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 1nr9_1_B DATA FIRST_RESID 2 DATA SEQUENCE YQHHNWQGAL LDYPVSKVVC VGSNYAXXXX XXXXXVPEEP VLFIKPETAL DATA SEQUENCE CDLRQPLAIP SDFGSVHHEV ELAVLIGATL RQATEEHVRK AIAGYGVALD DATA SEQUENCE LTLRDVQGKX KKAGQPWEKA KAFDNSCPLS GFIPAAEFTG DPQNTTLSLS DATA SEQUENCE VNGEQRQQGT TADXIHKIVP LIAYXSKFFT LKAGDVVLTG TPDGVGPLQS DATA SEQUENCE GDELTVTFDG HSLTTRVL 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.883 175.900 -0.028 0.000 1.272 2 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 2 Y CB 0.000 38.453 38.460 -0.012 0.000 1.050 3 Q N 3.500 122.797 119.800 -0.839 0.000 2.435 3 Q HA 0.317 4.656 4.340 -0.001 0.000 0.282 3 Q C -1.604 173.894 176.000 -0.836 0.000 1.020 3 Q CA -1.181 54.245 55.803 -0.628 0.000 0.820 3 Q CB 2.124 30.724 28.738 -0.230 0.000 1.436 3 Q HN 0.642 nan 8.270 nan 0.000 0.395 4 H N 2.597 121.496 119.070 -0.285 0.000 2.764 4 H HA 0.181 4.736 4.556 -0.001 0.000 0.341 4 H C -0.286 175.068 175.328 0.042 0.000 1.072 4 H CA 0.623 56.613 56.048 -0.096 0.000 1.444 4 H CB 0.451 30.276 29.762 0.106 0.000 1.458 4 H HN 0.570 nan 8.280 nan 0.000 0.572 5 H N 0.499 119.693 119.070 0.207 0.000 2.985 5 H HA 0.219 4.774 4.556 -0.002 0.000 0.360 5 H C -0.305 175.165 175.328 0.238 0.000 1.221 5 H CA -1.097 55.037 56.048 0.143 0.000 1.121 5 H CB 1.047 30.818 29.762 0.015 0.000 1.854 5 H HN 0.582 nan 8.280 nan 0.000 0.551 6 N N -0.020 118.855 118.700 0.293 0.000 2.405 6 N HA -0.065 4.674 4.740 -0.001 0.000 0.269 6 N C 1.017 176.711 175.510 0.306 0.000 1.249 6 N CA -0.811 52.418 53.050 0.298 0.000 0.974 6 N CB 0.967 39.609 38.487 0.259 0.000 1.204 6 N HN 0.812 nan 8.380 nan 0.000 0.565 7 W N 0.288 121.667 121.300 0.131 0.000 2.317 7 W HA -0.255 4.404 4.660 -0.002 0.000 0.318 7 W C 1.775 178.351 176.519 0.095 0.000 1.227 7 W CA 2.249 59.643 57.345 0.081 0.000 1.269 7 W CB -0.120 29.323 29.460 -0.028 0.000 1.155 7 W HN 0.734 nan 8.180 nan 0.000 0.484 8 Q N -0.360 119.578 119.800 0.230 0.000 2.173 8 Q HA -0.161 4.178 4.340 -0.001 0.000 0.208 8 Q C 1.615 177.627 176.000 0.019 0.000 0.989 8 Q CA 2.732 58.605 55.803 0.117 0.000 0.872 8 Q CB -0.530 28.292 28.738 0.140 0.000 0.909 8 Q HN 0.433 nan 8.270 nan 0.000 0.420 9 G N -1.507 107.328 108.800 0.058 0.000 2.260 9 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.179 9 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.179 9 G C 0.049 174.973 174.900 0.039 0.000 1.002 9 G CA -0.017 45.083 45.100 0.001 0.000 0.677 9 G HN 0.646 nan 8.290 nan 0.000 0.486 10 A N 0.490 123.363 122.820 0.088 0.000 2.425 10 A HA 0.661 4.980 4.320 -0.001 0.000 0.242 10 A C 0.677 178.334 177.584 0.122 0.000 1.077 10 A CA 0.158 52.243 52.037 0.080 0.000 0.781 10 A CB 0.230 19.278 19.000 0.080 0.000 1.020 10 A HN 0.848 nan 8.150 nan 0.000 0.494 11 L N 1.769 123.039 121.223 0.079 0.000 2.331 11 L HA 0.255 4.594 4.340 -0.001 0.000 0.278 11 L C -0.157 176.765 176.870 0.086 0.000 1.106 11 L CA -0.076 54.817 54.840 0.088 0.000 0.824 11 L CB 0.427 42.507 42.059 0.035 0.000 1.142 11 L HN 0.556 nan 8.230 nan 0.000 0.443 12 L N 2.710 124.011 121.223 0.130 0.000 2.357 12 L HA 0.209 4.549 4.340 -0.001 0.000 0.273 12 L C 0.837 177.701 176.870 -0.009 0.000 1.080 12 L CA -0.410 54.486 54.840 0.093 0.000 0.803 12 L CB 0.882 43.092 42.059 0.250 0.000 1.174 12 L HN 0.564 nan 8.230 nan 0.000 0.443 13 D N 1.339 121.599 120.400 -0.232 0.000 2.663 13 D HA 0.056 4.695 4.640 -0.001 0.000 0.243 13 D C -0.936 175.139 176.300 -0.375 0.000 1.218 13 D CA 0.301 54.131 54.000 -0.284 0.000 0.846 13 D CB -0.265 40.344 40.800 -0.318 0.000 1.014 13 D HN 0.252 nan 8.370 nan 0.000 0.476 14 Y N -0.187 120.135 120.300 0.036 0.000 2.409 14 Y HA 0.359 4.909 4.550 -0.001 0.000 0.343 14 Y C -1.809 174.181 175.900 0.149 0.000 0.973 14 Y CA -2.298 55.824 58.100 0.036 0.000 1.064 14 Y CB 1.539 39.954 38.460 -0.074 0.000 1.207 14 Y HN -0.048 nan 8.280 nan 0.000 0.452 15 P HA 0.179 nan 4.420 nan 0.000 0.275 15 P C -1.108 176.364 177.300 0.287 0.000 1.270 15 P CA -0.379 62.840 63.100 0.199 0.000 0.791 15 P CB 0.699 32.473 31.700 0.123 0.000 1.089 16 V N -0.245 119.771 119.914 0.170 0.000 2.656 16 V HA 0.505 4.624 4.120 -0.001 0.000 0.307 16 V C 0.501 176.660 176.094 0.108 0.000 1.051 16 V CA 0.118 62.517 62.300 0.165 0.000 0.893 16 V CB 1.297 33.133 31.823 0.021 0.000 0.999 16 V HN 0.703 nan 8.190 nan 0.000 0.426 17 S N 2.818 118.578 115.700 0.100 0.000 4.471 17 S HA 0.369 4.838 4.470 -0.001 0.000 0.191 17 S C 0.090 174.697 174.600 0.012 0.000 1.128 17 S CA 0.379 58.606 58.200 0.045 0.000 1.153 17 S CB 0.495 63.717 63.200 0.035 0.000 1.583 17 S HN 0.870 nan 8.310 nan 0.000 0.590 18 K N 0.101 120.499 120.400 -0.002 0.000 2.399 18 K HA 0.806 5.125 4.320 -0.001 0.000 0.260 18 K C -1.739 174.829 176.600 -0.052 0.000 1.049 18 K CA -0.806 55.454 56.287 -0.045 0.000 0.890 18 K CB 1.784 34.233 32.500 -0.086 0.000 1.430 18 K HN 0.112 nan 8.250 nan 0.000 0.459 19 V N 1.335 121.196 119.914 -0.088 0.000 2.532 19 V HA 0.253 4.372 4.120 -0.001 0.000 0.294 19 V C -1.026 174.971 176.094 -0.161 0.000 1.036 19 V CA -0.929 61.315 62.300 -0.093 0.000 0.876 19 V CB 1.589 33.372 31.823 -0.066 0.000 1.012 19 V HN 0.590 nan 8.190 nan 0.000 0.432 20 V N 3.754 123.556 119.914 -0.186 0.000 2.439 20 V HA 0.556 4.676 4.120 -0.001 0.000 0.282 20 V C 0.112 176.029 176.094 -0.296 0.000 1.039 20 V CA -0.198 61.941 62.300 -0.268 0.000 0.913 20 V CB 1.291 33.010 31.823 -0.174 0.000 0.983 20 V HN 1.021 nan 8.190 nan 0.000 0.460 21 C N 3.835 122.802 119.300 -0.556 0.000 2.971 21 C HA 0.791 5.250 4.460 -0.001 0.000 0.310 21 C C 0.032 174.609 174.990 -0.690 0.000 1.285 21 C CA -0.926 57.719 59.018 -0.622 0.000 1.593 21 C CB 1.605 28.893 27.740 -0.753 0.000 2.076 21 C HN 0.600 nan 8.230 nan 0.000 0.472 22 V N 1.451 121.175 119.914 -0.318 0.000 2.716 22 V HA 0.607 4.727 4.120 -0.001 0.000 0.304 22 V C 1.115 177.267 176.094 0.097 0.000 1.053 22 V CA 0.584 62.806 62.300 -0.130 0.000 0.984 22 V CB 1.293 33.105 31.823 -0.018 0.000 1.021 22 V HN 1.181 nan 8.190 nan 0.000 0.467 23 G N 1.587 110.524 108.800 0.230 0.000 2.654 23 G HA2 0.004 3.963 3.960 -0.001 0.000 0.215 23 G HA3 0.004 3.963 3.960 -0.001 0.000 0.215 23 G C 0.619 175.713 174.900 0.324 0.000 1.310 23 G CA 0.814 46.190 45.100 0.460 0.000 0.866 23 G HN 0.717 nan 8.290 nan 0.000 0.558 24 S N -0.214 115.632 115.700 0.243 0.000 2.475 24 S HA 0.510 4.979 4.470 -0.001 0.000 0.298 24 S C -0.185 174.530 174.600 0.191 0.000 1.119 24 S CA -0.575 57.753 58.200 0.213 0.000 1.085 24 S CB 1.489 64.796 63.200 0.178 0.000 1.028 24 S HN 0.351 nan 8.310 nan 0.000 0.489 25 N N 2.581 121.414 118.700 0.221 0.000 2.127 25 N HA 0.264 5.003 4.740 -0.001 0.000 0.229 25 N C -1.986 173.502 175.510 -0.036 0.000 1.374 25 N CA -0.061 53.059 53.050 0.116 0.000 0.763 25 N CB 0.262 38.801 38.487 0.087 0.000 1.269 25 N HN 0.603 nan 8.380 nan 0.000 0.516 26 Y N 0.122 120.458 120.300 0.061 0.000 2.545 26 Y HA 0.857 5.406 4.550 -0.001 0.000 0.348 26 Y C 0.118 176.037 175.900 0.032 0.000 1.002 26 Y CA -0.401 57.725 58.100 0.043 0.000 1.039 26 Y CB 2.373 40.865 38.460 0.053 0.000 1.271 26 Y HN 0.064 nan 8.280 nan 0.000 0.467 38 P HA 0.513 nan 4.420 nan 0.000 0.296 38 P C -0.082 177.248 177.300 0.051 0.000 1.306 38 P CA -0.089 63.009 63.100 -0.003 0.000 0.818 38 P CB 1.825 33.476 31.700 -0.082 0.000 0.969 39 E N 1.825 122.054 120.200 0.049 0.000 2.565 39 E HA -0.073 4.276 4.350 -0.001 0.000 0.268 39 E C 0.287 176.918 176.600 0.051 0.000 1.000 39 E CA 0.046 56.473 56.400 0.045 0.000 0.964 39 E CB 0.635 30.357 29.700 0.037 0.000 0.955 39 E HN 0.551 nan 8.360 nan 0.000 0.459 40 E N 3.734 123.916 120.200 -0.030 0.000 2.425 40 E HA 0.154 4.503 4.350 -0.001 0.000 0.258 40 E C -2.189 174.160 176.600 -0.418 0.000 1.151 40 E CA -1.617 54.636 56.400 -0.246 0.000 0.958 40 E CB -0.094 29.472 29.700 -0.224 0.000 0.968 40 E HN 0.213 nan 8.360 nan 0.000 0.451 41 P HA -0.043 nan 4.420 nan 0.000 0.265 41 P C -0.844 176.263 177.300 -0.322 0.000 1.193 41 P CA -0.048 62.639 63.100 -0.688 0.000 0.765 41 P CB 0.535 31.712 31.700 -0.871 0.000 0.823 42 V N 5.149 124.962 119.914 -0.167 0.000 2.461 42 V HA 0.214 4.334 4.120 -0.001 0.000 0.275 42 V C 0.385 176.412 176.094 -0.111 0.000 1.047 42 V CA 0.010 62.244 62.300 -0.110 0.000 0.955 42 V CB 0.229 32.039 31.823 -0.022 0.000 0.988 42 V HN 0.322 nan 8.190 nan 0.000 0.471 43 L N 6.602 127.743 121.223 -0.136 0.000 2.385 43 L HA 0.725 5.064 4.340 -0.001 0.000 0.273 43 L C -0.629 176.181 176.870 -0.099 0.000 0.990 43 L CA -0.415 54.342 54.840 -0.140 0.000 0.821 43 L CB 1.609 43.657 42.059 -0.019 0.000 1.279 43 L HN 0.713 nan 8.230 nan 0.000 0.412 44 F N 1.441 121.309 119.950 -0.136 0.000 2.650 44 F HA 0.877 5.404 4.527 -0.001 0.000 0.320 44 F C -1.019 174.682 175.800 -0.165 0.000 1.091 44 F CA -1.227 56.678 58.000 -0.157 0.000 0.962 44 F CB 1.414 40.356 39.000 -0.097 0.000 1.363 44 F HN 0.128 nan 8.300 nan 0.000 0.482 45 I N 1.222 121.830 120.570 0.063 0.000 2.686 45 I HA 0.398 4.567 4.170 -0.001 0.000 0.295 45 I C -1.125 175.024 176.117 0.053 0.000 1.114 45 I CA -0.952 60.295 61.300 -0.087 0.000 1.038 45 I CB 2.614 40.440 38.000 -0.289 0.000 1.238 45 I HN 0.563 nan 8.210 nan 0.000 0.420 46 K N 6.218 126.626 120.400 0.013 0.000 2.206 46 K HA 0.497 4.816 4.320 -0.001 0.000 0.264 46 K C -2.517 174.054 176.600 -0.049 0.000 0.967 46 K CA -1.539 54.746 56.287 -0.002 0.000 0.844 46 K CB 1.718 34.209 32.500 -0.014 0.000 1.099 46 K HN 0.274 nan 8.250 nan 0.000 0.441 47 P HA 0.007 nan 4.420 nan 0.000 0.276 47 P C 0.161 177.433 177.300 -0.046 0.000 1.261 47 P CA -0.193 62.881 63.100 -0.042 0.000 0.800 47 P CB 0.928 32.612 31.700 -0.027 0.000 1.066 48 E N 0.547 120.730 120.200 -0.029 0.000 2.171 48 E HA -0.214 4.135 4.350 -0.001 0.000 0.197 48 E C 1.231 177.813 176.600 -0.030 0.000 0.997 48 E CA 2.189 58.576 56.400 -0.022 0.000 0.810 48 E CB -0.566 29.138 29.700 0.007 0.000 0.738 48 E HN 0.535 nan 8.360 nan 0.000 0.467 49 T N -2.371 112.170 114.554 -0.022 0.000 3.155 49 T HA 0.161 4.510 4.350 -0.001 0.000 0.264 49 T C 1.469 176.142 174.700 -0.046 0.000 1.160 49 T CA 0.610 62.700 62.100 -0.016 0.000 1.075 49 T CB 0.252 69.122 68.868 0.004 0.000 0.921 49 T HN 0.265 nan 8.240 nan 0.000 0.533 50 A N 0.606 123.371 122.820 -0.091 0.000 2.220 50 A HA 0.520 4.839 4.320 -0.001 0.000 0.211 50 A C 0.915 178.394 177.584 -0.174 0.000 1.176 50 A CA -0.322 51.623 52.037 -0.152 0.000 0.834 50 A CB -0.088 18.798 19.000 -0.191 0.000 0.868 50 A HN 0.537 nan 8.150 nan 0.000 0.488 51 L N 1.392 122.498 121.223 -0.195 0.000 2.360 51 L HA 0.310 4.650 4.340 -0.001 0.000 0.276 51 L C 0.160 176.862 176.870 -0.280 0.000 1.121 51 L CA -0.476 54.142 54.840 -0.370 0.000 0.845 51 L CB 0.672 42.396 42.059 -0.557 0.000 1.143 51 L HN 0.610 nan 8.230 nan 0.000 0.452 52 C N -0.076 119.058 119.300 -0.277 0.000 3.291 52 C HA 0.510 4.969 4.460 -0.001 0.000 0.316 52 C C -0.520 174.540 174.990 0.117 0.000 1.391 52 C CA -1.186 57.828 59.018 -0.007 0.000 1.394 52 C CB 1.649 29.396 27.740 0.011 0.000 1.744 52 C HN 0.718 nan 8.230 nan 0.000 0.461 53 D N 0.692 121.236 120.400 0.240 0.000 2.325 53 D HA 0.256 4.895 4.640 -0.001 0.000 0.251 53 D C 0.595 176.965 176.300 0.117 0.000 1.196 53 D CA -0.396 53.757 54.000 0.256 0.000 0.866 53 D CB 1.162 42.059 40.800 0.162 0.000 1.101 53 D HN 0.622 nan 8.370 nan 0.000 0.476 54 L N 4.792 126.074 121.223 0.099 0.000 2.465 54 L HA 0.082 4.421 4.340 -0.001 0.000 0.224 54 L C 1.839 178.721 176.870 0.020 0.000 1.145 54 L CA 1.268 56.134 54.840 0.044 0.000 0.834 54 L CB -0.246 41.831 42.059 0.029 0.000 0.944 54 L HN 0.390 nan 8.230 nan 0.000 0.451 55 R N -1.050 119.451 120.500 0.003 0.000 2.189 55 R HA 0.018 4.357 4.340 -0.001 0.000 0.218 55 R C 0.621 176.909 176.300 -0.020 0.000 1.074 55 R CA 0.347 56.424 56.100 -0.039 0.000 0.991 55 R CB -0.012 30.234 30.300 -0.091 0.000 0.883 55 R HN 0.505 nan 8.270 nan 0.000 0.457 56 Q N 0.835 120.635 119.800 -0.001 0.000 2.212 56 Q HA 0.262 4.601 4.340 -0.001 0.000 0.238 56 Q C -2.330 173.680 176.000 0.015 0.000 0.955 56 Q CA -2.322 53.483 55.803 0.004 0.000 0.906 56 Q CB 1.051 29.795 28.738 0.010 0.000 1.215 56 Q HN -0.039 nan 8.270 nan 0.000 0.478 57 P HA -0.006 nan 4.420 nan 0.000 0.267 57 P C -0.774 176.545 177.300 0.031 0.000 1.205 57 P CA 0.485 63.597 63.100 0.021 0.000 0.765 57 P CB 0.410 32.119 31.700 0.016 0.000 0.828 58 L N 2.326 123.572 121.223 0.038 0.000 2.371 58 L HA 0.485 4.824 4.340 -0.001 0.000 0.272 58 L C 0.912 177.818 176.870 0.059 0.000 1.124 58 L CA -0.594 54.277 54.840 0.052 0.000 0.816 58 L CB 0.555 42.650 42.059 0.061 0.000 1.129 58 L HN 0.372 nan 8.230 nan 0.000 0.448 59 A N 5.235 128.098 122.820 0.073 0.000 2.303 59 A HA 0.791 5.110 4.320 -0.001 0.000 0.320 59 A C -0.498 177.156 177.584 0.118 0.000 1.192 59 A CA -0.550 51.533 52.037 0.077 0.000 0.821 59 A CB 0.814 19.855 19.000 0.069 0.000 1.188 59 A HN 0.716 nan 8.150 nan 0.000 0.492 60 I N -0.027 120.601 120.570 0.097 0.000 2.740 60 I HA 0.764 4.933 4.170 -0.001 0.000 0.303 60 I C -2.765 173.372 176.117 0.034 0.000 1.044 60 I CA -2.753 58.613 61.300 0.110 0.000 1.064 60 I CB 1.815 39.873 38.000 0.097 0.000 1.249 60 I HN 0.292 nan 8.210 nan 0.000 0.433 61 P HA 0.267 nan 4.420 nan 0.000 0.275 61 P C -0.000 177.235 177.300 -0.107 0.000 1.228 61 P CA -0.432 62.622 63.100 -0.077 0.000 0.786 61 P CB 1.058 32.730 31.700 -0.047 0.000 0.927 62 S N -1.262 114.343 115.700 -0.158 0.000 2.603 62 S HA 0.136 4.605 4.470 -0.001 0.000 0.232 62 S C 0.367 174.849 174.600 -0.196 0.000 1.016 62 S CA -0.210 57.909 58.200 -0.134 0.000 0.976 62 S CB -0.122 63.021 63.200 -0.095 0.000 0.921 62 S HN 0.313 nan 8.310 nan 0.000 0.516 63 D N 0.699 120.877 120.400 -0.370 0.000 2.670 63 D HA 0.365 5.005 4.640 -0.001 0.000 0.255 63 D C -0.620 175.347 176.300 -0.555 0.000 1.286 63 D CA -0.088 53.638 54.000 -0.456 0.000 0.830 63 D CB 0.100 40.574 40.800 -0.544 0.000 1.065 63 D HN 0.445 nan 8.370 nan 0.000 0.486 64 F N 0.004 119.881 119.950 -0.122 0.000 2.859 64 F HA 0.305 4.831 4.527 -0.002 0.000 0.324 64 F C 1.286 176.997 175.800 -0.148 0.000 1.158 64 F CA -0.521 57.392 58.000 -0.145 0.000 1.147 64 F CB 1.357 40.233 39.000 -0.207 0.000 1.137 64 F HN 0.026 nan 8.300 nan 0.000 0.516 65 G N 0.882 109.697 108.800 0.025 0.000 2.587 65 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.212 65 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.212 65 G C -0.317 174.558 174.900 -0.042 0.000 1.327 65 G CA -0.459 44.628 45.100 -0.021 0.000 0.898 65 G HN 0.274 nan 8.290 nan 0.000 0.551 66 S N -1.668 113.995 115.700 -0.061 0.000 2.566 66 S HA 0.429 4.899 4.470 -0.001 0.000 0.280 66 S C 0.252 174.810 174.600 -0.071 0.000 1.343 66 S CA 0.465 58.637 58.200 -0.047 0.000 1.036 66 S CB 0.603 63.759 63.200 -0.073 0.000 0.866 66 S HN 1.644 nan 8.310 nan 0.000 0.526 67 V N 5.601 125.535 119.914 0.034 0.000 2.419 67 V HA 0.370 4.489 4.120 -0.001 0.000 0.287 67 V C -0.283 175.940 176.094 0.214 0.000 1.017 67 V CA -0.652 61.683 62.300 0.058 0.000 0.844 67 V CB 0.970 32.825 31.823 0.053 0.000 1.011 67 V HN 0.975 nan 8.190 nan 0.000 0.429 68 H N 3.009 122.068 119.070 -0.019 0.000 2.496 68 H HA 0.595 5.150 4.556 -0.001 0.000 0.342 68 H C -0.520 174.790 175.328 -0.029 0.000 1.170 68 H CA -0.759 55.234 56.048 -0.093 0.000 1.274 68 H CB 1.755 31.422 29.762 -0.158 0.000 1.538 68 H HN 0.873 nan 8.280 nan 0.000 0.542 69 H N -1.161 117.986 119.070 0.128 0.000 2.529 69 H HA 0.460 5.015 4.556 -0.001 0.000 0.348 69 H C -0.983 174.383 175.328 0.064 0.000 1.152 69 H CA -0.980 55.116 56.048 0.081 0.000 1.202 69 H CB 1.291 31.078 29.762 0.041 0.000 1.562 69 H HN 0.520 nan 8.280 nan 0.000 0.515 70 E N 2.362 122.693 120.200 0.218 0.000 2.343 70 E HA 0.262 4.611 4.350 -0.001 0.000 0.260 70 E C -1.263 175.420 176.600 0.139 0.000 0.908 70 E CA -0.841 55.653 56.400 0.158 0.000 0.814 70 E CB 2.863 32.639 29.700 0.126 0.000 1.302 70 E HN 0.499 nan 8.360 nan 0.000 0.408 71 V N 3.627 123.613 119.914 0.120 0.000 2.583 71 V HA 0.282 4.401 4.120 -0.001 0.000 0.287 71 V C -0.503 175.620 176.094 0.048 0.000 1.051 71 V CA 0.564 62.907 62.300 0.071 0.000 1.010 71 V CB 1.043 32.896 31.823 0.050 0.000 0.988 71 V HN 0.673 nan 8.190 nan 0.000 0.478 72 E N 4.082 124.310 120.200 0.048 0.000 2.433 72 E HA 0.381 4.730 4.350 -0.001 0.000 0.278 72 E C -1.719 174.891 176.600 0.017 0.000 0.976 72 E CA -1.050 55.386 56.400 0.059 0.000 0.793 72 E CB 2.429 32.179 29.700 0.084 0.000 1.311 72 E HN 0.585 nan 8.360 nan 0.000 0.460 73 L N 1.660 122.911 121.223 0.046 0.000 2.265 73 L HA 0.540 4.879 4.340 -0.001 0.000 0.288 73 L C -0.845 176.018 176.870 -0.012 0.000 1.058 73 L CA -0.002 54.823 54.840 -0.024 0.000 0.809 73 L CB 0.731 42.836 42.059 0.077 0.000 1.179 73 L HN 0.618 nan 8.230 nan 0.000 0.429 74 A N 5.242 128.018 122.820 -0.073 0.000 2.301 74 A HA 0.722 5.041 4.320 -0.001 0.000 0.312 74 A C -0.938 176.726 177.584 0.133 0.000 1.182 74 A CA -0.539 51.526 52.037 0.046 0.000 0.826 74 A CB 0.976 20.004 19.000 0.046 0.000 1.134 74 A HN 0.540 nan 8.150 nan 0.000 0.501 75 V N 3.470 123.407 119.914 0.037 0.000 2.409 75 V HA 0.315 4.434 4.120 -0.001 0.000 0.291 75 V C -0.499 175.393 176.094 -0.337 0.000 1.020 75 V CA -0.519 61.663 62.300 -0.197 0.000 0.848 75 V CB 1.212 32.907 31.823 -0.213 0.000 0.990 75 V HN 0.811 nan 8.190 nan 0.000 0.430 76 L N 6.656 127.480 121.223 -0.666 0.000 2.283 76 L HA 0.540 4.880 4.340 -0.001 0.000 0.287 76 L C -0.289 176.144 176.870 -0.728 0.000 1.073 76 L CA 0.232 54.487 54.840 -0.974 0.000 0.822 76 L CB 0.459 41.518 42.059 -1.667 0.000 1.186 76 L HN 0.481 nan 8.230 nan 0.000 0.436 77 I N 4.681 124.915 120.570 -0.560 0.000 2.556 77 I HA 0.265 4.434 4.170 -0.001 0.000 0.284 77 I C 1.406 177.193 176.117 -0.549 0.000 1.114 77 I CA 0.527 61.570 61.300 -0.429 0.000 1.418 77 I CB 1.400 39.241 38.000 -0.266 0.000 1.394 77 I HN 0.752 nan 8.210 nan 0.000 0.552 78 G N 4.556 113.100 108.800 -0.427 0.000 3.159 78 G HA2 0.615 4.575 3.960 -0.001 0.000 0.232 78 G HA3 0.615 4.575 3.960 -0.001 0.000 0.232 78 G C 0.174 175.033 174.900 -0.069 0.000 1.116 78 G CA 0.646 45.523 45.100 -0.373 0.000 0.767 78 G HN 0.815 nan 8.290 nan 0.000 0.547 79 A N -0.842 121.926 122.820 -0.086 0.000 2.605 79 A HA 0.644 4.963 4.320 -0.001 0.000 0.294 79 A C -0.258 177.297 177.584 -0.049 0.000 1.062 79 A CA -0.514 51.505 52.037 -0.031 0.000 0.682 79 A CB 0.284 19.278 19.000 -0.010 0.000 1.278 79 A HN 0.055 nan 8.150 nan 0.000 0.410 80 T N 1.440 115.971 114.554 -0.039 0.000 2.905 80 T HA 0.358 4.707 4.350 -0.001 0.000 0.299 80 T C -0.447 174.212 174.700 -0.069 0.000 1.024 80 T CA 0.937 63.008 62.100 -0.049 0.000 1.151 80 T CB -0.507 68.334 68.868 -0.047 0.000 0.987 80 T HN 0.400 nan 8.240 nan 0.000 0.535 81 L N 4.137 125.325 121.223 -0.060 0.000 2.376 81 L HA 0.572 4.911 4.340 -0.001 0.000 0.275 81 L C 0.072 176.907 176.870 -0.058 0.000 0.987 81 L CA -0.163 54.640 54.840 -0.061 0.000 0.828 81 L CB 1.661 43.702 42.059 -0.030 0.000 1.249 81 L HN 0.495 nan 8.230 nan 0.000 0.409 82 R N 3.490 123.938 120.500 -0.086 0.000 2.512 82 R HA 0.258 4.597 4.340 -0.001 0.000 0.291 82 R C -0.824 175.419 176.300 -0.094 0.000 1.097 82 R CA -0.323 55.727 56.100 -0.083 0.000 0.940 82 R CB 1.403 31.653 30.300 -0.082 0.000 1.198 82 R HN 0.683 nan 8.270 nan 0.000 0.429 83 Q N 0.044 119.783 119.800 -0.102 0.000 2.461 83 Q HA -0.219 4.120 4.340 -0.001 0.000 0.264 83 Q C -0.414 175.565 176.000 -0.035 0.000 1.085 83 Q CA 1.437 57.180 55.803 -0.101 0.000 1.006 83 Q CB -1.617 27.057 28.738 -0.107 0.000 1.437 83 Q HN 0.698 nan 8.270 nan 0.000 0.514 84 A N 0.733 123.549 122.820 -0.006 0.000 2.425 84 A HA 0.438 4.758 4.320 -0.001 0.000 0.242 84 A C 1.082 178.769 177.584 0.172 0.000 1.077 84 A CA 0.523 52.634 52.037 0.124 0.000 0.781 84 A CB 0.365 19.418 19.000 0.088 0.000 1.020 84 A HN 0.415 nan 8.150 nan 0.000 0.494 85 T N -0.932 113.806 114.554 0.306 0.000 2.824 85 T HA 0.313 4.662 4.350 -0.001 0.000 0.277 85 T C 0.622 175.327 174.700 0.008 0.000 0.975 85 T CA 0.096 62.222 62.100 0.044 0.000 0.966 85 T CB 0.557 69.334 68.868 -0.152 0.000 1.054 85 T HN 0.636 nan 8.240 nan 0.000 0.533 86 E N -0.054 120.131 120.200 -0.025 0.000 2.418 86 E HA -0.074 4.275 4.350 -0.001 0.000 0.197 86 E C 1.871 178.450 176.600 -0.035 0.000 1.026 86 E CA 0.665 57.060 56.400 -0.008 0.000 0.862 86 E CB 0.067 29.767 29.700 0.000 0.000 0.799 86 E HN 0.737 nan 8.360 nan 0.000 0.518 87 E N 0.126 120.255 120.200 -0.118 0.000 2.122 87 E HA -0.098 4.251 4.350 -0.001 0.000 0.190 87 E C 1.854 178.398 176.600 -0.092 0.000 0.977 87 E CA 0.489 56.810 56.400 -0.131 0.000 0.820 87 E CB -0.002 29.572 29.700 -0.210 0.000 0.770 87 E HN 0.344 nan 8.360 nan 0.000 0.462 88 H N 0.715 119.783 119.070 -0.004 0.000 2.353 88 H HA -0.083 4.472 4.556 -0.001 0.000 0.300 88 H C 2.416 177.736 175.328 -0.014 0.000 1.090 88 H CA 1.060 57.102 56.048 -0.010 0.000 1.327 88 H CB -0.434 29.319 29.762 -0.016 0.000 1.383 88 H HN 0.003 nan 8.280 nan 0.000 0.508 89 V N 1.519 121.499 119.914 0.110 0.000 2.219 89 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 89 V C 2.653 178.762 176.094 0.024 0.000 1.053 89 V CA 2.064 64.393 62.300 0.049 0.000 1.009 89 V CB -0.473 31.374 31.823 0.039 0.000 0.636 89 V HN 0.360 nan 8.190 nan 0.000 0.445 90 R N 0.314 120.830 120.500 0.027 0.000 2.112 90 R HA -0.219 4.120 4.340 -0.001 0.000 0.242 90 R C 2.160 178.477 176.300 0.028 0.000 1.137 90 R CA 1.850 57.968 56.100 0.031 0.000 0.944 90 R CB -0.445 29.872 30.300 0.030 0.000 0.857 90 R HN 0.509 nan 8.270 nan 0.000 0.435 91 K N -0.249 120.170 120.400 0.031 0.000 2.555 91 K HA 0.049 4.368 4.320 -0.001 0.000 0.193 91 K C 1.344 177.957 176.600 0.022 0.000 1.032 91 K CA 0.617 56.924 56.287 0.034 0.000 1.004 91 K CB 0.439 32.966 32.500 0.045 0.000 0.804 91 K HN 0.205 nan 8.250 nan 0.000 0.496 92 A N 1.284 124.105 122.820 0.002 0.000 2.127 92 A HA 0.167 4.486 4.320 -0.001 0.000 0.204 92 A C 0.914 178.433 177.584 -0.108 0.000 1.243 92 A CA -0.418 51.597 52.037 -0.036 0.000 0.887 92 A CB 0.048 19.032 19.000 -0.027 0.000 0.933 92 A HN 0.351 nan 8.150 nan 0.000 0.479 93 I N -2.260 118.234 120.570 -0.126 0.000 2.588 93 I HA 0.519 4.688 4.170 -0.001 0.000 0.283 93 I C 0.584 176.550 176.117 -0.251 0.000 1.119 93 I CA 0.182 61.333 61.300 -0.247 0.000 1.419 93 I CB 1.585 39.411 38.000 -0.290 0.000 1.394 93 I HN 0.020 nan 8.210 nan 0.000 0.562 94 A N 4.675 127.273 122.820 -0.370 0.000 2.343 94 A HA 0.699 5.018 4.320 -0.001 0.000 0.223 94 A C 0.825 178.265 177.584 -0.241 0.000 1.214 94 A CA 0.388 52.263 52.037 -0.270 0.000 0.900 94 A CB -0.137 18.647 19.000 -0.359 0.000 0.942 94 A HN 1.164 nan 8.150 nan 0.000 0.507 95 G N -1.854 106.682 108.800 -0.441 0.000 2.322 95 G HA2 0.479 4.438 3.960 -0.001 0.000 0.295 95 G HA3 0.479 4.438 3.960 -0.001 0.000 0.295 95 G C -1.837 172.773 174.900 -0.483 0.000 1.369 95 G CA -0.600 44.353 45.100 -0.244 0.000 0.821 95 G HN 0.171 nan 8.290 nan 0.000 0.536 96 Y N -1.066 119.344 120.300 0.184 0.000 2.534 96 Y HA 0.818 5.367 4.550 -0.002 0.000 0.345 96 Y C 0.652 176.605 175.900 0.087 0.000 1.031 96 Y CA -0.165 57.995 58.100 0.100 0.000 1.022 96 Y CB 2.519 40.805 38.460 -0.291 0.000 1.292 96 Y HN 1.130 nan 8.280 nan 0.000 0.459 97 G N 0.047 108.709 108.800 -0.231 0.000 2.645 97 G HA2 0.621 4.580 3.960 -0.001 0.000 0.292 97 G HA3 0.621 4.580 3.960 -0.001 0.000 0.292 97 G C -1.887 172.505 174.900 -0.848 0.000 1.415 97 G CA -0.897 43.790 45.100 -0.689 0.000 0.785 97 G HN 0.542 nan 8.290 nan 0.000 0.483 98 V N -1.242 118.331 119.914 -0.568 0.000 2.732 98 V HA 0.948 5.067 4.120 -0.001 0.000 0.310 98 V C 0.456 176.457 176.094 -0.156 0.000 1.053 98 V CA -0.411 61.709 62.300 -0.300 0.000 0.957 98 V CB 0.937 32.742 31.823 -0.030 0.000 1.018 98 V HN 1.755 nan 8.190 nan 0.000 0.452 99 A N 2.424 125.197 122.820 -0.079 0.000 2.587 99 A HA 0.869 5.188 4.320 -0.001 0.000 0.293 99 A C -1.825 175.764 177.584 0.009 0.000 1.087 99 A CA -0.595 51.417 52.037 -0.043 0.000 0.692 99 A CB 1.753 20.725 19.000 -0.047 0.000 1.291 99 A HN 0.680 nan 8.150 nan 0.000 0.407 100 L N 1.655 122.889 121.223 0.020 0.000 2.298 100 L HA 0.421 4.760 4.340 -0.001 0.000 0.284 100 L C -0.499 176.405 176.870 0.056 0.000 1.013 100 L CA -0.134 54.741 54.840 0.059 0.000 0.824 100 L CB 1.302 43.401 42.059 0.068 0.000 1.221 100 L HN 0.742 nan 8.230 nan 0.000 0.418 101 D N 4.261 124.713 120.400 0.087 0.000 2.517 101 D HA 0.128 4.767 4.640 -0.001 0.000 0.220 101 D C -0.326 176.035 176.300 0.102 0.000 1.158 101 D CA -0.390 53.670 54.000 0.099 0.000 0.992 101 D CB 0.034 40.930 40.800 0.161 0.000 1.058 101 D HN 0.123 nan 8.370 nan 0.000 0.516 102 L N 2.665 123.931 121.223 0.073 0.000 2.455 102 L HA 0.276 4.616 4.340 -0.001 0.000 0.272 102 L C 0.945 177.931 176.870 0.193 0.000 1.174 102 L CA 0.395 55.327 54.840 0.153 0.000 0.869 102 L CB 0.913 43.085 42.059 0.187 0.000 1.130 102 L HN 0.464 nan 8.230 nan 0.000 0.474 103 T N 3.246 117.941 114.554 0.235 0.000 2.916 103 T HA 0.560 4.909 4.350 -0.001 0.000 0.305 103 T C -0.623 174.125 174.700 0.079 0.000 1.119 103 T CA -0.835 61.379 62.100 0.190 0.000 1.008 103 T CB 0.754 69.625 68.868 0.004 0.000 1.129 103 T HN 0.319 nan 8.240 nan 0.000 0.480 104 L N 4.910 126.130 121.223 -0.006 0.000 2.328 104 L HA 0.408 4.748 4.340 -0.001 0.000 0.280 104 L C 1.976 178.690 176.870 -0.259 0.000 1.111 104 L CA -1.048 53.685 54.840 -0.178 0.000 0.909 104 L CB 0.492 42.398 42.059 -0.254 0.000 1.277 104 L HN 0.635 nan 8.230 nan 0.000 0.433 105 R N 1.112 121.391 120.500 -0.369 0.000 2.103 105 R HA -0.171 4.169 4.340 -0.001 0.000 0.242 105 R C 1.196 177.307 176.300 -0.315 0.000 1.142 105 R CA 1.507 57.347 56.100 -0.433 0.000 0.960 105 R CB -0.103 29.750 30.300 -0.745 0.000 0.858 105 R HN 0.623 nan 8.270 nan 0.000 0.439 106 D N -0.048 120.198 120.400 -0.256 0.000 2.104 106 D HA -0.114 4.525 4.640 -0.001 0.000 0.194 106 D C 2.036 178.227 176.300 -0.181 0.000 0.994 106 D CA 0.995 54.887 54.000 -0.180 0.000 0.830 106 D CB -0.287 40.439 40.800 -0.124 0.000 0.959 106 D HN -0.001 nan 8.370 nan 0.000 0.452 107 V N 0.628 120.423 119.914 -0.199 0.000 2.407 107 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 107 V C 2.500 178.438 176.094 -0.260 0.000 1.055 107 V CA 1.547 63.720 62.300 -0.212 0.000 1.049 107 V CB -0.494 31.182 31.823 -0.246 0.000 0.662 107 V HN 0.226 nan 8.190 nan 0.000 0.455 108 Q N 0.103 119.703 119.800 -0.333 0.000 2.083 108 Q HA -0.115 4.224 4.340 -0.001 0.000 0.198 108 Q C 2.280 178.019 176.000 -0.436 0.000 0.969 108 Q CA 1.705 57.206 55.803 -0.502 0.000 0.838 108 Q CB -0.367 28.014 28.738 -0.594 0.000 0.900 108 Q HN 0.642 nan 8.270 nan 0.000 0.436 109 G N 1.483 110.101 108.800 -0.304 0.000 2.421 109 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.216 109 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.216 109 G C 0.800 175.601 174.900 -0.165 0.000 1.171 109 G CA 0.396 45.367 45.100 -0.215 0.000 0.775 109 G HN 0.282 nan 8.290 nan 0.000 0.543 113 K N 0.998 121.397 120.400 -0.002 0.000 2.283 113 K HA 0.079 4.398 4.320 -0.001 0.000 0.202 113 K C 1.505 178.115 176.600 0.016 0.000 1.048 113 K CA 1.275 57.566 56.287 0.006 0.000 0.948 113 K CB 0.190 32.682 32.500 -0.014 0.000 0.742 113 K HN 0.171 nan 8.250 nan 0.000 0.458 114 A N 0.601 123.431 122.820 0.017 0.000 2.308 114 A HA 0.261 4.580 4.320 -0.001 0.000 0.217 114 A C 1.153 178.761 177.584 0.040 0.000 1.216 114 A CA 0.461 52.511 52.037 0.021 0.000 0.864 114 A CB -0.080 18.925 19.000 0.008 0.000 0.902 114 A HN 0.323 nan 8.150 nan 0.000 0.499 115 G N -0.030 108.810 108.800 0.066 0.000 2.305 115 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.287 115 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.287 115 G C -0.027 174.921 174.900 0.081 0.000 1.036 115 G CA 0.684 45.831 45.100 0.079 0.000 0.887 115 G HN 0.691 nan 8.290 nan 0.000 0.505 116 Q N -0.722 119.141 119.800 0.105 0.000 2.306 116 Q HA 0.571 4.911 4.340 -0.001 0.000 0.269 116 Q C -2.185 173.917 176.000 0.169 0.000 1.053 116 Q CA -2.054 53.806 55.803 0.096 0.000 0.879 116 Q CB 0.998 29.772 28.738 0.061 0.000 1.344 116 Q HN 0.191 nan 8.270 nan 0.000 0.464 117 P HA -0.077 nan 4.420 nan 0.000 0.270 117 P C -0.545 176.951 177.300 0.328 0.000 1.227 117 P CA -0.015 63.173 63.100 0.148 0.000 0.788 117 P CB 0.354 32.099 31.700 0.075 0.000 0.926 118 W N -0.501 120.761 121.300 -0.063 0.000 3.220 118 W HA 0.150 4.809 4.660 -0.001 0.000 0.328 118 W C 1.622 178.071 176.519 -0.116 0.000 1.205 118 W CA 0.026 57.301 57.345 -0.117 0.000 1.773 118 W CB -0.955 28.388 29.460 -0.196 0.000 1.086 118 W HN 0.415 nan 8.180 nan 0.000 0.622 119 E N 1.029 121.314 120.200 0.141 0.000 2.086 119 E HA -0.262 4.087 4.350 -0.001 0.000 0.205 119 E C 1.841 178.467 176.600 0.044 0.000 1.027 119 E CA 2.148 58.591 56.400 0.071 0.000 0.830 119 E CB -0.238 29.490 29.700 0.047 0.000 0.751 119 E HN 0.139 nan 8.360 nan 0.000 0.456 120 K N -0.667 119.734 120.400 0.002 0.000 2.152 120 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 120 K C 1.811 178.376 176.600 -0.058 0.000 1.048 120 K CA 1.254 57.498 56.287 -0.071 0.000 0.933 120 K CB -0.069 32.340 32.500 -0.151 0.000 0.721 120 K HN 0.154 nan 8.250 nan 0.000 0.447 121 A N -0.018 122.772 122.820 -0.050 0.000 2.220 121 A HA 0.064 4.383 4.320 -0.001 0.000 0.211 121 A C 1.446 179.077 177.584 0.079 0.000 1.176 121 A CA 0.490 52.493 52.037 -0.056 0.000 0.834 121 A CB 0.379 19.236 19.000 -0.239 0.000 0.868 121 A HN -0.010 nan 8.150 nan 0.000 0.488 122 K N -1.639 118.788 120.400 0.045 0.000 2.502 122 K HA 0.334 4.653 4.320 -0.001 0.000 0.211 122 K C 1.050 177.582 176.600 -0.115 0.000 1.259 122 K CA 0.876 57.125 56.287 -0.064 0.000 0.983 122 K CB 0.666 32.991 32.500 -0.293 0.000 1.054 122 K HN 0.284 nan 8.250 nan 0.000 0.572 123 A N 1.465 124.265 122.820 -0.034 0.000 2.465 123 A HA 0.248 4.567 4.320 -0.001 0.000 0.255 123 A C 0.578 178.112 177.584 -0.082 0.000 1.274 123 A CA -0.523 51.469 52.037 -0.075 0.000 0.920 123 A CB -0.562 18.440 19.000 0.003 0.000 1.033 123 A HN 0.199 nan 8.150 nan 0.000 0.516 124 F N -0.349 119.587 119.950 -0.024 0.000 2.527 124 F HA 0.422 4.948 4.527 -0.001 0.000 0.316 124 F C -0.266 175.541 175.800 0.013 0.000 1.258 124 F CA -1.394 56.600 58.000 -0.011 0.000 1.314 124 F CB -0.254 38.739 39.000 -0.012 0.000 1.200 124 F HN -0.037 nan 8.300 nan 0.000 0.577 125 D N 1.071 121.625 120.400 0.257 0.000 2.425 125 D HA 0.058 4.698 4.640 -0.001 0.000 0.247 125 D C 0.230 176.585 176.300 0.092 0.000 1.147 125 D CA 0.613 54.687 54.000 0.122 0.000 0.879 125 D CB -0.045 40.844 40.800 0.149 0.000 1.179 125 D HN 0.615 nan 8.370 nan 0.000 0.456 126 N N 0.657 119.336 118.700 -0.035 0.000 2.741 126 N HA -0.211 4.528 4.740 -0.001 0.000 0.251 126 N C 0.419 175.848 175.510 -0.136 0.000 1.112 126 N CA 0.951 53.976 53.050 -0.041 0.000 0.750 126 N CB -1.491 37.031 38.487 0.058 0.000 1.119 126 N HN 0.463 nan 8.380 nan 0.000 0.561 127 S N -1.943 113.481 115.700 -0.459 0.000 2.660 127 S HA 0.178 4.647 4.470 -0.001 0.000 0.223 127 S C 0.819 175.209 174.600 -0.350 0.000 0.963 127 S CA 0.182 57.886 58.200 -0.826 0.000 0.932 127 S CB 0.175 62.385 63.200 -1.650 0.000 0.775 127 S HN 0.497 nan 8.310 nan 0.000 0.531 128 C N 2.466 121.637 119.300 -0.215 0.000 3.452 128 C HA 0.514 4.973 4.460 -0.001 0.000 0.251 128 C C -3.085 171.826 174.990 -0.131 0.000 1.160 128 C CA -2.033 56.899 59.018 -0.144 0.000 1.328 128 C CB -0.277 27.371 27.740 -0.152 0.000 1.819 128 C HN 0.278 nan 8.230 nan 0.000 0.543 129 P HA 0.335 nan 4.420 nan 0.000 0.271 129 P C -0.798 176.463 177.300 -0.065 0.000 1.216 129 P CA 0.047 63.118 63.100 -0.048 0.000 0.771 129 P CB 0.702 32.404 31.700 0.004 0.000 0.864 130 L N 2.982 124.163 121.223 -0.069 0.000 2.408 130 L HA 0.486 4.825 4.340 -0.001 0.000 0.268 130 L C 0.203 177.061 176.870 -0.019 0.000 0.986 130 L CA -0.289 54.502 54.840 -0.081 0.000 0.820 130 L CB 1.827 43.799 42.059 -0.145 0.000 1.303 130 L HN 0.388 nan 8.230 nan 0.000 0.411 131 S N 1.899 117.521 115.700 -0.129 0.000 2.686 131 S HA 0.806 5.275 4.470 -0.001 0.000 0.270 131 S C 0.331 174.756 174.600 -0.292 0.000 1.194 131 S CA -0.191 57.941 58.200 -0.113 0.000 0.990 131 S CB 0.936 64.158 63.200 0.036 0.000 1.029 131 S HN 0.891 nan 8.310 nan 0.000 0.560 132 G N -0.657 108.020 108.800 -0.206 0.000 2.539 132 G HA2 0.511 4.470 3.960 -0.001 0.000 0.258 132 G HA3 0.511 4.470 3.960 -0.001 0.000 0.258 132 G C -1.012 173.867 174.900 -0.035 0.000 1.202 132 G CA -0.752 44.229 45.100 -0.198 0.000 0.851 132 G HN 0.494 nan 8.290 nan 0.000 0.556 133 F N -0.604 119.435 119.950 0.148 0.000 2.397 133 F HA 0.476 5.002 4.527 -0.001 0.000 0.331 133 F C 0.707 176.674 175.800 0.279 0.000 1.090 133 F CA -0.510 57.605 58.000 0.192 0.000 1.065 133 F CB 1.843 40.867 39.000 0.040 0.000 1.184 133 F HN 0.099 nan 8.300 nan 0.000 0.499 134 I N 4.232 125.116 120.570 0.523 0.000 2.307 134 I HA 0.267 4.436 4.170 -0.001 0.000 0.289 134 I C -2.302 174.067 176.117 0.420 0.000 1.021 134 I CA -2.154 59.417 61.300 0.452 0.000 1.224 134 I CB 1.172 39.489 38.000 0.528 0.000 1.376 134 I HN 0.236 nan 8.210 nan 0.000 0.470 135 P HA -0.126 nan 4.420 nan 0.000 0.261 135 P C 0.621 178.105 177.300 0.306 0.000 1.165 135 P CA 0.297 63.547 63.100 0.249 0.000 0.759 135 P CB 0.751 32.574 31.700 0.204 0.000 0.772 136 A N 4.534 127.508 122.820 0.257 0.000 1.997 136 A HA -0.250 4.069 4.320 -0.001 0.000 0.221 136 A C 2.106 179.879 177.584 0.315 0.000 1.172 136 A CA 2.328 54.583 52.037 0.363 0.000 0.645 136 A CB -1.399 17.733 19.000 0.220 0.000 0.813 136 A HN 0.572 nan 8.150 nan 0.000 0.454 137 A N -0.319 122.634 122.820 0.220 0.000 1.897 137 A HA -0.084 4.235 4.320 -0.001 0.000 0.215 137 A C 1.794 179.483 177.584 0.175 0.000 1.181 137 A CA 1.323 53.463 52.037 0.172 0.000 0.620 137 A CB -0.388 18.688 19.000 0.126 0.000 0.821 137 A HN 0.619 nan 8.150 nan 0.000 0.443 138 E N -1.412 118.907 120.200 0.198 0.000 2.511 138 E HA 0.024 4.373 4.350 -0.001 0.000 0.196 138 E C -0.502 176.216 176.600 0.198 0.000 1.066 138 E CA -0.409 56.093 56.400 0.169 0.000 0.871 138 E CB -0.072 29.728 29.700 0.167 0.000 0.863 138 E HN 0.540 nan 8.360 nan 0.000 0.520 139 F N 2.998 123.013 119.950 0.108 0.000 2.466 139 F HA 0.015 4.541 4.527 -0.001 0.000 0.363 139 F C 0.365 176.162 175.800 -0.005 0.000 1.109 139 F CA -0.432 57.604 58.000 0.061 0.000 1.161 139 F CB 0.495 39.526 39.000 0.051 0.000 1.117 139 F HN -0.268 nan 8.300 nan 0.000 0.539 140 T N 3.353 117.622 114.554 -0.475 0.000 2.910 140 T HA 0.761 5.111 4.350 -0.001 0.000 0.323 140 T C 0.183 174.506 174.700 -0.627 0.000 1.091 140 T CA -0.017 61.848 62.100 -0.391 0.000 0.960 140 T CB 0.437 69.152 68.868 -0.255 0.000 1.024 140 T HN 1.027 nan 8.240 nan 0.000 0.509 141 G N 1.612 110.109 108.800 -0.504 0.000 2.345 141 G HA2 0.324 4.283 3.960 -0.001 0.000 0.285 141 G HA3 0.324 4.283 3.960 -0.001 0.000 0.285 141 G C -2.240 172.595 174.900 -0.108 0.000 1.297 141 G CA -0.835 44.025 45.100 -0.401 0.000 0.875 141 G HN 0.568 nan 8.290 nan 0.000 0.506 142 D N 0.276 120.695 120.400 0.033 0.000 2.440 142 D HA 0.555 5.194 4.640 -0.001 0.000 0.239 142 D C -1.470 174.959 176.300 0.214 0.000 1.084 142 D CA -1.895 52.182 54.000 0.128 0.000 0.843 142 D CB 2.450 43.284 40.800 0.056 0.000 1.097 142 D HN -0.071 nan 8.370 nan 0.000 0.531 143 P HA -0.188 nan 4.420 nan 0.000 0.216 143 P C 1.032 178.368 177.300 0.059 0.000 1.157 143 P CA 1.203 64.247 63.100 -0.093 0.000 0.880 143 P CB 0.391 31.889 31.700 -0.338 0.000 0.791 144 Q N -0.845 118.994 119.800 0.064 0.000 2.541 144 Q HA -0.028 4.311 4.340 -0.001 0.000 0.215 144 Q C 0.263 176.304 176.000 0.069 0.000 0.977 144 Q CA 0.856 56.697 55.803 0.064 0.000 0.934 144 Q CB -0.955 27.811 28.738 0.047 0.000 0.988 144 Q HN 0.245 nan 8.270 nan 0.000 0.521 145 N N -0.356 118.395 118.700 0.085 0.000 2.673 145 N HA 0.143 4.882 4.740 -0.001 0.000 0.265 145 N C -1.429 174.136 175.510 0.092 0.000 1.709 145 N CA 0.003 53.099 53.050 0.077 0.000 0.792 145 N CB 0.533 39.048 38.487 0.046 0.000 1.286 145 N HN -0.091 nan 8.380 nan 0.000 0.506 146 T N 0.339 114.976 114.554 0.138 0.000 2.887 146 T HA 0.350 4.699 4.350 -0.001 0.000 0.288 146 T C -0.071 174.723 174.700 0.156 0.000 1.021 146 T CA -0.119 62.079 62.100 0.163 0.000 1.000 146 T CB 1.874 70.924 68.868 0.302 0.000 1.034 146 T HN 0.053 nan 8.240 nan 0.000 0.467 147 T N 3.205 117.826 114.554 0.111 0.000 2.899 147 T HA 0.613 4.962 4.350 -0.001 0.000 0.295 147 T C -0.384 174.402 174.700 0.144 0.000 1.033 147 T CA -0.458 61.699 62.100 0.094 0.000 1.084 147 T CB 0.192 69.081 68.868 0.035 0.000 0.979 147 T HN 0.300 nan 8.240 nan 0.000 0.532 148 L N 2.303 123.590 121.223 0.107 0.000 2.505 148 L HA 0.577 4.916 4.340 -0.001 0.000 0.266 148 L C -0.459 176.445 176.870 0.056 0.000 0.954 148 L CA -0.741 54.165 54.840 0.109 0.000 0.852 148 L CB 2.187 44.294 42.059 0.080 0.000 1.282 148 L HN 0.849 nan 8.230 nan 0.000 0.403 149 S N 3.257 118.994 115.700 0.062 0.000 2.541 149 S HA 0.817 5.286 4.470 -0.001 0.000 0.271 149 S C -1.354 173.260 174.600 0.022 0.000 1.133 149 S CA -0.799 57.419 58.200 0.029 0.000 0.876 149 S CB 2.440 65.655 63.200 0.026 0.000 1.105 149 S HN 0.615 nan 8.310 nan 0.000 0.470 150 L N 1.754 122.968 121.223 -0.015 0.000 2.439 150 L HA 0.726 5.065 4.340 -0.001 0.000 0.270 150 L C -1.285 175.527 176.870 -0.097 0.000 0.972 150 L CA -0.153 54.647 54.840 -0.066 0.000 0.836 150 L CB 2.046 44.028 42.059 -0.129 0.000 1.255 150 L HN 0.902 nan 8.230 nan 0.000 0.404 151 S N 3.573 119.224 115.700 -0.081 0.000 2.472 151 S HA 0.702 5.171 4.470 -0.001 0.000 0.303 151 S C -0.756 173.790 174.600 -0.090 0.000 1.099 151 S CA -0.619 57.540 58.200 -0.069 0.000 1.077 151 S CB 2.049 65.233 63.200 -0.027 0.000 1.031 151 S HN 0.368 nan 8.310 nan 0.000 0.487 152 V N 3.702 123.567 119.914 -0.082 0.000 2.376 152 V HA 0.424 4.543 4.120 -0.001 0.000 0.287 152 V C -0.199 175.880 176.094 -0.026 0.000 1.015 152 V CA -0.940 61.322 62.300 -0.064 0.000 0.834 152 V CB 0.778 32.560 31.823 -0.067 0.000 1.001 152 V HN 0.989 nan 8.190 nan 0.000 0.428 153 N N 4.194 122.885 118.700 -0.015 0.000 2.740 153 N HA -0.217 4.522 4.740 -0.001 0.000 0.248 153 N C 1.231 176.739 175.510 -0.005 0.000 1.062 153 N CA 1.534 54.581 53.050 -0.005 0.000 0.704 153 N CB -1.112 37.374 38.487 -0.001 0.000 0.968 153 N HN 1.508 nan 8.380 nan 0.000 0.547 154 G N -0.727 108.069 108.800 -0.006 0.000 2.304 154 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.252 154 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.252 154 G C -0.102 174.795 174.900 -0.005 0.000 1.014 154 G CA 0.806 45.904 45.100 -0.004 0.000 0.619 154 G HN 0.795 nan 8.290 nan 0.000 0.525 155 E N 0.905 121.100 120.200 -0.008 0.000 2.301 155 E HA 0.609 4.958 4.350 -0.001 0.000 0.275 155 E C -0.136 176.457 176.600 -0.012 0.000 1.030 155 E CA -0.841 55.555 56.400 -0.006 0.000 0.852 155 E CB 1.133 30.832 29.700 -0.003 0.000 1.060 155 E HN 0.136 nan 8.360 nan 0.000 0.401 156 Q N 1.801 121.596 119.800 -0.007 0.000 2.297 156 Q HA 0.041 4.380 4.340 -0.001 0.000 0.267 156 Q C 0.138 176.136 176.000 -0.004 0.000 1.006 156 Q CA 0.254 56.053 55.803 -0.008 0.000 0.896 156 Q CB 0.732 29.468 28.738 -0.003 0.000 1.186 156 Q HN 0.512 nan 8.270 nan 0.000 0.392 157 R N 2.203 122.697 120.500 -0.010 0.000 2.119 157 R HA 0.222 4.561 4.340 -0.001 0.000 0.202 157 R C -0.142 176.181 176.300 0.038 0.000 1.114 157 R CA 0.783 56.895 56.100 0.021 0.000 1.089 157 R CB 0.483 30.790 30.300 0.012 0.000 1.000 157 R HN 0.652 nan 8.270 nan 0.000 0.487 158 Q N 0.813 120.624 119.800 0.018 0.000 2.337 158 Q HA 0.373 4.712 4.340 -0.001 0.000 0.270 158 Q C -1.316 174.682 176.000 -0.004 0.000 1.043 158 Q CA -0.520 55.291 55.803 0.013 0.000 0.794 158 Q CB 2.797 31.551 28.738 0.027 0.000 1.281 158 Q HN -0.164 nan 8.270 nan 0.000 0.446 159 Q N 1.090 120.884 119.800 -0.010 0.000 2.374 159 Q HA 0.626 4.965 4.340 -0.001 0.000 0.250 159 Q C -1.596 174.399 176.000 -0.008 0.000 0.918 159 Q CA -0.180 55.621 55.803 -0.004 0.000 0.778 159 Q CB 1.438 30.178 28.738 0.002 0.000 1.328 159 Q HN 0.806 nan 8.270 nan 0.000 0.445 160 G N 0.491 109.286 108.800 -0.009 0.000 2.782 160 G HA2 0.714 4.673 3.960 -0.001 0.000 0.304 160 G HA3 0.714 4.673 3.960 -0.001 0.000 0.304 160 G C -1.463 173.468 174.900 0.052 0.000 1.315 160 G CA -0.230 44.871 45.100 0.001 0.000 0.791 160 G HN 0.474 nan 8.290 nan 0.000 0.519 161 T N -1.615 113.007 114.554 0.114 0.000 2.933 161 T HA 0.479 4.828 4.350 -0.001 0.000 0.305 161 T C 1.269 176.143 174.700 0.290 0.000 1.092 161 T CA 0.604 62.800 62.100 0.158 0.000 1.008 161 T CB 1.316 70.251 68.868 0.112 0.000 1.102 161 T HN 1.085 nan 8.240 nan 0.000 0.469 162 T N 1.348 116.060 114.554 0.263 0.000 3.163 162 T HA 0.161 4.510 4.350 -0.001 0.000 0.260 162 T C 1.988 176.761 174.700 0.121 0.000 1.156 162 T CA 0.725 62.986 62.100 0.270 0.000 1.072 162 T CB -0.286 68.706 68.868 0.206 0.000 0.937 162 T HN 0.645 nan 8.240 nan 0.000 0.528 163 A N 1.505 124.394 122.820 0.115 0.000 1.968 163 A HA 0.099 4.419 4.320 -0.001 0.000 0.217 163 A C 1.081 178.678 177.584 0.022 0.000 1.169 163 A CA 0.541 52.610 52.037 0.053 0.000 0.638 163 A CB -0.270 18.762 19.000 0.054 0.000 0.812 163 A HN 0.515 nan 8.150 nan 0.000 0.446 167 H N 5.575 124.565 119.070 -0.133 0.000 3.145 167 H HA 0.163 4.718 4.556 -0.001 0.000 0.263 167 H C -0.338 174.937 175.328 -0.088 0.000 1.057 167 H CA 0.129 56.115 56.048 -0.103 0.000 1.477 167 H CB 0.142 29.834 29.762 -0.118 0.000 1.529 167 H HN 0.025 nan 8.280 nan 0.000 0.508 168 K N 3.154 123.556 120.400 0.004 0.000 2.397 168 K HA -0.011 4.308 4.320 -0.001 0.000 0.265 168 K C 1.788 178.412 176.600 0.040 0.000 0.982 168 K CA -0.222 56.069 56.287 0.006 0.000 0.931 168 K CB 0.820 33.325 32.500 0.007 0.000 0.943 168 K HN 0.529 nan 8.250 nan 0.000 0.501 169 I N 0.856 121.453 120.570 0.044 0.000 2.208 169 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 169 I C 2.265 178.417 176.117 0.057 0.000 1.097 169 I CA 1.168 62.504 61.300 0.060 0.000 1.363 169 I CB -0.272 37.784 38.000 0.094 0.000 1.051 169 I HN 0.366 nan 8.210 nan 0.000 0.413 170 V N 1.793 121.741 119.914 0.057 0.000 2.323 170 V HA -0.073 4.046 4.120 -0.001 0.000 0.244 170 V C -0.521 175.609 176.094 0.059 0.000 1.041 170 V CA 1.818 64.149 62.300 0.052 0.000 1.025 170 V CB -1.090 30.760 31.823 0.046 0.000 0.656 170 V HN 0.220 nan 8.190 nan 0.000 0.451 171 P HA -0.126 nan 4.420 nan 0.000 0.216 171 P C 1.893 179.266 177.300 0.120 0.000 1.153 171 P CA 1.341 64.494 63.100 0.088 0.000 0.848 171 P CB -0.174 31.577 31.700 0.085 0.000 0.787 172 L N -0.240 121.045 121.223 0.103 0.000 1.971 172 L HA -0.183 4.157 4.340 -0.001 0.000 0.215 172 L C 2.231 179.182 176.870 0.135 0.000 1.072 172 L CA 1.948 56.843 54.840 0.092 0.000 0.758 172 L CB -1.310 40.783 42.059 0.056 0.000 0.889 172 L HN -0.136 nan 8.230 nan 0.000 0.433 173 I N -0.529 120.093 120.570 0.088 0.000 2.361 173 I HA -0.299 3.870 4.170 -0.001 0.000 0.251 173 I C 2.559 178.726 176.117 0.084 0.000 1.133 173 I CA 1.058 62.401 61.300 0.072 0.000 1.413 173 I CB -0.738 37.279 38.000 0.029 0.000 1.073 173 I HN 0.413 nan 8.210 nan 0.000 0.424 174 A N 0.418 123.293 122.820 0.092 0.000 1.877 174 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 174 A C 1.466 179.099 177.584 0.082 0.000 1.186 174 A CA 0.897 52.980 52.037 0.077 0.000 0.620 174 A CB -0.800 18.246 19.000 0.078 0.000 0.822 174 A HN 0.416 nan 8.150 nan 0.000 0.443 178 K N 1.088 121.308 120.400 -0.301 0.000 2.217 178 K HA 0.284 4.604 4.320 -0.001 0.000 0.202 178 K C 0.726 176.839 176.600 -0.811 0.000 1.051 178 K CA 1.148 57.100 56.287 -0.557 0.000 0.952 178 K CB -0.358 31.679 32.500 -0.772 0.000 0.736 178 K HN 0.569 nan 8.250 nan 0.000 0.453 179 F N -0.516 119.057 119.950 -0.629 0.000 2.419 179 F HA 0.167 4.693 4.527 -0.001 0.000 0.283 179 F C 0.550 175.852 175.800 -0.829 0.000 1.044 179 F CA -0.202 57.262 58.000 -0.893 0.000 1.376 179 F CB 0.145 38.254 39.000 -1.484 0.000 1.131 179 F HN -0.223 nan 8.300 nan 0.000 0.585 180 F N -0.573 119.427 119.950 0.083 0.000 2.529 180 F HA 0.445 4.971 4.527 -0.001 0.000 0.320 180 F C 0.257 176.047 175.800 -0.016 0.000 1.118 180 F CA -1.882 56.130 58.000 0.020 0.000 0.915 180 F CB 0.478 39.489 39.000 0.018 0.000 1.161 180 F HN -0.304 nan 8.300 nan 0.000 0.445 181 T N 3.501 118.129 114.554 0.122 0.000 2.930 181 T HA 0.476 4.826 4.350 -0.001 0.000 0.306 181 T C -0.381 174.359 174.700 0.067 0.000 1.045 181 T CA -0.388 61.742 62.100 0.050 0.000 1.134 181 T CB 0.206 69.079 68.868 0.007 0.000 0.961 181 T HN 0.587 nan 8.240 nan 0.000 0.545 182 L N 4.254 125.495 121.223 0.029 0.000 2.307 182 L HA 0.547 4.886 4.340 -0.001 0.000 0.282 182 L C 0.751 177.607 176.870 -0.023 0.000 1.051 182 L CA -0.858 53.984 54.840 0.003 0.000 0.804 182 L CB 1.291 43.341 42.059 -0.015 0.000 1.197 182 L HN 0.678 nan 8.230 nan 0.000 0.431 183 K N 1.447 121.831 120.400 -0.028 0.000 2.258 183 K HA 0.672 4.991 4.320 -0.001 0.000 0.236 183 K C -0.425 176.144 176.600 -0.052 0.000 1.008 183 K CA -0.933 55.338 56.287 -0.027 0.000 0.869 183 K CB 1.857 34.355 32.500 -0.004 0.000 1.171 183 K HN 0.645 nan 8.250 nan 0.000 0.447 184 A N 0.484 123.288 122.820 -0.027 0.000 2.522 184 A HA 0.406 4.725 4.320 -0.001 0.000 0.256 184 A C 1.013 178.587 177.584 -0.016 0.000 1.086 184 A CA 1.148 53.165 52.037 -0.034 0.000 0.763 184 A CB -0.952 18.110 19.000 0.103 0.000 1.024 184 A HN 0.906 nan 8.150 nan 0.000 0.502 185 G N 2.336 111.025 108.800 -0.186 0.000 2.278 185 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.210 185 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.210 185 G C -0.029 174.819 174.900 -0.085 0.000 1.000 185 G CA 0.115 45.158 45.100 -0.096 0.000 0.635 185 G HN 0.744 nan 8.290 nan 0.000 0.495 186 D N 0.690 121.027 120.400 -0.104 0.000 2.414 186 D HA 0.503 5.142 4.640 -0.001 0.000 0.242 186 D C 0.362 176.566 176.300 -0.160 0.000 1.129 186 D CA 0.290 54.243 54.000 -0.078 0.000 0.885 186 D CB 1.850 42.606 40.800 -0.072 0.000 1.198 186 D HN 0.228 nan 8.370 nan 0.000 0.437 187 V N 2.032 121.893 119.914 -0.088 0.000 2.628 187 V HA 0.478 4.597 4.120 -0.001 0.000 0.306 187 V C -0.297 175.753 176.094 -0.073 0.000 1.045 187 V CA -0.846 61.399 62.300 -0.092 0.000 0.905 187 V CB 2.249 34.104 31.823 0.054 0.000 0.997 187 V HN 0.324 nan 8.190 nan 0.000 0.436 188 V N 6.270 126.139 119.914 -0.075 0.000 2.588 188 V HA 0.633 4.752 4.120 -0.001 0.000 0.304 188 V C -0.990 175.082 176.094 -0.038 0.000 1.042 188 V CA -0.484 61.774 62.300 -0.070 0.000 0.877 188 V CB 1.821 33.603 31.823 -0.068 0.000 0.996 188 V HN 0.726 nan 8.190 nan 0.000 0.425 189 L N 6.489 127.684 121.223 -0.047 0.000 2.275 189 L HA 0.442 4.781 4.340 -0.001 0.000 0.288 189 L C 1.712 178.587 176.870 0.009 0.000 1.046 189 L CA 0.045 54.881 54.840 -0.006 0.000 0.805 189 L CB 1.764 43.824 42.059 0.002 0.000 1.193 189 L HN 0.962 nan 8.230 nan 0.000 0.426 190 T N 0.137 114.727 114.554 0.060 0.000 2.590 190 T HA 0.212 4.562 4.350 -0.001 0.000 0.257 190 T C 0.772 175.555 174.700 0.138 0.000 1.080 190 T CA 0.664 62.816 62.100 0.086 0.000 1.180 190 T CB -0.022 68.918 68.868 0.120 0.000 0.865 190 T HN 0.758 nan 8.240 nan 0.000 0.403 191 G N -0.908 108.053 108.800 0.269 0.000 2.342 191 G HA2 0.460 4.419 3.960 -0.001 0.000 0.297 191 G HA3 0.460 4.419 3.960 -0.001 0.000 0.297 191 G C -1.501 173.652 174.900 0.422 0.000 1.313 191 G CA -0.147 45.176 45.100 0.372 0.000 0.830 191 G HN 0.416 nan 8.290 nan 0.000 0.506 192 T N 0.725 115.435 114.554 0.260 0.000 2.876 192 T HA 0.763 5.112 4.350 -0.001 0.000 0.289 192 T C -2.441 171.999 174.700 -0.433 0.000 1.014 192 T CA -1.212 60.821 62.100 -0.111 0.000 0.986 192 T CB 1.998 70.876 68.868 0.017 0.000 1.021 192 T HN 0.293 nan 8.240 nan 0.000 0.458 193 P HA 0.187 nan 4.420 nan 0.000 0.296 193 P C -0.550 176.651 177.300 -0.165 0.000 1.295 193 P CA -0.372 62.383 63.100 -0.574 0.000 0.754 193 P CB 0.386 31.825 31.700 -0.436 0.000 1.311 194 D N -1.918 118.444 120.400 -0.064 0.000 2.423 194 D HA 0.352 4.991 4.640 -0.001 0.000 0.255 194 D C 0.847 177.140 176.300 -0.012 0.000 1.174 194 D CA -0.324 53.670 54.000 -0.010 0.000 1.008 194 D CB 0.500 41.309 40.800 0.016 0.000 1.101 194 D HN 0.658 nan 8.370 nan 0.000 0.516 195 G N -1.132 107.666 108.800 -0.003 0.000 2.205 195 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.180 195 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.180 195 G C 0.203 175.103 174.900 -0.000 0.000 1.004 195 G CA -0.022 45.084 45.100 0.010 0.000 0.670 195 G HN 0.576 nan 8.290 nan 0.000 0.496 196 V N 1.256 121.136 119.914 -0.057 0.000 2.681 196 V HA 0.415 4.534 4.120 -0.001 0.000 0.306 196 V C 1.245 177.067 176.094 -0.452 0.000 1.077 196 V CA 1.621 63.782 62.300 -0.233 0.000 1.224 196 V CB 0.846 32.601 31.823 -0.113 0.000 0.879 196 V HN 1.131 nan 8.190 nan 0.000 0.494 197 G N 5.839 114.079 108.800 -0.933 0.000 2.788 197 G HA2 0.698 4.657 3.960 -0.001 0.000 0.293 197 G HA3 0.698 4.657 3.960 -0.001 0.000 0.293 197 G C -3.353 170.954 174.900 -0.988 0.000 1.392 197 G CA -1.220 43.363 45.100 -0.860 0.000 0.810 197 G HN 0.491 nan 8.290 nan 0.000 0.508 198 P HA 0.530 nan 4.420 nan 0.000 0.274 198 P C -0.763 176.597 177.300 0.099 0.000 1.256 198 P CA -0.374 62.690 63.100 -0.060 0.000 0.795 198 P CB 0.995 32.717 31.700 0.038 0.000 1.038 199 L N 1.343 122.647 121.223 0.135 0.000 2.482 199 L HA 0.371 4.710 4.340 -0.001 0.000 0.269 199 L C -0.226 176.696 176.870 0.086 0.000 0.967 199 L CA -0.400 54.519 54.840 0.132 0.000 0.851 199 L CB 1.942 44.098 42.059 0.162 0.000 1.242 199 L HN 0.368 nan 8.230 nan 0.000 0.404 200 Q N 0.670 120.505 119.800 0.060 0.000 2.418 200 Q HA 0.508 4.847 4.340 -0.001 0.000 0.276 200 Q C -0.429 175.590 176.000 0.032 0.000 1.081 200 Q CA -0.616 55.210 55.803 0.039 0.000 0.864 200 Q CB 2.212 30.967 28.738 0.028 0.000 1.384 200 Q HN 0.511 nan 8.270 nan 0.000 0.467 201 S N -0.112 115.600 115.700 0.020 0.000 2.563 201 S HA 0.315 4.784 4.470 -0.001 0.000 0.284 201 S C 0.945 175.554 174.600 0.016 0.000 1.331 201 S CA 0.950 59.160 58.200 0.017 0.000 1.047 201 S CB 0.242 63.447 63.200 0.007 0.000 0.859 201 S HN 0.899 nan 8.310 nan 0.000 0.514 202 G N 2.485 111.294 108.800 0.015 0.000 2.268 202 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.240 202 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.240 202 G C -0.245 174.664 174.900 0.014 0.000 1.010 202 G CA -0.012 45.095 45.100 0.013 0.000 0.618 202 G HN 0.675 nan 8.290 nan 0.000 0.516 203 D N 1.520 121.931 120.400 0.019 0.000 2.472 203 D HA 0.308 4.947 4.640 -0.001 0.000 0.237 203 D C 0.371 176.678 176.300 0.012 0.000 1.141 203 D CA 0.534 54.544 54.000 0.016 0.000 0.875 203 D CB 0.678 41.493 40.800 0.024 0.000 1.192 203 D HN 0.319 nan 8.370 nan 0.000 0.450 204 E N 1.413 121.616 120.200 0.006 0.000 2.109 204 E HA 0.257 4.606 4.350 -0.001 0.000 0.278 204 E C -0.858 175.739 176.600 -0.004 0.000 0.954 204 E CA -0.794 55.608 56.400 0.004 0.000 0.779 204 E CB 1.481 31.183 29.700 0.005 0.000 1.093 204 E HN 0.168 nan 8.360 nan 0.000 0.401 205 L N 3.579 124.800 121.223 -0.002 0.000 2.322 205 L HA 0.424 4.764 4.340 -0.001 0.000 0.281 205 L C -0.586 176.283 176.870 -0.001 0.000 1.014 205 L CA -0.208 54.623 54.840 -0.016 0.000 0.815 205 L CB 2.021 44.070 42.059 -0.016 0.000 1.247 205 L HN 0.341 nan 8.230 nan 0.000 0.421 206 T N 4.797 119.347 114.554 -0.006 0.000 2.906 206 T HA 0.523 4.872 4.350 -0.001 0.000 0.302 206 T C -1.383 173.334 174.700 0.028 0.000 1.002 206 T CA -0.405 61.710 62.100 0.024 0.000 0.988 206 T CB 0.759 69.644 68.868 0.028 0.000 0.972 206 T HN 0.541 nan 8.240 nan 0.000 0.447 207 V N 5.104 125.057 119.914 0.064 0.000 2.612 207 V HA 0.866 4.985 4.120 -0.001 0.000 0.301 207 V C -0.429 175.756 176.094 0.152 0.000 1.046 207 V CA 0.021 62.371 62.300 0.084 0.000 0.946 207 V CB 2.070 33.945 31.823 0.087 0.000 1.003 207 V HN 1.049 nan 8.190 nan 0.000 0.459 208 T N 7.006 121.651 114.554 0.152 0.000 2.886 208 T HA 0.566 4.915 4.350 -0.001 0.000 0.292 208 T C -1.240 173.615 174.700 0.258 0.000 1.012 208 T CA -0.099 62.114 62.100 0.188 0.000 0.982 208 T CB 1.250 70.180 68.868 0.104 0.000 1.018 208 T HN 0.738 nan 8.240 nan 0.000 0.451 209 F N 2.850 122.853 119.950 0.089 0.000 2.716 209 F HA 0.462 4.988 4.527 -0.001 0.000 0.354 209 F C -0.231 175.606 175.800 0.061 0.000 1.168 209 F CA -0.948 57.106 58.000 0.090 0.000 1.045 209 F CB 0.638 39.713 39.000 0.125 0.000 1.311 209 F HN 0.559 nan 8.300 nan 0.000 0.477 210 D N 4.681 125.028 120.400 -0.087 0.000 5.175 210 D HA -0.160 4.479 4.640 -0.001 0.000 0.188 210 D C 1.325 177.331 176.300 -0.490 0.000 1.098 210 D CA 2.485 56.342 54.000 -0.239 0.000 0.982 210 D CB -0.230 40.478 40.800 -0.154 0.000 1.103 210 D HN 1.510 nan 8.370 nan 0.000 0.615 211 G N 3.213 111.773 108.800 -0.400 0.000 2.245 211 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.264 211 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.264 211 G C 0.227 174.715 174.900 -0.688 0.000 0.985 211 G CA 0.720 45.492 45.100 -0.546 0.000 0.625 211 G HN 0.776 nan 8.290 nan 0.000 0.536 212 H N 0.103 118.928 119.070 -0.409 0.000 2.529 212 H HA 0.740 5.295 4.556 -0.001 0.000 0.348 212 H C -0.383 174.898 175.328 -0.078 0.000 1.079 212 H CA 0.183 55.991 56.048 -0.400 0.000 1.198 212 H CB 1.821 31.005 29.762 -0.962 0.000 1.521 212 H HN 0.241 nan 8.280 nan 0.000 0.514 213 S N 2.733 118.581 115.700 0.246 0.000 2.638 213 S HA 0.780 5.249 4.470 -0.001 0.000 0.302 213 S C -1.015 173.833 174.600 0.413 0.000 1.096 213 S CA -0.696 57.668 58.200 0.273 0.000 0.953 213 S CB 1.189 64.482 63.200 0.156 0.000 1.107 213 S HN 0.541 nan 8.310 nan 0.000 0.503 214 L N 1.794 123.192 121.223 0.292 0.000 2.591 214 L HA 0.629 4.969 4.340 -0.001 0.000 0.257 214 L C -1.487 175.457 176.870 0.124 0.000 0.935 214 L CA -0.124 54.848 54.840 0.219 0.000 0.873 214 L CB 2.154 44.359 42.059 0.244 0.000 1.397 214 L HN 0.760 nan 8.230 nan 0.000 0.414 215 T N 1.651 116.250 114.554 0.076 0.000 2.900 215 T HA 0.754 5.104 4.350 -0.001 0.000 0.295 215 T C -0.899 173.819 174.700 0.029 0.000 1.044 215 T CA -0.346 61.783 62.100 0.049 0.000 0.995 215 T CB 2.048 70.942 68.868 0.042 0.000 1.072 215 T HN 0.760 nan 8.240 nan 0.000 0.473 216 T N 0.658 115.226 114.554 0.023 0.000 2.649 216 T HA 0.722 5.072 4.350 -0.001 0.000 0.305 216 T C -1.809 172.901 174.700 0.016 0.000 1.409 216 T CA -0.765 61.345 62.100 0.017 0.000 1.021 216 T CB 1.213 70.091 68.868 0.017 0.000 1.726 216 T HN 0.915 nan 8.240 nan 0.000 0.475 217 R N -0.406 120.104 120.500 0.017 0.000 2.795 217 R HA 0.824 5.163 4.340 -0.001 0.000 0.268 217 R C -1.779 174.536 176.300 0.025 0.000 1.041 217 R CA -0.974 55.137 56.100 0.018 0.000 0.927 217 R CB 0.971 31.280 30.300 0.015 0.000 1.235 217 R HN 0.354 nan 8.270 nan 0.000 0.463 218 V N 2.429 122.360 119.914 0.027 0.000 2.394 218 V HA 0.316 4.435 4.120 -0.001 0.000 0.282 218 V C 0.796 176.906 176.094 0.027 0.000 1.031 218 V CA -0.942 61.379 62.300 0.035 0.000 0.881 218 V CB 1.066 32.914 31.823 0.042 0.000 0.982 218 V HN 0.532 nan 8.190 nan 0.000 0.451 219 L N 0.000 121.239 121.223 0.027 0.000 2.949 219 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 219 L CA 0.000 54.851 54.840 0.019 0.000 0.813 219 L CB 0.000 42.071 42.059 0.020 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502