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 1a5h_1_A DATA FIRST_RESID 16 DATA SEQUENCE IKGGLFADIA SHPWQAAIFA KGERFLcGGI LISScWILSA AHcFPPHHLT DATA SEQUENCE VILGRTYRVV PGEEEQKFEV EKYIVHKEFD DDTYDNDIAL LQLKRcAQES DATA SEQUENCE SVVRTVCLPP ADLQLPDWTE cELSGYGKHE ALSPFYSERL KEAHVRLYPS DATA SEQUENCE SRcQHLLNRT VTDNMLcAGD NLHDAcQGDS GGPLVcLNDG RMTLVGIISW DATA SEQUENCE GLXGcQKDVP GVYTKVTNYL DWIRDNMRP 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 0.000 176.091 176.117 -0.043 0.000 1.063 16 I CA 0.000 61.286 61.300 -0.024 0.000 1.566 16 I CB 0.000 37.946 38.000 -0.089 0.000 1.214 17 K N 6.409 126.784 120.400 -0.041 0.000 2.276 17 K HA 0.250 nan 4.320 nan 0.000 0.283 17 K C -0.227 176.272 176.600 -0.169 0.000 1.044 17 K CA -1.236 55.014 56.287 -0.061 0.000 0.944 17 K CB 0.954 33.443 32.500 -0.018 0.000 1.012 17 K HN 0.698 8.826 8.250 -0.023 0.108 0.472 18 G N 4.943 113.599 108.800 -0.239 0.000 2.547 18 G HA2 -0.469 nan 3.960 nan 0.000 0.271 18 G HA3 -0.469 nan 3.960 nan 0.000 0.271 18 G C -0.795 173.809 174.900 -0.493 0.000 1.209 18 G CA -0.553 44.305 45.100 -0.403 0.000 0.959 18 G HN 0.461 8.637 8.290 -0.191 0.000 0.563 19 G N 0.635 108.963 108.800 -0.786 0.000 2.601 19 G HA2 -0.347 nan 3.960 nan 0.000 0.252 19 G HA3 -0.347 nan 3.960 nan 0.000 0.252 19 G C -1.511 173.242 174.900 -0.246 0.000 1.294 19 G CA 0.144 45.030 45.100 -0.357 0.000 0.912 19 G HN -0.090 7.324 8.290 -1.460 0.000 0.574 20 L N -6.850 114.278 121.223 -0.159 0.000 2.479 20 L HA 0.551 nan 4.340 nan 0.000 0.255 20 L C -1.479 175.299 176.870 -0.152 0.000 1.026 20 L CA -1.262 53.465 54.840 -0.188 0.000 0.842 20 L CB 2.907 44.955 42.059 -0.019 0.000 1.444 20 L HN 0.330 8.504 8.230 -0.094 0.000 0.409 21 F N -0.264 119.649 119.950 -0.063 0.000 2.538 21 F HA 0.168 nan 4.527 nan 0.000 0.371 21 F C -0.103 175.674 175.800 -0.037 0.000 1.087 21 F CA -0.027 57.927 58.000 -0.077 0.000 1.250 21 F CB -0.103 38.849 39.000 -0.081 0.000 1.110 21 F HN 0.017 8.197 8.300 -0.200 0.000 0.570 22 A N 5.506 128.432 122.820 0.175 0.000 2.413 22 A HA 0.326 nan 4.320 nan 0.000 0.307 22 A C -2.331 175.287 177.584 0.057 0.000 1.087 22 A CA -1.692 50.416 52.037 0.120 0.000 0.750 22 A CB 3.490 22.610 19.000 0.200 0.000 1.296 22 A HN 0.618 8.873 8.150 0.175 0.000 0.423 23 D N 0.136 120.555 120.400 0.032 0.000 2.210 23 D HA 0.236 nan 4.640 nan 0.000 0.249 23 D C 1.173 177.470 176.300 -0.004 0.000 1.062 23 D CA -0.208 53.799 54.000 0.012 0.000 0.891 23 D CB 1.910 42.715 40.800 0.008 0.000 1.186 23 D HN 0.317 8.703 8.370 0.026 0.000 0.432 24 I N 6.229 126.809 120.570 0.017 0.000 2.290 24 I HA -0.482 nan 4.170 nan 0.000 0.253 24 I C 0.536 176.590 176.117 -0.106 0.000 1.112 24 I CA 2.655 63.955 61.300 -0.000 0.000 1.377 24 I CB 0.244 38.279 38.000 0.058 0.000 1.060 24 I HN -0.099 8.138 8.210 0.045 0.000 0.428 25 A N -1.401 121.358 122.820 -0.103 0.000 2.076 25 A HA -0.274 nan 4.320 nan 0.000 0.220 25 A C 0.948 178.370 177.584 -0.271 0.000 1.160 25 A CA 2.457 54.401 52.037 -0.156 0.000 0.653 25 A CB -0.910 18.037 19.000 -0.089 0.000 0.801 25 A HN 0.351 8.443 8.150 -0.053 0.027 0.455 26 S N -4.258 111.244 115.700 -0.331 0.000 2.528 26 S HA -0.033 nan 4.470 nan 0.000 0.219 26 S C -0.126 173.898 174.600 -0.960 0.000 0.985 26 S CA 1.527 59.394 58.200 -0.555 0.000 0.914 26 S CB 0.863 63.726 63.200 -0.562 0.000 0.776 26 S HN -0.144 7.861 8.310 -0.242 0.159 0.526 27 H N -1.499 117.303 119.070 -0.447 0.000 2.823 27 H HA 0.490 nan 4.556 nan 0.000 0.222 27 H C -2.304 172.386 175.328 -1.065 0.000 1.414 27 H CA -2.044 53.519 56.048 -0.808 0.000 1.289 27 H CB -0.304 29.320 29.762 -0.230 0.000 1.970 27 H HN -0.090 7.741 8.280 -0.445 0.182 0.517 28 P HA -0.223 nan 4.420 nan 0.000 0.219 28 P C 0.533 177.667 177.300 -0.277 0.000 1.144 28 P CA 2.615 65.387 63.100 -0.547 0.000 0.806 28 P CB -0.221 31.192 31.700 -0.477 0.000 0.771 29 W N -6.304 115.067 121.300 0.118 0.000 3.139 29 W HA 0.168 nan 4.660 nan 0.000 0.260 29 W C -0.808 175.782 176.519 0.118 0.000 1.312 29 W CA -2.284 55.125 57.345 0.108 0.000 1.606 29 W CB -1.464 28.052 29.460 0.093 0.000 1.118 29 W HN -0.465 6.597 8.180 -1.725 0.083 0.675 30 Q N 0.977 120.904 119.800 0.211 0.000 2.332 30 Q HA 0.131 nan 4.340 nan 0.000 0.263 30 Q C -1.490 174.655 176.000 0.241 0.000 0.979 30 Q CA 0.247 56.189 55.803 0.231 0.000 0.885 30 Q CB 0.651 29.477 28.738 0.147 0.000 1.218 30 Q HN -0.178 7.926 8.270 -0.017 0.155 0.405 31 A N 2.639 125.610 122.820 0.252 0.000 2.365 31 A HA 0.665 nan 4.320 nan 0.000 0.318 31 A C -2.369 175.360 177.584 0.242 0.000 1.091 31 A CA -1.846 50.329 52.037 0.231 0.000 0.763 31 A CB 3.476 22.579 19.000 0.173 0.000 1.248 31 A HN 0.551 8.770 8.150 0.240 0.075 0.442 32 A N 2.918 125.865 122.820 0.212 0.000 2.271 32 A HA 0.852 nan 4.320 nan 0.000 0.317 32 A C -1.881 175.639 177.584 -0.107 0.000 1.245 32 A CA -1.846 50.225 52.037 0.057 0.000 0.857 32 A CB 1.028 20.076 19.000 0.081 0.000 1.175 32 A HN 0.524 8.814 8.150 0.234 0.000 0.512 33 I N 3.671 123.980 120.570 -0.434 0.000 2.339 33 I HA 0.629 nan 4.170 nan 0.000 0.290 33 I C -1.520 174.251 176.117 -0.576 0.000 0.994 33 I CA -0.912 60.204 61.300 -0.307 0.000 1.191 33 I CB 1.094 38.979 38.000 -0.193 0.000 1.343 33 I HN 0.610 8.422 8.210 -0.664 0.000 0.458 34 F N 7.223 127.074 119.950 -0.165 0.000 2.470 34 F HA 0.817 nan 4.527 nan 0.000 0.329 34 F C -1.659 174.094 175.800 -0.079 0.000 1.072 34 F CA -1.792 56.136 58.000 -0.119 0.000 0.989 34 F CB 3.548 42.525 39.000 -0.039 0.000 1.193 34 F HN 0.856 9.182 8.300 0.219 0.106 0.481 35 A N -0.277 122.619 122.820 0.127 0.000 2.566 35 A HA 0.921 nan 4.320 nan 0.000 0.292 35 A C -2.838 174.768 177.584 0.037 0.000 1.112 35 A CA -1.279 50.791 52.037 0.054 0.000 0.707 35 A CB 3.620 22.626 19.000 0.011 0.000 1.302 35 A HN 0.992 9.242 8.150 0.166 0.000 0.409 36 K N -0.356 120.021 120.400 -0.039 0.000 2.258 36 K HA 0.392 nan 4.320 nan 0.000 0.236 36 K C 0.811 177.366 176.600 -0.075 0.000 1.008 36 K CA -1.763 54.473 56.287 -0.085 0.000 0.869 36 K CB 1.596 33.982 32.500 -0.190 0.000 1.171 36 K HN -0.120 8.098 8.250 -0.053 0.000 0.447 37 G N -0.391 108.389 108.800 -0.032 0.000 3.031 37 G HA2 -0.387 nan 3.960 nan 0.000 0.242 37 G HA3 -0.387 nan 3.960 nan 0.000 0.242 37 G C -0.332 174.560 174.900 -0.014 0.000 0.566 37 G CA 0.229 45.314 45.100 -0.025 0.000 1.127 37 G HN 0.256 8.522 8.290 -0.041 0.000 0.280 38 E N 1.765 121.962 120.200 -0.006 0.000 2.146 38 E HA 0.177 nan 4.350 nan 0.000 0.282 38 E C -1.089 175.614 176.600 0.171 0.000 0.989 38 E CA -0.347 56.081 56.400 0.046 0.000 0.799 38 E CB 0.838 30.544 29.700 0.009 0.000 1.088 38 E HN 0.035 8.379 8.360 -0.027 0.000 0.397 39 R N 3.281 123.901 120.500 0.200 0.000 2.536 39 R HA 0.330 nan 4.340 nan 0.000 0.279 39 R C -1.087 175.416 176.300 0.339 0.000 1.001 39 R CA -1.398 54.866 56.100 0.273 0.000 1.027 39 R CB 1.858 32.248 30.300 0.150 0.000 1.096 39 R HN 0.757 9.029 8.270 0.128 0.075 0.502 40 F N 3.169 123.216 119.950 0.161 0.000 2.541 40 F HA -0.030 nan 4.527 nan 0.000 0.378 40 F C -0.914 174.825 175.800 -0.102 0.000 1.068 40 F CA 0.671 58.498 58.000 -0.288 0.000 1.199 40 F CB 0.477 39.361 39.000 -0.193 0.000 1.091 40 F HN 0.104 8.698 8.300 0.490 0.000 0.555 41 L N 7.741 128.540 121.223 -0.707 0.000 2.194 41 L HA 0.201 nan 4.340 nan 0.000 0.197 41 L C -1.364 175.181 176.870 -0.542 0.000 1.106 41 L CA 1.071 55.650 54.840 -0.434 0.000 0.785 41 L CB 1.557 43.401 42.059 -0.358 0.000 0.960 41 L HN 0.550 8.050 8.230 -1.040 0.106 0.465 42 c N -5.145 112.951 118.600 -0.839 0.000 3.336 42 c HA 0.369 nan 4.570 nan 0.000 0.339 42 c C -1.542 172.229 174.090 -0.531 0.000 1.468 42 c CA -1.129 54.872 56.329 -0.548 0.000 1.287 42 c CB 4.322 46.576 42.510 -0.427 0.000 1.682 42 c HN -0.688 6.952 8.230 -0.983 0.000 0.451 43 G N -0.920 107.803 108.800 -0.128 0.000 2.502 43 G HA2 0.668 nan 3.960 nan 0.000 0.305 43 G HA3 0.668 nan 3.960 nan 0.000 0.305 43 G C -2.305 172.602 174.900 0.013 0.000 1.190 43 G CA -1.083 44.049 45.100 0.054 0.000 0.933 43 G HN 0.466 8.708 8.290 -0.081 0.000 0.503 44 G N -2.723 106.131 108.800 0.091 0.000 2.694 44 G HA2 0.997 nan 3.960 nan 0.000 0.290 44 G HA3 0.997 nan 3.960 nan 0.000 0.290 44 G C -2.482 172.507 174.900 0.148 0.000 1.386 44 G CA -1.002 44.159 45.100 0.102 0.000 0.872 44 G HN 0.072 8.374 8.290 0.149 0.077 0.475 45 I N -1.190 119.469 120.570 0.149 0.000 2.468 45 I HA 0.362 nan 4.170 nan 0.000 0.285 45 I C -1.641 174.583 176.117 0.178 0.000 1.039 45 I CA -1.106 60.301 61.300 0.179 0.000 1.074 45 I CB 3.231 41.313 38.000 0.136 0.000 1.228 45 I HN 0.895 9.082 8.210 0.135 0.104 0.436 46 L N 8.083 129.436 121.223 0.216 0.000 2.407 46 L HA 0.217 nan 4.340 nan 0.000 0.282 46 L C -1.040 175.934 176.870 0.173 0.000 1.110 46 L CA 0.456 55.407 54.840 0.185 0.000 0.863 46 L CB -0.096 42.078 42.059 0.191 0.000 1.207 46 L HN 0.648 8.932 8.230 0.275 0.111 0.454 47 I N 2.355 123.012 120.570 0.145 0.000 2.810 47 I HA 0.211 nan 4.170 nan 0.000 0.262 47 I C -0.617 175.565 176.117 0.109 0.000 1.131 47 I CA 1.108 62.477 61.300 0.114 0.000 1.453 47 I CB 0.813 38.868 38.000 0.091 0.000 1.161 47 I HN -0.084 8.220 8.210 0.156 0.000 0.444 48 S N -0.271 115.511 115.700 0.136 0.000 2.661 48 S HA 0.307 nan 4.470 nan 0.000 0.285 48 S C 1.300 175.958 174.600 0.095 0.000 1.138 48 S CA -1.564 56.711 58.200 0.125 0.000 0.855 48 S CB 2.856 66.148 63.200 0.153 0.000 1.136 48 S HN -0.421 7.991 8.310 0.169 0.000 0.484 49 S N 2.297 118.030 115.700 0.055 0.000 2.389 49 S HA -0.277 nan 4.470 nan 0.000 0.231 49 S C 0.317 174.828 174.600 -0.148 0.000 1.052 49 S CA 3.235 61.417 58.200 -0.030 0.000 1.053 49 S CB 0.079 63.271 63.200 -0.013 0.000 0.886 49 S HN 0.613 8.965 8.310 0.069 0.000 0.456 50 c N -0.599 117.937 118.600 -0.107 0.000 3.125 50 c HA 0.391 nan 4.570 nan 0.000 0.284 50 c C -1.477 172.347 174.090 -0.443 0.000 1.386 50 c CA -2.209 53.926 56.329 -0.324 0.000 1.763 50 c CB -0.800 41.497 42.510 -0.355 0.000 2.377 50 c HN 0.164 8.404 8.230 0.038 0.013 0.620 51 W N -0.284 120.964 121.300 -0.086 0.000 2.839 51 W HA 0.494 nan 4.660 nan 0.000 0.334 51 W C -2.430 174.075 176.519 -0.024 0.000 1.064 51 W CA -1.124 56.190 57.345 -0.052 0.000 1.236 51 W CB 2.922 32.355 29.460 -0.045 0.000 1.405 51 W HN -0.111 8.027 8.180 0.128 0.119 0.478 52 I N -2.099 118.609 120.570 0.231 0.000 2.647 52 I HA 0.855 nan 4.170 nan 0.000 0.295 52 I C -2.488 173.747 176.117 0.196 0.000 1.078 52 I CA -1.718 59.685 61.300 0.173 0.000 1.048 52 I CB 3.691 41.758 38.000 0.111 0.000 1.239 52 I HN 0.622 8.963 8.210 0.217 0.000 0.421 53 L N 3.763 125.089 121.223 0.173 0.000 2.416 53 L HA 0.690 nan 4.340 nan 0.000 0.262 53 L C -1.101 175.853 176.870 0.141 0.000 1.093 53 L CA -0.867 54.074 54.840 0.168 0.000 0.801 53 L CB 1.797 43.941 42.059 0.142 0.000 1.191 53 L HN 0.763 8.990 8.230 0.159 0.098 0.459 54 S N -0.665 115.116 115.700 0.134 0.000 2.724 54 S HA 0.306 nan 4.470 nan 0.000 0.278 54 S C -2.542 172.060 174.600 0.004 0.000 1.190 54 S CA -1.067 57.192 58.200 0.099 0.000 0.860 54 S CB 2.613 65.961 63.200 0.246 0.000 1.206 54 S HN 0.241 8.635 8.310 0.140 0.000 0.507 55 A N 0.009 122.724 122.820 -0.175 0.000 2.274 55 A HA 0.470 nan 4.320 nan 0.000 0.309 55 A C 0.273 177.559 177.584 -0.496 0.000 1.226 55 A CA -1.956 49.832 52.037 -0.415 0.000 0.853 55 A CB 1.021 19.605 19.000 -0.693 0.000 1.146 55 A HN 0.407 8.422 8.150 -0.226 0.000 0.518 56 A N 6.705 129.211 122.820 -0.524 0.000 1.917 56 A HA -0.340 nan 4.320 nan 0.000 0.219 56 A C 1.775 178.935 177.584 -0.706 0.000 1.182 56 A CA 3.070 54.766 52.037 -0.568 0.000 0.633 56 A CB -0.759 17.606 19.000 -1.058 0.000 0.819 56 A HN 0.958 8.779 8.150 -0.527 0.012 0.448 57 H N -4.058 114.446 119.070 -0.942 0.000 2.489 57 H HA -0.273 nan 4.556 nan 0.000 0.295 57 H C 2.248 177.350 175.328 -0.376 0.000 1.082 57 H CA 2.702 58.416 56.048 -0.557 0.000 1.295 57 H CB -0.774 28.586 29.762 -0.670 0.000 1.380 57 H HN 0.170 8.153 8.280 -1.096 -0.360 0.548 58 c N -0.688 117.482 118.600 -0.718 0.000 2.432 58 c HA -0.245 nan 4.570 nan 0.000 0.280 58 c C 0.038 173.641 174.090 -0.811 0.000 1.353 58 c CA 2.854 58.700 56.329 -0.805 0.000 1.766 58 c CB -1.372 40.357 42.510 -1.301 0.000 1.924 58 c HN -0.319 7.141 8.230 -1.034 0.149 0.509 59 F N -1.225 118.646 119.950 -0.132 0.000 2.450 59 F HA 0.264 nan 4.527 nan 0.000 0.328 59 F C -1.329 174.509 175.800 0.064 0.000 1.068 59 F CA -2.393 55.579 58.000 -0.047 0.000 1.007 59 F CB -0.180 38.821 39.000 0.001 0.000 1.251 59 F HN -0.251 7.574 8.300 -0.546 0.148 0.492 60 P HA 0.482 nan 4.420 nan 0.000 0.281 60 P C -1.813 175.554 177.300 0.111 0.000 1.286 60 P CA -1.424 61.708 63.100 0.052 0.000 0.772 60 P CB -0.673 30.884 31.700 -0.238 0.000 0.862 61 P HA -0.374 nan 4.420 nan 0.000 0.225 61 P C -0.137 177.278 177.300 0.192 0.000 1.154 61 P CA 2.588 65.847 63.100 0.265 0.000 0.933 61 P CB -0.129 31.707 31.700 0.227 0.000 0.790 62 H N -6.572 112.520 119.070 0.037 0.000 2.570 62 H HA -0.165 nan 4.556 nan 0.000 0.280 62 H C 0.067 175.531 175.328 0.227 0.000 1.038 62 H CA 1.159 57.253 56.048 0.077 0.000 1.186 62 H CB -1.968 27.818 29.762 0.039 0.000 1.339 62 H HN 0.426 9.009 8.280 0.505 0.000 0.615 63 H N -2.045 116.917 119.070 -0.180 0.000 2.581 63 H HA 0.191 nan 4.556 nan 0.000 0.275 63 H C -1.586 173.710 175.328 -0.052 0.000 1.126 63 H CA -0.988 54.958 56.048 -0.169 0.000 1.097 63 H CB 1.185 30.821 29.762 -0.210 0.000 1.626 63 H HN -0.005 8.090 8.280 0.050 0.215 0.565 64 L N -0.338 120.945 121.223 0.099 0.000 2.406 64 L HA 0.351 nan 4.340 nan 0.000 0.272 64 L C -2.069 174.850 176.870 0.082 0.000 0.980 64 L CA -0.838 54.037 54.840 0.059 0.000 0.831 64 L CB 3.014 45.063 42.059 -0.017 0.000 1.253 64 L HN -0.142 8.079 8.230 0.110 0.075 0.406 65 T N 6.494 121.113 114.554 0.107 0.000 2.809 65 T HA 0.558 nan 4.350 nan 0.000 0.284 65 T C -1.522 173.285 174.700 0.178 0.000 0.992 65 T CA -0.363 61.817 62.100 0.133 0.000 0.957 65 T CB 1.482 70.415 68.868 0.108 0.000 0.942 65 T HN 0.679 8.989 8.240 0.118 0.000 0.439 66 V N 7.977 127.999 119.914 0.179 0.000 2.407 66 V HA 0.763 nan 4.120 nan 0.000 0.278 66 V C -1.406 174.843 176.094 0.258 0.000 1.037 66 V CA -1.003 61.415 62.300 0.196 0.000 0.900 66 V CB 0.843 32.762 31.823 0.161 0.000 0.983 66 V HN 0.965 9.265 8.190 0.184 0.000 0.459 67 I N 6.786 127.513 120.570 0.262 0.000 2.382 67 I HA 0.633 nan 4.170 nan 0.000 0.286 67 I C -1.168 175.096 176.117 0.244 0.000 1.002 67 I CA -1.000 60.445 61.300 0.241 0.000 1.135 67 I CB 1.278 39.419 38.000 0.234 0.000 1.288 67 I HN 0.881 9.138 8.210 0.260 0.109 0.448 68 L N 5.597 126.969 121.223 0.248 0.000 2.352 68 L HA 0.530 nan 4.340 nan 0.000 0.269 68 L C 0.669 177.645 176.870 0.176 0.000 1.034 68 L CA -1.209 53.767 54.840 0.226 0.000 0.806 68 L CB 1.503 43.718 42.059 0.260 0.000 1.244 68 L HN 0.962 9.242 8.230 0.267 0.109 0.447 69 G N -1.423 107.467 108.800 0.149 0.000 2.246 69 G HA2 -0.473 nan 3.960 nan 0.000 0.273 69 G HA3 -0.473 nan 3.960 nan 0.000 0.273 69 G C -1.673 173.304 174.900 0.127 0.000 1.055 69 G CA 0.439 45.606 45.100 0.112 0.000 0.851 69 G HN 0.548 8.925 8.290 0.145 0.000 0.500 70 R N -1.538 119.072 120.500 0.183 0.000 2.388 70 R HA 0.262 nan 4.340 nan 0.000 0.314 70 R C -0.683 175.796 176.300 0.298 0.000 0.959 70 R CA -1.358 54.869 56.100 0.213 0.000 0.851 70 R CB 1.102 31.523 30.300 0.201 0.000 1.168 70 R HN -0.248 8.151 8.270 0.213 0.000 0.472 71 T N 6.692 121.401 114.554 0.259 0.000 2.812 71 T HA -0.004 nan 4.350 nan 0.000 0.264 71 T C -0.592 174.256 174.700 0.248 0.000 1.042 71 T CA 3.137 65.376 62.100 0.232 0.000 1.140 71 T CB 0.301 69.281 68.868 0.186 0.000 0.870 71 T HN 0.575 8.952 8.240 0.229 0.000 0.445 72 Y N -0.379 120.023 120.300 0.170 0.000 2.330 72 Y HA 0.206 nan 4.550 nan 0.000 0.336 72 Y C -0.514 175.463 175.900 0.128 0.000 1.036 72 Y CA -0.511 57.673 58.100 0.141 0.000 1.125 72 Y CB 0.844 39.331 38.460 0.045 0.000 1.194 72 Y HN -0.661 7.908 8.280 0.482 0.000 0.469 73 R N 3.353 123.980 120.500 0.211 0.000 2.133 73 R HA -0.357 nan 4.340 nan 0.000 0.245 73 R C 1.019 177.423 176.300 0.174 0.000 1.137 73 R CA 3.680 59.762 56.100 -0.030 0.000 0.947 73 R CB 0.200 30.451 30.300 -0.082 0.000 0.865 73 R HN 0.486 8.796 8.270 0.251 0.111 0.437 74 V N -5.213 114.802 119.914 0.168 0.000 3.643 74 V HA 0.111 nan 4.120 nan 0.000 0.280 74 V C -0.033 176.078 176.094 0.030 0.000 1.351 74 V CA 0.468 62.827 62.300 0.098 0.000 1.073 74 V CB 0.567 32.443 31.823 0.088 0.000 0.863 74 V HN -0.232 8.062 8.190 0.173 0.000 0.436 75 V N 2.171 122.128 119.914 0.072 0.000 2.368 75 V HA 0.227 nan 4.120 nan 0.000 0.266 75 V C -2.286 173.814 176.094 0.011 0.000 1.045 75 V CA -2.707 59.586 62.300 -0.011 0.000 0.899 75 V CB -0.752 30.990 31.823 -0.135 0.000 1.006 75 V HN -0.163 8.126 8.190 0.165 0.000 0.470 76 P HA -0.146 nan 4.420 nan 0.000 0.262 76 P C -0.918 176.381 177.300 -0.002 0.000 1.182 76 P CA 0.390 63.478 63.100 -0.020 0.000 0.761 76 P CB 0.277 31.946 31.700 -0.051 0.000 0.795 77 G N 4.036 112.854 108.800 0.031 0.000 2.476 77 G HA2 0.113 nan 3.960 nan 0.000 0.269 77 G HA3 0.113 nan 3.960 nan 0.000 0.269 77 G C 0.969 175.878 174.900 0.016 0.000 1.195 77 G CA -1.430 43.696 45.100 0.043 0.000 0.843 77 G HN 0.189 8.877 8.290 0.040 -0.374 0.545 78 E N 2.462 122.670 120.200 0.015 0.000 2.130 78 E HA -0.275 nan 4.350 nan 0.000 0.196 78 E C 0.736 177.340 176.600 0.006 0.000 0.998 78 E CA 2.721 59.123 56.400 0.003 0.000 0.806 78 E CB 0.160 29.863 29.700 0.005 0.000 0.738 78 E HN 0.562 8.936 8.360 0.024 0.000 0.459 79 E N -3.646 116.564 120.200 0.018 0.000 3.306 79 E HA 0.261 nan 4.350 nan 0.000 0.197 79 E C -1.455 175.163 176.600 0.030 0.000 0.980 79 E CA -1.100 55.312 56.400 0.018 0.000 1.259 79 E CB 0.183 29.895 29.700 0.021 0.000 1.112 79 E HN 0.091 8.452 8.360 0.028 0.016 0.458 80 E N -1.272 118.944 120.200 0.028 0.000 2.376 80 E HA -0.017 nan 4.350 nan 0.000 0.254 80 E C -0.118 176.491 176.600 0.016 0.000 1.213 80 E CA -0.770 55.656 56.400 0.044 0.000 0.945 80 E CB 0.952 30.681 29.700 0.047 0.000 1.057 80 E HN -0.722 7.648 8.360 0.017 0.000 0.479 81 Q N -1.020 118.802 119.800 0.036 0.000 2.295 81 Q HA 0.234 nan 4.340 nan 0.000 0.259 81 Q C -1.734 174.191 176.000 -0.125 0.000 0.966 81 Q CA -0.938 54.825 55.803 -0.067 0.000 0.763 81 Q CB 3.238 32.066 28.738 0.150 0.000 1.283 81 Q HN 0.614 8.828 8.270 0.089 0.109 0.445 82 K N 5.164 125.361 120.400 -0.338 0.000 2.211 82 K HA 0.448 nan 4.320 nan 0.000 0.275 82 K C -0.904 175.400 176.600 -0.493 0.000 1.024 82 K CA -0.275 55.876 56.287 -0.227 0.000 0.887 82 K CB 1.196 33.606 32.500 -0.150 0.000 1.084 82 K HN 0.233 8.257 8.250 -0.377 0.000 0.463 83 F N 4.292 124.256 119.950 0.024 0.000 2.588 83 F HA 0.291 nan 4.527 nan 0.000 0.314 83 F C -1.721 174.087 175.800 0.014 0.000 1.069 83 F CA -1.731 56.275 58.000 0.010 0.000 0.931 83 F CB 3.590 42.589 39.000 -0.002 0.000 1.260 83 F HN 0.818 9.266 8.300 0.248 0.000 0.465 84 E N 0.834 121.151 120.200 0.195 0.000 2.214 84 E HA 0.628 nan 4.350 nan 0.000 0.274 84 E C -1.260 175.402 176.600 0.103 0.000 0.977 84 E CA -1.659 54.818 56.400 0.128 0.000 0.827 84 E CB 2.961 32.724 29.700 0.106 0.000 1.130 84 E HN 0.326 8.807 8.360 0.203 0.000 0.394 85 V N 4.665 124.626 119.914 0.079 0.000 2.530 85 V HA -0.043 nan 4.120 nan 0.000 0.282 85 V C -0.735 175.381 176.094 0.037 0.000 1.048 85 V CA 0.724 63.043 62.300 0.033 0.000 0.997 85 V CB -1.096 30.747 31.823 0.033 0.000 0.987 85 V HN 0.194 8.439 8.190 0.092 0.000 0.477 86 E N 8.331 128.511 120.200 -0.033 0.000 2.057 86 E HA -0.026 nan 4.350 nan 0.000 0.190 86 E C -0.507 176.082 176.600 -0.019 0.000 0.969 86 E CA 2.054 58.432 56.400 -0.037 0.000 0.812 86 E CB 1.730 31.371 29.700 -0.099 0.000 0.777 86 E HN 0.572 8.874 8.360 -0.098 0.000 0.455 87 K N -3.915 116.455 120.400 -0.051 0.000 2.523 87 K HA 0.292 nan 4.320 nan 0.000 0.257 87 K C -2.428 174.184 176.600 0.020 0.000 0.932 87 K CA -1.326 54.945 56.287 -0.026 0.000 0.812 87 K CB 2.523 34.992 32.500 -0.052 0.000 1.326 87 K HN -0.844 7.332 8.250 -0.123 0.000 0.433 88 Y N -2.018 118.223 120.300 -0.098 0.000 2.350 88 Y HA 0.698 nan 4.550 nan 0.000 0.338 88 Y C -1.729 174.125 175.900 -0.076 0.000 0.961 88 Y CA -2.889 55.125 58.100 -0.144 0.000 1.100 88 Y CB 1.575 39.814 38.460 -0.368 0.000 1.179 88 Y HN -0.150 7.994 8.280 -0.227 0.000 0.454 89 I N 5.818 126.430 120.570 0.070 0.000 2.353 89 I HA 0.152 nan 4.170 nan 0.000 0.293 89 I C -1.249 174.991 176.117 0.206 0.000 0.992 89 I CA -0.790 60.565 61.300 0.091 0.000 1.268 89 I CB 1.474 39.565 38.000 0.151 0.000 1.387 89 I HN 0.448 8.773 8.210 0.192 0.000 0.478 90 V N 6.903 126.905 119.914 0.146 0.000 2.417 90 V HA 0.213 nan 4.120 nan 0.000 0.291 90 V C -0.827 175.366 176.094 0.164 0.000 1.024 90 V CA -2.044 60.347 62.300 0.153 0.000 0.861 90 V CB 0.411 32.314 31.823 0.133 0.000 0.985 90 V HN 0.130 8.360 8.190 0.068 0.000 0.436 91 H N 7.435 126.459 119.070 -0.077 0.000 3.187 91 H HA -0.134 nan 4.556 nan 0.000 0.286 91 H C 1.503 176.830 175.328 -0.002 0.000 0.944 91 H CA 1.384 57.291 56.048 -0.235 0.000 1.429 91 H CB 1.277 30.607 29.762 -0.719 0.000 1.483 91 H HN -0.136 8.126 8.280 -0.030 0.000 0.555 92 K N 7.788 128.090 120.400 -0.163 0.000 2.113 92 K HA -0.303 nan 4.320 nan 0.000 0.208 92 K C 0.572 177.218 176.600 0.077 0.000 1.047 92 K CA 2.538 58.814 56.287 -0.018 0.000 0.928 92 K CB -0.170 32.305 32.500 -0.042 0.000 0.716 92 K HN 0.499 8.607 8.250 -0.236 0.000 0.446 93 E N -2.852 117.421 120.200 0.121 0.000 2.463 93 E HA -0.073 nan 4.350 nan 0.000 0.191 93 E C -0.440 176.324 176.600 0.273 0.000 1.083 93 E CA -0.710 55.826 56.400 0.228 0.000 0.872 93 E CB -0.625 29.241 29.700 0.275 0.000 0.966 93 E HN -0.420 7.854 8.360 -0.143 0.000 0.491 94 F N 1.433 121.482 119.950 0.165 0.000 2.538 94 F HA -0.224 nan 4.527 nan 0.000 0.371 94 F C -0.938 174.892 175.800 0.050 0.000 1.087 94 F CA 0.764 58.802 58.000 0.063 0.000 1.250 94 F CB 0.641 39.652 39.000 0.019 0.000 1.110 94 F HN -0.624 7.842 8.300 0.429 0.092 0.570 95 D N 7.190 127.115 120.400 -0.791 0.000 2.217 95 D HA 0.163 nan 4.640 nan 0.000 0.243 95 D C 0.047 175.774 176.300 -0.955 0.000 1.054 95 D CA -1.312 52.303 54.000 -0.641 0.000 0.838 95 D CB 2.994 43.628 40.800 -0.277 0.000 1.162 95 D HN 0.313 8.327 8.370 -0.592 0.000 0.472 96 D N 4.739 124.797 120.400 -0.571 0.000 2.277 96 D HA -0.127 nan 4.640 nan 0.000 0.208 96 D C 0.340 176.598 176.300 -0.069 0.000 0.962 96 D CA 2.602 56.442 54.000 -0.267 0.000 0.865 96 D CB 0.019 40.770 40.800 -0.082 0.000 0.939 96 D HN 0.484 8.618 8.370 -0.394 0.000 0.510 97 D N -1.239 119.069 120.400 -0.154 0.000 2.146 97 D HA 0.026 nan 4.640 nan 0.000 0.209 97 D C 1.981 178.117 176.300 -0.273 0.000 0.973 97 D CA 1.903 55.794 54.000 -0.183 0.000 0.860 97 D CB 0.752 41.459 40.800 -0.154 0.000 1.015 97 D HN -0.527 7.891 8.370 -0.190 -0.162 0.465 98 T N -5.717 108.710 114.554 -0.212 0.000 3.088 98 T HA -0.022 nan 4.350 nan 0.000 0.259 98 T C 0.667 175.306 174.700 -0.103 0.000 1.122 98 T CA 0.458 62.429 62.100 -0.215 0.000 1.095 98 T CB 0.868 69.675 68.868 -0.102 0.000 0.930 98 T HN -0.079 8.435 8.240 -0.178 -0.380 0.508 99 Y N -2.650 117.481 120.300 -0.281 0.000 4.753 99 Y HA -0.483 nan 4.550 nan 0.000 0.232 99 Y C -1.721 174.286 175.900 0.178 0.000 1.029 99 Y CA -0.343 57.751 58.100 -0.010 0.000 1.996 99 Y CB -2.732 35.765 38.460 0.061 0.000 1.602 99 Y HN -0.009 8.143 8.280 -0.010 0.122 0.621 100 D N 0.082 120.574 120.400 0.153 0.000 2.458 100 D HA -0.173 nan 4.640 nan 0.000 0.243 100 D C -0.080 176.338 176.300 0.196 0.000 1.146 100 D CA 1.550 55.651 54.000 0.169 0.000 0.877 100 D CB 0.670 41.522 40.800 0.086 0.000 1.176 100 D HN -0.917 7.407 8.370 0.026 0.061 0.461 101 N N 1.888 120.680 118.700 0.153 0.000 2.862 101 N HA -0.486 nan 4.740 nan 0.000 0.248 101 N C -1.324 174.098 175.510 -0.146 0.000 1.116 101 N CA 1.384 54.362 53.050 -0.120 0.000 0.727 101 N CB -0.781 37.621 38.487 -0.141 0.000 1.083 101 N HN 0.499 8.987 8.380 0.180 0.000 0.555 102 D N -0.362 120.040 120.400 0.002 0.000 2.541 102 D HA -0.005 nan 4.640 nan 0.000 0.231 102 D C -1.317 174.744 176.300 -0.399 0.000 1.163 102 D CA 0.238 54.122 54.000 -0.192 0.000 1.077 102 D CB -0.537 40.307 40.800 0.074 0.000 1.110 102 D HN -0.397 8.044 8.370 0.118 0.000 0.499 103 I N 1.579 121.816 120.570 -0.554 0.000 2.827 103 I HA 0.576 nan 4.170 nan 0.000 0.298 103 I C -3.093 172.817 176.117 -0.345 0.000 1.235 103 I CA -1.286 59.715 61.300 -0.499 0.000 1.021 103 I CB 4.218 41.727 38.000 -0.819 0.000 1.259 103 I HN -0.227 7.596 8.210 -0.584 0.036 0.427 104 A N 4.596 127.388 122.820 -0.047 0.000 2.612 104 A HA 0.895 nan 4.320 nan 0.000 0.293 104 A C -2.943 174.822 177.584 0.302 0.000 1.075 104 A CA -0.772 51.373 52.037 0.180 0.000 0.680 104 A CB 3.605 22.697 19.000 0.153 0.000 1.279 104 A HN 0.073 8.220 8.150 -0.005 0.000 0.411 105 L N -1.214 120.218 121.223 0.348 0.000 2.362 105 L HA 0.846 nan 4.340 nan 0.000 0.271 105 L C -1.540 175.487 176.870 0.262 0.000 1.002 105 L CA -1.198 53.838 54.840 0.328 0.000 0.818 105 L CB 3.636 45.873 42.059 0.297 0.000 1.298 105 L HN 0.651 9.100 8.230 0.364 0.000 0.420 106 L N 1.411 122.770 121.223 0.226 0.000 2.343 106 L HA 0.539 nan 4.340 nan 0.000 0.278 106 L C -1.839 174.962 176.870 -0.116 0.000 0.996 106 L CA -1.085 53.785 54.840 0.050 0.000 0.831 106 L CB 0.996 43.045 42.059 -0.017 0.000 1.232 106 L HN 0.949 9.340 8.230 0.268 0.000 0.413 107 Q N 4.481 124.029 119.800 -0.420 0.000 2.279 107 Q HA 0.445 nan 4.340 nan 0.000 0.256 107 Q C -1.349 174.333 176.000 -0.530 0.000 0.937 107 Q CA -1.298 53.887 55.803 -1.029 0.000 0.933 107 Q CB 2.081 30.042 28.738 -1.295 0.000 1.189 107 Q HN 0.793 8.916 8.270 -0.245 0.000 0.417 108 L N 6.246 127.160 121.223 -0.516 0.000 2.349 108 L HA 0.194 nan 4.340 nan 0.000 0.275 108 L C -1.013 175.726 176.870 -0.218 0.000 1.115 108 L CA -0.561 54.100 54.840 -0.298 0.000 0.820 108 L CB 0.527 42.327 42.059 -0.431 0.000 1.135 108 L HN 0.837 8.531 8.230 -0.696 0.118 0.445 109 K N 4.320 124.688 120.400 -0.053 0.000 2.187 109 K HA -0.022 nan 4.320 nan 0.000 0.242 109 K C 0.087 176.733 176.600 0.077 0.000 1.179 109 K CA -0.686 55.596 56.287 -0.009 0.000 1.097 109 K CB -0.291 32.224 32.500 0.025 0.000 1.634 109 K HN 0.317 8.576 8.250 0.016 0.000 0.335 110 R N 1.917 122.428 120.500 0.018 0.000 2.465 110 R HA -0.375 nan 4.340 nan 0.000 0.273 110 R C 0.181 176.490 176.300 0.016 0.000 0.952 110 R CA 1.306 57.414 56.100 0.014 0.000 1.103 110 R CB 0.065 30.384 30.300 0.032 0.000 0.861 110 R HN 0.277 8.562 8.270 0.026 0.000 0.425 111 c N 2.591 121.162 118.600 -0.048 0.000 3.215 111 c HA 0.077 nan 4.570 nan 0.000 0.208 111 c C -0.334 173.736 174.090 -0.034 0.000 2.291 111 c CA -0.260 56.021 56.329 -0.080 0.000 1.285 111 c CB 1.074 43.325 42.510 -0.433 0.000 1.320 111 c HN 0.550 8.731 8.230 -0.082 0.000 0.759 112 A N 1.541 124.158 122.820 -0.339 0.000 2.484 112 A HA -0.074 nan 4.320 nan 0.000 0.268 112 A C -0.876 176.761 177.584 0.088 0.000 1.114 112 A CA 0.654 52.654 52.037 -0.063 0.000 0.780 112 A CB -0.108 18.800 19.000 -0.152 0.000 1.061 112 A HN -0.003 7.750 8.150 -0.478 0.110 0.505 113 Q N 5.725 125.632 119.800 0.179 0.000 2.349 113 Q HA 0.006 nan 4.340 nan 0.000 0.254 113 Q C -0.535 175.525 176.000 0.099 0.000 0.980 113 Q CA -1.624 54.250 55.803 0.119 0.000 0.924 113 Q CB 0.623 29.431 28.738 0.117 0.000 1.209 113 Q HN 0.357 9.138 8.270 0.287 -0.338 0.445 114 E N 6.794 127.040 120.200 0.078 0.000 2.608 114 E HA -0.308 nan 4.350 nan 0.000 0.259 114 E C -0.806 175.830 176.600 0.060 0.000 0.951 114 E CA 1.163 57.605 56.400 0.071 0.000 0.945 114 E CB 0.372 30.111 29.700 0.066 0.000 0.916 114 E HN 0.294 8.696 8.360 0.071 0.000 0.477 115 S N 5.652 121.383 115.700 0.053 0.000 2.880 115 S HA 0.315 nan 4.470 nan 0.000 0.308 115 S C -0.048 174.565 174.600 0.021 0.000 1.195 115 S CA -1.071 57.152 58.200 0.038 0.000 0.866 115 S CB 2.926 66.150 63.200 0.041 0.000 1.254 115 S HN 0.546 8.777 8.310 0.054 0.112 0.571 116 S N -0.294 115.413 115.700 0.011 0.000 2.453 116 S HA -0.050 nan 4.470 nan 0.000 0.231 116 S C 1.272 175.853 174.600 -0.031 0.000 1.005 116 S CA 2.114 60.309 58.200 -0.007 0.000 0.949 116 S CB 0.383 63.580 63.200 -0.004 0.000 0.774 116 S HN 0.378 8.697 8.310 0.015 0.000 0.510 117 V N -6.844 113.060 119.914 -0.016 0.000 3.605 117 V HA 0.291 nan 4.120 nan 0.000 0.284 117 V C -0.618 175.465 176.094 -0.019 0.000 1.386 117 V CA -0.336 61.947 62.300 -0.029 0.000 1.053 117 V CB 0.749 32.575 31.823 0.005 0.000 0.857 117 V HN -0.825 7.335 8.190 0.005 0.033 0.436 118 V N 3.716 123.636 119.914 0.010 0.000 2.419 118 V HA 0.309 nan 4.120 nan 0.000 0.287 118 V C -2.407 173.721 176.094 0.056 0.000 1.017 118 V CA -0.850 61.478 62.300 0.045 0.000 0.844 118 V CB 0.664 32.545 31.823 0.096 0.000 1.011 118 V HN -0.409 7.675 8.190 0.015 0.115 0.429 119 R N 7.411 127.952 120.500 0.068 0.000 2.739 119 R HA 0.291 nan 4.340 nan 0.000 0.271 119 R C -1.767 174.700 176.300 0.279 0.000 1.010 119 R CA -0.939 55.248 56.100 0.144 0.000 0.897 119 R CB 3.984 34.362 30.300 0.130 0.000 1.236 119 R HN -0.246 7.931 8.270 0.043 0.119 0.466 120 T N -2.624 112.090 114.554 0.267 0.000 2.882 120 T HA 0.196 nan 4.350 nan 0.000 0.287 120 T C -0.014 174.872 174.700 0.310 0.000 1.014 120 T CA -1.053 61.208 62.100 0.268 0.000 1.049 120 T CB 0.882 69.842 68.868 0.154 0.000 1.001 120 T HN -0.032 8.331 8.240 0.204 0.000 0.525 121 V N -2.014 117.991 119.914 0.152 0.000 2.617 121 V HA 0.309 nan 4.120 nan 0.000 0.298 121 V C 0.311 176.354 176.094 -0.086 0.000 1.048 121 V CA -1.869 60.347 62.300 -0.139 0.000 0.964 121 V CB 0.405 32.052 31.823 -0.295 0.000 1.004 121 V HN 0.098 8.386 8.190 0.163 0.000 0.466 122 C N 4.741 123.958 119.300 -0.139 0.000 2.499 122 C HA 0.228 nan 4.460 nan 0.000 0.386 122 C C -0.185 174.757 174.990 -0.080 0.000 1.293 122 C CA -0.156 58.816 59.018 -0.076 0.000 1.884 122 C CB -1.556 26.142 27.740 -0.069 0.000 2.509 122 C HN -0.065 8.024 8.230 -0.236 0.000 0.566 123 L N 4.598 125.796 121.223 -0.042 0.000 2.461 123 L HA 0.157 nan 4.340 nan 0.000 0.272 123 L C -1.323 175.527 176.870 -0.033 0.000 1.197 123 L CA -1.101 53.721 54.840 -0.030 0.000 0.836 123 L CB -0.200 41.855 42.059 -0.008 0.000 1.105 123 L HN 0.513 8.728 8.230 -0.026 0.000 0.477 124 P HA 0.301 nan 4.420 nan 0.000 0.275 124 P C -2.353 174.937 177.300 -0.018 0.000 1.228 124 P CA -2.039 61.044 63.100 -0.028 0.000 0.786 124 P CB -0.470 31.215 31.700 -0.025 0.000 0.927 125 P HA 0.028 nan 4.420 nan 0.000 0.274 125 P C 0.585 177.876 177.300 -0.014 0.000 1.231 125 P CA -0.452 62.639 63.100 -0.016 0.000 0.790 125 P CB 0.712 32.401 31.700 -0.018 0.000 0.951 126 A N 1.505 124.318 122.820 -0.012 0.000 1.986 126 A HA -0.312 nan 4.320 nan 0.000 0.220 126 A C -0.105 177.468 177.584 -0.018 0.000 1.171 126 A CA 2.589 54.618 52.037 -0.013 0.000 0.640 126 A CB -0.482 18.510 19.000 -0.013 0.000 0.811 126 A HN 0.403 8.546 8.150 -0.011 0.000 0.451 127 D N -6.096 114.294 120.400 -0.017 0.000 2.358 127 D HA -0.059 nan 4.640 nan 0.000 0.224 127 D C -0.544 175.743 176.300 -0.021 0.000 1.123 127 D CA -0.993 52.995 54.000 -0.019 0.000 0.833 127 D CB -0.741 40.049 40.800 -0.016 0.000 0.946 127 D HN -0.296 8.035 8.370 -0.016 0.030 0.505 128 L N 1.163 122.372 121.223 -0.023 0.000 2.654 128 L HA -0.187 nan 4.340 nan 0.000 0.271 128 L C -0.354 176.498 176.870 -0.031 0.000 1.169 128 L CA 1.106 55.930 54.840 -0.027 0.000 0.947 128 L CB 0.038 42.079 42.059 -0.030 0.000 1.232 128 L HN -0.592 7.461 8.230 -0.022 0.164 0.486 129 Q N 6.767 126.549 119.800 -0.030 0.000 2.674 129 Q HA 0.200 nan 4.340 nan 0.000 0.249 129 Q C -1.368 174.611 176.000 -0.036 0.000 1.011 129 Q CA -0.869 54.913 55.803 -0.035 0.000 0.734 129 Q CB 0.960 29.680 28.738 -0.030 0.000 1.201 129 Q HN 0.306 8.560 8.270 -0.027 0.000 0.498 130 L N 5.260 126.457 121.223 -0.043 0.000 2.331 130 L HA 0.220 nan 4.340 nan 0.000 0.278 130 L C -1.399 175.442 176.870 -0.047 0.000 1.106 130 L CA -2.095 52.721 54.840 -0.040 0.000 0.824 130 L CB -0.341 41.690 42.059 -0.046 0.000 1.142 130 L HN 0.048 8.249 8.230 -0.048 0.000 0.443 131 P HA -0.010 nan 4.420 nan 0.000 0.266 131 P C -1.426 175.841 177.300 -0.055 0.000 1.195 131 P CA -0.525 62.559 63.100 -0.028 0.000 0.768 131 P CB 0.604 32.307 31.700 0.006 0.000 0.838 132 D N 2.094 122.423 120.400 -0.119 0.000 2.472 132 D HA -0.323 nan 4.640 nan 0.000 0.237 132 D C 0.137 176.359 176.300 -0.130 0.000 1.141 132 D CA 1.392 55.197 54.000 -0.325 0.000 0.875 132 D CB -0.002 40.475 40.800 -0.538 0.000 1.192 132 D HN 0.012 8.323 8.370 -0.098 0.000 0.450 133 W N -3.923 117.362 121.300 -0.024 0.000 2.560 133 W HA -0.495 nan 4.660 nan 0.000 0.279 133 W C -0.102 176.407 176.519 -0.016 0.000 1.090 133 W CA 0.164 57.494 57.345 -0.025 0.000 0.535 133 W CB -2.793 26.635 29.460 -0.053 0.000 2.121 133 W HN 0.915 8.720 8.180 -0.450 0.104 1.314 134 T N -3.726 110.912 114.554 0.140 0.000 2.901 134 T HA -0.040 nan 4.350 nan 0.000 0.301 134 T C -0.565 174.185 174.700 0.083 0.000 1.012 134 T CA -0.322 61.830 62.100 0.087 0.000 1.135 134 T CB 0.567 69.454 68.868 0.032 0.000 0.936 134 T HN -0.444 7.785 8.240 0.064 0.050 0.539 135 E N 4.162 124.407 120.200 0.074 0.000 2.129 135 E HA 0.381 nan 4.350 nan 0.000 0.283 135 E C -0.335 176.306 176.600 0.068 0.000 1.080 135 E CA -0.366 56.079 56.400 0.075 0.000 0.867 135 E CB 0.551 30.287 29.700 0.061 0.000 1.056 135 E HN 0.197 8.595 8.360 0.063 0.000 0.404 136 c N 6.155 124.778 118.600 0.038 0.000 2.407 136 c HA 0.763 nan 4.570 nan 0.000 0.366 136 c C -1.217 172.877 174.090 0.007 0.000 1.213 136 c CA -2.001 54.331 56.329 0.005 0.000 2.011 136 c CB 2.965 45.428 42.510 -0.079 0.000 2.306 136 c HN 0.645 8.891 8.230 0.028 0.000 0.527 137 E N -1.542 118.639 120.200 -0.031 0.000 2.299 137 E HA 0.947 nan 4.350 nan 0.000 0.265 137 E C -2.002 174.516 176.600 -0.137 0.000 0.911 137 E CA -1.813 54.495 56.400 -0.153 0.000 0.789 137 E CB 2.593 32.163 29.700 -0.215 0.000 1.246 137 E HN 0.562 8.911 8.360 -0.019 0.000 0.427 138 L N -4.987 116.125 121.223 -0.185 0.000 2.327 138 L HA 0.960 nan 4.340 nan 0.000 0.258 138 L C -1.655 175.071 176.870 -0.240 0.000 1.024 138 L CA -1.735 53.025 54.840 -0.132 0.000 0.825 138 L CB 3.527 45.571 42.059 -0.027 0.000 1.386 138 L HN 0.174 8.247 8.230 -0.261 0.000 0.417 139 S N -1.399 114.166 115.700 -0.226 0.000 2.618 139 S HA 0.824 nan 4.470 nan 0.000 0.277 139 S C -0.547 173.933 174.600 -0.200 0.000 1.138 139 S CA -1.692 56.314 58.200 -0.323 0.000 0.844 139 S CB 3.336 66.170 63.200 -0.610 0.000 1.127 139 S HN -0.194 8.043 8.310 -0.121 0.000 0.474 140 G N -1.509 107.129 108.800 -0.270 0.000 2.340 140 G HA2 0.270 nan 3.960 nan 0.000 0.298 140 G HA3 0.270 nan 3.960 nan 0.000 0.298 140 G C -1.979 172.721 174.900 -0.335 0.000 1.498 140 G CA 0.481 45.440 45.100 -0.236 0.000 0.847 140 G HN 0.309 8.408 8.290 -0.319 0.000 0.594 141 Y N -0.616 119.613 120.300 -0.118 0.000 2.571 141 Y HA 0.165 nan 4.550 nan 0.000 0.275 141 Y C 0.030 175.685 175.900 -0.408 0.000 1.179 141 Y CA -1.610 56.325 58.100 -0.275 0.000 1.242 141 Y CB -0.274 37.862 38.460 -0.538 0.000 1.126 141 Y HN 0.584 8.935 8.280 0.119 0.000 0.524 142 G N -0.326 108.370 108.800 -0.174 0.000 2.611 142 G HA2 0.026 nan 3.960 nan 0.000 0.273 142 G HA3 0.026 nan 3.960 nan 0.000 0.273 142 G C -1.075 173.778 174.900 -0.078 0.000 1.305 142 G CA -0.483 44.449 45.100 -0.280 0.000 1.010 142 G HN -0.673 7.701 8.290 -0.095 -0.141 0.509 143 K N -0.759 119.628 120.400 -0.022 0.000 2.440 143 K HA -0.221 nan 4.320 nan 0.000 0.270 143 K C 0.934 177.633 176.600 0.166 0.000 0.980 143 K CA 1.351 57.692 56.287 0.089 0.000 0.953 143 K CB 0.279 32.857 32.500 0.129 0.000 0.925 143 K HN -0.070 8.126 8.250 -0.089 0.000 0.497 144 H N -0.350 118.750 119.070 0.050 0.000 2.497 144 H HA 0.032 nan 4.556 nan 0.000 0.282 144 H C -0.734 174.594 175.328 0.001 0.000 1.003 144 H CA 1.598 57.649 56.048 0.005 0.000 1.307 144 H CB 1.196 30.966 29.762 0.014 0.000 1.437 144 H HN 0.451 8.734 8.280 0.005 0.000 0.544 145 E N -4.719 115.562 120.200 0.135 0.000 2.308 145 E HA 0.184 nan 4.350 nan 0.000 0.275 145 E C -0.498 176.132 176.600 0.050 0.000 0.890 145 E CA -1.127 55.315 56.400 0.071 0.000 0.754 145 E CB 2.196 31.929 29.700 0.055 0.000 1.207 145 E HN -0.506 7.896 8.360 0.117 0.028 0.426 146 A N 2.533 125.377 122.820 0.039 0.000 2.070 146 A HA -0.201 nan 4.320 nan 0.000 0.220 146 A C 0.597 178.190 177.584 0.015 0.000 1.159 146 A CA 2.770 54.828 52.037 0.035 0.000 0.656 146 A CB -0.442 18.576 19.000 0.030 0.000 0.800 146 A HN 0.651 8.823 8.150 0.036 0.000 0.453 147 L N -7.430 113.795 121.223 0.002 0.000 2.341 147 L HA 0.065 nan 4.340 nan 0.000 0.214 147 L C 0.690 177.524 176.870 -0.060 0.000 1.115 147 L CA 0.147 54.974 54.840 -0.023 0.000 0.820 147 L CB -0.308 41.742 42.059 -0.015 0.000 0.944 147 L HN -0.743 7.425 8.230 0.012 0.069 0.452 148 S N 2.205 117.872 115.700 -0.055 0.000 2.560 148 S HA 0.036 nan 4.470 nan 0.000 0.284 148 S C -0.755 173.700 174.600 -0.241 0.000 1.327 148 S CA -1.548 56.577 58.200 -0.126 0.000 1.055 148 S CB 1.420 64.590 63.200 -0.050 0.000 0.868 148 S HN -0.519 7.608 8.310 -0.015 0.174 0.506 149 P HA 0.247 nan 4.420 nan 0.000 0.261 149 P C -1.258 175.632 177.300 -0.683 0.000 1.268 149 P CA 0.131 62.834 63.100 -0.662 0.000 0.833 149 P CB 0.307 31.472 31.700 -0.892 0.000 1.231 150 F N -1.158 118.752 119.950 -0.066 0.000 2.563 150 F HA 0.217 nan 4.527 nan 0.000 0.316 150 F C -0.713 175.090 175.800 0.005 0.000 1.076 150 F CA -1.729 56.221 58.000 -0.083 0.000 0.921 150 F CB 1.789 40.746 39.000 -0.070 0.000 1.209 150 F HN -0.286 7.750 8.300 -0.332 0.064 0.462 151 Y N 0.367 120.713 120.300 0.076 0.000 2.289 151 Y HA 0.190 nan 4.550 nan 0.000 0.332 151 Y C 0.499 176.337 175.900 -0.105 0.000 1.324 151 Y CA -2.275 55.792 58.100 -0.056 0.000 1.478 151 Y CB 0.759 39.154 38.460 -0.109 0.000 1.378 151 Y HN 0.177 8.582 8.280 0.207 0.000 0.558 152 S N 0.904 116.637 115.700 0.055 0.000 2.499 152 S HA -0.022 nan 4.470 nan 0.000 0.275 152 S C 1.193 175.879 174.600 0.143 0.000 1.257 152 S CA -0.749 57.532 58.200 0.135 0.000 1.050 152 S CB 0.303 63.717 63.200 0.357 0.000 0.937 152 S HN 0.102 8.318 8.310 0.005 0.097 0.490 153 E N 7.006 127.292 120.200 0.142 0.000 2.265 153 E HA -0.251 nan 4.350 nan 0.000 0.196 153 E C -0.402 176.254 176.600 0.093 0.000 0.996 153 E CA 1.987 58.457 56.400 0.117 0.000 0.832 153 E CB 0.268 30.032 29.700 0.108 0.000 0.756 153 E HN 0.596 9.053 8.360 0.161 0.000 0.491 154 R N -3.314 117.196 120.500 0.017 0.000 2.808 154 R HA 0.486 nan 4.340 nan 0.000 0.272 154 R C -1.923 174.389 176.300 0.020 0.000 0.995 154 R CA -1.518 54.471 56.100 -0.184 0.000 0.917 154 R CB 3.169 32.979 30.300 -0.816 0.000 1.217 154 R HN -0.862 7.446 8.270 0.133 0.042 0.471 155 L N 1.240 122.412 121.223 -0.084 0.000 2.525 155 L HA 0.018 nan 4.340 nan 0.000 0.278 155 L C -1.965 174.851 176.870 -0.091 0.000 1.218 155 L CA 1.056 55.695 54.840 -0.334 0.000 0.878 155 L CB 0.567 42.449 42.059 -0.295 0.000 1.127 155 L HN 0.586 8.784 8.230 -0.053 0.000 0.492 156 K N 4.590 124.898 120.400 -0.154 0.000 2.443 156 K HA 0.815 nan 4.320 nan 0.000 0.251 156 K C -2.495 174.015 176.600 -0.151 0.000 0.972 156 K CA -1.556 54.687 56.287 -0.073 0.000 0.833 156 K CB 4.111 36.554 32.500 -0.095 0.000 1.317 156 K HN 0.009 8.071 8.250 -0.312 0.000 0.441 157 E N -0.587 119.550 120.200 -0.106 0.000 2.340 157 E HA 0.883 nan 4.350 nan 0.000 0.273 157 E C -2.562 173.975 176.600 -0.105 0.000 0.891 157 E CA -1.817 54.491 56.400 -0.154 0.000 0.757 157 E CB 4.456 34.151 29.700 -0.009 0.000 1.231 157 E HN 0.523 8.842 8.360 -0.068 0.000 0.439 158 A N 0.183 122.906 122.820 -0.162 0.000 2.524 158 A HA 0.788 nan 4.320 nan 0.000 0.286 158 A C -2.181 175.250 177.584 -0.255 0.000 1.203 158 A CA -1.307 50.745 52.037 0.025 0.000 0.736 158 A CB 3.841 22.892 19.000 0.085 0.000 1.322 158 A HN 0.911 8.915 8.150 -0.243 0.000 0.424 159 H N -2.448 116.704 119.070 0.136 0.000 2.840 159 H HA 0.709 nan 4.556 nan 0.000 0.340 159 H C -1.309 173.981 175.328 -0.063 0.000 1.004 159 H CA -0.462 55.567 56.048 -0.032 0.000 1.288 159 H CB 2.910 32.602 29.762 -0.116 0.000 1.607 159 H HN -0.240 8.267 8.280 0.378 0.000 0.522 160 V N -1.470 118.478 119.914 0.057 0.000 2.960 160 V HA 0.652 nan 4.120 nan 0.000 0.315 160 V C -1.617 174.528 176.094 0.086 0.000 1.087 160 V CA -3.482 58.855 62.300 0.062 0.000 0.982 160 V CB 3.258 35.094 31.823 0.023 0.000 1.039 160 V HN 0.902 9.109 8.190 0.029 0.000 0.437 161 R N 0.245 120.856 120.500 0.186 0.000 2.312 161 R HA 0.590 nan 4.340 nan 0.000 0.311 161 R C -0.065 176.418 176.300 0.306 0.000 1.004 161 R CA -1.871 54.396 56.100 0.278 0.000 0.902 161 R CB 1.234 31.785 30.300 0.418 0.000 1.073 161 R HN -0.323 8.087 8.270 0.233 0.000 0.457 162 L N 3.888 125.201 121.223 0.149 0.000 2.462 162 L HA -0.031 nan 4.340 nan 0.000 0.272 162 L C -0.534 176.286 176.870 -0.083 0.000 1.166 162 L CA 0.474 55.324 54.840 0.016 0.000 0.880 162 L CB -0.346 41.667 42.059 -0.077 0.000 1.142 162 L HN 0.330 8.632 8.230 0.120 0.000 0.473 163 Y N 6.160 126.234 120.300 -0.375 0.000 2.299 163 Y HA 0.065 nan 4.550 nan 0.000 0.326 163 Y C -1.409 174.126 175.900 -0.609 0.000 1.164 163 Y CA -2.311 55.416 58.100 -0.622 0.000 1.234 163 Y CB -0.846 37.427 38.460 -0.311 0.000 1.219 163 Y HN 0.483 8.821 8.280 0.097 0.000 0.497 164 P HA -0.008 nan 4.420 nan 0.000 0.267 164 P C -0.231 176.931 177.300 -0.229 0.000 1.200 164 P CA -0.031 62.795 63.100 -0.458 0.000 0.772 164 P CB 0.622 32.045 31.700 -0.461 0.000 0.855 165 S N 2.230 117.837 115.700 -0.155 0.000 2.369 165 S HA -0.455 nan 4.470 nan 0.000 0.225 165 S C 2.284 176.848 174.600 -0.060 0.000 1.043 165 S CA 3.784 61.934 58.200 -0.085 0.000 1.074 165 S CB -0.171 62.991 63.200 -0.063 0.000 0.962 165 S HN 0.543 8.754 8.310 -0.165 0.000 0.433 166 S N 1.221 116.885 115.700 -0.060 0.000 2.380 166 S HA -0.316 nan 4.470 nan 0.000 0.229 166 S C 1.737 176.309 174.600 -0.047 0.000 1.043 166 S CA 2.856 61.041 58.200 -0.026 0.000 1.038 166 S CB -0.578 62.611 63.200 -0.018 0.000 0.872 166 S HN 0.206 8.471 8.310 -0.074 0.000 0.456 167 R N -0.413 119.997 120.500 -0.151 0.000 2.316 167 R HA -0.025 nan 4.340 nan 0.000 0.202 167 R C 0.647 176.831 176.300 -0.193 0.000 1.029 167 R CA 0.852 56.742 56.100 -0.350 0.000 1.018 167 R CB -0.021 30.079 30.300 -0.333 0.000 0.888 167 R HN -0.674 7.490 8.270 -0.154 0.014 0.471 168 c N 1.117 119.697 118.600 -0.033 0.000 2.138 168 c HA 0.117 nan 4.570 nan 0.000 0.398 168 c C -0.091 174.047 174.090 0.079 0.000 1.029 168 c CA -0.399 55.948 56.329 0.030 0.000 1.426 168 c CB -2.779 39.733 42.510 0.005 0.000 1.652 168 c HN 0.044 8.068 8.230 -0.044 0.180 0.486 169 Q N 2.425 122.253 119.800 0.047 0.000 1.878 169 Q HA -0.511 nan 4.340 nan 0.000 0.169 169 Q C 1.434 177.383 176.000 -0.085 0.000 2.892 169 Q CA 2.828 58.597 55.803 -0.057 0.000 0.390 169 Q CB -2.032 26.613 28.738 -0.155 0.000 0.392 169 Q HN 0.510 8.819 8.270 0.064 0.000 0.434 170 H N -1.905 117.207 119.070 0.070 0.000 2.559 170 H HA 0.005 nan 4.556 nan 0.000 0.273 170 H C -0.892 174.485 175.328 0.083 0.000 1.000 170 H CA 0.614 56.712 56.048 0.082 0.000 1.195 170 H CB -0.064 29.760 29.762 0.103 0.000 1.368 170 H HN 0.259 8.649 8.280 0.183 0.000 0.592 171 L N -1.197 120.132 121.223 0.177 0.000 2.892 171 L HA 0.249 nan 4.340 nan 0.000 0.251 171 L C -1.115 175.838 176.870 0.140 0.000 1.339 171 L CA -0.860 54.076 54.840 0.161 0.000 0.900 171 L CB 0.172 42.345 42.059 0.189 0.000 1.246 171 L HN -0.554 7.579 8.230 0.162 0.195 0.524 172 L N -0.619 120.658 121.223 0.091 0.000 3.905 172 L HA -0.621 nan 4.340 nan 0.000 0.437 172 L C -0.571 176.323 176.870 0.041 0.000 1.152 172 L CA 0.694 55.568 54.840 0.057 0.000 0.935 172 L CB -3.093 39.000 42.059 0.056 0.000 1.841 172 L HN 0.578 8.859 8.230 0.086 0.000 0.998 173 N N -5.619 113.108 118.700 0.045 0.000 2.850 173 N HA -0.395 nan 4.740 nan 0.000 0.249 173 N C -1.003 174.519 175.510 0.021 0.000 1.060 173 N CA 1.456 54.522 53.050 0.027 0.000 0.825 173 N CB -0.281 38.208 38.487 0.003 0.000 1.132 173 N HN -0.134 8.244 8.380 0.058 0.037 0.564 174 R N -1.843 118.689 120.500 0.053 0.000 2.500 174 R HA 0.217 nan 4.340 nan 0.000 0.275 174 R C 0.253 176.588 176.300 0.057 0.000 1.051 174 R CA -1.405 54.695 56.100 -0.001 0.000 1.088 174 R CB 0.676 30.962 30.300 -0.025 0.000 1.063 174 R HN -0.089 8.099 8.270 0.103 0.144 0.511 175 T N 1.907 116.451 114.554 -0.016 0.000 2.751 175 T HA 0.002 nan 4.350 nan 0.000 0.290 175 T C -0.389 174.411 174.700 0.167 0.000 0.919 175 T CA 0.518 62.644 62.100 0.043 0.000 1.136 175 T CB -0.254 68.605 68.868 -0.015 0.000 0.875 175 T HN 0.153 8.324 8.240 -0.115 0.000 0.532 176 V N 7.699 127.728 119.914 0.192 0.000 2.347 176 V HA 0.209 nan 4.120 nan 0.000 0.280 176 V C -0.059 176.123 176.094 0.147 0.000 1.021 176 V CA -1.036 61.402 62.300 0.230 0.000 0.847 176 V CB 0.533 32.468 31.823 0.187 0.000 0.990 176 V HN 0.291 8.567 8.190 0.144 0.000 0.444 177 T N 3.575 118.219 114.554 0.149 0.000 2.910 177 T HA 0.348 nan 4.350 nan 0.000 0.279 177 T C 0.396 175.147 174.700 0.084 0.000 0.989 177 T CA -1.828 60.333 62.100 0.103 0.000 0.968 177 T CB 2.212 71.141 68.868 0.102 0.000 1.135 177 T HN -0.258 8.101 8.240 0.199 0.000 0.562 178 D N -0.213 120.221 120.400 0.056 0.000 2.378 178 D HA -0.060 nan 4.640 nan 0.000 0.227 178 D C 0.632 176.950 176.300 0.030 0.000 1.012 178 D CA 2.180 56.200 54.000 0.033 0.000 0.905 178 D CB -0.602 40.205 40.800 0.012 0.000 0.895 178 D HN 0.322 8.722 8.370 0.050 0.000 0.532 179 N N -1.262 117.479 118.700 0.069 0.000 2.203 179 N HA 0.179 nan 4.740 nan 0.000 0.207 179 N C -1.414 174.185 175.510 0.149 0.000 1.130 179 N CA -0.522 52.589 53.050 0.101 0.000 0.861 179 N CB 1.370 39.959 38.487 0.170 0.000 1.005 179 N HN -0.589 7.757 8.380 0.091 0.088 0.507 180 M N -0.875 118.796 119.600 0.117 0.000 2.598 180 M HA 0.532 nan 4.480 nan 0.000 0.317 180 M C -1.988 174.347 176.300 0.058 0.000 1.201 180 M CA 0.035 55.399 55.300 0.108 0.000 0.971 180 M CB 2.885 35.562 32.600 0.128 0.000 1.657 180 M HN -0.500 7.776 8.290 0.096 0.071 0.470 181 L N -1.405 119.849 121.223 0.051 0.000 2.370 181 L HA 0.468 nan 4.340 nan 0.000 0.266 181 L C -2.153 174.730 176.870 0.021 0.000 1.002 181 L CA -1.550 53.309 54.840 0.032 0.000 0.818 181 L CB 4.639 46.729 42.059 0.051 0.000 1.325 181 L HN 0.454 8.636 8.230 0.058 0.082 0.418 182 c N 4.631 123.204 118.600 -0.045 0.000 2.408 182 c HA 0.884 nan 4.570 nan 0.000 0.321 182 c C -1.992 171.949 174.090 -0.249 0.000 1.245 182 c CA -1.179 55.058 56.329 -0.153 0.000 1.523 182 c CB 1.865 44.264 42.510 -0.185 0.000 2.178 182 c HN 0.755 8.956 8.230 -0.048 0.000 0.488 183 A N 4.365 126.988 122.820 -0.327 0.000 2.547 183 A HA 0.910 nan 4.320 nan 0.000 0.297 183 A C -2.566 174.826 177.584 -0.319 0.000 1.056 183 A CA -0.905 50.947 52.037 -0.309 0.000 0.688 183 A CB 3.401 22.231 19.000 -0.283 0.000 1.282 183 A HN 0.876 8.924 8.150 -0.171 0.000 0.400 184 G N 0.895 109.595 108.800 -0.166 0.000 2.702 184 G HA2 0.303 nan 3.960 nan 0.000 0.296 184 G HA3 0.303 nan 3.960 nan 0.000 0.296 184 G C -1.667 173.375 174.900 0.237 0.000 1.463 184 G CA 0.329 45.430 45.100 0.002 0.000 0.890 184 G HN -0.171 8.182 8.290 0.105 0.000 0.534 185 D N 2.216 122.719 120.400 0.172 0.000 1.293 185 D HA -0.326 nan 4.640 nan 0.000 0.323 185 D C 0.493 176.899 176.300 0.177 0.000 1.325 185 D CA 0.943 55.036 54.000 0.155 0.000 1.085 185 D CB 0.623 41.518 40.800 0.158 0.000 2.070 185 D HN -0.177 8.276 8.370 0.139 0.000 0.654 186 N N -0.969 117.705 118.700 -0.043 0.000 1.862 186 N HA -0.328 nan 4.740 nan 0.000 0.319 186 N C 0.292 175.787 175.510 -0.025 0.000 1.216 186 N CA 0.922 53.944 53.050 -0.047 0.000 0.806 186 N CB 0.172 38.603 38.487 -0.094 0.000 1.023 186 N HN 0.191 8.541 8.380 -0.051 0.000 0.495 187 L N 1.835 123.072 121.223 0.024 0.000 2.416 187 L HA -0.071 nan 4.340 nan 0.000 0.272 187 L C 0.133 177.053 176.870 0.085 0.000 1.161 187 L CA -0.625 54.275 54.840 0.100 0.000 0.845 187 L CB 0.573 42.685 42.059 0.088 0.000 1.119 187 L HN 0.310 8.550 8.230 0.017 0.000 0.464 188 H N 1.882 120.966 119.070 0.025 0.000 2.732 188 H HA -0.085 nan 4.556 nan 0.000 0.351 188 H C -1.090 174.252 175.328 0.023 0.000 1.090 188 H CA 0.959 57.019 56.048 0.020 0.000 1.431 188 H CB 1.092 30.880 29.762 0.043 0.000 1.447 188 H HN -0.016 8.862 8.280 0.456 -0.325 0.582 189 D N 0.243 120.698 120.400 0.091 0.000 2.766 189 D HA 0.136 nan 4.640 nan 0.000 0.244 189 D C -2.674 173.646 176.300 0.034 0.000 1.198 189 D CA -0.019 54.021 54.000 0.067 0.000 0.739 189 D CB 3.484 44.310 40.800 0.043 0.000 1.379 189 D HN -0.080 8.308 8.370 0.031 0.000 0.437 190 A N 0.295 123.139 122.820 0.040 0.000 2.296 190 A HA 0.560 nan 4.320 nan 0.000 0.264 190 A C -1.850 175.732 177.584 -0.003 0.000 1.097 190 A CA -0.738 51.308 52.037 0.014 0.000 0.811 190 A CB 1.479 20.481 19.000 0.003 0.000 1.072 190 A HN 0.381 8.572 8.150 0.068 0.000 0.495 191 c N -2.852 115.749 118.600 0.000 0.000 3.314 191 c HA 0.299 nan 4.570 nan 0.000 0.344 191 c C -1.349 172.753 174.090 0.020 0.000 1.461 191 c CA -0.973 55.366 56.329 0.016 0.000 1.249 191 c CB 3.829 46.358 42.510 0.033 0.000 1.632 191 c HN 0.055 8.520 8.230 -0.003 -0.237 0.452 192 Q N 1.693 121.522 119.800 0.048 0.000 2.264 192 Q HA -0.343 nan 4.340 nan 0.000 0.296 192 Q C 0.579 176.565 176.000 -0.024 0.000 1.103 192 Q CA 2.214 58.062 55.803 0.074 0.000 0.967 192 Q CB -0.790 28.029 28.738 0.135 0.000 1.090 192 Q HN 0.805 9.108 8.270 0.055 0.000 0.379 193 G N 4.795 113.554 108.800 -0.068 0.000 2.336 193 G HA2 -0.330 nan 3.960 nan 0.000 0.194 193 G HA3 -0.330 nan 3.960 nan 0.000 0.194 193 G C -0.072 174.806 174.900 -0.037 0.000 0.999 193 G CA 0.280 45.214 45.100 -0.277 0.000 0.669 193 G HN 0.727 9.037 8.290 0.033 0.000 0.482 194 D N 1.395 121.786 120.400 -0.014 0.000 2.333 194 D HA 0.049 nan 4.640 nan 0.000 0.208 194 D C 0.258 176.581 176.300 0.038 0.000 0.984 194 D CA 1.276 55.290 54.000 0.024 0.000 0.873 194 D CB 0.525 41.326 40.800 0.002 0.000 0.935 194 D HN 0.262 8.553 8.370 -0.022 0.065 0.521 195 S N -0.412 115.315 115.700 0.044 0.000 2.573 195 S HA -0.477 nan 4.470 nan 0.000 0.297 195 S C 0.861 175.417 174.600 -0.072 0.000 1.280 195 S CA 2.464 60.684 58.200 0.032 0.000 1.061 195 S CB 0.121 63.425 63.200 0.173 0.000 0.812 195 S HN -0.356 7.953 8.310 0.060 0.037 0.500 196 G N 4.507 113.249 108.800 -0.098 0.000 2.225 196 G HA2 -0.420 nan 3.960 nan 0.000 0.254 196 G HA3 -0.420 nan 3.960 nan 0.000 0.254 196 G C -0.241 174.663 174.900 0.007 0.000 0.988 196 G CA -0.003 45.041 45.100 -0.094 0.000 0.625 196 G HN 0.500 8.747 8.290 -0.072 0.000 0.527 197 G N 1.966 110.789 108.800 0.038 0.000 2.634 197 G HA2 0.116 nan 3.960 nan 0.000 0.255 197 G HA3 0.116 nan 3.960 nan 0.000 0.255 197 G C -2.568 172.388 174.900 0.094 0.000 1.205 197 G CA -1.837 43.311 45.100 0.079 0.000 0.884 197 G HN -0.158 8.056 8.290 0.026 0.093 0.549 198 P HA 0.420 nan 4.420 nan 0.000 0.286 198 P C -2.172 175.157 177.300 0.048 0.000 1.261 198 P CA -0.915 62.232 63.100 0.079 0.000 0.821 198 P CB 1.430 33.185 31.700 0.092 0.000 1.013 199 L N 3.493 124.716 121.223 -0.001 0.000 2.324 199 L HA 0.636 nan 4.340 nan 0.000 0.274 199 L C -2.254 174.536 176.870 -0.133 0.000 1.012 199 L CA -0.998 53.772 54.840 -0.116 0.000 0.859 199 L CB 1.242 43.109 42.059 -0.320 0.000 1.224 199 L HN -0.008 8.228 8.230 0.010 0.000 0.429 200 V N 1.862 121.708 119.914 -0.113 0.000 2.667 200 V HA 0.851 nan 4.120 nan 0.000 0.308 200 V C -1.575 174.462 176.094 -0.095 0.000 1.048 200 V CA -3.333 58.883 62.300 -0.141 0.000 0.928 200 V CB 2.632 34.316 31.823 -0.232 0.000 1.004 200 V HN 0.879 9.020 8.190 -0.082 0.000 0.444 201 c N 3.391 121.930 118.600 -0.102 0.000 2.719 201 c HA 0.550 nan 4.570 nan 0.000 0.327 201 c C -1.528 172.530 174.090 -0.053 0.000 1.238 201 c CA -1.501 54.793 56.329 -0.058 0.000 1.727 201 c CB 3.546 46.020 42.510 -0.061 0.000 2.256 201 c HN 0.825 8.976 8.230 -0.132 0.000 0.489 202 L N 0.604 121.816 121.223 -0.018 0.000 2.281 202 L HA 0.459 nan 4.340 nan 0.000 0.285 202 L C -1.332 175.525 176.870 -0.021 0.000 1.074 202 L CA -0.028 54.804 54.840 -0.012 0.000 0.817 202 L CB 0.042 42.109 42.059 0.015 0.000 1.168 202 L HN 0.276 8.505 8.230 -0.002 0.000 0.434 203 N N 7.187 125.869 118.700 -0.030 0.000 2.352 203 N HA 0.170 nan 4.740 nan 0.000 0.291 203 N C -0.948 174.550 175.510 -0.020 0.000 1.040 203 N CA -0.198 52.836 53.050 -0.027 0.000 0.864 203 N CB 2.423 40.887 38.487 -0.038 0.000 1.440 203 N HN 0.873 9.125 8.380 -0.038 0.105 0.483 204 D N 5.720 126.113 120.400 -0.012 0.000 2.692 204 D HA -0.358 nan 4.640 nan 0.000 0.233 204 D C 0.019 176.319 176.300 -0.002 0.000 1.172 204 D CA 1.403 55.400 54.000 -0.006 0.000 0.636 204 D CB -1.265 39.530 40.800 -0.008 0.000 1.028 204 D HN 0.677 9.040 8.370 -0.011 0.000 0.419 205 G N -5.431 103.370 108.800 0.003 0.000 2.245 205 G HA2 -0.399 nan 3.960 nan 0.000 0.264 205 G HA3 -0.399 nan 3.960 nan 0.000 0.264 205 G C -0.910 173.999 174.900 0.015 0.000 0.985 205 G CA 0.122 45.229 45.100 0.011 0.000 0.625 205 G HN 0.108 8.392 8.290 0.001 0.007 0.536 206 R N -0.091 120.409 120.500 0.000 0.000 2.778 206 R HA 0.336 nan 4.340 nan 0.000 0.277 206 R C -1.037 175.235 176.300 -0.047 0.000 0.977 206 R CA -2.114 53.983 56.100 -0.006 0.000 0.950 206 R CB 2.376 32.670 30.300 -0.010 0.000 1.165 206 R HN 0.057 8.143 8.270 -0.009 0.179 0.474 207 M N 1.622 121.172 119.600 -0.084 0.000 2.251 207 M HA 0.190 nan 4.480 nan 0.000 0.346 207 M C -0.438 175.687 176.300 -0.292 0.000 1.499 207 M CA -1.372 53.808 55.300 -0.200 0.000 1.128 207 M CB -1.038 31.365 32.600 -0.328 0.000 1.809 207 M HN 0.423 8.689 8.290 -0.039 0.000 0.464 208 T N 6.169 120.597 114.554 -0.209 0.000 2.824 208 T HA 0.592 nan 4.350 nan 0.000 0.280 208 T C -1.571 173.007 174.700 -0.202 0.000 0.995 208 T CA -0.500 61.489 62.100 -0.185 0.000 1.009 208 T CB 1.628 70.431 68.868 -0.108 0.000 0.955 208 T HN 1.068 9.109 8.240 -0.158 0.104 0.452 209 L N 6.048 127.156 121.223 -0.191 0.000 2.416 209 L HA 0.137 nan 4.340 nan 0.000 0.272 209 L C -1.191 175.623 176.870 -0.092 0.000 1.161 209 L CA 0.870 55.618 54.840 -0.153 0.000 0.845 209 L CB 0.843 42.836 42.059 -0.111 0.000 1.119 209 L HN 0.181 8.305 8.230 -0.177 0.000 0.464 210 V N 5.325 125.187 119.914 -0.087 0.000 3.219 210 V HA 0.412 nan 4.120 nan 0.000 0.240 210 V C -1.081 174.992 176.094 -0.034 0.000 1.222 210 V CA 0.478 62.736 62.300 -0.069 0.000 1.181 210 V CB 2.448 34.209 31.823 -0.104 0.000 0.941 210 V HN 0.820 8.949 8.190 -0.102 0.000 0.471 211 G N -3.463 105.321 108.800 -0.026 0.000 2.677 211 G HA2 0.633 nan 3.960 nan 0.000 0.291 211 G HA3 0.633 nan 3.960 nan 0.000 0.291 211 G C -3.452 171.527 174.900 0.132 0.000 1.435 211 G CA -0.261 44.877 45.100 0.064 0.000 0.826 211 G HN -0.602 7.654 8.290 -0.057 0.000 0.491 212 I N 0.044 120.716 120.570 0.169 0.000 2.378 212 I HA 0.456 nan 4.170 nan 0.000 0.291 212 I C -0.023 176.178 176.117 0.141 0.000 0.992 212 I CA -1.392 59.985 61.300 0.128 0.000 1.154 212 I CB 2.149 40.169 38.000 0.032 0.000 1.315 212 I HN -0.430 7.950 8.210 0.161 -0.073 0.448 213 I N 7.693 128.335 120.570 0.120 0.000 2.872 213 I HA -0.424 nan 4.170 nan 0.000 0.287 213 I C -0.546 175.523 176.117 -0.081 0.000 1.197 213 I CA 2.153 63.383 61.300 -0.118 0.000 1.390 213 I CB -1.629 36.352 38.000 -0.031 0.000 1.400 213 I HN 0.472 8.768 8.210 0.144 0.000 0.544 214 S N 8.498 124.107 115.700 -0.152 0.000 2.559 214 S HA 0.342 nan 4.470 nan 0.000 0.212 214 S C -1.628 173.210 174.600 0.396 0.000 0.994 214 S CA 1.597 59.907 58.200 0.184 0.000 0.903 214 S CB 2.237 65.566 63.200 0.215 0.000 0.861 214 S HN 0.202 8.232 8.310 -0.466 0.000 0.601 215 W N -1.967 119.333 121.300 0.000 0.000 2.874 215 W HA 0.335 nan 4.660 nan 0.000 0.403 215 W C -2.748 173.691 176.519 -0.132 0.000 1.144 215 W CA -0.230 57.090 57.345 -0.042 0.000 1.175 215 W CB 1.810 31.228 29.460 -0.071 0.000 1.483 215 W HN -0.594 7.359 8.180 -0.378 0.000 0.591 216 G N -1.835 107.118 108.800 0.255 0.000 2.322 216 G HA2 0.196 nan 3.960 nan 0.000 0.295 216 G HA3 0.196 nan 3.960 nan 0.000 0.295 216 G C -1.620 173.413 174.900 0.221 0.000 1.369 216 G CA -0.366 44.746 45.100 0.020 0.000 0.821 216 G HN -0.258 8.329 8.290 0.495 0.000 0.536 220 c N 1.150 119.762 118.600 0.020 0.000 3.235 220 c HA 0.207 nan 4.570 nan 0.000 0.198 220 c C -1.362 172.740 174.090 0.019 0.000 1.527 220 c CA -1.426 54.912 56.329 0.016 0.000 1.167 220 c CB -1.029 41.494 42.510 0.022 0.000 1.938 220 c HN 0.157 8.400 8.230 0.022 0.000 0.593 221 Q N 0.246 120.068 119.800 0.036 0.000 2.913 221 Q HA 0.046 nan 4.340 nan 0.000 0.213 221 Q C -1.913 174.120 176.000 0.055 0.000 0.981 221 Q CA 0.276 56.103 55.803 0.040 0.000 1.133 221 Q CB 2.986 31.746 28.738 0.036 0.000 1.839 221 Q HN -0.016 8.273 8.270 0.031 0.000 0.540 222 K N 7.991 128.424 120.400 0.055 0.000 2.405 222 K HA -0.258 nan 4.320 nan 0.000 0.276 222 K C -0.888 175.762 176.600 0.083 0.000 1.099 222 K CA 2.021 58.347 56.287 0.065 0.000 1.120 222 K CB -0.153 32.377 32.500 0.050 0.000 0.877 222 K HN 0.553 8.830 8.250 0.046 0.000 0.472 223 D N -2.394 118.074 120.400 0.114 0.000 3.006 223 D HA -0.320 nan 4.640 nan 0.000 0.205 223 D C -1.146 175.259 176.300 0.174 0.000 1.075 223 D CA 0.738 54.830 54.000 0.153 0.000 1.000 223 D CB -1.486 39.389 40.800 0.125 0.000 1.097 223 D HN 0.184 8.626 8.370 0.120 0.000 0.426 224 V N 1.398 121.387 119.914 0.124 0.000 2.334 224 V HA 0.413 nan 4.120 nan 0.000 0.281 224 V C -2.114 173.984 176.094 0.007 0.000 1.016 224 V CA -3.030 59.319 62.300 0.081 0.000 0.832 224 V CB 0.489 32.344 31.823 0.053 0.000 0.999 224 V HN -0.356 7.846 8.190 0.104 0.051 0.439 225 P HA 0.387 nan 4.420 nan 0.000 0.279 225 P C -1.298 175.831 177.300 -0.285 0.000 1.276 225 P CA -1.307 61.588 63.100 -0.342 0.000 0.801 225 P CB 1.554 32.746 31.700 -0.847 0.000 1.127 226 G N -1.896 106.746 108.800 -0.263 0.000 2.389 226 G HA2 0.304 nan 3.960 nan 0.000 0.328 226 G HA3 0.304 nan 3.960 nan 0.000 0.328 226 G C -1.345 173.317 174.900 -0.397 0.000 1.133 226 G CA -1.078 43.837 45.100 -0.307 0.000 0.891 226 G HN 0.215 8.247 8.290 -0.241 0.113 0.485 227 V N 2.957 122.413 119.914 -0.763 0.000 2.481 227 V HA 0.640 nan 4.120 nan 0.000 0.286 227 V C -1.109 174.566 176.094 -0.698 0.000 1.042 227 V CA -0.979 60.890 62.300 -0.717 0.000 0.928 227 V CB 0.403 31.455 31.823 -1.286 0.000 0.986 227 V HN 0.366 8.013 8.190 -0.906 0.000 0.462 228 Y N 4.194 124.371 120.300 -0.205 0.000 2.512 228 Y HA 0.386 nan 4.550 nan 0.000 0.348 228 Y C -0.433 175.454 175.900 -0.022 0.000 0.990 228 Y CA -2.265 55.782 58.100 -0.090 0.000 1.033 228 Y CB 3.951 42.360 38.460 -0.085 0.000 1.259 228 Y HN 0.916 9.111 8.280 0.046 0.112 0.461 229 T N 4.176 118.817 114.554 0.145 0.000 2.901 229 T HA -0.018 nan 4.350 nan 0.000 0.301 229 T C -0.228 174.570 174.700 0.164 0.000 1.012 229 T CA 0.678 62.859 62.100 0.135 0.000 1.135 229 T CB -0.111 68.773 68.868 0.026 0.000 0.936 229 T HN 0.349 8.664 8.240 0.125 0.000 0.539 230 K N 6.823 127.342 120.400 0.199 0.000 2.278 230 K HA -0.033 nan 4.320 nan 0.000 0.289 230 K C 1.029 177.761 176.600 0.219 0.000 1.080 230 K CA 0.163 56.538 56.287 0.146 0.000 0.934 230 K CB -0.226 32.319 32.500 0.075 0.000 1.093 230 K HN 0.420 8.703 8.250 0.229 0.105 0.459 231 V N 4.101 124.111 119.914 0.160 0.000 2.490 231 V HA -0.392 nan 4.120 nan 0.000 0.250 231 V C 2.079 178.263 176.094 0.150 0.000 1.061 231 V CA 3.805 66.215 62.300 0.184 0.000 1.064 231 V CB -0.928 30.955 31.823 0.100 0.000 0.670 231 V HN -0.140 8.113 8.190 0.105 0.000 0.461 232 T N -2.623 111.971 114.554 0.067 0.000 2.788 232 T HA -0.331 nan 4.350 nan 0.000 0.268 232 T C 2.078 176.764 174.700 -0.023 0.000 1.044 232 T CA 3.597 65.709 62.100 0.020 0.000 1.139 232 T CB -0.663 68.200 68.868 -0.008 0.000 0.867 232 T HN 0.431 8.683 8.240 0.054 0.020 0.454 233 N N 1.567 120.210 118.700 -0.096 0.000 2.453 233 N HA -0.182 nan 4.740 nan 0.000 0.183 233 N C 0.449 175.658 175.510 -0.500 0.000 1.041 233 N CA 2.276 55.127 53.050 -0.331 0.000 0.900 233 N CB -0.029 38.151 38.487 -0.513 0.000 0.961 233 N HN -0.276 7.993 8.380 -0.041 0.086 0.443 234 Y N -4.273 116.065 120.300 0.063 0.000 2.612 234 Y HA 0.162 nan 4.550 nan 0.000 0.250 234 Y C 0.018 176.032 175.900 0.189 0.000 1.175 234 Y CA -1.127 57.063 58.100 0.151 0.000 1.205 234 Y CB -0.040 38.494 38.460 0.123 0.000 1.201 234 Y HN -0.426 7.740 8.280 0.112 0.181 0.532 235 L N 1.039 122.369 121.223 0.179 0.000 2.042 235 L HA -0.536 nan 4.340 nan 0.000 0.210 235 L C 1.325 178.256 176.870 0.102 0.000 1.076 235 L CA 3.863 58.773 54.840 0.116 0.000 0.749 235 L CB -0.668 41.421 42.059 0.050 0.000 0.893 235 L HN -0.692 7.489 8.230 0.104 0.111 0.432 236 D N -2.479 117.984 120.400 0.105 0.000 2.092 236 D HA -0.372 nan 4.640 nan 0.000 0.193 236 D C 1.747 178.119 176.300 0.121 0.000 0.994 236 D CA 2.913 56.963 54.000 0.084 0.000 0.828 236 D CB -1.019 39.829 40.800 0.079 0.000 0.963 236 D HN 0.107 8.526 8.370 0.092 0.006 0.450 237 W N 1.821 123.169 121.300 0.081 0.000 2.335 237 W HA -0.367 nan 4.660 nan 0.000 0.311 237 W C 1.731 178.272 176.519 0.037 0.000 1.213 237 W CA 3.226 60.641 57.345 0.116 0.000 1.274 237 W CB 0.116 29.764 29.460 0.313 0.000 1.148 237 W HN -0.528 7.840 8.180 0.418 0.063 0.498 238 I N -1.075 119.558 120.570 0.105 0.000 2.091 238 I HA -0.754 nan 4.170 nan 0.000 0.239 238 I C 2.217 178.119 176.117 -0.359 0.000 1.061 238 I CA 4.163 65.363 61.300 -0.167 0.000 1.317 238 I CB -0.397 37.633 38.000 0.051 0.000 1.031 238 I HN 0.383 8.834 8.210 0.401 0.000 0.401 239 R N -1.932 118.442 120.500 -0.209 0.000 2.103 239 R HA -0.335 nan 4.340 nan 0.000 0.242 239 R C 2.658 178.784 176.300 -0.291 0.000 1.142 239 R CA 2.730 58.695 56.100 -0.226 0.000 0.960 239 R CB -0.723 29.503 30.300 -0.124 0.000 0.858 239 R HN -0.366 7.846 8.270 -0.097 0.000 0.439 240 D N -1.623 118.601 120.400 -0.292 0.000 2.144 240 D HA -0.121 nan 4.640 nan 0.000 0.200 240 D C 1.108 177.160 176.300 -0.412 0.000 0.978 240 D CA 2.879 56.703 54.000 -0.293 0.000 0.833 240 D CB -0.067 40.606 40.800 -0.212 0.000 0.961 240 D HN -0.201 8.018 8.370 -0.241 0.007 0.470 241 N N -1.925 116.376 118.700 -0.665 0.000 2.412 241 N HA -0.043 nan 4.740 nan 0.000 0.184 241 N C 0.943 176.018 175.510 -0.724 0.000 1.101 241 N CA 0.789 53.418 53.050 -0.701 0.000 0.881 241 N CB 0.753 38.599 38.487 -1.068 0.000 0.969 241 N HN -0.182 7.722 8.380 -0.794 0.000 0.459 242 M N 1.318 120.410 119.600 -0.847 0.000 3.442 242 M HA -0.114 nan 4.480 nan 0.000 0.232 242 M C -1.178 174.801 176.300 -0.535 0.000 1.508 242 M CA 0.431 54.988 55.300 -1.238 0.000 1.647 242 M CB -1.243 30.648 32.600 -1.181 0.000 1.126 242 M HN -0.882 6.935 8.290 -0.713 0.045 0.557 243 R N 1.788 122.165 120.500 -0.205 0.000 2.346 243 R HA 0.440 nan 4.340 nan 0.000 0.311 243 R C -2.055 174.420 176.300 0.291 0.000 0.983 243 R CA -3.926 52.197 56.100 0.038 0.000 0.880 243 R CB -0.933 29.364 30.300 -0.005 0.000 1.100 243 R HN -0.153 7.926 8.270 -0.240 0.048 0.453 244 P HA 0.000 nan 4.420 nan 0.000 0.216 244 P CA 0.000 63.209 63.100 0.182 0.000 0.800 244 P CB 0.000 31.765 31.700 0.109 0.000 0.726