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 1jir_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.118 176.117 0.001 0.000 1.063 16 I CA 0.000 61.303 61.300 0.006 0.000 1.566 16 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 17 V N 4.253 124.180 119.914 0.021 0.000 2.427 17 V HA 0.715 4.835 4.120 -0.000 0.000 0.286 17 V C 1.129 177.236 176.094 0.022 0.000 1.034 17 V CA 0.435 62.744 62.300 0.015 0.000 0.893 17 V CB 1.349 33.185 31.823 0.021 0.000 0.982 17 V HN 1.124 nan 8.190 nan 0.000 0.452 18 G N 3.542 112.349 108.800 0.010 0.000 2.160 18 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.251 18 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.251 18 G C 0.460 175.380 174.900 0.034 0.000 1.008 18 G CA 0.229 45.334 45.100 0.009 0.000 0.724 18 G HN 1.293 nan 8.290 nan 0.000 0.514 19 G N -0.779 108.040 108.800 0.032 0.000 2.702 19 G HA2 0.889 4.849 3.960 -0.000 0.000 0.254 19 G HA3 0.889 4.849 3.960 -0.000 0.000 0.254 19 G C -0.355 174.610 174.900 0.109 0.000 1.380 19 G CA -0.383 44.745 45.100 0.047 0.000 1.042 19 G HN 1.312 nan 8.290 nan 0.000 0.557 20 Y N -3.316 116.969 120.300 -0.025 0.000 2.615 20 Y HA 0.682 5.232 4.550 -0.000 0.000 0.341 20 Y C -0.198 175.679 175.900 -0.038 0.000 1.089 20 Y CA -1.431 56.654 58.100 -0.026 0.000 1.049 20 Y CB 0.596 39.043 38.460 -0.022 0.000 1.296 20 Y HN 0.402 nan 8.280 nan 0.000 0.470 21 T N 1.716 116.315 114.554 0.075 0.000 2.769 21 T HA 0.093 4.443 4.350 -0.000 0.000 0.293 21 T C 0.828 175.540 174.700 0.020 0.000 0.931 21 T CA -0.223 61.870 62.100 -0.011 0.000 1.139 21 T CB 0.107 68.997 68.868 0.037 0.000 0.881 21 T HN 0.910 nan 8.240 nan 0.000 0.532 22 c N 2.770 121.285 118.600 -0.143 0.000 2.413 22 c HA 0.310 4.880 4.570 -0.000 0.000 0.276 22 c C 1.704 175.802 174.090 0.014 0.000 1.248 22 c CA 0.396 56.671 56.329 -0.090 0.000 1.742 22 c CB -1.672 40.720 42.510 -0.196 0.000 2.017 22 c HN 1.240 nan 8.230 nan 0.000 0.481 23 G N -0.722 108.074 108.800 -0.006 0.000 2.770 23 G HA2 0.411 4.371 3.960 -0.000 0.000 0.686 23 G HA3 0.411 4.371 3.960 -0.000 0.000 0.686 23 G C -0.446 174.453 174.900 -0.002 0.000 1.180 23 G CA -0.479 44.630 45.100 0.014 0.000 0.767 23 G HN 1.116 nan 8.290 nan 0.000 0.646 24 A N 2.250 125.077 122.820 0.013 0.000 2.553 24 A HA 0.457 4.777 4.320 -0.000 0.000 0.258 24 A C 1.513 179.102 177.584 0.008 0.000 1.069 24 A CA 1.164 53.212 52.037 0.019 0.000 0.767 24 A CB -0.313 18.704 19.000 0.029 0.000 0.997 24 A HN 1.976 nan 8.150 nan 0.000 0.512 25 N N 1.140 119.841 118.700 0.002 0.000 2.741 25 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 25 N C 0.869 176.362 175.510 -0.029 0.000 1.115 25 N CA 1.507 54.551 53.050 -0.010 0.000 0.724 25 N CB -1.740 36.753 38.487 0.010 0.000 1.090 25 N HN 1.044 nan 8.380 nan 0.000 0.558 26 T N -3.731 110.796 114.554 -0.045 0.000 3.088 26 T HA 0.198 4.548 4.350 -0.000 0.000 0.259 26 T C 0.889 175.540 174.700 -0.082 0.000 1.122 26 T CA 0.458 62.537 62.100 -0.036 0.000 1.095 26 T CB 0.408 69.268 68.868 -0.013 0.000 0.930 26 T HN 0.056 nan 8.240 nan 0.000 0.508 27 V N 3.479 123.281 119.914 -0.186 0.000 2.320 27 V HA 0.288 4.408 4.120 -0.000 0.000 0.257 27 V C -1.565 174.252 176.094 -0.462 0.000 0.996 27 V CA -1.706 60.338 62.300 -0.427 0.000 0.928 27 V CB 1.059 32.574 31.823 -0.514 0.000 1.169 27 V HN 0.162 nan 8.190 nan 0.000 0.475 28 P HA -0.168 nan 4.420 nan 0.000 0.223 28 P C 1.038 178.312 177.300 -0.044 0.000 1.144 28 P CA 1.380 64.430 63.100 -0.084 0.000 0.783 28 P CB 0.080 31.798 31.700 0.030 0.000 0.771 29 Y N -1.356 118.967 120.300 0.038 0.000 2.482 29 Y HA 0.380 4.930 4.550 -0.000 0.000 0.270 29 Y C 1.213 177.147 175.900 0.058 0.000 1.152 29 Y CA -1.040 57.089 58.100 0.048 0.000 1.292 29 Y CB -1.257 37.228 38.460 0.041 0.000 1.070 29 Y HN -0.137 nan 8.280 nan 0.000 0.528 30 Q N 2.790 122.423 119.800 -0.278 0.000 2.313 30 Q HA 0.417 4.757 4.340 -0.000 0.000 0.266 30 Q C -0.476 175.588 176.000 0.106 0.000 0.989 30 Q CA -0.409 55.335 55.803 -0.099 0.000 0.890 30 Q CB 1.268 29.837 28.738 -0.283 0.000 1.200 30 Q HN 0.357 nan 8.270 nan 0.000 0.396 31 V N 0.853 120.877 119.914 0.184 0.000 3.001 31 V HA 0.852 4.972 4.120 -0.000 0.000 0.314 31 V C -0.811 175.447 176.094 0.273 0.000 1.099 31 V CA -0.702 61.718 62.300 0.201 0.000 0.989 31 V CB 2.119 34.006 31.823 0.106 0.000 1.040 31 V HN 0.726 nan 8.190 nan 0.000 0.434 32 S N 2.914 118.681 115.700 0.113 0.000 2.473 32 S HA 0.709 5.179 4.470 -0.000 0.000 0.307 32 S C -0.738 173.729 174.600 -0.223 0.000 1.094 32 S CA -0.748 57.449 58.200 -0.006 0.000 1.070 32 S CB 0.698 63.696 63.200 -0.337 0.000 1.019 32 S HN 0.801 nan 8.310 nan 0.000 0.480 33 L N 5.405 126.345 121.223 -0.472 0.000 2.264 33 L HA 0.513 4.853 4.340 -0.000 0.000 0.289 33 L C 0.636 176.956 176.870 -0.916 0.000 1.044 33 L CA -0.612 53.784 54.840 -0.740 0.000 0.807 33 L CB 0.873 42.283 42.059 -1.083 0.000 1.192 33 L HN 0.664 nan 8.230 nan 0.000 0.425 38 G N 0.616 109.351 108.800 -0.109 0.000 2.175 38 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.244 38 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.244 38 G C -0.175 174.831 174.900 0.176 0.000 0.982 38 G CA 0.767 45.893 45.100 0.044 0.000 0.641 38 G HN 2.158 nan 8.290 nan 0.000 0.527 39 Y N -2.949 117.320 120.300 -0.051 0.000 2.687 39 Y HA 0.648 5.198 4.550 -0.000 0.000 0.338 39 Y C -0.612 175.279 175.900 -0.015 0.000 1.189 39 Y CA -1.472 56.599 58.100 -0.047 0.000 1.097 39 Y CB 0.085 38.517 38.460 -0.047 0.000 1.342 39 Y HN 0.493 nan 8.280 nan 0.000 0.461 40 H N 3.030 122.039 119.070 -0.101 0.000 2.848 40 H HA 0.369 4.925 4.556 -0.000 0.000 0.317 40 H C -0.048 175.239 175.328 -0.068 0.000 1.046 40 H CA 0.291 56.203 56.048 -0.226 0.000 1.470 40 H CB 0.562 30.165 29.762 -0.264 0.000 1.483 40 H HN 0.658 nan 8.280 nan 0.000 0.548 41 F N 1.101 120.551 119.950 -0.832 0.000 2.789 41 F HA 0.443 4.969 4.527 -0.000 0.000 0.320 41 F C -0.446 175.060 175.800 -0.490 0.000 1.079 41 F CA -0.725 56.969 58.000 -0.510 0.000 1.205 41 F CB 0.063 38.833 39.000 -0.383 0.000 1.046 41 F HN 0.440 nan 8.300 nan 0.000 0.586 42 c N 0.676 118.587 118.600 -1.149 0.000 3.307 42 c HA 0.746 5.316 4.570 -0.000 0.000 0.333 42 c C 0.624 174.514 174.090 -0.334 0.000 1.291 42 c CA -0.643 55.356 56.329 -0.549 0.000 1.273 42 c CB 1.134 43.398 42.510 -0.410 0.000 1.580 42 c HN 0.701 nan 8.230 nan 0.000 0.481 43 G N 0.069 108.877 108.800 0.013 0.000 2.531 43 G HA2 0.812 4.772 3.960 -0.000 0.000 0.313 43 G HA3 0.812 4.772 3.960 -0.000 0.000 0.313 43 G C -0.236 174.697 174.900 0.055 0.000 1.238 43 G CA 0.214 45.411 45.100 0.162 0.000 0.994 43 G HN 1.425 nan 8.290 nan 0.000 0.493 44 G N -1.856 107.008 108.800 0.105 0.000 2.559 44 G HA2 0.524 4.484 3.960 -0.000 0.000 0.291 44 G HA3 0.524 4.484 3.960 -0.000 0.000 0.291 44 G C -1.392 173.594 174.900 0.144 0.000 1.424 44 G CA -0.316 44.840 45.100 0.092 0.000 0.786 44 G HN 0.854 nan 8.290 nan 0.000 0.485 45 S N -0.593 115.199 115.700 0.154 0.000 2.532 45 S HA 0.507 4.977 4.470 -0.000 0.000 0.299 45 S C -0.862 173.845 174.600 0.178 0.000 1.105 45 S CA -0.486 57.837 58.200 0.205 0.000 1.018 45 S CB 1.695 65.010 63.200 0.191 0.000 1.021 45 S HN 0.733 nan 8.310 nan 0.000 0.483 46 L N 5.119 126.461 121.223 0.199 0.000 2.315 46 L HA 0.446 4.786 4.340 -0.000 0.000 0.283 46 L C 0.682 177.643 176.870 0.152 0.000 1.089 46 L CA 0.134 55.075 54.840 0.168 0.000 0.833 46 L CB 0.091 42.245 42.059 0.158 0.000 1.170 46 L HN 0.821 nan 8.230 nan 0.000 0.442 47 I N 1.957 122.613 120.570 0.143 0.000 3.645 47 I HA 0.286 4.456 4.170 -0.000 0.000 0.300 47 I C 0.392 176.570 176.117 0.101 0.000 1.260 47 I CA -0.012 61.350 61.300 0.103 0.000 1.365 47 I CB -0.302 37.748 38.000 0.082 0.000 1.077 47 I HN 0.730 nan 8.210 nan 0.000 0.439 48 N N 0.191 118.977 118.700 0.142 0.000 3.308 48 N HA 0.038 4.778 4.740 -0.000 0.000 0.276 48 N C 0.338 175.933 175.510 0.141 0.000 1.533 48 N CA 0.088 53.219 53.050 0.134 0.000 0.878 48 N CB 0.885 39.451 38.487 0.131 0.000 1.566 48 N HN -0.051 nan 8.380 nan 0.000 0.546 49 S N -0.770 115.000 115.700 0.116 0.000 2.419 49 S HA -0.198 4.272 4.470 -0.000 0.000 0.235 49 S C 0.982 175.623 174.600 0.068 0.000 1.019 49 S CA 1.238 59.489 58.200 0.084 0.000 0.982 49 S CB -0.439 62.799 63.200 0.064 0.000 0.789 49 S HN 0.634 nan 8.310 nan 0.000 0.490 50 Q N -1.163 118.700 119.800 0.104 0.000 2.164 50 Q HA 0.284 4.624 4.340 -0.000 0.000 0.226 50 Q C -1.284 174.605 176.000 -0.186 0.000 0.813 50 Q CA -0.247 55.527 55.803 -0.047 0.000 0.978 50 Q CB 0.662 29.336 28.738 -0.105 0.000 1.149 50 Q HN 0.622 nan 8.270 nan 0.000 0.489 51 W N 0.276 121.586 121.300 0.016 0.000 2.915 51 W HA 0.540 5.200 4.660 -0.000 0.000 0.337 51 W C -0.804 175.733 176.519 0.030 0.000 1.102 51 W CA -0.618 56.737 57.345 0.016 0.000 1.224 51 W CB 1.436 30.897 29.460 0.003 0.000 1.416 51 W HN -0.355 nan 8.180 nan 0.000 0.503 52 V N 3.109 123.196 119.914 0.289 0.000 2.680 52 V HA 0.625 4.745 4.120 -0.000 0.000 0.309 52 V C -0.661 175.560 176.094 0.211 0.000 1.052 52 V CA -1.146 61.272 62.300 0.195 0.000 0.908 52 V CB 1.887 33.778 31.823 0.113 0.000 1.001 52 V HN 0.281 nan 8.190 nan 0.000 0.431 53 V N 2.891 122.905 119.914 0.167 0.000 2.459 53 V HA 0.785 4.905 4.120 -0.000 0.000 0.295 53 V C 0.059 176.222 176.094 0.115 0.000 1.029 53 V CA 0.006 62.397 62.300 0.152 0.000 0.874 53 V CB 1.633 33.538 31.823 0.138 0.000 0.985 53 V HN 0.967 nan 8.190 nan 0.000 0.438 54 S N 2.687 118.443 115.700 0.093 0.000 2.880 54 S HA 0.882 5.352 4.470 -0.000 0.000 0.308 54 S C -0.655 173.954 174.600 0.016 0.000 1.195 54 S CA 0.095 58.324 58.200 0.047 0.000 0.866 54 S CB 1.729 64.939 63.200 0.016 0.000 1.254 54 S HN 1.172 nan 8.310 nan 0.000 0.571 55 A N 0.639 123.435 122.820 -0.041 0.000 2.310 55 A HA 0.739 5.059 4.320 -0.000 0.000 0.299 55 A C 1.183 178.671 177.584 -0.160 0.000 1.147 55 A CA 0.159 52.148 52.037 -0.080 0.000 0.818 55 A CB 0.391 19.327 19.000 -0.107 0.000 1.096 55 A HN 1.343 nan 8.150 nan 0.000 0.495 56 A N 1.331 124.011 122.820 -0.234 0.000 1.933 56 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 56 A C 1.751 179.063 177.584 -0.454 0.000 1.175 56 A CA 1.809 53.565 52.037 -0.469 0.000 0.628 56 A CB -0.960 17.445 19.000 -0.990 0.000 0.814 56 A HN 1.099 nan 8.150 nan 0.000 0.444 57 H N -2.034 116.836 119.070 -0.333 0.000 2.563 57 H HA 0.006 4.561 4.556 -0.000 0.000 0.272 57 H C 1.411 176.777 175.328 0.063 0.000 1.005 57 H CA 1.195 57.223 56.048 -0.034 0.000 1.171 57 H CB -0.731 29.107 29.762 0.126 0.000 1.351 57 H HN 0.403 nan 8.280 nan 0.000 0.602 58 c N 0.671 119.104 118.600 -0.278 0.000 2.618 58 c HA 0.077 4.647 4.570 -0.000 0.000 0.264 58 c C 1.023 175.160 174.090 0.079 0.000 1.334 58 c CA -0.626 55.653 56.329 -0.083 0.000 1.731 58 c CB -1.744 40.710 42.510 -0.093 0.000 1.852 58 c HN 0.585 nan 8.230 nan 0.000 0.566 59 Y N 3.887 124.158 120.300 -0.048 0.000 2.788 59 Y HA 0.264 4.814 4.550 -0.000 0.000 0.341 59 Y C 0.464 176.330 175.900 -0.055 0.000 1.258 59 Y CA 0.752 58.836 58.100 -0.026 0.000 1.503 59 Y CB 0.229 38.665 38.460 -0.040 0.000 1.325 59 Y HN 0.467 nan 8.280 nan 0.000 0.614 60 K N 2.428 122.039 120.400 -1.316 0.000 2.774 60 K HA 0.335 4.655 4.320 -0.000 0.000 0.283 60 K C -1.585 174.473 176.600 -0.903 0.000 1.050 60 K CA -0.454 55.229 56.287 -1.007 0.000 0.872 60 K CB 0.116 32.248 32.500 -0.613 0.000 1.434 60 K HN 0.694 nan 8.250 nan 0.000 0.372 61 S N 0.144 115.516 115.700 -0.546 0.000 2.603 61 S HA 0.556 5.026 4.470 -0.000 0.000 0.268 61 S C 0.804 175.270 174.600 -0.223 0.000 1.317 61 S CA 0.346 58.374 58.200 -0.286 0.000 1.012 61 S CB 0.688 63.811 63.200 -0.128 0.000 0.926 61 S HN 1.817 nan 8.310 nan 0.000 0.539 62 G N 1.229 109.944 108.800 -0.142 0.000 2.462 62 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.283 62 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.283 62 G C -0.462 174.369 174.900 -0.115 0.000 1.043 62 G CA -0.076 44.956 45.100 -0.113 0.000 1.300 62 G HN 0.836 nan 8.290 nan 0.000 0.518 63 I N 0.400 120.920 120.570 -0.083 0.000 2.433 63 I HA 0.428 4.597 4.170 -0.000 0.000 0.292 63 I C 0.316 176.395 176.117 -0.062 0.000 1.001 63 I CA -0.691 60.587 61.300 -0.036 0.000 1.119 63 I CB 2.102 40.106 38.000 0.007 0.000 1.289 63 I HN 0.392 nan 8.210 nan 0.000 0.438 64 Q N 5.782 125.527 119.800 -0.091 0.000 2.341 64 Q HA 0.453 4.793 4.340 -0.000 0.000 0.268 64 Q C -1.566 174.337 176.000 -0.162 0.000 1.013 64 Q CA -0.683 55.046 55.803 -0.124 0.000 0.798 64 Q CB 2.024 30.661 28.738 -0.168 0.000 1.253 64 Q HN 0.500 nan 8.270 nan 0.000 0.457 65 V N 5.354 125.203 119.914 -0.109 0.000 2.432 65 V HA 0.343 4.462 4.120 -0.000 0.000 0.271 65 V C 0.016 176.072 176.094 -0.064 0.000 1.046 65 V CA -0.334 61.909 62.300 -0.095 0.000 0.945 65 V CB 0.833 32.629 31.823 -0.044 0.000 0.992 65 V HN 0.682 nan 8.190 nan 0.000 0.471 66 R N 6.149 126.590 120.500 -0.098 0.000 2.246 66 R HA 0.595 4.935 4.340 -0.000 0.000 0.332 66 R C -0.863 175.483 176.300 0.076 0.000 0.974 66 R CA -0.433 55.661 56.100 -0.010 0.000 0.837 66 R CB 1.215 31.373 30.300 -0.237 0.000 1.145 66 R HN 0.562 nan 8.270 nan 0.000 0.467 70 E N 0.374 120.678 120.200 0.173 0.000 2.373 70 E HA 0.420 4.770 4.350 -0.000 0.000 0.263 70 E C 0.132 176.932 176.600 0.334 0.000 1.073 70 E CA -0.021 56.502 56.400 0.205 0.000 0.894 70 E CB 2.412 32.169 29.700 0.095 0.000 1.008 70 E HN 0.222 nan 8.360 nan 0.000 0.420 71 D N 0.143 120.716 120.400 0.289 0.000 2.797 71 D HA -0.062 4.578 4.640 -0.000 0.000 0.151 71 D C -0.323 176.188 176.300 0.350 0.000 1.472 71 D CA -0.220 53.967 54.000 0.311 0.000 1.553 71 D CB 0.108 40.997 40.800 0.148 0.000 1.590 71 D HN 0.250 nan 8.370 nan 0.000 0.217 72 N N 1.315 120.117 118.700 0.170 0.000 2.401 72 N HA 0.094 4.834 4.740 -0.000 0.000 0.255 72 N C 1.072 176.584 175.510 0.004 0.000 1.110 72 N CA -0.052 53.063 53.050 0.109 0.000 0.949 72 N CB 0.518 39.047 38.487 0.070 0.000 1.110 72 N HN 0.478 nan 8.380 nan 0.000 0.490 73 I N 0.276 120.758 120.570 -0.146 0.000 3.564 73 I HA 0.105 4.275 4.170 -0.000 0.000 0.294 73 I C 0.384 176.403 176.117 -0.163 0.000 1.289 73 I CA 0.289 61.399 61.300 -0.316 0.000 1.325 73 I CB -0.061 37.484 38.000 -0.757 0.000 1.039 73 I HN 0.209 nan 8.210 nan 0.000 0.474 74 N N 0.876 119.533 118.700 -0.071 0.000 2.322 74 N HA 0.220 4.960 4.740 -0.000 0.000 0.181 74 N C 0.061 175.573 175.510 0.004 0.000 1.088 74 N CA 0.370 53.403 53.050 -0.028 0.000 0.885 74 N CB 1.619 40.101 38.487 -0.008 0.000 1.013 74 N HN 0.192 nan 8.380 nan 0.000 0.472 75 V N 1.466 121.388 119.914 0.014 0.000 2.604 75 V HA 0.323 4.443 4.120 -0.000 0.000 0.305 75 V C -0.037 176.079 176.094 0.037 0.000 1.043 75 V CA -0.852 61.464 62.300 0.026 0.000 0.888 75 V CB 2.795 34.632 31.823 0.024 0.000 0.995 75 V HN -0.265 nan 8.190 nan 0.000 0.429 76 V N 4.997 124.932 119.914 0.035 0.000 2.387 76 V HA 0.211 4.330 4.120 -0.000 0.000 0.260 76 V C 1.070 177.164 176.094 0.000 0.000 1.054 76 V CA 0.100 62.411 62.300 0.019 0.000 0.967 76 V CB 0.672 32.492 31.823 -0.005 0.000 1.036 76 V HN 1.091 nan 8.190 nan 0.000 0.481 77 E N 4.011 124.212 120.200 0.002 0.000 2.583 77 E HA 0.475 4.825 4.350 -0.000 0.000 0.213 77 E C 0.598 177.192 176.600 -0.009 0.000 0.989 77 E CA 0.228 56.629 56.400 0.001 0.000 0.991 77 E CB 1.071 30.781 29.700 0.017 0.000 1.040 77 E HN 0.833 nan 8.360 nan 0.000 0.481 78 G N 1.342 110.126 108.800 -0.027 0.000 2.674 78 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 78 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 78 G C -0.007 174.877 174.900 -0.026 0.000 1.195 78 G CA -0.403 44.676 45.100 -0.035 0.000 0.776 78 G HN 0.087 nan 8.290 nan 0.000 0.654 79 N N -1.418 117.260 118.700 -0.037 0.000 2.967 79 N HA -0.145 4.594 4.740 -0.000 0.000 0.212 79 N C 0.549 176.044 175.510 -0.025 0.000 0.884 79 N CA 2.100 55.137 53.050 -0.021 0.000 1.030 79 N CB -0.859 37.630 38.487 0.003 0.000 1.018 79 N HN 0.924 nan 8.380 nan 0.000 0.596 80 E N 1.406 121.572 120.200 -0.057 0.000 2.404 80 E HA 0.292 4.641 4.350 -0.000 0.000 0.261 80 E C 0.149 176.667 176.600 -0.137 0.000 1.074 80 E CA 0.583 56.947 56.400 -0.060 0.000 0.917 80 E CB 0.510 30.140 29.700 -0.117 0.000 0.965 80 E HN 0.137 nan 8.360 nan 0.000 0.433 81 Q N 1.663 121.452 119.800 -0.019 0.000 2.295 81 Q HA 0.319 4.659 4.340 -0.000 0.000 0.259 81 Q C -1.330 174.809 176.000 0.232 0.000 0.966 81 Q CA -0.556 55.243 55.803 -0.006 0.000 0.763 81 Q CB 1.128 29.881 28.738 0.025 0.000 1.283 81 Q HN 0.359 nan 8.270 nan 0.000 0.445 82 F N 3.468 123.398 119.950 -0.033 0.000 2.385 82 F HA 0.542 5.068 4.527 -0.000 0.000 0.360 82 F C 0.130 175.906 175.800 -0.040 0.000 1.122 82 F CA -1.206 56.769 58.000 -0.042 0.000 1.090 82 F CB 0.569 39.542 39.000 -0.044 0.000 1.150 82 F HN 0.342 nan 8.300 nan 0.000 0.472 83 I N 2.100 122.750 120.570 0.133 0.000 2.499 83 I HA 0.242 4.412 4.170 -0.000 0.000 0.288 83 I C -0.147 175.970 176.117 -0.000 0.000 1.048 83 I CA -0.580 60.748 61.300 0.047 0.000 1.062 83 I CB 2.153 40.165 38.000 0.019 0.000 1.238 83 I HN 0.321 nan 8.210 nan 0.000 0.426 84 S N 3.798 119.490 115.700 -0.013 0.000 2.576 84 S HA 0.448 4.918 4.470 -0.000 0.000 0.276 84 S C 0.305 174.871 174.600 -0.057 0.000 1.339 84 S CA -0.652 57.526 58.200 -0.037 0.000 1.039 84 S CB 1.233 64.414 63.200 -0.032 0.000 0.902 84 S HN 0.683 nan 8.310 nan 0.000 0.516 85 A N 2.132 124.914 122.820 -0.063 0.000 2.354 85 A HA 0.400 4.720 4.320 -0.000 0.000 0.281 85 A C 1.272 178.810 177.584 -0.076 0.000 1.174 85 A CA -0.430 51.561 52.037 -0.077 0.000 0.828 85 A CB 0.056 19.023 19.000 -0.056 0.000 1.099 85 A HN 0.896 nan 8.150 nan 0.000 0.516 86 S N 1.856 117.491 115.700 -0.108 0.000 2.446 86 S HA 0.097 4.567 4.470 -0.000 0.000 0.225 86 S C 0.503 175.063 174.600 -0.067 0.000 1.016 86 S CA 0.832 58.978 58.200 -0.091 0.000 0.943 86 S CB -0.411 62.717 63.200 -0.119 0.000 0.786 86 S HN 0.910 nan 8.310 nan 0.000 0.508 87 K N -0.353 120.000 120.400 -0.078 0.000 2.589 87 K HA 0.561 4.881 4.320 -0.000 0.000 0.265 87 K C -1.798 174.819 176.600 0.028 0.000 0.935 87 K CA -0.631 55.650 56.287 -0.011 0.000 0.850 87 K CB 1.328 33.824 32.500 -0.007 0.000 1.372 87 K HN -0.094 nan 8.250 nan 0.000 0.420 88 S N 2.529 118.307 115.700 0.130 0.000 2.498 88 S HA 0.496 4.966 4.470 -0.000 0.000 0.317 88 S C -0.394 174.328 174.600 0.203 0.000 1.090 88 S CA -0.791 57.530 58.200 0.203 0.000 1.089 88 S CB 0.358 63.750 63.200 0.320 0.000 0.997 88 S HN 0.487 nan 8.310 nan 0.000 0.470 89 I N 3.478 124.178 120.570 0.217 0.000 2.337 89 I HA 0.288 4.458 4.170 -0.000 0.000 0.285 89 I C -0.445 175.809 176.117 0.229 0.000 1.041 89 I CA -0.680 60.742 61.300 0.203 0.000 1.199 89 I CB 1.064 39.199 38.000 0.225 0.000 1.370 89 I HN 0.237 nan 8.210 nan 0.000 0.470 90 V N 5.689 125.669 119.914 0.110 0.000 2.546 90 V HA 0.074 4.194 4.120 -0.000 0.000 0.284 90 V C 0.697 176.878 176.094 0.146 0.000 1.050 90 V CA -0.483 61.852 62.300 0.059 0.000 0.981 90 V CB 0.999 32.746 31.823 -0.127 0.000 0.990 90 V HN 0.588 nan 8.190 nan 0.000 0.474 91 H N 7.393 126.462 119.070 -0.001 0.000 3.070 91 H HA 0.022 4.578 4.556 -0.000 0.000 0.313 91 H C -1.728 173.589 175.328 -0.018 0.000 0.997 91 H CA -1.051 54.889 56.048 -0.179 0.000 1.438 91 H CB 1.503 30.936 29.762 -0.549 0.000 1.455 91 H HN 0.410 nan 8.280 nan 0.000 0.575 92 P HA -0.088 nan 4.420 nan 0.000 0.221 92 P C 0.745 178.117 177.300 0.121 0.000 1.145 92 P CA 1.178 64.290 63.100 0.019 0.000 0.795 92 P CB 0.409 32.092 31.700 -0.029 0.000 0.775 93 S N -2.805 113.081 115.700 0.311 0.000 2.557 93 S HA 0.073 4.543 4.470 -0.000 0.000 0.223 93 S C 0.248 174.938 174.600 0.150 0.000 0.969 93 S CA -0.541 57.787 58.200 0.214 0.000 0.927 93 S CB -0.778 62.541 63.200 0.199 0.000 0.806 93 S HN 0.145 nan 8.310 nan 0.000 0.489 94 Y N 3.951 124.291 120.300 0.066 0.000 2.717 94 Y HA 0.202 4.752 4.550 -0.000 0.000 0.330 94 Y C 0.054 175.943 175.900 -0.017 0.000 1.217 94 Y CA -0.367 57.728 58.100 -0.009 0.000 1.506 94 Y CB 0.160 38.621 38.460 0.002 0.000 1.268 94 Y HN 0.031 nan 8.280 nan 0.000 0.561 95 N N 3.657 121.989 118.700 -0.614 0.000 2.479 95 N HA 0.092 4.832 4.740 -0.000 0.000 0.261 95 N C 0.244 175.232 175.510 -0.870 0.000 0.979 95 N CA 0.197 52.892 53.050 -0.591 0.000 0.930 95 N CB 1.433 39.746 38.487 -0.289 0.000 1.172 95 N HN 0.770 nan 8.380 nan 0.000 0.499 96 S N 2.844 118.030 115.700 -0.857 0.000 2.442 96 S HA -0.053 4.417 4.470 -0.000 0.000 0.236 96 S C 1.134 175.547 174.600 -0.311 0.000 1.007 96 S CA 0.596 58.467 58.200 -0.549 0.000 0.965 96 S CB -0.001 63.048 63.200 -0.250 0.000 0.773 96 S HN 0.584 nan 8.310 nan 0.000 0.504 97 N N 1.464 119.992 118.700 -0.288 0.000 2.333 97 N HA -0.022 4.718 4.740 -0.000 0.000 0.178 97 N C 1.688 177.029 175.510 -0.281 0.000 1.018 97 N CA 1.804 54.714 53.050 -0.233 0.000 0.882 97 N CB -0.154 38.226 38.487 -0.178 0.000 0.984 97 N HN 0.803 nan 8.380 nan 0.000 0.434 98 T N -1.902 112.474 114.554 -0.296 0.000 2.990 98 T HA 0.283 4.633 4.350 -0.000 0.000 0.250 98 T C 1.045 175.522 174.700 -0.372 0.000 1.041 98 T CA -0.145 61.765 62.100 -0.316 0.000 1.010 98 T CB 0.378 69.124 68.868 -0.203 0.000 1.003 98 T HN 0.119 nan 8.240 nan 0.000 0.499 99 L N 0.814 121.854 121.223 -0.305 0.000 4.560 99 L HA -0.172 4.168 4.340 -0.000 0.000 0.415 99 L C 0.301 177.181 176.870 0.017 0.000 1.123 99 L CA 0.161 54.916 54.840 -0.141 0.000 0.991 99 L CB -2.208 39.675 42.059 -0.293 0.000 2.127 99 L HN 0.590 nan 8.230 nan 0.000 0.765 100 N N 1.207 119.882 118.700 -0.041 0.000 2.513 100 N HA 0.115 4.855 4.740 -0.000 0.000 0.268 100 N C 0.497 176.040 175.510 0.055 0.000 1.180 100 N CA 0.562 53.625 53.050 0.023 0.000 0.948 100 N CB 0.297 38.771 38.487 -0.021 0.000 1.083 100 N HN 0.350 nan 8.380 nan 0.000 0.455 101 N N 1.167 119.897 118.700 0.050 0.000 2.783 101 N HA -0.185 4.554 4.740 -0.000 0.000 0.247 101 N C -1.540 173.938 175.510 -0.054 0.000 1.089 101 N CA 0.240 53.222 53.050 -0.114 0.000 0.690 101 N CB -0.774 37.548 38.487 -0.274 0.000 0.991 101 N HN 0.596 nan 8.380 nan 0.000 0.552 102 D N 1.419 121.839 120.400 0.033 0.000 2.608 102 D HA 0.330 4.970 4.640 -0.000 0.000 0.224 102 D C -0.445 175.785 176.300 -0.117 0.000 1.123 102 D CA 0.212 54.243 54.000 0.051 0.000 1.030 102 D CB 0.008 40.928 40.800 0.201 0.000 1.093 102 D HN 0.470 nan 8.370 nan 0.000 0.497 103 I N 1.622 122.052 120.570 -0.233 0.000 2.656 103 I HA 0.425 4.595 4.170 -0.000 0.000 0.292 103 I C -1.836 174.246 176.117 -0.059 0.000 1.144 103 I CA -0.935 60.247 61.300 -0.198 0.000 1.038 103 I CB 1.783 39.520 38.000 -0.439 0.000 1.244 103 I HN 0.078 nan 8.210 nan 0.000 0.420 104 M N 8.024 127.657 119.600 0.056 0.000 2.386 104 M HA 0.525 5.005 4.480 -0.000 0.000 0.293 104 M C -2.195 174.240 176.300 0.225 0.000 1.120 104 M CA -0.651 54.740 55.300 0.152 0.000 0.909 104 M CB 2.123 34.771 32.600 0.080 0.000 1.661 104 M HN 0.521 nan 8.290 nan 0.000 0.452 105 L N 5.739 127.141 121.223 0.298 0.000 2.295 105 L HA 0.592 4.932 4.340 -0.000 0.000 0.285 105 L C -0.925 176.156 176.870 0.352 0.000 1.035 105 L CA -0.663 54.375 54.840 0.330 0.000 0.806 105 L CB 1.670 43.892 42.059 0.272 0.000 1.214 105 L HN 0.698 nan 8.230 nan 0.000 0.426 106 I N 3.654 124.418 120.570 0.322 0.000 2.418 106 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 106 I C -0.184 175.881 176.117 -0.085 0.000 1.008 106 I CA -0.629 60.747 61.300 0.128 0.000 1.104 106 I CB 2.005 40.047 38.000 0.070 0.000 1.264 106 I HN 0.529 nan 8.210 nan 0.000 0.438 107 K N 7.086 127.219 120.400 -0.446 0.000 2.201 107 K HA 0.552 4.872 4.320 -0.000 0.000 0.278 107 K C -0.819 175.488 176.600 -0.488 0.000 1.027 107 K CA -0.566 55.127 56.287 -0.990 0.000 0.909 107 K CB 1.076 32.813 32.500 -1.272 0.000 1.062 107 K HN 0.550 nan 8.250 nan 0.000 0.465 108 L N 4.311 125.278 121.223 -0.427 0.000 2.395 108 L HA 0.161 4.501 4.340 -0.000 0.000 0.269 108 L C 1.660 178.408 176.870 -0.204 0.000 1.133 108 L CA -0.157 54.547 54.840 -0.226 0.000 0.812 108 L CB 0.919 42.889 42.059 -0.149 0.000 1.125 108 L HN 0.783 nan 8.230 nan 0.000 0.452 109 K N 1.071 121.395 120.400 -0.128 0.000 2.057 109 K HA -0.090 4.229 4.320 -0.000 0.000 0.207 109 K C 0.512 177.063 176.600 -0.083 0.000 1.049 109 K CA 1.207 57.435 56.287 -0.098 0.000 0.931 109 K CB 0.252 32.715 32.500 -0.063 0.000 0.714 109 K HN 0.764 nan 8.250 nan 0.000 0.440 110 S N -1.135 114.524 115.700 -0.069 0.000 2.595 110 S HA 0.659 5.129 4.470 -0.000 0.000 0.281 110 S C -0.772 173.800 174.600 -0.046 0.000 1.117 110 S CA -0.920 57.251 58.200 -0.049 0.000 0.873 110 S CB 1.863 65.046 63.200 -0.029 0.000 1.108 110 S HN 0.241 nan 8.310 nan 0.000 0.477 111 A N 1.250 124.052 122.820 -0.030 0.000 2.511 111 A HA 0.622 4.941 4.320 -0.000 0.000 0.242 111 A C 0.781 178.364 177.584 -0.002 0.000 1.069 111 A CA 0.032 52.060 52.037 -0.014 0.000 0.763 111 A CB -0.702 18.299 19.000 0.002 0.000 1.001 111 A HN 1.638 nan 8.150 nan 0.000 0.498 112 A N 2.232 125.057 122.820 0.010 0.000 2.351 112 A HA 0.516 4.836 4.320 -0.000 0.000 0.257 112 A C 0.755 178.353 177.584 0.022 0.000 1.087 112 A CA 0.205 52.254 52.037 0.020 0.000 0.798 112 A CB 0.219 19.240 19.000 0.035 0.000 1.033 112 A HN 1.248 nan 8.150 nan 0.000 0.488 113 S N 1.544 117.256 115.700 0.019 0.000 2.399 113 S HA 0.447 4.917 4.470 -0.000 0.000 0.301 113 S C -0.245 174.370 174.600 0.025 0.000 1.093 113 S CA -0.488 57.722 58.200 0.017 0.000 1.077 113 S CB -0.853 62.352 63.200 0.007 0.000 0.980 113 S HN 0.478 nan 8.310 nan 0.000 0.494 114 L N 5.946 127.187 121.223 0.030 0.000 2.331 114 L HA 0.442 4.782 4.340 -0.000 0.000 0.278 114 L C 0.430 177.319 176.870 0.030 0.000 1.106 114 L CA -0.389 54.473 54.840 0.037 0.000 0.824 114 L CB 0.456 42.541 42.059 0.042 0.000 1.142 114 L HN 0.828 nan 8.230 nan 0.000 0.443 115 N N -0.442 118.277 118.700 0.033 0.000 3.588 115 N HA 0.113 4.853 4.740 -0.000 0.000 0.340 115 N C 0.166 175.694 175.510 0.031 0.000 1.609 115 N CA -0.384 52.682 53.050 0.027 0.000 0.811 115 N CB 0.609 39.107 38.487 0.019 0.000 2.184 115 N HN 0.161 nan 8.380 nan 0.000 0.577 116 S N -1.431 114.284 115.700 0.026 0.000 2.383 116 S HA 0.014 4.484 4.470 -0.000 0.000 0.227 116 S C 1.160 175.777 174.600 0.028 0.000 1.026 116 S CA 0.882 59.098 58.200 0.027 0.000 0.981 116 S CB -0.324 62.888 63.200 0.020 0.000 0.818 116 S HN 0.447 nan 8.310 nan 0.000 0.472 117 R N 0.321 120.836 120.500 0.025 0.000 2.223 117 R HA 0.279 4.619 4.340 -0.000 0.000 0.198 117 R C -0.002 176.316 176.300 0.029 0.000 0.984 117 R CA 0.297 56.410 56.100 0.023 0.000 1.018 117 R CB -0.453 29.860 30.300 0.021 0.000 0.945 117 R HN 0.310 nan 8.270 nan 0.000 0.479 118 V N 1.136 121.073 119.914 0.038 0.000 2.443 118 V HA 0.733 4.852 4.120 -0.000 0.000 0.293 118 V C -0.446 175.687 176.094 0.065 0.000 1.021 118 V CA -0.944 61.387 62.300 0.052 0.000 0.848 118 V CB 1.469 33.322 31.823 0.049 0.000 0.998 118 V HN 0.273 nan 8.190 nan 0.000 0.424 119 A N 3.440 126.315 122.820 0.092 0.000 2.594 119 A HA 0.903 5.223 4.320 -0.000 0.000 0.295 119 A C -0.190 177.487 177.584 0.155 0.000 1.071 119 A CA -0.391 51.711 52.037 0.109 0.000 0.685 119 A CB 1.964 21.027 19.000 0.105 0.000 1.285 119 A HN 0.972 nan 8.150 nan 0.000 0.405 120 S N 0.255 116.030 115.700 0.124 0.000 2.617 120 S HA 0.683 5.152 4.470 -0.000 0.000 0.269 120 S C -0.150 174.503 174.600 0.088 0.000 1.292 120 S CA -0.318 57.956 58.200 0.123 0.000 1.010 120 S CB 0.977 64.231 63.200 0.089 0.000 0.944 120 S HN 1.229 nan 8.310 nan 0.000 0.536 121 I N 1.065 121.649 120.570 0.023 0.000 2.460 121 I HA 0.459 4.629 4.170 -0.000 0.000 0.298 121 I C -0.109 175.956 176.117 -0.086 0.000 0.989 121 I CA -0.237 60.974 61.300 -0.147 0.000 1.173 121 I CB 1.876 39.586 38.000 -0.482 0.000 1.338 121 I HN 0.780 nan 8.210 nan 0.000 0.456 122 S N 6.479 122.124 115.700 -0.091 0.000 2.565 122 S HA 0.480 4.950 4.470 -0.000 0.000 0.276 122 S C -0.146 174.426 174.600 -0.047 0.000 1.326 122 S CA -0.554 57.616 58.200 -0.051 0.000 1.045 122 S CB 0.421 63.596 63.200 -0.041 0.000 0.918 122 S HN 0.459 nan 8.310 nan 0.000 0.505 123 L N 4.649 125.859 121.223 -0.020 0.000 2.417 123 L HA 0.331 4.671 4.340 -0.000 0.000 0.268 123 L C -1.711 175.155 176.870 -0.006 0.000 1.158 123 L CA -1.853 52.986 54.840 -0.002 0.000 0.819 123 L CB 0.277 42.344 42.059 0.013 0.000 1.112 123 L HN 0.396 nan 8.230 nan 0.000 0.458 124 P HA 0.103 nan 4.420 nan 0.000 0.272 124 P C -0.584 176.714 177.300 -0.003 0.000 1.223 124 P CA -0.309 62.787 63.100 -0.008 0.000 0.784 124 P CB 0.954 32.650 31.700 -0.006 0.000 0.923 128 c N 2.635 121.205 118.600 -0.050 0.000 2.637 128 c HA 0.737 5.307 4.570 -0.000 0.000 0.418 128 c C 1.548 175.575 174.090 -0.105 0.000 1.319 128 c CA 0.298 56.580 56.329 -0.079 0.000 1.949 128 c CB -0.682 41.783 42.510 -0.074 0.000 2.639 128 c HN 1.100 nan 8.230 nan 0.000 0.594 129 A N 3.859 126.586 122.820 -0.155 0.000 2.407 129 A HA 0.537 4.857 4.320 -0.000 0.000 0.248 129 A C 0.624 178.107 177.584 -0.168 0.000 1.082 129 A CA -0.032 51.908 52.037 -0.161 0.000 0.785 129 A CB 0.238 19.117 19.000 -0.202 0.000 1.020 129 A HN 1.082 nan 8.150 nan 0.000 0.489 133 G N -0.129 108.635 108.800 -0.060 0.000 2.284 133 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.247 133 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.247 133 G C 0.601 175.469 174.900 -0.054 0.000 1.012 133 G CA 0.838 45.908 45.100 -0.050 0.000 0.618 133 G HN 1.833 nan 8.290 nan 0.000 0.521 134 T N 1.805 116.316 114.554 -0.071 0.000 2.902 134 T HA 0.426 4.776 4.350 -0.000 0.000 0.301 134 T C 0.337 174.998 174.700 -0.065 0.000 1.012 134 T CA 0.499 62.557 62.100 -0.070 0.000 1.151 134 T CB 1.420 70.231 68.868 -0.095 0.000 0.946 134 T HN 0.400 nan 8.240 nan 0.000 0.542 135 Q N 1.564 121.340 119.800 -0.041 0.000 2.286 135 Q HA 0.417 4.757 4.340 -0.000 0.000 0.257 135 Q C -0.910 175.076 176.000 -0.023 0.000 0.941 135 Q CA -0.077 55.713 55.803 -0.023 0.000 0.912 135 Q CB 0.435 29.176 28.738 0.004 0.000 1.192 135 Q HN 0.814 nan 8.270 nan 0.000 0.410 136 c N 2.560 121.148 118.600 -0.020 0.000 2.779 136 c HA 0.653 5.223 4.570 -0.000 0.000 0.314 136 c C -1.068 173.030 174.090 0.014 0.000 1.231 136 c CA -1.096 55.222 56.329 -0.018 0.000 1.652 136 c CB 1.140 43.618 42.510 -0.052 0.000 2.198 136 c HN 0.804 nan 8.230 nan 0.000 0.483 137 L N 2.687 123.928 121.223 0.029 0.000 2.280 137 L HA 0.692 5.032 4.340 -0.000 0.000 0.287 137 L C -0.707 176.183 176.870 0.032 0.000 1.023 137 L CA 0.047 54.919 54.840 0.053 0.000 0.819 137 L CB 0.142 42.254 42.059 0.089 0.000 1.212 137 L HN 0.577 nan 8.230 nan 0.000 0.420 138 I N 4.300 124.874 120.570 0.007 0.000 2.460 138 I HA 0.660 4.830 4.170 -0.000 0.000 0.298 138 I C -0.134 175.957 176.117 -0.042 0.000 0.989 138 I CA -0.316 60.984 61.300 -0.001 0.000 1.173 138 I CB 1.852 39.859 38.000 0.011 0.000 1.338 138 I HN 0.747 nan 8.210 nan 0.000 0.456 139 S N 3.023 118.691 115.700 -0.054 0.000 2.579 139 S HA 0.994 5.464 4.470 -0.000 0.000 0.272 139 S C -0.568 173.918 174.600 -0.190 0.000 1.141 139 S CA -0.703 57.392 58.200 -0.175 0.000 0.843 139 S CB 2.333 65.380 63.200 -0.256 0.000 1.122 139 S HN 1.158 nan 8.310 nan 0.000 0.468 140 G N -0.257 108.342 108.800 -0.334 0.000 2.313 140 G HA2 0.395 4.355 3.960 -0.000 0.000 0.296 140 G HA3 0.395 4.355 3.960 -0.000 0.000 0.296 140 G C -1.470 173.220 174.900 -0.351 0.000 1.356 140 G CA -0.806 44.112 45.100 -0.304 0.000 0.833 140 G HN 0.650 nan 8.290 nan 0.000 0.552 141 W N 1.258 122.499 121.300 -0.098 0.000 3.067 141 W HA 0.404 5.064 4.660 -0.000 0.000 0.417 141 W C 1.041 177.602 176.519 0.071 0.000 1.029 141 W CA -0.167 57.090 57.345 -0.147 0.000 1.992 141 W CB 0.825 29.984 29.460 -0.501 0.000 1.122 141 W HN 0.799 nan 8.180 nan 0.000 0.681 142 G N 1.208 110.196 108.800 0.314 0.000 2.653 142 G HA2 -0.065 3.894 3.960 -0.000 0.000 0.265 142 G HA3 -0.065 3.894 3.960 -0.000 0.000 0.265 142 G C 0.093 175.137 174.900 0.239 0.000 1.237 142 G CA -0.410 44.921 45.100 0.385 0.000 0.946 142 G HN -0.034 nan 8.290 nan 0.000 0.522 143 N N -0.872 117.877 118.700 0.082 0.000 2.353 143 N HA -0.031 4.709 4.740 -0.000 0.000 0.248 143 N C 1.523 176.959 175.510 -0.124 0.000 1.240 143 N CA 0.863 53.718 53.050 -0.325 0.000 0.862 143 N CB 0.882 39.174 38.487 -0.325 0.000 1.086 143 N HN 0.481 nan 8.380 nan 0.000 0.453 144 T N -0.895 113.573 114.554 -0.144 0.000 3.069 144 T HA 0.230 4.580 4.350 -0.000 0.000 0.252 144 T C 0.270 174.935 174.700 -0.057 0.000 1.053 144 T CA 0.050 62.111 62.100 -0.066 0.000 0.964 144 T CB 0.243 69.085 68.868 -0.044 0.000 1.005 144 T HN 0.205 nan 8.240 nan 0.000 0.532 145 K N 1.327 121.677 120.400 -0.084 0.000 2.164 145 K HA 0.580 4.900 4.320 -0.000 0.000 0.258 145 K C 0.571 177.152 176.600 -0.033 0.000 0.951 145 K CA -0.453 55.802 56.287 -0.054 0.000 0.844 145 K CB 2.051 34.513 32.500 -0.063 0.000 1.099 145 K HN -0.011 nan 8.250 nan 0.000 0.435 146 S N 0.614 116.306 115.700 -0.012 0.000 2.357 146 S HA -0.074 4.396 4.470 -0.000 0.000 0.221 146 S C 1.640 176.243 174.600 0.005 0.000 1.031 146 S CA 1.197 59.399 58.200 0.004 0.000 0.982 146 S CB 0.153 63.359 63.200 0.010 0.000 0.853 146 S HN 0.564 nan 8.310 nan 0.000 0.458 147 S N 0.623 116.323 115.700 0.000 0.000 2.438 147 S HA 0.294 4.764 4.470 -0.000 0.000 0.220 147 S C 1.398 175.997 174.600 -0.002 0.000 1.045 147 S CA 0.376 58.578 58.200 0.004 0.000 0.940 147 S CB -0.583 62.620 63.200 0.005 0.000 0.863 147 S HN 0.551 nan 8.310 nan 0.000 0.539 148 G N 0.898 109.691 108.800 -0.012 0.000 2.504 148 G HA2 0.463 4.423 3.960 -0.000 0.000 0.257 148 G HA3 0.463 4.423 3.960 -0.000 0.000 0.257 148 G C -0.826 174.049 174.900 -0.042 0.000 1.451 148 G CA -0.107 44.983 45.100 -0.016 0.000 1.059 148 G HN 0.306 nan 8.290 nan 0.000 0.550 149 T N -0.360 114.163 114.554 -0.052 0.000 2.881 149 T HA 0.557 4.907 4.350 -0.000 0.000 0.291 149 T C -0.879 173.744 174.700 -0.130 0.000 0.990 149 T CA -0.227 61.803 62.100 -0.116 0.000 0.976 149 T CB 1.430 70.290 68.868 -0.014 0.000 0.970 149 T HN 0.572 nan 8.240 nan 0.000 0.438 150 S N 3.074 118.610 115.700 -0.273 0.000 2.536 150 S HA 0.476 4.946 4.470 -0.000 0.000 0.246 150 S C -1.628 172.827 174.600 -0.241 0.000 1.077 150 S CA -0.588 57.519 58.200 -0.155 0.000 1.091 150 S CB 0.208 63.363 63.200 -0.075 0.000 1.148 150 S HN 0.538 nan 8.310 nan 0.000 0.447 151 Y N 4.812 125.151 120.300 0.066 0.000 2.313 151 Y HA 0.488 5.038 4.550 -0.000 0.000 0.332 151 Y C -1.449 174.498 175.900 0.079 0.000 1.071 151 Y CA -1.511 56.640 58.100 0.085 0.000 1.169 151 Y CB 0.775 39.296 38.460 0.101 0.000 1.192 151 Y HN 0.477 nan 8.280 nan 0.000 0.487 152 P HA 0.188 nan 4.420 nan 0.000 0.279 152 P C -0.562 176.862 177.300 0.206 0.000 1.252 152 P CA -0.293 62.912 63.100 0.174 0.000 0.811 152 P CB 1.901 33.683 31.700 0.137 0.000 1.035 153 D N -0.462 120.033 120.400 0.159 0.000 2.201 153 D HA -0.008 4.632 4.640 -0.000 0.000 0.209 153 D C 0.704 177.140 176.300 0.227 0.000 0.961 153 D CA 0.931 55.011 54.000 0.134 0.000 0.861 153 D CB -0.149 40.703 40.800 0.088 0.000 0.997 153 D HN 0.278 nan 8.370 nan 0.000 0.486 154 V N -0.406 119.645 119.914 0.228 0.000 2.834 154 V HA 0.416 4.536 4.120 -0.000 0.000 0.313 154 V C 0.103 176.275 176.094 0.130 0.000 1.060 154 V CA -1.356 61.092 62.300 0.247 0.000 0.989 154 V CB 1.558 33.447 31.823 0.109 0.000 1.041 154 V HN -0.054 nan 8.190 nan 0.000 0.459 155 L N 3.346 124.519 121.223 -0.083 0.000 2.499 155 L HA 0.341 4.681 4.340 -0.000 0.000 0.273 155 L C 0.261 176.865 176.870 -0.442 0.000 1.195 155 L CA 0.804 55.205 54.840 -0.731 0.000 0.882 155 L CB -0.190 41.384 42.059 -0.808 0.000 1.133 155 L HN 0.732 nan 8.230 nan 0.000 0.483 156 K N 4.090 124.210 120.400 -0.468 0.000 2.118 156 K HA 0.508 4.827 4.320 -0.000 0.000 0.254 156 K C -0.965 175.381 176.600 -0.424 0.000 0.961 156 K CA -0.423 55.655 56.287 -0.349 0.000 0.876 156 K CB 1.646 34.015 32.500 -0.219 0.000 1.077 156 K HN 0.644 nan 8.250 nan 0.000 0.440 157 c N 1.585 119.842 118.600 -0.573 0.000 2.779 157 c HA 0.713 5.282 4.570 -0.000 0.000 0.314 157 c C -1.025 172.727 174.090 -0.563 0.000 1.231 157 c CA -0.798 55.149 56.329 -0.637 0.000 1.652 157 c CB 1.440 43.419 42.510 -0.887 0.000 2.198 157 c HN 0.742 nan 8.230 nan 0.000 0.483 158 L N 2.255 123.341 121.223 -0.227 0.000 2.526 158 L HA 0.489 4.829 4.340 -0.000 0.000 0.263 158 L C -1.154 175.791 176.870 0.125 0.000 0.943 158 L CA -0.178 54.674 54.840 0.020 0.000 0.859 158 L CB 1.232 43.321 42.059 0.051 0.000 1.313 158 L HN 0.640 nan 8.230 nan 0.000 0.406 159 K N 4.138 124.680 120.400 0.237 0.000 2.234 159 K HA 0.872 5.192 4.320 -0.000 0.000 0.277 159 K C -0.882 175.859 176.600 0.235 0.000 1.038 159 K CA -0.315 56.092 56.287 0.201 0.000 0.888 159 K CB 1.610 34.233 32.500 0.205 0.000 1.091 159 K HN 0.698 nan 8.250 nan 0.000 0.467 160 A N 4.344 127.231 122.820 0.111 0.000 2.515 160 A HA 0.652 4.971 4.320 -0.000 0.000 0.298 160 A C -2.802 174.715 177.584 -0.111 0.000 1.059 160 A CA -1.607 50.419 52.037 -0.018 0.000 0.698 160 A CB 1.533 20.517 19.000 -0.026 0.000 1.289 160 A HN 0.440 nan 8.150 nan 0.000 0.404 161 P HA 0.511 nan 4.420 nan 0.000 0.290 161 P C -0.681 176.549 177.300 -0.117 0.000 1.275 161 P CA -0.372 62.640 63.100 -0.146 0.000 0.841 161 P CB 1.057 32.668 31.700 -0.148 0.000 1.042 162 I N 2.559 123.082 120.570 -0.080 0.000 2.556 162 I HA 0.088 4.257 4.170 -0.000 0.000 0.284 162 I C 0.908 177.009 176.117 -0.027 0.000 1.114 162 I CA -0.211 61.067 61.300 -0.037 0.000 1.418 162 I CB 0.067 37.970 38.000 -0.162 0.000 1.394 162 I HN 0.110 nan 8.210 nan 0.000 0.552 163 L N 5.360 126.603 121.223 0.033 0.000 2.439 163 L HA 0.333 4.673 4.340 -0.000 0.000 0.259 163 L C 0.751 177.637 176.870 0.027 0.000 1.129 163 L CA -0.643 54.207 54.840 0.017 0.000 0.803 163 L CB 1.096 43.172 42.059 0.029 0.000 1.161 163 L HN 0.668 nan 8.230 nan 0.000 0.462 164 S N -1.037 114.670 115.700 0.012 0.000 2.579 164 S HA 0.038 4.508 4.470 -0.000 0.000 0.275 164 S C 0.464 175.086 174.600 0.036 0.000 1.345 164 S CA -0.697 57.511 58.200 0.013 0.000 1.031 164 S CB 0.954 64.157 63.200 0.005 0.000 0.892 164 S HN 0.574 nan 8.310 nan 0.000 0.529 165 D N 1.390 121.812 120.400 0.038 0.000 2.219 165 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 165 D C 2.239 178.569 176.300 0.049 0.000 0.970 165 D CA 1.620 55.654 54.000 0.056 0.000 0.851 165 D CB -0.502 40.328 40.800 0.050 0.000 0.943 165 D HN 0.735 nan 8.370 nan 0.000 0.488 166 S N -0.229 115.490 115.700 0.032 0.000 2.368 166 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 166 S C 2.164 176.779 174.600 0.024 0.000 1.029 166 S CA 1.121 59.337 58.200 0.026 0.000 0.988 166 S CB -0.239 62.971 63.200 0.016 0.000 0.838 166 S HN 0.004 nan 8.310 nan 0.000 0.462 167 S N 0.573 116.286 115.700 0.021 0.000 2.383 167 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 167 S C 2.155 176.766 174.600 0.017 0.000 1.026 167 S CA 0.915 59.122 58.200 0.011 0.000 0.981 167 S CB -0.901 62.303 63.200 0.007 0.000 0.818 167 S HN 0.762 nan 8.310 nan 0.000 0.472 168 c N 2.304 120.934 118.600 0.050 0.000 2.436 168 c HA -0.033 4.537 4.570 -0.000 0.000 0.277 168 c C 2.458 176.618 174.090 0.117 0.000 1.241 168 c CA 0.988 57.372 56.329 0.093 0.000 1.721 168 c CB -1.072 41.508 42.510 0.116 0.000 2.043 168 c HN 0.524 nan 8.230 nan 0.000 0.472 169 K N 0.468 120.927 120.400 0.097 0.000 2.211 169 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 169 K C 2.163 178.804 176.600 0.069 0.000 1.050 169 K CA 1.558 57.907 56.287 0.104 0.000 0.945 169 K CB -0.170 32.378 32.500 0.080 0.000 0.732 169 K HN 0.469 nan 8.250 nan 0.000 0.451 170 S N 0.780 116.497 115.700 0.028 0.000 2.406 170 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 170 S C 2.033 176.598 174.600 -0.058 0.000 1.020 170 S CA 0.951 59.147 58.200 -0.006 0.000 0.965 170 S CB 0.045 63.237 63.200 -0.012 0.000 0.798 170 S HN 0.405 nan 8.310 nan 0.000 0.488 171 A N 0.201 122.948 122.820 -0.121 0.000 1.930 171 A HA 0.112 4.432 4.320 -0.000 0.000 0.215 171 A C 0.259 177.530 177.584 -0.521 0.000 1.176 171 A CA 0.819 52.641 52.037 -0.359 0.000 0.632 171 A CB -0.245 18.464 19.000 -0.486 0.000 0.819 171 A HN 0.510 nan 8.150 nan 0.000 0.445 172 Y N -0.507 119.824 120.300 0.052 0.000 2.748 172 Y HA 0.365 4.915 4.550 -0.000 0.000 0.359 172 Y C -2.785 173.173 175.900 0.097 0.000 1.030 172 Y CA -3.336 54.827 58.100 0.105 0.000 1.169 172 Y CB 0.279 38.845 38.460 0.177 0.000 1.127 172 Y HN 0.085 nan 8.280 nan 0.000 0.644 173 P HA 0.069 nan 4.420 nan 0.000 0.262 173 P C 0.974 178.345 177.300 0.118 0.000 1.199 173 P CA 1.327 64.493 63.100 0.110 0.000 0.763 173 P CB 0.618 32.357 31.700 0.066 0.000 0.790 174 G N 3.328 112.189 108.800 0.102 0.000 2.168 174 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.257 174 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.257 174 G C 0.652 175.604 174.900 0.087 0.000 0.997 174 G CA 0.259 45.406 45.100 0.079 0.000 0.708 174 G HN 0.592 nan 8.290 nan 0.000 0.520 175 Q N -1.141 118.750 119.800 0.152 0.000 2.245 175 Q HA 0.337 4.677 4.340 -0.000 0.000 0.236 175 Q C 0.706 176.846 176.000 0.232 0.000 0.842 175 Q CA -0.173 55.725 55.803 0.159 0.000 0.945 175 Q CB 1.082 29.964 28.738 0.239 0.000 1.122 175 Q HN 0.505 nan 8.270 nan 0.000 0.506 176 I N 2.516 123.217 120.570 0.218 0.000 2.331 176 I HA 0.180 4.349 4.170 -0.000 0.000 0.292 176 I C 0.764 176.960 176.117 0.132 0.000 0.998 176 I CA 0.077 61.494 61.300 0.195 0.000 1.267 176 I CB 0.878 38.979 38.000 0.169 0.000 1.386 176 I HN 0.056 nan 8.210 nan 0.000 0.476 177 T N 1.162 115.791 114.554 0.125 0.000 2.937 177 T HA 0.273 4.623 4.350 -0.000 0.000 0.283 177 T C 1.202 175.952 174.700 0.085 0.000 1.012 177 T CA -0.213 61.938 62.100 0.085 0.000 0.997 177 T CB 1.369 70.277 68.868 0.067 0.000 1.136 177 T HN 0.567 nan 8.240 nan 0.000 0.551 178 S N 0.279 116.012 115.700 0.055 0.000 2.500 178 S HA -0.087 4.383 4.470 -0.000 0.000 0.239 178 S C 1.056 175.693 174.600 0.060 0.000 0.989 178 S CA 0.399 58.627 58.200 0.046 0.000 0.951 178 S CB -0.692 62.514 63.200 0.010 0.000 0.759 178 S HN 0.699 nan 8.310 nan 0.000 0.523 179 N N 0.899 119.647 118.700 0.080 0.000 2.276 179 N HA 0.365 5.105 4.740 -0.000 0.000 0.212 179 N C -0.312 175.322 175.510 0.207 0.000 1.127 179 N CA 0.277 53.409 53.050 0.136 0.000 0.834 179 N CB 0.177 38.761 38.487 0.161 0.000 1.014 179 N HN 0.543 nan 8.380 nan 0.000 0.491 180 M N 0.123 119.830 119.600 0.179 0.000 2.619 180 M HA 0.501 4.980 4.480 -0.000 0.000 0.297 180 M C -1.295 175.136 176.300 0.218 0.000 1.229 180 M CA -1.052 54.332 55.300 0.141 0.000 0.860 180 M CB 2.635 35.295 32.600 0.099 0.000 1.741 180 M HN -0.039 nan 8.290 nan 0.000 0.462 181 F N -1.158 118.828 119.950 0.060 0.000 2.654 181 F HA 0.793 5.319 4.527 -0.000 0.000 0.308 181 F C -1.680 174.162 175.800 0.069 0.000 1.108 181 F CA -1.275 56.758 58.000 0.054 0.000 0.957 181 F CB 0.715 39.746 39.000 0.052 0.000 1.309 181 F HN 0.519 nan 8.300 nan 0.000 0.446 182 c N 2.236 121.005 118.600 0.283 0.000 2.365 182 c HA 0.953 5.523 4.570 -0.000 0.000 0.349 182 c C 0.057 174.346 174.090 0.331 0.000 1.191 182 c CA -0.001 56.439 56.329 0.185 0.000 2.114 182 c CB 0.677 43.262 42.510 0.125 0.000 2.367 182 c HN 1.096 nan 8.230 nan 0.000 0.530 183 A N 2.112 125.099 122.820 0.277 0.000 2.547 183 A HA 0.621 4.941 4.320 -0.000 0.000 0.279 183 A C -1.457 176.186 177.584 0.098 0.000 1.088 183 A CA -0.397 51.737 52.037 0.162 0.000 0.796 183 A CB 0.228 19.265 19.000 0.061 0.000 1.308 183 A HN 0.767 nan 8.150 nan 0.000 0.415 184 Y N 2.474 122.810 120.300 0.060 0.000 2.316 184 Y HA 0.336 4.886 4.550 -0.000 0.000 0.331 184 Y C 1.334 177.251 175.900 0.029 0.000 1.083 184 Y CA -0.409 57.715 58.100 0.040 0.000 1.206 184 Y CB 1.074 39.556 38.460 0.036 0.000 1.195 184 Y HN 0.620 nan 8.280 nan 0.000 0.497 185 L N 1.634 122.937 121.223 0.134 0.000 2.395 185 L HA -0.070 4.270 4.340 -0.000 0.000 0.218 185 L C 1.180 178.095 176.870 0.075 0.000 1.130 185 L CA 0.845 55.729 54.840 0.073 0.000 0.826 185 L CB -0.176 41.903 42.059 0.035 0.000 0.941 185 L HN 0.686 nan 8.230 nan 0.000 0.451 186 E N 0.585 120.849 120.200 0.107 0.000 2.274 186 E HA 0.114 4.464 4.350 -0.000 0.000 0.194 186 E C 0.895 177.530 176.600 0.058 0.000 0.996 186 E CA 0.564 57.005 56.400 0.068 0.000 0.840 186 E CB -0.036 29.700 29.700 0.060 0.000 0.772 186 E HN 0.360 nan 8.360 nan 0.000 0.491 187 G N 1.705 110.559 108.800 0.090 0.000 3.439 187 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.684 187 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.684 187 G C -0.925 174.001 174.900 0.044 0.000 1.005 187 G CA -0.397 44.746 45.100 0.072 0.000 0.837 187 G HN 0.129 nan 8.290 nan 0.000 0.470 188 K N 0.496 120.919 120.400 0.038 0.000 7.323 188 K HA -0.016 4.304 4.320 -0.000 0.000 0.689 188 K C -0.353 176.367 176.600 0.200 0.000 2.565 188 K CA 1.575 57.911 56.287 0.082 0.000 1.883 188 K CB -0.097 32.391 32.500 -0.021 0.000 1.982 188 K HN 1.156 nan 8.250 nan 0.000 0.295 189 D N -0.150 120.343 120.400 0.154 0.000 2.807 189 D HA 0.221 4.861 4.640 -0.000 0.000 0.279 189 D C -1.172 175.203 176.300 0.124 0.000 1.247 189 D CA 0.172 54.267 54.000 0.159 0.000 0.749 189 D CB 1.153 42.026 40.800 0.122 0.000 1.264 189 D HN 0.353 nan 8.370 nan 0.000 0.421 190 S N -0.339 115.444 115.700 0.139 0.000 2.652 190 S HA 0.786 5.256 4.470 -0.000 0.000 0.270 190 S C 0.093 174.743 174.600 0.082 0.000 1.243 190 S CA -0.469 57.803 58.200 0.120 0.000 0.999 190 S CB 1.558 64.865 63.200 0.177 0.000 0.973 190 S HN 0.708 nan 8.310 nan 0.000 0.544 191 c N -0.083 118.573 118.600 0.094 0.000 3.275 191 c HA 0.472 5.042 4.570 -0.000 0.000 0.373 191 c C -0.999 173.181 174.090 0.151 0.000 1.934 191 c CA -0.605 55.781 56.329 0.095 0.000 1.228 191 c CB 0.833 43.382 42.510 0.065 0.000 2.317 191 c HN 1.025 nan 8.230 nan 0.000 0.437 192 Q N 0.610 120.513 119.800 0.172 0.000 2.283 192 Q HA 0.366 4.706 4.340 -0.000 0.000 0.301 192 Q C 1.020 177.239 176.000 0.365 0.000 1.063 192 Q CA 1.529 57.484 55.803 0.254 0.000 0.952 192 Q CB 0.261 29.165 28.738 0.277 0.000 1.166 192 Q HN 1.303 nan 8.270 nan 0.000 0.381 193 G N 2.793 111.797 108.800 0.339 0.000 2.279 193 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.223 193 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.223 193 G C 0.454 175.589 174.900 0.391 0.000 1.015 193 G CA 0.135 45.476 45.100 0.401 0.000 0.621 193 G HN 0.665 nan 8.290 nan 0.000 0.506 194 D N 1.297 121.869 120.400 0.286 0.000 2.323 194 D HA 0.183 4.823 4.640 -0.000 0.000 0.209 194 D C 1.392 177.804 176.300 0.187 0.000 0.973 194 D CA 0.822 54.958 54.000 0.225 0.000 0.874 194 D CB 0.007 40.907 40.800 0.167 0.000 0.930 194 D HN 0.389 nan 8.370 nan 0.000 0.521 195 S N -0.295 115.516 115.700 0.185 0.000 2.599 195 S HA 0.239 4.709 4.470 -0.000 0.000 0.303 195 S C 1.585 176.224 174.600 0.064 0.000 1.267 195 S CA 0.837 59.134 58.200 0.162 0.000 1.055 195 S CB 0.702 64.036 63.200 0.222 0.000 0.790 195 S HN 0.482 nan 8.310 nan 0.000 0.500 196 G N 2.129 110.967 108.800 0.064 0.000 2.205 196 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.261 196 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.261 196 G C 0.405 175.355 174.900 0.083 0.000 0.980 196 G CA -0.043 45.074 45.100 0.029 0.000 0.632 196 G HN 1.152 nan 8.290 nan 0.000 0.533 197 G N 0.659 109.532 108.800 0.121 0.000 2.572 197 G HA2 0.611 4.571 3.960 -0.000 0.000 0.261 197 G HA3 0.611 4.571 3.960 -0.000 0.000 0.261 197 G C -1.777 173.214 174.900 0.151 0.000 1.197 197 G CA -0.321 44.860 45.100 0.135 0.000 0.870 197 G HN 0.326 nan 8.290 nan 0.000 0.548 198 P HA 0.304 nan 4.420 nan 0.000 0.277 198 P C -0.819 176.552 177.300 0.117 0.000 1.240 198 P CA -0.378 62.820 63.100 0.164 0.000 0.798 198 P CB 1.871 33.736 31.700 0.275 0.000 0.979 199 V N 3.311 123.267 119.914 0.071 0.000 2.380 199 V HA 0.180 4.300 4.120 -0.000 0.000 0.286 199 V C 0.107 176.209 176.094 0.012 0.000 1.015 199 V CA -0.628 61.669 62.300 -0.006 0.000 0.834 199 V CB 1.812 33.581 31.823 -0.090 0.000 1.009 199 V HN 0.264 nan 8.190 nan 0.000 0.428 200 V N 4.235 124.153 119.914 0.007 0.000 2.370 200 V HA 0.467 4.587 4.120 -0.000 0.000 0.283 200 V C -0.187 175.889 176.094 -0.029 0.000 1.023 200 V CA -0.332 61.946 62.300 -0.037 0.000 0.857 200 V CB 1.569 33.349 31.823 -0.073 0.000 0.985 200 V HN 0.973 nan 8.190 nan 0.000 0.443 201 c N 2.706 121.275 118.600 -0.051 0.000 2.364 201 c HA 0.586 5.156 4.570 -0.000 0.000 0.324 201 c C 0.855 174.914 174.090 -0.051 0.000 1.234 201 c CA -0.873 55.426 56.329 -0.051 0.000 1.417 201 c CB 0.343 42.806 42.510 -0.078 0.000 2.101 201 c HN 0.992 nan 8.230 nan 0.000 0.466 202 S N 1.312 116.991 115.700 -0.035 0.000 3.682 202 S HA -0.095 4.375 4.470 -0.000 0.000 0.354 202 S C 1.224 175.801 174.600 -0.037 0.000 1.034 202 S CA 1.583 59.764 58.200 -0.031 0.000 1.084 202 S CB -1.498 61.680 63.200 -0.036 0.000 0.903 202 S HN 2.535 nan 8.310 nan 0.000 0.470 203 G N -1.001 107.774 108.800 -0.042 0.000 2.155 203 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.257 203 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.257 203 G C -0.028 174.815 174.900 -0.096 0.000 0.983 203 G CA 1.225 46.288 45.100 -0.061 0.000 0.676 203 G HN 0.680 nan 8.290 nan 0.000 0.528 210 Q N 2.105 121.926 119.800 0.035 0.000 2.373 210 Q HA 0.494 4.834 4.340 -0.000 0.000 0.210 210 Q C 0.640 176.805 176.000 0.276 0.000 0.913 210 Q CA 0.892 56.735 55.803 0.067 0.000 0.911 210 Q CB 1.632 30.327 28.738 -0.072 0.000 1.040 210 Q HN 0.769 nan 8.270 nan 0.000 0.521 211 G N 0.066 109.045 108.800 0.298 0.000 2.694 211 G HA2 0.683 4.643 3.960 -0.000 0.000 0.290 211 G HA3 0.683 4.643 3.960 -0.000 0.000 0.290 211 G C -1.370 173.650 174.900 0.200 0.000 1.386 211 G CA -0.565 44.750 45.100 0.360 0.000 0.872 211 G HN 0.019 nan 8.290 nan 0.000 0.475 212 I N 0.536 121.223 120.570 0.195 0.000 2.499 212 I HA 0.240 4.410 4.170 -0.000 0.000 0.288 212 I C -0.087 176.175 176.117 0.242 0.000 1.048 212 I CA -1.045 60.364 61.300 0.183 0.000 1.062 212 I CB 2.467 40.539 38.000 0.120 0.000 1.238 212 I HN 0.157 nan 8.210 nan 0.000 0.426 213 V N 5.171 125.252 119.914 0.278 0.000 2.452 213 V HA -0.044 4.076 4.120 -0.000 0.000 0.286 213 V C 0.867 177.013 176.094 0.087 0.000 0.995 213 V CA 0.777 63.190 62.300 0.187 0.000 1.116 213 V CB 0.540 32.481 31.823 0.196 0.000 0.954 213 V HN 0.975 nan 8.190 nan 0.000 0.473 214 S N 5.447 121.094 115.700 -0.088 0.000 2.998 214 S HA 0.346 4.816 4.470 -0.000 0.000 0.208 214 S C 0.182 174.833 174.600 0.084 0.000 0.876 214 S CA 0.094 58.351 58.200 0.094 0.000 0.836 214 S CB 0.475 63.734 63.200 0.098 0.000 0.817 214 S HN 0.873 nan 8.310 nan 0.000 0.631 215 W N -0.072 121.044 121.300 -0.307 0.000 2.962 215 W HA 0.662 5.322 4.660 -0.000 0.000 0.405 215 W C -0.325 176.002 176.519 -0.319 0.000 1.121 215 W CA -0.400 56.770 57.345 -0.291 0.000 1.164 215 W CB 0.299 29.584 29.460 -0.293 0.000 1.489 215 W HN 0.663 nan 8.180 nan 0.000 0.599 216 G N 0.112 108.960 108.800 0.079 0.000 2.316 216 G HA2 0.388 4.348 3.960 -0.000 0.000 0.296 216 G HA3 0.388 4.348 3.960 -0.000 0.000 0.296 216 G C -2.035 172.991 174.900 0.210 0.000 1.399 216 G CA -0.190 44.854 45.100 -0.095 0.000 0.833 216 G HN 0.651 nan 8.290 nan 0.000 0.565 220 c N 0.112 118.749 118.600 0.062 0.000 3.236 220 c HA 0.808 5.378 4.570 -0.000 0.000 0.208 220 c C -0.250 173.872 174.090 0.053 0.000 1.879 220 c CA -0.281 56.081 56.329 0.055 0.000 1.262 220 c CB -0.408 42.130 42.510 0.045 0.000 2.186 220 c HN 0.736 nan 8.230 nan 0.000 0.552 221 Q N 1.351 121.184 119.800 0.056 0.000 2.964 221 Q HA 0.164 4.503 4.340 -0.000 0.000 0.215 221 Q C -1.133 174.891 176.000 0.039 0.000 1.019 221 Q CA -0.254 55.575 55.803 0.044 0.000 0.990 221 Q CB 0.817 29.582 28.738 0.046 0.000 2.131 221 Q HN 0.614 nan 8.270 nan 0.000 0.522 222 K N 1.484 121.900 120.400 0.028 0.000 2.382 222 K HA 0.382 4.702 4.320 -0.000 0.000 0.275 222 K C -0.380 176.218 176.600 -0.004 0.000 1.009 222 K CA 0.621 56.921 56.287 0.021 0.000 0.970 222 K CB 0.148 32.658 32.500 0.017 0.000 0.934 222 K HN 0.730 nan 8.250 nan 0.000 0.479 223 N N 0.361 119.052 118.700 -0.015 0.000 2.800 223 N HA -0.145 4.594 4.740 -0.000 0.000 0.250 223 N C -1.257 174.169 175.510 -0.139 0.000 1.078 223 N CA 0.906 53.918 53.050 -0.065 0.000 0.804 223 N CB -0.419 38.029 38.487 -0.065 0.000 1.135 223 N HN 0.585 nan 8.380 nan 0.000 0.565 224 K N -0.071 120.281 120.400 -0.080 0.000 2.827 224 K HA 0.292 4.612 4.320 -0.000 0.000 0.186 224 K C -2.533 174.106 176.600 0.065 0.000 1.093 224 K CA -1.222 55.018 56.287 -0.078 0.000 0.993 224 K CB 1.440 33.955 32.500 0.026 0.000 1.199 224 K HN 0.130 nan 8.250 nan 0.000 0.598 225 P HA 0.106 nan 4.420 nan 0.000 0.275 225 P C 0.367 177.711 177.300 0.073 0.000 1.266 225 P CA -0.228 62.928 63.100 0.092 0.000 0.793 225 P CB 0.854 32.597 31.700 0.072 0.000 1.074 226 G N -0.509 108.294 108.800 0.004 0.000 2.467 226 G HA2 0.438 4.398 3.960 -0.000 0.000 0.257 226 G HA3 0.438 4.398 3.960 -0.000 0.000 0.257 226 G C -0.580 173.996 174.900 -0.540 0.000 1.227 226 G CA -0.406 44.526 45.100 -0.280 0.000 0.835 226 G HN 0.323 nan 8.290 nan 0.000 0.556 227 V N 1.880 121.175 119.914 -1.032 0.000 2.483 227 V HA 0.497 4.617 4.120 -0.000 0.000 0.295 227 V C -0.852 174.528 176.094 -1.192 0.000 1.035 227 V CA -0.584 61.049 62.300 -1.113 0.000 0.896 227 V CB 0.826 31.534 31.823 -1.859 0.000 0.986 227 V HN 0.655 nan 8.190 nan 0.000 0.447 228 Y N 0.533 120.393 120.300 -0.733 0.000 2.536 228 Y HA 0.489 5.038 4.550 -0.000 0.000 0.347 228 Y C 0.715 176.296 175.900 -0.532 0.000 1.000 228 Y CA -0.954 56.740 58.100 -0.677 0.000 1.051 228 Y CB 1.868 39.731 38.460 -0.995 0.000 1.259 228 Y HN 0.508 nan 8.280 nan 0.000 0.468 229 T N 2.090 116.609 114.554 -0.059 0.000 2.834 229 T HA 0.072 4.422 4.350 -0.000 0.000 0.298 229 T C 0.033 174.880 174.700 0.244 0.000 0.966 229 T CA -0.556 61.596 62.100 0.086 0.000 1.141 229 T CB 0.151 69.064 68.868 0.074 0.000 0.905 229 T HN 0.376 nan 8.240 nan 0.000 0.535 230 K N 4.082 124.713 120.400 0.384 0.000 2.110 230 K HA 0.153 4.473 4.320 -0.000 0.000 0.260 230 K C 1.111 177.972 176.600 0.434 0.000 1.126 230 K CA -0.298 56.294 56.287 0.508 0.000 1.005 230 K CB -0.303 32.432 32.500 0.392 0.000 1.336 230 K HN 0.403 nan 8.250 nan 0.000 0.369 231 V N 3.022 123.173 119.914 0.395 0.000 2.453 231 V HA -0.372 3.748 4.120 -0.000 0.000 0.252 231 V C 2.303 178.562 176.094 0.275 0.000 1.068 231 V CA 1.957 64.468 62.300 0.353 0.000 1.070 231 V CB -1.080 30.884 31.823 0.234 0.000 0.664 231 V HN 0.991 nan 8.190 nan 0.000 0.461 232 c N 0.087 118.784 118.600 0.161 0.000 2.422 232 c HA -0.048 4.522 4.570 -0.000 0.000 0.286 232 c C 2.153 176.260 174.090 0.029 0.000 1.412 232 c CA 0.570 56.943 56.329 0.074 0.000 1.786 232 c CB -1.664 40.856 42.510 0.016 0.000 1.835 232 c HN 0.565 nan 8.230 nan 0.000 0.533 233 N N -0.207 118.476 118.700 -0.028 0.000 2.467 233 N HA 0.095 4.835 4.740 -0.000 0.000 0.184 233 N C 0.521 175.772 175.510 -0.431 0.000 1.106 233 N CA 0.763 53.652 53.050 -0.269 0.000 0.892 233 N CB -0.282 37.930 38.487 -0.459 0.000 0.969 233 N HN 0.768 nan 8.380 nan 0.000 0.454 234 Y N -1.369 118.999 120.300 0.112 0.000 2.557 234 Y HA 0.264 4.814 4.550 -0.000 0.000 0.247 234 Y C 1.731 177.772 175.900 0.234 0.000 1.164 234 Y CA -0.283 57.939 58.100 0.203 0.000 1.218 234 Y CB 0.218 38.813 38.460 0.225 0.000 1.210 234 Y HN -0.209 nan 8.280 nan 0.000 0.529 235 V N -0.671 119.383 119.914 0.233 0.000 2.282 235 V HA -0.321 3.798 4.120 -0.000 0.000 0.249 235 V C 2.139 178.310 176.094 0.127 0.000 1.057 235 V CA 2.520 64.912 62.300 0.154 0.000 1.032 235 V CB -0.692 31.180 31.823 0.082 0.000 0.645 235 V HN 0.369 nan 8.190 nan 0.000 0.447 236 S N -1.600 114.178 115.700 0.130 0.000 2.356 236 S HA -0.245 4.225 4.470 -0.000 0.000 0.223 236 S C 1.500 176.179 174.600 0.132 0.000 1.032 236 S CA 1.795 60.055 58.200 0.100 0.000 1.005 236 S CB -0.464 62.791 63.200 0.092 0.000 0.867 236 S HN 0.780 nan 8.310 nan 0.000 0.449 237 W N 2.311 123.653 121.300 0.070 0.000 2.355 237 W HA -0.062 4.597 4.660 -0.000 0.000 0.309 237 W C 1.710 178.246 176.519 0.029 0.000 1.206 237 W CA 1.055 58.452 57.345 0.086 0.000 1.284 237 W CB -0.507 29.091 29.460 0.229 0.000 1.145 237 W HN 0.183 nan 8.180 nan 0.000 0.502 238 I N 0.819 121.425 120.570 0.060 0.000 2.163 238 I HA -0.365 3.805 4.170 -0.000 0.000 0.243 238 I C 2.399 178.297 176.117 -0.365 0.000 1.085 238 I CA 1.839 62.998 61.300 -0.235 0.000 1.347 238 I CB -0.632 37.380 38.000 0.019 0.000 1.044 238 I HN -0.033 nan 8.210 nan 0.000 0.408 239 K N 0.278 120.557 120.400 -0.202 0.000 2.097 239 K HA -0.196 4.124 4.320 -0.000 0.000 0.205 239 K C 2.167 178.619 176.600 -0.247 0.000 1.050 239 K CA 1.295 57.457 56.287 -0.208 0.000 0.938 239 K CB -0.137 32.299 32.500 -0.106 0.000 0.718 239 K HN 0.407 nan 8.250 nan 0.000 0.442 240 Q N -0.188 119.472 119.800 -0.234 0.000 2.123 240 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 240 Q C 2.009 177.815 176.000 -0.322 0.000 0.966 240 Q CA 1.542 57.214 55.803 -0.220 0.000 0.845 240 Q CB 0.026 28.680 28.738 -0.140 0.000 0.907 240 Q HN 0.286 nan 8.270 nan 0.000 0.439 241 T N 1.304 115.533 114.554 -0.541 0.000 2.737 241 T HA -0.084 4.265 4.350 -0.000 0.000 0.265 241 T C 1.882 176.271 174.700 -0.517 0.000 1.038 241 T CA 0.874 62.614 62.100 -0.601 0.000 1.144 241 T CB -0.154 68.101 68.868 -1.021 0.000 0.866 241 T HN 0.190 nan 8.240 nan 0.000 0.434 242 I N 1.410 121.563 120.570 -0.695 0.000 2.226 242 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 242 I C 2.860 178.772 176.117 -0.340 0.000 1.100 242 I CA 1.121 61.925 61.300 -0.827 0.000 1.374 242 I CB -0.423 36.991 38.000 -0.976 0.000 1.057 242 I HN 0.201 nan 8.210 nan 0.000 0.413 243 A N 0.281 122.947 122.820 -0.256 0.000 2.067 243 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 243 A C 2.218 179.759 177.584 -0.072 0.000 1.158 243 A CA 1.770 53.730 52.037 -0.127 0.000 0.661 243 A CB -0.468 18.462 19.000 -0.115 0.000 0.801 243 A HN 0.525 nan 8.150 nan 0.000 0.452 244 S N -1.136 114.511 115.700 -0.089 0.000 2.557 244 S HA 0.237 4.706 4.470 -0.000 0.000 0.223 244 S C 0.373 174.978 174.600 0.008 0.000 0.969 244 S CA -0.664 57.512 58.200 -0.040 0.000 0.927 244 S CB -0.063 63.103 63.200 -0.057 0.000 0.806 244 S HN 0.465 nan 8.310 nan 0.000 0.489 245 N N 0.000 118.733 118.700 0.056 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.151 53.050 0.169 0.000 0.885 245 N CB 0.000 38.668 38.487 0.302 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667