175.389 174.900 -0.016 0.000 1.105 99 G CA 0.092 45.181 45.100 -0.019 0.000 0.893 99 G HN 0.157 nan 8.290 nan 0.000 0.443 100 L N 1.989 123.200 121.223 -0.021 0.000 2.476 100 L HA 0.056 4.396 4.340 -0.000 0.000 0.264 100 L C 1.284 178.147 176.870 -0.011 0.000 1.224 100 L CA -0.741 54.086 54.840 -0.023 0.000 0.821 100 L CB 0.183 42.220 42.059 -0.036 0.000 1.101 100 L HN 0.469 nan 8.230 nan 0.000 0.488 101 N N 1.380 120.072 118.700 -0.012 0.000 2.454 101 N HA -0.066 4.674 4.740 -0.000 0.000 0.260 101 N C 0.143 175.650 175.510 -0.005 0.000 1.218 101 N CA 0.635 53.683 53.050 -0.003 0.000 0.904 101 N CB -0.054 38.430 38.487 -0.006 0.000 1.065 101 N HN 0.630 nan 8.380 nan 0.000 0.462 102 N N -0.330 118.378 118.700 0.014 0.000 2.829 102 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 102 N C -1.259 174.244 175.510 -0.012 0.000 1.090 102 N CA 0.109 53.167 53.050 0.013 0.000 0.781 102 N CB -0.781 37.706 38.487 -0.000 0.000 1.124 102 N HN 0.132 nan 8.380 nan 0.000 0.559 103 V N 1.601 121.514 119.914 -0.002 0.000 2.334 103 V HA 0.482 4.602 4.120 -0.000 0.000 0.281 103 V C -0.017 176.093 176.094 0.027 0.000 1.016 103 V CA -0.508 61.794 62.300 0.003 0.000 0.832 103 V CB 1.051 32.880 31.823 0.010 0.000 0.999 103 V HN 0.080 nan 8.190 nan 0.000 0.439 104 I N 3.319 123.900 120.570 0.018 0.000 2.339 104 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 104 I C 0.781 176.924 176.117 0.042 0.000 0.994 104 I CA 0.003 61.335 61.300 0.053 0.000 1.191 104 I CB 1.610 39.678 38.000 0.113 0.000 1.343 104 I HN 0.422 nan 8.210 nan 0.000 0.458 105 T N 7.481 122.066 114.554 0.052 0.000 2.902 105 T HA 0.466 4.816 4.350 -0.000 0.000 0.301 105 T C -0.214 174.498 174.700 0.020 0.000 1.012 105 T CA 0.346 62.468 62.100 0.036 0.000 1.151 105 T CB -0.119 68.769 68.868 0.033 0.000 0.946 105 T HN 0.306 nan 8.240 nan 0.000 0.542 106 L N 3.027 124.242 121.223 -0.014 0.000 2.470 106 L HA 0.471 4.811 4.340 -0.000 0.000 0.268 106 L C -0.138 176.688 176.870 -0.073 0.000 0.964 106 L CA -0.764 54.048 54.840 -0.047 0.000 0.839 106 L CB 2.229 44.232 42.059 -0.094 0.000 1.276 106 L HN 0.520 nan 8.230 nan 0.000 0.403 107 S N -0.016 115.668 115.700 -0.025 0.000 2.509 107 S HA 0.446 4.916 4.470 -0.000 0.000 0.297 107 S C 0.713 175.334 174.600 0.035 0.000 1.118 107 S CA -0.092 58.132 58.200 0.039 0.000 1.074 107 S CB 1.478 64.766 63.200 0.146 0.000 1.038 107 S HN 0.738 nan 8.310 nan 0.000 0.498 108 T N 1.882 116.464 114.554 0.048 0.000 3.105 108 T HA 0.119 4.469 4.350 -0.000 0.000 0.253 108 T C 1.353 176.081 174.700 0.046 0.000 1.047 108 T CA 0.001 62.111 62.100 0.017 0.000 0.944 108 T CB -0.780 68.126 68.868 0.065 0.000 1.016 108 T HN 0.699 nan 8.240 nan 0.000 0.544 109 F N 2.689 122.618 119.950 -0.036 0.000 2.269 109 F HA 0.122 4.649 4.527 -0.000 0.000 0.301 109 F C 1.832 177.628 175.800 -0.007 0.000 1.082 109 F CA 0.628 58.615 58.000 -0.022 0.000 1.360 109 F CB -0.315 38.664 39.000 -0.034 0.000 1.041 109 F HN 0.245 nan 8.300 nan 0.000 0.512 110 R N 0.039 120.041 120.500 -0.830 0.000 2.629 110 R HA 0.315 4.655 4.340 -0.000 0.000 0.386 110 R C -0.574 175.546 176.300 -0.301 0.000 1.071 110 R CA -0.265 55.474 56.100 -0.603 0.000 1.104 110 R CB -0.548 29.225 30.300 -0.877 0.000 1.370 110 R HN 0.156 nan 8.270 nan 0.000 0.574 111 N N 0.858 119.450 118.700 -0.179 0.000 2.646 111 N HA 0.136 4.876 4.740 -0.000 0.000 0.303 111 N C 0.146 175.677 175.510 0.036 0.000 1.921 111 N CA 0.129 53.148 53.050 -0.051 0.000 0.872 111 N CB 1.735 40.204 38.487 -0.030 0.000 1.327 111 N HN 0.280 nan 8.380 nan 0.000 0.492 112 A N 1.013 123.845 122.820 0.019 0.000 2.084 112 A HA -0.210 4.110 4.320 -0.000 0.000 0.221 112 A C 2.102 179.720 177.584 0.056 0.000 1.161 112 A CA 1.338 53.401 52.037 0.043 0.000 0.653 112 A CB -0.130 18.881 19.000 0.020 0.000 0.802 112 A HN 0.470 nan 8.150 nan 0.000 0.457 113 E N -0.568 119.672 120.200 0.067 0.000 2.204 113 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 113 E C 1.741 178.399 176.600 0.096 0.000 0.989 113 E CA 1.229 57.669 56.400 0.067 0.000 0.824 113 E CB -0.807 28.935 29.700 0.071 0.000 0.756 113 E HN 0.597 nan 8.360 nan 0.000 0.477 114 F N 2.411 122.373 119.950 0.020 0.000 2.091 114 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 114 F C 2.134 177.947 175.800 0.022 0.000 1.103 114 F CA 1.576 59.577 58.000 0.001 0.000 1.228 114 F CB -0.392 38.505 39.000 -0.172 0.000 0.984 114 F HN -0.065 nan 8.300 nan 0.000 0.477 115 L N -0.038 121.035 121.223 -0.250 0.000 2.083 115 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 115 L C 2.622 179.358 176.870 -0.223 0.000 1.083 115 L CA 1.055 55.717 54.840 -0.297 0.000 0.752 115 L CB -0.884 41.139 42.059 -0.060 0.000 0.899 115 L HN 0.233 nan 8.230 nan 0.000 0.433 116 Q N 0.003 119.728 119.800 -0.126 0.000 2.049 116 Q HA -0.102 4.238 4.340 -0.000 0.000 0.198 116 Q C 2.510 178.451 176.000 -0.098 0.000 0.971 116 Q CA 1.641 57.392 55.803 -0.087 0.000 0.833 116 Q CB -0.382 28.331 28.738 -0.042 0.000 0.896 116 Q HN 0.526 nan 8.270 nan 0.000 0.434 117 A N -0.107 122.668 122.820 -0.075 0.000 1.933 117 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 117 A C 1.383 178.873 177.584 -0.157 0.000 1.175 117 A CA 1.097 53.108 52.037 -0.043 0.000 0.628 117 A CB -0.606 18.467 19.000 0.122 0.000 0.814 117 A HN 0.379 nan 8.150 nan 0.000 0.444 118 Y N -0.819 119.243 120.300 -0.397 0.000 2.468 118 Y HA 0.350 4.900 4.550 -0.000 0.000 0.268 118 Y C 1.620 177.347 175.900 -0.289 0.000 1.177 118 Y CA 0.237 58.100 58.100 -0.395 0.000 1.265 118 Y CB 0.239 38.259 38.460 -0.733 0.000 1.103 118 Y HN 0.439 nan 8.280 nan 0.000 0.522 119 G N 0.933 109.642 108.800 -0.152 0.000 2.249 119 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.273 119 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.273 119 G C 0.374 175.206 174.900 -0.113 0.000 1.036 119 G CA 0.719 45.745 45.100 -0.124 0.000 0.824 119 G HN 0.605 nan 8.290 nan 0.000 0.504 120 V N -4.205 115.631 119.914 -0.129 0.000 3.166 120 V HA 0.808 4.928 4.120 -0.000 0.000 0.332 120 V C 0.865 176.905 176.094 -0.091 0.000 1.434 120 V CA 0.329 62.565 62.300 -0.107 0.000 1.121 120 V CB 0.291 32.051 31.823 -0.104 0.000 1.062 120 V HN 1.584 nan 8.190 nan 0.000 0.489 121 A N 1.203 123.970 122.820 -0.087 0.000 2.276 121 A HA 0.767 5.087 4.320 -0.000 0.000 0.300 121 A C -0.123 177.426 177.584 -0.058 0.000 1.235 121 A CA -0.386 51.613 52.037 -0.064 0.000 0.867 121 A CB 0.092 19.057 19.000 -0.057 0.000 1.137 121 A HN 0.503 nan 8.150 nan 0.000 0.527 122 I N 2.515 123.051 120.570 -0.055 0.000 2.533 122 I HA 0.164 4.334 4.170 -0.000 0.000 0.284 122 I C 1.311 177.401 176.117 -0.045 0.000 1.109 122 I CA 0.264 61.529 61.300 -0.058 0.000 1.412 122 I CB 1.578 39.536 38.000 -0.070 0.000 1.396 122 I HN 0.765 nan 8.210 nan 0.000 0.543 123 A N 4.727 127.522 122.820 -0.042 0.000 2.252 123 A HA 0.171 4.491 4.320 -0.000 0.000 0.213 123 A C 0.051 177.620 177.584 -0.026 0.000 1.188 123 A CA 0.354 52.372 52.037 -0.033 0.000 0.863 123 A CB -0.215 18.765 19.000 -0.034 0.000 0.893 123 A HN 0.800 nan 8.150 nan 0.000 0.495 124 D N -3.976 116.408 120.400 -0.027 0.000 2.665 124 D HA 0.499 5.139 4.640 -0.000 0.000 0.287 124 D C 0.310 176.602 176.300 -0.013 0.000 1.266 124 D CA 0.126 54.115 54.000 -0.017 0.000 0.830 124 D CB 0.156 40.948 40.800 -0.014 0.000 1.356 124 D HN 1.171 nan 8.370 nan 0.000 0.437 125 G N -0.406 108.393 108.800 -0.002 0.000 2.741 125 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.222 125 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.222 125 G C -1.750 173.154 174.900 0.006 0.000 1.364 125 G CA -0.198 44.909 45.100 0.012 0.000 0.866 125 G HN 0.643 nan 8.290 nan 0.000 0.555 126 P HA 0.000 nan 4.420 nan 0.000 0.220 126 P C 1.712 178.996 177.300 -0.027 0.000 1.148 126 P CA 1.198 64.305 63.100 0.012 0.000 0.803 126 P CB 0.013 31.744 31.700 0.050 0.000 0.782 127 L N -0.931 120.254 121.223 -0.064 0.000 2.629 127 L HA 0.160 4.500 4.340 -0.000 0.000 0.230 127 L C 1.238 178.063 176.870 -0.075 0.000 1.151 127 L CA -0.297 54.474 54.840 -0.116 0.000 0.924 127 L CB -0.594 41.331 42.059 -0.225 0.000 1.137 127 L HN -0.048 nan 8.230 nan 0.000 0.457 128 K N 0.983 121.357 120.400 -0.045 0.000 2.484 128 K HA 0.186 4.506 4.320 -0.000 0.000 0.280 128 K C 1.159 177.743 176.600 -0.026 0.000 1.013 128 K CA 1.050 57.318 56.287 -0.033 0.000 1.029 128 K CB 0.356 32.845 32.500 -0.019 0.000 0.902 128 K HN 0.229 nan 8.250 nan 0.000 0.481 129 G N 3.023 111.809 108.800 -0.023 0.000 2.194 129 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.236 129 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.236 129 G C -0.044 174.850 174.900 -0.010 0.000 0.987 129 G CA 0.076 45.170 45.100 -0.010 0.000 0.635 129 G HN 0.480 nan 8.290 nan 0.000 0.520 130 L N 0.656 121.861 121.223 -0.030 0.000 2.400 130 L HA 0.812 5.152 4.340 -0.000 0.000 0.264 130 L C 1.068 177.921 176.870 -0.029 0.000 1.061 130 L CA -0.653 54.169 54.840 -0.030 0.000 0.799 130 L CB 1.337 43.358 42.059 -0.062 0.000 1.240 130 L HN 0.267 nan 8.230 nan 0.000 0.461 131 A N 0.612 123.424 122.820 -0.013 0.000 2.340 131 A HA 0.667 4.987 4.320 -0.000 0.000 0.268 131 A C 0.124 177.683 177.584 -0.043 0.000 1.100 131 A CA -0.259 51.770 52.037 -0.014 0.000 0.803 131 A CB 0.676 19.694 19.000 0.029 0.000 1.043 131 A HN 0.764 nan 8.150 nan 0.000 0.488 132 A N 1.184 123.969 122.820 -0.059 0.000 2.346 132 A HA 0.525 4.845 4.320 -0.000 0.000 0.252 132 A C 0.662 178.201 177.584 -0.076 0.000 1.089 132 A CA -0.300 51.693 52.037 -0.073 0.000 0.797 132 A CB 0.011 18.965 19.000 -0.077 0.000 1.047 132 A HN 0.879 nan 8.150 nan 0.000 0.494 133 R N 0.049 120.498 120.500 -0.084 0.000 2.316 133 R HA 0.532 4.872 4.340 -0.000 0.000 0.314 133 R C -0.321 175.893 176.300 -0.143 0.000 1.069 133 R CA 1.170 57.193 56.100 -0.128 0.000 0.959 133 R CB -0.064 30.174 30.300 -0.104 0.000 0.987 133 R HN 1.098 nan 8.270 nan 0.000 0.446 134 A N 2.841 125.553 122.820 -0.180 0.000 2.612 134 A HA 0.677 4.997 4.320 -0.000 0.000 0.293 134 A C -1.692 175.806 177.584 -0.143 0.000 1.075 134 A CA -0.696 51.256 52.037 -0.141 0.000 0.680 134 A CB 1.832 20.774 19.000 -0.097 0.000 1.279 134 A HN 0.439 nan 8.150 nan 0.000 0.411 135 V N 0.621 120.480 119.914 -0.091 0.000 2.638 135 V HA 0.650 4.770 4.120 -0.000 0.000 0.306 135 V C -0.932 175.172 176.094 0.016 0.000 1.052 135 V CA -0.476 61.823 62.300 -0.002 0.000 0.885 135 V CB 1.854 33.735 31.823 0.096 0.000 0.999 135 V HN 0.850 nan 8.190 nan 0.000 0.424 136 V N 4.977 124.950 119.914 0.098 0.000 2.577 136 V HA 0.534 4.654 4.120 -0.000 0.000 0.303 136 V C -0.567 175.646 176.094 0.200 0.000 1.042 136 V CA -0.660 61.714 62.300 0.122 0.000 0.872 136 V CB 2.138 34.066 31.823 0.177 0.000 0.998 136 V HN 0.579 nan 8.190 nan 0.000 0.423 137 V N 6.201 126.255 119.914 0.233 0.000 2.384 137 V HA 0.554 4.674 4.120 -0.000 0.000 0.287 137 V C -0.236 175.969 176.094 0.185 0.000 1.020 137 V CA -0.359 62.078 62.300 0.230 0.000 0.850 137 V CB 1.621 33.608 31.823 0.274 0.000 0.987 137 V HN 0.693 nan 8.190 nan 0.000 0.436 138 I N 4.673 125.341 120.570 0.164 0.000 2.433 138 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 138 I C -0.187 176.000 176.117 0.116 0.000 1.001 138 I CA -0.654 60.736 61.300 0.149 0.000 1.119 138 I CB 2.014 40.125 38.000 0.185 0.000 1.289 138 I HN 0.714 nan 8.210 nan 0.000 0.438 139 D N 3.870 124.329 120.400 0.098 0.000 2.478 139 D HA 0.093 4.733 4.640 -0.000 0.000 0.269 139 D C 0.692 177.036 176.300 0.074 0.000 1.232 139 D CA -0.410 53.637 54.000 0.079 0.000 1.059 139 D CB 0.628 41.468 40.800 0.066 0.000 1.104 139 D HN 0.490 nan 8.370 nan 0.000 0.566 140 E N -0.852 119.385 120.200 0.061 0.000 2.331 140 E HA -0.152 4.198 4.350 -0.000 0.000 0.199 140 E C 0.346 176.977 176.600 0.051 0.000 1.008 140 E CA 1.195 57.629 56.400 0.055 0.000 0.843 140 E CB -0.570 29.156 29.700 0.043 0.000 0.761 140 E HN 0.469 nan 8.360 nan 0.000 0.507 141 N N 0.266 118.996 118.700 0.049 0.000 2.328 141 N HA 0.073 4.813 4.740 -0.000 0.000 0.247 141 N C -0.665 174.873 175.510 0.047 0.000 1.165 141 N CA 0.045 53.120 53.050 0.041 0.000 0.873 141 N CB 0.692 39.199 38.487 0.033 0.000 1.125 141 N HN -0.042 nan 8.380 nan 0.000 0.513 142 D N -0.229 120.209 120.400 0.063 0.000 3.059 142 D HA -0.187 4.453 4.640 -0.000 0.000 0.220 142 D C -1.081 175.262 176.300 0.071 0.000 1.169 142 D CA 0.747 54.792 54.000 0.075 0.000 0.902 142 D CB -1.071 39.766 40.800 0.060 0.000 1.116 142 D HN 0.247 nan 8.370 nan 0.000 0.417 143 N N -0.100 118.638 118.700 0.063 0.000 2.472 143 N HA 0.277 5.017 4.740 -0.000 0.000 0.277 143 N C -0.240 175.312 175.510 0.070 0.000 1.081 143 N CA -0.344 52.738 53.050 0.055 0.000 0.973 143 N CB 1.626 40.140 38.487 0.045 0.000 1.105 143 N HN -0.026 nan 8.380 nan 0.000 0.470 144 V N 3.733 123.682 119.914 0.058 0.000 2.446 144 V HA 0.052 4.172 4.120 -0.000 0.000 0.276 144 V C 1.713 177.853 176.094 0.076 0.000 1.030 144 V CA 0.020 62.361 62.300 0.069 0.000 1.033 144 V CB -0.168 31.671 31.823 0.026 0.000 0.993 144 V HN 0.628 nan 8.190 nan 0.000 0.477 145 I N 2.007 122.646 120.570 0.116 0.000 4.070 145 I HA 0.518 4.688 4.170 -0.000 0.000 0.328 145 I C 0.154 176.409 176.117 0.231 0.000 1.298 145 I CA 0.296 61.677 61.300 0.134 0.000 1.173 145 I CB 0.454 38.524 38.000 0.115 0.000 1.051 145 I HN 0.469 nan 8.210 nan 0.000 0.409 146 F N 1.945 121.922 119.950 0.045 0.000 2.672 146 F HA 0.626 5.152 4.527 -0.002 0.000 0.311 146 F C -1.447 174.376 175.800 0.039 0.000 1.113 146 F CA -0.395 57.629 58.000 0.039 0.000 0.996 146 F CB 1.721 40.749 39.000 0.046 0.000 1.286 146 F HN 0.061 nan 8.300 nan 0.000 0.441 147 S N 4.817 120.010 115.700 -0.845 0.000 2.536 147 S HA 0.593 5.063 4.470 -0.000 0.000 0.271 147 S C -1.778 172.279 174.600 -0.905 0.000 1.134 147 S CA -0.781 56.983 58.200 -0.727 0.000 0.897 147 S CB 2.065 65.088 63.200 -0.295 0.000 1.094 147 S HN 0.980 nan 8.310 nan 0.000 0.473 148 Q N 1.403 120.843 119.800 -0.600 0.000 2.331 148 Q HA 0.617 4.957 4.340 -0.000 0.000 0.272 148 Q C -2.225 173.655 176.000 -0.200 0.000 1.062 148 Q CA -0.962 54.622 55.803 -0.365 0.000 0.806 148 Q CB 1.914 30.511 28.738 -0.236 0.000 1.312 148 Q HN 0.786 nan 8.270 nan 0.000 0.431 149 L N 4.787 125.921 121.223 -0.148 0.000 2.277 149 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 149 L C -1.318 175.504 176.870 -0.080 0.000 1.028 149 L CA -0.399 54.377 54.840 -0.108 0.000 0.835 149 L CB 1.445 43.447 42.059 -0.096 0.000 1.215 149 L HN 0.492 nan 8.230 nan 0.000 0.425 150 V N 5.236 125.102 119.914 -0.080 0.000 2.521 150 V HA 0.013 4.133 4.120 -0.000 0.000 0.286 150 V C 1.148 177.234 176.094 -0.014 0.000 1.034 150 V CA 0.232 62.499 62.300 -0.056 0.000 1.045 150 V CB 1.069 32.845 31.823 -0.078 0.000 0.974 150 V HN 0.879 nan 8.190 nan 0.000 0.480 151 D N 3.669 124.080 120.400 0.018 0.000 2.144 151 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 151 D C 0.701 177.098 176.300 0.162 0.000 0.978 151 D CA 1.187 55.242 54.000 0.092 0.000 0.833 151 D CB 0.361 41.219 40.800 0.098 0.000 0.961 151 D HN 0.756 nan 8.370 nan 0.000 0.470 152 E N 0.112 120.373 120.200 0.101 0.000 2.092 152 E HA 0.216 4.566 4.350 -0.000 0.000 0.271 152 E C 0.663 177.324 176.600 0.101 0.000 0.919 152 E CA -0.331 56.139 56.400 0.117 0.000 0.760 152 E CB 1.804 31.543 29.700 0.064 0.000 1.106 152 E HN 0.205 nan 8.360 nan 0.000 0.408 153 I N 1.829 122.493 120.570 0.157 0.000 2.454 153 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 153 I C 1.458 177.658 176.117 0.139 0.000 1.156 153 I CA 1.277 62.655 61.300 0.129 0.000 1.433 153 I CB 0.281 38.364 38.000 0.137 0.000 1.082 153 I HN 0.466 nan 8.210 nan 0.000 0.432 154 T N -0.401 114.270 114.554 0.194 0.000 3.144 154 T HA 0.043 4.393 4.350 -0.000 0.000 0.249 154 T C 0.639 175.393 174.700 0.089 0.000 1.089 154 T CA 0.390 62.590 62.100 0.167 0.000 0.989 154 T CB -0.342 68.638 68.868 0.187 0.000 0.992 154 T HN 0.445 nan 8.240 nan 0.000 0.540 155 T N -0.537 114.047 114.554 0.049 0.000 2.952 155 T HA 0.467 4.817 4.350 -0.000 0.000 0.286 155 T C -0.308 174.362 174.700 -0.050 0.000 1.024 155 T CA -0.960 61.144 62.100 0.007 0.000 1.029 155 T CB 1.665 70.531 68.868 -0.003 0.000 1.094 155 T HN 0.028 nan 8.240 nan 0.000 0.515 156 E N 2.343 122.489 120.200 -0.090 0.000 2.373 156 E HA 0.255 4.605 4.350 -0.000 0.000 0.267 156 E C -1.986 174.416 176.600 -0.330 0.000 1.032 156 E CA -1.432 54.829 56.400 -0.231 0.000 0.889 156 E CB 0.528 30.088 29.700 -0.234 0.000 0.984 156 E HN 0.523 nan 8.360 nan 0.000 0.425 157 P HA -0.028 nan 4.420 nan 0.000 0.282 157 P C -0.400 176.625 177.300 -0.458 0.000 1.286 157 P CA -0.226 62.611 63.100 -0.440 0.000 0.777 157 P CB 0.421 31.826 31.700 -0.493 0.000 1.184 158 D N -0.620 119.668 120.400 -0.185 0.000 2.563 158 D HA 0.049 4.689 4.640 -0.000 0.000 0.222 158 D C 0.588 176.854 176.300 -0.057 0.000 1.145 158 D CA -0.049 53.903 54.000 -0.080 0.000 1.001 158 D CB -0.860 39.983 40.800 0.071 0.000 1.049 158 D HN 0.300 nan 8.370 nan 0.000 0.515 159 Y N 0.886 121.128 120.300 -0.097 0.000 2.274 159 Y HA -0.213 4.338 4.550 0.001 0.000 0.290 159 Y C 2.370 178.280 175.900 0.016 0.000 1.145 159 Y CA 1.072 59.109 58.100 -0.106 0.000 1.203 159 Y CB 0.198 38.584 38.460 -0.123 0.000 0.984 159 Y HN 0.439 nan 8.280 nan 0.000 0.533 160 E N 0.628 120.909 120.200 0.135 0.000 2.208 160 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 160 E C 2.123 178.699 176.600 -0.040 0.000 0.988 160 E CA 0.848 57.289 56.400 0.069 0.000 0.828 160 E CB -0.175 29.558 29.700 0.056 0.000 0.763 160 E HN 0.357 nan 8.360 nan 0.000 0.478 161 A N 1.664 124.390 122.820 -0.155 0.000 1.897 161 A HA 0.108 4.428 4.320 -0.000 0.000 0.215 161 A C 2.498 179.762 177.584 -0.533 0.000 1.181 161 A CA 1.412 53.217 52.037 -0.386 0.000 0.620 161 A CB -0.704 17.939 19.000 -0.596 0.000 0.821 161 A HN 0.419 nan 8.150 nan 0.000 0.443 162 A N -0.064 122.490 122.820 -0.442 0.000 1.902 162 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 162 A C 2.174 179.747 177.584 -0.018 0.000 1.181 162 A CA 1.567 53.492 52.037 -0.186 0.000 0.623 162 A CB -0.641 18.469 19.000 0.184 0.000 0.818 162 A HN 0.466 nan 8.150 nan 0.000 0.443 163 L N -0.890 120.364 121.223 0.050 0.000 2.017 163 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 163 L C 3.081 179.944 176.870 -0.012 0.000 1.073 163 L CA 1.169 56.035 54.840 0.043 0.000 0.745 163 L CB -0.500 41.606 42.059 0.077 0.000 0.894 163 L HN 0.427 nan 8.230 nan 0.000 0.432 164 A N -0.791 122.002 122.820 -0.044 0.000 1.969 164 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 164 A C 2.349 179.906 177.584 -0.045 0.000 1.169 164 A CA 1.305 53.316 52.037 -0.044 0.000 0.635 164 A CB -0.684 18.285 19.000 -0.051 0.000 0.810 164 A HN 0.185 nan 8.150 nan 0.000 0.445 165 V N 0.018 119.887 119.914 -0.075 0.000 2.407 165 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 165 V C 2.482 178.578 176.094 0.004 0.000 1.055 165 V CA 1.893 64.174 62.300 -0.033 0.000 1.049 165 V CB -0.542 31.255 31.823 -0.043 0.000 0.662 165 V HN 0.597 nan 8.190 nan 0.000 0.455 166 L N -0.729 120.497 121.223 0.005 0.000 2.201 166 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 166 L C 2.244 179.118 176.870 0.007 0.000 1.105 166 L CA 1.416 56.266 54.840 0.016 0.000 0.775 166 L CB -0.395 41.673 42.059 0.014 0.000 0.913 166 L HN 0.264 nan 8.230 nan 0.000 0.440 167 K N -0.190 120.209 120.400 -0.001 0.000 2.393 167 K HA 0.191 4.511 4.320 -0.000 0.000 0.193 167 K C 0.980 177.581 176.600 0.002 0.000 1.026 167 K CA -0.015 56.270 56.287 -0.002 0.000 1.064 167 K CB 0.279 32.775 32.500 -0.007 0.000 0.833 167 K HN 0.202 nan 8.250 nan 0.000 0.521 168 A N 0.000 122.823 122.820 0.005 0.000 2.254 168 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 168 A CA 0.000 52.042 52.037 0.008 0.000 0.836 168 A CB 0.000 19.007 19.000 0.011 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486