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 3nk8_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 0.000 176.103 176.117 -0.024 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.064 0.000 1.214 17 V N 4.175 124.089 119.914 -0.000 0.000 2.427 17 V HA 0.685 4.805 4.120 -0.001 0.000 0.286 17 V C 1.136 177.233 176.094 0.005 0.000 1.034 17 V CA 0.588 62.885 62.300 -0.005 0.000 0.893 17 V CB 1.313 33.139 31.823 0.004 0.000 0.982 17 V HN 1.146 nan 8.190 nan 0.000 0.452 18 G N 3.590 112.387 108.800 -0.005 0.000 2.160 18 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.251 18 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.251 18 G C 0.484 175.395 174.900 0.019 0.000 1.008 18 G CA 0.241 45.337 45.100 -0.005 0.000 0.724 18 G HN 1.281 nan 8.290 nan 0.000 0.514 19 G N -0.687 108.127 108.800 0.022 0.000 2.641 19 G HA2 0.845 4.804 3.960 -0.001 0.000 0.239 19 G HA3 0.845 4.804 3.960 -0.001 0.000 0.239 19 G C -0.303 174.667 174.900 0.117 0.000 1.402 19 G CA -0.349 44.781 45.100 0.051 0.000 1.046 19 G HN 1.320 nan 8.290 nan 0.000 0.565 20 Y N -3.164 117.113 120.300 -0.038 0.000 2.581 20 Y HA 0.670 5.219 4.550 -0.001 0.000 0.345 20 Y C -0.149 175.721 175.900 -0.049 0.000 1.036 20 Y CA -1.463 56.614 58.100 -0.038 0.000 1.042 20 Y CB 0.571 39.012 38.460 -0.031 0.000 1.289 20 Y HN 0.399 nan 8.280 nan 0.000 0.471 21 T N 1.862 116.444 114.554 0.047 0.000 2.817 21 T HA 0.056 4.406 4.350 -0.001 0.000 0.295 21 T C 0.853 175.533 174.700 -0.034 0.000 0.958 21 T CA -0.134 61.942 62.100 -0.040 0.000 1.157 21 T CB 0.159 69.038 68.868 0.019 0.000 0.898 21 T HN 0.933 nan 8.240 nan 0.000 0.536 22 c N 2.785 121.269 118.600 -0.194 0.000 2.429 22 c HA 0.326 4.895 4.570 -0.001 0.000 0.277 22 c C 1.704 175.792 174.090 -0.003 0.000 1.262 22 c CA 0.473 56.710 56.329 -0.154 0.000 1.733 22 c CB -1.643 40.722 42.510 -0.241 0.000 2.010 22 c HN 1.254 nan 8.230 nan 0.000 0.483 23 G N -0.649 108.139 108.800 -0.021 0.000 2.770 23 G HA2 0.396 4.355 3.960 -0.001 0.000 0.686 23 G HA3 0.396 4.355 3.960 -0.001 0.000 0.686 23 G C -0.486 174.405 174.900 -0.014 0.000 1.180 23 G CA -0.488 44.614 45.100 0.003 0.000 0.767 23 G HN 1.036 nan 8.290 nan 0.000 0.646 24 A N 1.453 124.276 122.820 0.005 0.000 2.545 24 A HA 0.546 4.866 4.320 -0.001 0.000 0.253 24 A C 1.359 178.944 177.584 0.001 0.000 1.074 24 A CA 1.190 53.234 52.037 0.013 0.000 0.760 24 A CB -0.573 18.442 19.000 0.026 0.000 1.005 24 A HN 2.181 nan 8.150 nan 0.000 0.506 25 N N 0.333 119.029 118.700 -0.005 0.000 2.741 25 N HA -0.230 4.510 4.740 -0.001 0.000 0.251 25 N C 0.762 176.248 175.510 -0.040 0.000 1.112 25 N CA 1.245 54.284 53.050 -0.017 0.000 0.750 25 N CB -1.640 36.848 38.487 0.003 0.000 1.119 25 N HN 0.956 nan 8.380 nan 0.000 0.561 26 T N -4.097 110.423 114.554 -0.056 0.000 3.113 26 T HA 0.199 4.548 4.350 -0.001 0.000 0.256 26 T C 0.545 175.182 174.700 -0.105 0.000 1.131 26 T CA 0.450 62.520 62.100 -0.051 0.000 1.074 26 T CB 0.426 69.280 68.868 -0.024 0.000 0.944 26 T HN 0.058 nan 8.240 nan 0.000 0.516 27 V N 3.541 123.329 119.914 -0.211 0.000 2.313 27 V HA 0.315 4.434 4.120 -0.001 0.000 0.262 27 V C -1.780 173.981 176.094 -0.555 0.000 1.011 27 V CA -1.579 60.444 62.300 -0.461 0.000 0.858 27 V CB 1.267 32.799 31.823 -0.485 0.000 1.104 27 V HN 0.182 nan 8.190 nan 0.000 0.456 28 P HA -0.074 nan 4.420 nan 0.000 0.236 28 P C 0.949 178.200 177.300 -0.083 0.000 1.177 28 P CA 0.796 63.812 63.100 -0.141 0.000 0.773 28 P CB 0.091 31.785 31.700 -0.010 0.000 0.878 29 Y N -1.205 119.121 120.300 0.043 0.000 2.482 29 Y HA 0.355 4.904 4.550 -0.001 0.000 0.270 29 Y C 1.156 177.097 175.900 0.067 0.000 1.152 29 Y CA -1.013 57.119 58.100 0.054 0.000 1.292 29 Y CB -1.303 37.185 38.460 0.046 0.000 1.070 29 Y HN -0.156 nan 8.280 nan 0.000 0.528 30 Q N 2.820 122.486 119.800 -0.224 0.000 2.297 30 Q HA 0.406 4.745 4.340 -0.001 0.000 0.267 30 Q C -0.451 175.636 176.000 0.145 0.000 1.006 30 Q CA -0.436 55.350 55.803 -0.029 0.000 0.896 30 Q CB 1.111 29.727 28.738 -0.203 0.000 1.186 30 Q HN 0.353 nan 8.270 nan 0.000 0.392 31 V N 1.056 121.098 119.914 0.213 0.000 2.919 31 V HA 0.813 4.933 4.120 -0.001 0.000 0.316 31 V C -0.547 175.722 176.094 0.292 0.000 1.077 31 V CA -0.792 61.640 62.300 0.220 0.000 0.977 31 V CB 1.975 33.872 31.823 0.123 0.000 1.039 31 V HN 0.727 nan 8.190 nan 0.000 0.441 32 S N 2.871 118.650 115.700 0.132 0.000 2.451 32 S HA 0.685 5.155 4.470 -0.001 0.000 0.301 32 S C -0.612 173.889 174.600 -0.165 0.000 1.116 32 S CA -0.742 57.456 58.200 -0.004 0.000 1.093 32 S CB 0.466 63.457 63.200 -0.348 0.000 1.017 32 S HN 0.761 nan 8.310 nan 0.000 0.482 33 L N 5.393 126.391 121.223 -0.375 0.000 2.276 33 L HA 0.509 4.849 4.340 -0.001 0.000 0.286 33 L C 0.706 177.167 176.870 -0.681 0.000 1.061 33 L CA -0.617 53.876 54.840 -0.579 0.000 0.807 33 L CB 0.762 42.280 42.059 -0.901 0.000 1.177 33 L HN 0.668 nan 8.230 nan 0.000 0.429 38 G N 0.525 109.034 108.800 -0.485 0.000 2.213 38 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.226 38 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.226 38 G C -0.202 174.618 174.900 -0.133 0.000 0.992 38 G CA 0.616 45.550 45.100 -0.278 0.000 0.632 38 G HN 1.943 nan 8.290 nan 0.000 0.511 39 Y N -2.460 117.816 120.300 -0.040 0.000 2.687 39 Y HA 0.664 5.213 4.550 -0.001 0.000 0.338 39 Y C -0.398 175.510 175.900 0.013 0.000 1.189 39 Y CA -1.375 56.707 58.100 -0.030 0.000 1.097 39 Y CB 0.025 38.469 38.460 -0.026 0.000 1.342 39 Y HN 0.448 nan 8.280 nan 0.000 0.461 40 H N 2.449 121.535 119.070 0.027 0.000 2.964 40 H HA 0.289 4.844 4.556 -0.001 0.000 0.328 40 H C -0.022 175.412 175.328 0.177 0.000 1.030 40 H CA 0.625 56.633 56.048 -0.067 0.000 1.445 40 H CB 0.514 30.167 29.762 -0.182 0.000 1.449 40 H HN 0.671 nan 8.280 nan 0.000 0.581 41 F N 1.020 120.613 119.950 -0.594 0.000 2.880 41 F HA 0.442 4.968 4.527 -0.001 0.000 0.346 41 F C -0.623 174.946 175.800 -0.385 0.000 1.054 41 F CA -0.719 57.092 58.000 -0.314 0.000 1.151 41 F CB 0.003 38.983 39.000 -0.033 0.000 1.066 41 F HN 0.478 nan 8.300 nan 0.000 0.566 42 c N 0.650 118.551 118.600 -1.165 0.000 3.307 42 c HA 0.721 5.290 4.570 -0.001 0.000 0.333 42 c C 0.652 174.549 174.090 -0.322 0.000 1.291 42 c CA -0.617 55.386 56.329 -0.542 0.000 1.273 42 c CB 1.104 43.336 42.510 -0.465 0.000 1.580 42 c HN 0.711 nan 8.230 nan 0.000 0.481 43 G N 0.174 108.996 108.800 0.036 0.000 2.535 43 G HA2 0.794 4.753 3.960 -0.001 0.000 0.303 43 G HA3 0.794 4.753 3.960 -0.001 0.000 0.303 43 G C -0.122 174.811 174.900 0.055 0.000 1.237 43 G CA 0.298 45.497 45.100 0.165 0.000 0.986 43 G HN 1.475 nan 8.290 nan 0.000 0.494 44 G N -1.969 106.899 108.800 0.114 0.000 2.495 44 G HA2 0.518 4.477 3.960 -0.001 0.000 0.294 44 G HA3 0.518 4.477 3.960 -0.001 0.000 0.294 44 G C -1.406 173.587 174.900 0.156 0.000 1.397 44 G CA -0.311 44.849 45.100 0.100 0.000 0.790 44 G HN 0.886 nan 8.290 nan 0.000 0.486 45 S N -0.524 115.272 115.700 0.160 0.000 2.594 45 S HA 0.496 4.965 4.470 -0.001 0.000 0.296 45 S C -0.770 173.938 174.600 0.180 0.000 1.124 45 S CA -0.478 57.849 58.200 0.211 0.000 1.011 45 S CB 1.665 64.974 63.200 0.180 0.000 1.016 45 S HN 0.748 nan 8.310 nan 0.000 0.485 46 L N 5.046 126.391 121.223 0.203 0.000 2.361 46 L HA 0.414 4.754 4.340 -0.001 0.000 0.278 46 L C 0.615 177.575 176.870 0.150 0.000 1.113 46 L CA 0.350 55.291 54.840 0.169 0.000 0.849 46 L CB 0.087 42.242 42.059 0.161 0.000 1.155 46 L HN 0.819 nan 8.230 nan 0.000 0.452 47 I N 0.978 121.632 120.570 0.141 0.000 4.187 47 I HA 0.430 4.600 4.170 -0.001 0.000 0.326 47 I C -0.008 176.168 176.117 0.099 0.000 1.302 47 I CA -0.168 61.192 61.300 0.100 0.000 1.196 47 I CB 0.037 38.083 38.000 0.075 0.000 1.095 47 I HN 0.671 nan 8.210 nan 0.000 0.411 48 N N 0.082 118.868 118.700 0.144 0.000 3.308 48 N HA 0.104 4.844 4.740 -0.001 0.000 0.276 48 N C 0.430 176.022 175.510 0.137 0.000 1.533 48 N CA -0.022 53.106 53.050 0.131 0.000 0.878 48 N CB 0.514 39.080 38.487 0.131 0.000 1.566 48 N HN -0.086 nan 8.380 nan 0.000 0.546 49 S N -1.738 114.028 115.700 0.110 0.000 2.469 49 S HA -0.138 4.331 4.470 -0.001 0.000 0.238 49 S C 0.922 175.555 174.600 0.055 0.000 0.998 49 S CA 1.408 59.654 58.200 0.076 0.000 0.957 49 S CB -0.361 62.872 63.200 0.055 0.000 0.764 49 S HN 0.682 nan 8.310 nan 0.000 0.514 50 Q N -1.101 118.749 119.800 0.084 0.000 2.093 50 Q HA 0.337 4.676 4.340 -0.001 0.000 0.217 50 Q C -1.556 174.289 176.000 -0.258 0.000 0.785 50 Q CA -0.443 55.312 55.803 -0.080 0.000 1.038 50 Q CB 0.747 29.410 28.738 -0.125 0.000 1.190 50 Q HN 0.636 nan 8.270 nan 0.000 0.468 51 W N -0.306 120.998 121.300 0.007 0.000 3.022 51 W HA 0.589 5.249 4.660 -0.001 0.000 0.335 51 W C -1.017 175.513 176.519 0.018 0.000 1.133 51 W CA -0.660 56.686 57.345 0.002 0.000 1.219 51 W CB 1.603 31.052 29.460 -0.020 0.000 1.409 51 W HN -0.314 nan 8.180 nan 0.000 0.507 52 V N 3.342 123.420 119.914 0.273 0.000 2.680 52 V HA 0.594 4.714 4.120 -0.001 0.000 0.309 52 V C -0.935 175.281 176.094 0.204 0.000 1.052 52 V CA -1.162 61.252 62.300 0.190 0.000 0.908 52 V CB 1.909 33.800 31.823 0.114 0.000 1.001 52 V HN 0.316 nan 8.190 nan 0.000 0.431 53 V N 3.837 123.848 119.914 0.161 0.000 2.459 53 V HA 0.846 4.965 4.120 -0.001 0.000 0.295 53 V C -0.062 176.099 176.094 0.112 0.000 1.029 53 V CA 0.409 62.797 62.300 0.147 0.000 0.874 53 V CB 1.986 33.891 31.823 0.137 0.000 0.985 53 V HN 1.031 nan 8.190 nan 0.000 0.438 54 S N 4.408 120.162 115.700 0.089 0.000 2.903 54 S HA 0.888 5.357 4.470 -0.001 0.000 0.314 54 S C -0.405 174.189 174.600 -0.009 0.000 1.177 54 S CA -0.007 58.214 58.200 0.036 0.000 0.859 54 S CB 1.727 64.935 63.200 0.012 0.000 1.265 54 S HN 1.421 nan 8.310 nan 0.000 0.584 55 A N 0.643 123.409 122.820 -0.090 0.000 2.327 55 A HA 0.715 5.034 4.320 -0.001 0.000 0.283 55 A C 1.230 178.678 177.584 -0.226 0.000 1.127 55 A CA 0.185 52.120 52.037 -0.171 0.000 0.810 55 A CB 0.233 19.045 19.000 -0.314 0.000 1.066 55 A HN 1.334 nan 8.150 nan 0.000 0.492 56 A N 1.134 123.757 122.820 -0.328 0.000 1.978 56 A HA -0.179 4.140 4.320 -0.001 0.000 0.220 56 A C 1.748 179.102 177.584 -0.383 0.000 1.170 56 A CA 1.821 53.537 52.037 -0.536 0.000 0.636 56 A CB -1.002 17.207 19.000 -1.320 0.000 0.810 56 A HN 1.094 nan 8.150 nan 0.000 0.448 57 H N -2.138 116.801 119.070 -0.218 0.000 2.559 57 H HA -0.008 4.548 4.556 -0.001 0.000 0.273 57 H C 1.304 176.700 175.328 0.115 0.000 1.000 57 H CA 1.186 57.268 56.048 0.057 0.000 1.195 57 H CB -0.615 29.241 29.762 0.156 0.000 1.368 57 H HN 0.413 nan 8.280 nan 0.000 0.592 58 c N 1.012 119.506 118.600 -0.176 0.000 2.626 58 c HA 0.052 4.622 4.570 -0.001 0.000 0.266 58 c C 0.895 175.079 174.090 0.156 0.000 1.317 58 c CA -0.663 55.689 56.329 0.038 0.000 1.716 58 c CB -2.147 40.347 42.510 -0.026 0.000 1.819 58 c HN 0.584 nan 8.230 nan 0.000 0.578 59 Y N 4.244 124.558 120.300 0.023 0.000 2.717 59 Y HA 0.331 4.881 4.550 -0.000 0.000 0.330 59 Y C 0.436 176.337 175.900 0.002 0.000 1.217 59 Y CA 0.435 58.553 58.100 0.029 0.000 1.506 59 Y CB -0.004 38.464 38.460 0.014 0.000 1.268 59 Y HN 0.509 nan 8.280 nan 0.000 0.561 60 K N 2.496 122.246 120.400 -1.084 0.000 2.615 60 K HA 0.580 4.900 4.320 -0.001 0.000 0.291 60 K C -1.260 174.845 176.600 -0.826 0.000 1.017 60 K CA -0.705 54.927 56.287 -1.091 0.000 0.882 60 K CB 0.623 32.728 32.500 -0.658 0.000 1.522 60 K HN 0.582 nan 8.250 nan 0.000 0.412 61 S N -0.734 114.657 115.700 -0.515 0.000 2.632 61 S HA 0.565 5.035 4.470 -0.001 0.000 0.267 61 S C 0.900 175.376 174.600 -0.207 0.000 1.276 61 S CA 0.124 58.177 58.200 -0.245 0.000 0.998 61 S CB 0.676 63.800 63.200 -0.126 0.000 0.953 61 S HN 1.710 nan 8.310 nan 0.000 0.547 62 G N 0.452 109.175 108.800 -0.128 0.000 2.225 62 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.264 62 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.264 62 G C -0.193 174.639 174.900 -0.114 0.000 1.060 62 G CA 0.072 45.101 45.100 -0.119 0.000 0.833 62 G HN 0.806 nan 8.290 nan 0.000 0.498 63 I N 0.176 120.703 120.570 -0.071 0.000 2.395 63 I HA 0.296 4.465 4.170 -0.001 0.000 0.289 63 I C 0.667 176.756 176.117 -0.046 0.000 1.023 63 I CA -0.234 61.059 61.300 -0.011 0.000 1.350 63 I CB 1.525 39.554 38.000 0.049 0.000 1.409 63 I HN 0.271 nan 8.210 nan 0.000 0.507 64 Q N 5.816 125.573 119.800 -0.072 0.000 2.307 64 Q HA 0.432 4.771 4.340 -0.001 0.000 0.262 64 Q C -1.385 174.551 176.000 -0.108 0.000 0.961 64 Q CA -0.717 55.027 55.803 -0.099 0.000 0.882 64 Q CB 2.007 30.652 28.738 -0.155 0.000 1.264 64 Q HN 0.493 nan 8.270 nan 0.000 0.446 65 V N 5.105 124.980 119.914 -0.065 0.000 2.461 65 V HA 0.347 4.466 4.120 -0.001 0.000 0.275 65 V C -0.039 176.054 176.094 -0.002 0.000 1.047 65 V CA -0.200 62.073 62.300 -0.045 0.000 0.955 65 V CB 1.068 32.882 31.823 -0.015 0.000 0.988 65 V HN 0.718 nan 8.190 nan 0.000 0.471 66 R N 5.587 126.079 120.500 -0.014 0.000 2.275 66 R HA 0.605 4.945 4.340 -0.001 0.000 0.326 66 R C -0.876 175.497 176.300 0.121 0.000 0.973 66 R CA -0.475 55.681 56.100 0.093 0.000 0.854 66 R CB 1.221 31.476 30.300 -0.075 0.000 1.156 66 R HN 0.594 nan 8.270 nan 0.000 0.487 70 E N 0.539 120.841 120.200 0.170 0.000 2.331 70 E HA 0.363 4.713 4.350 -0.001 0.000 0.272 70 E C 0.075 176.861 176.600 0.310 0.000 1.036 70 E CA -0.179 56.345 56.400 0.208 0.000 0.864 70 E CB 2.560 32.339 29.700 0.132 0.000 1.035 70 E HN 0.225 nan 8.360 nan 0.000 0.408 71 D N 1.096 121.644 120.400 0.246 0.000 3.061 71 D HA -0.062 4.578 4.640 -0.001 0.000 0.243 71 D C 0.002 176.505 176.300 0.338 0.000 1.572 71 D CA -0.099 54.069 54.000 0.281 0.000 1.269 71 D CB 0.226 41.108 40.800 0.136 0.000 1.023 71 D HN 0.232 nan 8.370 nan 0.000 0.280 72 N N 1.157 119.964 118.700 0.179 0.000 2.416 72 N HA 0.038 4.778 4.740 -0.001 0.000 0.265 72 N C 1.175 176.703 175.510 0.030 0.000 1.195 72 N CA 0.003 53.130 53.050 0.128 0.000 0.943 72 N CB 0.494 39.030 38.487 0.082 0.000 1.115 72 N HN 0.428 nan 8.380 nan 0.000 0.481 73 I N 0.427 120.934 120.570 -0.106 0.000 3.176 73 I HA 0.038 4.208 4.170 -0.001 0.000 0.275 73 I C 0.669 176.705 176.117 -0.135 0.000 1.298 73 I CA 0.558 61.692 61.300 -0.276 0.000 1.445 73 I CB -0.087 37.499 38.000 -0.690 0.000 1.075 73 I HN 0.195 nan 8.210 nan 0.000 0.482 74 N N 0.776 119.443 118.700 -0.055 0.000 2.236 74 N HA 0.240 4.980 4.740 -0.001 0.000 0.196 74 N C -0.326 175.191 175.510 0.011 0.000 1.114 74 N CA 0.310 53.349 53.050 -0.019 0.000 0.859 74 N CB 1.436 39.921 38.487 -0.003 0.000 0.982 74 N HN 0.187 nan 8.380 nan 0.000 0.493 75 V N 1.006 120.935 119.914 0.025 0.000 2.638 75 V HA 0.316 4.435 4.120 -0.001 0.000 0.306 75 V C -0.058 176.068 176.094 0.053 0.000 1.052 75 V CA -0.917 61.405 62.300 0.037 0.000 0.885 75 V CB 2.672 34.515 31.823 0.033 0.000 0.999 75 V HN -0.306 nan 8.190 nan 0.000 0.424 76 V N 4.213 124.160 119.914 0.054 0.000 2.387 76 V HA 0.192 4.312 4.120 -0.001 0.000 0.260 76 V C 0.993 177.094 176.094 0.012 0.000 1.054 76 V CA 0.273 62.599 62.300 0.042 0.000 0.967 76 V CB 0.504 32.345 31.823 0.030 0.000 1.036 76 V HN 1.024 nan 8.190 nan 0.000 0.481 77 E N 3.430 123.636 120.200 0.009 0.000 2.460 77 E HA 0.268 4.617 4.350 -0.001 0.000 0.200 77 E C 1.619 178.212 176.600 -0.012 0.000 1.011 77 E CA 0.636 57.040 56.400 0.006 0.000 0.912 77 E CB 0.721 30.435 29.700 0.023 0.000 0.953 77 E HN 1.003 nan 8.360 nan 0.000 0.494 78 G N 1.284 110.062 108.800 -0.036 0.000 2.205 78 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.180 78 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.180 78 G C 0.582 175.447 174.900 -0.058 0.000 1.004 78 G CA -0.168 44.901 45.100 -0.051 0.000 0.670 78 G HN 0.116 nan 8.290 nan 0.000 0.496 79 N N 0.637 119.307 118.700 -0.049 0.000 2.187 79 N HA 0.175 4.914 4.740 -0.001 0.000 0.212 79 N C 0.078 175.552 175.510 -0.060 0.000 1.152 79 N CA 0.151 53.175 53.050 -0.042 0.000 0.872 79 N CB 0.765 39.245 38.487 -0.011 0.000 1.025 79 N HN 0.532 nan 8.380 nan 0.000 0.514 80 E N 1.114 121.244 120.200 -0.117 0.000 2.383 80 E HA 0.165 4.514 4.350 -0.001 0.000 0.264 80 E C -0.166 176.285 176.600 -0.248 0.000 1.050 80 E CA 0.374 56.672 56.400 -0.170 0.000 0.896 80 E CB 0.820 30.319 29.700 -0.335 0.000 0.982 80 E HN 0.062 nan 8.360 nan 0.000 0.424 81 Q N 1.539 121.259 119.800 -0.133 0.000 2.321 81 Q HA 0.407 4.746 4.340 -0.001 0.000 0.270 81 Q C -1.251 174.811 176.000 0.104 0.000 1.032 81 Q CA -0.669 55.073 55.803 -0.103 0.000 0.784 81 Q CB 1.343 30.067 28.738 -0.023 0.000 1.264 81 Q HN 0.360 nan 8.270 nan 0.000 0.448 82 F N 3.310 123.242 119.950 -0.030 0.000 2.402 82 F HA 0.554 5.081 4.527 -0.001 0.000 0.355 82 F C -0.112 175.664 175.800 -0.040 0.000 1.123 82 F CA -1.226 56.749 58.000 -0.040 0.000 1.021 82 F CB 0.702 39.675 39.000 -0.044 0.000 1.160 82 F HN 0.333 nan 8.300 nan 0.000 0.451 83 I N 2.082 122.731 120.570 0.133 0.000 2.512 83 I HA 0.250 4.420 4.170 -0.001 0.000 0.287 83 I C -0.175 175.942 176.117 0.001 0.000 1.069 83 I CA -0.548 60.779 61.300 0.045 0.000 1.056 83 I CB 2.100 40.109 38.000 0.016 0.000 1.229 83 I HN 0.320 nan 8.210 nan 0.000 0.429 84 S N 3.759 119.449 115.700 -0.015 0.000 2.572 84 S HA 0.448 4.917 4.470 -0.001 0.000 0.279 84 S C 0.405 174.970 174.600 -0.057 0.000 1.341 84 S CA -0.655 57.522 58.200 -0.039 0.000 1.043 84 S CB 1.165 64.343 63.200 -0.038 0.000 0.887 84 S HN 0.693 nan 8.310 nan 0.000 0.516 85 A N 1.947 124.731 122.820 -0.060 0.000 2.440 85 A HA 0.385 4.704 4.320 -0.001 0.000 0.251 85 A C 1.256 178.794 177.584 -0.077 0.000 1.089 85 A CA -0.199 51.792 52.037 -0.076 0.000 0.779 85 A CB 0.088 19.059 19.000 -0.048 0.000 1.022 85 A HN 0.920 nan 8.150 nan 0.000 0.492 86 S N 1.252 116.885 115.700 -0.113 0.000 2.470 86 S HA 0.203 4.673 4.470 -0.001 0.000 0.222 86 S C 0.516 175.075 174.600 -0.069 0.000 1.024 86 S CA 0.627 58.772 58.200 -0.092 0.000 0.931 86 S CB -0.023 63.107 63.200 -0.117 0.000 0.791 86 S HN 0.791 nan 8.310 nan 0.000 0.513 87 K N 0.266 120.615 120.400 -0.085 0.000 2.557 87 K HA 0.497 4.817 4.320 -0.001 0.000 0.261 87 K C -1.877 174.735 176.600 0.019 0.000 0.932 87 K CA -0.313 55.962 56.287 -0.020 0.000 0.829 87 K CB 1.985 34.473 32.500 -0.020 0.000 1.358 87 K HN 0.091 nan 8.250 nan 0.000 0.430 88 S N 3.162 118.927 115.700 0.107 0.000 2.500 88 S HA 0.599 5.069 4.470 -0.001 0.000 0.301 88 S C -0.755 173.958 174.600 0.188 0.000 1.092 88 S CA -0.680 57.626 58.200 0.176 0.000 1.030 88 S CB 0.817 64.170 63.200 0.255 0.000 1.031 88 S HN 0.457 nan 8.310 nan 0.000 0.483 89 I N 2.944 123.651 120.570 0.228 0.000 2.466 89 I HA 0.295 4.465 4.170 -0.001 0.000 0.279 89 I C -0.577 175.703 176.117 0.271 0.000 1.033 89 I CA -0.704 60.734 61.300 0.230 0.000 1.123 89 I CB 1.502 39.654 38.000 0.253 0.000 1.237 89 I HN 0.253 nan 8.210 nan 0.000 0.460 90 V N 5.172 125.173 119.914 0.146 0.000 2.686 90 V HA 0.040 4.160 4.120 -0.001 0.000 0.295 90 V C 0.813 176.984 176.094 0.128 0.000 1.055 90 V CA -0.297 62.057 62.300 0.090 0.000 1.050 90 V CB 0.759 32.549 31.823 -0.055 0.000 0.984 90 V HN 0.605 nan 8.190 nan 0.000 0.482 91 H N 7.914 126.929 119.070 -0.091 0.000 3.064 91 H HA 0.002 4.558 4.556 -0.001 0.000 0.329 91 H C -1.389 173.850 175.328 -0.149 0.000 1.020 91 H CA -0.841 54.973 56.048 -0.390 0.000 1.402 91 H CB 1.507 30.886 29.762 -0.639 0.000 1.379 91 H HN 0.425 nan 8.280 nan 0.000 0.594 92 P HA -0.094 nan 4.420 nan 0.000 0.219 92 P C 0.690 178.002 177.300 0.021 0.000 1.146 92 P CA 0.969 63.974 63.100 -0.159 0.000 0.808 92 P CB 0.405 31.982 31.700 -0.207 0.000 0.779 93 S N -2.080 113.758 115.700 0.229 0.000 2.568 93 S HA 0.081 4.550 4.470 -0.001 0.000 0.232 93 S C 0.275 174.983 174.600 0.180 0.000 0.975 93 S CA -0.609 57.714 58.200 0.204 0.000 0.949 93 S CB -0.780 62.545 63.200 0.208 0.000 0.829 93 S HN 0.099 nan 8.310 nan 0.000 0.479 94 Y N 4.186 124.529 120.300 0.071 0.000 2.721 94 Y HA 0.154 4.705 4.550 0.001 0.000 0.329 94 Y C 0.183 176.076 175.900 -0.011 0.000 1.211 94 Y CA -0.378 57.721 58.100 -0.002 0.000 1.512 94 Y CB 0.137 38.596 38.460 -0.002 0.000 1.249 94 Y HN 0.078 nan 8.280 nan 0.000 0.549 95 N N 3.771 122.140 118.700 -0.551 0.000 2.479 95 N HA 0.076 4.815 4.740 -0.001 0.000 0.261 95 N C 0.180 175.144 175.510 -0.911 0.000 0.979 95 N CA 0.259 52.957 53.050 -0.587 0.000 0.930 95 N CB 1.421 39.741 38.487 -0.278 0.000 1.172 95 N HN 0.764 nan 8.380 nan 0.000 0.499 96 S N 3.074 118.223 115.700 -0.919 0.000 2.481 96 S HA -0.017 4.452 4.470 -0.001 0.000 0.231 96 S C 1.129 175.549 174.600 -0.300 0.000 0.996 96 S CA 0.398 58.229 58.200 -0.616 0.000 0.942 96 S CB 0.069 63.113 63.200 -0.261 0.000 0.768 96 S HN 0.505 nan 8.310 nan 0.000 0.520 97 N N 2.249 120.781 118.700 -0.280 0.000 2.173 97 N HA -0.035 4.705 4.740 -0.001 0.000 0.184 97 N C 1.963 177.316 175.510 -0.263 0.000 1.025 97 N CA 2.070 54.989 53.050 -0.219 0.000 0.852 97 N CB -0.828 37.556 38.487 -0.172 0.000 0.998 97 N HN 0.786 nan 8.380 nan 0.000 0.427 98 T N -1.248 113.145 114.554 -0.267 0.000 3.065 98 T HA 0.237 4.586 4.350 -0.001 0.000 0.252 98 T C 1.099 175.605 174.700 -0.322 0.000 1.099 98 T CA -0.044 61.886 62.100 -0.283 0.000 1.063 98 T CB -0.034 68.721 68.868 -0.188 0.000 0.948 98 T HN 0.203 nan 8.240 nan 0.000 0.506 99 L N -0.187 120.883 121.223 -0.255 0.000 4.429 99 L HA -0.184 4.156 4.340 -0.001 0.000 0.422 99 L C 0.203 177.110 176.870 0.062 0.000 1.149 99 L CA 0.165 54.970 54.840 -0.059 0.000 0.972 99 L CB -2.510 39.476 42.059 -0.122 0.000 2.059 99 L HN 0.367 nan 8.230 nan 0.000 0.870 100 N N 2.263 120.953 118.700 -0.015 0.000 2.458 100 N HA 0.078 4.817 4.740 -0.001 0.000 0.258 100 N C 0.722 176.291 175.510 0.097 0.000 1.219 100 N CA 0.747 53.825 53.050 0.045 0.000 0.902 100 N CB 0.241 38.727 38.487 -0.001 0.000 1.076 100 N HN 0.261 nan 8.380 nan 0.000 0.455 101 N N 0.993 119.742 118.700 0.082 0.000 2.780 101 N HA -0.219 4.520 4.740 -0.001 0.000 0.247 101 N C -1.308 174.163 175.510 -0.065 0.000 1.076 101 N CA 0.398 53.395 53.050 -0.088 0.000 0.688 101 N CB -1.140 37.212 38.487 -0.224 0.000 0.957 101 N HN 0.644 nan 8.380 nan 0.000 0.551 102 D N 1.355 121.763 120.400 0.013 0.000 2.551 102 D HA 0.438 5.078 4.640 -0.001 0.000 0.223 102 D C 0.010 176.195 176.300 -0.191 0.000 1.144 102 D CA 0.098 54.091 54.000 -0.011 0.000 1.025 102 D CB -0.194 40.725 40.800 0.199 0.000 1.085 102 D HN 0.503 nan 8.370 nan 0.000 0.506 103 I N 2.456 122.838 120.570 -0.313 0.000 2.775 103 I HA 0.407 4.577 4.170 -0.001 0.000 0.295 103 I C -1.605 174.461 176.117 -0.085 0.000 1.287 103 I CA -0.866 60.294 61.300 -0.233 0.000 1.029 103 I CB 1.458 39.197 38.000 -0.436 0.000 1.282 103 I HN 0.218 nan 8.210 nan 0.000 0.426 104 M N 6.600 126.247 119.600 0.078 0.000 2.465 104 M HA 0.565 5.044 4.480 -0.001 0.000 0.284 104 M C -2.335 174.124 176.300 0.265 0.000 1.212 104 M CA -0.790 54.641 55.300 0.219 0.000 0.910 104 M CB 2.303 34.968 32.600 0.109 0.000 1.725 104 M HN 0.414 nan 8.290 nan 0.000 0.477 105 L N 3.114 124.529 121.223 0.321 0.000 2.325 105 L HA 0.706 5.045 4.340 -0.001 0.000 0.278 105 L C -1.036 176.038 176.870 0.340 0.000 1.023 105 L CA -0.740 54.283 54.840 0.305 0.000 0.811 105 L CB 2.056 44.226 42.059 0.185 0.000 1.249 105 L HN 0.692 nan 8.230 nan 0.000 0.431 106 I N 2.944 123.700 120.570 0.310 0.000 2.447 106 I HA 0.333 4.502 4.170 -0.001 0.000 0.287 106 I C -0.362 175.688 176.117 -0.112 0.000 1.023 106 I CA -0.592 60.777 61.300 0.116 0.000 1.083 106 I CB 1.971 40.013 38.000 0.069 0.000 1.245 106 I HN 0.490 nan 8.210 nan 0.000 0.434 107 K N 6.798 126.901 120.400 -0.496 0.000 2.172 107 K HA 0.578 4.898 4.320 -0.001 0.000 0.276 107 K C -0.906 175.397 176.600 -0.496 0.000 1.013 107 K CA -0.577 55.101 56.287 -1.015 0.000 0.913 107 K CB 1.068 32.731 32.500 -1.394 0.000 1.055 107 K HN 0.550 nan 8.250 nan 0.000 0.461 108 L N 4.681 125.644 121.223 -0.434 0.000 2.371 108 L HA 0.182 4.521 4.340 -0.001 0.000 0.272 108 L C 1.383 178.129 176.870 -0.207 0.000 1.124 108 L CA -0.266 54.435 54.840 -0.232 0.000 0.816 108 L CB 0.945 42.911 42.059 -0.155 0.000 1.129 108 L HN 0.724 nan 8.230 nan 0.000 0.448 109 K N 0.761 121.082 120.400 -0.131 0.000 2.147 109 K HA -0.079 4.240 4.320 -0.001 0.000 0.205 109 K C 0.484 177.035 176.600 -0.081 0.000 1.049 109 K CA 1.042 57.270 56.287 -0.099 0.000 0.936 109 K CB 0.097 32.558 32.500 -0.065 0.000 0.722 109 K HN 0.775 nan 8.250 nan 0.000 0.446 110 S N -1.079 114.578 115.700 -0.072 0.000 2.595 110 S HA 0.645 5.115 4.470 -0.001 0.000 0.281 110 S C -0.808 173.762 174.600 -0.050 0.000 1.117 110 S CA -1.211 56.958 58.200 -0.051 0.000 0.873 110 S CB 2.048 65.230 63.200 -0.031 0.000 1.108 110 S HN 0.102 nan 8.310 nan 0.000 0.477 111 A N 1.245 124.045 122.820 -0.034 0.000 2.440 111 A HA 0.690 5.010 4.320 -0.001 0.000 0.251 111 A C 0.778 178.357 177.584 -0.008 0.000 1.089 111 A CA -0.093 51.933 52.037 -0.019 0.000 0.779 111 A CB -0.572 18.427 19.000 -0.002 0.000 1.022 111 A HN 1.679 nan 8.150 nan 0.000 0.492 112 A N 2.499 125.320 122.820 0.002 0.000 2.445 112 A HA 0.477 4.796 4.320 -0.001 0.000 0.242 112 A C 0.690 178.282 177.584 0.014 0.000 1.075 112 A CA -0.015 52.029 52.037 0.012 0.000 0.777 112 A CB -0.071 18.945 19.000 0.027 0.000 1.013 112 A HN 0.940 nan 8.150 nan 0.000 0.493 113 S N 1.884 117.589 115.700 0.008 0.000 2.400 113 S HA 0.369 4.838 4.470 -0.001 0.000 0.295 113 S C -0.059 174.550 174.600 0.015 0.000 1.113 113 S CA -0.255 57.950 58.200 0.008 0.000 1.064 113 S CB -0.199 63.000 63.200 -0.002 0.000 0.990 113 S HN 0.487 nan 8.310 nan 0.000 0.502 114 L N 4.689 125.926 121.223 0.022 0.000 2.349 114 L HA 0.456 4.796 4.340 -0.001 0.000 0.275 114 L C 0.359 177.243 176.870 0.024 0.000 1.115 114 L CA -0.430 54.428 54.840 0.030 0.000 0.820 114 L CB 0.236 42.318 42.059 0.038 0.000 1.135 114 L HN 0.702 nan 8.230 nan 0.000 0.445 115 N N -0.540 118.175 118.700 0.026 0.000 3.364 115 N HA 0.184 4.924 4.740 -0.001 0.000 0.294 115 N C -0.162 175.364 175.510 0.026 0.000 1.562 115 N CA -0.808 52.255 53.050 0.021 0.000 0.862 115 N CB 0.848 39.343 38.487 0.012 0.000 1.691 115 N HN 0.155 nan 8.380 nan 0.000 0.572 116 S N -1.136 114.577 115.700 0.022 0.000 2.474 116 S HA 0.047 4.517 4.470 -0.001 0.000 0.235 116 S C 1.126 175.740 174.600 0.023 0.000 0.997 116 S CA 0.700 58.915 58.200 0.025 0.000 0.949 116 S CB -0.386 62.825 63.200 0.020 0.000 0.766 116 S HN 0.411 nan 8.310 nan 0.000 0.517 117 R N -0.073 120.437 120.500 0.017 0.000 2.308 117 R HA 0.220 4.559 4.340 -0.001 0.000 0.202 117 R C -0.574 175.736 176.300 0.017 0.000 0.898 117 R CA 0.274 56.381 56.100 0.012 0.000 1.046 117 R CB 0.730 31.035 30.300 0.008 0.000 1.026 117 R HN 0.108 nan 8.270 nan 0.000 0.512 118 V N 1.154 121.085 119.914 0.028 0.000 2.419 118 V HA 0.632 4.751 4.120 -0.001 0.000 0.287 118 V C -0.829 175.300 176.094 0.058 0.000 1.017 118 V CA -0.775 61.550 62.300 0.042 0.000 0.844 118 V CB 1.447 33.292 31.823 0.036 0.000 1.011 118 V HN 0.182 nan 8.190 nan 0.000 0.429 119 A N 3.294 126.166 122.820 0.087 0.000 2.549 119 A HA 0.852 5.171 4.320 -0.001 0.000 0.297 119 A C -0.245 177.432 177.584 0.155 0.000 1.061 119 A CA -0.526 51.575 52.037 0.107 0.000 0.690 119 A CB 1.881 20.947 19.000 0.109 0.000 1.287 119 A HN 0.592 nan 8.150 nan 0.000 0.402 120 S N 0.091 115.865 115.700 0.125 0.000 2.593 120 S HA 0.454 4.923 4.470 -0.001 0.000 0.269 120 S C -0.066 174.598 174.600 0.106 0.000 1.334 120 S CA -0.002 58.271 58.200 0.121 0.000 1.015 120 S CB 0.726 63.975 63.200 0.082 0.000 0.912 120 S HN 0.798 nan 8.310 nan 0.000 0.541 121 I N 1.520 122.112 120.570 0.036 0.000 2.404 121 I HA 0.325 4.495 4.170 -0.001 0.000 0.293 121 I C -0.045 176.022 176.117 -0.083 0.000 0.992 121 I CA -0.004 61.216 61.300 -0.133 0.000 1.149 121 I CB 1.407 39.103 38.000 -0.507 0.000 1.315 121 I HN 0.508 nan 8.210 nan 0.000 0.446 122 S N 6.867 122.520 115.700 -0.078 0.000 2.560 122 S HA 0.357 4.826 4.470 -0.001 0.000 0.284 122 S C 0.026 174.597 174.600 -0.048 0.000 1.327 122 S CA -0.429 57.743 58.200 -0.046 0.000 1.055 122 S CB 0.179 63.356 63.200 -0.038 0.000 0.868 122 S HN 0.484 nan 8.310 nan 0.000 0.506 123 L N 4.393 125.602 121.223 -0.022 0.000 2.436 123 L HA 0.317 4.656 4.340 -0.001 0.000 0.265 123 L C -1.898 174.967 176.870 -0.008 0.000 1.168 123 L CA -1.977 52.859 54.840 -0.005 0.000 0.815 123 L CB 0.089 42.153 42.059 0.009 0.000 1.109 123 L HN 0.374 nan 8.230 nan 0.000 0.462 124 P HA 0.123 nan 4.420 nan 0.000 0.275 124 P C -0.605 176.693 177.300 -0.004 0.000 1.228 124 P CA -0.361 62.735 63.100 -0.007 0.000 0.786 124 P CB 0.813 32.511 31.700 -0.004 0.000 0.927 128 c N 2.101 120.673 118.600 -0.047 0.000 2.656 128 c HA 0.789 5.358 4.570 -0.001 0.000 0.391 128 c C 1.411 175.440 174.090 -0.102 0.000 1.300 128 c CA 0.291 56.576 56.329 -0.073 0.000 2.302 128 c CB -0.241 42.228 42.510 -0.068 0.000 2.655 128 c HN 1.136 nan 8.230 nan 0.000 0.656 129 A N 2.499 125.222 122.820 -0.162 0.000 2.303 129 A HA 0.652 4.972 4.320 -0.001 0.000 0.317 129 A C 0.230 177.695 177.584 -0.198 0.000 1.149 129 A CA -0.166 51.763 52.037 -0.180 0.000 0.822 129 A CB 0.476 19.342 19.000 -0.223 0.000 1.131 129 A HN 0.889 nan 8.150 nan 0.000 0.493 133 G N 0.629 109.392 108.800 -0.062 0.000 2.234 133 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.235 133 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.235 133 G C 0.540 175.405 174.900 -0.057 0.000 0.997 133 G CA 0.578 45.646 45.100 -0.053 0.000 0.623 133 G HN 1.758 nan 8.290 nan 0.000 0.514 134 T N 3.292 117.801 114.554 -0.075 0.000 2.902 134 T HA 0.417 4.766 4.350 -0.001 0.000 0.301 134 T C 0.288 174.948 174.700 -0.067 0.000 1.012 134 T CA 0.247 62.302 62.100 -0.074 0.000 1.151 134 T CB 1.195 70.000 68.868 -0.104 0.000 0.946 134 T HN 0.283 nan 8.240 nan 0.000 0.542 135 Q N 1.707 121.481 119.800 -0.042 0.000 2.286 135 Q HA 0.380 4.719 4.340 -0.001 0.000 0.257 135 Q C -0.435 175.553 176.000 -0.021 0.000 0.941 135 Q CA -0.123 55.665 55.803 -0.024 0.000 0.912 135 Q CB 1.133 29.871 28.738 0.000 0.000 1.192 135 Q HN 0.744 nan 8.270 nan 0.000 0.410 136 c N 1.843 120.435 118.600 -0.014 0.000 3.044 136 c HA 0.656 5.226 4.570 -0.001 0.000 0.315 136 c C -0.591 173.513 174.090 0.023 0.000 1.320 136 c CA -0.877 55.446 56.329 -0.010 0.000 1.582 136 c CB 1.519 44.004 42.510 -0.040 0.000 2.039 136 c HN 0.765 nan 8.230 nan 0.000 0.466 137 L N 2.062 123.304 121.223 0.032 0.000 2.325 137 L HA 0.733 5.072 4.340 -0.001 0.000 0.281 137 L C -0.910 175.978 176.870 0.029 0.000 1.004 137 L CA -0.039 54.835 54.840 0.056 0.000 0.823 137 L CB 0.512 42.628 42.059 0.094 0.000 1.236 137 L HN 0.584 nan 8.230 nan 0.000 0.415 138 I N 4.140 124.710 120.570 0.001 0.000 2.441 138 I HA 0.657 4.827 4.170 -0.001 0.000 0.295 138 I C -0.283 175.805 176.117 -0.049 0.000 0.994 138 I CA -0.374 60.916 61.300 -0.016 0.000 1.144 138 I CB 1.953 39.937 38.000 -0.026 0.000 1.314 138 I HN 0.731 nan 8.210 nan 0.000 0.445 139 S N 3.232 118.899 115.700 -0.055 0.000 2.588 139 S HA 1.005 5.474 4.470 -0.001 0.000 0.275 139 S C -0.533 173.962 174.600 -0.175 0.000 1.130 139 S CA -0.721 57.375 58.200 -0.172 0.000 0.855 139 S CB 2.486 65.544 63.200 -0.237 0.000 1.116 139 S HN 1.138 nan 8.310 nan 0.000 0.472 140 G N -0.234 108.370 108.800 -0.325 0.000 2.313 140 G HA2 0.386 4.346 3.960 -0.001 0.000 0.296 140 G HA3 0.386 4.346 3.960 -0.001 0.000 0.296 140 G C -1.459 173.218 174.900 -0.372 0.000 1.356 140 G CA -0.797 44.136 45.100 -0.278 0.000 0.833 140 G HN 0.643 nan 8.290 nan 0.000 0.552 141 W N 1.228 122.488 121.300 -0.067 0.000 3.067 141 W HA 0.401 5.060 4.660 -0.001 0.000 0.417 141 W C 1.052 177.592 176.519 0.036 0.000 1.029 141 W CA -0.131 57.132 57.345 -0.137 0.000 1.992 141 W CB 0.853 30.024 29.460 -0.482 0.000 1.122 141 W HN 0.802 nan 8.180 nan 0.000 0.681 142 G N 1.184 110.139 108.800 0.259 0.000 2.653 142 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.265 142 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.265 142 G C 0.088 175.008 174.900 0.033 0.000 1.237 142 G CA -0.413 44.851 45.100 0.273 0.000 0.946 142 G HN -0.047 nan 8.290 nan 0.000 0.522 143 N N -0.760 117.806 118.700 -0.223 0.000 2.293 143 N HA -0.041 4.698 4.740 -0.001 0.000 0.253 143 N C 1.536 176.907 175.510 -0.231 0.000 1.248 143 N CA 0.850 53.561 53.050 -0.565 0.000 0.845 143 N CB 0.878 39.062 38.487 -0.504 0.000 1.073 143 N HN 0.491 nan 8.380 nan 0.000 0.464 144 T N -0.911 113.517 114.554 -0.211 0.000 3.069 144 T HA 0.232 4.581 4.350 -0.001 0.000 0.252 144 T C 0.099 174.750 174.700 -0.081 0.000 1.053 144 T CA 0.012 62.049 62.100 -0.104 0.000 0.964 144 T CB 0.209 69.033 68.868 -0.072 0.000 1.005 144 T HN 0.185 nan 8.240 nan 0.000 0.532 145 K N 1.921 122.259 120.400 -0.103 0.000 2.207 145 K HA 0.515 4.834 4.320 -0.001 0.000 0.255 145 K C 0.958 177.533 176.600 -0.042 0.000 0.941 145 K CA -0.473 55.777 56.287 -0.061 0.000 0.825 145 K CB 1.845 34.312 32.500 -0.055 0.000 1.119 145 K HN 0.200 nan 8.250 nan 0.000 0.430 146 S N -0.454 115.235 115.700 -0.018 0.000 2.486 146 S HA 0.102 4.571 4.470 -0.001 0.000 0.220 146 S C 0.440 175.042 174.600 0.004 0.000 1.011 146 S CA -0.015 58.185 58.200 -0.001 0.000 0.921 146 S CB 0.258 63.463 63.200 0.007 0.000 0.785 146 S HN 0.324 nan 8.310 nan 0.000 0.517 147 S N 0.892 116.592 115.700 -0.001 0.000 2.605 147 S HA 0.731 5.201 4.470 -0.001 0.000 0.308 147 S C 0.179 174.779 174.600 0.000 0.000 1.113 147 S CA -0.162 58.040 58.200 0.005 0.000 1.049 147 S CB 1.127 64.331 63.200 0.007 0.000 1.001 147 S HN 1.093 nan 8.310 nan 0.000 0.480 148 G N 2.434 111.238 108.800 0.005 0.000 2.627 148 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.214 148 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.214 148 G C -0.821 174.074 174.900 -0.008 0.000 1.331 148 G CA -0.590 44.514 45.100 0.006 0.000 0.891 148 G HN 0.833 nan 8.290 nan 0.000 0.539 149 T N -0.034 114.518 114.554 -0.005 0.000 2.991 149 T HA 0.683 5.032 4.350 -0.001 0.000 0.303 149 T C -0.677 174.004 174.700 -0.031 0.000 1.015 149 T CA 0.353 62.436 62.100 -0.029 0.000 1.007 149 T CB 1.648 70.569 68.868 0.088 0.000 1.034 149 T HN 1.547 nan 8.240 nan 0.000 0.446 150 S N 2.455 118.061 115.700 -0.157 0.000 2.649 150 S HA 0.609 5.078 4.470 -0.001 0.000 0.274 150 S C -1.884 172.594 174.600 -0.202 0.000 1.176 150 S CA -0.596 57.560 58.200 -0.072 0.000 0.988 150 S CB 0.566 63.743 63.200 -0.037 0.000 1.071 150 S HN 0.561 nan 8.310 nan 0.000 0.478 151 Y N 4.788 125.120 120.300 0.052 0.000 2.331 151 Y HA 0.498 5.047 4.550 -0.001 0.000 0.338 151 Y C -1.649 174.292 175.900 0.068 0.000 0.992 151 Y CA -1.519 56.622 58.100 0.069 0.000 1.121 151 Y CB 1.252 39.759 38.460 0.078 0.000 1.184 151 Y HN 0.511 nan 8.280 nan 0.000 0.469 152 P HA 0.169 nan 4.420 nan 0.000 0.279 152 P C -0.428 176.997 177.300 0.208 0.000 1.252 152 P CA -0.278 62.914 63.100 0.154 0.000 0.811 152 P CB 1.802 33.563 31.700 0.103 0.000 1.035 153 D N -0.520 119.980 120.400 0.166 0.000 2.216 153 D HA 0.011 4.650 4.640 -0.001 0.000 0.208 153 D C 0.850 177.322 176.300 0.286 0.000 0.960 153 D CA 0.930 55.027 54.000 0.161 0.000 0.861 153 D CB 0.164 41.022 40.800 0.096 0.000 0.985 153 D HN 0.275 nan 8.370 nan 0.000 0.493 154 V N -0.251 119.808 119.914 0.242 0.000 2.837 154 V HA 0.411 4.530 4.120 -0.001 0.000 0.310 154 V C 0.078 176.203 176.094 0.052 0.000 1.059 154 V CA -1.222 61.216 62.300 0.231 0.000 1.004 154 V CB 1.699 33.580 31.823 0.097 0.000 1.045 154 V HN -0.119 nan 8.190 nan 0.000 0.465 155 L N 3.260 124.382 121.223 -0.168 0.000 2.455 155 L HA 0.409 4.748 4.340 -0.001 0.000 0.272 155 L C 0.209 176.799 176.870 -0.467 0.000 1.174 155 L CA 0.621 55.013 54.840 -0.747 0.000 0.869 155 L CB -0.023 41.569 42.059 -0.777 0.000 1.130 155 L HN 0.750 nan 8.230 nan 0.000 0.474 156 K N 3.980 124.083 120.400 -0.495 0.000 2.156 156 K HA 0.544 4.863 4.320 -0.001 0.000 0.250 156 K C -1.085 175.252 176.600 -0.440 0.000 0.955 156 K CA -0.430 55.630 56.287 -0.377 0.000 0.855 156 K CB 1.702 34.055 32.500 -0.244 0.000 1.101 156 K HN 0.594 nan 8.250 nan 0.000 0.434 157 c N 1.586 119.837 118.600 -0.582 0.000 2.802 157 c HA 0.668 5.237 4.570 -0.001 0.000 0.307 157 c C -1.105 172.665 174.090 -0.533 0.000 1.222 157 c CA -0.807 55.123 56.329 -0.664 0.000 1.580 157 c CB 1.402 43.252 42.510 -1.100 0.000 2.119 157 c HN 0.747 nan 8.230 nan 0.000 0.479 158 L N 2.746 123.862 121.223 -0.178 0.000 2.505 158 L HA 0.506 4.846 4.340 -0.001 0.000 0.266 158 L C -0.879 176.090 176.870 0.165 0.000 0.954 158 L CA -0.174 54.711 54.840 0.074 0.000 0.852 158 L CB 1.126 43.229 42.059 0.074 0.000 1.282 158 L HN 0.616 nan 8.230 nan 0.000 0.403 159 K N 4.065 124.630 120.400 0.275 0.000 2.258 159 K HA 0.828 5.147 4.320 -0.001 0.000 0.284 159 K C -0.793 175.955 176.600 0.245 0.000 1.051 159 K CA -0.209 56.206 56.287 0.212 0.000 0.923 159 K CB 1.366 33.981 32.500 0.190 0.000 1.046 159 K HN 0.724 nan 8.250 nan 0.000 0.474 160 A N 4.483 127.383 122.820 0.134 0.000 2.547 160 A HA 0.566 4.886 4.320 -0.001 0.000 0.297 160 A C -2.815 174.715 177.584 -0.089 0.000 1.056 160 A CA -1.492 50.562 52.037 0.027 0.000 0.688 160 A CB 1.558 20.573 19.000 0.025 0.000 1.282 160 A HN 0.435 nan 8.150 nan 0.000 0.400 161 P HA 0.494 nan 4.420 nan 0.000 0.286 161 P C -0.467 176.763 177.300 -0.116 0.000 1.261 161 P CA -0.333 62.681 63.100 -0.145 0.000 0.821 161 P CB 0.873 32.478 31.700 -0.159 0.000 1.013 162 I N 2.231 122.757 120.570 -0.072 0.000 2.648 162 I HA 0.046 4.215 4.170 -0.001 0.000 0.284 162 I C 0.867 176.973 176.117 -0.019 0.000 1.153 162 I CA 0.024 61.312 61.300 -0.020 0.000 1.426 162 I CB -0.046 37.865 38.000 -0.149 0.000 1.381 162 I HN 0.130 nan 8.210 nan 0.000 0.571 163 L N 5.249 126.499 121.223 0.045 0.000 2.375 163 L HA 0.321 4.660 4.340 -0.001 0.000 0.268 163 L C 0.664 177.558 176.870 0.040 0.000 1.058 163 L CA -0.663 54.192 54.840 0.025 0.000 0.803 163 L CB 1.502 43.582 42.059 0.035 0.000 1.212 163 L HN 0.694 nan 8.230 nan 0.000 0.451 164 S N -0.975 114.737 115.700 0.021 0.000 2.566 164 S HA -0.075 4.395 4.470 -0.001 0.000 0.280 164 S C 0.640 175.269 174.600 0.049 0.000 1.343 164 S CA -0.324 57.891 58.200 0.024 0.000 1.036 164 S CB 0.923 64.131 63.200 0.014 0.000 0.866 164 S HN 0.764 nan 8.310 nan 0.000 0.526 165 D N 1.726 122.155 120.400 0.050 0.000 2.149 165 D HA -0.161 4.479 4.640 -0.001 0.000 0.198 165 D C 2.022 178.359 176.300 0.061 0.000 0.990 165 D CA 1.883 55.923 54.000 0.066 0.000 0.839 165 D CB -0.320 40.513 40.800 0.055 0.000 0.948 165 D HN 0.580 nan 8.370 nan 0.000 0.460 166 S N -1.203 114.522 115.700 0.043 0.000 2.356 166 S HA -0.158 4.312 4.470 -0.001 0.000 0.223 166 S C 2.130 176.753 174.600 0.037 0.000 1.032 166 S CA 1.772 59.994 58.200 0.037 0.000 1.005 166 S CB -0.494 62.721 63.200 0.024 0.000 0.867 166 S HN 0.260 nan 8.310 nan 0.000 0.449 167 S N 0.057 115.777 115.700 0.033 0.000 2.368 167 S HA -0.145 4.324 4.470 -0.001 0.000 0.225 167 S C 2.128 176.753 174.600 0.041 0.000 1.030 167 S CA 1.174 59.390 58.200 0.026 0.000 0.999 167 S CB -0.853 62.358 63.200 0.019 0.000 0.844 167 S HN 0.769 nan 8.310 nan 0.000 0.459 168 c N 1.977 120.621 118.600 0.074 0.000 2.432 168 c HA -0.020 4.550 4.570 -0.001 0.000 0.277 168 c C 2.488 176.672 174.090 0.157 0.000 1.249 168 c CA 0.911 57.315 56.329 0.124 0.000 1.725 168 c CB -1.072 41.518 42.510 0.133 0.000 2.028 168 c HN 0.537 nan 8.230 nan 0.000 0.477 169 K N 0.245 120.718 120.400 0.121 0.000 2.097 169 K HA -0.121 4.199 4.320 -0.001 0.000 0.205 169 K C 2.363 179.019 176.600 0.093 0.000 1.050 169 K CA 1.557 57.918 56.287 0.124 0.000 0.938 169 K CB -0.339 32.217 32.500 0.093 0.000 0.718 169 K HN 0.503 nan 8.250 nan 0.000 0.442 170 S N 0.557 116.287 115.700 0.051 0.000 2.402 170 S HA -0.086 4.383 4.470 -0.001 0.000 0.229 170 S C 1.989 176.572 174.600 -0.028 0.000 1.021 170 S CA 1.047 59.257 58.200 0.016 0.000 0.974 170 S CB -0.094 63.109 63.200 0.005 0.000 0.800 170 S HN 0.362 nan 8.310 nan 0.000 0.484 171 A N -0.398 122.381 122.820 -0.069 0.000 1.929 171 A HA 0.171 4.491 4.320 -0.001 0.000 0.216 171 A C 0.377 177.713 177.584 -0.413 0.000 1.176 171 A CA 0.801 52.670 52.037 -0.280 0.000 0.628 171 A CB -0.331 18.444 19.000 -0.375 0.000 0.816 171 A HN 0.631 nan 8.150 nan 0.000 0.444 172 Y N -0.513 119.829 120.300 0.071 0.000 2.584 172 Y HA 0.341 4.890 4.550 -0.002 0.000 0.358 172 Y C -2.743 173.224 175.900 0.112 0.000 1.028 172 Y CA -3.345 54.832 58.100 0.128 0.000 1.148 172 Y CB 0.372 38.967 38.460 0.224 0.000 1.126 172 Y HN 0.089 nan 8.280 nan 0.000 0.658 173 P HA 0.043 nan 4.420 nan 0.000 0.262 173 P C 1.060 178.436 177.300 0.125 0.000 1.182 173 P CA 1.652 64.824 63.100 0.120 0.000 0.761 173 P CB 0.712 32.455 31.700 0.072 0.000 0.795 174 G N 2.892 111.753 108.800 0.102 0.000 2.184 174 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.264 174 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.264 174 G C 0.733 175.678 174.900 0.074 0.000 0.975 174 G CA 0.204 45.347 45.100 0.072 0.000 0.642 174 G HN 0.592 nan 8.290 nan 0.000 0.536 175 Q N -0.986 118.897 119.800 0.139 0.000 2.245 175 Q HA 0.320 4.660 4.340 -0.001 0.000 0.236 175 Q C 0.462 176.589 176.000 0.213 0.000 0.842 175 Q CA -0.121 55.761 55.803 0.132 0.000 0.945 175 Q CB 1.022 29.866 28.738 0.177 0.000 1.122 175 Q HN 0.495 nan 8.270 nan 0.000 0.506 176 I N 2.739 123.439 120.570 0.216 0.000 2.304 176 I HA 0.146 4.315 4.170 -0.001 0.000 0.291 176 I C 0.863 177.063 176.117 0.139 0.000 1.018 176 I CA 0.062 61.485 61.300 0.206 0.000 1.260 176 I CB 0.694 38.804 38.000 0.184 0.000 1.390 176 I HN 0.030 nan 8.210 nan 0.000 0.475 177 T N 1.567 116.201 114.554 0.134 0.000 2.897 177 T HA 0.231 4.580 4.350 -0.001 0.000 0.278 177 T C 1.271 176.030 174.700 0.098 0.000 0.981 177 T CA -0.193 61.964 62.100 0.095 0.000 0.973 177 T CB 1.188 70.103 68.868 0.079 0.000 1.092 177 T HN 0.573 nan 8.240 nan 0.000 0.543 178 S N 0.223 115.965 115.700 0.070 0.000 2.547 178 S HA -0.057 4.412 4.470 -0.001 0.000 0.235 178 S C 0.972 175.618 174.600 0.077 0.000 0.980 178 S CA 0.195 58.432 58.200 0.062 0.000 0.941 178 S CB -0.644 62.572 63.200 0.027 0.000 0.763 178 S HN 0.714 nan 8.310 nan 0.000 0.532 179 N N 0.842 119.605 118.700 0.104 0.000 2.251 179 N HA 0.375 5.115 4.740 -0.001 0.000 0.217 179 N C -0.493 175.147 175.510 0.216 0.000 1.124 179 N CA 0.226 53.373 53.050 0.162 0.000 0.843 179 N CB 0.304 38.907 38.487 0.194 0.000 1.024 179 N HN 0.520 nan 8.380 nan 0.000 0.501 180 M N 0.351 120.066 119.600 0.192 0.000 2.501 180 M HA 0.461 4.941 4.480 -0.001 0.000 0.293 180 M C -1.304 175.129 176.300 0.221 0.000 1.192 180 M CA -1.009 54.380 55.300 0.149 0.000 0.886 180 M CB 2.577 35.250 32.600 0.121 0.000 1.710 180 M HN -0.034 nan 8.290 nan 0.000 0.457 181 F N -0.844 119.150 119.950 0.072 0.000 2.626 181 F HA 0.845 5.371 4.527 -0.002 0.000 0.311 181 F C -1.373 174.472 175.800 0.076 0.000 1.088 181 F CA -1.182 56.857 58.000 0.065 0.000 0.949 181 F CB 0.834 39.873 39.000 0.065 0.000 1.322 181 F HN 0.476 nan 8.300 nan 0.000 0.461 182 c N 2.194 120.933 118.600 0.232 0.000 2.370 182 c HA 0.903 5.473 4.570 -0.001 0.000 0.354 182 c C 0.145 174.429 174.090 0.324 0.000 1.218 182 c CA -0.101 56.323 56.329 0.159 0.000 2.154 182 c CB 0.511 43.091 42.510 0.116 0.000 2.391 182 c HN 1.026 nan 8.230 nan 0.000 0.540 183 A N 2.415 125.415 122.820 0.299 0.000 2.499 183 A HA 0.633 4.952 4.320 -0.001 0.000 0.280 183 A C -1.485 176.154 177.584 0.092 0.000 1.135 183 A CA -0.333 51.800 52.037 0.161 0.000 0.744 183 A CB 0.267 19.299 19.000 0.054 0.000 1.213 183 A HN 0.795 nan 8.150 nan 0.000 0.434 184 Y N 2.976 123.310 120.300 0.056 0.000 2.385 184 Y HA 0.321 4.871 4.550 -0.001 0.000 0.341 184 Y C 1.242 177.158 175.900 0.026 0.000 0.965 184 Y CA -0.527 57.595 58.100 0.037 0.000 1.180 184 Y CB 1.322 39.801 38.460 0.033 0.000 1.139 184 Y HN 0.653 nan 8.280 nan 0.000 0.502 185 L N 2.252 123.543 121.223 0.113 0.000 2.265 185 L HA -0.168 4.171 4.340 -0.001 0.000 0.215 185 L C 2.260 179.172 176.870 0.070 0.000 1.117 185 L CA 1.069 55.947 54.840 0.063 0.000 0.782 185 L CB -0.128 41.948 42.059 0.028 0.000 0.914 185 L HN 0.718 nan 8.230 nan 0.000 0.441 186 E N 1.292 121.554 120.200 0.103 0.000 2.418 186 E HA -0.026 4.324 4.350 -0.001 0.000 0.197 186 E C 0.847 177.482 176.600 0.059 0.000 1.026 186 E CA 0.795 57.237 56.400 0.069 0.000 0.862 186 E CB -0.131 29.607 29.700 0.064 0.000 0.799 186 E HN 0.304 nan 8.360 nan 0.000 0.518 187 G N 1.869 110.723 108.800 0.090 0.000 3.399 187 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.685 187 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.685 187 G C -0.751 174.175 174.900 0.042 0.000 0.952 187 G CA -0.074 45.068 45.100 0.069 0.000 0.793 187 G HN 0.242 nan 8.290 nan 0.000 0.492 188 K N 0.555 120.967 120.400 0.019 0.000 7.188 188 K HA -0.035 4.284 4.320 -0.001 0.000 0.734 188 K C -0.545 176.157 176.600 0.170 0.000 2.514 188 K CA 1.404 57.720 56.287 0.048 0.000 1.818 188 K CB -0.209 32.233 32.500 -0.095 0.000 2.025 188 K HN 1.061 nan 8.250 nan 0.000 0.292 189 D N 0.013 120.492 120.400 0.132 0.000 2.710 189 D HA 0.262 4.901 4.640 -0.001 0.000 0.276 189 D C -0.827 175.544 176.300 0.118 0.000 1.267 189 D CA 0.140 54.228 54.000 0.147 0.000 0.772 189 D CB 1.388 42.256 40.800 0.112 0.000 1.299 189 D HN 0.337 nan 8.370 nan 0.000 0.421 190 S N -0.366 115.422 115.700 0.146 0.000 2.634 190 S HA 0.709 5.178 4.470 -0.001 0.000 0.261 190 S C 0.198 174.845 174.600 0.077 0.000 1.271 190 S CA -0.413 57.859 58.200 0.120 0.000 0.985 190 S CB 1.347 64.655 63.200 0.180 0.000 0.968 190 S HN 0.688 nan 8.310 nan 0.000 0.568 191 c N -0.310 118.338 118.600 0.080 0.000 3.293 191 c HA 0.487 5.056 4.570 -0.001 0.000 0.362 191 c C -1.366 172.797 174.090 0.121 0.000 1.539 191 c CA -0.589 55.783 56.329 0.072 0.000 1.201 191 c CB 0.769 43.296 42.510 0.029 0.000 1.770 191 c HN 1.037 nan 8.230 nan 0.000 0.440 192 Q N 0.848 120.729 119.800 0.135 0.000 2.283 192 Q HA 0.399 4.738 4.340 -0.001 0.000 0.301 192 Q C 1.043 177.243 176.000 0.333 0.000 1.063 192 Q CA 1.977 57.913 55.803 0.221 0.000 0.952 192 Q CB 0.115 28.996 28.738 0.239 0.000 1.166 192 Q HN 1.510 nan 8.270 nan 0.000 0.381 193 G N 2.381 111.390 108.800 0.349 0.000 2.213 193 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.236 193 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.236 193 G C 0.475 175.626 174.900 0.418 0.000 0.991 193 G CA 0.161 45.520 45.100 0.433 0.000 0.629 193 G HN 0.653 nan 8.290 nan 0.000 0.517 194 D N 1.048 121.624 120.400 0.295 0.000 2.323 194 D HA 0.164 4.803 4.640 -0.001 0.000 0.209 194 D C 1.413 177.839 176.300 0.210 0.000 0.973 194 D CA 0.782 54.924 54.000 0.238 0.000 0.874 194 D CB -0.026 40.875 40.800 0.168 0.000 0.930 194 D HN 0.364 nan 8.370 nan 0.000 0.521 195 S N -0.266 115.567 115.700 0.220 0.000 2.715 195 S HA 0.172 4.641 4.470 -0.001 0.000 0.318 195 S C 1.586 176.226 174.600 0.066 0.000 1.242 195 S CA 0.980 59.298 58.200 0.197 0.000 1.044 195 S CB 0.457 63.827 63.200 0.284 0.000 0.760 195 S HN 0.518 nan 8.310 nan 0.000 0.501 196 G N 2.355 111.173 108.800 0.031 0.000 2.225 196 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.254 196 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.254 196 G C 0.441 175.385 174.900 0.072 0.000 0.988 196 G CA 0.100 45.197 45.100 -0.004 0.000 0.625 196 G HN 1.150 nan 8.290 nan 0.000 0.527 197 G N 0.604 109.475 108.800 0.118 0.000 2.621 197 G HA2 0.627 4.587 3.960 -0.001 0.000 0.271 197 G HA3 0.627 4.587 3.960 -0.001 0.000 0.271 197 G C -2.076 172.912 174.900 0.147 0.000 1.236 197 G CA -0.350 44.833 45.100 0.139 0.000 0.958 197 G HN 0.332 nan 8.290 nan 0.000 0.512 198 P HA 0.336 nan 4.420 nan 0.000 0.282 198 P C -0.831 176.530 177.300 0.102 0.000 1.249 198 P CA -0.415 62.779 63.100 0.157 0.000 0.806 198 P CB 1.896 33.768 31.700 0.286 0.000 0.984 199 V N 3.527 123.476 119.914 0.059 0.000 2.376 199 V HA 0.237 4.357 4.120 -0.001 0.000 0.287 199 V C 0.207 176.308 176.094 0.012 0.000 1.015 199 V CA -0.642 61.654 62.300 -0.007 0.000 0.834 199 V CB 1.767 33.538 31.823 -0.086 0.000 1.001 199 V HN 0.267 nan 8.190 nan 0.000 0.428 200 V N 4.188 124.103 119.914 0.001 0.000 2.459 200 V HA 0.511 4.631 4.120 -0.001 0.000 0.295 200 V C -0.303 175.775 176.094 -0.027 0.000 1.029 200 V CA -0.309 61.963 62.300 -0.046 0.000 0.874 200 V CB 1.797 33.563 31.823 -0.095 0.000 0.985 200 V HN 0.991 nan 8.190 nan 0.000 0.438 201 c N 2.629 121.200 118.600 -0.048 0.000 2.397 201 c HA 0.527 5.097 4.570 -0.001 0.000 0.325 201 c C 0.864 174.926 174.090 -0.045 0.000 1.201 201 c CA -0.848 55.453 56.329 -0.045 0.000 1.377 201 c CB 0.519 42.986 42.510 -0.073 0.000 2.038 201 c HN 1.005 nan 8.230 nan 0.000 0.457 202 S N 1.305 116.988 115.700 -0.029 0.000 3.614 202 S HA -0.120 4.349 4.470 -0.001 0.000 0.360 202 S C 1.214 175.796 174.600 -0.029 0.000 1.023 202 S CA 1.684 59.869 58.200 -0.025 0.000 1.114 202 S CB -1.463 61.719 63.200 -0.030 0.000 0.907 202 S HN 2.487 nan 8.310 nan 0.000 0.470 203 G N -0.690 108.090 108.800 -0.033 0.000 2.143 203 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.248 203 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.248 203 G C -0.037 174.812 174.900 -0.084 0.000 0.991 203 G CA 0.859 45.930 45.100 -0.047 0.000 0.689 203 G HN 0.589 nan 8.290 nan 0.000 0.522 210 Q N 2.126 121.947 119.800 0.034 0.000 2.391 210 Q HA 0.490 4.830 4.340 -0.001 0.000 0.211 210 Q C 0.633 176.803 176.000 0.282 0.000 0.908 210 Q CA 0.851 56.700 55.803 0.077 0.000 0.920 210 Q CB 1.649 30.354 28.738 -0.054 0.000 1.056 210 Q HN 0.745 nan 8.270 nan 0.000 0.523 211 G N 0.156 109.133 108.800 0.295 0.000 2.672 211 G HA2 0.679 4.639 3.960 -0.001 0.000 0.292 211 G HA3 0.679 4.639 3.960 -0.001 0.000 0.292 211 G C -1.318 173.699 174.900 0.195 0.000 1.375 211 G CA -0.570 44.741 45.100 0.352 0.000 0.890 211 G HN 0.015 nan 8.290 nan 0.000 0.476 212 I N 0.590 121.273 120.570 0.188 0.000 2.498 212 I HA 0.256 4.426 4.170 -0.001 0.000 0.290 212 I C -0.020 176.237 176.117 0.233 0.000 1.032 212 I CA -1.098 60.304 61.300 0.170 0.000 1.073 212 I CB 2.435 40.497 38.000 0.104 0.000 1.251 212 I HN 0.141 nan 8.210 nan 0.000 0.426 213 V N 4.993 125.066 119.914 0.264 0.000 2.475 213 V HA -0.038 4.082 4.120 -0.001 0.000 0.292 213 V C 0.877 177.034 176.094 0.106 0.000 1.003 213 V CA 0.790 63.215 62.300 0.209 0.000 1.120 213 V CB 0.650 32.605 31.823 0.220 0.000 0.937 213 V HN 0.983 nan 8.190 nan 0.000 0.476 214 S N 5.265 120.924 115.700 -0.068 0.000 3.066 214 S HA 0.332 4.802 4.470 -0.001 0.000 0.235 214 S C -0.007 174.686 174.600 0.156 0.000 0.995 214 S CA 0.037 58.320 58.200 0.138 0.000 0.835 214 S CB 0.538 63.798 63.200 0.101 0.000 0.814 214 S HN 0.883 nan 8.310 nan 0.000 0.594 215 W N -0.385 120.749 121.300 -0.277 0.000 2.937 215 W HA 0.613 5.272 4.660 -0.001 0.000 0.360 215 W C -0.462 175.876 176.519 -0.302 0.000 1.215 215 W CA -0.500 56.683 57.345 -0.270 0.000 1.183 215 W CB 0.252 29.550 29.460 -0.270 0.000 1.458 215 W HN 0.451 nan 8.180 nan 0.000 0.574 216 G N 0.347 109.204 108.800 0.094 0.000 2.570 216 G HA2 0.563 4.522 3.960 -0.001 0.000 0.310 216 G HA3 0.563 4.522 3.960 -0.001 0.000 0.310 216 G C -1.840 173.219 174.900 0.264 0.000 1.266 216 G CA -0.552 44.532 45.100 -0.026 0.000 0.825 216 G HN 0.560 nan 8.290 nan 0.000 0.483 220 c N -1.409 117.226 118.600 0.058 0.000 3.482 220 c HA 0.846 5.416 4.570 -0.001 0.000 0.208 220 c C -0.772 173.347 174.090 0.048 0.000 1.306 220 c CA -0.857 55.504 56.329 0.054 0.000 1.254 220 c CB -0.415 42.122 42.510 0.045 0.000 1.832 220 c HN 0.909 nan 8.230 nan 0.000 0.554 221 Q N 0.265 120.094 119.800 0.048 0.000 2.944 221 Q HA 0.175 4.514 4.340 -0.001 0.000 0.247 221 Q C -1.372 174.644 176.000 0.027 0.000 0.985 221 Q CA -0.360 55.463 55.803 0.034 0.000 0.872 221 Q CB 0.876 29.634 28.738 0.033 0.000 2.052 221 Q HN 0.818 nan 8.270 nan 0.000 0.515 222 K N 1.254 121.664 120.400 0.016 0.000 2.511 222 K HA 0.008 4.327 4.320 -0.001 0.000 0.280 222 K C -0.025 176.564 176.600 -0.018 0.000 1.008 222 K CA 1.152 57.445 56.287 0.009 0.000 1.050 222 K CB -0.037 32.466 32.500 0.005 0.000 0.889 222 K HN 0.686 nan 8.250 nan 0.000 0.484 223 N N 1.896 120.581 118.700 -0.025 0.000 2.753 223 N HA -0.168 4.571 4.740 -0.001 0.000 0.251 223 N C -1.208 174.202 175.510 -0.166 0.000 1.097 223 N CA 0.754 53.758 53.050 -0.077 0.000 0.786 223 N CB -0.267 38.172 38.487 -0.079 0.000 1.137 223 N HN 0.489 nan 8.380 nan 0.000 0.566 224 K N -0.235 120.103 120.400 -0.103 0.000 2.954 224 K HA 0.268 4.587 4.320 -0.001 0.000 0.171 224 K C -2.611 174.028 176.600 0.065 0.000 1.079 224 K CA -1.193 55.026 56.287 -0.114 0.000 0.908 224 K CB 1.268 33.755 32.500 -0.021 0.000 1.142 224 K HN 0.151 nan 8.250 nan 0.000 0.613 225 P HA 0.060 nan 4.420 nan 0.000 0.274 225 P C 0.500 177.842 177.300 0.070 0.000 1.246 225 P CA -0.118 63.044 63.100 0.103 0.000 0.795 225 P CB 0.823 32.576 31.700 0.089 0.000 1.006 226 G N 0.168 108.969 108.800 0.002 0.000 2.554 226 G HA2 0.365 4.325 3.960 -0.001 0.000 0.238 226 G HA3 0.365 4.325 3.960 -0.001 0.000 0.238 226 G C -0.539 173.990 174.900 -0.619 0.000 1.259 226 G CA -0.291 44.625 45.100 -0.307 0.000 0.843 226 G HN 0.360 nan 8.290 nan 0.000 0.582 227 V N 1.551 120.757 119.914 -1.179 0.000 2.555 227 V HA 0.518 4.637 4.120 -0.001 0.000 0.302 227 V C -1.038 174.232 176.094 -1.373 0.000 1.038 227 V CA -0.675 60.866 62.300 -1.265 0.000 0.887 227 V CB 1.316 31.979 31.823 -1.934 0.000 0.991 227 V HN 0.645 nan 8.190 nan 0.000 0.434 228 Y N 0.462 120.342 120.300 -0.700 0.000 2.477 228 Y HA 0.487 5.037 4.550 -0.001 0.000 0.347 228 Y C 0.692 176.298 175.900 -0.489 0.000 0.981 228 Y CA -0.852 56.851 58.100 -0.662 0.000 1.033 228 Y CB 2.005 39.800 38.460 -1.109 0.000 1.245 228 Y HN 0.559 nan 8.280 nan 0.000 0.455 229 T N 2.947 117.473 114.554 -0.047 0.000 2.888 229 T HA 0.050 4.399 4.350 -0.001 0.000 0.301 229 T C 0.090 174.939 174.700 0.248 0.000 1.001 229 T CA -0.435 61.720 62.100 0.092 0.000 1.147 229 T CB 0.196 69.101 68.868 0.062 0.000 0.931 229 T HN 0.375 nan 8.240 nan 0.000 0.541 230 K N 3.943 124.576 120.400 0.388 0.000 2.171 230 K HA 0.190 4.510 4.320 -0.001 0.000 0.274 230 K C 1.019 177.879 176.600 0.434 0.000 1.110 230 K CA -0.310 56.279 56.287 0.502 0.000 0.952 230 K CB -0.024 32.720 32.500 0.406 0.000 1.309 230 K HN 0.395 nan 8.250 nan 0.000 0.414 231 V N 3.176 123.326 119.914 0.392 0.000 2.469 231 V HA -0.349 3.771 4.120 -0.001 0.000 0.251 231 V C 2.359 178.624 176.094 0.284 0.000 1.064 231 V CA 1.921 64.439 62.300 0.364 0.000 1.066 231 V CB -0.963 31.004 31.823 0.240 0.000 0.667 231 V HN 0.981 nan 8.190 nan 0.000 0.461 232 c N 0.512 119.208 118.600 0.161 0.000 2.409 232 c HA -0.105 4.465 4.570 -0.001 0.000 0.284 232 c C 2.276 176.378 174.090 0.020 0.000 1.354 232 c CA 0.703 57.075 56.329 0.072 0.000 1.787 232 c CB -1.694 40.828 42.510 0.018 0.000 1.900 232 c HN 0.578 nan 8.230 nan 0.000 0.520 233 N N 0.139 118.803 118.700 -0.059 0.000 2.512 233 N HA 0.017 4.757 4.740 -0.001 0.000 0.183 233 N C 0.719 175.952 175.510 -0.462 0.000 1.073 233 N CA 1.050 53.907 53.050 -0.321 0.000 0.911 233 N CB -0.394 37.761 38.487 -0.554 0.000 0.964 233 N HN 0.770 nan 8.380 nan 0.000 0.447 234 Y N -1.240 119.136 120.300 0.127 0.000 2.500 234 Y HA 0.267 4.816 4.550 -0.001 0.000 0.246 234 Y C 1.786 177.844 175.900 0.263 0.000 1.146 234 Y CA -0.287 57.953 58.100 0.234 0.000 1.230 234 Y CB 0.223 38.845 38.460 0.269 0.000 1.214 234 Y HN -0.202 nan 8.280 nan 0.000 0.526 235 V N -0.048 120.005 119.914 0.231 0.000 2.343 235 V HA -0.303 3.817 4.120 -0.001 0.000 0.247 235 V C 2.334 178.499 176.094 0.118 0.000 1.051 235 V CA 2.443 64.833 62.300 0.150 0.000 1.036 235 V CB -0.850 31.020 31.823 0.079 0.000 0.654 235 V HN 0.576 nan 8.190 nan 0.000 0.451 236 S N -0.825 114.949 115.700 0.123 0.000 2.368 236 S HA -0.292 4.177 4.470 -0.001 0.000 0.225 236 S C 1.707 176.388 174.600 0.135 0.000 1.030 236 S CA 1.501 59.758 58.200 0.096 0.000 0.999 236 S CB -0.901 62.349 63.200 0.083 0.000 0.844 236 S HN 0.740 nan 8.310 nan 0.000 0.459 237 W N 2.353 123.689 121.300 0.060 0.000 2.358 237 W HA 0.047 4.708 4.660 0.001 0.000 0.303 237 W C 1.752 178.275 176.519 0.007 0.000 1.208 237 W CA 1.125 58.508 57.345 0.064 0.000 1.274 237 W CB -0.457 29.117 29.460 0.189 0.000 1.138 237 W HN 0.257 nan 8.180 nan 0.000 0.515 238 I N 0.950 121.478 120.570 -0.069 0.000 2.179 238 I HA -0.357 3.813 4.170 -0.001 0.000 0.242 238 I C 2.458 178.318 176.117 -0.428 0.000 1.088 238 I CA 1.866 62.926 61.300 -0.401 0.000 1.357 238 I CB -0.648 37.287 38.000 -0.107 0.000 1.051 238 I HN -0.061 nan 8.210 nan 0.000 0.409 239 K N 0.320 120.584 120.400 -0.227 0.000 2.026 239 K HA -0.216 4.104 4.320 -0.001 0.000 0.208 239 K C 2.201 178.654 176.600 -0.245 0.000 1.048 239 K CA 1.441 57.600 56.287 -0.212 0.000 0.929 239 K CB -0.201 32.235 32.500 -0.107 0.000 0.713 239 K HN 0.382 nan 8.250 nan 0.000 0.439 240 Q N -0.050 119.624 119.800 -0.210 0.000 2.084 240 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 240 Q C 2.135 177.967 176.000 -0.280 0.000 0.978 240 Q CA 1.806 57.499 55.803 -0.184 0.000 0.844 240 Q CB -0.114 28.564 28.738 -0.099 0.000 0.898 240 Q HN 0.301 nan 8.270 nan 0.000 0.426 241 T N 1.274 115.544 114.554 -0.474 0.000 2.708 241 T HA -0.130 4.219 4.350 -0.001 0.000 0.266 241 T C 1.865 176.220 174.700 -0.575 0.000 1.037 241 T CA 1.065 62.825 62.100 -0.567 0.000 1.146 241 T CB -0.221 68.074 68.868 -0.954 0.000 0.865 241 T HN 0.199 nan 8.240 nan 0.000 0.435 242 I N 1.360 121.470 120.570 -0.767 0.000 2.208 242 I HA -0.202 3.968 4.170 -0.001 0.000 0.245 242 I C 2.841 178.765 176.117 -0.321 0.000 1.097 242 I CA 1.134 61.934 61.300 -0.833 0.000 1.363 242 I CB -0.434 37.028 38.000 -0.897 0.000 1.051 242 I HN 0.195 nan 8.210 nan 0.000 0.413 243 A N -0.775 121.900 122.820 -0.241 0.000 2.070 243 A HA -0.122 4.197 4.320 -0.001 0.000 0.220 243 A C 2.200 179.747 177.584 -0.062 0.000 1.159 243 A CA 1.830 53.798 52.037 -0.116 0.000 0.656 243 A CB -0.274 18.665 19.000 -0.103 0.000 0.800 243 A HN 0.390 nan 8.150 nan 0.000 0.453 244 S N -0.628 115.029 115.700 -0.073 0.000 2.701 244 S HA 0.224 4.694 4.470 -0.001 0.000 0.242 244 S C 0.210 174.826 174.600 0.027 0.000 1.025 244 S CA -0.616 57.571 58.200 -0.021 0.000 1.016 244 S CB 0.035 63.215 63.200 -0.033 0.000 0.977 244 S HN 0.581 nan 8.310 nan 0.000 0.546 245 N N 0.000 118.748 118.700 0.080 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.179 53.050 0.216 0.000 0.885 245 N CB 0.000 38.668 38.487 0.301 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667