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 3znb_1_A DATA FIRST_RESID 20 DATA SEQUENCE KSVKISDDIS ITQLSDKVYT YVSLAEIEXX GMVPSNGMIV INNHQAALLD DATA SEQUENCE TPINDAQTET LVNWVADSLH AKVTTFIPNH WHGDCIGGLG YLQKKGVQSY DATA SEQUENCE ANQMTIDLAK EKGLPVPEHG FTDSLTVSLD GMPLQCYYLG GGHATDNIVV DATA SEQUENCE WLPTENILFG GCMLKDNQAT SIGNISDADV TAWPKTLDKV KAKFPSARYV DATA SEQUENCE VPGHGDYGGT ELIEHTKQIV NQYIESTXK 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.620 176.600 0.033 0.000 0.988 20 K CA 0.000 56.306 56.287 0.032 0.000 0.838 20 K CB 0.000 32.522 32.500 0.037 0.000 1.064 21 S N 2.147 117.857 115.700 0.018 0.000 2.549 21 S HA 0.523 4.993 4.470 -0.000 0.000 0.283 21 S C 0.204 174.802 174.600 -0.004 0.000 1.320 21 S CA 0.316 58.520 58.200 0.005 0.000 1.058 21 S CB 0.516 nan 63.200 nan 0.000 0.882 21 S HN 0.779 nan 8.310 nan 0.000 0.498 22 V N 1.207 121.103 119.914 -0.029 0.000 2.380 22 V HA 0.799 4.919 4.120 -0.000 0.000 0.286 22 V C 0.314 176.329 176.094 -0.132 0.000 1.015 22 V CA -0.764 61.508 62.300 -0.047 0.000 0.834 22 V CB 0.411 32.236 31.823 0.003 0.000 1.009 22 V HN 1.158 nan 8.190 nan 0.000 0.428 23 K N 4.287 124.628 120.400 -0.097 0.000 2.436 23 K HA 0.508 4.827 4.320 -0.000 0.000 0.282 23 K C 0.485 176.976 176.600 -0.181 0.000 1.044 23 K CA 0.788 57.000 56.287 -0.124 0.000 1.028 23 K CB 0.133 nan 32.500 nan 0.000 0.919 23 K HN 1.831 nan 8.250 nan 0.000 0.474 24 I N -1.471 118.918 120.570 -0.301 0.000 4.025 24 I HA 0.367 4.537 4.170 -0.000 0.000 0.336 24 I C 0.351 176.343 176.117 -0.208 0.000 1.390 24 I CA -0.025 61.041 61.300 -0.390 0.000 1.099 24 I CB 0.566 37.949 38.000 -1.028 0.000 1.049 24 I HN 0.494 nan 8.210 nan 0.000 0.394 25 S N -0.187 115.424 115.700 -0.149 0.000 2.645 25 S HA 0.337 4.807 4.470 -0.000 0.000 0.268 25 S C 0.387 174.943 174.600 -0.073 0.000 1.110 25 S CA 0.283 58.428 58.200 -0.090 0.000 0.823 25 S CB 0.549 63.690 63.200 -0.098 0.000 1.091 25 S HN 0.281 nan 8.310 nan 0.000 0.466 26 D N 0.358 120.729 120.400 -0.049 0.000 2.219 26 D HA 0.022 4.662 4.640 -0.000 0.000 0.205 26 D C 1.009 177.287 176.300 -0.037 0.000 0.970 26 D CA 1.786 55.763 54.000 -0.037 0.000 0.851 26 D CB -0.615 nan 40.800 nan 0.000 0.943 26 D HN 0.659 nan 8.370 nan 0.000 0.488 27 D N -1.637 118.738 120.400 -0.042 0.000 2.422 27 D HA 0.265 4.904 4.640 -0.000 0.000 0.218 27 D C 0.191 176.473 176.300 -0.030 0.000 1.047 27 D CA -0.142 53.840 54.000 -0.029 0.000 0.885 27 D CB 0.924 41.712 40.800 -0.021 0.000 1.035 27 D HN 0.465 nan 8.370 nan 0.000 0.502 28 I N 0.759 121.290 120.570 -0.065 0.000 2.377 28 I HA 0.323 4.493 4.170 -0.000 0.000 0.293 28 I C -0.201 175.833 176.117 -0.138 0.000 0.987 28 I CA -0.645 60.608 61.300 -0.078 0.000 1.185 28 I CB 1.833 39.749 38.000 -0.139 0.000 1.341 28 I HN -0.152 nan 8.210 nan 0.000 0.455 29 S N 6.925 122.561 115.700 -0.106 0.000 2.548 29 S HA 0.775 5.245 4.470 -0.000 0.000 0.286 29 S C -0.908 173.600 174.600 -0.152 0.000 1.098 29 S CA -0.778 57.331 58.200 -0.151 0.000 0.930 29 S CB 1.835 64.988 63.200 -0.078 0.000 1.070 29 S HN 0.396 nan 8.310 nan 0.000 0.480 30 I N 1.711 122.138 120.570 -0.237 0.000 2.740 30 I HA 0.573 4.743 4.170 -0.000 0.000 0.303 30 I C -0.466 175.642 176.117 -0.014 0.000 1.044 30 I CA -0.553 60.651 61.300 -0.161 0.000 1.064 30 I CB 1.819 39.555 38.000 -0.440 0.000 1.249 30 I HN 0.726 nan 8.210 nan 0.000 0.433 31 T N 3.585 118.187 114.554 0.080 0.000 2.991 31 T HA 0.262 4.612 4.350 -0.000 0.000 0.303 31 T C -0.491 174.251 174.700 0.071 0.000 1.015 31 T CA -0.515 61.634 62.100 0.082 0.000 1.007 31 T CB 2.127 71.022 68.868 0.046 0.000 1.034 31 T HN 0.584 nan 8.240 nan 0.000 0.446 32 Q N 3.078 122.885 119.800 0.012 0.000 2.286 32 Q HA 0.445 4.785 4.340 -0.000 0.000 0.257 32 Q C 0.117 175.924 176.000 -0.322 0.000 0.941 32 Q CA -0.343 55.261 55.803 -0.331 0.000 0.912 32 Q CB 0.528 29.047 28.738 -0.364 0.000 1.192 32 Q HN 0.680 nan 8.270 nan 0.000 0.410 33 L N 1.838 122.814 121.223 -0.411 0.000 2.609 33 L HA 0.277 4.617 4.340 -0.000 0.000 0.230 33 L C 0.466 177.251 176.870 -0.142 0.000 1.064 33 L CA 0.074 54.706 54.840 -0.347 0.000 0.873 33 L CB 0.439 42.179 42.059 -0.531 0.000 1.139 33 L HN 0.742 nan 8.230 nan 0.000 0.490 34 S N -3.029 112.525 115.700 -0.242 0.000 2.672 34 S HA 0.255 4.725 4.470 -0.000 0.000 0.271 34 S C -0.150 174.309 174.600 -0.234 0.000 1.171 34 S CA -0.755 57.348 58.200 -0.161 0.000 0.817 34 S CB 1.372 64.507 63.200 -0.107 0.000 1.150 34 S HN -0.042 nan 8.310 nan 0.000 0.478 35 D N 0.544 120.862 120.400 -0.137 0.000 2.224 35 D HA 0.009 4.649 4.640 -0.000 0.000 0.205 35 D C 1.318 177.573 176.300 -0.076 0.000 0.965 35 D CA 0.857 54.795 54.000 -0.103 0.000 0.852 35 D CB 0.085 40.855 40.800 -0.051 0.000 0.947 35 D HN 0.345 nan 8.370 nan 0.000 0.494 36 K N -0.217 120.133 120.400 -0.084 0.000 2.352 36 K HA 0.163 4.483 4.320 -0.000 0.000 0.194 36 K C 0.657 177.249 176.600 -0.013 0.000 1.038 36 K CA -0.002 56.266 56.287 -0.031 0.000 1.023 36 K CB 1.082 33.554 32.500 -0.046 0.000 0.840 36 K HN -0.023 nan 8.250 nan 0.000 0.519 37 V N 1.022 120.855 119.914 -0.135 0.000 2.680 37 V HA 0.582 4.702 4.120 -0.000 0.000 0.309 37 V C -1.227 174.687 176.094 -0.300 0.000 1.052 37 V CA -1.203 61.028 62.300 -0.114 0.000 0.908 37 V CB 1.376 33.120 31.823 -0.132 0.000 1.001 37 V HN 0.256 nan 8.190 nan 0.000 0.431 38 Y N 0.805 121.065 120.300 -0.066 0.000 2.524 38 Y HA 0.656 5.206 4.550 -0.000 0.000 0.347 38 Y C 0.231 176.063 175.900 -0.114 0.000 1.005 38 Y CA -0.677 57.389 58.100 -0.055 0.000 1.025 38 Y CB 2.460 40.956 38.460 0.061 0.000 1.275 38 Y HN 0.584 nan 8.280 nan 0.000 0.460 39 T N 2.656 117.210 114.554 0.000 0.000 2.812 39 T HA 0.570 4.920 4.350 -0.000 0.000 0.282 39 T C -1.296 173.375 174.700 -0.048 0.000 0.990 39 T CA -0.496 61.514 62.100 -0.150 0.000 0.960 39 T CB 0.106 68.786 68.868 -0.313 0.000 0.948 39 T HN 0.504 nan 8.240 nan 0.000 0.438 40 Y N 2.687 122.933 120.300 -0.090 0.000 2.568 40 Y HA 0.859 5.409 4.550 -0.000 0.000 0.327 40 Y C -1.260 174.605 175.900 -0.057 0.000 1.163 40 Y CA -1.418 56.629 58.100 -0.089 0.000 1.219 40 Y CB 1.024 39.421 38.460 -0.105 0.000 1.308 40 Y HN 0.332 nan 8.280 nan 0.000 0.503 41 V N 2.647 122.607 119.914 0.077 0.000 2.482 41 V HA 0.450 4.569 4.120 -0.000 0.000 0.295 41 V C -0.735 175.455 176.094 0.161 0.000 1.026 41 V CA -0.565 61.757 62.300 0.037 0.000 0.856 41 V CB 1.327 33.159 31.823 0.014 0.000 1.001 41 V HN 0.991 nan 8.190 nan 0.000 0.424 42 S N 5.837 121.664 115.700 0.213 0.000 2.501 42 S HA 0.866 5.336 4.470 -0.000 0.000 0.301 42 S C -1.005 173.655 174.600 0.100 0.000 1.096 42 S CA -0.662 57.632 58.200 0.158 0.000 1.063 42 S CB 1.720 65.037 63.200 0.195 0.000 1.042 42 S HN 0.375 nan 8.310 nan 0.000 0.494 43 L N 2.205 123.460 121.223 0.055 0.000 2.331 43 L HA 0.868 5.208 4.340 -0.000 0.000 0.275 43 L C 0.088 176.976 176.870 0.030 0.000 1.022 43 L CA -0.214 54.650 54.840 0.040 0.000 0.812 43 L CB 1.683 43.754 42.059 0.020 0.000 1.257 43 L HN 1.066 nan 8.230 nan 0.000 0.435 44 A N 1.134 123.970 122.820 0.026 0.000 2.459 44 A HA 0.745 5.064 4.320 -0.000 0.000 0.296 44 A C -0.476 177.112 177.584 0.006 0.000 1.039 44 A CA -0.322 51.725 52.037 0.017 0.000 0.698 44 A CB 1.040 nan 19.000 nan 0.000 1.261 44 A HN 0.668 nan 8.150 nan 0.000 0.405 45 E N 0.969 121.170 120.200 0.002 0.000 2.338 45 E HA 0.661 5.010 4.350 -0.000 0.000 0.272 45 E C 0.195 176.793 176.600 -0.002 0.000 1.029 45 E CA 0.556 56.954 56.400 -0.003 0.000 0.872 45 E CB 0.113 nan 29.700 nan 0.000 1.015 45 E HN 1.671 nan 8.360 nan 0.000 0.417 46 I N -1.913 118.653 120.570 -0.007 0.000 1.478 46 I HA 0.376 4.546 4.170 -0.000 0.000 0.341 46 I C 0.649 176.760 176.117 -0.010 0.000 0.416 46 I CA -0.864 60.432 61.300 -0.007 0.000 3.280 46 I CB -0.050 37.944 38.000 -0.010 0.000 1.576 46 I HN 0.447 nan 8.210 nan 0.000 0.544 51 M N 3.928 123.518 119.600 -0.016 0.000 3.136 51 M HA 0.449 4.928 4.480 -0.000 0.000 0.240 51 M C -0.023 176.270 176.300 -0.012 0.000 1.138 51 M CA -0.778 54.516 55.300 -0.010 0.000 0.866 51 M CB 0.480 33.076 32.600 -0.007 0.000 1.340 51 M HN 0.424 nan 8.290 nan 0.000 0.539 52 V N 4.022 123.921 119.914 -0.026 0.000 2.788 52 V HA 0.332 4.451 4.120 -0.000 0.000 0.307 52 V C -2.131 173.965 176.094 0.002 0.000 1.069 52 V CA -0.701 61.573 62.300 -0.044 0.000 1.173 52 V CB 0.745 32.499 31.823 -0.114 0.000 0.925 52 V HN 0.563 nan 8.190 nan 0.000 0.492 53 P HA 0.460 nan 4.420 nan 0.000 0.303 53 P C -1.526 175.933 177.300 0.266 0.000 1.350 53 P CA -0.520 62.642 63.100 0.105 0.000 0.880 53 P CB 1.667 33.413 31.700 0.077 0.000 1.018 54 S N 2.522 118.355 115.700 0.223 0.000 2.503 54 S HA 0.544 5.013 4.470 -0.000 0.000 0.301 54 S C -0.289 174.304 174.600 -0.012 0.000 1.087 54 S CA -0.638 57.681 58.200 0.198 0.000 1.042 54 S CB 0.759 64.084 63.200 0.208 0.000 1.043 54 S HN 0.353 nan 8.310 nan 0.000 0.489 55 N N 0.746 119.362 118.700 -0.140 0.000 2.472 55 N HA 0.826 5.566 4.740 -0.000 0.000 0.289 55 N C 0.108 175.364 175.510 -0.424 0.000 1.156 55 N CA -0.476 52.383 53.050 -0.319 0.000 0.940 55 N CB 1.580 39.982 38.487 -0.143 0.000 1.200 55 N HN 0.821 nan 8.380 nan 0.000 0.511 56 G N -0.657 107.548 108.800 -0.992 0.000 2.600 56 G HA2 0.582 4.542 3.960 -0.000 0.000 0.293 56 G HA3 0.582 4.542 3.960 -0.000 0.000 0.293 56 G C -1.303 173.092 174.900 -0.842 0.000 1.408 56 G CA -0.497 44.138 45.100 -0.775 0.000 0.782 56 G HN 0.244 nan 8.290 nan 0.000 0.482 57 M N -0.384 118.958 119.600 -0.429 0.000 2.796 57 M HA 0.654 5.133 4.480 -0.000 0.000 0.303 57 M C -0.851 175.518 176.300 0.115 0.000 1.240 57 M CA -0.840 54.310 55.300 -0.250 0.000 0.831 57 M CB 1.657 34.024 32.600 -0.389 0.000 1.750 57 M HN 0.383 nan 8.290 nan 0.000 0.484 58 I N 1.272 121.917 120.570 0.125 0.000 2.531 58 I HA 0.336 4.506 4.170 -0.000 0.000 0.283 58 I C -1.173 175.033 176.117 0.149 0.000 1.083 58 I CA -0.575 60.823 61.300 0.163 0.000 1.071 58 I CB 1.970 40.080 38.000 0.184 0.000 1.210 58 I HN 0.222 nan 8.210 nan 0.000 0.450 59 V N 6.696 126.669 119.914 0.097 0.000 2.370 59 V HA 0.482 4.602 4.120 -0.000 0.000 0.283 59 V C 0.210 176.342 176.094 0.064 0.000 1.023 59 V CA -0.459 61.882 62.300 0.068 0.000 0.857 59 V CB 1.698 33.533 31.823 0.021 0.000 0.985 59 V HN 0.418 nan 8.190 nan 0.000 0.443 60 I N 4.207 124.818 120.570 0.070 0.000 2.460 60 I HA 0.585 4.755 4.170 -0.000 0.000 0.298 60 I C -0.349 175.768 176.117 -0.001 0.000 0.989 60 I CA -0.443 60.878 61.300 0.036 0.000 1.173 60 I CB 1.891 39.919 38.000 0.047 0.000 1.338 60 I HN 0.745 nan 8.210 nan 0.000 0.456 61 N N 4.252 122.941 118.700 -0.018 0.000 2.864 61 N HA 0.185 4.925 4.740 -0.000 0.000 0.247 61 N C -0.822 174.675 175.510 -0.021 0.000 1.071 61 N CA -0.289 52.742 53.050 -0.031 0.000 1.056 61 N CB 0.829 39.305 38.487 -0.019 0.000 1.661 61 N HN 0.520 nan 8.380 nan 0.000 0.570 62 N N 3.424 122.098 118.700 -0.043 0.000 2.727 62 N HA -0.216 4.523 4.740 -0.000 0.000 0.249 62 N C -0.897 174.693 175.510 0.134 0.000 1.048 62 N CA 1.452 54.525 53.050 0.039 0.000 0.714 62 N CB -1.520 37.003 38.487 0.060 0.000 0.959 62 N HN 0.794 nan 8.380 nan 0.000 0.544 63 H N -2.712 116.366 119.070 0.014 0.000 2.820 63 H HA -0.203 4.353 4.556 -0.000 0.000 0.295 63 H C -0.128 175.207 175.328 0.012 0.000 1.187 63 H CA 1.218 57.275 56.048 0.014 0.000 1.144 63 H CB -1.442 28.328 29.762 0.014 0.000 1.354 63 H HN 0.586 nan 8.280 nan 0.000 0.395 64 Q N -0.323 119.524 119.800 0.078 0.000 2.356 64 Q HA 0.771 5.111 4.340 -0.000 0.000 0.270 64 Q C -0.559 175.469 176.000 0.046 0.000 1.058 64 Q CA -0.341 55.500 55.803 0.064 0.000 0.802 64 Q CB 2.862 31.635 28.738 0.058 0.000 1.303 64 Q HN 0.390 nan 8.270 nan 0.000 0.444 65 A N 1.214 124.067 122.820 0.054 0.000 2.365 65 A HA 0.869 5.189 4.320 -0.000 0.000 0.318 65 A C -1.233 176.402 177.584 0.086 0.000 1.091 65 A CA -0.528 51.543 52.037 0.058 0.000 0.763 65 A CB 1.506 20.532 19.000 0.044 0.000 1.248 65 A HN 0.679 nan 8.150 nan 0.000 0.442 66 A N 1.694 124.569 122.820 0.091 0.000 2.287 66 A HA 0.626 4.946 4.320 -0.000 0.000 0.317 66 A C -0.868 176.805 177.584 0.149 0.000 1.220 66 A CA -0.425 51.683 52.037 0.117 0.000 0.835 66 A CB 0.508 19.554 19.000 0.076 0.000 1.180 66 A HN 1.215 nan 8.150 nan 0.000 0.500 67 L N 3.549 124.909 121.223 0.228 0.000 2.276 67 L HA 0.508 4.848 4.340 -0.000 0.000 0.286 67 L C -0.739 176.316 176.870 0.309 0.000 1.061 67 L CA -0.123 54.893 54.840 0.294 0.000 0.807 67 L CB 0.742 43.027 42.059 0.375 0.000 1.177 67 L HN 0.600 nan 8.230 nan 0.000 0.429 68 L N 5.483 126.851 121.223 0.241 0.000 2.283 68 L HA 0.472 4.812 4.340 -0.000 0.000 0.281 68 L C -0.900 176.184 176.870 0.356 0.000 1.033 68 L CA -0.671 54.282 54.840 0.188 0.000 0.848 68 L CB 0.524 42.697 42.059 0.191 0.000 1.226 68 L HN 0.673 nan 8.230 nan 0.000 0.429 69 D N 0.308 120.948 120.400 0.398 0.000 10.664 69 D HA -0.105 4.535 4.640 -0.000 0.000 0.333 69 D C -0.346 176.377 176.300 0.704 0.000 3.148 69 D CA 0.857 55.189 54.000 0.554 0.000 2.717 69 D CB 0.322 41.376 40.800 0.423 0.000 1.239 69 D HN 0.670 nan 8.370 nan 0.000 0.949 70 T N -1.548 113.325 114.554 0.533 0.000 2.940 70 T HA 0.853 5.202 4.350 -0.000 0.000 0.288 70 T C -2.719 172.135 174.700 0.257 0.000 1.045 70 T CA -1.763 60.511 62.100 0.289 0.000 1.018 70 T CB 2.229 71.107 68.868 0.017 0.000 1.151 70 T HN 0.041 nan 8.240 nan 0.000 0.529 71 P HA 0.279 nan 4.420 nan 0.000 0.274 71 P C 0.974 178.330 177.300 0.093 0.000 1.256 71 P CA -0.686 62.500 63.100 0.144 0.000 0.795 71 P CB 0.307 32.024 31.700 0.028 0.000 1.038 72 I N 0.059 120.679 120.570 0.085 0.000 2.479 72 I HA -0.203 3.967 4.170 -0.000 0.000 0.258 72 I C 0.741 176.881 176.117 0.039 0.000 1.165 72 I CA 1.809 63.147 61.300 0.063 0.000 1.422 72 I CB -0.861 37.168 38.000 0.050 0.000 1.087 72 I HN 0.459 nan 8.210 nan 0.000 0.441 73 N N -2.471 116.237 118.700 0.013 0.000 3.277 73 N HA 0.059 4.799 4.740 -0.000 0.000 0.278 73 N C 0.182 175.668 175.510 -0.041 0.000 1.544 73 N CA -0.335 52.713 53.050 -0.005 0.000 0.869 73 N CB 0.103 38.586 38.487 -0.006 0.000 1.584 73 N HN -0.252 nan 8.380 nan 0.000 0.564 74 D N 0.535 120.910 120.400 -0.041 0.000 2.117 74 D HA -0.034 4.606 4.640 -0.000 0.000 0.197 74 D C 1.790 177.956 176.300 -0.224 0.000 0.987 74 D CA 2.195 56.144 54.000 -0.086 0.000 0.829 74 D CB -0.587 40.206 40.800 -0.011 0.000 0.961 74 D HN 0.658 nan 8.370 nan 0.000 0.460 75 A N 1.149 123.877 122.820 -0.153 0.000 1.851 75 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 75 A C 2.129 179.599 177.584 -0.190 0.000 1.195 75 A CA 1.719 53.654 52.037 -0.169 0.000 0.622 75 A CB -0.756 18.186 19.000 -0.098 0.000 0.831 75 A HN 0.213 nan 8.150 nan 0.000 0.444 76 Q N -0.905 118.815 119.800 -0.133 0.000 2.096 76 Q HA -0.155 4.184 4.340 -0.000 0.000 0.204 76 Q C 2.216 178.111 176.000 -0.175 0.000 0.982 76 Q CA 1.979 57.708 55.803 -0.124 0.000 0.850 76 Q CB -0.647 28.049 28.738 -0.069 0.000 0.901 76 Q HN 0.714 nan 8.270 nan 0.000 0.422 77 T N 1.146 115.587 114.554 -0.188 0.000 2.746 77 T HA -0.198 4.151 4.350 -0.000 0.000 0.267 77 T C 1.712 176.226 174.700 -0.309 0.000 1.039 77 T CA 1.553 63.541 62.100 -0.188 0.000 1.142 77 T CB -0.182 68.632 68.868 -0.090 0.000 0.866 77 T HN 0.405 nan 8.240 nan 0.000 0.444 78 E N 0.500 120.321 120.200 -0.631 0.000 2.077 78 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 78 E C 2.175 178.613 176.600 -0.269 0.000 0.989 78 E CA 1.433 57.360 56.400 -0.789 0.000 0.800 78 E CB -0.116 29.041 29.700 -0.905 0.000 0.746 78 E HN 0.389 nan 8.360 nan 0.000 0.452 79 T N 1.591 116.023 114.554 -0.203 0.000 2.684 79 T HA -0.199 4.150 4.350 -0.000 0.000 0.267 79 T C 1.770 176.449 174.700 -0.035 0.000 1.036 79 T CA 1.312 63.356 62.100 -0.094 0.000 1.148 79 T CB -0.335 68.472 68.868 -0.102 0.000 0.863 79 T HN 0.110 nan 8.240 nan 0.000 0.436 80 L N 1.314 122.482 121.223 -0.091 0.000 1.994 80 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 80 L C 2.527 179.432 176.870 0.060 0.000 1.071 80 L CA 1.559 56.362 54.840 -0.063 0.000 0.745 80 L CB -0.864 41.044 42.059 -0.252 0.000 0.892 80 L HN 0.094 nan 8.230 nan 0.000 0.431 81 V N 0.411 120.346 119.914 0.034 0.000 2.392 81 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 81 V C 2.308 178.446 176.094 0.074 0.000 1.059 81 V CA 1.888 64.241 62.300 0.088 0.000 1.051 81 V CB -1.010 30.933 31.823 0.201 0.000 0.658 81 V HN 0.524 nan 8.190 nan 0.000 0.455 82 N N -1.349 117.393 118.700 0.070 0.000 2.331 82 N HA -0.163 4.577 4.740 -0.000 0.000 0.180 82 N C 1.395 176.923 175.510 0.029 0.000 1.019 82 N CA 1.330 54.408 53.050 0.047 0.000 0.881 82 N CB -0.332 38.178 38.487 0.038 0.000 0.972 82 N HN 0.757 nan 8.380 nan 0.000 0.435 83 W N 1.531 122.777 121.300 -0.090 0.000 2.409 83 W HA -0.027 4.632 4.660 -0.001 0.000 0.299 83 W C 1.784 178.215 176.519 -0.147 0.000 1.203 83 W CA 0.651 57.928 57.345 -0.114 0.000 1.298 83 W CB -0.322 29.064 29.460 -0.123 0.000 1.127 83 W HN -0.248 nan 8.180 nan 0.000 0.528 84 V N 1.724 121.552 119.914 -0.144 0.000 2.332 84 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 84 V C 2.457 178.320 176.094 -0.386 0.000 1.055 84 V CA 2.139 64.233 62.300 -0.343 0.000 1.038 84 V CB -1.854 29.926 31.823 -0.072 0.000 0.651 84 V HN 0.346 nan 8.190 nan 0.000 0.450 85 A N 0.171 122.857 122.820 -0.222 0.000 1.821 85 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 85 A C 2.053 179.505 177.584 -0.221 0.000 1.214 85 A CA 1.800 53.747 52.037 -0.150 0.000 0.608 85 A CB -0.911 18.056 19.000 -0.054 0.000 0.862 85 A HN 0.488 nan 8.150 nan 0.000 0.448 86 D N -0.153 120.120 120.400 -0.211 0.000 2.126 86 D HA -0.117 4.522 4.640 -0.000 0.000 0.190 86 D C 2.297 178.336 176.300 -0.435 0.000 1.001 86 D CA 1.963 55.846 54.000 -0.196 0.000 0.841 86 D CB -0.344 40.374 40.800 -0.138 0.000 0.949 86 D HN 0.392 nan 8.370 nan 0.000 0.446 87 S N -0.368 114.864 115.700 -0.779 0.000 2.355 87 S HA 0.128 4.598 4.470 -0.000 0.000 0.216 87 S C 2.084 175.960 174.600 -1.207 0.000 1.037 87 S CA 0.005 57.595 58.200 -1.017 0.000 0.955 87 S CB 0.008 62.396 63.200 -1.353 0.000 0.877 87 S HN 0.154 nan 8.310 nan 0.000 0.488 88 L N 0.878 121.426 121.223 -1.124 0.000 2.551 88 L HA 0.086 4.426 4.340 -0.000 0.000 0.228 88 L C -0.224 176.351 176.870 -0.492 0.000 1.153 88 L CA 0.516 54.907 54.840 -0.749 0.000 0.851 88 L CB -0.802 40.861 42.059 -0.660 0.000 0.959 88 L HN 0.507 nan 8.230 nan 0.000 0.451 89 H N -1.269 117.681 119.070 -0.200 0.000 2.692 89 H HA -0.091 4.464 4.556 -0.001 0.000 0.316 89 H C 0.060 175.424 175.328 0.061 0.000 1.176 89 H CA 0.133 56.154 56.048 -0.046 0.000 1.142 89 H CB -1.294 28.481 29.762 0.021 0.000 1.475 89 H HN 0.489 nan 8.280 nan 0.000 0.423 90 A N 1.027 123.861 122.820 0.023 0.000 2.520 90 A HA 0.585 4.905 4.320 -0.000 0.000 0.298 90 A C -0.504 177.091 177.584 0.018 0.000 1.051 90 A CA -0.746 51.322 52.037 0.051 0.000 0.690 90 A CB 1.633 20.626 19.000 -0.011 0.000 1.281 90 A HN 0.309 nan 8.150 nan 0.000 0.402 91 K N 1.937 122.365 120.400 0.046 0.000 2.235 91 K HA 0.596 4.916 4.320 -0.000 0.000 0.266 91 K C -1.100 175.527 176.600 0.045 0.000 0.980 91 K CA -0.495 55.812 56.287 0.034 0.000 0.849 91 K CB 1.518 34.037 32.500 0.033 0.000 1.098 91 K HN 0.363 nan 8.250 nan 0.000 0.445 92 V N 4.636 124.579 119.914 0.047 0.000 2.450 92 V HA -0.003 4.117 4.120 -0.000 0.000 0.281 92 V C 1.173 177.310 176.094 0.072 0.000 1.019 92 V CA 0.578 62.921 62.300 0.072 0.000 1.062 92 V CB 0.468 32.344 31.823 0.089 0.000 0.979 92 V HN 1.099 nan 8.190 nan 0.000 0.477 93 T N -0.024 114.585 114.554 0.092 0.000 3.004 93 T HA 0.192 4.542 4.350 -0.000 0.000 0.266 93 T C 0.559 175.349 174.700 0.148 0.000 0.986 93 T CA 0.003 62.161 62.100 0.096 0.000 0.902 93 T CB 0.458 69.377 68.868 0.086 0.000 1.118 93 T HN 0.549 nan 8.240 nan 0.000 0.522 94 T N 1.765 116.427 114.554 0.180 0.000 2.909 94 T HA 0.682 5.031 4.350 -0.000 0.000 0.299 94 T C -2.187 172.707 174.700 0.324 0.000 1.073 94 T CA -0.543 61.708 62.100 0.253 0.000 0.999 94 T CB 2.214 71.201 68.868 0.198 0.000 1.098 94 T HN 0.232 nan 8.240 nan 0.000 0.477 95 F N 2.638 122.711 119.950 0.206 0.000 2.588 95 F HA 0.728 5.255 4.527 -0.000 0.000 0.314 95 F C -2.037 173.909 175.800 0.243 0.000 1.134 95 F CA -1.287 56.827 58.000 0.189 0.000 0.961 95 F CB 1.028 40.113 39.000 0.142 0.000 1.239 95 F HN 0.460 nan 8.300 nan 0.000 0.448 96 I N 8.157 128.291 120.570 -0.728 0.000 2.468 96 I HA 0.386 4.556 4.170 -0.000 0.000 0.285 96 I C -2.572 173.095 176.117 -0.749 0.000 1.039 96 I CA -1.852 59.152 61.300 -0.494 0.000 1.074 96 I CB 2.342 40.281 38.000 -0.102 0.000 1.228 96 I HN 0.341 nan 8.210 nan 0.000 0.436 97 P HA 0.158 nan 4.420 nan 0.000 0.286 97 P C -0.245 177.028 177.300 -0.046 0.000 1.261 97 P CA -0.441 62.533 63.100 -0.210 0.000 0.821 97 P CB 1.760 33.510 31.700 0.083 0.000 1.013 98 N N 1.422 120.096 118.700 -0.043 0.000 2.216 98 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 98 N C 0.344 175.920 175.510 0.110 0.000 1.017 98 N CA 1.025 54.067 53.050 -0.013 0.000 0.861 98 N CB 0.174 38.614 38.487 -0.079 0.000 0.986 98 N HN 0.668 nan 8.380 nan 0.000 0.428 99 H N -3.522 115.534 119.070 -0.024 0.000 2.876 99 H HA -0.015 4.541 4.556 -0.001 0.000 0.284 99 H C 0.241 175.555 175.328 -0.024 0.000 1.445 99 H CA -0.663 55.352 56.048 -0.054 0.000 1.141 99 H CB -0.725 28.922 29.762 -0.191 0.000 1.816 99 H HN 0.145 nan 8.280 nan 0.000 0.511 100 W N 0.982 122.277 121.300 -0.008 0.000 2.721 100 W HA 0.093 4.752 4.660 -0.001 0.000 0.245 100 W C -0.703 175.848 176.519 0.054 0.000 1.276 100 W CA 0.120 57.464 57.345 -0.002 0.000 1.342 100 W CB -1.252 28.214 29.460 0.010 0.000 1.135 100 W HN 0.436 nan 8.180 nan 0.000 0.654 101 H N 0.123 118.882 119.070 -0.519 0.000 2.790 101 H HA 0.137 4.693 4.556 -0.000 0.000 0.358 101 H C 1.932 177.174 175.328 -0.143 0.000 1.103 101 H CA 0.096 55.893 56.048 -0.417 0.000 1.426 101 H CB 1.276 30.840 29.762 -0.329 0.000 1.424 101 H HN 0.030 nan 8.280 nan 0.000 0.599 102 G N 2.008 110.873 108.800 0.108 0.000 2.503 102 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.221 102 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.221 102 G C 1.072 176.023 174.900 0.086 0.000 1.131 102 G CA 1.205 46.363 45.100 0.097 0.000 0.756 102 G HN 0.852 nan 8.290 nan 0.000 0.572 103 D N -0.529 119.919 120.400 0.080 0.000 2.338 103 D HA 0.058 4.698 4.640 -0.000 0.000 0.239 103 D C 1.562 177.917 176.300 0.092 0.000 1.095 103 D CA 0.210 54.275 54.000 0.108 0.000 0.888 103 D CB -0.543 40.354 40.800 0.162 0.000 0.899 103 D HN 0.350 nan 8.370 nan 0.000 0.525 104 C N -0.305 119.028 119.300 0.055 0.000 2.683 104 C HA 0.295 4.754 4.460 -0.000 0.000 0.491 104 C C 1.926 177.068 174.990 0.253 0.000 1.342 104 C CA -0.293 58.770 59.018 0.075 0.000 2.476 104 C CB 0.045 27.685 27.740 -0.167 0.000 3.150 104 C HN 0.495 nan 8.230 nan 0.000 0.551 105 I N -0.973 119.709 120.570 0.186 0.000 4.102 105 I HA 0.412 4.582 4.170 -0.000 0.000 0.325 105 I C 1.696 177.865 176.117 0.085 0.000 1.471 105 I CA 0.552 61.966 61.300 0.191 0.000 1.133 105 I CB -0.655 37.477 38.000 0.219 0.000 1.184 105 I HN 0.100 nan 8.210 nan 0.000 0.451 106 G N 1.908 110.759 108.800 0.085 0.000 2.517 106 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.222 106 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.222 106 G C 1.281 176.194 174.900 0.022 0.000 1.109 106 G CA 1.032 46.167 45.100 0.059 0.000 0.746 106 G HN 0.591 nan 8.290 nan 0.000 0.576 107 G N -0.439 108.352 108.800 -0.016 0.000 3.575 107 G HA2 0.300 4.259 3.960 -0.000 0.000 0.273 107 G HA3 0.300 4.259 3.960 -0.000 0.000 0.273 107 G C 1.223 176.067 174.900 -0.093 0.000 1.053 107 G CA 0.158 45.238 45.100 -0.032 0.000 0.803 107 G HN 0.283 nan 8.290 nan 0.000 0.528 108 L N 1.437 122.564 121.223 -0.159 0.000 2.046 108 L HA 0.118 4.457 4.340 -0.000 0.000 0.208 108 L C 2.601 179.406 176.870 -0.109 0.000 1.077 108 L CA 2.462 57.160 54.840 -0.237 0.000 0.747 108 L CB -0.729 41.249 42.059 -0.135 0.000 0.896 108 L HN 0.151 nan 8.230 nan 0.000 0.432 109 G N -1.377 107.404 108.800 -0.031 0.000 2.476 109 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.218 109 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.218 109 G C 1.592 176.493 174.900 0.001 0.000 1.164 109 G CA 1.183 46.279 45.100 -0.007 0.000 0.768 109 G HN 0.581 nan 8.290 nan 0.000 0.560 110 Y N 1.201 121.455 120.300 -0.077 0.000 2.145 110 Y HA -0.033 4.517 4.550 -0.001 0.000 0.286 110 Y C 2.541 178.397 175.900 -0.073 0.000 1.145 110 Y CA 1.395 59.455 58.100 -0.067 0.000 1.148 110 Y CB -0.380 38.039 38.460 -0.069 0.000 0.981 110 Y HN 0.125 nan 8.280 nan 0.000 0.507 111 L N 0.179 121.218 121.223 -0.306 0.000 2.012 111 L HA -0.292 4.048 4.340 -0.000 0.000 0.210 111 L C 2.609 179.311 176.870 -0.279 0.000 1.073 111 L CA 1.898 56.517 54.840 -0.369 0.000 0.748 111 L CB -0.732 41.176 42.059 -0.251 0.000 0.891 111 L HN 0.345 nan 8.230 nan 0.000 0.431 112 Q N -0.127 119.562 119.800 -0.184 0.000 2.124 112 Q HA -0.262 4.077 4.340 -0.000 0.000 0.202 112 Q C 2.219 178.133 176.000 -0.144 0.000 0.977 112 Q CA 1.484 57.211 55.803 -0.126 0.000 0.850 112 Q CB -0.110 28.578 28.738 -0.083 0.000 0.901 112 Q HN 0.399 nan 8.270 nan 0.000 0.429 113 K N 0.524 120.817 120.400 -0.178 0.000 2.147 113 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 113 K C 1.794 178.267 176.600 -0.212 0.000 1.049 113 K CA 0.804 56.995 56.287 -0.160 0.000 0.936 113 K CB 0.220 32.642 32.500 -0.130 0.000 0.722 113 K HN -0.095 nan 8.250 nan 0.000 0.446 114 K N -0.605 119.581 120.400 -0.356 0.000 2.487 114 K HA 0.016 4.336 4.320 -0.000 0.000 0.192 114 K C 0.563 177.059 176.600 -0.173 0.000 1.027 114 K CA 0.845 56.938 56.287 -0.323 0.000 1.054 114 K CB 0.727 32.898 32.500 -0.549 0.000 0.824 114 K HN 0.412 nan 8.250 nan 0.000 0.510 115 G N 1.207 109.928 108.800 -0.133 0.000 2.149 115 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.235 115 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.235 115 G C 0.023 174.900 174.900 -0.038 0.000 1.018 115 G CA 0.096 45.154 45.100 -0.070 0.000 0.728 115 G HN 0.098 nan 8.290 nan 0.000 0.508 116 V N 1.142 121.028 119.914 -0.047 0.000 2.530 116 V HA 0.290 4.409 4.120 -0.000 0.000 0.282 116 V C 0.914 177.046 176.094 0.063 0.000 1.048 116 V CA -0.093 62.220 62.300 0.021 0.000 0.997 116 V CB 1.519 33.354 31.823 0.019 0.000 0.987 116 V HN 0.472 nan 8.190 nan 0.000 0.477 117 Q N 2.960 122.830 119.800 0.117 0.000 2.288 117 Q HA 0.450 4.790 4.340 -0.000 0.000 0.254 117 Q C -0.138 175.965 176.000 0.171 0.000 0.932 117 Q CA -0.190 55.680 55.803 0.113 0.000 0.902 117 Q CB 1.463 30.301 28.738 0.167 0.000 1.203 117 Q HN 0.904 nan 8.270 nan 0.000 0.415 118 S N 1.646 117.366 115.700 0.032 0.000 2.536 118 S HA 0.732 5.201 4.470 -0.000 0.000 0.298 118 S C -1.236 173.329 174.600 -0.058 0.000 1.083 118 S CA -0.753 57.540 58.200 0.155 0.000 0.995 118 S CB 0.960 64.323 63.200 0.271 0.000 1.058 118 S HN 0.460 nan 8.310 nan 0.000 0.488 119 Y N -0.266 120.156 120.300 0.203 0.000 2.524 119 Y HA 0.824 5.374 4.550 0.000 0.000 0.347 119 Y C 0.130 176.146 175.900 0.192 0.000 1.005 119 Y CA -0.659 57.581 58.100 0.234 0.000 1.025 119 Y CB 2.308 40.895 38.460 0.212 0.000 1.275 119 Y HN 1.218 nan 8.280 nan 0.000 0.460 120 A N 1.682 124.732 122.820 0.383 0.000 2.586 120 A HA 0.449 4.768 4.320 -0.000 0.000 0.291 120 A C -1.533 175.939 177.584 -0.187 0.000 1.062 120 A CA -0.997 51.150 52.037 0.183 0.000 0.666 120 A CB 1.126 20.180 19.000 0.090 0.000 1.281 120 A HN 0.669 nan 8.150 nan 0.000 0.421 121 N N 0.118 118.515 118.700 -0.505 0.000 2.407 121 N HA 0.010 4.749 4.740 -0.000 0.000 0.250 121 N C 0.914 176.152 175.510 -0.453 0.000 1.236 121 N CA 0.484 52.999 53.050 -0.892 0.000 0.879 121 N CB 1.152 39.320 38.487 -0.531 0.000 1.088 121 N HN 0.692 nan 8.380 nan 0.000 0.450 122 Q N 3.267 122.814 119.800 -0.421 0.000 2.096 122 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 122 Q C 1.785 177.667 176.000 -0.196 0.000 0.982 122 Q CA 1.927 57.597 55.803 -0.222 0.000 0.850 122 Q CB -0.150 28.486 28.738 -0.171 0.000 0.901 122 Q HN 0.825 nan 8.270 nan 0.000 0.422 123 M N -0.968 118.479 119.600 -0.257 0.000 2.106 123 M HA -0.232 4.248 4.480 -0.000 0.000 0.259 123 M C 1.935 178.160 176.300 -0.126 0.000 1.068 123 M CA 2.018 57.192 55.300 -0.210 0.000 1.100 123 M CB -0.435 31.990 32.600 -0.292 0.000 1.351 123 M HN 0.204 nan 8.290 nan 0.000 0.404 124 T N 0.850 115.350 114.554 -0.089 0.000 2.701 124 T HA -0.047 4.303 4.350 -0.000 0.000 0.263 124 T C 1.755 176.452 174.700 -0.004 0.000 1.040 124 T CA 1.230 63.350 62.100 0.033 0.000 1.147 124 T CB -0.274 68.634 68.868 0.068 0.000 0.865 124 T HN 0.305 nan 8.240 nan 0.000 0.426 125 I N 1.705 122.252 120.570 -0.038 0.000 2.145 125 I HA -0.257 3.913 4.170 -0.000 0.000 0.244 125 I C 2.278 178.355 176.117 -0.065 0.000 1.075 125 I CA 1.497 62.775 61.300 -0.037 0.000 1.332 125 I CB -0.607 37.363 38.000 -0.051 0.000 1.033 125 I HN 0.220 nan 8.210 nan 0.000 0.410 126 D N 0.898 121.241 120.400 -0.095 0.000 2.117 126 D HA -0.125 4.514 4.640 -0.000 0.000 0.197 126 D C 2.375 178.578 176.300 -0.161 0.000 0.987 126 D CA 1.190 55.122 54.000 -0.114 0.000 0.829 126 D CB -0.259 40.471 40.800 -0.118 0.000 0.961 126 D HN 0.323 nan 8.370 nan 0.000 0.460 127 L N 0.701 121.791 121.223 -0.221 0.000 2.027 127 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 127 L C 2.592 179.245 176.870 -0.362 0.000 1.074 127 L CA 1.095 55.687 54.840 -0.413 0.000 0.745 127 L CB -0.421 41.222 42.059 -0.694 0.000 0.898 127 L HN -0.035 nan 8.230 nan 0.000 0.433 128 A N -0.064 122.654 122.820 -0.170 0.000 1.908 128 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 128 A C 2.334 179.869 177.584 -0.080 0.000 1.181 128 A CA 2.056 54.061 52.037 -0.053 0.000 0.627 128 A CB -0.473 18.558 19.000 0.051 0.000 0.818 128 A HN 0.295 nan 8.150 nan 0.000 0.445 129 K N -0.046 120.302 120.400 -0.087 0.000 1.977 129 K HA -0.241 4.079 4.320 -0.000 0.000 0.218 129 K C 2.098 178.643 176.600 -0.091 0.000 1.051 129 K CA 1.983 58.225 56.287 -0.076 0.000 0.953 129 K CB -0.295 32.160 32.500 -0.074 0.000 0.727 129 K HN 0.773 nan 8.250 nan 0.000 0.445 130 E N 0.467 120.593 120.200 -0.123 0.000 2.267 130 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 130 E C 1.064 177.588 176.600 -0.126 0.000 0.998 130 E CA 1.293 57.620 56.400 -0.121 0.000 0.830 130 E CB -0.090 29.526 29.700 -0.140 0.000 0.751 130 E HN 0.243 nan 8.360 nan 0.000 0.491 131 K N 0.132 120.439 120.400 -0.156 0.000 2.458 131 K HA 0.111 4.431 4.320 -0.000 0.000 0.194 131 K C 0.978 177.547 176.600 -0.052 0.000 1.024 131 K CA 0.363 56.574 56.287 -0.127 0.000 1.108 131 K CB 0.392 32.774 32.500 -0.196 0.000 0.846 131 K HN 0.344 nan 8.250 nan 0.000 0.518 132 G N 1.715 110.488 108.800 -0.044 0.000 2.186 132 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.266 132 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.266 132 G C 0.178 175.080 174.900 0.003 0.000 0.982 132 G CA 0.318 45.407 45.100 -0.018 0.000 0.670 132 G HN 0.208 nan 8.290 nan 0.000 0.533 133 L N 0.297 121.527 121.223 0.012 0.000 2.456 133 L HA 0.398 4.737 4.340 -0.000 0.000 0.257 133 L C -1.520 175.373 176.870 0.039 0.000 1.162 133 L CA -2.185 52.685 54.840 0.050 0.000 0.808 133 L CB 0.344 42.462 42.059 0.097 0.000 1.136 133 L HN -0.125 nan 8.230 nan 0.000 0.466 134 P HA 0.014 nan 4.420 nan 0.000 0.266 134 P C -1.049 176.278 177.300 0.045 0.000 1.195 134 P CA -0.031 63.090 63.100 0.035 0.000 0.768 134 P CB 0.521 32.242 31.700 0.034 0.000 0.838 135 V N 5.686 125.613 119.914 0.021 0.000 2.357 135 V HA 0.305 4.425 4.120 -0.000 0.000 0.284 135 V C -2.091 174.015 176.094 0.019 0.000 1.018 135 V CA -2.094 60.217 62.300 0.018 0.000 0.841 135 V CB 1.276 33.090 31.823 -0.015 0.000 0.991 135 V HN 0.506 nan 8.190 nan 0.000 0.437 136 P HA 0.064 nan 4.420 nan 0.000 0.267 136 P C 0.784 178.055 177.300 -0.048 0.000 1.200 136 P CA -0.050 63.093 63.100 0.071 0.000 0.772 136 P CB 0.635 32.410 31.700 0.126 0.000 0.855 137 E N 1.858 121.958 120.200 -0.167 0.000 2.340 137 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 137 E C -0.167 176.147 176.600 -0.476 0.000 0.996 137 E CA 0.744 56.933 56.400 -0.350 0.000 0.869 137 E CB -0.052 29.362 29.700 -0.476 0.000 0.835 137 E HN 0.535 nan 8.360 nan 0.000 0.493 138 H N 0.349 119.334 119.070 -0.141 0.000 2.469 138 H HA 0.568 5.124 4.556 -0.000 0.000 0.342 138 H C -0.345 175.024 175.328 0.068 0.000 1.115 138 H CA -0.308 55.691 56.048 -0.082 0.000 1.204 138 H CB 1.856 31.472 29.762 -0.242 0.000 1.492 138 H HN 0.164 nan 8.280 nan 0.000 0.499 139 G N 2.623 111.540 108.800 0.196 0.000 2.513 139 G HA2 0.495 4.455 3.960 -0.000 0.000 0.317 139 G HA3 0.495 4.455 3.960 -0.000 0.000 0.317 139 G C -1.109 173.902 174.900 0.185 0.000 1.277 139 G CA -0.633 44.545 45.100 0.130 0.000 0.955 139 G HN 0.455 nan 8.290 nan 0.000 0.484 140 F N 0.059 120.059 119.950 0.082 0.000 2.598 140 F HA 0.799 5.326 4.527 -0.000 0.000 0.327 140 F C 0.868 176.690 175.800 0.036 0.000 1.057 140 F CA -0.553 57.485 58.000 0.063 0.000 0.957 140 F CB 1.994 41.034 39.000 0.066 0.000 1.278 140 F HN 0.462 nan 8.300 nan 0.000 0.484 141 T N -3.745 110.947 114.554 0.230 0.000 2.964 141 T HA 0.193 4.543 4.350 -0.000 0.000 0.250 141 T C 0.409 175.252 174.700 0.238 0.000 0.982 141 T CA 0.953 63.095 62.100 0.070 0.000 0.959 141 T CB -0.097 68.800 68.868 0.049 0.000 1.141 141 T HN 0.718 nan 8.240 nan 0.000 0.494 142 D N 1.832 122.470 120.400 0.395 0.000 3.234 142 D HA 0.273 4.912 4.640 -0.000 0.000 0.281 142 D C 0.453 177.004 176.300 0.418 0.000 1.405 142 D CA 0.756 54.968 54.000 0.353 0.000 1.115 142 D CB 1.152 42.082 40.800 0.216 0.000 1.198 142 D HN 0.493 nan 8.370 nan 0.000 0.388 143 S N -0.732 115.103 115.700 0.224 0.000 2.625 143 S HA 0.675 5.145 4.470 -0.000 0.000 0.271 143 S C -1.548 172.780 174.600 -0.454 0.000 1.161 143 S CA -0.886 57.208 58.200 -0.177 0.000 0.820 143 S CB 2.186 65.271 63.200 -0.193 0.000 1.137 143 S HN 0.312 nan 8.310 nan 0.000 0.470 144 L N 0.034 120.780 121.223 -0.796 0.000 2.612 144 L HA 0.767 5.106 4.340 -0.000 0.000 0.256 144 L C -1.595 174.948 176.870 -0.544 0.000 0.949 144 L CA 0.153 54.605 54.840 -0.646 0.000 0.867 144 L CB 2.087 43.621 42.059 -0.876 0.000 1.417 144 L HN 0.961 nan 8.230 nan 0.000 0.414 145 T N 2.899 117.240 114.554 -0.356 0.000 2.840 145 T HA 0.677 5.026 4.350 -0.000 0.000 0.287 145 T C -1.170 173.362 174.700 -0.280 0.000 0.991 145 T CA -0.391 61.544 62.100 -0.274 0.000 0.964 145 T CB 1.612 70.383 68.868 -0.161 0.000 0.954 145 T HN 0.379 nan 8.240 nan 0.000 0.438 146 V N 2.946 122.672 119.914 -0.312 0.000 2.398 146 V HA 0.522 4.642 4.120 -0.000 0.000 0.286 146 V C 0.457 176.428 176.094 -0.204 0.000 1.026 146 V CA -0.773 61.309 62.300 -0.364 0.000 0.868 146 V CB 1.767 33.263 31.823 -0.546 0.000 0.982 146 V HN 0.913 nan 8.190 nan 0.000 0.443 147 S N 5.505 121.116 115.700 -0.148 0.000 2.409 147 S HA 0.309 4.779 4.470 -0.000 0.000 0.308 147 S C -0.347 174.216 174.600 -0.061 0.000 1.080 147 S CA -0.585 57.564 58.200 -0.085 0.000 1.081 147 S CB 0.038 63.204 63.200 -0.058 0.000 1.009 147 S HN 0.613 nan 8.310 nan 0.000 0.502 148 L N 5.888 127.080 121.223 -0.052 0.000 2.448 148 L HA 0.302 4.642 4.340 -0.000 0.000 0.278 148 L C 0.576 177.441 176.870 -0.008 0.000 1.201 148 L CA 0.684 55.512 54.840 -0.020 0.000 1.036 148 L CB -0.802 41.248 42.059 -0.015 0.000 1.325 148 L HN 0.851 nan 8.230 nan 0.000 0.441 149 D N 3.576 123.976 120.400 0.000 0.000 2.733 149 D HA -0.227 4.413 4.640 -0.000 0.000 0.232 149 D C 1.076 177.375 176.300 -0.003 0.000 1.161 149 D CA 1.531 55.534 54.000 0.006 0.000 0.653 149 D CB -0.937 39.875 40.800 0.021 0.000 1.052 149 D HN 1.068 nan 8.370 nan 0.000 0.424 150 G N -1.205 107.587 108.800 -0.014 0.000 2.612 150 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.200 150 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.200 150 G C 0.458 175.341 174.900 -0.027 0.000 1.053 150 G CA 0.125 45.215 45.100 -0.017 0.000 0.707 150 G HN 0.441 nan 8.290 nan 0.000 0.497 151 M N 4.045 123.627 119.600 -0.031 0.000 2.184 151 M HA 0.340 4.819 4.480 -0.000 0.000 0.351 151 M C -2.157 174.111 176.300 -0.054 0.000 1.395 151 M CA -1.622 53.652 55.300 -0.043 0.000 1.117 151 M CB 1.015 33.590 32.600 -0.043 0.000 1.708 151 M HN 0.082 nan 8.290 nan 0.000 0.468 152 P HA 0.179 nan 4.420 nan 0.000 0.282 152 P C -1.430 175.827 177.300 -0.071 0.000 1.274 152 P CA 0.054 63.117 63.100 -0.062 0.000 0.770 152 P CB 0.244 31.922 31.700 -0.036 0.000 0.867 153 L N 4.345 125.516 121.223 -0.088 0.000 2.301 153 L HA 0.343 4.683 4.340 -0.000 0.000 0.278 153 L C 0.653 177.468 176.870 -0.092 0.000 1.022 153 L CA -0.442 54.353 54.840 -0.075 0.000 0.854 153 L CB 0.914 42.921 42.059 -0.087 0.000 1.226 153 L HN 0.216 nan 8.230 nan 0.000 0.429 154 Q N 2.745 122.543 119.800 -0.003 0.000 2.331 154 Q HA 0.394 4.734 4.340 -0.000 0.000 0.257 154 Q C -0.826 175.095 176.000 -0.132 0.000 0.957 154 Q CA -0.628 55.125 55.803 -0.083 0.000 0.923 154 Q CB 1.800 30.611 28.738 0.122 0.000 1.212 154 Q HN 0.569 nan 8.270 nan 0.000 0.443 155 C N 2.834 121.882 119.300 -0.421 0.000 2.401 155 C HA 0.599 5.059 4.460 -0.000 0.000 0.365 155 C C -0.507 174.145 174.990 -0.563 0.000 1.250 155 C CA -0.638 58.187 59.018 -0.322 0.000 2.131 155 C CB -0.773 26.709 27.740 -0.430 0.000 2.445 155 C HN 0.699 nan 8.230 nan 0.000 0.550 156 Y N -0.044 120.373 120.300 0.194 0.000 2.479 156 Y HA 0.399 4.949 4.550 -0.000 0.000 0.338 156 Y C -0.553 175.562 175.900 0.360 0.000 1.055 156 Y CA -0.787 57.471 58.100 0.263 0.000 1.023 156 Y CB 0.982 39.570 38.460 0.213 0.000 1.287 156 Y HN 0.671 nan 8.280 nan 0.000 0.447 157 Y N 4.162 124.719 120.300 0.429 0.000 2.491 157 Y HA 0.501 5.051 4.550 -0.000 0.000 0.334 157 Y C -0.558 175.464 175.900 0.202 0.000 0.969 157 Y CA -1.189 57.067 58.100 0.260 0.000 1.241 157 Y CB 0.458 39.021 38.460 0.172 0.000 1.105 157 Y HN 0.709 nan 8.280 nan 0.000 0.503 158 L N 5.518 126.536 121.223 -0.342 0.000 2.667 158 L HA 0.564 4.904 4.340 -0.000 0.000 0.232 158 L C 0.911 177.499 176.870 -0.470 0.000 1.138 158 L CA 0.526 55.185 54.840 -0.301 0.000 0.921 158 L CB -0.230 41.760 42.059 -0.114 0.000 1.180 158 L HN 0.865 nan 8.230 nan 0.000 0.487 159 G N -1.138 107.081 108.800 -0.969 0.000 2.361 159 G HA2 0.243 4.203 3.960 -0.000 0.000 0.331 159 G HA3 0.243 4.203 3.960 -0.000 0.000 0.331 159 G C -0.661 174.046 174.900 -0.320 0.000 1.324 159 G CA -0.624 44.135 45.100 -0.569 0.000 0.984 159 G HN 0.081 nan 8.290 nan 0.000 0.586 160 G N -0.768 107.993 108.800 -0.066 0.000 2.415 160 G HA2 0.705 4.665 3.960 -0.000 0.000 0.269 160 G HA3 0.705 4.665 3.960 -0.000 0.000 0.269 160 G C 0.684 175.485 174.900 -0.165 0.000 1.209 160 G CA 0.705 45.786 45.100 -0.032 0.000 0.835 160 G HN 1.747 nan 8.290 nan 0.000 0.534 161 G N 0.089 108.670 108.800 -0.365 0.000 3.193 161 G HA2 0.173 4.132 3.960 -0.000 0.000 0.186 161 G HA3 0.173 4.132 3.960 -0.000 0.000 0.186 161 G C 0.943 175.105 174.900 -1.230 0.000 1.536 161 G CA 0.553 45.134 45.100 -0.866 0.000 0.943 161 G HN 0.694 nan 8.290 nan 0.000 0.781 162 H N 0.942 119.073 119.070 -1.565 0.000 2.457 162 H HA 0.532 5.088 4.556 -0.001 0.000 0.294 162 H C 0.712 175.613 175.328 -0.712 0.000 1.064 162 H CA 1.616 56.902 56.048 -1.269 0.000 1.330 162 H CB 0.003 29.215 29.762 -0.916 0.000 1.395 162 H HN 0.542 nan 8.280 nan 0.000 0.541 163 A N -1.065 121.283 122.820 -0.786 0.000 2.515 163 A HA 0.382 4.702 4.320 -0.000 0.000 0.298 163 A C 1.311 178.705 177.584 -0.317 0.000 1.059 163 A CA -0.125 51.526 52.037 -0.644 0.000 0.698 163 A CB 0.490 18.898 19.000 -0.987 0.000 1.289 163 A HN 0.413 nan 8.150 nan 0.000 0.404 164 T N -1.138 113.329 114.554 -0.145 0.000 2.759 164 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 164 T C 0.813 175.538 174.700 0.041 0.000 1.042 164 T CA 2.091 64.176 62.100 -0.026 0.000 1.140 164 T CB -0.468 68.403 68.868 0.004 0.000 0.864 164 T HN 0.718 nan 8.240 nan 0.000 0.455 165 D N 1.962 122.369 120.400 0.011 0.000 2.339 165 D HA -0.029 4.610 4.640 -0.000 0.000 0.217 165 D C 0.490 176.850 176.300 0.100 0.000 1.050 165 D CA -0.418 53.575 54.000 -0.012 0.000 0.856 165 D CB -1.256 39.557 40.800 0.021 0.000 0.922 165 D HN 0.815 nan 8.370 nan 0.000 0.518 166 N N 1.466 120.204 118.700 0.063 0.000 2.357 166 N HA 0.029 4.769 4.740 -0.000 0.000 0.257 166 N C 0.517 176.148 175.510 0.202 0.000 1.250 166 N CA -0.212 52.880 53.050 0.070 0.000 0.862 166 N CB 0.673 39.077 38.487 -0.138 0.000 1.066 166 N HN 0.309 nan 8.380 nan 0.000 0.468 167 I N -1.137 119.546 120.570 0.189 0.000 3.133 167 I HA 0.716 4.885 4.170 -0.000 0.000 0.311 167 I C -0.252 175.946 176.117 0.134 0.000 1.072 167 I CA -1.362 60.083 61.300 0.241 0.000 1.015 167 I CB 1.774 39.977 38.000 0.339 0.000 1.233 167 I HN 0.437 nan 8.210 nan 0.000 0.473 168 V N 0.760 120.790 119.914 0.193 0.000 3.001 168 V HA 0.772 4.892 4.120 -0.000 0.000 0.314 168 V C -0.795 175.418 176.094 0.199 0.000 1.099 168 V CA -0.686 61.682 62.300 0.113 0.000 0.989 168 V CB 1.671 33.555 31.823 0.102 0.000 1.040 168 V HN 0.644 nan 8.190 nan 0.000 0.434 169 V N 3.397 123.403 119.914 0.153 0.000 2.443 169 V HA 0.395 4.515 4.120 -0.000 0.000 0.293 169 V C -0.734 175.503 176.094 0.239 0.000 1.021 169 V CA -0.338 62.086 62.300 0.206 0.000 0.848 169 V CB 1.642 33.578 31.823 0.188 0.000 0.998 169 V HN 1.049 nan 8.190 nan 0.000 0.424 170 W N 6.804 128.122 121.300 0.031 0.000 2.433 170 W HA 0.580 5.239 4.660 -0.001 0.000 0.315 170 W C -1.325 175.205 176.519 0.018 0.000 1.087 170 W CA -0.939 56.365 57.345 -0.068 0.000 1.205 170 W CB 1.537 30.986 29.460 -0.018 0.000 1.288 170 W HN 0.449 nan 8.180 nan 0.000 0.504 171 L N 9.962 130.874 121.223 -0.518 0.000 2.494 171 L HA 0.191 4.531 4.340 -0.000 0.000 0.251 171 L C -1.054 175.239 176.870 -0.963 0.000 1.119 171 L CA -1.690 52.822 54.840 -0.546 0.000 1.026 171 L CB 0.639 42.494 42.059 -0.340 0.000 1.370 171 L HN 0.265 nan 8.230 nan 0.000 0.426 172 P HA -0.270 nan 4.420 nan 0.000 0.217 172 P C 1.518 178.625 177.300 -0.323 0.000 1.158 172 P CA 2.085 64.851 63.100 -0.557 0.000 0.887 172 P CB -0.045 31.630 31.700 -0.042 0.000 0.792 173 T N -2.075 112.334 114.554 -0.242 0.000 2.788 173 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 173 T C 1.615 176.202 174.700 -0.188 0.000 1.044 173 T CA 1.165 63.170 62.100 -0.158 0.000 1.139 173 T CB -0.662 68.136 68.868 -0.117 0.000 0.867 173 T HN 0.137 nan 8.240 nan 0.000 0.454 174 E N 1.001 121.037 120.200 -0.273 0.000 2.400 174 E HA 0.117 4.466 4.350 -0.000 0.000 0.195 174 E C 0.416 176.831 176.600 -0.310 0.000 1.012 174 E CA -0.052 56.200 56.400 -0.247 0.000 0.875 174 E CB -0.246 29.322 29.700 -0.220 0.000 0.859 174 E HN 0.456 nan 8.360 nan 0.000 0.498 175 N N 0.517 118.896 118.700 -0.535 0.000 2.758 175 N HA -0.182 4.557 4.740 -0.000 0.000 0.248 175 N C -0.884 174.367 175.510 -0.431 0.000 1.076 175 N CA 0.641 53.359 53.050 -0.553 0.000 0.696 175 N CB -1.377 37.036 38.487 -0.123 0.000 0.979 175 N HN 0.256 nan 8.380 nan 0.000 0.550 176 I N 0.797 121.010 120.570 -0.594 0.000 2.465 176 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 176 I C -0.123 175.982 176.117 -0.020 0.000 1.014 176 I CA -0.904 60.303 61.300 -0.154 0.000 1.093 176 I CB 1.943 39.884 38.000 -0.099 0.000 1.267 176 I HN -0.068 nan 8.210 nan 0.000 0.431 177 L N 7.251 128.626 121.223 0.254 0.000 2.305 177 L HA 0.467 4.807 4.340 -0.000 0.000 0.284 177 L C -1.140 175.878 176.870 0.246 0.000 1.013 177 L CA -0.180 54.821 54.840 0.267 0.000 0.819 177 L CB 1.167 43.317 42.059 0.151 0.000 1.227 177 L HN 0.412 nan 8.230 nan 0.000 0.417 178 F N 5.062 125.024 119.950 0.020 0.000 2.425 178 F HA 0.473 5.000 4.527 -0.001 0.000 0.354 178 F C 1.208 177.022 175.800 0.023 0.000 1.162 178 F CA -1.300 56.705 58.000 0.008 0.000 1.250 178 F CB 0.471 39.468 39.000 -0.005 0.000 1.579 178 F HN 0.619 nan 8.300 nan 0.000 0.589 179 G N 2.568 111.351 108.800 -0.029 0.000 2.498 179 G HA2 0.241 4.201 3.960 -0.000 0.000 0.219 179 G HA3 0.241 4.201 3.960 -0.000 0.000 0.219 179 G C 1.039 175.763 174.900 -0.294 0.000 1.119 179 G CA 0.560 45.594 45.100 -0.111 0.000 0.766 179 G HN 1.220 nan 8.290 nan 0.000 0.552 180 G N -1.138 107.275 108.800 -0.645 0.000 2.598 180 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 180 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 180 G C 0.862 175.601 174.900 -0.268 0.000 1.302 180 G CA 0.055 44.729 45.100 -0.709 0.000 0.903 180 G HN 0.681 nan 8.290 nan 0.000 0.575 181 C N 0.643 119.813 119.300 -0.217 0.000 2.525 181 C HA 0.286 4.746 4.460 -0.000 0.000 0.279 181 C C 2.494 177.394 174.990 -0.150 0.000 1.437 181 C CA 1.294 60.180 59.018 -0.220 0.000 1.704 181 C CB -1.653 25.928 27.740 -0.267 0.000 1.672 181 C HN 0.573 nan 8.230 nan 0.000 0.582 182 M N -0.019 119.558 119.600 -0.037 0.000 2.476 182 M HA 0.195 4.674 4.480 -0.000 0.000 0.262 182 M C 0.082 176.651 176.300 0.447 0.000 1.111 182 M CA 1.172 56.550 55.300 0.130 0.000 1.127 182 M CB 0.169 32.793 32.600 0.041 0.000 1.376 182 M HN 0.280 nan 8.290 nan 0.000 0.465 183 L N 0.785 122.143 121.223 0.225 0.000 2.330 183 L HA 0.508 4.848 4.340 -0.000 0.000 0.271 183 L C -0.794 176.172 176.870 0.159 0.000 1.013 183 L CA -0.957 53.998 54.840 0.192 0.000 0.816 183 L CB 1.724 43.866 42.059 0.139 0.000 1.287 183 L HN -0.137 nan 8.230 nan 0.000 0.435 184 K N 0.746 121.232 120.400 0.144 0.000 2.259 184 K HA 0.296 4.615 4.320 -0.000 0.000 0.249 184 K C -0.982 175.752 176.600 0.223 0.000 0.942 184 K CA -0.724 55.654 56.287 0.152 0.000 0.816 184 K CB 1.450 33.993 32.500 0.072 0.000 1.155 184 K HN 0.591 nan 8.250 nan 0.000 0.428 185 D N 1.142 121.650 120.400 0.180 0.000 2.360 185 D HA -0.030 4.609 4.640 -0.000 0.000 0.242 185 D C 0.147 176.499 176.300 0.087 0.000 1.184 185 D CA -0.241 53.831 54.000 0.119 0.000 0.930 185 D CB 0.695 41.532 40.800 0.062 0.000 1.161 185 D HN 0.365 nan 8.370 nan 0.000 0.447 186 N N 0.304 118.919 118.700 -0.142 0.000 2.430 186 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 186 N C 1.407 176.690 175.510 -0.378 0.000 1.032 186 N CA 1.072 53.804 53.050 -0.530 0.000 0.893 186 N CB 0.021 38.313 38.487 -0.324 0.000 0.957 186 N HN 0.515 nan 8.380 nan 0.000 0.442 187 Q N 0.169 119.908 119.800 -0.102 0.000 2.302 187 Q HA 0.247 4.587 4.340 -0.000 0.000 0.202 187 Q C 0.573 176.625 176.000 0.087 0.000 0.936 187 Q CA 0.050 55.842 55.803 -0.018 0.000 0.886 187 Q CB 0.177 28.907 28.738 -0.013 0.000 0.986 187 Q HN 0.226 nan 8.270 nan 0.000 0.487 188 A N 0.976 123.897 122.820 0.170 0.000 2.561 188 A HA 0.113 4.432 4.320 -0.000 0.000 0.234 188 A C 0.875 178.560 177.584 0.168 0.000 1.055 188 A CA 0.967 53.107 52.037 0.172 0.000 0.756 188 A CB 0.069 19.173 19.000 0.173 0.000 0.986 188 A HN 0.399 nan 8.150 nan 0.000 0.505 189 T N -1.529 113.068 114.554 0.072 0.000 3.041 189 T HA 0.312 4.661 4.350 -0.000 0.000 0.276 189 T C 0.363 175.062 174.700 -0.001 0.000 0.948 189 T CA 0.442 62.563 62.100 0.035 0.000 0.885 189 T CB 0.006 68.902 68.868 0.046 0.000 1.175 189 T HN 0.447 nan 8.240 nan 0.000 0.529 190 S N 0.961 116.664 115.700 0.005 0.000 2.509 190 S HA 0.557 5.027 4.470 -0.000 0.000 0.297 190 S C 0.921 175.510 174.600 -0.020 0.000 1.118 190 S CA -0.833 57.371 58.200 0.008 0.000 1.074 190 S CB 1.758 64.973 63.200 0.025 0.000 1.038 190 S HN 0.364 nan 8.310 nan 0.000 0.498 191 I N 2.530 123.074 120.570 -0.043 0.000 2.454 191 I HA 0.016 4.186 4.170 -0.000 0.000 0.254 191 I C 1.088 177.237 176.117 0.052 0.000 1.156 191 I CA 1.470 62.711 61.300 -0.098 0.000 1.433 191 I CB -0.579 37.246 38.000 -0.293 0.000 1.082 191 I HN 0.965 nan 8.210 nan 0.000 0.432 192 G N 0.788 109.611 108.800 0.038 0.000 2.593 192 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.237 192 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.237 192 G C -0.222 174.723 174.900 0.075 0.000 1.312 192 G CA 0.063 45.211 45.100 0.080 0.000 0.896 192 G HN 0.571 nan 8.290 nan 0.000 0.574 193 N N 1.402 120.168 118.700 0.111 0.000 2.412 193 N HA 0.188 4.928 4.740 -0.000 0.000 0.279 193 N C 1.364 176.890 175.510 0.027 0.000 1.287 193 N CA 0.393 53.482 53.050 0.065 0.000 0.948 193 N CB 0.001 38.522 38.487 0.057 0.000 1.255 193 N HN 1.098 nan 8.380 nan 0.000 0.485 194 I N 1.589 122.146 120.570 -0.021 0.000 3.874 194 I HA 0.152 4.322 4.170 -0.000 0.000 0.331 194 I C 0.913 176.999 176.117 -0.052 0.000 1.489 194 I CA -0.062 61.200 61.300 -0.063 0.000 1.187 194 I CB -1.335 36.598 38.000 -0.111 0.000 1.150 194 I HN 0.423 nan 8.210 nan 0.000 0.412 195 S N 0.742 116.420 115.700 -0.038 0.000 2.383 195 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 195 S C 0.963 175.574 174.600 0.018 0.000 1.026 195 S CA 1.087 59.291 58.200 0.007 0.000 0.981 195 S CB -0.310 62.908 63.200 0.030 0.000 0.818 195 S HN 0.595 nan 8.310 nan 0.000 0.472 196 D N 1.480 121.856 120.400 -0.040 0.000 2.501 196 D HA 0.487 5.127 4.640 -0.000 0.000 0.224 196 D C 0.075 176.255 176.300 -0.199 0.000 1.202 196 D CA 0.072 54.056 54.000 -0.026 0.000 0.829 196 D CB 0.886 41.742 40.800 0.093 0.000 1.023 196 D HN 0.488 nan 8.370 nan 0.000 0.499 197 A N 0.880 123.564 122.820 -0.227 0.000 2.293 197 A HA 0.310 4.630 4.320 -0.000 0.000 0.302 197 A C -0.242 177.266 177.584 -0.126 0.000 1.119 197 A CA -0.425 51.440 52.037 -0.286 0.000 0.823 197 A CB 1.292 20.123 19.000 -0.282 0.000 1.097 197 A HN -0.102 nan 8.150 nan 0.000 0.491 198 D N 2.558 122.885 120.400 -0.122 0.000 2.485 198 D HA 0.312 4.952 4.640 -0.000 0.000 0.229 198 D C 1.004 177.355 176.300 0.085 0.000 1.101 198 D CA -0.298 53.695 54.000 -0.012 0.000 0.906 198 D CB 0.936 41.725 40.800 -0.017 0.000 1.019 198 D HN 0.080 nan 8.370 nan 0.000 0.516 199 V N 3.039 123.040 119.914 0.145 0.000 2.287 199 V HA -0.274 3.845 4.120 -0.000 0.000 0.248 199 V C 2.580 178.818 176.094 0.239 0.000 1.053 199 V CA 2.593 65.046 62.300 0.255 0.000 1.027 199 V CB -0.814 31.154 31.823 0.243 0.000 0.646 199 V HN 0.704 nan 8.190 nan 0.000 0.447 200 T N -1.113 113.538 114.554 0.162 0.000 2.833 200 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 200 T C 1.834 176.605 174.700 0.119 0.000 1.054 200 T CA 1.395 63.569 62.100 0.124 0.000 1.135 200 T CB -0.384 68.537 68.868 0.088 0.000 0.869 200 T HN 0.486 nan 8.240 nan 0.000 0.466 201 A N 0.552 123.445 122.820 0.122 0.000 1.935 201 A HA 0.124 4.444 4.320 -0.000 0.000 0.214 201 A C 2.035 179.718 177.584 0.166 0.000 1.178 201 A CA 0.707 52.804 52.037 0.100 0.000 0.640 201 A CB -1.203 17.832 19.000 0.058 0.000 0.825 201 A HN 0.576 nan 8.150 nan 0.000 0.447 202 W N 1.440 122.737 121.300 -0.004 0.000 2.290 202 W HA -0.177 4.483 4.660 -0.001 0.000 0.323 202 W C -1.188 175.324 176.519 -0.011 0.000 1.260 202 W CA 2.549 59.888 57.345 -0.009 0.000 1.266 202 W CB -1.858 27.598 29.460 -0.007 0.000 1.149 202 W HN 0.260 nan 8.180 nan 0.000 0.482 203 P HA -0.162 nan 4.420 nan 0.000 0.217 203 P C 1.406 178.747 177.300 0.069 0.000 1.150 203 P CA 2.659 65.799 63.100 0.067 0.000 0.832 203 P CB -0.088 31.630 31.700 0.030 0.000 0.787 204 K N -1.178 119.267 120.400 0.074 0.000 2.097 204 K HA -0.045 4.274 4.320 -0.000 0.000 0.205 204 K C 2.040 178.658 176.600 0.030 0.000 1.050 204 K CA 1.530 57.839 56.287 0.037 0.000 0.938 204 K CB -1.264 31.252 32.500 0.026 0.000 0.718 204 K HN 0.084 nan 8.250 nan 0.000 0.442 205 T N 1.558 116.149 114.554 0.061 0.000 2.652 205 T HA -0.117 4.232 4.350 -0.000 0.000 0.267 205 T C 1.751 176.490 174.700 0.064 0.000 1.039 205 T CA 1.245 63.367 62.100 0.036 0.000 1.153 205 T CB -0.356 68.536 68.868 0.041 0.000 0.863 205 T HN 0.065 nan 8.240 nan 0.000 0.428 206 L N 0.945 122.249 121.223 0.136 0.000 2.081 206 L HA -0.181 4.158 4.340 -0.000 0.000 0.212 206 L C 2.568 179.462 176.870 0.039 0.000 1.080 206 L CA 1.252 56.156 54.840 0.107 0.000 0.754 206 L CB -0.700 41.415 42.059 0.093 0.000 0.893 206 L HN 0.193 nan 8.230 nan 0.000 0.433 207 D N 0.379 120.789 120.400 0.017 0.000 2.092 207 D HA -0.177 4.462 4.640 -0.000 0.000 0.193 207 D C 2.218 178.490 176.300 -0.048 0.000 0.994 207 D CA 1.331 55.322 54.000 -0.015 0.000 0.828 207 D CB -0.058 40.731 40.800 -0.017 0.000 0.963 207 D HN 0.274 nan 8.370 nan 0.000 0.450 208 K N 0.229 120.594 120.400 -0.058 0.000 2.103 208 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 208 K C 2.177 178.675 176.600 -0.169 0.000 1.048 208 K CA 0.623 56.840 56.287 -0.117 0.000 0.930 208 K CB -0.044 32.389 32.500 -0.111 0.000 0.716 208 K HN 0.020 nan 8.250 nan 0.000 0.444 209 V N 1.540 121.411 119.914 -0.073 0.000 2.307 209 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 209 V C 2.307 178.392 176.094 -0.015 0.000 1.045 209 V CA 1.792 64.096 62.300 0.007 0.000 1.024 209 V CB -0.407 31.499 31.823 0.138 0.000 0.651 209 V HN 0.255 nan 8.190 nan 0.000 0.449 210 K N 0.998 121.390 120.400 -0.013 0.000 2.009 210 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 210 K C 2.129 178.665 176.600 -0.107 0.000 1.049 210 K CA 1.888 58.163 56.287 -0.020 0.000 0.929 210 K CB -0.734 31.759 32.500 -0.012 0.000 0.714 210 K HN 0.377 nan 8.250 nan 0.000 0.440 211 A N 0.682 123.413 122.820 -0.150 0.000 1.940 211 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 211 A C 2.108 179.495 177.584 -0.327 0.000 1.176 211 A CA 1.953 53.875 52.037 -0.191 0.000 0.631 211 A CB -0.513 18.388 19.000 -0.166 0.000 0.814 211 A HN 0.397 nan 8.150 nan 0.000 0.446 212 K N -1.788 118.292 120.400 -0.532 0.000 2.167 212 K HA 0.008 4.327 4.320 -0.000 0.000 0.203 212 K C -0.749 175.128 176.600 -1.206 0.000 1.052 212 K CA 0.589 56.301 56.287 -0.959 0.000 0.956 212 K CB 0.023 31.711 32.500 -1.353 0.000 0.735 212 K HN 0.446 nan 8.250 nan 0.000 0.451 213 F N 0.939 120.622 119.950 -0.445 0.000 2.531 213 F HA 0.303 4.830 4.527 -0.000 0.000 0.333 213 F C -1.950 173.681 175.800 -0.282 0.000 1.292 213 F CA -2.122 55.518 58.000 -0.599 0.000 1.184 213 F CB 1.460 39.881 39.000 -0.966 0.000 1.426 213 F HN -0.058 nan 8.300 nan 0.000 0.559 214 P HA -0.052 nan 4.420 nan 0.000 0.233 214 P C 0.907 178.240 177.300 0.054 0.000 1.167 214 P CA 0.755 63.847 63.100 -0.013 0.000 0.770 214 P CB 0.241 31.916 31.700 -0.042 0.000 0.837 215 S N -1.151 114.615 115.700 0.110 0.000 2.605 215 S HA 0.357 4.826 4.470 -0.000 0.000 0.217 215 S C 1.156 175.946 174.600 0.317 0.000 0.958 215 S CA -0.399 57.923 58.200 0.204 0.000 0.919 215 S CB -0.590 62.779 63.200 0.281 0.000 0.780 215 S HN 0.156 nan 8.310 nan 0.000 0.507 216 A N 2.811 125.824 122.820 0.322 0.000 2.526 216 A HA 0.231 4.551 4.320 -0.000 0.000 0.267 216 A C 1.609 179.296 177.584 0.172 0.000 1.095 216 A CA -0.323 51.945 52.037 0.385 0.000 0.775 216 A CB 0.030 nan 19.000 nan 0.000 1.036 216 A HN 0.303 nan 8.150 nan 0.000 0.510 217 R N 2.073 122.612 120.500 0.064 0.000 2.055 217 R HA -0.039 4.301 4.340 -0.000 0.000 0.228 217 R C -0.559 175.618 176.300 -0.204 0.000 1.143 217 R CA 1.531 57.519 56.100 -0.187 0.000 0.945 217 R CB -0.251 29.820 30.300 -0.382 0.000 0.841 217 R HN 0.689 nan 8.270 nan 0.000 0.429 218 Y N -0.692 119.652 120.300 0.074 0.000 2.377 218 Y HA 0.382 4.932 4.550 0.000 0.000 0.339 218 Y C -0.386 175.580 175.900 0.110 0.000 1.011 218 Y CA -1.275 56.870 58.100 0.074 0.000 1.093 218 Y CB 2.105 40.518 38.460 -0.077 0.000 1.201 218 Y HN -0.293 nan 8.280 nan 0.000 0.455 219 V N 4.639 124.768 119.914 0.358 0.000 2.407 219 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 219 V C -0.716 175.542 176.094 0.273 0.000 1.018 219 V CA -0.915 61.545 62.300 0.267 0.000 0.842 219 V CB 1.491 33.446 31.823 0.220 0.000 0.996 219 V HN 0.508 nan 8.190 nan 0.000 0.426 220 V N 8.488 128.557 119.914 0.259 0.000 2.370 220 V HA 0.463 4.583 4.120 -0.000 0.000 0.279 220 V C -1.858 174.439 176.094 0.337 0.000 1.029 220 V CA -1.420 61.050 62.300 0.283 0.000 0.870 220 V CB 1.708 33.632 31.823 0.169 0.000 0.984 220 V HN 0.695 nan 8.190 nan 0.000 0.451 221 P HA 0.297 nan 4.420 nan 0.000 0.301 221 P C 0.812 178.180 177.300 0.114 0.000 1.309 221 P CA -0.273 62.914 63.100 0.145 0.000 0.782 221 P CB 1.576 33.352 31.700 0.126 0.000 1.282 222 G N -1.495 107.267 108.800 -0.063 0.000 2.430 222 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.216 222 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.216 222 G C 0.392 174.925 174.900 -0.611 0.000 1.146 222 G CA 0.690 45.602 45.100 -0.314 0.000 0.793 222 G HN 0.560 nan 8.290 nan 0.000 0.537 223 H N -1.096 118.007 119.070 0.056 0.000 2.865 223 H HA 0.518 5.074 4.556 -0.000 0.000 0.362 223 H C 0.510 175.864 175.328 0.044 0.000 1.114 223 H CA -0.205 55.865 56.048 0.038 0.000 1.208 223 H CB 1.517 31.294 29.762 0.025 0.000 1.727 223 H HN 0.544 nan 8.280 nan 0.000 0.534 224 G N 2.405 111.284 108.800 0.133 0.000 2.566 224 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.599 224 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.599 224 G C -1.060 173.865 174.900 0.042 0.000 1.292 224 G CA -0.848 44.298 45.100 0.076 0.000 0.922 224 G HN 0.525 nan 8.290 nan 0.000 0.514 225 D N -0.057 120.337 120.400 -0.011 0.000 2.344 225 D HA 0.535 5.174 4.640 -0.000 0.000 0.244 225 D C 0.760 177.023 176.300 -0.061 0.000 1.134 225 D CA 0.623 54.566 54.000 -0.097 0.000 0.930 225 D CB 0.450 41.129 40.800 -0.202 0.000 1.175 225 D HN 0.592 nan 8.370 nan 0.000 0.437 226 Y N -1.436 118.849 120.300 -0.025 0.000 2.496 226 Y HA 0.732 5.281 4.550 -0.001 0.000 0.325 226 Y C 0.716 176.632 175.900 0.026 0.000 1.271 226 Y CA -0.787 57.313 58.100 0.000 0.000 1.368 226 Y CB 0.663 39.093 38.460 -0.050 0.000 1.415 226 Y HN 0.408 nan 8.280 nan 0.000 0.527 227 G N -1.037 107.942 108.800 0.298 0.000 2.929 227 G HA2 0.489 4.448 3.960 -0.000 0.000 0.123 227 G HA3 0.489 4.448 3.960 -0.000 0.000 0.123 227 G C -0.661 174.442 174.900 0.337 0.000 1.212 227 G CA -0.263 44.976 45.100 0.232 0.000 1.238 227 G HN 1.107 nan 8.290 nan 0.000 0.617 228 G N -1.382 107.540 108.800 0.204 0.000 3.251 228 G HA2 0.493 4.453 3.960 -0.000 0.000 0.248 228 G HA3 0.493 4.453 3.960 -0.000 0.000 0.248 228 G C 1.161 176.148 174.900 0.145 0.000 1.320 228 G CA 1.237 46.444 45.100 0.179 0.000 0.982 228 G HN 1.234 nan 8.290 nan 0.000 0.575 229 T N -0.719 113.906 114.554 0.117 0.000 3.025 229 T HA -0.099 4.251 4.350 -0.000 0.000 0.270 229 T C 1.746 176.497 174.700 0.085 0.000 1.126 229 T CA 1.783 63.945 62.100 0.102 0.000 1.105 229 T CB -0.123 68.794 68.868 0.082 0.000 0.884 229 T HN 0.607 nan 8.240 nan 0.000 0.522 230 E N 1.585 121.831 120.200 0.077 0.000 2.204 230 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 230 E C 1.924 178.581 176.600 0.094 0.000 0.989 230 E CA 0.546 56.986 56.400 0.065 0.000 0.824 230 E CB -0.727 28.996 29.700 0.038 0.000 0.756 230 E HN 0.431 nan 8.360 nan 0.000 0.477 231 L N 0.972 122.259 121.223 0.107 0.000 2.127 231 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 231 L C 2.524 179.483 176.870 0.149 0.000 1.089 231 L CA 1.351 56.279 54.840 0.147 0.000 0.757 231 L CB -0.424 41.722 42.059 0.146 0.000 0.899 231 L HN 0.113 nan 8.230 nan 0.000 0.434 232 I N -1.147 119.491 120.570 0.112 0.000 2.133 232 I HA -0.257 3.913 4.170 -0.000 0.000 0.238 232 I C 2.530 178.676 176.117 0.049 0.000 1.074 232 I CA 1.203 62.553 61.300 0.083 0.000 1.342 232 I CB -0.329 37.718 38.000 0.078 0.000 1.053 232 I HN 0.177 nan 8.210 nan 0.000 0.404 233 E N 0.423 120.656 120.200 0.055 0.000 2.153 233 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 233 E C 2.066 178.690 176.600 0.041 0.000 0.988 233 E CA 1.562 57.983 56.400 0.034 0.000 0.811 233 E CB -0.226 29.497 29.700 0.038 0.000 0.746 233 E HN 0.543 nan 8.360 nan 0.000 0.466 234 H N -0.826 118.230 119.070 -0.024 0.000 2.326 234 H HA -0.019 4.536 4.556 -0.001 0.000 0.301 234 H C 1.800 177.085 175.328 -0.072 0.000 1.081 234 H CA 2.422 58.449 56.048 -0.035 0.000 1.334 234 H CB -0.443 29.310 29.762 -0.015 0.000 1.385 234 H HN 0.139 nan 8.280 nan 0.000 0.504 235 T N 0.485 114.929 114.554 -0.183 0.000 2.746 235 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 235 T C 1.910 176.371 174.700 -0.399 0.000 1.039 235 T CA 1.555 63.455 62.100 -0.333 0.000 1.142 235 T CB -0.180 68.584 68.868 -0.173 0.000 0.866 235 T HN 0.367 nan 8.240 nan 0.000 0.444 236 K N 1.033 121.282 120.400 -0.252 0.000 2.209 236 K HA -0.152 4.167 4.320 -0.000 0.000 0.204 236 K C 2.759 179.231 176.600 -0.213 0.000 1.048 236 K CA 1.458 57.602 56.287 -0.240 0.000 0.940 236 K CB -0.232 32.196 32.500 -0.121 0.000 0.729 236 K HN 0.453 nan 8.250 nan 0.000 0.451 237 Q N 1.184 120.872 119.800 -0.187 0.000 2.046 237 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 237 Q C 2.021 177.913 176.000 -0.179 0.000 0.975 237 Q CA 1.683 57.402 55.803 -0.140 0.000 0.836 237 Q CB -0.786 nan 28.738 nan 0.000 0.896 237 Q HN 0.482 nan 8.270 nan 0.000 0.428 238 I N 0.527 120.924 120.570 -0.288 0.000 2.163 238 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 238 I C 2.407 178.396 176.117 -0.213 0.000 1.085 238 I CA 1.555 62.696 61.300 -0.264 0.000 1.347 238 I CB -0.319 37.459 38.000 -0.370 0.000 1.044 238 I HN 0.304 nan 8.210 nan 0.000 0.408 239 V N 0.754 120.467 119.914 -0.336 0.000 2.307 239 V HA -0.261 3.858 4.120 -0.000 0.000 0.245 239 V C 1.960 178.014 176.094 -0.066 0.000 1.045 239 V CA 2.211 64.340 62.300 -0.285 0.000 1.024 239 V CB -1.021 30.463 31.823 -0.566 0.000 0.651 239 V HN 0.451 nan 8.190 nan 0.000 0.449 240 N N -0.169 118.476 118.700 -0.092 0.000 2.149 240 N HA -0.251 4.489 4.740 -0.000 0.000 0.188 240 N C 2.033 177.534 175.510 -0.015 0.000 1.019 240 N CA 1.165 54.194 53.050 -0.036 0.000 0.857 240 N CB -0.145 38.313 38.487 -0.049 0.000 0.997 240 N HN 0.419 nan 8.380 nan 0.000 0.426 241 Q N 0.578 120.363 119.800 -0.024 0.000 2.084 241 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 241 Q C 1.773 177.771 176.000 -0.003 0.000 0.978 241 Q CA 1.436 57.228 55.803 -0.018 0.000 0.844 241 Q CB -0.370 28.354 28.738 -0.023 0.000 0.898 241 Q HN 0.524 nan 8.270 nan 0.000 0.426 242 Y N 0.951 121.211 120.300 -0.068 0.000 2.097 242 Y HA -0.206 4.344 4.550 -0.001 0.000 0.282 242 Y C 2.175 178.062 175.900 -0.021 0.000 1.152 242 Y CA 1.952 60.028 58.100 -0.040 0.000 1.136 242 Y CB -0.466 37.969 38.460 -0.043 0.000 0.975 242 Y HN 0.076 nan 8.280 nan 0.000 0.498 243 I N 0.586 121.184 120.570 0.046 0.000 2.423 243 I HA -0.283 3.887 4.170 -0.000 0.000 0.254 243 I C 2.566 178.619 176.117 -0.107 0.000 1.151 243 I CA 1.861 63.150 61.300 -0.019 0.000 1.421 243 I CB -0.429 37.611 38.000 0.068 0.000 1.079 243 I HN 0.446 nan 8.210 nan 0.000 0.431 244 E N 1.039 121.181 120.200 -0.097 0.000 2.122 244 E HA -0.170 4.179 4.350 -0.000 0.000 0.190 244 E C 2.197 178.722 176.600 -0.126 0.000 0.977 244 E CA 1.467 57.815 56.400 -0.088 0.000 0.820 244 E CB -0.035 29.633 29.700 -0.055 0.000 0.770 244 E HN 0.469 nan 8.360 nan 0.000 0.462 245 S N 0.488 116.085 115.700 -0.172 0.000 2.400 245 S HA -0.118 4.352 4.470 -0.000 0.000 0.232 245 S C 1.486 175.962 174.600 -0.207 0.000 1.025 245 S CA 1.390 59.485 58.200 -0.174 0.000 0.993 245 S CB -1.004 62.082 63.200 -0.191 0.000 0.808 245 S HN 0.438 nan 8.310 nan 0.000 0.478 248 K N 0.000 120.371 120.400 -0.049 0.000 2.780 248 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 248 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 248 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 248 K HN 0.000 nan 8.250 nan 0.000 0.543