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 2bzk_1_B DATA FIRST_RESID 33 DATA SEQUENCE PLESQYQVGP LLGXXXXXSV YSGIRVSDNL PVAIKHVEKD RISDWGELPN DATA SEQUENCE GTRVPMEVVL LKKVSSGFSG VIRLLDWFER PDSFVLILER PEPVQDLFDF DATA SEQUENCE ITERGALQEE LARSFFWQVL EAVRHCHNCG VLHRDIKDEN ILIDLNRGEL DATA SEQUENCE KLIDFGSGAL LKDTVYTDFD GTRVYSPPEW IRYHRYHGRS AAVWSLGILL DATA SEQUENCE YDMVCGDIPF EHDEEIIGGQ VFFRQRVSSE CQHLIRWCLA LRPSDRPTFE DATA SEQUENCE EIQNHPWMQD VLLPQETAEI HLH 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.255 177.300 -0.076 0.000 1.155 33 P CA 0.000 63.100 63.100 0.001 0.000 0.800 33 P CB 0.000 31.717 31.700 0.029 0.000 0.726 34 L N -0.664 120.443 121.223 -0.193 0.000 1.433 34 L HA 0.596 4.938 4.340 0.003 0.000 0.079 34 L C 1.762 178.487 176.870 -0.242 0.000 1.532 34 L CA 1.218 55.778 54.840 -0.468 0.000 1.090 34 L CB -1.330 40.415 42.059 -0.524 0.000 2.182 34 L HN 0.517 nan 8.230 nan 0.000 0.440 35 E N 0.320 120.424 120.200 -0.159 0.000 2.358 35 E HA 0.130 4.481 4.350 0.003 0.000 0.195 35 E C 1.843 178.418 176.600 -0.043 0.000 1.010 35 E CA 1.942 58.291 56.400 -0.085 0.000 0.856 35 E CB -0.198 29.454 29.700 -0.079 0.000 0.795 35 E HN 2.070 nan 8.360 nan 0.000 0.504 36 S N -1.493 114.172 115.700 -0.059 0.000 2.754 36 S HA 0.173 4.644 4.470 0.003 0.000 0.247 36 S C 1.234 175.774 174.600 -0.100 0.000 1.031 36 S CA 0.001 58.167 58.200 -0.057 0.000 1.014 36 S CB 0.663 63.833 63.200 -0.051 0.000 0.918 36 S HN 0.347 nan 8.310 nan 0.000 0.519 37 Q N 0.351 120.061 119.800 -0.151 0.000 2.384 37 Q HA 0.247 4.588 4.340 0.003 0.000 0.207 37 Q C -1.103 174.500 176.000 -0.662 0.000 0.904 37 Q CA 0.445 56.035 55.803 -0.355 0.000 0.933 37 Q CB 0.415 28.935 28.738 -0.364 0.000 1.077 37 Q HN 0.766 nan 8.270 nan 0.000 0.522 38 Y N -0.626 119.663 120.300 -0.018 0.000 2.331 38 Y HA 0.168 4.719 4.550 0.003 0.000 0.326 38 Y C -0.377 175.515 175.900 -0.013 0.000 1.020 38 Y CA -0.769 57.331 58.100 -0.000 0.000 1.136 38 Y CB 1.582 40.050 38.460 0.013 0.000 1.157 38 Y HN -0.275 nan 8.280 nan 0.000 0.444 39 Q N 2.938 122.803 119.800 0.108 0.000 2.289 39 Q HA 0.422 4.763 4.340 0.003 0.000 0.273 39 Q C -0.748 175.311 176.000 0.097 0.000 1.029 39 Q CA -0.500 55.346 55.803 0.072 0.000 0.896 39 Q CB 0.806 29.572 28.738 0.048 0.000 1.182 39 Q HN 0.718 nan 8.270 nan 0.000 0.385 40 V N 3.777 123.727 119.914 0.061 0.000 2.581 40 V HA 0.988 5.109 4.120 0.003 0.000 0.303 40 V C 0.328 176.456 176.094 0.057 0.000 1.041 40 V CA 0.428 62.760 62.300 0.054 0.000 0.907 40 V CB 1.697 33.508 31.823 -0.021 0.000 0.994 40 V HN 0.945 nan 8.190 nan 0.000 0.442 41 G N 4.960 113.824 108.800 0.106 0.000 3.302 41 G HA2 0.695 4.656 3.960 0.003 0.000 0.170 41 G HA3 0.695 4.656 3.960 0.003 0.000 0.170 41 G C -2.806 172.216 174.900 0.204 0.000 1.119 41 G CA -0.730 44.443 45.100 0.121 0.000 0.826 41 G HN 0.735 nan 8.290 nan 0.000 0.646 42 P HA 0.363 nan 4.420 nan 0.000 0.276 42 P C -0.307 177.053 177.300 0.100 0.000 1.244 42 P CA -0.464 62.721 63.100 0.142 0.000 0.801 42 P CB 1.272 33.017 31.700 0.075 0.000 1.006 43 L N 1.768 122.976 121.223 -0.025 0.000 2.485 43 L HA 0.024 4.365 4.340 0.003 0.000 0.275 43 L C 1.784 178.576 176.870 -0.130 0.000 1.207 43 L CA 0.124 54.813 54.840 -0.252 0.000 0.855 43 L CB -0.027 41.865 42.059 -0.280 0.000 1.114 43 L HN 0.371 nan 8.230 nan 0.000 0.485 44 L N 2.182 123.316 121.223 -0.147 0.000 2.445 44 L HA 0.446 4.788 4.340 0.003 0.000 0.207 44 L C 0.899 177.723 176.870 -0.075 0.000 1.053 44 L CA 0.410 55.208 54.840 -0.070 0.000 0.841 44 L CB 0.026 42.067 42.059 -0.031 0.000 1.074 44 L HN 0.794 nan 8.230 nan 0.000 0.479 52 V N 3.880 123.706 119.914 -0.146 0.000 2.577 52 V HA 0.603 4.725 4.120 0.003 0.000 0.303 52 V C -1.276 174.730 176.094 -0.147 0.000 1.042 52 V CA -0.576 61.715 62.300 -0.014 0.000 0.872 52 V CB 1.411 33.229 31.823 -0.008 0.000 0.998 52 V HN 0.801 nan 8.190 nan 0.000 0.423 53 Y N 1.281 121.636 120.300 0.091 0.000 2.468 53 Y HA 0.543 5.094 4.550 0.002 0.000 0.342 53 Y C 0.737 176.670 175.900 0.056 0.000 1.021 53 Y CA -0.599 57.541 58.100 0.068 0.000 1.079 53 Y CB 2.144 40.654 38.460 0.082 0.000 1.226 53 Y HN 0.551 nan 8.280 nan 0.000 0.460 54 S N 0.948 116.768 115.700 0.200 0.000 2.548 54 S HA 0.661 5.133 4.470 0.003 0.000 0.277 54 S C 0.029 174.716 174.600 0.146 0.000 1.315 54 S CA -0.210 58.073 58.200 0.138 0.000 1.050 54 S CB -0.050 63.211 63.200 0.102 0.000 0.918 54 S HN 0.904 nan 8.310 nan 0.000 0.497 55 G N 2.511 111.383 108.800 0.121 0.000 2.642 55 G HA2 0.685 4.647 3.960 0.003 0.000 0.293 55 G HA3 0.685 4.647 3.960 0.003 0.000 0.293 55 G C -1.308 173.675 174.900 0.139 0.000 1.341 55 G CA -0.850 44.327 45.100 0.128 0.000 0.916 55 G HN 0.896 nan 8.290 nan 0.000 0.474 56 I N -2.218 118.450 120.570 0.164 0.000 2.533 56 I HA 0.698 4.869 4.170 0.003 0.000 0.290 56 I C -0.236 176.004 176.117 0.205 0.000 1.056 56 I CA -1.271 60.122 61.300 0.154 0.000 1.057 56 I CB 2.289 40.345 38.000 0.094 0.000 1.240 56 I HN 0.470 nan 8.210 nan 0.000 0.423 57 R N 4.376 125.005 120.500 0.214 0.000 2.296 57 R HA 0.314 4.656 4.340 0.003 0.000 0.323 57 R C 0.566 176.849 176.300 -0.028 0.000 1.067 57 R CA -0.154 56.008 56.100 0.103 0.000 0.946 57 R CB 1.368 31.750 30.300 0.136 0.000 0.991 57 R HN 0.843 nan 8.270 nan 0.000 0.448 58 V N 3.561 123.408 119.914 -0.112 0.000 2.667 58 V HA -0.179 3.943 4.120 0.003 0.000 0.252 58 V C 1.958 178.011 176.094 -0.068 0.000 1.065 58 V CA 2.357 64.616 62.300 -0.067 0.000 1.083 58 V CB -0.043 31.736 31.823 -0.072 0.000 0.692 58 V HN 0.988 nan 8.190 nan 0.000 0.468 59 S N 0.852 116.490 115.700 -0.104 0.000 2.442 59 S HA -0.172 4.300 4.470 0.003 0.000 0.236 59 S C 1.230 175.810 174.600 -0.033 0.000 1.007 59 S CA 1.478 59.636 58.200 -0.070 0.000 0.965 59 S CB -0.236 62.913 63.200 -0.084 0.000 0.773 59 S HN 0.895 nan 8.310 nan 0.000 0.504 60 D N -0.912 119.478 120.400 -0.018 0.000 2.682 60 D HA 0.049 4.691 4.640 0.003 0.000 0.291 60 D C -0.385 175.926 176.300 0.018 0.000 1.585 60 D CA -0.297 53.705 54.000 0.003 0.000 0.845 60 D CB -1.376 39.431 40.800 0.011 0.000 1.323 60 D HN 0.191 nan 8.370 nan 0.000 0.438 61 N N 0.688 119.401 118.700 0.021 0.000 2.693 61 N HA -0.195 4.546 4.740 0.003 0.000 0.249 61 N C -0.237 175.305 175.510 0.053 0.000 1.119 61 N CA 0.327 53.399 53.050 0.037 0.000 0.717 61 N CB -1.389 37.115 38.487 0.028 0.000 1.071 61 N HN 0.393 nan 8.380 nan 0.000 0.555 62 L N 2.087 123.350 121.223 0.067 0.000 2.410 62 L HA 0.316 4.657 4.340 0.003 0.000 0.273 62 L C -1.711 175.219 176.870 0.099 0.000 1.144 62 L CA -1.427 53.461 54.840 0.081 0.000 0.863 62 L CB 0.112 42.227 42.059 0.093 0.000 1.140 62 L HN -0.024 nan 8.230 nan 0.000 0.463 63 P HA 0.181 nan 4.420 nan 0.000 0.268 63 P C -1.053 176.304 177.300 0.095 0.000 1.204 63 P CA 0.023 63.174 63.100 0.086 0.000 0.768 63 P CB 0.950 32.690 31.700 0.066 0.000 0.842 64 V N -0.566 119.409 119.914 0.101 0.000 3.181 64 V HA 0.946 5.067 4.120 0.003 0.000 0.308 64 V C -1.052 175.081 176.094 0.065 0.000 1.214 64 V CA -1.540 60.809 62.300 0.082 0.000 1.053 64 V CB 1.675 33.549 31.823 0.084 0.000 1.069 64 V HN 0.632 nan 8.190 nan 0.000 0.441 65 A N 1.866 124.713 122.820 0.046 0.000 2.331 65 A HA 0.907 5.229 4.320 0.003 0.000 0.320 65 A C -0.728 176.877 177.584 0.036 0.000 1.138 65 A CA -0.670 51.401 52.037 0.057 0.000 0.790 65 A CB 0.964 19.998 19.000 0.055 0.000 1.206 65 A HN 0.919 nan 8.150 nan 0.000 0.470 66 I N 2.402 123.022 120.570 0.083 0.000 2.359 66 I HA 0.306 4.477 4.170 0.003 0.000 0.284 66 I C 0.058 176.272 176.117 0.162 0.000 1.018 66 I CA -0.309 61.024 61.300 0.056 0.000 1.173 66 I CB 1.422 39.463 38.000 0.067 0.000 1.326 66 I HN 0.673 nan 8.210 nan 0.000 0.462 67 K N 6.435 126.870 120.400 0.057 0.000 2.206 67 K HA 0.446 4.767 4.320 0.003 0.000 0.264 67 K C -0.876 175.750 176.600 0.044 0.000 0.967 67 K CA -0.504 55.852 56.287 0.114 0.000 0.844 67 K CB 0.966 33.504 32.500 0.062 0.000 1.099 67 K HN 0.562 nan 8.250 nan 0.000 0.441 68 H N 2.288 121.443 119.070 0.142 0.000 2.469 68 H HA 0.395 4.952 4.556 0.002 0.000 0.342 68 H C -0.933 174.455 175.328 0.101 0.000 1.115 68 H CA -1.027 55.105 56.048 0.140 0.000 1.204 68 H CB 1.995 31.854 29.762 0.161 0.000 1.492 68 H HN 0.209 nan 8.280 nan 0.000 0.499 69 V N 1.876 121.915 119.914 0.208 0.000 2.525 69 V HA 0.027 4.149 4.120 0.003 0.000 0.299 69 V C 0.207 176.394 176.094 0.155 0.000 1.034 69 V CA -0.821 61.555 62.300 0.127 0.000 0.863 69 V CB 1.899 33.749 31.823 0.044 0.000 0.999 69 V HN 0.644 nan 8.190 nan 0.000 0.423 70 E N 3.056 123.325 120.200 0.115 0.000 2.316 70 E HA 0.181 4.533 4.350 0.003 0.000 0.275 70 E C 0.968 177.648 176.600 0.133 0.000 1.029 70 E CA -0.333 56.139 56.400 0.120 0.000 0.871 70 E CB 1.389 31.140 29.700 0.085 0.000 1.022 70 E HN 0.698 nan 8.360 nan 0.000 0.418 71 K N 2.262 122.780 120.400 0.196 0.000 2.103 71 K HA -0.190 4.131 4.320 0.003 0.000 0.207 71 K C 1.412 178.159 176.600 0.246 0.000 1.048 71 K CA 1.778 58.239 56.287 0.289 0.000 0.930 71 K CB -0.036 32.681 32.500 0.362 0.000 0.716 71 K HN 0.479 nan 8.250 nan 0.000 0.444 72 D N 0.205 120.705 120.400 0.165 0.000 2.149 72 D HA -0.150 4.492 4.640 0.003 0.000 0.198 72 D C 1.967 178.327 176.300 0.100 0.000 0.990 72 D CA 1.454 55.531 54.000 0.129 0.000 0.839 72 D CB -0.146 40.707 40.800 0.089 0.000 0.948 72 D HN 0.257 nan 8.370 nan 0.000 0.460 73 R N 0.190 120.729 120.500 0.065 0.000 2.356 73 R HA 0.338 4.680 4.340 0.003 0.000 0.234 73 R C 0.735 177.018 176.300 -0.028 0.000 0.929 73 R CA 0.045 56.157 56.100 0.020 0.000 1.084 73 R CB -1.069 29.234 30.300 0.006 0.000 1.105 73 R HN 0.190 nan 8.270 nan 0.000 0.515 74 I N 0.858 121.411 120.570 -0.029 0.000 2.336 74 I HA 0.171 4.342 4.170 0.003 0.000 0.292 74 I C 1.153 177.243 176.117 -0.044 0.000 0.991 74 I CA -0.336 60.855 61.300 -0.181 0.000 1.227 74 I CB 2.352 40.050 38.000 -0.503 0.000 1.366 74 I HN 0.297 nan 8.210 nan 0.000 0.466 75 S N 1.994 117.643 115.700 -0.084 0.000 2.506 75 S HA 0.213 4.684 4.470 0.003 0.000 0.219 75 S C 0.225 174.862 174.600 0.062 0.000 1.031 75 S CA -0.203 58.026 58.200 0.049 0.000 0.911 75 S CB 0.201 63.416 63.200 0.025 0.000 0.812 75 S HN 0.542 nan 8.310 nan 0.000 0.497 76 D N 0.954 121.267 120.400 -0.145 0.000 2.308 76 D HA 0.596 5.238 4.640 0.003 0.000 0.242 76 D C -1.590 174.524 176.300 -0.310 0.000 1.059 76 D CA -0.171 53.766 54.000 -0.104 0.000 0.830 76 D CB 0.938 41.667 40.800 -0.118 0.000 1.161 76 D HN 0.349 nan 8.370 nan 0.000 0.494 77 W N 1.368 122.615 121.300 -0.088 0.000 2.864 77 W HA 0.734 5.395 4.660 0.001 0.000 0.343 77 W C 0.503 176.958 176.519 -0.107 0.000 1.109 77 W CA -0.787 56.487 57.345 -0.117 0.000 1.192 77 W CB 1.908 31.314 29.460 -0.088 0.000 1.426 77 W HN 0.379 nan 8.180 nan 0.000 0.529 78 G N -0.666 108.195 108.800 0.102 0.000 3.022 78 G HA2 0.695 4.657 3.960 0.003 0.000 0.284 78 G HA3 0.695 4.657 3.960 0.003 0.000 0.284 78 G C -1.757 173.155 174.900 0.021 0.000 1.375 78 G CA -0.523 44.595 45.100 0.029 0.000 0.902 78 G HN 0.549 nan 8.290 nan 0.000 0.538 79 E N -0.542 119.655 120.200 -0.005 0.000 2.248 79 E HA 0.696 5.047 4.350 0.003 0.000 0.267 79 E C -0.426 176.161 176.600 -0.022 0.000 0.877 79 E CA -0.824 55.575 56.400 -0.002 0.000 0.759 79 E CB 1.562 31.268 29.700 0.010 0.000 1.182 79 E HN 0.606 nan 8.360 nan 0.000 0.418 80 L N 1.970 123.185 121.223 -0.013 0.000 2.475 80 L HA 0.281 4.622 4.340 0.003 0.000 0.250 80 L C -1.138 175.735 176.870 0.006 0.000 1.224 80 L CA -1.313 53.522 54.840 -0.009 0.000 0.821 80 L CB 0.696 42.776 42.059 0.035 0.000 1.141 80 L HN 0.522 nan 8.230 nan 0.000 0.494 81 P HA -0.228 nan 4.420 nan 0.000 0.219 81 P C 0.681 177.992 177.300 0.018 0.000 1.158 81 P CA 1.584 64.688 63.100 0.007 0.000 0.895 81 P CB -0.195 31.508 31.700 0.006 0.000 0.792 82 N N -1.509 117.212 118.700 0.035 0.000 2.571 82 N HA -0.008 4.734 4.740 0.003 0.000 0.189 82 N C 1.319 176.853 175.510 0.041 0.000 1.154 82 N CA 1.297 54.371 53.050 0.040 0.000 0.907 82 N CB -0.800 37.720 38.487 0.055 0.000 0.977 82 N HN 0.307 nan 8.380 nan 0.000 0.449 83 G N -0.479 108.342 108.800 0.035 0.000 2.284 83 G HA2 -0.306 3.656 3.960 0.003 0.000 0.230 83 G HA3 -0.306 3.656 3.960 0.003 0.000 0.230 83 G C 0.273 175.198 174.900 0.043 0.000 1.021 83 G CA 0.421 45.539 45.100 0.031 0.000 0.619 83 G HN 0.821 nan 8.290 nan 0.000 0.510 84 T N -1.180 113.416 114.554 0.070 0.000 2.898 84 T HA 0.547 4.899 4.350 0.003 0.000 0.301 84 T C 0.253 175.008 174.700 0.092 0.000 1.049 84 T CA 0.182 62.342 62.100 0.099 0.000 1.095 84 T CB 1.900 70.863 68.868 0.159 0.000 0.976 84 T HN 0.540 nan 8.240 nan 0.000 0.539 85 R N 1.846 122.413 120.500 0.111 0.000 2.204 85 R HA 0.531 4.872 4.340 0.003 0.000 0.341 85 R C -0.206 176.214 176.300 0.199 0.000 1.035 85 R CA -0.616 55.552 56.100 0.114 0.000 0.887 85 R CB 0.224 30.559 30.300 0.059 0.000 1.114 85 R HN 0.742 nan 8.270 nan 0.000 0.473 86 V N 1.698 121.644 119.914 0.054 0.000 3.166 86 V HA 0.744 4.865 4.120 0.003 0.000 0.317 86 V C -2.612 173.289 176.094 -0.322 0.000 1.136 86 V CA -3.145 59.000 62.300 -0.257 0.000 1.035 86 V CB 1.783 33.221 31.823 -0.641 0.000 1.110 86 V HN 0.552 nan 8.190 nan 0.000 0.450 87 P HA 0.210 nan 4.420 nan 0.000 0.271 87 P C 0.604 177.562 177.300 -0.571 0.000 1.216 87 P CA -0.203 62.333 63.100 -0.939 0.000 0.776 87 P CB 0.486 31.552 31.700 -1.058 0.000 0.881 88 M N 3.200 122.541 119.600 -0.433 0.000 2.116 88 M HA -0.274 4.208 4.480 0.003 0.000 0.255 88 M C 1.796 177.928 176.300 -0.279 0.000 1.075 88 M CA 1.939 57.073 55.300 -0.276 0.000 1.087 88 M CB -1.064 31.411 32.600 -0.209 0.000 1.340 88 M HN 0.517 nan 8.290 nan 0.000 0.402 89 E N -1.179 118.831 120.200 -0.317 0.000 2.097 89 E HA -0.200 4.151 4.350 0.003 0.000 0.196 89 E C 1.740 178.172 176.600 -0.281 0.000 1.000 89 E CA 1.919 58.173 56.400 -0.244 0.000 0.804 89 E CB -0.102 29.455 29.700 -0.238 0.000 0.740 89 E HN 0.441 nan 8.360 nan 0.000 0.454 90 V N 0.053 119.727 119.914 -0.400 0.000 2.323 90 V HA -0.219 3.902 4.120 0.003 0.000 0.244 90 V C 2.382 178.256 176.094 -0.366 0.000 1.041 90 V CA 1.365 63.389 62.300 -0.460 0.000 1.025 90 V CB -0.181 31.174 31.823 -0.780 0.000 0.656 90 V HN 0.216 nan 8.190 nan 0.000 0.451 91 V N 0.121 119.839 119.914 -0.327 0.000 2.282 91 V HA -0.305 3.817 4.120 0.003 0.000 0.249 91 V C 2.301 178.272 176.094 -0.205 0.000 1.057 91 V CA 2.273 64.437 62.300 -0.228 0.000 1.032 91 V CB -0.607 31.111 31.823 -0.176 0.000 0.645 91 V HN 0.454 nan 8.190 nan 0.000 0.447 92 L N -1.112 119.979 121.223 -0.220 0.000 2.093 92 L HA -0.143 4.198 4.340 0.003 0.000 0.208 92 L C 2.388 179.028 176.870 -0.384 0.000 1.085 92 L CA 1.294 55.988 54.840 -0.242 0.000 0.755 92 L CB -0.506 41.444 42.059 -0.181 0.000 0.904 92 L HN 0.289 nan 8.230 nan 0.000 0.435 93 L N -0.605 120.375 121.223 -0.405 0.000 2.093 93 L HA -0.199 4.142 4.340 0.003 0.000 0.208 93 L C 2.949 179.664 176.870 -0.258 0.000 1.085 93 L CA 0.969 55.553 54.840 -0.427 0.000 0.755 93 L CB -0.422 41.458 42.059 -0.298 0.000 0.904 93 L HN 0.054 nan 8.230 nan 0.000 0.435 94 K N 0.057 120.341 120.400 -0.194 0.000 2.032 94 K HA -0.202 4.120 4.320 0.003 0.000 0.209 94 K C 2.039 178.567 176.600 -0.120 0.000 1.048 94 K CA 1.451 57.668 56.287 -0.117 0.000 0.927 94 K CB -0.417 32.032 32.500 -0.085 0.000 0.712 94 K HN 0.415 nan 8.250 nan 0.000 0.441 95 K N 0.432 120.741 120.400 -0.152 0.000 2.147 95 K HA -0.077 4.245 4.320 0.003 0.000 0.205 95 K C 2.075 178.589 176.600 -0.145 0.000 1.049 95 K CA 1.618 57.825 56.287 -0.135 0.000 0.936 95 K CB -0.173 32.246 32.500 -0.136 0.000 0.722 95 K HN 0.387 nan 8.250 nan 0.000 0.446 96 V N -3.173 116.633 119.914 -0.180 0.000 3.650 96 V HA 0.121 4.243 4.120 0.003 0.000 0.271 96 V C 1.290 177.410 176.094 0.044 0.000 1.281 96 V CA 0.527 62.763 62.300 -0.106 0.000 1.120 96 V CB 0.782 32.503 31.823 -0.170 0.000 0.856 96 V HN -0.026 nan 8.190 nan 0.000 0.443 97 S N 1.125 116.797 115.700 -0.047 0.000 2.603 97 S HA 0.204 4.675 4.470 0.003 0.000 0.220 97 S C 0.979 175.565 174.600 -0.023 0.000 0.967 97 S CA 0.249 58.432 58.200 -0.027 0.000 0.920 97 S CB -0.291 62.879 63.200 -0.052 0.000 0.773 97 S HN 0.654 nan 8.310 nan 0.000 0.529 98 S N 1.814 117.510 115.700 -0.006 0.000 2.545 98 S HA 0.569 5.040 4.470 0.003 0.000 0.275 98 S C 0.892 175.463 174.600 -0.049 0.000 1.299 98 S CA -0.074 58.103 58.200 -0.037 0.000 1.048 98 S CB 0.839 64.023 63.200 -0.027 0.000 0.938 98 S HN 0.681 nan 8.310 nan 0.000 0.496 99 G N 2.149 110.840 108.800 -0.181 0.000 2.752 99 G HA2 -0.204 3.757 3.960 0.003 0.000 0.234 99 G HA3 -0.204 3.757 3.960 0.003 0.000 0.234 99 G C -0.749 173.940 174.900 -0.352 0.000 1.367 99 G CA -0.654 44.254 45.100 -0.320 0.000 0.879 99 G HN 0.499 nan 8.290 nan 0.000 0.563 100 F N 1.501 121.419 119.950 -0.053 0.000 2.375 100 F HA 0.713 5.242 4.527 0.003 0.000 0.333 100 F C 1.175 176.863 175.800 -0.186 0.000 1.104 100 F CA 0.304 58.254 58.000 -0.084 0.000 1.149 100 F CB 1.940 40.908 39.000 -0.053 0.000 1.190 100 F HN 1.122 nan 8.300 nan 0.000 0.533 101 S N -0.250 115.436 115.700 -0.022 0.000 2.683 101 S HA 0.534 5.005 4.470 0.003 0.000 0.269 101 S C 0.022 174.563 174.600 -0.099 0.000 1.165 101 S CA -0.497 57.576 58.200 -0.211 0.000 0.840 101 S CB 0.925 63.674 63.200 -0.753 0.000 1.169 101 S HN 0.853 nan 8.310 nan 0.000 0.490 102 G N 0.023 108.758 108.800 -0.108 0.000 3.374 102 G HA2 0.480 4.442 3.960 0.003 0.000 0.252 102 G HA3 0.480 4.442 3.960 0.003 0.000 0.252 102 G C -0.348 174.549 174.900 -0.006 0.000 1.326 102 G CA -0.024 45.046 45.100 -0.049 0.000 1.133 102 G HN 0.716 nan 8.290 nan 0.000 0.528 103 V N 1.154 121.082 119.914 0.023 0.000 2.735 103 V HA 0.335 4.457 4.120 0.003 0.000 0.310 103 V C -0.201 175.958 176.094 0.107 0.000 1.061 103 V CA -1.223 61.154 62.300 0.127 0.000 0.913 103 V CB 2.213 34.170 31.823 0.223 0.000 1.005 103 V HN 0.043 nan 8.190 nan 0.000 0.428 104 I N 3.853 124.512 120.570 0.148 0.000 2.533 104 I HA 0.256 4.427 4.170 0.003 0.000 0.284 104 I C 0.743 176.914 176.117 0.090 0.000 1.109 104 I CA 0.307 61.672 61.300 0.108 0.000 1.412 104 I CB 0.528 38.594 38.000 0.109 0.000 1.396 104 I HN 0.588 nan 8.210 nan 0.000 0.543 105 R N 4.875 125.409 120.500 0.056 0.000 2.410 105 R HA 0.381 4.722 4.340 0.003 0.000 0.288 105 R C -0.473 175.843 176.300 0.025 0.000 1.051 105 R CA -0.950 55.166 56.100 0.026 0.000 1.021 105 R CB 1.039 31.356 30.300 0.029 0.000 1.032 105 R HN 0.332 nan 8.270 nan 0.000 0.481 106 L N 4.021 125.245 121.223 0.002 0.000 2.313 106 L HA 0.120 4.462 4.340 0.003 0.000 0.282 106 L C 0.293 177.185 176.870 0.038 0.000 1.092 106 L CA 0.533 55.385 54.840 0.020 0.000 0.831 106 L CB 0.622 42.682 42.059 0.002 0.000 1.159 106 L HN 0.715 nan 8.230 nan 0.000 0.442 107 L N 2.999 124.252 121.223 0.051 0.000 2.298 107 L HA 0.336 4.677 4.340 0.003 0.000 0.209 107 L C 0.124 177.020 176.870 0.044 0.000 1.084 107 L CA 0.255 55.129 54.840 0.056 0.000 0.816 107 L CB -0.017 42.093 42.059 0.085 0.000 0.967 107 L HN 0.643 nan 8.230 nan 0.000 0.460 108 D N -1.836 118.586 120.400 0.037 0.000 2.710 108 D HA 0.293 4.934 4.640 0.003 0.000 0.276 108 D C -2.007 174.276 176.300 -0.028 0.000 1.267 108 D CA -0.369 53.577 54.000 -0.090 0.000 0.772 108 D CB 1.788 42.517 40.800 -0.119 0.000 1.299 108 D HN -0.020 nan 8.370 nan 0.000 0.421 109 W N 0.688 121.744 121.300 -0.406 0.000 3.066 109 W HA 0.700 5.362 4.660 0.003 0.000 0.330 109 W C -2.086 174.092 176.519 -0.569 0.000 1.253 109 W CA -0.983 56.184 57.345 -0.295 0.000 1.187 109 W CB 0.271 29.686 29.460 -0.076 0.000 1.434 109 W HN 0.288 nan 8.180 nan 0.000 0.572 110 F N 1.134 121.276 119.950 0.320 0.000 2.591 110 F HA 0.346 4.874 4.527 0.002 0.000 0.309 110 F C 0.008 175.983 175.800 0.291 0.000 1.098 110 F CA -1.056 57.002 58.000 0.096 0.000 0.937 110 F CB 2.401 41.400 39.000 -0.002 0.000 1.250 110 F HN 0.351 nan 8.300 nan 0.000 0.447 111 E N 2.414 122.794 120.200 0.300 0.000 2.266 111 E HA 0.588 4.940 4.350 0.003 0.000 0.277 111 E C -0.801 175.754 176.600 -0.076 0.000 1.018 111 E CA -0.503 55.822 56.400 -0.126 0.000 0.840 111 E CB 1.152 30.750 29.700 -0.169 0.000 1.082 111 E HN 0.621 nan 8.360 nan 0.000 0.395 112 R N 3.173 123.572 120.500 -0.168 0.000 2.919 112 R HA 0.282 4.623 4.340 0.003 0.000 0.260 112 R C -1.850 174.398 176.300 -0.087 0.000 1.067 112 R CA -1.875 54.183 56.100 -0.071 0.000 1.003 112 R CB 1.001 31.293 30.300 -0.014 0.000 1.192 112 R HN 0.371 nan 8.270 nan 0.000 0.488 113 P HA -0.206 nan 4.420 nan 0.000 0.216 113 P C -0.076 177.225 177.300 0.001 0.000 1.157 113 P CA 1.593 64.684 63.100 -0.015 0.000 0.880 113 P CB 0.248 31.948 31.700 -0.000 0.000 0.791 114 D N -2.221 118.190 120.400 0.017 0.000 2.433 114 D HA 0.116 4.758 4.640 0.003 0.000 0.211 114 D C 0.455 176.806 176.300 0.084 0.000 1.114 114 D CA 0.408 54.441 54.000 0.056 0.000 0.837 114 D CB 0.603 41.436 40.800 0.056 0.000 0.984 114 D HN 0.258 nan 8.370 nan 0.000 0.505 115 S N -0.797 114.933 115.700 0.049 0.000 2.638 115 S HA 0.650 5.122 4.470 0.003 0.000 0.274 115 S C -0.918 173.680 174.600 -0.003 0.000 1.157 115 S CA -0.858 57.409 58.200 0.112 0.000 0.826 115 S CB 1.678 64.978 63.200 0.166 0.000 1.139 115 S HN -0.107 nan 8.310 nan 0.000 0.474 116 F N 0.115 120.137 119.950 0.120 0.000 2.507 116 F HA 0.748 5.275 4.527 0.001 0.000 0.327 116 F C -0.337 175.518 175.800 0.091 0.000 1.068 116 F CA -0.763 57.319 58.000 0.138 0.000 0.965 116 F CB 2.176 41.210 39.000 0.057 0.000 1.192 116 F HN 0.436 nan 8.300 nan 0.000 0.476 117 V N 3.801 123.898 119.914 0.305 0.000 2.531 117 V HA 0.437 4.559 4.120 0.003 0.000 0.301 117 V C -1.022 175.202 176.094 0.216 0.000 1.034 117 V CA -0.686 61.659 62.300 0.076 0.000 0.865 117 V CB 1.715 33.508 31.823 -0.050 0.000 0.995 117 V HN 0.383 nan 8.190 nan 0.000 0.424 118 L N 5.842 127.119 121.223 0.089 0.000 2.322 118 L HA 0.588 4.929 4.340 0.003 0.000 0.281 118 L C -0.366 176.525 176.870 0.035 0.000 1.014 118 L CA -0.378 54.528 54.840 0.110 0.000 0.815 118 L CB 1.696 43.788 42.059 0.054 0.000 1.247 118 L HN 0.363 nan 8.230 nan 0.000 0.421 119 I N 4.852 125.439 120.570 0.028 0.000 2.321 119 I HA 0.434 4.605 4.170 0.003 0.000 0.291 119 I C -0.076 176.041 176.117 -0.001 0.000 0.998 119 I CA -0.402 60.859 61.300 -0.065 0.000 1.227 119 I CB 0.875 38.779 38.000 -0.160 0.000 1.368 119 I HN 0.410 nan 8.210 nan 0.000 0.466 120 L N 4.636 125.863 121.223 0.006 0.000 2.333 120 L HA 0.463 4.804 4.340 0.003 0.000 0.269 120 L C 0.626 177.524 176.870 0.047 0.000 1.010 120 L CA -0.959 53.902 54.840 0.036 0.000 0.818 120 L CB 1.599 43.685 42.059 0.044 0.000 1.306 120 L HN 0.465 nan 8.230 nan 0.000 0.430 121 E N 1.672 121.906 120.200 0.057 0.000 2.568 121 E HA -0.040 4.312 4.350 0.003 0.000 0.262 121 E C -0.373 176.261 176.600 0.057 0.000 0.961 121 E CA 0.598 57.035 56.400 0.062 0.000 0.945 121 E CB 0.633 30.370 29.700 0.063 0.000 0.924 121 E HN 0.269 nan 8.360 nan 0.000 0.467 122 R N 4.572 125.107 120.500 0.058 0.000 2.422 122 R HA 0.286 4.628 4.340 0.003 0.000 0.307 122 R C -2.547 173.781 176.300 0.048 0.000 1.004 122 R CA -1.898 54.233 56.100 0.052 0.000 0.882 122 R CB 0.969 31.303 30.300 0.057 0.000 1.164 122 R HN 0.269 nan 8.270 nan 0.000 0.489 123 P HA 0.253 nan 4.420 nan 0.000 0.276 123 P C -1.276 176.045 177.300 0.034 0.000 1.244 123 P CA -0.318 62.802 63.100 0.033 0.000 0.801 123 P CB 1.336 33.049 31.700 0.022 0.000 1.006 124 E N 1.315 121.535 120.200 0.033 0.000 2.343 124 E HA 0.384 4.736 4.350 0.003 0.000 0.288 124 E C -2.791 173.829 176.600 0.032 0.000 0.907 124 E CA -1.860 54.561 56.400 0.035 0.000 0.792 124 E CB 0.746 30.469 29.700 0.038 0.000 1.275 124 E HN 0.259 nan 8.360 nan 0.000 0.402 125 P HA 0.471 nan 4.420 nan 0.000 0.277 125 P C -1.003 176.324 177.300 0.045 0.000 1.240 125 P CA -0.625 62.501 63.100 0.043 0.000 0.798 125 P CB 1.361 33.090 31.700 0.049 0.000 0.979 126 V N 1.190 121.132 119.914 0.047 0.000 3.049 126 V HA 0.504 4.625 4.120 0.003 0.000 0.309 126 V C -1.128 175.000 176.094 0.056 0.000 1.148 126 V CA -0.455 61.868 62.300 0.039 0.000 0.990 126 V CB 2.283 34.123 31.823 0.028 0.000 1.039 126 V HN 0.789 nan 8.190 nan 0.000 0.430 127 Q N 2.125 121.957 119.800 0.054 0.000 2.391 127 Q HA 0.435 4.776 4.340 0.003 0.000 0.279 127 Q C -1.837 174.202 176.000 0.064 0.000 1.028 127 Q CA -0.734 55.123 55.803 0.090 0.000 0.836 127 Q CB 2.379 31.215 28.738 0.164 0.000 1.414 127 Q HN 0.986 nan 8.270 nan 0.000 0.397 128 D N 1.465 121.920 120.400 0.092 0.000 2.312 128 D HA 0.088 4.729 4.640 0.003 0.000 0.248 128 D C 0.715 177.097 176.300 0.137 0.000 1.086 128 D CA -0.619 53.427 54.000 0.077 0.000 0.948 128 D CB 0.886 41.735 40.800 0.081 0.000 1.162 128 D HN 0.470 nan 8.370 nan 0.000 0.446 129 L N 1.232 122.511 121.223 0.094 0.000 2.201 129 L HA 0.055 4.397 4.340 0.003 0.000 0.212 129 L C 1.614 178.629 176.870 0.242 0.000 1.105 129 L CA 1.337 56.263 54.840 0.143 0.000 0.775 129 L CB -0.927 41.165 42.059 0.056 0.000 0.913 129 L HN 0.648 nan 8.230 nan 0.000 0.440 130 F N 0.242 120.261 119.950 0.115 0.000 2.113 130 F HA -0.205 4.324 4.527 0.003 0.000 0.297 130 F C 2.056 177.930 175.800 0.125 0.000 1.103 130 F CA 1.891 59.960 58.000 0.115 0.000 1.248 130 F CB -0.184 38.861 39.000 0.075 0.000 0.999 130 F HN 0.168 nan 8.300 nan 0.000 0.475 131 D N -0.091 120.457 120.400 0.248 0.000 2.178 131 D HA -0.188 4.453 4.640 0.003 0.000 0.202 131 D C 2.009 178.363 176.300 0.091 0.000 0.974 131 D CA 1.149 55.233 54.000 0.140 0.000 0.841 131 D CB -0.697 40.221 40.800 0.197 0.000 0.953 131 D HN 0.381 nan 8.370 nan 0.000 0.478 132 F N 1.250 121.213 119.950 0.021 0.000 2.146 132 F HA -0.080 4.448 4.527 0.002 0.000 0.298 132 F C 2.118 177.917 175.800 -0.002 0.000 1.096 132 F CA 1.082 59.107 58.000 0.041 0.000 1.275 132 F CB -0.115 38.948 39.000 0.105 0.000 1.008 132 F HN -0.158 nan 8.300 nan 0.000 0.480 133 I N -0.542 120.081 120.570 0.088 0.000 2.315 133 I HA -0.271 3.901 4.170 0.003 0.000 0.248 133 I C 2.189 178.189 176.117 -0.195 0.000 1.117 133 I CA 1.505 62.773 61.300 -0.053 0.000 1.404 133 I CB -0.781 37.213 38.000 -0.008 0.000 1.071 133 I HN 0.117 nan 8.210 nan 0.000 0.419 134 T N 0.337 114.723 114.554 -0.281 0.000 2.720 134 T HA -0.208 4.144 4.350 0.003 0.000 0.268 134 T C 1.730 176.328 174.700 -0.169 0.000 1.037 134 T CA 1.564 63.507 62.100 -0.263 0.000 1.144 134 T CB -0.231 68.461 68.868 -0.293 0.000 0.864 134 T HN 0.444 nan 8.240 nan 0.000 0.444 135 E N 0.251 120.348 120.200 -0.171 0.000 2.076 135 E HA 0.020 4.371 4.350 0.003 0.000 0.190 135 E C 2.547 179.022 176.600 -0.209 0.000 0.979 135 E CA 0.491 56.794 56.400 -0.162 0.000 0.807 135 E CB 0.076 29.688 29.700 -0.147 0.000 0.761 135 E HN 0.210 nan 8.360 nan 0.000 0.454 136 R N 0.340 120.644 120.500 -0.326 0.000 2.246 136 R HA 0.127 4.469 4.340 0.003 0.000 0.199 136 R C 1.050 177.232 176.300 -0.196 0.000 0.984 136 R CA 0.749 56.658 56.100 -0.319 0.000 1.015 136 R CB 0.290 30.256 30.300 -0.555 0.000 0.930 136 R HN 0.195 nan 8.270 nan 0.000 0.475 137 G N 0.706 109.407 108.800 -0.165 0.000 2.693 137 G HA2 -0.281 3.680 3.960 0.003 0.000 0.226 137 G HA3 -0.281 3.680 3.960 0.003 0.000 0.226 137 G C -0.403 174.441 174.900 -0.092 0.000 1.354 137 G CA -0.373 44.661 45.100 -0.111 0.000 0.873 137 G HN 0.471 nan 8.290 nan 0.000 0.562 138 A N -0.307 122.468 122.820 -0.076 0.000 2.566 138 A HA 0.468 4.790 4.320 0.003 0.000 0.245 138 A C 1.017 178.565 177.584 -0.060 0.000 1.056 138 A CA 0.668 52.663 52.037 -0.071 0.000 0.757 138 A CB -0.398 18.552 19.000 -0.083 0.000 0.979 138 A HN 1.260 nan 8.150 nan 0.000 0.508 139 L N 2.895 124.094 121.223 -0.041 0.000 2.417 139 L HA 0.151 4.493 4.340 0.003 0.000 0.268 139 L C 0.925 177.761 176.870 -0.056 0.000 1.158 139 L CA -0.397 54.418 54.840 -0.043 0.000 0.819 139 L CB 0.406 42.451 42.059 -0.024 0.000 1.112 139 L HN 0.755 nan 8.230 nan 0.000 0.458 140 Q N 1.584 121.342 119.800 -0.071 0.000 2.333 140 Q HA -0.068 4.274 4.340 0.003 0.000 0.299 140 Q C 0.795 176.768 176.000 -0.045 0.000 1.067 140 Q CA 0.158 55.932 55.803 -0.048 0.000 0.943 140 Q CB 0.800 29.524 28.738 -0.023 0.000 1.233 140 Q HN 0.551 nan 8.270 nan 0.000 0.401 141 E N 1.762 121.985 120.200 0.038 0.000 2.118 141 E HA -0.272 4.080 4.350 0.003 0.000 0.195 141 E C 1.617 178.235 176.600 0.030 0.000 0.992 141 E CA 1.191 57.690 56.400 0.166 0.000 0.804 141 E CB 0.094 29.970 29.700 0.293 0.000 0.741 141 E HN 0.655 nan 8.360 nan 0.000 0.458 142 E N 0.671 120.837 120.200 -0.057 0.000 2.118 142 E HA -0.220 4.131 4.350 0.003 0.000 0.195 142 E C 2.094 178.559 176.600 -0.226 0.000 0.992 142 E CA 0.720 57.048 56.400 -0.120 0.000 0.804 142 E CB 0.062 29.762 29.700 0.001 0.000 0.741 142 E HN 0.107 nan 8.360 nan 0.000 0.458 143 L N 0.580 121.556 121.223 -0.412 0.000 2.068 143 L HA 0.071 4.413 4.340 0.003 0.000 0.204 143 L C 2.261 178.840 176.870 -0.485 0.000 1.076 143 L CA 2.010 56.443 54.840 -0.678 0.000 0.753 143 L CB -0.777 40.703 42.059 -0.965 0.000 0.910 143 L HN 0.140 nan 8.230 nan 0.000 0.439 144 A N -0.170 122.526 122.820 -0.207 0.000 1.978 144 A HA -0.268 4.053 4.320 0.003 0.000 0.220 144 A C 2.549 180.276 177.584 0.238 0.000 1.170 144 A CA 1.926 54.000 52.037 0.061 0.000 0.636 144 A CB -0.697 18.409 19.000 0.177 0.000 0.810 144 A HN 0.541 nan 8.150 nan 0.000 0.448 145 R N -0.442 120.094 120.500 0.061 0.000 2.073 145 R HA -0.097 4.244 4.340 0.003 0.000 0.229 145 R C 2.468 178.828 176.300 0.101 0.000 1.120 145 R CA 1.786 57.831 56.100 -0.092 0.000 0.967 145 R CB -0.344 29.613 30.300 -0.572 0.000 0.862 145 R HN 0.517 nan 8.270 nan 0.000 0.436 146 S N -0.138 115.577 115.700 0.024 0.000 2.355 146 S HA -0.109 4.362 4.470 0.003 0.000 0.222 146 S C 1.893 176.715 174.600 0.370 0.000 1.031 146 S CA 1.004 59.275 58.200 0.119 0.000 0.993 146 S CB -0.434 62.782 63.200 0.027 0.000 0.859 146 S HN 0.471 nan 8.310 nan 0.000 0.453 147 F N 0.088 120.105 119.950 0.112 0.000 2.069 147 F HA -0.082 4.447 4.527 0.003 0.000 0.298 147 F C 2.248 178.179 175.800 0.217 0.000 1.113 147 F CA 1.303 59.376 58.000 0.121 0.000 1.214 147 F CB -0.453 38.598 39.000 0.086 0.000 0.978 147 F HN 0.297 nan 8.300 nan 0.000 0.474 148 F N 0.363 120.525 119.950 0.354 0.000 2.171 148 F HA -0.263 4.266 4.527 0.002 0.000 0.300 148 F C 2.310 178.271 175.800 0.269 0.000 1.090 148 F CA 1.332 59.502 58.000 0.283 0.000 1.293 148 F CB -0.725 38.478 39.000 0.338 0.000 1.013 148 F HN 0.121 nan 8.300 nan 0.000 0.486 149 W N 1.392 122.771 121.300 0.132 0.000 2.355 149 W HA -0.241 4.421 4.660 0.003 0.000 0.309 149 W C 2.089 178.582 176.519 -0.043 0.000 1.206 149 W CA 2.130 59.478 57.345 0.004 0.000 1.284 149 W CB -0.694 28.795 29.460 0.048 0.000 1.145 149 W HN 0.177 nan 8.180 nan 0.000 0.502 150 Q N -0.161 119.787 119.800 0.246 0.000 2.124 150 Q HA -0.187 4.154 4.340 0.003 0.000 0.202 150 Q C 2.155 178.117 176.000 -0.064 0.000 0.977 150 Q CA 1.881 57.740 55.803 0.094 0.000 0.850 150 Q CB -0.442 28.360 28.738 0.107 0.000 0.901 150 Q HN 0.132 nan 8.270 nan 0.000 0.429 151 V N 1.012 120.873 119.914 -0.088 0.000 2.358 151 V HA -0.247 3.874 4.120 0.003 0.000 0.246 151 V C 2.161 178.110 176.094 -0.242 0.000 1.047 151 V CA 1.401 63.608 62.300 -0.155 0.000 1.035 151 V CB -0.428 31.320 31.823 -0.125 0.000 0.658 151 V HN 0.329 nan 8.190 nan 0.000 0.452 152 L N -0.417 120.584 121.223 -0.370 0.000 2.042 152 L HA -0.165 4.176 4.340 0.003 0.000 0.210 152 L C 2.727 179.392 176.870 -0.340 0.000 1.076 152 L CA 1.436 56.057 54.840 -0.365 0.000 0.749 152 L CB -0.625 41.139 42.059 -0.491 0.000 0.893 152 L HN 0.317 nan 8.230 nan 0.000 0.432 153 E N 0.067 120.049 120.200 -0.365 0.000 2.110 153 E HA -0.203 4.148 4.350 0.003 0.000 0.193 153 E C 2.283 178.788 176.600 -0.160 0.000 0.988 153 E CA 1.380 57.620 56.400 -0.268 0.000 0.804 153 E CB -0.169 29.412 29.700 -0.197 0.000 0.745 153 E HN 0.510 nan 8.360 nan 0.000 0.458 154 A N 0.891 123.629 122.820 -0.136 0.000 1.897 154 A HA -0.091 4.231 4.320 0.003 0.000 0.215 154 A C 2.585 180.130 177.584 -0.064 0.000 1.181 154 A CA 1.122 53.124 52.037 -0.059 0.000 0.620 154 A CB -0.502 18.462 19.000 -0.059 0.000 0.821 154 A HN 0.124 nan 8.150 nan 0.000 0.443 155 V N -0.023 119.775 119.914 -0.192 0.000 2.427 155 V HA -0.222 3.899 4.120 0.003 0.000 0.248 155 V C 2.591 178.315 176.094 -0.617 0.000 1.051 155 V CA 2.021 64.120 62.300 -0.334 0.000 1.048 155 V CB -0.806 30.831 31.823 -0.309 0.000 0.666 155 V HN 0.502 nan 8.190 nan 0.000 0.456 156 R N -0.580 119.578 120.500 -0.570 0.000 2.091 156 R HA -0.228 4.113 4.340 0.003 0.000 0.238 156 R C 2.348 178.505 176.300 -0.238 0.000 1.136 156 R CA 2.031 57.816 56.100 -0.524 0.000 0.959 156 R CB -0.559 29.515 30.300 -0.375 0.000 0.856 156 R HN 0.661 nan 8.270 nan 0.000 0.437 157 H N 0.175 119.125 119.070 -0.200 0.000 2.319 157 H HA -0.150 4.407 4.556 0.003 0.000 0.299 157 H C 1.988 177.285 175.328 -0.052 0.000 1.092 157 H CA 2.051 58.041 56.048 -0.097 0.000 1.302 157 H CB -0.362 29.363 29.762 -0.062 0.000 1.373 157 H HN 0.176 nan 8.280 nan 0.000 0.497 158 C N 0.306 119.557 119.300 -0.081 0.000 2.413 158 C HA -0.169 4.292 4.460 0.003 0.000 0.277 158 C C 2.581 177.587 174.990 0.026 0.000 1.228 158 C CA 1.406 60.418 59.018 -0.011 0.000 1.731 158 C CB -1.260 26.608 27.740 0.214 0.000 2.042 158 C HN 0.733 nan 8.230 nan 0.000 0.468 159 H N 0.150 119.134 119.070 -0.143 0.000 2.387 159 H HA -0.146 4.412 4.556 0.003 0.000 0.299 159 H C 1.954 177.202 175.328 -0.135 0.000 1.099 159 H CA 1.544 57.511 56.048 -0.135 0.000 1.315 159 H CB -0.292 29.344 29.762 -0.209 0.000 1.380 159 H HN 0.594 nan 8.280 nan 0.000 0.513 160 N N 0.035 118.708 118.700 -0.044 0.000 2.223 160 N HA -0.117 4.624 4.740 0.003 0.000 0.185 160 N C 1.243 176.682 175.510 -0.118 0.000 1.016 160 N CA 1.109 54.108 53.050 -0.086 0.000 0.863 160 N CB 0.089 38.511 38.487 -0.107 0.000 0.983 160 N HN 0.256 nan 8.380 nan 0.000 0.429 161 C N -0.323 118.869 119.300 -0.181 0.000 2.626 161 C HA 0.377 4.838 4.460 0.003 0.000 0.266 161 C C 1.536 176.467 174.990 -0.099 0.000 1.317 161 C CA 0.094 59.011 59.018 -0.168 0.000 1.716 161 C CB -1.157 26.428 27.740 -0.259 0.000 1.819 161 C HN 0.632 nan 8.230 nan 0.000 0.578 162 G N 0.726 109.488 108.800 -0.063 0.000 2.149 162 G HA2 -0.186 3.775 3.960 0.003 0.000 0.235 162 G HA3 -0.186 3.775 3.960 0.003 0.000 0.235 162 G C -0.158 174.727 174.900 -0.025 0.000 1.018 162 G CA 0.307 45.382 45.100 -0.041 0.000 0.728 162 G HN 0.424 nan 8.290 nan 0.000 0.508 163 V N 0.447 120.359 119.914 -0.003 0.000 2.495 163 V HA 0.721 4.842 4.120 0.003 0.000 0.298 163 V C 0.028 176.195 176.094 0.121 0.000 1.031 163 V CA -0.965 61.363 62.300 0.046 0.000 0.871 163 V CB 1.818 33.664 31.823 0.038 0.000 0.988 163 V HN 0.385 nan 8.190 nan 0.000 0.432 164 L N 4.043 125.322 121.223 0.094 0.000 2.287 164 L HA 0.476 4.817 4.340 0.003 0.000 0.287 164 L C 1.182 178.147 176.870 0.158 0.000 1.022 164 L CA 0.160 55.060 54.840 0.099 0.000 0.814 164 L CB 1.023 43.064 42.059 -0.029 0.000 1.217 164 L HN 0.729 nan 8.230 nan 0.000 0.420 165 H N 4.782 123.922 119.070 0.117 0.000 2.333 165 H HA 0.000 4.558 4.556 0.003 0.000 0.302 165 H C 0.576 175.855 175.328 -0.083 0.000 1.075 165 H CA 1.845 57.881 56.048 -0.019 0.000 1.348 165 H CB 0.531 30.208 29.762 -0.142 0.000 1.393 165 H HN 0.717 nan 8.280 nan 0.000 0.509 166 R N -0.394 120.184 120.500 0.130 0.000 3.994 166 R HA -0.176 4.166 4.340 0.003 0.000 0.403 166 R C -0.522 175.819 176.300 0.069 0.000 1.126 166 R CA 1.109 57.248 56.100 0.065 0.000 1.143 166 R CB -1.518 28.752 30.300 -0.050 0.000 1.695 166 R HN 0.335 nan 8.270 nan 0.000 0.555 167 D N 0.293 120.813 120.400 0.201 0.000 2.940 167 D HA 0.261 4.902 4.640 0.003 0.000 0.366 167 D C -0.297 176.028 176.300 0.042 0.000 1.446 167 D CA -0.280 53.767 54.000 0.078 0.000 0.780 167 D CB 0.251 40.993 40.800 -0.097 0.000 1.206 167 D HN 0.149 nan 8.370 nan 0.000 0.454 168 I N 2.088 122.638 120.570 -0.033 0.000 2.598 168 I HA 0.099 4.271 4.170 0.003 0.000 0.284 168 I C 0.551 176.481 176.117 -0.312 0.000 1.140 168 I CA 0.674 61.834 61.300 -0.234 0.000 1.420 168 I CB 0.194 38.122 38.000 -0.119 0.000 1.387 168 I HN 0.067 nan 8.210 nan 0.000 0.553 169 K N 3.113 123.291 120.400 -0.371 0.000 2.711 169 K HA 0.216 4.538 4.320 0.003 0.000 0.294 169 K C -0.325 176.163 176.600 -0.187 0.000 1.037 169 K CA -0.824 55.123 56.287 -0.567 0.000 0.858 169 K CB 0.586 32.330 32.500 -1.260 0.000 1.521 169 K HN 0.335 nan 8.250 nan 0.000 0.386 170 D N 0.676 121.087 120.400 0.018 0.000 2.218 170 D HA -0.195 4.446 4.640 0.003 0.000 0.204 170 D C 0.824 177.191 176.300 0.111 0.000 0.976 170 D CA 1.517 55.598 54.000 0.135 0.000 0.853 170 D CB -0.140 40.825 40.800 0.276 0.000 0.939 170 D HN 0.677 nan 8.370 nan 0.000 0.481 171 E N -0.251 119.985 120.200 0.059 0.000 2.274 171 E HA -0.031 4.320 4.350 0.003 0.000 0.194 171 E C 0.661 177.234 176.600 -0.046 0.000 0.996 171 E CA 0.442 56.847 56.400 0.009 0.000 0.840 171 E CB -0.147 29.485 29.700 -0.112 0.000 0.772 171 E HN 0.240 nan 8.360 nan 0.000 0.491 172 N N 0.658 119.303 118.700 -0.092 0.000 2.327 172 N HA 0.197 4.939 4.740 0.003 0.000 0.231 172 N C -0.631 174.808 175.510 -0.118 0.000 1.130 172 N CA 0.314 53.301 53.050 -0.105 0.000 0.845 172 N CB 0.592 39.007 38.487 -0.119 0.000 1.073 172 N HN 0.113 nan 8.380 nan 0.000 0.496 173 I N 0.980 121.501 120.570 -0.083 0.000 2.499 173 I HA 0.308 4.479 4.170 0.003 0.000 0.288 173 I C -0.649 175.416 176.117 -0.087 0.000 1.048 173 I CA -0.567 60.672 61.300 -0.102 0.000 1.062 173 I CB 2.233 40.163 38.000 -0.117 0.000 1.238 173 I HN -0.306 nan 8.210 nan 0.000 0.426 174 L N 6.624 127.789 121.223 -0.097 0.000 2.325 174 L HA 0.599 4.941 4.340 0.003 0.000 0.278 174 L C -0.571 176.202 176.870 -0.161 0.000 1.023 174 L CA -0.801 53.986 54.840 -0.088 0.000 0.811 174 L CB 2.000 44.033 42.059 -0.043 0.000 1.249 174 L HN 0.453 nan 8.230 nan 0.000 0.431 175 I N 1.939 122.403 120.570 -0.177 0.000 2.330 175 I HA 0.144 4.315 4.170 0.003 0.000 0.289 175 I C -0.112 175.941 176.117 -0.105 0.000 1.001 175 I CA -0.430 60.725 61.300 -0.241 0.000 1.193 175 I CB 1.359 39.136 38.000 -0.372 0.000 1.345 175 I HN 0.490 nan 8.210 nan 0.000 0.461 176 D N 7.083 127.436 120.400 -0.079 0.000 2.344 176 D HA 0.108 4.749 4.640 0.003 0.000 0.253 176 D C 0.841 177.148 176.300 0.011 0.000 1.255 176 D CA 0.136 54.125 54.000 -0.018 0.000 0.894 176 D CB 1.068 41.861 40.800 -0.011 0.000 1.067 176 D HN 0.480 nan 8.370 nan 0.000 0.492 177 L N 3.522 124.774 121.223 0.048 0.000 2.217 177 L HA -0.092 4.250 4.340 0.003 0.000 0.211 177 L C 1.820 178.795 176.870 0.173 0.000 1.107 177 L CA 0.414 55.317 54.840 0.104 0.000 0.783 177 L CB -0.229 41.906 42.059 0.126 0.000 0.919 177 L HN 0.309 nan 8.230 nan 0.000 0.442 178 N N 0.321 119.106 118.700 0.142 0.000 2.290 178 N HA -0.047 4.694 4.740 0.003 0.000 0.179 178 N C 1.825 177.478 175.510 0.237 0.000 1.016 178 N CA 0.985 54.155 53.050 0.200 0.000 0.871 178 N CB 0.024 38.553 38.487 0.070 0.000 0.987 178 N HN 0.267 nan 8.380 nan 0.000 0.431 179 R N -0.465 120.104 120.500 0.116 0.000 2.254 179 R HA 0.197 4.538 4.340 0.003 0.000 0.195 179 R C 0.713 177.045 176.300 0.052 0.000 0.957 179 R CA 0.517 56.660 56.100 0.072 0.000 1.024 179 R CB 0.301 30.618 30.300 0.029 0.000 0.952 179 R HN 0.157 nan 8.270 nan 0.000 0.484 180 G N 1.889 110.724 108.800 0.058 0.000 2.176 180 G HA2 -0.302 3.660 3.960 0.003 0.000 0.252 180 G HA3 -0.302 3.660 3.960 0.003 0.000 0.252 180 G C -0.407 174.514 174.900 0.034 0.000 1.024 180 G CA 0.128 45.264 45.100 0.060 0.000 0.755 180 G HN 0.368 nan 8.290 nan 0.000 0.507 181 E N -0.808 119.382 120.200 -0.015 0.000 2.166 181 E HA 0.596 4.947 4.350 0.003 0.000 0.275 181 E C -0.170 176.359 176.600 -0.118 0.000 0.941 181 E CA -0.956 55.418 56.400 -0.043 0.000 0.784 181 E CB 1.292 30.976 29.700 -0.027 0.000 1.115 181 E HN 0.102 nan 8.360 nan 0.000 0.399 182 L N 3.568 124.698 121.223 -0.155 0.000 2.334 182 L HA 0.347 4.688 4.340 0.003 0.000 0.277 182 L C -0.337 176.461 176.870 -0.121 0.000 1.075 182 L CA -0.115 54.596 54.840 -0.215 0.000 0.804 182 L CB 0.724 42.609 42.059 -0.290 0.000 1.174 182 L HN 0.303 nan 8.230 nan 0.000 0.438 183 K N 4.206 124.542 120.400 -0.107 0.000 2.443 183 K HA 0.482 4.803 4.320 0.003 0.000 0.252 183 K C -1.105 175.465 176.600 -0.051 0.000 0.933 183 K CA -0.593 55.665 56.287 -0.049 0.000 0.792 183 K CB 2.250 34.741 32.500 -0.014 0.000 1.185 183 K HN 0.442 nan 8.250 nan 0.000 0.425 184 L N 4.557 125.766 121.223 -0.023 0.000 2.349 184 L HA 0.434 4.775 4.340 0.003 0.000 0.275 184 L C 0.733 177.621 176.870 0.030 0.000 1.115 184 L CA -0.473 54.326 54.840 -0.069 0.000 0.820 184 L CB 0.368 42.370 42.059 -0.095 0.000 1.135 184 L HN 0.587 nan 8.230 nan 0.000 0.445 185 I N -0.953 119.599 120.570 -0.031 0.000 3.170 185 I HA 0.575 4.746 4.170 0.003 0.000 0.312 185 I C -0.710 175.389 176.117 -0.030 0.000 1.085 185 I CA -0.762 60.564 61.300 0.043 0.000 0.999 185 I CB 1.945 39.962 38.000 0.028 0.000 1.233 185 I HN 0.503 nan 8.210 nan 0.000 0.467 186 D N 1.375 121.774 120.400 -0.001 0.000 3.437 186 D HA -0.211 4.431 4.640 0.003 0.000 0.243 186 D C -0.550 175.523 176.300 -0.378 0.000 1.104 186 D CA 0.627 54.566 54.000 -0.103 0.000 1.009 186 D CB -0.923 39.811 40.800 -0.110 0.000 0.937 186 D HN 0.581 nan 8.370 nan 0.000 0.417 187 F N 0.053 119.866 119.950 -0.229 0.000 2.693 187 F HA 0.290 4.818 4.527 0.002 0.000 0.303 187 F C 2.354 177.954 175.800 -0.334 0.000 1.143 187 F CA 0.362 58.140 58.000 -0.369 0.000 1.389 187 F CB 0.444 39.313 39.000 -0.217 0.000 1.060 187 F HN 0.377 nan 8.300 nan 0.000 0.535 188 G N -0.824 107.857 108.800 -0.199 0.000 2.509 188 G HA2 -0.161 3.800 3.960 0.003 0.000 0.218 188 G HA3 -0.161 3.800 3.960 0.003 0.000 0.218 188 G C 1.477 176.238 174.900 -0.232 0.000 1.124 188 G CA 0.748 45.730 45.100 -0.196 0.000 0.776 188 G HN 0.329 nan 8.290 nan 0.000 0.547 189 S N -0.056 115.470 115.700 -0.289 0.000 2.554 189 S HA 0.356 4.827 4.470 0.003 0.000 0.226 189 S C 1.346 175.793 174.600 -0.255 0.000 0.980 189 S CA -0.133 57.889 58.200 -0.297 0.000 0.939 189 S CB 0.753 63.726 63.200 -0.380 0.000 0.832 189 S HN 0.518 nan 8.310 nan 0.000 0.486 190 G N 1.299 109.965 108.800 -0.223 0.000 2.651 190 G HA2 0.631 4.593 3.960 0.003 0.000 0.260 190 G HA3 0.631 4.593 3.960 0.003 0.000 0.260 190 G C -0.375 174.482 174.900 -0.072 0.000 1.216 190 G CA 0.071 45.091 45.100 -0.133 0.000 0.913 190 G HN 0.503 nan 8.290 nan 0.000 0.535 191 A N -0.900 121.909 122.820 -0.019 0.000 2.594 191 A HA 0.650 4.972 4.320 0.003 0.000 0.291 191 A C -0.386 177.233 177.584 0.059 0.000 1.105 191 A CA -0.783 51.275 52.037 0.034 0.000 0.694 191 A CB 0.835 19.904 19.000 0.114 0.000 1.291 191 A HN 0.713 nan 8.150 nan 0.000 0.410 192 L N 1.073 122.334 121.223 0.064 0.000 2.490 192 L HA 0.079 4.421 4.340 0.003 0.000 0.274 192 L C 0.150 177.087 176.870 0.112 0.000 1.201 192 L CA -0.302 54.568 54.840 0.050 0.000 0.869 192 L CB 0.237 42.309 42.059 0.021 0.000 1.123 192 L HN 0.699 nan 8.230 nan 0.000 0.484 193 L N 5.600 126.860 121.223 0.063 0.000 2.455 193 L HA 0.144 4.486 4.340 0.003 0.000 0.272 193 L C 0.112 177.020 176.870 0.063 0.000 1.174 193 L CA 0.602 55.485 54.840 0.072 0.000 0.869 193 L CB 0.072 42.106 42.059 -0.043 0.000 1.130 193 L HN 0.631 nan 8.230 nan 0.000 0.474 194 K N 1.935 122.390 120.400 0.092 0.000 2.466 194 K HA 0.497 4.818 4.320 0.003 0.000 0.260 194 K C -0.710 175.885 176.600 -0.009 0.000 1.011 194 K CA -0.888 55.378 56.287 -0.036 0.000 0.871 194 K CB 1.378 33.771 32.500 -0.178 0.000 1.404 194 K HN 0.302 nan 8.250 nan 0.000 0.450 195 D N 0.788 121.176 120.400 -0.019 0.000 2.367 195 D HA -0.019 4.623 4.640 0.003 0.000 0.207 195 D C 0.418 176.762 176.300 0.073 0.000 1.034 195 D CA 0.679 54.706 54.000 0.045 0.000 0.861 195 D CB 0.419 41.236 40.800 0.028 0.000 0.943 195 D HN 0.741 nan 8.370 nan 0.000 0.515 196 T N -1.746 112.771 114.554 -0.061 0.000 2.824 196 T HA 0.334 4.685 4.350 0.003 0.000 0.277 196 T C 0.578 175.083 174.700 -0.324 0.000 0.975 196 T CA -0.796 61.244 62.100 -0.100 0.000 0.966 196 T CB 1.732 70.516 68.868 -0.140 0.000 1.054 196 T HN -0.179 nan 8.240 nan 0.000 0.533 197 V N 1.072 120.754 119.914 -0.386 0.000 2.811 197 V HA 0.310 4.432 4.120 0.003 0.000 0.302 197 V C -1.172 174.576 176.094 -0.577 0.000 1.063 197 V CA -0.595 61.328 62.300 -0.627 0.000 1.088 197 V CB -0.152 31.410 31.823 -0.435 0.000 0.982 197 V HN 0.781 nan 8.190 nan 0.000 0.485 198 Y N 3.692 123.643 120.300 -0.582 0.000 2.328 198 Y HA 0.373 4.924 4.550 0.002 0.000 0.337 198 Y C 1.331 177.007 175.900 -0.374 0.000 1.008 198 Y CA -0.037 57.734 58.100 -0.548 0.000 1.129 198 Y CB 1.847 39.714 38.460 -0.989 0.000 1.185 198 Y HN 0.747 nan 8.280 nan 0.000 0.476 199 T N -2.560 112.022 114.554 0.047 0.000 3.092 199 T HA 0.112 4.463 4.350 0.003 0.000 0.258 199 T C -0.302 174.637 174.700 0.397 0.000 1.031 199 T CA -0.397 61.844 62.100 0.235 0.000 0.925 199 T CB -0.311 68.645 68.868 0.148 0.000 1.036 199 T HN 0.656 nan 8.240 nan 0.000 0.544 200 D N 0.259 120.847 120.400 0.314 0.000 2.457 200 D HA 0.537 5.179 4.640 0.003 0.000 0.240 200 D C -1.429 174.996 176.300 0.208 0.000 1.041 200 D CA -0.813 53.360 54.000 0.288 0.000 0.861 200 D CB 2.354 43.258 40.800 0.173 0.000 1.394 200 D HN 0.152 nan 8.370 nan 0.000 0.473 201 F N 0.880 120.707 119.950 -0.204 0.000 2.622 201 F HA 0.255 4.783 4.527 0.002 0.000 0.318 201 F C -1.347 174.280 175.800 -0.288 0.000 1.135 201 F CA -0.716 56.991 58.000 -0.488 0.000 1.015 201 F CB 2.356 40.471 39.000 -1.475 0.000 1.275 201 F HN 0.279 nan 8.300 nan 0.000 0.457 202 D N 2.766 122.535 120.400 -1.051 0.000 2.556 202 D HA 0.244 4.885 4.640 0.003 0.000 0.237 202 D C 0.759 176.497 176.300 -0.936 0.000 1.296 202 D CA 0.492 54.043 54.000 -0.749 0.000 0.807 202 D CB 0.633 41.201 40.800 -0.386 0.000 1.084 202 D HN 0.733 nan 8.370 nan 0.000 0.510 203 G N -0.534 107.211 108.800 -1.758 0.000 2.485 203 G HA2 0.276 4.238 3.960 0.003 0.000 0.260 203 G HA3 0.276 4.238 3.960 0.003 0.000 0.260 203 G C -0.060 174.606 174.900 -0.389 0.000 1.459 203 G CA -0.105 44.449 45.100 -0.910 0.000 1.060 203 G HN 0.138 nan 8.290 nan 0.000 0.546 204 T N -0.018 114.543 114.554 0.011 0.000 2.743 204 T HA 0.260 4.611 4.350 0.003 0.000 0.293 204 T C 1.401 176.323 174.700 0.371 0.000 0.945 204 T CA -0.388 61.809 62.100 0.162 0.000 1.030 204 T CB 1.978 70.923 68.868 0.128 0.000 0.912 204 T HN 0.509 nan 8.240 nan 0.000 0.483 205 R N 2.430 123.127 120.500 0.329 0.000 2.081 205 R HA -0.101 4.241 4.340 0.003 0.000 0.235 205 R C 2.205 178.668 176.300 0.271 0.000 1.131 205 R CA 1.654 57.960 56.100 0.343 0.000 0.960 205 R CB -0.447 30.017 30.300 0.274 0.000 0.856 205 R HN 0.646 nan 8.270 nan 0.000 0.436 206 V N -2.187 117.879 119.914 0.253 0.000 3.078 206 V HA -0.114 4.008 4.120 0.003 0.000 0.265 206 V C 1.003 177.214 176.094 0.196 0.000 1.122 206 V CA 1.226 63.645 62.300 0.198 0.000 1.141 206 V CB -0.738 31.157 31.823 0.119 0.000 0.735 206 V HN 0.267 nan 8.190 nan 0.000 0.498 207 Y N 1.454 121.882 120.300 0.214 0.000 2.458 207 Y HA 0.371 4.922 4.550 0.002 0.000 0.256 207 Y C 1.661 177.721 175.900 0.267 0.000 1.159 207 Y CA 0.211 58.462 58.100 0.252 0.000 1.261 207 Y CB 0.377 38.946 38.460 0.182 0.000 1.119 207 Y HN 0.416 nan 8.280 nan 0.000 0.524 208 S N 1.389 117.225 115.700 0.226 0.000 2.610 208 S HA 0.458 4.929 4.470 0.003 0.000 0.273 208 S C -2.760 171.626 174.600 -0.358 0.000 1.274 208 S CA -1.536 56.545 58.200 -0.199 0.000 1.023 208 S CB 1.578 64.509 63.200 -0.447 0.000 0.962 208 S HN -0.084 nan 8.310 nan 0.000 0.523 209 P HA 0.374 nan 4.420 nan 0.000 0.281 209 P C -2.134 174.690 177.300 -0.794 0.000 1.264 209 P CA -2.133 60.216 63.100 -1.251 0.000 0.824 209 P CB 0.479 31.657 31.700 -0.869 0.000 1.092 210 P HA -0.187 nan 4.420 nan 0.000 0.218 210 P C 1.302 178.371 177.300 -0.385 0.000 1.148 210 P CA 1.654 64.414 63.100 -0.567 0.000 0.822 210 P CB -0.138 31.245 31.700 -0.529 0.000 0.784 211 E N -0.400 119.649 120.200 -0.252 0.000 2.204 211 E HA -0.203 4.148 4.350 0.003 0.000 0.195 211 E C 2.105 178.704 176.600 -0.002 0.000 0.990 211 E CA 0.924 57.313 56.400 -0.019 0.000 0.821 211 E CB -1.491 28.299 29.700 0.151 0.000 0.750 211 E HN 0.476 nan 8.360 nan 0.000 0.477 212 W N 1.735 122.886 121.300 -0.250 0.000 2.443 212 W HA -0.088 4.573 4.660 0.001 0.000 0.296 212 W C 1.694 178.013 176.519 -0.333 0.000 1.202 212 W CA 0.515 57.722 57.345 -0.231 0.000 1.312 212 W CB 0.062 29.252 29.460 -0.450 0.000 1.120 212 W HN -0.082 nan 8.180 nan 0.000 0.536 213 I N 1.558 121.825 120.570 -0.504 0.000 2.226 213 I HA -0.260 3.912 4.170 0.003 0.000 0.245 213 I C 2.348 178.011 176.117 -0.757 0.000 1.100 213 I CA 1.642 62.587 61.300 -0.592 0.000 1.374 213 I CB -1.305 36.480 38.000 -0.358 0.000 1.057 213 I HN 0.091 nan 8.210 nan 0.000 0.413 214 R N -1.093 118.951 120.500 -0.760 0.000 2.189 214 R HA 0.022 4.364 4.340 0.003 0.000 0.203 214 R C 1.234 176.942 176.300 -0.987 0.000 1.012 214 R CA 0.721 56.272 56.100 -0.915 0.000 1.015 214 R CB 0.112 29.706 30.300 -1.178 0.000 0.938 214 R HN 0.388 nan 8.270 nan 0.000 0.472 215 Y N -1.739 118.280 120.300 -0.468 0.000 2.563 215 Y HA 0.225 4.776 4.550 0.002 0.000 0.250 215 Y C -0.332 175.398 175.900 -0.283 0.000 1.126 215 Y CA -0.613 57.302 58.100 -0.308 0.000 1.231 215 Y CB 0.415 38.797 38.460 -0.130 0.000 1.288 215 Y HN 0.081 nan 8.280 nan 0.000 0.537 216 H N 1.067 119.984 119.070 -0.255 0.000 2.741 216 H HA -0.188 4.371 4.556 0.005 0.000 0.305 216 H C -0.037 175.435 175.328 0.239 0.000 1.169 216 H CA 0.825 56.642 56.048 -0.384 0.000 1.144 216 H CB -1.128 28.377 29.762 -0.428 0.000 1.397 216 H HN 0.456 nan 8.280 nan 0.000 0.409 217 R N -0.112 120.642 120.500 0.424 0.000 2.668 217 R HA 0.640 4.982 4.340 0.003 0.000 0.272 217 R C -1.341 175.219 176.300 0.433 0.000 1.019 217 R CA -1.059 55.256 56.100 0.359 0.000 0.894 217 R CB 2.137 32.530 30.300 0.155 0.000 1.228 217 R HN 0.137 nan 8.270 nan 0.000 0.460 218 Y N -1.930 118.461 120.300 0.152 0.000 2.713 218 Y HA 0.566 5.117 4.550 0.002 0.000 0.335 218 Y C -1.577 174.330 175.900 0.011 0.000 1.222 218 Y CA -1.352 56.818 58.100 0.117 0.000 1.061 218 Y CB 0.959 39.469 38.460 0.083 0.000 1.314 218 Y HN 0.739 nan 8.280 nan 0.000 0.453 219 H N -0.419 118.830 119.070 0.297 0.000 2.621 219 H HA 0.547 5.105 4.556 0.003 0.000 0.360 219 H C 0.817 176.364 175.328 0.364 0.000 1.163 219 H CA -0.164 56.044 56.048 0.266 0.000 1.194 219 H CB 2.199 32.059 29.762 0.164 0.000 1.649 219 H HN 1.009 nan 8.280 nan 0.000 0.532 220 G N 0.843 109.919 108.800 0.461 0.000 2.433 220 G HA2 -0.221 3.740 3.960 0.003 0.000 0.216 220 G HA3 -0.221 3.740 3.960 0.003 0.000 0.216 220 G C 1.409 176.464 174.900 0.259 0.000 1.186 220 G CA 0.464 45.737 45.100 0.289 0.000 0.779 220 G HN 0.506 nan 8.290 nan 0.000 0.543 221 R N 0.663 121.324 120.500 0.267 0.000 2.075 221 R HA -0.032 4.310 4.340 0.003 0.000 0.232 221 R C 3.138 179.618 176.300 0.301 0.000 1.126 221 R CA 1.594 57.913 56.100 0.365 0.000 0.963 221 R CB -0.316 30.189 30.300 0.342 0.000 0.858 221 R HN 0.523 nan 8.270 nan 0.000 0.435 222 S N 0.629 116.475 115.700 0.242 0.000 2.383 222 S HA -0.049 4.422 4.470 0.003 0.000 0.227 222 S C 2.240 176.962 174.600 0.205 0.000 1.026 222 S CA 0.857 59.168 58.200 0.184 0.000 0.981 222 S CB -0.144 63.160 63.200 0.174 0.000 0.818 222 S HN 0.340 nan 8.310 nan 0.000 0.472 223 A N 2.034 124.991 122.820 0.228 0.000 1.930 223 A HA 0.360 4.682 4.320 0.003 0.000 0.217 223 A C 2.512 180.209 177.584 0.188 0.000 1.175 223 A CA 1.594 53.716 52.037 0.143 0.000 0.627 223 A CB -1.393 17.611 19.000 0.005 0.000 0.815 223 A HN 0.845 nan 8.150 nan 0.000 0.443 224 A N -0.566 122.394 122.820 0.234 0.000 1.898 224 A HA 0.018 4.340 4.320 0.003 0.000 0.216 224 A C 2.205 179.904 177.584 0.192 0.000 1.181 224 A CA 1.679 53.881 52.037 0.274 0.000 0.620 224 A CB -0.875 18.408 19.000 0.472 0.000 0.819 224 A HN 0.358 nan 8.150 nan 0.000 0.442 225 V N -0.922 119.040 119.914 0.079 0.000 2.343 225 V HA -0.260 3.861 4.120 0.003 0.000 0.247 225 V C 2.253 178.381 176.094 0.055 0.000 1.051 225 V CA 1.795 64.038 62.300 -0.095 0.000 1.036 225 V CB -0.885 30.800 31.823 -0.230 0.000 0.654 225 V HN 0.863 nan 8.190 nan 0.000 0.451 226 W N 1.664 122.958 121.300 -0.010 0.000 2.333 226 W HA -0.274 4.388 4.660 0.004 0.000 0.316 226 W C 2.770 179.322 176.519 0.056 0.000 1.215 226 W CA 2.718 60.074 57.345 0.018 0.000 1.278 226 W CB -0.652 28.818 29.460 0.016 0.000 1.154 226 W HN 0.504 nan 8.180 nan 0.000 0.486 227 S N 0.678 116.583 115.700 0.342 0.000 2.419 227 S HA -0.211 4.260 4.470 0.003 0.000 0.233 227 S C 2.066 176.805 174.600 0.232 0.000 1.016 227 S CA 1.439 59.837 58.200 0.330 0.000 0.974 227 S CB -0.996 62.426 63.200 0.371 0.000 0.786 227 S HN 0.351 nan 8.310 nan 0.000 0.492 228 L N 1.356 122.682 121.223 0.170 0.000 2.093 228 L HA 0.087 4.428 4.340 0.003 0.000 0.208 228 L C 2.997 179.984 176.870 0.195 0.000 1.085 228 L CA 1.035 56.019 54.840 0.240 0.000 0.755 228 L CB -1.122 41.044 42.059 0.178 0.000 0.904 228 L HN 0.514 nan 8.230 nan 0.000 0.435 229 G N 0.443 109.225 108.800 -0.030 0.000 2.418 229 G HA2 -0.223 3.739 3.960 0.003 0.000 0.217 229 G HA3 -0.223 3.739 3.960 0.003 0.000 0.217 229 G C 1.522 176.267 174.900 -0.259 0.000 1.158 229 G CA 0.488 45.465 45.100 -0.204 0.000 0.771 229 G HN 0.135 nan 8.290 nan 0.000 0.545 230 I N 0.652 121.035 120.570 -0.312 0.000 2.163 230 I HA -0.121 4.050 4.170 0.003 0.000 0.243 230 I C 2.677 178.714 176.117 -0.133 0.000 1.085 230 I CA 0.923 62.009 61.300 -0.356 0.000 1.347 230 I CB -1.174 36.544 38.000 -0.470 0.000 1.044 230 I HN 0.187 nan 8.210 nan 0.000 0.408 231 L N 0.582 121.870 121.223 0.107 0.000 2.083 231 L HA -0.181 4.160 4.340 0.003 0.000 0.209 231 L C 2.299 179.240 176.870 0.118 0.000 1.083 231 L CA 1.558 56.551 54.840 0.256 0.000 0.752 231 L CB -0.707 41.569 42.059 0.361 0.000 0.899 231 L HN 0.141 nan 8.230 nan 0.000 0.433 232 L N -1.413 119.790 121.223 -0.034 0.000 2.093 232 L HA -0.210 4.132 4.340 0.003 0.000 0.208 232 L C 2.346 179.102 176.870 -0.190 0.000 1.085 232 L CA 1.852 56.518 54.840 -0.290 0.000 0.755 232 L CB -1.072 40.527 42.059 -0.767 0.000 0.904 232 L HN 0.471 nan 8.230 nan 0.000 0.435 233 Y N 0.337 120.477 120.300 -0.267 0.000 2.145 233 Y HA -0.269 4.283 4.550 0.003 0.000 0.286 233 Y C 2.442 178.228 175.900 -0.190 0.000 1.145 233 Y CA 2.066 60.005 58.100 -0.269 0.000 1.148 233 Y CB -0.480 37.728 38.460 -0.419 0.000 0.981 233 Y HN 0.432 nan 8.280 nan 0.000 0.507 234 D N -0.191 120.264 120.400 0.092 0.000 2.133 234 D HA -0.268 4.373 4.640 0.003 0.000 0.192 234 D C 2.105 178.416 176.300 0.019 0.000 1.001 234 D CA 2.236 56.283 54.000 0.079 0.000 0.844 234 D CB -0.260 40.621 40.800 0.135 0.000 0.944 234 D HN 0.458 nan 8.370 nan 0.000 0.447 235 M N -0.461 119.154 119.600 0.025 0.000 2.099 235 M HA -0.117 4.365 4.480 0.003 0.000 0.262 235 M C 2.317 178.588 176.300 -0.048 0.000 1.067 235 M CA 1.422 56.746 55.300 0.040 0.000 1.124 235 M CB -0.160 32.501 32.600 0.101 0.000 1.353 235 M HN 0.114 nan 8.290 nan 0.000 0.410 236 V N -4.166 115.662 119.914 -0.143 0.000 3.129 236 V HA -0.072 4.049 4.120 0.003 0.000 0.259 236 V C 1.602 177.556 176.094 -0.233 0.000 1.116 236 V CA 0.876 63.070 62.300 -0.178 0.000 1.127 236 V CB -0.825 30.860 31.823 -0.230 0.000 0.742 236 V HN 0.532 nan 8.190 nan 0.000 0.474 237 C N 0.524 119.627 119.300 -0.328 0.000 3.019 237 C HA 0.692 5.154 4.460 0.003 0.000 0.295 237 C C 2.118 177.016 174.990 -0.154 0.000 1.256 237 C CA 0.443 59.261 59.018 -0.334 0.000 1.706 237 C CB -0.141 27.161 27.740 -0.730 0.000 2.153 237 C HN 0.920 nan 8.230 nan 0.000 0.618 238 G N 0.863 109.601 108.800 -0.103 0.000 2.176 238 G HA2 -0.135 3.826 3.960 0.003 0.000 0.232 238 G HA3 -0.135 3.826 3.960 0.003 0.000 0.232 238 G C -0.447 174.435 174.900 -0.030 0.000 0.986 238 G CA 0.571 45.635 45.100 -0.060 0.000 0.643 238 G HN 0.481 nan 8.290 nan 0.000 0.522 239 D N -0.744 119.666 120.400 0.018 0.000 2.653 239 D HA 0.439 5.080 4.640 0.003 0.000 0.258 239 D C 0.577 176.947 176.300 0.116 0.000 1.252 239 D CA -0.158 53.878 54.000 0.059 0.000 0.777 239 D CB 1.169 42.000 40.800 0.052 0.000 1.339 239 D HN 0.721 nan 8.370 nan 0.000 0.422 240 I N -0.564 120.021 120.570 0.025 0.000 2.836 240 I HA 0.334 4.505 4.170 0.003 0.000 0.285 240 I C -1.440 174.465 176.117 -0.353 0.000 1.174 240 I CA -1.070 60.134 61.300 -0.159 0.000 1.405 240 I CB 0.663 38.516 38.000 -0.244 0.000 1.385 240 I HN 0.186 nan 8.210 nan 0.000 0.594 241 P HA 0.031 nan 4.420 nan 0.000 0.220 241 P C -0.075 176.781 177.300 -0.740 0.000 1.152 241 P CA 1.151 63.450 63.100 -1.334 0.000 0.812 241 P CB 0.056 30.334 31.700 -2.371 0.000 0.792 242 F N -0.667 119.117 119.950 -0.276 0.000 2.540 242 F HA 0.358 4.886 4.527 0.003 0.000 0.317 242 F C 1.366 177.084 175.800 -0.137 0.000 1.104 242 F CA -0.909 56.998 58.000 -0.155 0.000 0.913 242 F CB 2.241 41.185 39.000 -0.092 0.000 1.170 242 F HN -0.330 nan 8.300 nan 0.000 0.450 243 E N 0.283 120.509 120.200 0.044 0.000 2.421 243 E HA 0.106 4.458 4.350 0.003 0.000 0.209 243 E C -0.033 176.374 176.600 -0.321 0.000 0.871 243 E CA 0.444 56.730 56.400 -0.190 0.000 1.064 243 E CB 0.609 30.091 29.700 -0.364 0.000 1.075 243 E HN 0.492 nan 8.360 nan 0.000 0.513 244 H N 0.507 119.615 119.070 0.062 0.000 2.621 244 H HA 0.173 4.730 4.556 0.002 0.000 0.360 244 H C 0.314 175.631 175.328 -0.019 0.000 1.163 244 H CA -0.522 55.538 56.048 0.020 0.000 1.194 244 H CB 1.842 31.606 29.762 0.003 0.000 1.649 244 H HN -0.127 nan 8.280 nan 0.000 0.532 245 D N 1.636 122.095 120.400 0.098 0.000 2.133 245 D HA -0.163 4.479 4.640 0.003 0.000 0.195 245 D C 1.435 177.689 176.300 -0.077 0.000 0.997 245 D CA 1.513 55.503 54.000 -0.016 0.000 0.840 245 D CB 0.153 40.934 40.800 -0.032 0.000 0.947 245 D HN 0.613 nan 8.370 nan 0.000 0.452 246 E N 0.826 120.999 120.200 -0.045 0.000 2.110 246 E HA -0.142 4.210 4.350 0.003 0.000 0.193 246 E C 1.997 178.522 176.600 -0.125 0.000 0.988 246 E CA 0.893 57.242 56.400 -0.085 0.000 0.804 246 E CB -0.219 29.442 29.700 -0.066 0.000 0.745 246 E HN 0.454 nan 8.360 nan 0.000 0.458 247 E N 0.384 120.523 120.200 -0.101 0.000 2.106 247 E HA -0.126 4.225 4.350 0.003 0.000 0.192 247 E C 2.105 178.299 176.600 -0.677 0.000 0.984 247 E CA 0.791 57.063 56.400 -0.213 0.000 0.806 247 E CB -0.152 29.557 29.700 0.015 0.000 0.750 247 E HN 0.282 nan 8.360 nan 0.000 0.458 248 I N 1.585 121.819 120.570 -0.560 0.000 2.179 248 I HA -0.251 3.921 4.170 0.003 0.000 0.242 248 I C 2.627 178.486 176.117 -0.430 0.000 1.088 248 I CA 1.178 62.116 61.300 -0.604 0.000 1.357 248 I CB -0.371 37.501 38.000 -0.214 0.000 1.051 248 I HN 0.194 nan 8.210 nan 0.000 0.409 249 I N -1.763 118.620 120.570 -0.313 0.000 3.251 249 I HA 0.109 4.281 4.170 0.003 0.000 0.277 249 I C 2.183 178.194 176.117 -0.176 0.000 1.268 249 I CA 1.042 62.197 61.300 -0.242 0.000 1.449 249 I CB -0.773 37.087 38.000 -0.234 0.000 1.083 249 I HN 0.059 nan 8.210 nan 0.000 0.464 250 G N 1.325 110.007 108.800 -0.196 0.000 2.484 250 G HA2 0.034 3.995 3.960 0.003 0.000 0.218 250 G HA3 0.034 3.995 3.960 0.003 0.000 0.218 250 G C 1.348 176.205 174.900 -0.071 0.000 1.130 250 G CA 0.318 45.347 45.100 -0.119 0.000 0.784 250 G HN 0.690 nan 8.290 nan 0.000 0.543 251 G N 0.187 108.924 108.800 -0.106 0.000 2.332 251 G HA2 -0.233 3.728 3.960 0.003 0.000 0.277 251 G HA3 -0.233 3.728 3.960 0.003 0.000 0.277 251 G C 0.034 174.997 174.900 0.105 0.000 0.884 251 G CA 0.265 45.392 45.100 0.045 0.000 1.251 251 G HN 0.465 nan 8.290 nan 0.000 0.462 252 Q N -0.453 119.421 119.800 0.125 0.000 2.357 252 Q HA 0.420 4.762 4.340 0.003 0.000 0.266 252 Q C -0.367 175.774 176.000 0.236 0.000 1.021 252 Q CA -0.639 55.258 55.803 0.156 0.000 0.784 252 Q CB 2.492 31.298 28.738 0.113 0.000 1.243 252 Q HN 0.200 nan 8.270 nan 0.000 0.465 253 V N 4.650 124.657 119.914 0.154 0.000 2.294 253 V HA 0.296 4.418 4.120 0.003 0.000 0.272 253 V C -0.346 175.762 176.094 0.024 0.000 1.027 253 V CA -0.632 61.653 62.300 -0.024 0.000 0.823 253 V CB 0.118 31.878 31.823 -0.105 0.000 1.030 253 V HN 0.584 nan 8.190 nan 0.000 0.457 254 F N 5.807 125.681 119.950 -0.128 0.000 2.404 254 F HA 0.655 5.183 4.527 0.002 0.000 0.345 254 F C -0.499 175.248 175.800 -0.087 0.000 1.110 254 F CA -0.743 57.246 58.000 -0.018 0.000 1.130 254 F CB 0.746 39.754 39.000 0.014 0.000 1.129 254 F HN 0.350 nan 8.300 nan 0.000 0.500 255 F N 6.437 126.044 119.950 -0.571 0.000 2.411 255 F HA 0.348 4.877 4.527 0.003 0.000 0.355 255 F C 1.229 176.579 175.800 -0.750 0.000 1.117 255 F CA -0.325 57.400 58.000 -0.459 0.000 1.139 255 F CB 1.337 40.115 39.000 -0.369 0.000 1.120 255 F HN 0.560 nan 8.300 nan 0.000 0.493 256 R N 0.607 120.988 120.500 -0.199 0.000 2.223 256 R HA 0.203 4.544 4.340 0.003 0.000 0.198 256 R C -0.039 176.239 176.300 -0.036 0.000 0.984 256 R CA 0.289 56.383 56.100 -0.011 0.000 1.018 256 R CB 0.158 30.586 30.300 0.213 0.000 0.945 256 R HN 0.411 nan 8.270 nan 0.000 0.479 257 Q N 1.549 121.299 119.800 -0.083 0.000 2.359 257 Q HA 0.246 4.587 4.340 0.003 0.000 0.275 257 Q C -0.969 174.973 176.000 -0.098 0.000 1.082 257 Q CA -1.230 54.525 55.803 -0.080 0.000 0.849 257 Q CB 1.960 30.639 28.738 -0.099 0.000 1.377 257 Q HN 0.002 nan 8.270 nan 0.000 0.452 258 R N 0.330 120.774 120.500 -0.093 0.000 2.458 258 R HA 0.256 4.597 4.340 0.003 0.000 0.303 258 R C -1.308 174.906 176.300 -0.144 0.000 1.013 258 R CA 0.362 56.395 56.100 -0.112 0.000 1.026 258 R CB -0.061 30.190 30.300 -0.080 0.000 0.948 258 R HN 0.298 nan 8.270 nan 0.000 0.417 259 V N 4.822 124.604 119.914 -0.220 0.000 2.760 259 V HA 0.324 4.446 4.120 0.003 0.000 0.309 259 V C -0.386 175.524 176.094 -0.305 0.000 1.077 259 V CA -0.561 61.565 62.300 -0.291 0.000 0.910 259 V CB 2.028 33.576 31.823 -0.458 0.000 1.008 259 V HN 1.040 nan 8.190 nan 0.000 0.424 260 S N 2.826 118.398 115.700 -0.213 0.000 2.573 260 S HA 0.098 4.569 4.470 0.003 0.000 0.277 260 S C 1.313 175.778 174.600 -0.225 0.000 1.346 260 S CA 0.285 58.397 58.200 -0.147 0.000 1.034 260 S CB 1.046 64.241 63.200 -0.007 0.000 0.879 260 S HN 0.710 nan 8.310 nan 0.000 0.528 261 S N 1.861 117.468 115.700 -0.154 0.000 2.374 261 S HA -0.150 4.321 4.470 0.003 0.000 0.227 261 S C 1.771 176.321 174.600 -0.083 0.000 1.037 261 S CA 1.854 59.970 58.200 -0.141 0.000 1.024 261 S CB -0.627 62.521 63.200 -0.086 0.000 0.861 261 S HN 0.850 nan 8.310 nan 0.000 0.456 262 E N 0.362 120.557 120.200 -0.009 0.000 2.051 262 E HA -0.122 4.229 4.350 0.003 0.000 0.192 262 E C 2.270 178.897 176.600 0.044 0.000 0.991 262 E CA 1.047 57.532 56.400 0.142 0.000 0.799 262 E CB -0.702 29.170 29.700 0.287 0.000 0.748 262 E HN 0.547 nan 8.360 nan 0.000 0.449 263 C N 0.719 119.782 119.300 -0.394 0.000 2.446 263 C HA -0.130 4.332 4.460 0.003 0.000 0.277 263 C C 2.458 177.102 174.990 -0.576 0.000 1.275 263 C CA 0.877 59.315 59.018 -0.966 0.000 1.727 263 C CB -0.847 26.088 27.740 -1.342 0.000 2.010 263 C HN 0.421 nan 8.230 nan 0.000 0.486 264 Q N -0.802 118.697 119.800 -0.501 0.000 2.096 264 Q HA -0.247 4.094 4.340 0.003 0.000 0.204 264 Q C 2.234 178.159 176.000 -0.126 0.000 0.982 264 Q CA 1.983 57.489 55.803 -0.495 0.000 0.850 264 Q CB -0.572 27.714 28.738 -0.752 0.000 0.901 264 Q HN 0.823 nan 8.270 nan 0.000 0.422 265 H N 0.685 119.672 119.070 -0.139 0.000 2.321 265 H HA -0.132 4.426 4.556 0.003 0.000 0.300 265 H C 2.137 177.495 175.328 0.049 0.000 1.087 265 H CA 1.368 57.418 56.048 0.003 0.000 1.319 265 H CB 0.025 29.834 29.762 0.077 0.000 1.379 265 H HN 0.212 nan 8.280 nan 0.000 0.501 266 L N 1.133 122.334 121.223 -0.036 0.000 2.046 266 L HA -0.128 4.214 4.340 0.003 0.000 0.208 266 L C 2.493 179.289 176.870 -0.125 0.000 1.077 266 L CA 1.341 56.054 54.840 -0.212 0.000 0.747 266 L CB -0.767 40.972 42.059 -0.534 0.000 0.896 266 L HN 0.291 nan 8.230 nan 0.000 0.432 267 I N -0.934 119.538 120.570 -0.164 0.000 2.202 267 I HA -0.264 3.907 4.170 0.003 0.000 0.242 267 I C 2.601 178.689 176.117 -0.049 0.000 1.091 267 I CA 1.083 62.313 61.300 -0.115 0.000 1.368 267 I CB -0.324 37.666 38.000 -0.017 0.000 1.058 267 I HN 0.223 nan 8.210 nan 0.000 0.410 268 R N -0.420 120.091 120.500 0.017 0.000 2.096 268 R HA -0.228 4.114 4.340 0.003 0.000 0.235 268 R C 2.123 178.464 176.300 0.068 0.000 1.127 268 R CA 1.532 57.652 56.100 0.033 0.000 0.968 268 R CB -0.460 29.867 30.300 0.045 0.000 0.861 268 R HN 0.439 nan 8.270 nan 0.000 0.440 269 W N 1.136 122.310 121.300 -0.210 0.000 2.355 269 W HA -0.181 4.481 4.660 0.003 0.000 0.309 269 W C 2.029 178.498 176.519 -0.083 0.000 1.206 269 W CA 0.228 57.473 57.345 -0.167 0.000 1.284 269 W CB -0.879 28.444 29.460 -0.227 0.000 1.145 269 W HN 0.017 nan 8.180 nan 0.000 0.502 270 C N 0.042 119.330 119.300 -0.020 0.000 2.422 270 C HA -0.129 4.332 4.460 0.003 0.000 0.279 270 C C 2.394 177.320 174.990 -0.108 0.000 1.305 270 C CA 0.719 59.658 59.018 -0.133 0.000 1.757 270 C CB -1.499 26.146 27.740 -0.159 0.000 1.962 270 C HN 0.116 nan 8.230 nan 0.000 0.499 271 L N 0.948 122.073 121.223 -0.163 0.000 2.728 271 L HA 0.253 4.594 4.340 0.003 0.000 0.235 271 L C 1.152 178.101 176.870 0.132 0.000 1.197 271 L CA -0.477 54.167 54.840 -0.325 0.000 0.992 271 L CB -0.708 41.049 42.059 -0.505 0.000 1.263 271 L HN 0.163 nan 8.230 nan 0.000 0.484 272 A N 0.175 123.128 122.820 0.221 0.000 2.540 272 A HA 0.112 4.433 4.320 0.003 0.000 0.239 272 A C 1.394 179.196 177.584 0.364 0.000 1.061 272 A CA -0.079 52.119 52.037 0.269 0.000 0.758 272 A CB 0.350 19.503 19.000 0.254 0.000 0.991 272 A HN 0.384 nan 8.150 nan 0.000 0.502 273 L N 1.184 122.572 121.223 0.275 0.000 2.012 273 L HA -0.115 4.227 4.340 0.003 0.000 0.210 273 L C 1.780 178.728 176.870 0.131 0.000 1.073 273 L CA 1.372 56.325 54.840 0.188 0.000 0.748 273 L CB -0.310 41.813 42.059 0.108 0.000 0.891 273 L HN 0.797 nan 8.230 nan 0.000 0.431 274 R N 0.460 121.040 120.500 0.135 0.000 2.267 274 R HA 0.084 4.425 4.340 0.003 0.000 0.319 274 R C -1.616 174.763 176.300 0.131 0.000 1.067 274 R CA -1.347 54.822 56.100 0.115 0.000 0.936 274 R CB 1.012 31.373 30.300 0.102 0.000 1.006 274 R HN -0.151 nan 8.270 nan 0.000 0.452 275 P HA -0.213 nan 4.420 nan 0.000 0.216 275 P C 0.724 178.085 177.300 0.102 0.000 1.153 275 P CA 1.629 64.803 63.100 0.124 0.000 0.858 275 P CB 0.152 31.929 31.700 0.128 0.000 0.789 276 S N -1.783 113.968 115.700 0.084 0.000 2.481 276 S HA -0.093 4.378 4.470 0.003 0.000 0.231 276 S C 1.393 176.058 174.600 0.108 0.000 0.996 276 S CA 0.994 59.237 58.200 0.072 0.000 0.942 276 S CB -0.950 62.281 63.200 0.051 0.000 0.768 276 S HN 0.064 nan 8.310 nan 0.000 0.520 277 D N 1.371 121.854 120.400 0.138 0.000 2.355 277 D HA 0.157 4.798 4.640 0.003 0.000 0.218 277 D C 0.657 177.107 176.300 0.250 0.000 1.004 277 D CA 0.219 54.344 54.000 0.208 0.000 0.880 277 D CB 0.002 40.923 40.800 0.201 0.000 0.911 277 D HN 0.469 nan 8.370 nan 0.000 0.528 278 R N 1.354 121.925 120.500 0.119 0.000 2.582 278 R HA 0.250 4.592 4.340 0.003 0.000 0.271 278 R C -2.170 173.980 176.300 -0.251 0.000 1.078 278 R CA -1.236 54.833 56.100 -0.053 0.000 1.127 278 R CB 0.336 30.627 30.300 -0.014 0.000 1.038 278 R HN 0.003 nan 8.270 nan 0.000 0.500 279 P HA 0.013 nan 4.420 nan 0.000 0.275 279 P C -0.396 176.627 177.300 -0.461 0.000 1.228 279 P CA -0.343 62.221 63.100 -0.893 0.000 0.786 279 P CB 0.854 31.512 31.700 -1.738 0.000 0.927 280 T N -0.873 113.525 114.554 -0.260 0.000 2.766 280 T HA 0.141 4.493 4.350 0.003 0.000 0.295 280 T C 1.160 175.755 174.700 -0.175 0.000 1.024 280 T CA -0.108 61.922 62.100 -0.116 0.000 1.018 280 T CB -0.157 68.728 68.868 0.028 0.000 1.002 280 T HN 0.141 nan 8.240 nan 0.000 0.532 281 F N 0.169 120.083 119.950 -0.061 0.000 2.126 281 F HA -0.012 4.517 4.527 0.002 0.000 0.299 281 F C 2.748 178.503 175.800 -0.074 0.000 1.096 281 F CA 1.891 59.839 58.000 -0.087 0.000 1.255 281 F CB -0.468 38.475 39.000 -0.095 0.000 0.997 281 F HN 0.821 nan 8.300 nan 0.000 0.479 282 E N 0.487 120.769 120.200 0.137 0.000 2.058 282 E HA -0.249 4.103 4.350 0.003 0.000 0.194 282 E C 1.953 178.612 176.600 0.099 0.000 0.997 282 E CA 1.683 58.142 56.400 0.098 0.000 0.801 282 E CB -0.112 29.647 29.700 0.099 0.000 0.746 282 E HN 0.502 nan 8.360 nan 0.000 0.450 283 E N 0.114 120.349 120.200 0.059 0.000 2.150 283 E HA -0.149 4.202 4.350 0.003 0.000 0.193 283 E C 2.144 178.818 176.600 0.123 0.000 0.985 283 E CA 0.892 57.354 56.400 0.103 0.000 0.814 283 E CB -0.017 29.692 29.700 0.014 0.000 0.752 283 E HN 0.395 nan 8.360 nan 0.000 0.466 284 I N 1.079 121.644 120.570 -0.010 0.000 2.202 284 I HA -0.289 3.883 4.170 0.003 0.000 0.242 284 I C 2.312 178.583 176.117 0.257 0.000 1.091 284 I CA 1.269 62.623 61.300 0.090 0.000 1.368 284 I CB -0.175 37.806 38.000 -0.032 0.000 1.058 284 I HN 0.091 nan 8.210 nan 0.000 0.410 285 Q N 0.254 120.155 119.800 0.168 0.000 2.378 285 Q HA -0.064 4.278 4.340 0.003 0.000 0.205 285 Q C 1.167 177.390 176.000 0.372 0.000 0.954 285 Q CA 0.633 56.572 55.803 0.228 0.000 0.901 285 Q CB 0.011 28.695 28.738 -0.089 0.000 0.981 285 Q HN 0.481 nan 8.270 nan 0.000 0.483 286 N N -0.175 118.706 118.700 0.301 0.000 2.336 286 N HA -0.050 4.691 4.740 0.003 0.000 0.189 286 N C -0.020 175.679 175.510 0.314 0.000 1.113 286 N CA 0.198 53.416 53.050 0.280 0.000 0.858 286 N CB 0.108 38.725 38.487 0.217 0.000 0.970 286 N HN 0.269 nan 8.380 nan 0.000 0.471 287 H N 1.940 121.202 119.070 0.319 0.000 2.897 287 H HA 0.025 4.582 4.556 0.003 0.000 0.347 287 H C -1.414 174.085 175.328 0.286 0.000 1.068 287 H CA -0.793 55.469 56.048 0.358 0.000 1.426 287 H CB 1.515 31.551 29.762 0.458 0.000 1.410 287 H HN -0.072 nan 8.280 nan 0.000 0.597 288 P HA -0.172 nan 4.420 nan 0.000 0.216 288 P C 1.305 178.754 177.300 0.249 0.000 1.150 288 P CA 1.296 64.433 63.100 0.063 0.000 0.843 288 P CB -0.194 31.457 31.700 -0.083 0.000 0.787 289 W N -0.793 120.738 121.300 0.385 0.000 2.525 289 W HA -0.007 4.655 4.660 0.002 0.000 0.259 289 W C 1.618 178.277 176.519 0.234 0.000 1.253 289 W CA 1.161 58.681 57.345 0.291 0.000 1.262 289 W CB -0.417 29.218 29.460 0.293 0.000 1.122 289 W HN -0.165 nan 8.180 nan 0.000 0.607 290 M N 0.686 120.459 119.600 0.288 0.000 2.495 290 M HA 0.058 4.539 4.480 0.003 0.000 0.237 290 M C 0.288 176.569 176.300 -0.033 0.000 1.131 290 M CA 0.605 56.007 55.300 0.170 0.000 1.032 290 M CB -0.555 32.360 32.600 0.524 0.000 1.513 290 M HN -0.213 nan 8.290 nan 0.000 0.488 291 Q N 0.916 120.676 119.800 -0.067 0.000 2.312 291 Q HA 0.108 4.449 4.340 0.003 0.000 0.236 291 Q C 0.042 175.905 176.000 -0.228 0.000 0.965 291 Q CA 0.244 55.970 55.803 -0.127 0.000 0.894 291 Q CB 0.406 29.114 28.738 -0.050 0.000 1.225 291 Q HN 0.225 nan 8.270 nan 0.000 0.478 292 D N -0.462 119.797 120.400 -0.235 0.000 2.699 292 D HA -0.156 4.485 4.640 0.003 0.000 0.239 292 D C -0.405 175.719 176.300 -0.294 0.000 1.136 292 D CA 0.382 54.244 54.000 -0.229 0.000 0.668 292 D CB -1.204 39.499 40.800 -0.162 0.000 1.060 292 D HN 0.289 nan 8.370 nan 0.000 0.429 293 V N 0.476 120.130 119.914 -0.433 0.000 2.740 293 V HA 0.060 4.182 4.120 0.003 0.000 0.303 293 V C 1.046 176.956 176.094 -0.305 0.000 1.054 293 V CA -0.257 61.769 62.300 -0.455 0.000 1.106 293 V CB 0.825 32.153 31.823 -0.825 0.000 0.957 293 V HN 0.186 nan 8.190 nan 0.000 0.486 294 L N 6.546 127.645 121.223 -0.207 0.000 2.461 294 L HA 0.236 4.577 4.340 0.003 0.000 0.272 294 L C 0.292 177.097 176.870 -0.108 0.000 1.197 294 L CA -0.105 54.660 54.840 -0.125 0.000 0.836 294 L CB 0.397 42.419 42.059 -0.061 0.000 1.105 294 L HN 0.512 nan 8.230 nan 0.000 0.477 295 L N 3.591 124.768 121.223 -0.077 0.000 2.473 295 L HA 0.072 4.413 4.340 0.003 0.000 0.268 295 L C -1.317 175.549 176.870 -0.006 0.000 1.215 295 L CA -1.461 53.354 54.840 -0.041 0.000 0.823 295 L CB -0.064 41.973 42.059 -0.036 0.000 1.099 295 L HN 0.433 nan 8.230 nan 0.000 0.483 296 P HA -0.224 nan 4.420 nan 0.000 0.215 296 P C 1.292 178.600 177.300 0.015 0.000 1.157 296 P CA 1.009 64.130 63.100 0.036 0.000 0.874 296 P CB 0.189 31.907 31.700 0.030 0.000 0.790 297 Q N 0.256 120.054 119.800 -0.002 0.000 2.079 297 Q HA -0.178 4.163 4.340 0.003 0.000 0.200 297 Q C 2.032 177.999 176.000 -0.054 0.000 0.974 297 Q CA 1.756 57.549 55.803 -0.016 0.000 0.840 297 Q CB -0.875 27.861 28.738 -0.003 0.000 0.898 297 Q HN 0.262 nan 8.270 nan 0.000 0.430 298 E N -1.101 119.073 120.200 -0.044 0.000 2.058 298 E HA -0.177 4.175 4.350 0.003 0.000 0.194 298 E C 1.864 178.430 176.600 -0.057 0.000 0.997 298 E CA 1.754 58.119 56.400 -0.058 0.000 0.801 298 E CB -0.080 29.591 29.700 -0.049 0.000 0.746 298 E HN 0.390 nan 8.360 nan 0.000 0.450 299 T N 0.649 115.200 114.554 -0.005 0.000 2.720 299 T HA -0.195 4.156 4.350 0.003 0.000 0.268 299 T C 1.917 176.630 174.700 0.022 0.000 1.037 299 T CA 1.248 63.390 62.100 0.069 0.000 1.144 299 T CB -0.263 68.664 68.868 0.099 0.000 0.864 299 T HN 0.272 nan 8.240 nan 0.000 0.444 300 A N 1.560 124.332 122.820 -0.080 0.000 1.858 300 A HA -0.131 4.190 4.320 0.003 0.000 0.216 300 A C 2.217 179.442 177.584 -0.598 0.000 1.190 300 A CA 1.698 53.581 52.037 -0.257 0.000 0.617 300 A CB -0.638 18.210 19.000 -0.253 0.000 0.827 300 A HN 0.549 nan 8.150 nan 0.000 0.443 301 E N -0.401 119.454 120.200 -0.574 0.000 2.058 301 E HA -0.190 4.161 4.350 0.003 0.000 0.194 301 E C 1.914 178.377 176.600 -0.228 0.000 0.997 301 E CA 1.554 57.699 56.400 -0.426 0.000 0.801 301 E CB -0.299 29.293 29.700 -0.180 0.000 0.746 301 E HN 0.703 nan 8.360 nan 0.000 0.450 302 I N -0.045 120.393 120.570 -0.220 0.000 2.286 302 I HA -0.206 3.965 4.170 0.003 0.000 0.245 302 I C 2.016 177.908 176.117 -0.375 0.000 1.104 302 I CA 1.004 62.112 61.300 -0.319 0.000 1.397 302 I CB -0.069 37.654 38.000 -0.460 0.000 1.072 302 I HN 0.191 nan 8.210 nan 0.000 0.417 303 H N -0.991 118.049 119.070 -0.050 0.000 3.058 303 H HA 0.317 4.875 4.556 0.003 0.000 0.258 303 H C 1.858 177.235 175.328 0.082 0.000 1.015 303 H CA 0.432 56.483 56.048 0.006 0.000 1.210 303 H CB 1.145 30.896 29.762 -0.019 0.000 1.481 303 H HN 0.260 nan 8.280 nan 0.000 0.492 304 L N -0.556 120.762 121.223 0.158 0.000 2.547 304 L HA 0.159 4.500 4.340 0.003 0.000 0.218 304 L C 0.867 177.888 176.870 0.250 0.000 1.048 304 L CA 0.114 55.087 54.840 0.223 0.000 0.859 304 L CB 0.062 42.245 42.059 0.206 0.000 1.128 304 L HN 0.157 nan 8.230 nan 0.000 0.483 305 H N 0.000 119.123 119.070 0.088 0.000 2.539 305 H HA 0.000 4.557 4.556 0.002 0.000 0.296 305 H CA 0.000 56.083 56.048 0.058 0.000 1.023 305 H CB 0.000 29.783 29.762 0.035 0.000 1.292 305 H HN 0.000 nan 8.280 nan 0.000 0.496