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 2v41_1_G DATA FIRST_RESID 2 DATA SEQUENCE GITLGEVFPN FEADSTIGKL KFHDWLGNSW GVLFSHPRDF TPVSTTELGR DATA SEQUENCE VIQLEGDFKK RGVKLIALSC DNVADHKEWS EDVKCLSGVK GDMPYPIIAD DATA SEQUENCE ETRELAVKLG MVDPDERTST GMPLTCRAVF IIGPDKKLKL SILYPATTGR DATA SEQUENCE NFSEILRVID SLQLTAQKKV ATPADWQPGD RCMVVPGVSA EEAKTLFPNM DATA SEQUENCE EVKAVPSGKG YLRYTPQPKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.891 174.900 -0.014 0.000 0.946 2 G CA 0.000 45.105 45.100 0.008 0.000 0.502 3 I N 1.221 121.803 120.570 0.020 0.000 2.447 3 I HA 0.644 4.813 4.170 -0.001 0.000 0.287 3 I C 0.469 176.644 176.117 0.097 0.000 1.023 3 I CA -0.549 60.755 61.300 0.007 0.000 1.083 3 I CB 1.907 39.830 38.000 -0.128 0.000 1.245 3 I HN 0.827 nan 8.210 nan 0.000 0.434 4 T N 4.944 119.544 114.554 0.076 0.000 2.847 4 T HA 0.506 4.856 4.350 -0.001 0.000 0.279 4 T C 0.259 175.028 174.700 0.115 0.000 0.984 4 T CA -0.819 61.336 62.100 0.091 0.000 0.988 4 T CB 1.129 70.034 68.868 0.060 0.000 1.040 4 T HN 0.516 nan 8.240 nan 0.000 0.528 5 L N 1.333 122.623 121.223 0.112 0.000 2.461 5 L HA 0.440 4.780 4.340 -0.001 0.000 0.272 5 L C 1.848 178.776 176.870 0.096 0.000 1.197 5 L CA 0.579 55.492 54.840 0.121 0.000 0.836 5 L CB 0.019 42.140 42.059 0.103 0.000 1.105 5 L HN 1.194 nan 8.230 nan 0.000 0.477 6 G N 1.118 109.978 108.800 0.100 0.000 2.225 6 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.254 6 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.254 6 G C 0.246 175.191 174.900 0.075 0.000 0.988 6 G CA -0.169 44.975 45.100 0.075 0.000 0.625 6 G HN 0.641 nan 8.290 nan 0.000 0.527 7 E N 0.387 120.642 120.200 0.093 0.000 2.354 7 E HA 0.414 4.763 4.350 -0.001 0.000 0.269 7 E C 0.633 177.304 176.600 0.119 0.000 1.036 7 E CA -0.485 55.964 56.400 0.082 0.000 0.876 7 E CB 1.601 31.336 29.700 0.058 0.000 1.009 7 E HN 0.134 nan 8.360 nan 0.000 0.416 8 V N 4.498 124.476 119.914 0.106 0.000 2.493 8 V HA -0.111 4.009 4.120 -0.001 0.000 0.292 8 V C 0.234 176.459 176.094 0.218 0.000 1.016 8 V CA 0.440 62.835 62.300 0.158 0.000 1.097 8 V CB -0.517 31.391 31.823 0.142 0.000 0.947 8 V HN 0.500 nan 8.190 nan 0.000 0.479 9 F N 8.522 128.581 119.950 0.183 0.000 2.518 9 F HA 0.304 4.830 4.527 -0.001 0.000 0.359 9 F C -1.467 174.505 175.800 0.286 0.000 1.118 9 F CA -1.972 56.160 58.000 0.219 0.000 1.287 9 F CB 0.689 39.874 39.000 0.309 0.000 1.132 9 F HN 0.372 nan 8.300 nan 0.000 0.587 10 P HA -0.089 nan 4.420 nan 0.000 0.264 10 P C -0.695 176.678 177.300 0.123 0.000 1.193 10 P CA 0.119 63.245 63.100 0.043 0.000 0.763 10 P CB 0.380 32.051 31.700 -0.048 0.000 0.810 11 N N 3.338 121.936 118.700 -0.170 0.000 3.193 11 N HA 0.052 4.791 4.740 -0.001 0.000 0.312 11 N C -0.528 174.882 175.510 -0.168 0.000 1.261 11 N CA -0.349 52.429 53.050 -0.452 0.000 1.208 11 N CB -1.199 36.809 38.487 -0.798 0.000 1.471 11 N HN 0.211 nan 8.380 nan 0.000 0.548 12 F N -0.637 119.337 119.950 0.040 0.000 2.382 12 F HA 0.498 5.025 4.527 -0.001 0.000 0.331 12 F C 0.410 176.237 175.800 0.046 0.000 1.121 12 F CA -1.097 56.904 58.000 0.001 0.000 1.183 12 F CB 0.583 39.550 39.000 -0.056 0.000 1.207 12 F HN 0.007 nan 8.300 nan 0.000 0.555 13 E N 1.396 121.777 120.200 0.301 0.000 2.156 13 E HA 0.658 5.007 4.350 -0.001 0.000 0.279 13 E C -0.842 175.918 176.600 0.267 0.000 0.965 13 E CA -0.844 55.688 56.400 0.219 0.000 0.789 13 E CB 1.582 31.348 29.700 0.110 0.000 1.098 13 E HN 0.892 nan 8.360 nan 0.000 0.397 14 A N 3.205 126.181 122.820 0.260 0.000 2.527 14 A HA 0.461 4.780 4.320 -0.001 0.000 0.293 14 A C -1.148 176.486 177.584 0.083 0.000 1.117 14 A CA -0.800 51.323 52.037 0.142 0.000 0.723 14 A CB 1.629 20.719 19.000 0.151 0.000 1.313 14 A HN 0.553 nan 8.150 nan 0.000 0.411 15 D N 0.268 120.690 120.400 0.035 0.000 2.225 15 D HA 0.676 5.315 4.640 -0.001 0.000 0.249 15 D C 0.077 176.397 176.300 0.034 0.000 1.052 15 D CA 0.811 54.829 54.000 0.029 0.000 0.909 15 D CB 1.523 42.328 40.800 0.007 0.000 1.186 15 D HN 0.815 nan 8.370 nan 0.000 0.431 16 S N -0.772 114.955 115.700 0.045 0.000 2.672 16 S HA 0.247 4.716 4.470 -0.001 0.000 0.271 16 S C 0.584 175.230 174.600 0.077 0.000 1.171 16 S CA -0.281 57.958 58.200 0.065 0.000 0.817 16 S CB 0.729 63.935 63.200 0.010 0.000 1.150 16 S HN 0.317 nan 8.310 nan 0.000 0.478 17 T N -0.899 113.710 114.554 0.093 0.000 3.163 17 T HA 0.149 4.498 4.350 -0.001 0.000 0.260 17 T C 1.201 175.934 174.700 0.054 0.000 1.156 17 T CA 0.977 63.123 62.100 0.077 0.000 1.072 17 T CB -1.218 67.690 68.868 0.066 0.000 0.937 17 T HN 1.043 nan 8.240 nan 0.000 0.528 18 I N -3.058 117.546 120.570 0.058 0.000 3.817 18 I HA 0.679 4.848 4.170 -0.001 0.000 0.325 18 I C 0.605 176.765 176.117 0.072 0.000 1.550 18 I CA -0.667 60.676 61.300 0.072 0.000 1.100 18 I CB 0.077 38.143 38.000 0.110 0.000 1.216 18 I HN 0.280 nan 8.210 nan 0.000 0.481 19 G N 1.743 110.577 108.800 0.057 0.000 2.757 19 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.638 19 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.638 19 G C -0.666 174.267 174.900 0.054 0.000 1.344 19 G CA -0.806 44.325 45.100 0.053 0.000 0.855 19 G HN 0.372 nan 8.290 nan 0.000 0.537 20 K N -0.164 120.268 120.400 0.053 0.000 2.485 20 K HA 0.337 4.657 4.320 -0.001 0.000 0.277 20 K C 0.200 176.846 176.600 0.077 0.000 0.990 20 K CA 0.673 56.996 56.287 0.059 0.000 0.994 20 K CB 0.507 33.038 32.500 0.052 0.000 0.906 20 K HN 1.097 nan 8.250 nan 0.000 0.488 21 L N -0.673 120.605 121.223 0.091 0.000 2.472 21 L HA 0.506 4.845 4.340 -0.001 0.000 0.260 21 L C -0.940 176.005 176.870 0.125 0.000 0.963 21 L CA -1.054 53.854 54.840 0.113 0.000 0.829 21 L CB 1.487 43.599 42.059 0.088 0.000 1.348 21 L HN 0.202 nan 8.230 nan 0.000 0.408 22 K N 1.669 122.137 120.400 0.114 0.000 2.262 22 K HA 0.347 4.666 4.320 -0.001 0.000 0.282 22 K C 0.435 177.086 176.600 0.086 0.000 1.066 22 K CA -0.438 55.893 56.287 0.073 0.000 0.901 22 K CB 0.460 32.991 32.500 0.051 0.000 1.089 22 K HN 0.590 nan 8.250 nan 0.000 0.476 23 F N 3.801 123.581 119.950 -0.284 0.000 2.120 23 F HA -0.255 4.271 4.527 -0.001 0.000 0.300 23 F C 1.355 177.224 175.800 0.114 0.000 1.095 23 F CA 2.079 59.902 58.000 -0.295 0.000 1.249 23 F CB -0.047 38.330 39.000 -1.039 0.000 0.995 23 F HN 0.814 nan 8.300 nan 0.000 0.480 24 H N -1.546 117.444 119.070 -0.134 0.000 2.428 24 H HA -0.112 4.444 4.556 -0.001 0.000 0.296 24 H C 1.569 176.822 175.328 -0.125 0.000 1.062 24 H CA 0.791 56.735 56.048 -0.173 0.000 1.350 24 H CB 0.031 29.751 29.762 -0.071 0.000 1.403 24 H HN 0.216 nan 8.280 nan 0.000 0.533 25 D N 0.119 120.572 120.400 0.089 0.000 2.178 25 D HA -0.143 4.497 4.640 -0.001 0.000 0.202 25 D C 1.845 178.177 176.300 0.052 0.000 0.974 25 D CA 0.593 54.627 54.000 0.056 0.000 0.841 25 D CB -0.387 40.456 40.800 0.073 0.000 0.953 25 D HN 0.460 nan 8.370 nan 0.000 0.478 26 W N 0.691 121.934 121.300 -0.095 0.000 2.409 26 W HA -0.045 4.615 4.660 -0.001 0.000 0.299 26 W C 1.821 178.254 176.519 -0.143 0.000 1.203 26 W CA 0.571 57.867 57.345 -0.083 0.000 1.298 26 W CB -0.259 29.182 29.460 -0.031 0.000 1.127 26 W HN -0.071 nan 8.180 nan 0.000 0.528 27 L N 0.808 121.881 121.223 -0.250 0.000 2.068 27 L HA 0.232 4.572 4.340 -0.001 0.000 0.204 27 L C 1.975 178.609 176.870 -0.395 0.000 1.076 27 L CA 2.330 56.874 54.840 -0.492 0.000 0.753 27 L CB -1.241 40.517 42.059 -0.501 0.000 0.910 27 L HN 0.331 nan 8.230 nan 0.000 0.439 28 G N 0.058 108.696 108.800 -0.270 0.000 2.528 28 G HA2 -0.441 3.519 3.960 -0.001 0.000 0.262 28 G HA3 -0.441 3.519 3.960 -0.001 0.000 0.262 28 G C 0.187 174.964 174.900 -0.206 0.000 1.200 28 G CA 0.298 45.277 45.100 -0.202 0.000 0.951 28 G HN 0.836 nan 8.290 nan 0.000 0.566 29 N N -0.132 118.468 118.700 -0.167 0.000 3.331 29 N HA 0.485 5.224 4.740 -0.001 0.000 0.303 29 N C -0.255 175.168 175.510 -0.145 0.000 1.326 29 N CA 0.838 53.794 53.050 -0.156 0.000 1.207 29 N CB 0.821 39.240 38.487 -0.113 0.000 1.477 29 N HN 0.857 nan 8.380 nan 0.000 0.541 30 S N 0.567 116.161 115.700 -0.176 0.000 2.546 30 S HA 0.418 4.887 4.470 -0.001 0.000 0.274 30 S C -1.089 173.456 174.600 -0.092 0.000 1.121 30 S CA -0.907 57.237 58.200 -0.093 0.000 0.887 30 S CB 0.379 63.509 63.200 -0.117 0.000 1.094 30 S HN 0.421 nan 8.310 nan 0.000 0.474 31 W N 2.139 123.406 121.300 -0.055 0.000 2.148 31 W HA 0.486 5.145 4.660 -0.001 0.000 0.347 31 W C 1.055 177.577 176.519 0.005 0.000 1.288 31 W CA 0.907 58.245 57.345 -0.011 0.000 1.252 31 W CB 0.439 29.915 29.460 0.028 0.000 1.156 31 W HN 0.875 nan 8.180 nan 0.000 0.580 32 G N 0.396 109.387 108.800 0.320 0.000 2.667 32 G HA2 0.585 4.544 3.960 -0.001 0.000 0.298 32 G HA3 0.585 4.544 3.960 -0.001 0.000 0.298 32 G C -2.219 172.865 174.900 0.306 0.000 1.377 32 G CA -0.837 44.433 45.100 0.283 0.000 0.964 32 G HN 0.280 nan 8.290 nan 0.000 0.493 33 V N 2.360 122.446 119.914 0.288 0.000 2.376 33 V HA 0.411 4.530 4.120 -0.001 0.000 0.287 33 V C -0.643 175.650 176.094 0.332 0.000 1.015 33 V CA -0.721 61.727 62.300 0.246 0.000 0.834 33 V CB 1.257 33.142 31.823 0.103 0.000 1.001 33 V HN 0.690 nan 8.190 nan 0.000 0.428 34 L N 7.941 129.367 121.223 0.338 0.000 2.272 34 L HA 0.748 5.088 4.340 -0.001 0.000 0.289 34 L C -0.755 176.374 176.870 0.431 0.000 1.032 34 L CA -0.108 54.935 54.840 0.338 0.000 0.810 34 L CB 0.729 42.909 42.059 0.202 0.000 1.205 34 L HN 0.541 nan 8.230 nan 0.000 0.422 35 F N 2.720 122.744 119.950 0.124 0.000 2.540 35 F HA 0.879 5.406 4.527 -0.001 0.000 0.317 35 F C -0.288 175.595 175.800 0.137 0.000 1.104 35 F CA -0.982 57.083 58.000 0.107 0.000 0.913 35 F CB 1.063 40.114 39.000 0.084 0.000 1.170 35 F HN 0.544 nan 8.300 nan 0.000 0.450 36 S N 2.519 118.314 115.700 0.157 0.000 2.621 36 S HA 0.759 5.228 4.470 -0.001 0.000 0.302 36 S C -1.137 173.562 174.600 0.164 0.000 1.093 36 S CA -0.484 57.747 58.200 0.053 0.000 1.017 36 S CB 1.429 64.663 63.200 0.057 0.000 1.077 36 S HN 1.168 nan 8.310 nan 0.000 0.517 37 H N -0.701 118.388 119.070 0.031 0.000 2.928 37 H HA 0.507 5.062 4.556 -0.001 0.000 0.371 37 H C -3.086 172.250 175.328 0.014 0.000 1.186 37 H CA -1.970 54.117 56.048 0.065 0.000 1.134 37 H CB 0.822 30.651 29.762 0.112 0.000 1.824 37 H HN 0.340 nan 8.280 nan 0.000 0.554 38 P HA -0.016 nan 4.420 nan 0.000 0.216 38 P C 0.146 177.378 177.300 -0.113 0.000 1.153 38 P CA 1.248 64.323 63.100 -0.042 0.000 0.844 38 P CB 0.419 32.134 31.700 0.025 0.000 0.787 39 R N -1.116 119.350 120.500 -0.057 0.000 2.604 39 R HA 0.288 4.627 4.340 -0.001 0.000 0.261 39 R C -1.505 174.695 176.300 -0.167 0.000 1.080 39 R CA -0.523 55.520 56.100 -0.095 0.000 0.917 39 R CB 0.455 30.724 30.300 -0.052 0.000 1.252 39 R HN -0.292 nan 8.270 nan 0.000 0.456 40 D N 2.656 122.847 120.400 -0.348 0.000 2.363 40 D HA 0.192 4.831 4.640 -0.001 0.000 0.240 40 D C -0.013 175.755 176.300 -0.887 0.000 1.236 40 D CA 0.610 53.961 54.000 -1.082 0.000 0.927 40 D CB 0.107 40.395 40.800 -0.854 0.000 1.150 40 D HN 0.520 nan 8.370 nan 0.000 0.458 41 F N -1.527 117.482 119.950 -1.568 0.000 3.039 41 F HA -0.224 4.302 4.527 -0.001 0.000 0.287 41 F C 0.491 176.161 175.800 -0.218 0.000 0.956 41 F CA 0.603 58.259 58.000 -0.573 0.000 0.971 41 F CB -2.376 36.480 39.000 -0.241 0.000 0.943 41 F HN 0.190 nan 8.300 nan 0.000 0.766 42 T N -2.892 111.639 114.554 -0.038 0.000 2.876 42 T HA 0.638 4.987 4.350 -0.001 0.000 0.289 42 T C -1.504 173.298 174.700 0.170 0.000 1.014 42 T CA -1.786 60.355 62.100 0.068 0.000 0.986 42 T CB 3.206 72.087 68.868 0.022 0.000 1.021 42 T HN -0.198 nan 8.240 nan 0.000 0.458 43 P HA -0.049 nan 4.420 nan 0.000 0.214 43 P C 1.754 179.154 177.300 0.167 0.000 1.162 43 P CA 0.570 63.768 63.100 0.163 0.000 0.879 43 P CB -0.164 31.608 31.700 0.119 0.000 0.786 44 V N 0.592 120.595 119.914 0.149 0.000 2.343 44 V HA -0.217 3.903 4.120 -0.001 0.000 0.247 44 V C 2.614 178.825 176.094 0.195 0.000 1.051 44 V CA 2.419 64.814 62.300 0.157 0.000 1.036 44 V CB -1.607 30.305 31.823 0.147 0.000 0.654 44 V HN 0.152 nan 8.190 nan 0.000 0.451 45 S N -0.158 115.670 115.700 0.214 0.000 2.400 45 S HA -0.206 4.263 4.470 -0.001 0.000 0.232 45 S C 2.012 176.804 174.600 0.321 0.000 1.025 45 S CA 1.941 60.290 58.200 0.248 0.000 0.993 45 S CB -0.404 62.895 63.200 0.167 0.000 0.808 45 S HN 0.748 nan 8.310 nan 0.000 0.478 46 T N 1.894 116.665 114.554 0.362 0.000 2.770 46 T HA -0.096 4.253 4.350 -0.001 0.000 0.263 46 T C 2.459 177.209 174.700 0.084 0.000 1.039 46 T CA 1.642 63.881 62.100 0.231 0.000 1.142 46 T CB -0.938 68.099 68.868 0.281 0.000 0.868 46 T HN 0.746 nan 8.240 nan 0.000 0.435 47 T N 1.576 116.198 114.554 0.115 0.000 2.737 47 T HA -0.191 4.158 4.350 -0.001 0.000 0.269 47 T C 1.735 176.473 174.700 0.063 0.000 1.040 47 T CA 1.486 63.635 62.100 0.082 0.000 1.142 47 T CB -0.453 68.477 68.868 0.103 0.000 0.861 47 T HN 0.512 nan 8.240 nan 0.000 0.456 48 E N 0.727 120.993 120.200 0.111 0.000 2.033 48 E HA 0.067 4.417 4.350 -0.001 0.000 0.189 48 E C 2.164 178.688 176.600 -0.126 0.000 0.979 48 E CA 0.812 57.262 56.400 0.084 0.000 0.802 48 E CB -0.224 29.668 29.700 0.319 0.000 0.763 48 E HN 0.332 nan 8.360 nan 0.000 0.449 49 L N 0.578 121.807 121.223 0.009 0.000 2.291 49 L HA -0.024 4.315 4.340 -0.001 0.000 0.214 49 L C 2.212 179.063 176.870 -0.031 0.000 1.120 49 L CA 1.294 56.158 54.840 0.041 0.000 0.799 49 L CB -0.439 41.627 42.059 0.013 0.000 0.925 49 L HN 0.155 nan 8.230 nan 0.000 0.446 50 G N -1.356 107.386 108.800 -0.096 0.000 2.408 50 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.215 50 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.215 50 G C 1.765 176.614 174.900 -0.084 0.000 1.156 50 G CA 0.294 45.338 45.100 -0.094 0.000 0.793 50 G HN 0.185 nan 8.290 nan 0.000 0.535 51 R N 0.666 121.091 120.500 -0.124 0.000 2.091 51 R HA -0.025 4.315 4.340 -0.001 0.000 0.238 51 R C 2.490 178.658 176.300 -0.220 0.000 1.136 51 R CA 1.531 57.540 56.100 -0.152 0.000 0.959 51 R CB -1.016 29.177 30.300 -0.178 0.000 0.856 51 R HN 0.216 nan 8.270 nan 0.000 0.437 52 V N 0.639 120.327 119.914 -0.377 0.000 2.427 52 V HA -0.181 3.938 4.120 -0.001 0.000 0.248 52 V C 2.312 178.366 176.094 -0.067 0.000 1.051 52 V CA 1.748 63.804 62.300 -0.406 0.000 1.048 52 V CB -0.418 30.929 31.823 -0.794 0.000 0.666 52 V HN 0.293 nan 8.190 nan 0.000 0.456 53 I N -0.157 120.459 120.570 0.076 0.000 2.264 53 I HA -0.336 3.833 4.170 -0.001 0.000 0.248 53 I C 2.683 178.829 176.117 0.049 0.000 1.111 53 I CA 1.668 63.038 61.300 0.117 0.000 1.382 53 I CB -0.356 37.666 38.000 0.037 0.000 1.060 53 I HN 0.411 nan 8.210 nan 0.000 0.418 54 Q N 0.247 120.052 119.800 0.007 0.000 2.167 54 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 54 Q C 2.061 178.077 176.000 0.026 0.000 0.970 54 Q CA 1.169 56.976 55.803 0.006 0.000 0.855 54 Q CB -0.014 28.716 28.738 -0.012 0.000 0.911 54 Q HN 0.549 nan 8.270 nan 0.000 0.438 55 L N 0.756 122.009 121.223 0.049 0.000 2.591 55 L HA -0.027 4.312 4.340 -0.001 0.000 0.228 55 L C 2.014 179.022 176.870 0.229 0.000 1.133 55 L CA -0.071 54.831 54.840 0.103 0.000 0.880 55 L CB -0.161 41.993 42.059 0.158 0.000 1.033 55 L HN 0.199 nan 8.230 nan 0.000 0.450 56 E N 1.725 122.036 120.200 0.184 0.000 2.119 56 E HA -0.281 4.069 4.350 -0.001 0.000 0.221 56 E C 2.066 178.766 176.600 0.167 0.000 1.062 56 E CA 2.383 58.897 56.400 0.190 0.000 0.894 56 E CB -0.747 29.032 29.700 0.131 0.000 0.785 56 E HN 0.324 nan 8.360 nan 0.000 0.472 57 G N -0.040 108.815 108.800 0.091 0.000 2.432 57 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.219 57 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.219 57 G C 1.362 176.275 174.900 0.021 0.000 1.135 57 G CA 0.978 46.108 45.100 0.050 0.000 0.767 57 G HN 0.381 nan 8.290 nan 0.000 0.550 58 D N 0.291 120.680 120.400 -0.018 0.000 2.097 58 D HA -0.088 4.552 4.640 -0.001 0.000 0.195 58 D C 2.176 178.357 176.300 -0.197 0.000 0.989 58 D CA 0.774 54.685 54.000 -0.147 0.000 0.827 58 D CB -0.182 40.461 40.800 -0.263 0.000 0.966 58 D HN 0.340 nan 8.370 nan 0.000 0.456 59 F N 1.578 121.507 119.950 -0.035 0.000 2.134 59 F HA -0.091 4.435 4.527 -0.001 0.000 0.299 59 F C 2.497 178.286 175.800 -0.018 0.000 1.097 59 F CA 0.860 58.841 58.000 -0.032 0.000 1.264 59 F CB -0.187 38.796 39.000 -0.028 0.000 1.001 59 F HN -0.221 nan 8.300 nan 0.000 0.479 60 K N 0.763 121.261 120.400 0.164 0.000 2.147 60 K HA -0.157 4.163 4.320 -0.001 0.000 0.205 60 K C 1.889 178.515 176.600 0.042 0.000 1.049 60 K CA 1.131 57.476 56.287 0.096 0.000 0.936 60 K CB -0.146 32.403 32.500 0.081 0.000 0.722 60 K HN 0.281 nan 8.250 nan 0.000 0.446 61 K N 0.005 120.411 120.400 0.010 0.000 2.211 61 K HA -0.100 4.219 4.320 -0.001 0.000 0.203 61 K C 1.843 178.427 176.600 -0.026 0.000 1.050 61 K CA 0.996 57.274 56.287 -0.015 0.000 0.945 61 K CB 0.004 32.481 32.500 -0.037 0.000 0.732 61 K HN 0.078 nan 8.250 nan 0.000 0.451 62 R N -0.092 120.384 120.500 -0.041 0.000 2.310 62 R HA 0.061 4.401 4.340 -0.001 0.000 0.202 62 R C 0.642 176.923 176.300 -0.033 0.000 0.933 62 R CA 0.399 56.453 56.100 -0.076 0.000 1.054 62 R CB 0.419 30.632 30.300 -0.145 0.000 0.985 62 R HN 0.247 nan 8.270 nan 0.000 0.489 63 G N 1.242 110.061 108.800 0.032 0.000 2.295 63 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.287 63 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.287 63 G C -0.152 174.827 174.900 0.132 0.000 1.055 63 G CA 0.034 45.180 45.100 0.078 0.000 0.922 63 G HN 0.154 nan 8.290 nan 0.000 0.503 64 V N 0.520 120.524 119.914 0.150 0.000 2.370 64 V HA 0.368 4.487 4.120 -0.001 0.000 0.279 64 V C 0.665 176.865 176.094 0.175 0.000 1.029 64 V CA -0.641 61.791 62.300 0.220 0.000 0.870 64 V CB 1.610 33.625 31.823 0.320 0.000 0.984 64 V HN 0.349 nan 8.190 nan 0.000 0.451 65 K N 5.419 125.901 120.400 0.137 0.000 2.258 65 K HA 0.555 4.874 4.320 -0.001 0.000 0.284 65 K C -0.852 175.914 176.600 0.277 0.000 1.051 65 K CA -0.353 56.005 56.287 0.120 0.000 0.923 65 K CB 1.224 33.633 32.500 -0.151 0.000 1.046 65 K HN 0.505 nan 8.250 nan 0.000 0.474 66 L N 4.489 125.870 121.223 0.264 0.000 2.307 66 L HA 0.553 4.893 4.340 -0.001 0.000 0.282 66 L C -0.147 176.976 176.870 0.421 0.000 1.051 66 L CA -0.630 54.326 54.840 0.195 0.000 0.804 66 L CB 0.893 42.866 42.059 -0.143 0.000 1.197 66 L HN 0.586 nan 8.230 nan 0.000 0.431 67 I N 2.359 123.136 120.570 0.344 0.000 2.611 67 I HA 0.510 4.679 4.170 -0.001 0.000 0.287 67 I C -0.557 175.490 176.117 -0.117 0.000 1.184 67 I CA -0.223 61.168 61.300 0.152 0.000 1.054 67 I CB 1.485 39.434 38.000 -0.086 0.000 1.257 67 I HN 0.710 nan 8.210 nan 0.000 0.435 68 A N 7.382 130.007 122.820 -0.326 0.000 2.286 68 A HA 0.838 5.157 4.320 -0.001 0.000 0.286 68 A C -1.262 176.104 177.584 -0.362 0.000 1.097 68 A CA -0.477 51.071 52.037 -0.815 0.000 0.821 68 A CB 1.275 19.918 19.000 -0.594 0.000 1.076 68 A HN 0.785 nan 8.150 nan 0.000 0.490 69 L N 1.118 122.156 121.223 -0.308 0.000 2.472 69 L HA 0.738 5.077 4.340 -0.001 0.000 0.260 69 L C -0.292 176.395 176.870 -0.304 0.000 0.963 69 L CA -0.077 54.637 54.840 -0.209 0.000 0.829 69 L CB 2.138 44.096 42.059 -0.169 0.000 1.348 69 L HN 1.088 nan 8.230 nan 0.000 0.408 70 S N 1.558 117.107 115.700 -0.252 0.000 2.705 70 S HA 0.400 4.869 4.470 -0.001 0.000 0.280 70 S C -0.039 174.506 174.600 -0.092 0.000 1.174 70 S CA -0.573 57.436 58.200 -0.317 0.000 0.823 70 S CB 1.424 64.221 63.200 -0.671 0.000 1.162 70 S HN 0.741 nan 8.310 nan 0.000 0.487 71 C N 1.559 120.787 119.300 -0.120 0.000 2.673 71 C HA 0.335 4.794 4.460 -0.001 0.000 0.274 71 C C 0.544 175.476 174.990 -0.097 0.000 1.276 71 C CA -0.518 58.442 59.018 -0.097 0.000 1.701 71 C CB -2.041 25.642 27.740 -0.095 0.000 1.836 71 C HN 0.658 nan 8.230 nan 0.000 0.596 72 D N 2.491 122.834 120.400 -0.096 0.000 2.358 72 D HA 0.099 4.738 4.640 -0.001 0.000 0.244 72 D C -0.061 176.029 176.300 -0.351 0.000 1.163 72 D CA 0.284 54.185 54.000 -0.165 0.000 0.945 72 D CB 0.642 41.364 40.800 -0.130 0.000 1.152 72 D HN 0.439 nan 8.370 nan 0.000 0.451 73 N N -1.127 117.390 118.700 -0.306 0.000 2.513 73 N HA -0.013 4.726 4.740 -0.001 0.000 0.274 73 N C 0.894 176.124 175.510 -0.467 0.000 1.189 73 N CA -0.562 52.303 53.050 -0.309 0.000 0.975 73 N CB 0.780 39.181 38.487 -0.142 0.000 1.157 73 N HN 0.083 nan 8.380 nan 0.000 0.465 74 V N 0.712 120.446 119.914 -0.301 0.000 2.370 74 V HA -0.335 3.785 4.120 -0.001 0.000 0.252 74 V C 2.418 178.488 176.094 -0.039 0.000 1.068 74 V CA 2.567 64.788 62.300 -0.133 0.000 1.061 74 V CB -1.487 30.323 31.823 -0.021 0.000 0.656 74 V HN 0.892 nan 8.190 nan 0.000 0.455 75 A N -0.118 122.680 122.820 -0.036 0.000 1.873 75 A HA -0.298 4.021 4.320 -0.001 0.000 0.218 75 A C 2.044 179.673 177.584 0.076 0.000 1.193 75 A CA 2.303 54.355 52.037 0.026 0.000 0.629 75 A CB -0.694 18.321 19.000 0.024 0.000 0.826 75 A HN 0.548 nan 8.150 nan 0.000 0.447 76 D N -1.225 119.206 120.400 0.052 0.000 2.117 76 D HA -0.093 4.547 4.640 -0.001 0.000 0.198 76 D C 1.713 178.089 176.300 0.125 0.000 0.982 76 D CA 1.325 55.410 54.000 0.143 0.000 0.828 76 D CB -0.635 40.224 40.800 0.099 0.000 0.967 76 D HN 0.744 nan 8.370 nan 0.000 0.464 77 H N 0.668 119.770 119.070 0.054 0.000 2.321 77 H HA -0.112 4.443 4.556 -0.001 0.000 0.295 77 H C 2.076 177.449 175.328 0.074 0.000 1.102 77 H CA 1.212 57.326 56.048 0.109 0.000 1.266 77 H CB 0.266 30.076 29.762 0.081 0.000 1.363 77 H HN 0.085 nan 8.280 nan 0.000 0.492 78 K N 0.399 120.909 120.400 0.184 0.000 2.057 78 K HA -0.144 4.176 4.320 -0.001 0.000 0.206 78 K C 2.224 178.875 176.600 0.085 0.000 1.050 78 K CA 1.029 57.373 56.287 0.094 0.000 0.935 78 K CB 0.006 32.551 32.500 0.076 0.000 0.715 78 K HN 0.352 nan 8.250 nan 0.000 0.439 79 E N 0.116 120.406 120.200 0.149 0.000 2.031 79 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 79 E C 1.842 178.577 176.600 0.225 0.000 0.994 79 E CA 1.231 57.760 56.400 0.215 0.000 0.800 79 E CB -0.126 29.792 29.700 0.364 0.000 0.752 79 E HN 0.370 nan 8.360 nan 0.000 0.447 80 W N 1.577 122.787 121.300 -0.151 0.000 2.363 80 W HA -0.145 4.515 4.660 -0.001 0.000 0.296 80 W C 2.327 178.736 176.519 -0.184 0.000 1.212 80 W CA 1.684 58.794 57.345 -0.392 0.000 1.260 80 W CB -0.528 28.271 29.460 -1.102 0.000 1.131 80 W HN -0.025 nan 8.180 nan 0.000 0.530 81 S N 0.624 116.138 115.700 -0.309 0.000 2.407 81 S HA -0.253 4.216 4.470 -0.001 0.000 0.235 81 S C 1.563 175.969 174.600 -0.323 0.000 1.036 81 S CA 1.766 59.706 58.200 -0.433 0.000 1.013 81 S CB -0.398 62.649 63.200 -0.255 0.000 0.820 81 S HN 0.342 nan 8.310 nan 0.000 0.476 82 E N 1.274 121.377 120.200 -0.162 0.000 2.110 82 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 82 E C 1.576 178.111 176.600 -0.108 0.000 0.988 82 E CA 0.947 57.289 56.400 -0.097 0.000 0.804 82 E CB -0.501 29.193 29.700 -0.010 0.000 0.745 82 E HN 0.484 nan 8.360 nan 0.000 0.458 83 D N 0.356 120.687 120.400 -0.115 0.000 2.144 83 D HA -0.095 4.544 4.640 -0.001 0.000 0.200 83 D C 2.122 178.296 176.300 -0.210 0.000 0.978 83 D CA 0.568 54.519 54.000 -0.082 0.000 0.833 83 D CB -0.188 40.658 40.800 0.078 0.000 0.961 83 D HN -0.001 nan 8.370 nan 0.000 0.470 84 V N 1.005 120.644 119.914 -0.460 0.000 2.295 84 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 84 V C 2.303 178.242 176.094 -0.258 0.000 1.049 84 V CA 1.553 63.572 62.300 -0.467 0.000 1.024 84 V CB -0.353 31.004 31.823 -0.776 0.000 0.648 84 V HN 0.174 nan 8.190 nan 0.000 0.447 85 K N -0.675 119.586 120.400 -0.233 0.000 2.063 85 K HA -0.260 4.059 4.320 -0.001 0.000 0.208 85 K C 2.320 178.863 176.600 -0.095 0.000 1.048 85 K CA 1.872 58.072 56.287 -0.146 0.000 0.928 85 K CB -0.665 31.756 32.500 -0.131 0.000 0.713 85 K HN 0.587 nan 8.250 nan 0.000 0.442 86 C N 1.314 120.565 119.300 -0.082 0.000 2.429 86 C HA -0.050 4.410 4.460 -0.001 0.000 0.277 86 C C 2.444 177.413 174.990 -0.036 0.000 1.262 86 C CA 0.342 59.334 59.018 -0.045 0.000 1.733 86 C CB -0.948 26.778 27.740 -0.024 0.000 2.010 86 C HN 0.473 nan 8.230 nan 0.000 0.483 87 L N 1.308 122.503 121.223 -0.047 0.000 2.046 87 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 87 L C 2.894 179.745 176.870 -0.032 0.000 1.077 87 L CA 2.353 57.176 54.840 -0.028 0.000 0.747 87 L CB -0.573 41.470 42.059 -0.027 0.000 0.896 87 L HN 0.667 nan 8.230 nan 0.000 0.432 88 S N -0.958 114.711 115.700 -0.052 0.000 2.382 88 S HA -0.089 4.381 4.470 -0.001 0.000 0.228 88 S C 1.631 176.213 174.600 -0.030 0.000 1.027 88 S CA 1.217 59.391 58.200 -0.044 0.000 0.991 88 S CB -0.151 63.014 63.200 -0.058 0.000 0.823 88 S HN 0.690 nan 8.310 nan 0.000 0.469 89 G N -0.283 108.499 108.800 -0.030 0.000 2.194 89 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.236 89 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.236 89 G C 0.046 174.933 174.900 -0.023 0.000 0.987 89 G CA 0.001 45.088 45.100 -0.021 0.000 0.635 89 G HN 0.997 nan 8.290 nan 0.000 0.520 90 V N 3.240 123.135 119.914 -0.030 0.000 2.304 90 V HA 0.401 4.520 4.120 -0.001 0.000 0.269 90 V C 0.527 176.599 176.094 -0.036 0.000 1.036 90 V CA -1.186 61.097 62.300 -0.028 0.000 0.840 90 V CB 1.272 33.081 31.823 -0.024 0.000 1.036 90 V HN 0.231 nan 8.190 nan 0.000 0.466 91 K N 3.285 123.668 120.400 -0.029 0.000 2.319 91 K HA 0.607 4.927 4.320 -0.001 0.000 0.265 91 K C 0.664 177.246 176.600 -0.031 0.000 1.000 91 K CA 0.618 56.887 56.287 -0.030 0.000 0.943 91 K CB 1.054 33.542 32.500 -0.020 0.000 0.950 91 K HN 1.093 nan 8.250 nan 0.000 0.485 92 G N 1.738 110.517 108.800 -0.035 0.000 2.440 92 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.684 92 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.684 92 G C -1.450 173.421 174.900 -0.048 0.000 1.309 92 G CA -1.030 44.051 45.100 -0.033 0.000 0.931 92 G HN 0.498 nan 8.290 nan 0.000 0.612 93 D N 0.928 121.305 120.400 -0.040 0.000 2.506 93 D HA 0.203 4.843 4.640 -0.001 0.000 0.234 93 D C 1.372 177.622 176.300 -0.083 0.000 1.143 93 D CA 0.257 54.227 54.000 -0.051 0.000 0.871 93 D CB 0.323 41.106 40.800 -0.028 0.000 1.190 93 D HN 0.324 nan 8.370 nan 0.000 0.459 94 M N 3.433 122.956 119.600 -0.129 0.000 2.284 94 M HA -0.008 4.471 4.480 -0.001 0.000 0.351 94 M C -1.252 174.937 176.300 -0.185 0.000 1.443 94 M CA -0.903 54.260 55.300 -0.229 0.000 1.031 94 M CB 0.208 32.623 32.600 -0.308 0.000 1.893 94 M HN 0.205 nan 8.290 nan 0.000 0.456 95 P HA 0.030 nan 4.420 nan 0.000 0.245 95 P C -1.193 176.178 177.300 0.118 0.000 1.212 95 P CA 0.751 63.852 63.100 0.003 0.000 0.774 95 P CB -0.155 31.606 31.700 0.102 0.000 0.999 96 Y N -2.949 117.389 120.300 0.064 0.000 2.552 96 Y HA 0.747 5.297 4.550 -0.001 0.000 0.337 96 Y C -3.161 172.786 175.900 0.078 0.000 1.094 96 Y CA -3.636 54.534 58.100 0.118 0.000 1.028 96 Y CB -0.167 38.374 38.460 0.134 0.000 1.321 96 Y HN -0.340 nan 8.280 nan 0.000 0.456 97 P HA 0.424 nan 4.420 nan 0.000 0.276 97 P C -0.773 176.552 177.300 0.042 0.000 1.244 97 P CA -0.261 62.886 63.100 0.078 0.000 0.801 97 P CB 1.303 33.025 31.700 0.036 0.000 1.006 98 I N 1.660 122.203 120.570 -0.045 0.000 2.382 98 I HA 0.356 4.525 4.170 -0.001 0.000 0.286 98 I C 0.327 176.411 176.117 -0.055 0.000 1.002 98 I CA -0.864 60.346 61.300 -0.151 0.000 1.135 98 I CB 1.015 38.753 38.000 -0.437 0.000 1.288 98 I HN 0.135 nan 8.210 nan 0.000 0.448 99 I N 5.222 125.755 120.570 -0.062 0.000 2.533 99 I HA 0.140 4.309 4.170 -0.001 0.000 0.284 99 I C 0.948 177.156 176.117 0.152 0.000 1.109 99 I CA 0.090 61.392 61.300 0.005 0.000 1.412 99 I CB 1.038 38.987 38.000 -0.084 0.000 1.396 99 I HN 0.681 nan 8.210 nan 0.000 0.543 100 A N 4.981 127.892 122.820 0.151 0.000 2.807 100 A HA 0.136 4.456 4.320 -0.001 0.000 0.307 100 A C 0.169 177.724 177.584 -0.048 0.000 1.532 100 A CA -0.341 51.726 52.037 0.050 0.000 1.215 100 A CB -0.397 18.555 19.000 -0.079 0.000 1.127 100 A HN 0.723 nan 8.150 nan 0.000 0.543 101 D N 2.210 122.566 120.400 -0.072 0.000 2.845 101 D HA 0.138 4.777 4.640 -0.001 0.000 0.235 101 D C 1.057 177.294 176.300 -0.105 0.000 1.158 101 D CA 0.191 54.118 54.000 -0.122 0.000 0.990 101 D CB 0.025 40.727 40.800 -0.164 0.000 1.094 101 D HN 0.652 nan 8.370 nan 0.000 0.486 102 E N -0.752 119.393 120.200 -0.091 0.000 2.204 102 E HA -0.126 4.224 4.350 -0.001 0.000 0.194 102 E C 1.755 178.313 176.600 -0.071 0.000 0.989 102 E CA 1.222 57.574 56.400 -0.081 0.000 0.824 102 E CB 0.249 29.905 29.700 -0.075 0.000 0.756 102 E HN 0.499 nan 8.360 nan 0.000 0.477 103 T N -2.081 112.429 114.554 -0.073 0.000 3.085 103 T HA 0.033 4.383 4.350 -0.001 0.000 0.263 103 T C 0.933 175.590 174.700 -0.071 0.000 1.127 103 T CA 0.318 62.379 62.100 -0.065 0.000 1.103 103 T CB 0.113 68.943 68.868 -0.062 0.000 0.921 103 T HN 0.006 nan 8.240 nan 0.000 0.510 104 R N 0.214 120.662 120.500 -0.087 0.000 3.954 104 R HA -0.176 4.163 4.340 -0.001 0.000 0.422 104 R C 1.096 177.334 176.300 -0.103 0.000 1.091 104 R CA 1.181 57.227 56.100 -0.090 0.000 1.168 104 R CB -2.301 27.958 30.300 -0.069 0.000 1.752 104 R HN 0.631 nan 8.270 nan 0.000 0.547 105 E N 0.170 120.303 120.200 -0.111 0.000 2.114 105 E HA -0.220 4.129 4.350 -0.001 0.000 0.199 105 E C 1.470 177.972 176.600 -0.162 0.000 1.008 105 E CA 1.875 58.203 56.400 -0.121 0.000 0.810 105 E CB -0.157 29.472 29.700 -0.118 0.000 0.739 105 E HN 0.461 nan 8.360 nan 0.000 0.456 106 L N -0.301 120.788 121.223 -0.223 0.000 2.162 106 L HA 0.031 4.370 4.340 -0.001 0.000 0.205 106 L C 2.573 179.323 176.870 -0.199 0.000 1.086 106 L CA 0.490 55.155 54.840 -0.291 0.000 0.778 106 L CB -0.444 41.337 42.059 -0.464 0.000 0.928 106 L HN 0.115 nan 8.230 nan 0.000 0.446 107 A N 0.502 123.234 122.820 -0.146 0.000 1.903 107 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 107 A C 2.326 179.871 177.584 -0.064 0.000 1.191 107 A CA 2.341 54.328 52.037 -0.083 0.000 0.638 107 A CB -0.910 18.046 19.000 -0.073 0.000 0.823 107 A HN 0.196 nan 8.150 nan 0.000 0.451 108 V N -0.154 119.714 119.914 -0.078 0.000 2.283 108 V HA -0.223 3.897 4.120 -0.001 0.000 0.243 108 V C 2.518 178.566 176.094 -0.078 0.000 1.039 108 V CA 2.336 64.597 62.300 -0.064 0.000 1.016 108 V CB -0.725 31.062 31.823 -0.059 0.000 0.650 108 V HN 0.684 nan 8.190 nan 0.000 0.449 109 K N 0.064 120.395 120.400 -0.115 0.000 2.097 109 K HA -0.086 4.233 4.320 -0.001 0.000 0.206 109 K C 1.867 178.368 176.600 -0.165 0.000 1.049 109 K CA 1.458 57.663 56.287 -0.137 0.000 0.933 109 K CB -0.160 32.240 32.500 -0.168 0.000 0.717 109 K HN 0.401 nan 8.250 nan 0.000 0.442 110 L N -0.207 120.902 121.223 -0.190 0.000 2.599 110 L HA 0.156 4.495 4.340 -0.001 0.000 0.230 110 L C 0.931 177.815 176.870 0.024 0.000 1.141 110 L CA 0.448 55.167 54.840 -0.200 0.000 0.877 110 L CB -0.194 41.658 42.059 -0.345 0.000 1.009 110 L HN 0.555 nan 8.230 nan 0.000 0.447 111 G N 2.033 110.843 108.800 0.018 0.000 2.198 111 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.257 111 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.257 111 G C 0.513 175.472 174.900 0.099 0.000 1.042 111 G CA 0.633 45.767 45.100 0.056 0.000 0.791 111 G HN 0.583 nan 8.290 nan 0.000 0.502 112 M N -1.769 117.890 119.600 0.098 0.000 2.778 112 M HA 0.620 5.100 4.480 -0.001 0.000 0.359 112 M C 0.056 176.389 176.300 0.055 0.000 1.216 112 M CA -0.588 54.780 55.300 0.114 0.000 0.935 112 M CB 0.866 33.586 32.600 0.201 0.000 1.330 112 M HN -0.104 nan 8.290 nan 0.000 0.516 113 V N 1.752 121.684 119.914 0.030 0.000 2.637 113 V HA 0.083 4.203 4.120 -0.001 0.000 0.296 113 V C -0.098 176.007 176.094 0.019 0.000 1.046 113 V CA 0.092 62.399 62.300 0.011 0.000 1.066 113 V CB 1.004 32.825 31.823 -0.002 0.000 0.968 113 V HN 0.438 nan 8.190 nan 0.000 0.483 114 D N 6.154 126.563 120.400 0.014 0.000 2.350 114 D HA 0.247 4.887 4.640 -0.001 0.000 0.249 114 D C -1.124 175.183 176.300 0.012 0.000 1.119 114 D CA -1.238 52.773 54.000 0.019 0.000 0.886 114 D CB 1.508 42.319 40.800 0.018 0.000 1.195 114 D HN 0.304 nan 8.370 nan 0.000 0.437 115 P HA -0.078 nan 4.420 nan 0.000 0.219 115 P C 0.002 177.305 177.300 0.006 0.000 1.150 115 P CA 1.100 64.205 63.100 0.009 0.000 0.814 115 P CB 0.482 32.187 31.700 0.010 0.000 0.787 116 D N -0.834 119.571 120.400 0.008 0.000 2.615 116 D HA 0.015 4.655 4.640 -0.001 0.000 0.259 116 D C 0.328 176.631 176.300 0.005 0.000 0.999 116 D CA 0.449 54.453 54.000 0.006 0.000 0.938 116 D CB -0.115 40.691 40.800 0.009 0.000 1.121 116 D HN 0.100 nan 8.370 nan 0.000 0.487 117 E N 2.449 122.653 120.200 0.007 0.000 2.257 117 E HA 0.236 4.585 4.350 -0.001 0.000 0.278 117 E C 0.588 177.185 176.600 -0.005 0.000 1.049 117 E CA 0.181 56.583 56.400 0.003 0.000 0.876 117 E CB 0.932 30.636 29.700 0.007 0.000 1.035 117 E HN 0.337 nan 8.360 nan 0.000 0.419 118 R N -0.022 120.473 120.500 -0.008 0.000 2.846 118 R HA 0.624 4.963 4.340 -0.001 0.000 0.263 118 R C 0.042 176.332 176.300 -0.016 0.000 1.080 118 R CA -0.927 55.164 56.100 -0.014 0.000 0.961 118 R CB 0.379 30.672 30.300 -0.013 0.000 1.231 118 R HN 0.417 nan 8.270 nan 0.000 0.465 119 T N -2.080 112.462 114.554 -0.020 0.000 2.824 119 T HA 0.107 4.457 4.350 -0.001 0.000 0.277 119 T C 1.201 175.892 174.700 -0.016 0.000 0.975 119 T CA -0.163 61.925 62.100 -0.019 0.000 0.966 119 T CB 1.243 70.097 68.868 -0.024 0.000 1.054 119 T HN 0.706 nan 8.240 nan 0.000 0.533 120 S N -0.777 114.914 115.700 -0.015 0.000 2.555 120 S HA -0.029 4.440 4.470 -0.001 0.000 0.230 120 S C 1.545 176.137 174.600 -0.014 0.000 0.978 120 S CA 0.725 58.917 58.200 -0.013 0.000 0.934 120 S CB -1.102 62.090 63.200 -0.013 0.000 0.766 120 S HN 1.057 nan 8.310 nan 0.000 0.533 121 T N -3.388 111.156 114.554 -0.016 0.000 3.129 121 T HA 0.565 4.914 4.350 -0.001 0.000 0.267 121 T C 1.267 175.957 174.700 -0.016 0.000 1.018 121 T CA 0.333 62.424 62.100 -0.015 0.000 0.903 121 T CB -0.033 68.825 68.868 -0.017 0.000 1.067 121 T HN 1.105 nan 8.240 nan 0.000 0.549 122 G N 2.020 110.810 108.800 -0.016 0.000 2.132 122 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.234 122 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.234 122 G C 0.071 174.960 174.900 -0.019 0.000 0.989 122 G CA -0.067 45.024 45.100 -0.015 0.000 0.676 122 G HN 0.503 nan 8.290 nan 0.000 0.522 123 M N 1.254 120.841 119.600 -0.022 0.000 2.188 123 M HA 0.244 4.723 4.480 -0.001 0.000 0.354 123 M C -1.940 174.343 176.300 -0.028 0.000 1.342 123 M CA -1.741 53.543 55.300 -0.027 0.000 1.117 123 M CB 0.183 32.764 32.600 -0.032 0.000 1.670 123 M HN -0.050 nan 8.290 nan 0.000 0.466 124 P HA 0.169 nan 4.420 nan 0.000 0.266 124 P C -0.761 176.517 177.300 -0.037 0.000 1.193 124 P CA 0.205 63.288 63.100 -0.029 0.000 0.770 124 P CB 0.537 32.218 31.700 -0.031 0.000 0.836 125 L N 0.991 122.194 121.223 -0.033 0.000 2.323 125 L HA 0.492 4.831 4.340 -0.001 0.000 0.265 125 L C 1.066 177.914 176.870 -0.036 0.000 1.012 125 L CA -0.839 53.975 54.840 -0.044 0.000 0.820 125 L CB 2.142 44.178 42.059 -0.039 0.000 1.334 125 L HN 0.353 nan 8.230 nan 0.000 0.427 126 T N -2.216 112.307 114.554 -0.052 0.000 2.849 126 T HA 0.358 4.707 4.350 -0.001 0.000 0.284 126 T C 0.446 175.147 174.700 0.001 0.000 1.004 126 T CA -0.827 61.258 62.100 -0.026 0.000 1.021 126 T CB 1.325 70.169 68.868 -0.039 0.000 1.013 126 T HN 0.791 nan 8.240 nan 0.000 0.527 127 C N 0.934 120.256 119.300 0.036 0.000 2.372 127 C HA 0.649 5.108 4.460 -0.001 0.000 0.352 127 C C 0.643 175.688 174.990 0.091 0.000 2.624 127 C CA -1.298 57.759 59.018 0.066 0.000 1.817 127 C CB -0.401 27.382 27.740 0.072 0.000 2.051 127 C HN 0.941 nan 8.230 nan 0.000 0.412 128 R N 1.094 121.667 120.500 0.121 0.000 2.937 128 R HA 0.565 4.905 4.340 -0.001 0.000 0.264 128 R C -0.126 176.207 176.300 0.055 0.000 1.334 128 R CA 0.101 56.281 56.100 0.132 0.000 1.516 128 R CB 0.498 30.898 30.300 0.167 0.000 1.187 128 R HN 0.831 nan 8.270 nan 0.000 0.609 129 A N 1.616 124.455 122.820 0.032 0.000 2.302 129 A HA 0.615 4.935 4.320 -0.001 0.000 0.285 129 A C -0.139 177.341 177.584 -0.173 0.000 1.105 129 A CA -0.448 51.511 52.037 -0.129 0.000 0.816 129 A CB 1.041 19.970 19.000 -0.119 0.000 1.067 129 A HN 0.325 nan 8.150 nan 0.000 0.489 130 V N 1.126 120.791 119.914 -0.415 0.000 2.638 130 V HA 0.495 4.615 4.120 -0.001 0.000 0.306 130 V C -1.446 174.324 176.094 -0.541 0.000 1.052 130 V CA -0.240 61.893 62.300 -0.278 0.000 0.885 130 V CB 1.314 33.032 31.823 -0.174 0.000 0.999 130 V HN 0.691 nan 8.190 nan 0.000 0.424 131 F N 4.352 124.385 119.950 0.137 0.000 2.427 131 F HA 0.611 5.137 4.527 -0.001 0.000 0.348 131 F C 0.140 176.001 175.800 0.101 0.000 1.125 131 F CA -0.641 57.441 58.000 0.136 0.000 0.989 131 F CB 1.505 40.594 39.000 0.147 0.000 1.165 131 F HN 0.246 nan 8.300 nan 0.000 0.442 132 I N 5.438 126.164 120.570 0.259 0.000 2.297 132 I HA 0.353 4.522 4.170 -0.001 0.000 0.291 132 I C -0.496 175.787 176.117 0.278 0.000 1.033 132 I CA -0.350 61.113 61.300 0.272 0.000 1.253 132 I CB 0.828 38.983 38.000 0.258 0.000 1.396 132 I HN 0.447 nan 8.210 nan 0.000 0.476 133 I N 5.403 126.109 120.570 0.226 0.000 2.378 133 I HA 0.415 4.584 4.170 -0.001 0.000 0.291 133 I C 0.912 177.016 176.117 -0.021 0.000 0.992 133 I CA -0.246 61.110 61.300 0.092 0.000 1.154 133 I CB 1.755 39.757 38.000 0.005 0.000 1.315 133 I HN 0.560 nan 8.210 nan 0.000 0.448 134 G N 5.394 114.017 108.800 -0.296 0.000 2.599 134 G HA2 0.301 4.260 3.960 -0.001 0.000 0.264 134 G HA3 0.301 4.260 3.960 -0.001 0.000 0.264 134 G C -1.946 172.557 174.900 -0.661 0.000 1.200 134 G CA -1.096 43.451 45.100 -0.921 0.000 0.896 134 G HN 0.415 nan 8.290 nan 0.000 0.536 135 P HA -0.066 nan 4.420 nan 0.000 0.221 135 P C 1.029 178.131 177.300 -0.329 0.000 1.145 135 P CA 1.293 64.115 63.100 -0.463 0.000 0.795 135 P CB 0.138 31.597 31.700 -0.401 0.000 0.775 136 D N -1.184 119.030 120.400 -0.310 0.000 2.363 136 D HA -0.090 4.549 4.640 -0.001 0.000 0.226 136 D C 0.626 176.806 176.300 -0.200 0.000 1.020 136 D CA 0.311 54.184 54.000 -0.211 0.000 0.892 136 D CB -0.474 40.230 40.800 -0.159 0.000 0.900 136 D HN -0.043 nan 8.370 nan 0.000 0.531 137 K N -1.124 119.131 120.400 -0.242 0.000 3.512 137 K HA -0.172 4.147 4.320 -0.001 0.000 0.309 137 K C -0.295 176.309 176.600 0.008 0.000 1.350 137 K CA 0.621 56.786 56.287 -0.202 0.000 0.960 137 K CB -2.231 30.010 32.500 -0.432 0.000 1.290 137 K HN 0.406 nan 8.250 nan 0.000 0.454 138 K N 0.843 121.236 120.400 -0.011 0.000 2.144 138 K HA 0.335 4.654 4.320 -0.001 0.000 0.270 138 K C 0.253 176.933 176.600 0.134 0.000 1.005 138 K CA -0.978 55.356 56.287 0.078 0.000 0.932 138 K CB 0.800 33.317 32.500 0.028 0.000 1.021 138 K HN -0.045 nan 8.250 nan 0.000 0.462 139 L N 3.605 124.974 121.223 0.242 0.000 2.477 139 L HA -0.017 4.322 4.340 -0.001 0.000 0.272 139 L C 0.624 177.617 176.870 0.205 0.000 1.157 139 L CA 0.824 55.840 54.840 0.294 0.000 0.889 139 L CB 0.344 42.639 42.059 0.393 0.000 1.158 139 L HN 0.538 nan 8.230 nan 0.000 0.473 140 K N 5.179 125.704 120.400 0.209 0.000 2.313 140 K HA 0.332 4.652 4.320 -0.001 0.000 0.197 140 K C -0.237 176.470 176.600 0.179 0.000 1.061 140 K CA 0.334 56.736 56.287 0.192 0.000 0.980 140 K CB 0.302 32.959 32.500 0.262 0.000 0.888 140 K HN 0.617 nan 8.250 nan 0.000 0.502 141 L N 0.168 121.504 121.223 0.188 0.000 2.545 141 L HA 0.308 4.647 4.340 -0.001 0.000 0.258 141 L C -1.626 175.321 176.870 0.128 0.000 0.942 141 L CA -0.380 54.542 54.840 0.136 0.000 0.855 141 L CB 2.122 44.245 42.059 0.107 0.000 1.374 141 L HN 0.093 nan 8.230 nan 0.000 0.411 142 S N 4.538 120.285 115.700 0.078 0.000 2.569 142 S HA 0.828 5.298 4.470 -0.001 0.000 0.280 142 S C -0.818 173.746 174.600 -0.061 0.000 1.111 142 S CA -0.694 57.493 58.200 -0.022 0.000 0.887 142 S CB 1.916 65.146 63.200 0.050 0.000 1.095 142 S HN 0.928 nan 8.310 nan 0.000 0.476 143 I N -0.299 120.174 120.570 -0.162 0.000 2.730 143 I HA 0.771 4.941 4.170 -0.001 0.000 0.298 143 I C -2.104 173.956 176.117 -0.095 0.000 1.089 143 I CA -1.367 59.881 61.300 -0.086 0.000 1.041 143 I CB 1.955 39.880 38.000 -0.125 0.000 1.235 143 I HN 0.596 nan 8.210 nan 0.000 0.423 144 L N 6.222 127.490 121.223 0.073 0.000 2.388 144 L HA 0.533 4.873 4.340 -0.001 0.000 0.267 144 L C -1.380 175.659 176.870 0.282 0.000 0.995 144 L CA -0.234 54.668 54.840 0.104 0.000 0.864 144 L CB 1.015 43.116 42.059 0.071 0.000 1.216 144 L HN 0.465 nan 8.230 nan 0.000 0.430 145 Y N 4.968 125.252 120.300 -0.027 0.000 2.420 145 Y HA 0.649 5.198 4.550 -0.001 0.000 0.334 145 Y C -2.073 173.834 175.900 0.011 0.000 1.094 145 Y CA -3.019 55.075 58.100 -0.010 0.000 1.126 145 Y CB 1.245 39.696 38.460 -0.017 0.000 1.217 145 Y HN 0.416 nan 8.280 nan 0.000 0.462 146 P HA 0.169 nan 4.420 nan 0.000 0.278 146 P C 0.076 177.436 177.300 0.099 0.000 1.258 146 P CA -0.060 63.089 63.100 0.081 0.000 0.811 146 P CB 1.279 32.996 31.700 0.029 0.000 1.063 147 A N 1.853 124.721 122.820 0.079 0.000 2.009 147 A HA -0.204 4.115 4.320 -0.001 0.000 0.222 147 A C 1.685 179.323 177.584 0.090 0.000 1.175 147 A CA 2.777 54.865 52.037 0.086 0.000 0.651 147 A CB -2.037 17.000 19.000 0.062 0.000 0.815 147 A HN 0.704 nan 8.150 nan 0.000 0.459 148 T N -4.215 110.380 114.554 0.069 0.000 3.163 148 T HA 0.309 4.659 4.350 -0.001 0.000 0.252 148 T C 0.205 174.943 174.700 0.064 0.000 1.056 148 T CA 0.513 62.650 62.100 0.061 0.000 0.947 148 T CB -0.031 68.859 68.868 0.038 0.000 1.016 148 T HN 0.132 nan 8.240 nan 0.000 0.554 149 T N 1.969 116.576 114.554 0.088 0.000 2.930 149 T HA 0.593 4.943 4.350 -0.001 0.000 0.313 149 T C 0.517 175.344 174.700 0.212 0.000 1.019 149 T CA -0.791 61.366 62.100 0.095 0.000 1.004 149 T CB 1.134 69.990 68.868 -0.019 0.000 0.987 149 T HN 0.423 nan 8.240 nan 0.000 0.456 150 G N 2.644 111.557 108.800 0.188 0.000 2.491 150 G HA2 0.375 4.334 3.960 -0.001 0.000 0.242 150 G HA3 0.375 4.334 3.960 -0.001 0.000 0.242 150 G C 0.074 175.103 174.900 0.215 0.000 1.266 150 G CA -0.454 44.769 45.100 0.206 0.000 0.844 150 G HN 0.604 nan 8.290 nan 0.000 0.571 151 R N 0.194 120.722 120.500 0.046 0.000 2.649 151 R HA 0.175 4.515 4.340 -0.001 0.000 0.270 151 R C 0.001 176.123 176.300 -0.297 0.000 1.105 151 R CA -0.605 55.294 56.100 -0.335 0.000 1.193 151 R CB 0.480 30.279 30.300 -0.834 0.000 1.120 151 R HN 0.523 nan 8.270 nan 0.000 0.561 152 N N 1.263 119.737 118.700 -0.376 0.000 2.501 152 N HA 0.093 4.832 4.740 -0.001 0.000 0.245 152 N C -0.458 174.850 175.510 -0.336 0.000 0.974 152 N CA -0.192 52.741 53.050 -0.194 0.000 0.941 152 N CB 0.489 38.941 38.487 -0.058 0.000 1.122 152 N HN 0.420 nan 8.380 nan 0.000 0.507 153 F N 1.056 120.988 119.950 -0.030 0.000 2.615 153 F HA 0.059 4.586 4.527 -0.001 0.000 0.297 153 F C 2.203 177.986 175.800 -0.028 0.000 1.124 153 F CA 0.281 58.267 58.000 -0.023 0.000 1.451 153 F CB 0.231 39.224 39.000 -0.012 0.000 1.103 153 F HN 0.434 nan 8.300 nan 0.000 0.569 154 S N -0.240 115.507 115.700 0.078 0.000 2.383 154 S HA -0.202 4.267 4.470 -0.001 0.000 0.227 154 S C 1.934 176.519 174.600 -0.025 0.000 1.026 154 S CA 1.281 59.483 58.200 0.003 0.000 0.981 154 S CB -0.277 62.920 63.200 -0.005 0.000 0.818 154 S HN 0.324 nan 8.310 nan 0.000 0.472 155 E N 1.890 122.071 120.200 -0.031 0.000 2.085 155 E HA -0.121 4.228 4.350 -0.001 0.000 0.194 155 E C 1.714 178.294 176.600 -0.034 0.000 0.994 155 E CA 1.227 57.608 56.400 -0.032 0.000 0.801 155 E CB -0.536 29.137 29.700 -0.045 0.000 0.743 155 E HN 0.564 nan 8.360 nan 0.000 0.453 156 I N 0.048 120.586 120.570 -0.054 0.000 2.179 156 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 156 I C 2.339 178.463 176.117 0.011 0.000 1.088 156 I CA 1.032 62.329 61.300 -0.006 0.000 1.357 156 I CB -0.291 37.737 38.000 0.047 0.000 1.051 156 I HN 0.139 nan 8.210 nan 0.000 0.409 157 L N 0.178 121.369 121.223 -0.054 0.000 2.131 157 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 157 L C 2.737 179.555 176.870 -0.086 0.000 1.092 157 L CA 1.095 55.830 54.840 -0.175 0.000 0.759 157 L CB -0.598 41.270 42.059 -0.317 0.000 0.903 157 L HN 0.243 nan 8.230 nan 0.000 0.435 158 R N 0.493 120.974 120.500 -0.032 0.000 2.075 158 R HA -0.144 4.196 4.340 -0.001 0.000 0.232 158 R C 2.271 178.661 176.300 0.150 0.000 1.126 158 R CA 1.952 58.078 56.100 0.044 0.000 0.963 158 R CB -0.147 30.174 30.300 0.035 0.000 0.858 158 R HN 0.383 nan 8.270 nan 0.000 0.435 159 V N -1.559 118.402 119.914 0.078 0.000 2.453 159 V HA -0.096 4.024 4.120 -0.001 0.000 0.247 159 V C 2.219 178.316 176.094 0.004 0.000 1.048 159 V CA 1.255 63.592 62.300 0.062 0.000 1.049 159 V CB -0.603 31.244 31.823 0.040 0.000 0.672 159 V HN 0.191 nan 8.190 nan 0.000 0.457 160 I N 1.139 121.687 120.570 -0.038 0.000 2.163 160 I HA -0.232 3.938 4.170 -0.001 0.000 0.243 160 I C 2.533 178.535 176.117 -0.191 0.000 1.085 160 I CA 2.221 63.422 61.300 -0.165 0.000 1.347 160 I CB -0.590 37.315 38.000 -0.158 0.000 1.044 160 I HN 0.283 nan 8.210 nan 0.000 0.408 161 D N -0.049 120.317 120.400 -0.057 0.000 2.104 161 D HA -0.196 4.444 4.640 -0.001 0.000 0.194 161 D C 2.321 178.679 176.300 0.096 0.000 0.994 161 D CA 1.667 55.696 54.000 0.048 0.000 0.830 161 D CB -0.334 40.569 40.800 0.171 0.000 0.959 161 D HN 0.207 nan 8.370 nan 0.000 0.452 162 S N -0.203 115.552 115.700 0.092 0.000 2.359 162 S HA -0.106 4.364 4.470 -0.001 0.000 0.224 162 S C 2.173 176.679 174.600 -0.157 0.000 1.035 162 S CA 0.707 58.765 58.200 -0.237 0.000 1.018 162 S CB -0.306 62.724 63.200 -0.284 0.000 0.876 162 S HN 0.180 nan 8.310 nan 0.000 0.448 163 L N 0.801 121.965 121.223 -0.098 0.000 2.046 163 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 163 L C 2.910 179.770 176.870 -0.016 0.000 1.077 163 L CA 1.533 56.355 54.840 -0.030 0.000 0.747 163 L CB -0.520 41.539 42.059 -0.001 0.000 0.896 163 L HN 0.416 nan 8.230 nan 0.000 0.432 164 Q N -0.612 119.083 119.800 -0.175 0.000 2.083 164 Q HA -0.207 4.132 4.340 -0.001 0.000 0.198 164 Q C 2.223 178.226 176.000 0.005 0.000 0.969 164 Q CA 1.181 56.924 55.803 -0.101 0.000 0.838 164 Q CB -0.179 28.401 28.738 -0.264 0.000 0.900 164 Q HN 0.331 nan 8.270 nan 0.000 0.436 165 L N 0.833 122.045 121.223 -0.018 0.000 2.017 165 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 165 L C 2.360 179.226 176.870 -0.006 0.000 1.073 165 L CA 2.424 57.265 54.840 0.001 0.000 0.745 165 L CB -0.898 41.154 42.059 -0.012 0.000 0.894 165 L HN 0.302 nan 8.230 nan 0.000 0.432 166 T N -3.353 111.174 114.554 -0.044 0.000 3.072 166 T HA 0.070 4.419 4.350 -0.001 0.000 0.266 166 T C 1.748 176.462 174.700 0.024 0.000 1.127 166 T CA 0.664 62.742 62.100 -0.037 0.000 1.107 166 T CB -0.594 68.224 68.868 -0.084 0.000 0.910 166 T HN 0.365 nan 8.240 nan 0.000 0.513 167 A N 1.582 124.442 122.820 0.067 0.000 2.016 167 A HA 0.060 4.380 4.320 -0.001 0.000 0.217 167 A C 2.298 179.925 177.584 0.073 0.000 1.162 167 A CA 0.842 52.937 52.037 0.096 0.000 0.662 167 A CB -0.331 18.778 19.000 0.181 0.000 0.812 167 A HN 0.644 nan 8.150 nan 0.000 0.450 168 Q N -0.796 119.043 119.800 0.066 0.000 2.373 168 Q HA 0.148 4.487 4.340 -0.001 0.000 0.210 168 Q C -0.384 175.643 176.000 0.046 0.000 0.913 168 Q CA 0.456 56.291 55.803 0.055 0.000 0.911 168 Q CB 0.415 29.186 28.738 0.055 0.000 1.040 168 Q HN 0.202 nan 8.270 nan 0.000 0.521 169 K N 0.896 121.328 120.400 0.053 0.000 2.422 169 K HA 0.306 4.626 4.320 -0.001 0.000 0.251 169 K C -0.773 175.885 176.600 0.096 0.000 0.933 169 K CA -0.521 55.811 56.287 0.075 0.000 0.798 169 K CB 1.622 34.182 32.500 0.101 0.000 1.238 169 K HN -0.112 nan 8.250 nan 0.000 0.428 170 K N 1.295 121.777 120.400 0.137 0.000 3.256 170 K HA 0.043 4.363 4.320 -0.001 0.000 0.285 170 K C 0.538 177.224 176.600 0.143 0.000 1.086 170 K CA -0.101 56.270 56.287 0.141 0.000 1.125 170 K CB -0.612 31.984 32.500 0.160 0.000 1.292 170 K HN 0.415 nan 8.250 nan 0.000 0.312 171 V N -3.401 116.554 119.914 0.069 0.000 3.126 171 V HA 0.910 5.029 4.120 -0.001 0.000 0.314 171 V C -0.800 175.231 176.094 -0.106 0.000 1.138 171 V CA -1.255 61.018 62.300 -0.045 0.000 1.034 171 V CB 1.978 33.770 31.823 -0.051 0.000 1.075 171 V HN 0.095 nan 8.190 nan 0.000 0.442 172 A N 1.226 123.945 122.820 -0.169 0.000 2.435 172 A HA 0.891 5.210 4.320 -0.001 0.000 0.304 172 A C -0.080 177.315 177.584 -0.315 0.000 1.064 172 A CA -0.126 51.784 52.037 -0.211 0.000 0.727 172 A CB 1.730 20.642 19.000 -0.147 0.000 1.284 172 A HN 1.764 nan 8.150 nan 0.000 0.415 173 T N 1.246 115.534 114.554 -0.444 0.000 2.767 173 T HA 0.683 5.033 4.350 -0.001 0.000 0.288 173 T C -2.013 172.522 174.700 -0.275 0.000 0.963 173 T CA -1.383 60.315 62.100 -0.671 0.000 1.019 173 T CB 0.936 68.987 68.868 -1.361 0.000 0.923 173 T HN 0.497 nan 8.240 nan 0.000 0.468 174 P HA 0.356 nan 4.420 nan 0.000 0.286 174 P C -0.098 177.255 177.300 0.088 0.000 1.293 174 P CA -0.657 62.444 63.100 0.002 0.000 0.770 174 P CB 0.184 31.912 31.700 0.046 0.000 1.206 175 A N 0.541 123.406 122.820 0.076 0.000 2.567 175 A HA 0.053 4.373 4.320 -0.001 0.000 0.240 175 A C 0.596 178.259 177.584 0.132 0.000 1.053 175 A CA 0.719 52.809 52.037 0.089 0.000 0.755 175 A CB -1.233 17.807 19.000 0.066 0.000 0.978 175 A HN 0.661 nan 8.150 nan 0.000 0.507 176 D N -0.787 119.693 120.400 0.132 0.000 3.046 176 D HA -0.179 4.461 4.640 -0.001 0.000 0.210 176 D C -0.183 176.204 176.300 0.146 0.000 1.124 176 D CA 1.722 55.791 54.000 0.115 0.000 0.986 176 D CB -1.983 38.861 40.800 0.073 0.000 1.118 176 D HN 0.869 nan 8.370 nan 0.000 0.416 177 W N 2.761 124.065 121.300 0.006 0.000 2.443 177 W HA 0.125 4.784 4.660 -0.001 0.000 0.335 177 W C 0.327 176.842 176.519 -0.007 0.000 1.382 177 W CA 0.466 57.813 57.345 0.004 0.000 1.305 177 W CB 0.418 29.878 29.460 0.001 0.000 1.283 177 W HN -0.116 nan 8.180 nan 0.000 0.567 178 Q N 7.662 127.097 119.800 -0.609 0.000 2.235 178 Q HA 0.353 4.693 4.340 -0.001 0.000 0.256 178 Q C -2.023 173.096 176.000 -1.468 0.000 0.951 178 Q CA -2.398 52.908 55.803 -0.828 0.000 0.890 178 Q CB 0.728 29.216 28.738 -0.416 0.000 1.279 178 Q HN 0.299 nan 8.270 nan 0.000 0.444 179 P HA -0.059 nan 4.420 nan 0.000 0.263 179 P C 0.698 177.723 177.300 -0.459 0.000 1.175 179 P CA 1.438 64.010 63.100 -0.880 0.000 0.761 179 P CB 0.342 31.778 31.700 -0.441 0.000 0.794 180 G N 1.734 110.403 108.800 -0.218 0.000 2.304 180 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.252 180 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.252 180 G C 0.200 175.052 174.900 -0.080 0.000 1.014 180 G CA 0.062 45.100 45.100 -0.104 0.000 0.619 180 G HN 0.510 nan 8.290 nan 0.000 0.525 181 D N 0.314 120.596 120.400 -0.196 0.000 2.371 181 D HA 0.446 5.085 4.640 -0.001 0.000 0.242 181 D C 1.083 177.480 176.300 0.162 0.000 1.218 181 D CA -0.322 53.638 54.000 -0.068 0.000 0.945 181 D CB 0.364 41.070 40.800 -0.156 0.000 1.137 181 D HN 0.375 nan 8.370 nan 0.000 0.464 182 R N -0.192 120.415 120.500 0.179 0.000 2.590 182 R HA 0.203 4.542 4.340 -0.001 0.000 0.274 182 R C -0.557 175.934 176.300 0.318 0.000 1.061 182 R CA 0.012 56.245 56.100 0.221 0.000 1.081 182 R CB 0.335 30.744 30.300 0.181 0.000 0.984 182 R HN 0.377 nan 8.270 nan 0.000 0.448 183 C N 3.334 122.758 119.300 0.206 0.000 2.423 183 C HA 0.591 5.050 4.460 -0.001 0.000 0.378 183 C C -0.330 174.624 174.990 -0.061 0.000 1.244 183 C CA -0.848 58.203 59.018 0.054 0.000 1.978 183 C CB 1.534 29.266 27.740 -0.012 0.000 2.252 183 C HN 0.665 nan 8.230 nan 0.000 0.526 184 M N 1.739 121.235 119.600 -0.174 0.000 2.404 184 M HA 0.420 4.899 4.480 -0.001 0.000 0.338 184 M C -0.545 175.587 176.300 -0.280 0.000 1.150 184 M CA -0.445 54.706 55.300 -0.248 0.000 1.016 184 M CB 1.028 33.478 32.600 -0.250 0.000 1.672 184 M HN 0.308 nan 8.290 nan 0.000 0.448 185 V N 3.421 123.140 119.914 -0.325 0.000 2.498 185 V HA 0.287 4.406 4.120 -0.001 0.000 0.279 185 V C 0.469 176.476 176.094 -0.145 0.000 1.048 185 V CA -0.973 61.127 62.300 -0.333 0.000 0.967 185 V CB 1.030 32.620 31.823 -0.389 0.000 0.988 185 V HN 0.727 nan 8.190 nan 0.000 0.473 186 V N 3.396 123.267 119.914 -0.072 0.000 2.811 186 V HA 0.265 4.385 4.120 -0.001 0.000 0.302 186 V C -1.355 174.735 176.094 -0.006 0.000 1.063 186 V CA -1.067 61.212 62.300 -0.034 0.000 1.088 186 V CB 0.372 32.187 31.823 -0.012 0.000 0.982 186 V HN 0.689 nan 8.190 nan 0.000 0.485 187 P HA -0.011 nan 4.420 nan 0.000 0.216 187 P C 1.249 178.561 177.300 0.020 0.000 1.150 187 P CA 1.861 64.969 63.100 0.014 0.000 0.843 187 P CB -0.017 31.679 31.700 -0.007 0.000 0.787 188 G N -0.785 108.024 108.800 0.016 0.000 3.383 188 G HA2 0.174 4.134 3.960 -0.001 0.000 0.251 188 G HA3 0.174 4.134 3.960 -0.001 0.000 0.251 188 G C -0.333 174.586 174.900 0.032 0.000 1.203 188 G CA 0.049 45.161 45.100 0.020 0.000 0.852 188 G HN 0.319 nan 8.290 nan 0.000 0.531 189 V N 1.752 121.693 119.914 0.045 0.000 2.326 189 V HA 0.521 4.640 4.120 -0.001 0.000 0.281 189 V C 0.532 176.662 176.094 0.061 0.000 1.015 189 V CA -0.741 61.595 62.300 0.061 0.000 0.823 189 V CB 0.877 32.760 31.823 0.099 0.000 1.009 189 V HN 0.398 nan 8.190 nan 0.000 0.436 190 S N 5.714 121.443 115.700 0.048 0.000 2.550 190 S HA 0.224 4.693 4.470 -0.001 0.000 0.285 190 S C 1.381 176.013 174.600 0.052 0.000 1.326 190 S CA 0.316 58.541 58.200 0.043 0.000 1.037 190 S CB 1.298 64.518 63.200 0.033 0.000 0.838 190 S HN 1.685 nan 8.310 nan 0.000 0.519 191 A N 0.639 123.486 122.820 0.045 0.000 2.167 191 A HA 0.080 4.399 4.320 -0.001 0.000 0.214 191 A C 1.988 179.601 177.584 0.047 0.000 1.151 191 A CA 1.118 53.184 52.037 0.048 0.000 0.735 191 A CB -0.768 18.254 19.000 0.037 0.000 0.802 191 A HN 0.915 nan 8.150 nan 0.000 0.467 192 E N 0.687 120.910 120.200 0.039 0.000 2.028 192 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 192 E C 1.858 178.481 176.600 0.039 0.000 0.988 192 E CA 1.645 58.065 56.400 0.034 0.000 0.799 192 E CB -0.306 29.409 29.700 0.025 0.000 0.755 192 E HN 0.675 nan 8.360 nan 0.000 0.447 193 E N -0.286 119.939 120.200 0.043 0.000 2.160 193 E HA -0.245 4.105 4.350 -0.001 0.000 0.195 193 E C 1.860 178.500 176.600 0.068 0.000 0.991 193 E CA 1.107 57.532 56.400 0.041 0.000 0.810 193 E CB -0.283 29.442 29.700 0.042 0.000 0.742 193 E HN 0.318 nan 8.360 nan 0.000 0.466 194 A N 1.685 124.573 122.820 0.113 0.000 1.909 194 A HA -0.356 3.963 4.320 -0.001 0.000 0.221 194 A C 2.021 179.686 177.584 0.136 0.000 1.223 194 A CA 2.403 54.544 52.037 0.174 0.000 0.658 194 A CB -0.659 18.417 19.000 0.127 0.000 0.831 194 A HN 0.246 nan 8.150 nan 0.000 0.462 195 K N -1.281 119.166 120.400 0.078 0.000 2.002 195 K HA -0.127 4.193 4.320 -0.001 0.000 0.209 195 K C 2.183 178.801 176.600 0.030 0.000 1.048 195 K CA 1.802 58.122 56.287 0.054 0.000 0.930 195 K CB -0.920 31.602 32.500 0.036 0.000 0.714 195 K HN 0.582 nan 8.250 nan 0.000 0.438 196 T N 2.182 116.741 114.554 0.009 0.000 2.580 196 T HA -0.154 4.195 4.350 -0.001 0.000 0.265 196 T C 1.938 176.591 174.700 -0.078 0.000 1.063 196 T CA 1.447 63.531 62.100 -0.026 0.000 1.170 196 T CB -0.209 68.641 68.868 -0.030 0.000 0.863 196 T HN 0.008 nan 8.240 nan 0.000 0.418 197 L N -1.134 120.008 121.223 -0.136 0.000 2.416 197 L HA 0.341 4.681 4.340 -0.001 0.000 0.216 197 L C 0.058 176.546 176.870 -0.636 0.000 1.098 197 L CA 1.001 55.608 54.840 -0.389 0.000 0.840 197 L CB 0.067 41.836 42.059 -0.484 0.000 0.981 197 L HN 0.198 nan 8.230 nan 0.000 0.462 198 F N 0.032 119.991 119.950 0.016 0.000 2.622 198 F HA 0.326 4.852 4.527 -0.001 0.000 0.338 198 F C -1.511 174.302 175.800 0.021 0.000 1.334 198 F CA -1.330 56.682 58.000 0.021 0.000 1.179 198 F CB 0.849 39.863 39.000 0.024 0.000 1.471 198 F HN -0.110 nan 8.300 nan 0.000 0.576 199 P HA -0.121 nan 4.420 nan 0.000 0.228 199 P C 0.178 177.534 177.300 0.092 0.000 1.151 199 P CA 1.302 64.455 63.100 0.088 0.000 0.770 199 P CB 0.246 31.974 31.700 0.048 0.000 0.786 200 N N -1.034 117.739 118.700 0.121 0.000 2.273 200 N HA 0.173 4.912 4.740 -0.001 0.000 0.231 200 N C 0.476 176.042 175.510 0.094 0.000 1.134 200 N CA -0.353 52.753 53.050 0.093 0.000 0.856 200 N CB -0.031 38.508 38.487 0.086 0.000 1.068 200 N HN 0.111 nan 8.380 nan 0.000 0.510 201 M N 1.550 121.217 119.600 0.112 0.000 2.219 201 M HA 0.055 4.534 4.480 -0.001 0.000 0.353 201 M C -0.252 176.081 176.300 0.055 0.000 1.304 201 M CA 0.528 55.874 55.300 0.076 0.000 1.115 201 M CB 0.591 33.243 32.600 0.086 0.000 1.664 201 M HN 0.041 nan 8.290 nan 0.000 0.459 202 E N 5.042 125.277 120.200 0.057 0.000 2.114 202 E HA 0.283 4.632 4.350 -0.001 0.000 0.266 202 E C -1.525 175.117 176.600 0.070 0.000 0.896 202 E CA -0.549 55.882 56.400 0.053 0.000 0.750 202 E CB 1.235 30.956 29.700 0.035 0.000 1.121 202 E HN 0.569 nan 8.360 nan 0.000 0.413 203 V N 5.998 125.931 119.914 0.031 0.000 2.370 203 V HA 0.059 4.178 4.120 -0.001 0.000 0.257 203 V C 0.536 176.632 176.094 0.003 0.000 1.064 203 V CA -0.058 62.243 62.300 0.002 0.000 0.975 203 V CB 0.257 32.070 31.823 -0.017 0.000 1.067 203 V HN 0.506 nan 8.190 nan 0.000 0.485 204 K N 4.874 125.293 120.400 0.031 0.000 2.338 204 K HA 0.491 4.810 4.320 -0.001 0.000 0.290 204 K C 0.458 177.032 176.600 -0.045 0.000 1.069 204 K CA -0.340 55.966 56.287 0.033 0.000 0.941 204 K CB 0.447 33.042 32.500 0.159 0.000 1.023 204 K HN 0.772 nan 8.250 nan 0.000 0.477 205 A N 3.894 126.691 122.820 -0.038 0.000 2.524 205 A HA 0.281 4.600 4.320 -0.001 0.000 0.250 205 A C -0.173 177.379 177.584 -0.052 0.000 1.078 205 A CA -0.433 51.573 52.037 -0.052 0.000 0.761 205 A CB -0.011 18.972 19.000 -0.028 0.000 1.012 205 A HN 0.580 nan 8.150 nan 0.000 0.500 206 V N 0.867 120.737 119.914 -0.073 0.000 2.864 206 V HA 0.516 4.636 4.120 -0.001 0.000 0.314 206 V C -2.126 173.964 176.094 -0.006 0.000 1.073 206 V CA -1.906 60.367 62.300 -0.045 0.000 0.956 206 V CB 1.332 33.108 31.823 -0.078 0.000 1.023 206 V HN 0.598 nan 8.190 nan 0.000 0.435 207 P HA -0.115 nan 4.420 nan 0.000 0.224 207 P C 1.364 178.682 177.300 0.031 0.000 1.142 207 P CA 1.758 64.871 63.100 0.022 0.000 0.778 207 P CB 0.078 31.794 31.700 0.026 0.000 0.764 208 S N -2.953 112.776 115.700 0.049 0.000 2.524 208 S HA 0.278 4.748 4.470 -0.001 0.000 0.216 208 S C 1.838 176.470 174.600 0.054 0.000 0.987 208 S CA 0.461 58.699 58.200 0.064 0.000 0.909 208 S CB -0.752 62.517 63.200 0.114 0.000 0.781 208 S HN 0.264 nan 8.310 nan 0.000 0.521 209 G N 1.615 110.435 108.800 0.033 0.000 2.245 209 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.264 209 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.264 209 G C 0.106 175.024 174.900 0.029 0.000 0.985 209 G CA 0.485 45.598 45.100 0.021 0.000 0.625 209 G HN 0.599 nan 8.290 nan 0.000 0.536 210 K N 0.251 120.694 120.400 0.073 0.000 2.336 210 K HA 0.433 4.752 4.320 -0.001 0.000 0.262 210 K C 1.073 177.677 176.600 0.006 0.000 0.992 210 K CA 0.402 56.763 56.287 0.122 0.000 0.927 210 K CB 0.605 33.302 32.500 0.328 0.000 0.956 210 K HN 0.343 nan 8.250 nan 0.000 0.495 211 G N 1.820 110.637 108.800 0.029 0.000 4.644 211 G HA2 0.129 4.088 3.960 -0.001 0.000 0.307 211 G HA3 0.129 4.088 3.960 -0.001 0.000 0.307 211 G C 0.246 175.119 174.900 -0.046 0.000 1.331 211 G CA -0.344 44.723 45.100 -0.055 0.000 1.059 211 G HN 0.731 nan 8.290 nan 0.000 0.590 212 Y N -1.686 118.599 120.300 -0.024 0.000 2.509 212 Y HA 0.401 4.951 4.550 -0.001 0.000 0.270 212 Y C 1.170 177.023 175.900 -0.078 0.000 1.103 212 Y CA -0.727 57.346 58.100 -0.045 0.000 1.278 212 Y CB 0.261 38.695 38.460 -0.043 0.000 1.087 212 Y HN 0.078 nan 8.280 nan 0.000 0.542 213 L N 3.458 124.346 121.223 -0.557 0.000 2.672 213 L HA 0.288 4.627 4.340 -0.001 0.000 0.238 213 L C -0.274 176.462 176.870 -0.224 0.000 1.392 213 L CA -0.216 54.396 54.840 -0.380 0.000 1.238 213 L CB -0.828 40.969 42.059 -0.436 0.000 1.548 213 L HN 0.113 nan 8.230 nan 0.000 0.423 214 R N 1.559 121.953 120.500 -0.177 0.000 2.272 214 R HA 0.188 4.527 4.340 -0.001 0.000 0.334 214 R C -0.801 175.404 176.300 -0.158 0.000 1.117 214 R CA -0.327 55.705 56.100 -0.113 0.000 0.966 214 R CB 0.103 30.341 30.300 -0.104 0.000 1.049 214 R HN 0.232 nan 8.270 nan 0.000 0.477 215 Y N 0.839 121.079 120.300 -0.100 0.000 2.300 215 Y HA 0.213 4.763 4.550 -0.001 0.000 0.328 215 Y C 1.168 176.996 175.900 -0.119 0.000 1.270 215 Y CA 0.401 58.446 58.100 -0.091 0.000 1.352 215 Y CB 1.623 40.053 38.460 -0.049 0.000 1.286 215 Y HN 0.367 nan 8.280 nan 0.000 0.536 216 T N 3.191 117.784 114.554 0.065 0.000 3.097 216 T HA 0.357 4.706 4.350 -0.001 0.000 0.332 216 T C -3.063 171.682 174.700 0.074 0.000 1.269 216 T CA -1.886 60.209 62.100 -0.008 0.000 1.076 216 T CB 1.168 69.858 68.868 -0.297 0.000 1.209 216 T HN 0.172 nan 8.240 nan 0.000 0.474 217 P HA 0.100 nan 4.420 nan 0.000 0.266 217 P C -0.611 176.785 177.300 0.161 0.000 1.195 217 P CA -0.103 63.071 63.100 0.123 0.000 0.768 217 P CB 0.307 32.070 31.700 0.105 0.000 0.838 218 Q N 3.882 123.784 119.800 0.170 0.000 2.263 218 Q HA 0.058 4.398 4.340 -0.001 0.000 0.289 218 Q C -1.856 174.255 176.000 0.184 0.000 1.061 218 Q CA -1.390 54.535 55.803 0.204 0.000 0.927 218 Q CB -0.293 28.587 28.738 0.237 0.000 1.154 218 Q HN 0.306 nan 8.270 nan 0.000 0.378 219 P HA -0.075 nan 4.420 nan 0.000 0.262 219 P C -0.994 176.373 177.300 0.110 0.000 1.182 219 P CA 0.152 63.352 63.100 0.168 0.000 0.761 219 P CB 0.352 32.158 31.700 0.178 0.000 0.795 220 K N 3.025 123.470 120.400 0.075 0.000 2.034 220 K HA 0.120 4.439 4.320 -0.001 0.000 0.225 220 K C 0.122 176.746 176.600 0.040 0.000 1.190 220 K CA -0.028 56.289 56.287 0.050 0.000 1.152 220 K CB -1.117 31.403 32.500 0.033 0.000 1.300 220 K HN 0.447 nan 8.250 nan 0.000 0.268 221 S N 0.000 115.730 115.700 0.051 0.000 2.498 221 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 221 S CA 0.000 58.225 58.200 0.042 0.000 1.107 221 S CB 0.000 63.232 63.200 0.054 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517