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 2q3j_1_A DATA FIRST_RESID 5 DATA SEQUENCE KMGLLVMAYG TPYKEEDIER YYTHIRRGRK PEPEMLQDLK DRYEAIGGIS DATA SEQUENCE PLAQITEQQA HNLEQHLNEI QDEITFKAYI GLKHIEPFIE DAVAEMHKDG DATA SEQUENCE ITEAVSIVLA PHFSTFSVQS YNKRAKEEAE KLGGLTITSV ESWYDEPKFV DATA SEQUENCE TYWVDRVKET YASMPEDERE NAMLIVSAAS LPEKIKEFGD PYPDQLHESA DATA SEQUENCE KLIAEGAGVS EYAVGWQSEG NTPDPWLGPD VQDLTRDLFE QKGYQAFVYV DATA SEQUENCE PVGFVADHLE VLYDNDYECK VVTDDIGASY YRPEMPNAKP EFIDALATVV DATA SEQUENCE LKKLGR 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.536 176.600 -0.106 0.000 0.988 5 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 5 K CB 0.000 32.476 32.500 -0.039 0.000 1.064 6 M N 2.707 122.190 119.600 -0.194 0.000 2.472 6 M HA 0.671 5.633 4.480 0.804 0.000 0.331 6 M C 0.099 176.411 176.300 0.021 0.000 1.170 6 M CA -0.501 54.712 55.300 -0.145 0.000 1.009 6 M CB 1.506 33.921 32.600 -0.309 0.000 1.672 6 M HN 0.712 nan 8.290 nan 0.000 0.453 7 G N 3.079 111.933 108.800 0.090 0.000 2.415 7 G HA2 0.494 4.937 3.960 0.804 0.000 0.269 7 G HA3 0.494 4.937 3.960 0.804 0.000 0.269 7 G C -1.606 173.454 174.900 0.267 0.000 1.209 7 G CA -0.527 44.687 45.100 0.189 0.000 0.835 7 G HN 0.643 nan 8.290 nan 0.000 0.534 8 L N 3.349 124.775 121.223 0.338 0.000 2.366 8 L HA 0.480 5.303 4.340 0.804 0.000 0.266 8 L C -0.761 176.249 176.870 0.233 0.000 1.010 8 L CA -0.977 54.019 54.840 0.260 0.000 0.879 8 L CB 1.353 43.539 42.059 0.212 0.000 1.228 8 L HN 0.369 nan 8.230 nan 0.000 0.439 9 L N 6.113 127.442 121.223 0.177 0.000 2.295 9 L HA 0.493 5.316 4.340 0.804 0.000 0.288 9 L C -0.842 176.112 176.870 0.140 0.000 1.079 9 L CA 0.094 55.034 54.840 0.166 0.000 0.830 9 L CB 1.053 43.183 42.059 0.118 0.000 1.200 9 L HN 0.363 nan 8.230 nan 0.000 0.438 10 V N 7.004 127.006 119.914 0.146 0.000 2.370 10 V HA 0.468 5.071 4.120 0.804 0.000 0.279 10 V C 0.342 176.536 176.094 0.166 0.000 1.029 10 V CA -0.349 62.030 62.300 0.132 0.000 0.870 10 V CB 1.159 33.044 31.823 0.103 0.000 0.984 10 V HN 0.777 nan 8.190 nan 0.000 0.451 11 M N 3.968 123.694 119.600 0.210 0.000 2.598 11 M HA 0.899 5.862 4.480 0.804 0.000 0.317 11 M C -0.278 176.223 176.300 0.336 0.000 1.179 11 M CA -0.455 54.991 55.300 0.243 0.000 0.936 11 M CB 2.427 35.202 32.600 0.291 0.000 1.713 11 M HN 0.719 nan 8.290 nan 0.000 0.460 12 A N 0.467 123.468 122.820 0.301 0.000 2.599 12 A HA 0.448 5.250 4.320 0.804 0.000 0.290 12 A C -0.681 177.123 177.584 0.366 0.000 1.101 12 A CA -0.644 51.646 52.037 0.422 0.000 0.674 12 A CB 0.347 19.570 19.000 0.370 0.000 1.277 12 A HN 0.912 nan 8.150 nan 0.000 0.419 13 Y N 1.197 121.723 120.300 0.375 0.000 2.128 13 Y HA 0.245 5.270 4.550 0.791 0.000 0.284 13 Y C 1.311 177.389 175.900 0.297 0.000 1.154 13 Y CA 2.658 60.970 58.100 0.353 0.000 1.149 13 Y CB -0.108 38.616 38.460 0.440 0.000 0.976 13 Y HN 2.003 nan 8.280 nan 0.000 0.505 14 G N -0.531 108.523 108.800 0.424 0.000 2.650 14 G HA2 0.056 4.499 3.960 0.804 0.000 0.686 14 G HA3 0.056 4.499 3.960 0.804 0.000 0.686 14 G C -0.940 174.062 174.900 0.171 0.000 1.205 14 G CA -0.430 44.816 45.100 0.242 0.000 0.781 14 G HN 0.331 nan 8.290 nan 0.000 0.648 15 T N 3.124 117.576 114.554 -0.169 0.000 2.933 15 T HA 0.688 5.521 4.350 0.804 0.000 0.305 15 T C -2.765 171.592 174.700 -0.572 0.000 1.092 15 T CA -0.796 61.006 62.100 -0.496 0.000 1.008 15 T CB 2.575 71.135 68.868 -0.514 0.000 1.102 15 T HN 0.502 nan 8.240 nan 0.000 0.469 16 P HA 0.125 nan 4.420 nan 0.000 0.265 16 P C -0.159 176.953 177.300 -0.313 0.000 1.193 16 P CA 0.069 62.906 63.100 -0.439 0.000 0.765 16 P CB 0.357 31.764 31.700 -0.488 0.000 0.823 17 Y N 1.485 121.643 120.300 -0.236 0.000 2.420 17 Y HA 0.085 5.116 4.550 0.802 0.000 0.292 17 Y C 1.016 176.822 175.900 -0.156 0.000 1.119 17 Y CA 1.262 59.260 58.100 -0.171 0.000 1.229 17 Y CB 0.202 38.585 38.460 -0.129 0.000 1.026 17 Y HN 0.211 nan 8.280 nan 0.000 0.554 18 K N -0.470 119.921 120.400 -0.015 0.000 2.477 18 K HA 0.133 4.936 4.320 0.804 0.000 0.255 18 K C 0.529 177.069 176.600 -0.100 0.000 0.952 18 K CA -0.613 55.644 56.287 -0.051 0.000 0.826 18 K CB 2.295 34.785 32.500 -0.017 0.000 1.331 18 K HN -0.134 nan 8.250 nan 0.000 0.437 19 E N 2.092 122.234 120.200 -0.097 0.000 2.153 19 E HA -0.233 4.599 4.350 0.804 0.000 0.194 19 E C 1.101 177.674 176.600 -0.045 0.000 0.988 19 E CA 1.633 57.976 56.400 -0.096 0.000 0.811 19 E CB 0.296 29.959 29.700 -0.061 0.000 0.746 19 E HN 0.670 nan 8.360 nan 0.000 0.466 20 E N -0.086 120.099 120.200 -0.025 0.000 2.401 20 E HA -0.186 4.647 4.350 0.804 0.000 0.199 20 E C 0.685 177.294 176.600 0.015 0.000 1.023 20 E CA 1.120 57.520 56.400 -0.000 0.000 0.859 20 E CB 0.049 29.748 29.700 -0.001 0.000 0.780 20 E HN 0.191 nan 8.360 nan 0.000 0.523 21 D N 0.524 120.924 120.400 -0.000 0.000 2.360 21 D HA 0.145 5.267 4.640 0.804 0.000 0.210 21 D C 1.773 178.114 176.300 0.069 0.000 1.047 21 D CA -0.014 54.002 54.000 0.028 0.000 0.854 21 D CB 0.111 40.910 40.800 -0.001 0.000 0.936 21 D HN 0.282 nan 8.370 nan 0.000 0.514 22 I N 1.082 121.680 120.570 0.046 0.000 2.208 22 I HA -0.290 4.363 4.170 0.804 0.000 0.245 22 I C 2.449 178.732 176.117 0.277 0.000 1.097 22 I CA 1.293 62.676 61.300 0.138 0.000 1.363 22 I CB -0.070 38.001 38.000 0.117 0.000 1.051 22 I HN 0.030 nan 8.210 nan 0.000 0.413 23 E N 1.382 121.709 120.200 0.211 0.000 2.038 23 E HA -0.302 4.530 4.350 0.804 0.000 0.195 23 E C 2.425 179.168 176.600 0.239 0.000 1.000 23 E CA 1.482 58.014 56.400 0.219 0.000 0.803 23 E CB -0.141 29.636 29.700 0.130 0.000 0.750 23 E HN 0.278 nan 8.360 nan 0.000 0.448 24 R N -0.611 120.014 120.500 0.208 0.000 2.096 24 R HA -0.220 4.603 4.340 0.804 0.000 0.235 24 R C 2.397 178.885 176.300 0.313 0.000 1.127 24 R CA 1.611 57.845 56.100 0.223 0.000 0.968 24 R CB -0.527 29.889 30.300 0.193 0.000 0.861 24 R HN 0.357 nan 8.270 nan 0.000 0.440 25 Y N 0.200 120.604 120.300 0.173 0.000 2.165 25 Y HA -0.295 4.734 4.550 0.799 0.000 0.286 25 Y C 1.789 177.805 175.900 0.193 0.000 1.155 25 Y CA 1.835 60.031 58.100 0.160 0.000 1.164 25 Y CB -0.717 37.799 38.460 0.092 0.000 0.978 25 Y HN 0.163 nan 8.280 nan 0.000 0.513 26 Y N 0.086 120.425 120.300 0.064 0.000 2.200 26 Y HA -0.271 4.763 4.550 0.807 0.000 0.290 26 Y C 2.458 178.331 175.900 -0.046 0.000 1.137 26 Y CA 1.554 59.615 58.100 -0.065 0.000 1.163 26 Y CB -0.179 38.302 38.460 0.034 0.000 0.988 26 Y HN 0.129 nan 8.280 nan 0.000 0.518 27 T N -0.976 113.713 114.554 0.225 0.000 2.684 27 T HA -0.285 4.547 4.350 0.804 0.000 0.267 27 T C 1.724 176.487 174.700 0.105 0.000 1.036 27 T CA 1.668 63.837 62.100 0.116 0.000 1.148 27 T CB -0.665 68.265 68.868 0.104 0.000 0.863 27 T HN 0.493 nan 8.240 nan 0.000 0.436 28 H N 1.056 120.165 119.070 0.064 0.000 2.352 28 H HA -0.015 5.024 4.556 0.805 0.000 0.299 28 H C 2.226 177.550 175.328 -0.006 0.000 1.097 28 H CA 1.432 57.517 56.048 0.061 0.000 1.311 28 H CB -0.438 29.419 29.762 0.158 0.000 1.377 28 H HN 0.356 nan 8.280 nan 0.000 0.504 29 I N 0.247 120.802 120.570 -0.024 0.000 2.315 29 I HA -0.198 4.454 4.170 0.804 0.000 0.248 29 I C 2.231 178.328 176.117 -0.033 0.000 1.117 29 I CA 0.929 62.063 61.300 -0.276 0.000 1.404 29 I CB -0.155 37.555 38.000 -0.484 0.000 1.071 29 I HN 0.069 nan 8.210 nan 0.000 0.419 30 R N 0.818 121.339 120.500 0.035 0.000 2.319 30 R HA 0.136 4.958 4.340 0.804 0.000 0.204 30 R C -0.052 176.249 176.300 0.002 0.000 0.954 30 R CA -0.033 56.089 56.100 0.035 0.000 1.066 30 R CB 0.019 30.333 30.300 0.023 0.000 0.991 30 R HN 0.179 nan 8.270 nan 0.000 0.486 31 R N -0.538 119.948 120.500 -0.024 0.000 3.267 31 R HA -0.212 4.610 4.340 0.804 0.000 0.254 31 R C 0.528 176.788 176.300 -0.067 0.000 0.993 31 R CA 0.335 56.395 56.100 -0.067 0.000 0.670 31 R CB -2.077 28.205 30.300 -0.029 0.000 1.125 31 R HN 0.654 nan 8.270 nan 0.000 0.434 32 G N -0.632 108.128 108.800 -0.065 0.000 2.195 32 G HA2 -0.298 4.145 3.960 0.804 0.000 0.224 32 G HA3 -0.298 4.145 3.960 0.804 0.000 0.224 32 G C -0.074 174.810 174.900 -0.026 0.000 0.990 32 G CA 0.100 45.172 45.100 -0.046 0.000 0.639 32 G HN 0.306 nan 8.290 nan 0.000 0.514 33 R N 1.177 121.662 120.500 -0.026 0.000 2.295 33 R HA 0.604 5.426 4.340 0.804 0.000 0.324 33 R C 0.390 176.661 176.300 -0.048 0.000 0.968 33 R CA -0.494 55.586 56.100 -0.034 0.000 0.837 33 R CB 1.053 31.329 30.300 -0.040 0.000 1.133 33 R HN 0.251 nan 8.270 nan 0.000 0.450 34 K N 4.287 124.660 120.400 -0.045 0.000 2.414 34 K HA 0.090 4.893 4.320 0.804 0.000 0.272 34 K C -1.936 174.577 176.600 -0.146 0.000 0.993 34 K CA -1.099 55.152 56.287 -0.061 0.000 0.964 34 K CB 0.277 32.755 32.500 -0.036 0.000 0.925 34 K HN 0.396 nan 8.250 nan 0.000 0.487 35 P HA 0.047 nan 4.420 nan 0.000 0.276 35 P C -0.783 176.372 177.300 -0.242 0.000 1.244 35 P CA -0.254 62.584 63.100 -0.436 0.000 0.801 35 P CB 0.672 31.815 31.700 -0.928 0.000 1.006 36 E N 2.206 122.278 120.200 -0.213 0.000 2.398 36 E HA 0.051 4.884 4.350 0.804 0.000 0.263 36 E C -1.576 174.966 176.600 -0.098 0.000 1.046 36 E CA -1.704 54.624 56.400 -0.120 0.000 0.908 36 E CB -0.616 29.027 29.700 -0.094 0.000 0.963 36 E HN 0.313 nan 8.360 nan 0.000 0.431 37 P HA -0.272 nan 4.420 nan 0.000 0.217 37 P C 1.207 178.493 177.300 -0.023 0.000 1.162 37 P CA 1.878 64.959 63.100 -0.032 0.000 0.901 37 P CB 0.235 31.922 31.700 -0.022 0.000 0.793 38 E N -0.296 119.889 120.200 -0.025 0.000 2.051 38 E HA -0.213 4.619 4.350 0.804 0.000 0.192 38 E C 2.154 178.749 176.600 -0.008 0.000 0.991 38 E CA 1.244 57.636 56.400 -0.014 0.000 0.799 38 E CB -1.466 28.224 29.700 -0.016 0.000 0.748 38 E HN 0.280 nan 8.360 nan 0.000 0.449 39 M N 0.599 120.181 119.600 -0.031 0.000 2.106 39 M HA -0.173 4.789 4.480 0.804 0.000 0.259 39 M C 2.350 178.685 176.300 0.058 0.000 1.068 39 M CA 1.451 56.739 55.300 -0.020 0.000 1.100 39 M CB -0.080 32.445 32.600 -0.125 0.000 1.351 39 M HN 0.201 nan 8.290 nan 0.000 0.404 40 L N 0.456 121.677 121.223 -0.003 0.000 2.056 40 L HA -0.189 4.634 4.340 0.804 0.000 0.207 40 L C 2.353 179.302 176.870 0.131 0.000 1.078 40 L CA 1.999 56.907 54.840 0.114 0.000 0.749 40 L CB -0.956 41.128 42.059 0.041 0.000 0.901 40 L HN 0.407 nan 8.230 nan 0.000 0.433 41 Q N -0.214 119.622 119.800 0.061 0.000 2.170 41 Q HA -0.208 4.615 4.340 0.804 0.000 0.203 41 Q C 1.751 177.768 176.000 0.029 0.000 0.976 41 Q CA 1.994 57.822 55.803 0.042 0.000 0.858 41 Q CB -0.356 28.393 28.738 0.018 0.000 0.907 41 Q HN 0.574 nan 8.270 nan 0.000 0.433 42 D N -0.651 119.766 120.400 0.028 0.000 2.219 42 D HA -0.110 5.013 4.640 0.804 0.000 0.205 42 D C 1.563 177.829 176.300 -0.058 0.000 0.970 42 D CA 0.561 54.552 54.000 -0.014 0.000 0.851 42 D CB -0.030 40.768 40.800 -0.004 0.000 0.943 42 D HN 0.269 nan 8.370 nan 0.000 0.488 43 L N 0.890 122.127 121.223 0.023 0.000 2.127 43 L HA 0.008 4.830 4.340 0.804 0.000 0.203 43 L C 1.796 178.653 176.870 -0.022 0.000 1.080 43 L CA 1.569 56.373 54.840 -0.060 0.000 0.768 43 L CB -0.207 41.879 42.059 0.045 0.000 0.924 43 L HN -0.219 nan 8.230 nan 0.000 0.444 44 K N -0.313 120.145 120.400 0.096 0.000 2.103 44 K HA -0.177 4.626 4.320 0.804 0.000 0.207 44 K C 1.679 178.306 176.600 0.045 0.000 1.048 44 K CA 1.551 57.915 56.287 0.129 0.000 0.930 44 K CB -0.206 32.351 32.500 0.095 0.000 0.716 44 K HN 0.353 nan 8.250 nan 0.000 0.444 45 D N 0.328 120.708 120.400 -0.032 0.000 2.117 45 D HA -0.104 5.018 4.640 0.804 0.000 0.197 45 D C 1.918 178.126 176.300 -0.154 0.000 0.987 45 D CA 1.070 55.025 54.000 -0.074 0.000 0.829 45 D CB -0.025 40.725 40.800 -0.082 0.000 0.961 45 D HN 0.121 nan 8.370 nan 0.000 0.460 46 R N -0.602 119.710 120.500 -0.314 0.000 2.081 46 R HA -0.117 4.706 4.340 0.804 0.000 0.235 46 R C 2.369 178.445 176.300 -0.373 0.000 1.131 46 R CA 0.914 56.666 56.100 -0.581 0.000 0.960 46 R CB -0.359 29.346 30.300 -0.993 0.000 0.856 46 R HN 0.360 nan 8.270 nan 0.000 0.436 47 Y N 0.679 120.877 120.300 -0.169 0.000 2.242 47 Y HA -0.190 4.841 4.550 0.801 0.000 0.291 47 Y C 2.304 178.163 175.900 -0.068 0.000 1.137 47 Y CA 1.142 59.181 58.100 -0.103 0.000 1.181 47 Y CB 0.099 38.507 38.460 -0.087 0.000 0.989 47 Y HN 0.161 nan 8.280 nan 0.000 0.527 48 E N -0.115 120.132 120.200 0.078 0.000 2.047 48 E HA -0.197 4.635 4.350 0.804 0.000 0.191 48 E C 2.425 179.030 176.600 0.009 0.000 0.987 48 E CA 0.768 57.189 56.400 0.035 0.000 0.799 48 E CB -0.260 29.447 29.700 0.010 0.000 0.752 48 E HN 0.447 nan 8.360 nan 0.000 0.449 49 A N 1.771 124.577 122.820 -0.023 0.000 1.997 49 A HA -0.201 4.601 4.320 0.804 0.000 0.221 49 A C 2.180 179.770 177.584 0.009 0.000 1.172 49 A CA 1.590 53.609 52.037 -0.029 0.000 0.645 49 A CB -0.918 18.060 19.000 -0.036 0.000 0.813 49 A HN 0.449 nan 8.150 nan 0.000 0.454 50 I N -5.220 115.375 120.570 0.043 0.000 3.875 50 I HA 0.526 5.179 4.170 0.804 0.000 0.329 50 I C 1.071 177.220 176.117 0.053 0.000 1.295 50 I CA 0.612 61.949 61.300 0.062 0.000 1.129 50 I CB -0.030 38.026 38.000 0.093 0.000 1.008 50 I HN 0.343 nan 8.210 nan 0.000 0.413 51 G N 0.609 109.433 108.800 0.040 0.000 2.184 51 G HA2 0.100 4.543 3.960 0.804 0.000 0.206 51 G HA3 0.100 4.543 3.960 0.804 0.000 0.206 51 G C 0.521 175.439 174.900 0.031 0.000 0.995 51 G CA -0.280 44.839 45.100 0.031 0.000 0.651 51 G HN 1.532 nan 8.290 nan 0.000 0.511 52 G N -1.514 107.315 108.800 0.048 0.000 2.576 52 G HA2 0.191 4.634 3.960 0.804 0.000 0.686 52 G HA3 0.191 4.634 3.960 0.804 0.000 0.686 52 G C 0.512 175.421 174.900 0.015 0.000 1.242 52 G CA -0.031 45.086 45.100 0.028 0.000 0.819 52 G HN 1.122 nan 8.290 nan 0.000 0.655 53 I N 0.930 121.454 120.570 -0.077 0.000 2.500 53 I HA -0.033 4.619 4.170 0.804 0.000 0.252 53 I C 2.771 178.782 176.117 -0.176 0.000 1.142 53 I CA 1.856 63.019 61.300 -0.229 0.000 1.451 53 I CB -0.135 37.538 38.000 -0.545 0.000 1.093 53 I HN 0.941 nan 8.210 nan 0.000 0.430 54 S N 1.830 117.457 115.700 -0.121 0.000 2.425 54 S HA -0.244 4.709 4.470 0.804 0.000 0.256 54 S C -0.098 174.452 174.600 -0.084 0.000 1.101 54 S CA 2.754 60.899 58.200 -0.091 0.000 1.188 54 S CB -1.627 61.543 63.200 -0.050 0.000 1.085 54 S HN 0.325 nan 8.310 nan 0.000 0.439 55 P HA 0.020 nan 4.420 nan 0.000 0.216 55 P C 1.559 178.846 177.300 -0.023 0.000 1.153 55 P CA 0.756 63.841 63.100 -0.024 0.000 0.848 55 P CB -0.170 31.535 31.700 0.008 0.000 0.787 56 L N 0.122 121.332 121.223 -0.022 0.000 1.997 56 L HA -0.241 4.582 4.340 0.804 0.000 0.216 56 L C 2.514 179.351 176.870 -0.054 0.000 1.074 56 L CA 2.512 57.367 54.840 0.024 0.000 0.763 56 L CB -1.965 40.058 42.059 -0.060 0.000 0.890 56 L HN -0.065 nan 8.230 nan 0.000 0.434 57 A N -1.651 120.994 122.820 -0.291 0.000 2.019 57 A HA -0.186 4.616 4.320 0.804 0.000 0.219 57 A C 2.180 179.565 177.584 -0.331 0.000 1.164 57 A CA 1.113 52.832 52.037 -0.529 0.000 0.644 57 A CB -0.366 17.931 19.000 -1.171 0.000 0.805 57 A HN 0.482 nan 8.150 nan 0.000 0.449 58 Q N -0.115 119.585 119.800 -0.166 0.000 2.167 58 Q HA -0.064 4.758 4.340 0.804 0.000 0.202 58 Q C 2.033 178.036 176.000 0.005 0.000 0.970 58 Q CA 1.187 56.956 55.803 -0.057 0.000 0.855 58 Q CB -0.510 28.210 28.738 -0.029 0.000 0.911 58 Q HN 0.799 nan 8.270 nan 0.000 0.438 59 I N 0.530 121.123 120.570 0.038 0.000 2.163 59 I HA -0.276 4.377 4.170 0.804 0.000 0.243 59 I C 2.036 178.208 176.117 0.091 0.000 1.085 59 I CA 1.477 62.816 61.300 0.066 0.000 1.347 59 I CB -0.552 37.488 38.000 0.066 0.000 1.044 59 I HN 0.140 nan 8.210 nan 0.000 0.408 60 T N 0.081 114.710 114.554 0.124 0.000 2.788 60 T HA -0.142 4.691 4.350 0.804 0.000 0.268 60 T C 1.810 176.582 174.700 0.120 0.000 1.044 60 T CA 1.091 63.279 62.100 0.148 0.000 1.139 60 T CB -0.183 68.788 68.868 0.171 0.000 0.867 60 T HN 0.311 nan 8.240 nan 0.000 0.454 61 E N 1.154 121.410 120.200 0.093 0.000 2.051 61 E HA -0.105 4.727 4.350 0.804 0.000 0.192 61 E C 2.509 179.176 176.600 0.111 0.000 0.991 61 E CA 0.905 57.367 56.400 0.103 0.000 0.799 61 E CB -0.207 29.545 29.700 0.087 0.000 0.748 61 E HN 0.430 nan 8.360 nan 0.000 0.449 62 Q N 0.577 120.433 119.800 0.094 0.000 2.167 62 Q HA -0.115 4.707 4.340 0.804 0.000 0.202 62 Q C 2.131 178.207 176.000 0.127 0.000 0.970 62 Q CA 1.057 56.929 55.803 0.116 0.000 0.855 62 Q CB -0.136 28.649 28.738 0.078 0.000 0.911 62 Q HN 0.452 nan 8.270 nan 0.000 0.438 63 Q N -0.219 119.646 119.800 0.109 0.000 2.046 63 Q HA -0.078 4.744 4.340 0.804 0.000 0.200 63 Q C 2.045 178.076 176.000 0.052 0.000 0.975 63 Q CA 1.442 57.302 55.803 0.095 0.000 0.836 63 Q CB -0.160 28.664 28.738 0.143 0.000 0.896 63 Q HN 0.352 nan 8.270 nan 0.000 0.428 64 A N 0.439 123.306 122.820 0.078 0.000 1.898 64 A HA -0.231 4.571 4.320 0.804 0.000 0.216 64 A C 1.814 179.425 177.584 0.044 0.000 1.181 64 A CA 1.816 53.884 52.037 0.053 0.000 0.620 64 A CB -0.759 18.292 19.000 0.084 0.000 0.819 64 A HN 0.484 nan 8.150 nan 0.000 0.442 65 H N 0.510 119.582 119.070 0.004 0.000 2.293 65 H HA -0.098 4.940 4.556 0.803 0.000 0.300 65 H C 1.862 177.187 175.328 -0.006 0.000 1.082 65 H CA 2.191 58.237 56.048 -0.003 0.000 1.308 65 H CB -0.173 29.591 29.762 0.003 0.000 1.375 65 H HN 0.393 nan 8.280 nan 0.000 0.495 66 N N 0.192 118.837 118.700 -0.092 0.000 2.223 66 N HA -0.118 5.104 4.740 0.804 0.000 0.185 66 N C 1.934 177.360 175.510 -0.140 0.000 1.016 66 N CA 1.040 54.005 53.050 -0.142 0.000 0.863 66 N CB -0.439 38.035 38.487 -0.022 0.000 0.983 66 N HN 0.365 nan 8.380 nan 0.000 0.429 67 L N 1.543 122.692 121.223 -0.124 0.000 2.093 67 L HA -0.052 4.770 4.340 0.804 0.000 0.208 67 L C 2.083 178.860 176.870 -0.156 0.000 1.085 67 L CA 1.696 56.447 54.840 -0.150 0.000 0.755 67 L CB -0.657 41.292 42.059 -0.184 0.000 0.904 67 L HN 0.206 nan 8.230 nan 0.000 0.435 68 E N -1.142 118.971 120.200 -0.145 0.000 2.051 68 E HA -0.278 4.555 4.350 0.804 0.000 0.192 68 E C 2.120 178.660 176.600 -0.100 0.000 0.991 68 E CA 1.189 57.526 56.400 -0.105 0.000 0.799 68 E CB -0.233 29.421 29.700 -0.076 0.000 0.748 68 E HN 0.607 nan 8.360 nan 0.000 0.449 69 Q N -0.155 119.536 119.800 -0.182 0.000 2.124 69 Q HA -0.228 4.595 4.340 0.804 0.000 0.202 69 Q C 1.978 177.962 176.000 -0.027 0.000 0.977 69 Q CA 1.772 57.495 55.803 -0.133 0.000 0.850 69 Q CB -0.220 28.379 28.738 -0.232 0.000 0.901 69 Q HN 0.396 nan 8.270 nan 0.000 0.429 70 H N 0.172 119.158 119.070 -0.141 0.000 2.363 70 H HA 0.034 5.070 4.556 0.800 0.000 0.301 70 H C 2.070 177.334 175.328 -0.106 0.000 1.074 70 H CA 1.371 57.351 56.048 -0.114 0.000 1.354 70 H CB -0.239 29.443 29.762 -0.132 0.000 1.397 70 H HN 0.163 nan 8.280 nan 0.000 0.516 71 L N 0.016 121.145 121.223 -0.156 0.000 2.046 71 L HA -0.197 4.625 4.340 0.804 0.000 0.208 71 L C 1.742 178.593 176.870 -0.032 0.000 1.077 71 L CA 1.300 56.009 54.840 -0.217 0.000 0.747 71 L CB -0.270 41.504 42.059 -0.475 0.000 0.896 71 L HN 0.334 nan 8.230 nan 0.000 0.432 72 N N -0.665 118.055 118.700 0.033 0.000 2.457 72 N HA -0.161 5.062 4.740 0.804 0.000 0.180 72 N C 1.600 177.108 175.510 -0.004 0.000 1.050 72 N CA 0.690 53.782 53.050 0.070 0.000 0.906 72 N CB 0.115 38.644 38.487 0.069 0.000 0.968 72 N HN 0.475 nan 8.380 nan 0.000 0.445 73 E N 0.942 121.106 120.200 -0.061 0.000 2.102 73 E HA -0.003 4.830 4.350 0.804 0.000 0.190 73 E C 1.880 178.411 176.600 -0.115 0.000 0.971 73 E CA 0.267 56.625 56.400 -0.071 0.000 0.821 73 E CB 0.129 29.802 29.700 -0.045 0.000 0.777 73 E HN 0.395 nan 8.360 nan 0.000 0.460 74 I N -0.432 120.004 120.570 -0.223 0.000 2.928 74 I HA -0.024 4.629 4.170 0.804 0.000 0.266 74 I C 0.108 176.163 176.117 -0.104 0.000 1.234 74 I CA -0.030 61.147 61.300 -0.205 0.000 1.483 74 I CB -0.105 37.688 38.000 -0.344 0.000 1.097 74 I HN -0.008 nan 8.210 nan 0.000 0.455 75 Q N -0.260 119.504 119.800 -0.061 0.000 2.416 75 Q HA 0.409 5.232 4.340 0.804 0.000 0.281 75 Q C -0.826 175.174 176.000 0.001 0.000 1.067 75 Q CA -0.672 55.121 55.803 -0.017 0.000 0.809 75 Q CB 1.596 30.340 28.738 0.010 0.000 1.418 75 Q HN -0.004 nan 8.270 nan 0.000 0.411 76 D N -0.430 119.968 120.400 -0.003 0.000 2.469 76 D HA 0.108 5.231 4.640 0.804 0.000 0.215 76 D C 0.221 176.511 176.300 -0.017 0.000 1.154 76 D CA 0.233 54.227 54.000 -0.008 0.000 0.832 76 D CB 0.738 41.531 40.800 -0.012 0.000 1.008 76 D HN 0.591 nan 8.370 nan 0.000 0.506 77 E N -0.292 119.899 120.200 -0.015 0.000 2.086 77 E HA 0.069 4.902 4.350 0.804 0.000 0.190 77 E C 0.656 177.211 176.600 -0.074 0.000 0.975 77 E CA 0.659 57.039 56.400 -0.033 0.000 0.813 77 E CB 1.141 30.829 29.700 -0.020 0.000 0.768 77 E HN 0.364 nan 8.360 nan 0.000 0.457 78 I N 1.014 121.525 120.570 -0.099 0.000 2.569 78 I HA 0.189 4.841 4.170 0.804 0.000 0.296 78 I C -0.391 175.554 176.117 -0.286 0.000 1.028 78 I CA -0.519 60.615 61.300 -0.277 0.000 1.082 78 I CB 2.273 39.950 38.000 -0.538 0.000 1.264 78 I HN -0.286 nan 8.210 nan 0.000 0.429 79 T N 5.668 120.035 114.554 -0.312 0.000 2.770 79 T HA 0.499 5.332 4.350 0.804 0.000 0.297 79 T C -0.446 174.104 174.700 -0.250 0.000 0.997 79 T CA -0.252 61.750 62.100 -0.164 0.000 0.949 79 T CB 0.088 68.906 68.868 -0.084 0.000 0.941 79 T HN 0.107 nan 8.240 nan 0.000 0.457 80 F N 2.551 122.495 119.950 -0.010 0.000 2.379 80 F HA 0.621 5.636 4.527 0.814 0.000 0.332 80 F C 0.645 176.452 175.800 0.011 0.000 1.096 80 F CA -0.945 57.058 58.000 0.006 0.000 1.105 80 F CB 1.080 40.074 39.000 -0.010 0.000 1.189 80 F HN 0.195 nan 8.300 nan 0.000 0.515 81 K N 2.087 122.629 120.400 0.237 0.000 2.502 81 K HA 0.701 5.504 4.320 0.804 0.000 0.254 81 K C -1.157 175.538 176.600 0.158 0.000 0.947 81 K CA -0.417 55.951 56.287 0.135 0.000 0.834 81 K CB 1.288 33.888 32.500 0.167 0.000 1.112 81 K HN 0.649 nan 8.250 nan 0.000 0.427 82 A N 3.943 126.764 122.820 0.001 0.000 2.354 82 A HA 0.594 5.396 4.320 0.804 0.000 0.269 82 A C -1.256 176.226 177.584 -0.170 0.000 1.109 82 A CA -0.128 51.923 52.037 0.025 0.000 0.800 82 A CB 0.041 19.048 19.000 0.010 0.000 1.045 82 A HN 0.654 nan 8.150 nan 0.000 0.489 83 Y N 1.315 121.657 120.300 0.069 0.000 2.354 83 Y HA 0.423 5.451 4.550 0.797 0.000 0.330 83 Y C -0.055 175.884 175.900 0.066 0.000 1.011 83 Y CA -0.506 57.631 58.100 0.062 0.000 1.099 83 Y CB 1.595 40.090 38.460 0.059 0.000 1.179 83 Y HN 0.541 nan 8.280 nan 0.000 0.442 84 I N 3.039 123.715 120.570 0.176 0.000 2.395 84 I HA 0.543 5.196 4.170 0.804 0.000 0.289 84 I C 0.610 176.807 176.117 0.133 0.000 1.023 84 I CA -0.241 61.146 61.300 0.146 0.000 1.350 84 I CB 1.128 39.204 38.000 0.127 0.000 1.409 84 I HN 0.835 nan 8.210 nan 0.000 0.507 85 G N 7.305 116.177 108.800 0.120 0.000 2.702 85 G HA2 0.680 5.123 3.960 0.804 0.000 0.295 85 G HA3 0.680 5.123 3.960 0.804 0.000 0.295 85 G C -0.993 173.934 174.900 0.044 0.000 1.446 85 G CA -0.422 44.727 45.100 0.082 0.000 0.983 85 G HN 0.404 nan 8.290 nan 0.000 0.520 86 L N 1.611 122.849 121.223 0.025 0.000 2.330 86 L HA 0.510 5.332 4.340 0.804 0.000 0.271 86 L C 1.340 178.150 176.870 -0.101 0.000 1.013 86 L CA -1.124 53.706 54.840 -0.017 0.000 0.816 86 L CB 2.260 44.349 42.059 0.051 0.000 1.287 86 L HN 0.543 nan 8.230 nan 0.000 0.435 87 K N 0.158 120.355 120.400 -0.337 0.000 2.031 87 K HA -0.035 4.768 4.320 0.804 0.000 0.205 87 K C 1.378 177.584 176.600 -0.656 0.000 1.049 87 K CA 1.693 57.614 56.287 -0.610 0.000 0.939 87 K CB 0.157 32.095 32.500 -0.936 0.000 0.717 87 K HN 0.577 nan 8.250 nan 0.000 0.438 88 H N -1.012 117.902 119.070 -0.259 0.000 2.784 88 H HA 0.289 5.329 4.556 0.806 0.000 0.273 88 H C -0.344 174.964 175.328 -0.034 0.000 1.112 88 H CA -0.212 55.555 56.048 -0.468 0.000 1.162 88 H CB 0.883 30.444 29.762 -0.335 0.000 1.586 88 H HN 0.024 nan 8.280 nan 0.000 0.548 89 I N 1.865 122.546 120.570 0.185 0.000 2.686 89 I HA 0.084 4.736 4.170 0.804 0.000 0.295 89 I C 0.341 176.169 176.117 -0.481 0.000 1.114 89 I CA -0.938 60.360 61.300 -0.004 0.000 1.038 89 I CB 2.865 40.910 38.000 0.076 0.000 1.238 89 I HN 0.201 nan 8.210 nan 0.000 0.420 90 E N 6.803 126.506 120.200 -0.829 0.000 2.373 90 E HA 0.344 5.176 4.350 0.804 0.000 0.267 90 E C -2.458 173.870 176.600 -0.453 0.000 1.032 90 E CA -1.431 54.412 56.400 -0.927 0.000 0.889 90 E CB 0.492 29.753 29.700 -0.732 0.000 0.984 90 E HN 0.227 nan 8.360 nan 0.000 0.425 91 P HA 0.045 nan 4.420 nan 0.000 0.276 91 P C -0.946 176.229 177.300 -0.208 0.000 1.243 91 P CA -0.085 62.851 63.100 -0.273 0.000 0.768 91 P CB 0.270 31.909 31.700 -0.103 0.000 0.856 92 F N 1.772 121.705 119.950 -0.029 0.000 2.440 92 F HA 0.125 5.130 4.527 0.798 0.000 0.323 92 F C 2.526 178.302 175.800 -0.040 0.000 1.192 92 F CA -0.711 57.256 58.000 -0.054 0.000 1.252 92 F CB 0.162 39.140 39.000 -0.036 0.000 1.214 92 F HN 0.234 nan 8.300 nan 0.000 0.578 93 I N 0.572 121.231 120.570 0.149 0.000 2.145 93 I HA -0.308 4.345 4.170 0.804 0.000 0.244 93 I C 2.066 178.225 176.117 0.070 0.000 1.075 93 I CA 1.683 63.018 61.300 0.059 0.000 1.332 93 I CB -0.456 37.530 38.000 -0.022 0.000 1.033 93 I HN 0.682 nan 8.210 nan 0.000 0.410 94 E N 0.489 120.736 120.200 0.079 0.000 2.204 94 E HA -0.198 4.634 4.350 0.804 0.000 0.194 94 E C 1.579 178.221 176.600 0.071 0.000 0.989 94 E CA 1.059 57.492 56.400 0.056 0.000 0.824 94 E CB -0.151 29.572 29.700 0.038 0.000 0.756 94 E HN 0.556 nan 8.360 nan 0.000 0.477 95 D N 0.912 121.382 120.400 0.117 0.000 2.149 95 D HA -0.084 5.038 4.640 0.804 0.000 0.201 95 D C 1.937 178.281 176.300 0.073 0.000 0.972 95 D CA 1.064 55.120 54.000 0.093 0.000 0.835 95 D CB -0.111 40.743 40.800 0.089 0.000 0.966 95 D HN 0.130 nan 8.370 nan 0.000 0.476 96 A N 0.828 123.696 122.820 0.080 0.000 1.930 96 A HA -0.099 4.704 4.320 0.804 0.000 0.217 96 A C 2.519 180.101 177.584 -0.004 0.000 1.175 96 A CA 0.949 53.041 52.037 0.093 0.000 0.627 96 A CB -0.609 18.466 19.000 0.124 0.000 0.815 96 A HN 0.127 nan 8.150 nan 0.000 0.443 97 V N -0.191 119.718 119.914 -0.009 0.000 2.358 97 V HA -0.200 4.402 4.120 0.804 0.000 0.246 97 V C 3.049 179.122 176.094 -0.034 0.000 1.047 97 V CA 1.746 64.016 62.300 -0.050 0.000 1.035 97 V CB -1.183 30.626 31.823 -0.023 0.000 0.658 97 V HN 0.599 nan 8.190 nan 0.000 0.452 98 A N -0.090 122.732 122.820 0.002 0.000 1.908 98 A HA -0.306 4.496 4.320 0.804 0.000 0.218 98 A C 2.287 179.910 177.584 0.064 0.000 1.181 98 A CA 2.198 54.255 52.037 0.034 0.000 0.627 98 A CB -0.517 18.505 19.000 0.037 0.000 0.818 98 A HN 0.661 nan 8.150 nan 0.000 0.445 99 E N -0.780 119.444 120.200 0.040 0.000 2.106 99 E HA -0.145 4.688 4.350 0.804 0.000 0.192 99 E C 2.025 178.613 176.600 -0.020 0.000 0.984 99 E CA 1.071 57.512 56.400 0.069 0.000 0.806 99 E CB -0.199 29.599 29.700 0.165 0.000 0.750 99 E HN 0.652 nan 8.360 nan 0.000 0.458 100 M N 0.082 119.519 119.600 -0.272 0.000 2.132 100 M HA -0.163 4.800 4.480 0.804 0.000 0.263 100 M C 2.508 178.726 176.300 -0.136 0.000 1.065 100 M CA 1.421 56.433 55.300 -0.480 0.000 1.122 100 M CB -0.569 31.653 32.600 -0.630 0.000 1.365 100 M HN 0.320 nan 8.290 nan 0.000 0.411 101 H N 0.810 119.800 119.070 -0.134 0.000 2.321 101 H HA -0.175 4.863 4.556 0.803 0.000 0.300 101 H C 2.051 177.358 175.328 -0.035 0.000 1.087 101 H CA 1.898 57.905 56.048 -0.069 0.000 1.319 101 H CB -0.025 29.707 29.762 -0.050 0.000 1.379 101 H HN 0.303 nan 8.280 nan 0.000 0.501 102 K N 0.206 120.607 120.400 0.002 0.000 2.097 102 K HA -0.133 4.670 4.320 0.804 0.000 0.206 102 K C 1.228 177.796 176.600 -0.052 0.000 1.049 102 K CA 1.807 58.076 56.287 -0.030 0.000 0.933 102 K CB 0.060 32.589 32.500 0.048 0.000 0.717 102 K HN 0.228 nan 8.250 nan 0.000 0.442 103 D N -0.722 119.670 120.400 -0.013 0.000 2.363 103 D HA 0.019 5.142 4.640 0.804 0.000 0.220 103 D C 0.986 177.273 176.300 -0.022 0.000 0.994 103 D CA 1.124 55.136 54.000 0.020 0.000 0.890 103 D CB 0.481 41.355 40.800 0.124 0.000 0.906 103 D HN 0.565 nan 8.370 nan 0.000 0.530 104 G N 0.145 108.891 108.800 -0.090 0.000 2.176 104 G HA2 -0.238 4.205 3.960 0.804 0.000 0.232 104 G HA3 -0.238 4.205 3.960 0.804 0.000 0.232 104 G C 0.289 175.147 174.900 -0.070 0.000 0.986 104 G CA -0.349 44.693 45.100 -0.097 0.000 0.643 104 G HN 0.229 nan 8.290 nan 0.000 0.522 105 I N 2.326 122.862 120.570 -0.057 0.000 2.618 105 I HA 0.216 4.868 4.170 0.804 0.000 0.284 105 I C 1.869 177.964 176.117 -0.037 0.000 1.146 105 I CA 1.561 62.836 61.300 -0.041 0.000 1.425 105 I CB 0.821 38.785 38.000 -0.060 0.000 1.383 105 I HN 0.371 nan 8.210 nan 0.000 0.562 106 T N 1.821 116.360 114.554 -0.024 0.000 2.971 106 T HA 0.286 5.118 4.350 0.804 0.000 0.252 106 T C 0.501 175.199 174.700 -0.003 0.000 1.022 106 T CA -0.142 61.953 62.100 -0.009 0.000 0.980 106 T CB 0.501 69.362 68.868 -0.012 0.000 1.044 106 T HN 0.573 nan 8.240 nan 0.000 0.501 107 E N 0.422 120.616 120.200 -0.010 0.000 2.272 107 E HA 0.718 5.551 4.350 0.804 0.000 0.269 107 E C -1.464 175.141 176.600 0.008 0.000 0.877 107 E CA -1.040 55.359 56.400 -0.002 0.000 0.755 107 E CB 2.418 32.111 29.700 -0.011 0.000 1.192 107 E HN 0.437 nan 8.360 nan 0.000 0.422 108 A N 1.820 124.657 122.820 0.029 0.000 2.572 108 A HA 0.642 5.444 4.320 0.804 0.000 0.295 108 A C -1.636 176.000 177.584 0.086 0.000 1.072 108 A CA -0.622 51.451 52.037 0.060 0.000 0.691 108 A CB 1.988 21.008 19.000 0.033 0.000 1.291 108 A HN 0.352 nan 8.150 nan 0.000 0.404 109 V N 1.760 121.752 119.914 0.130 0.000 2.555 109 V HA 0.807 5.409 4.120 0.804 0.000 0.302 109 V C 0.007 176.164 176.094 0.104 0.000 1.038 109 V CA 0.342 62.714 62.300 0.119 0.000 0.887 109 V CB 1.804 33.718 31.823 0.152 0.000 0.991 109 V HN 1.671 nan 8.190 nan 0.000 0.434 110 S N 7.069 122.824 115.700 0.091 0.000 2.607 110 S HA 0.855 5.807 4.470 0.804 0.000 0.303 110 S C -0.749 173.907 174.600 0.094 0.000 1.086 110 S CA -0.713 57.547 58.200 0.099 0.000 0.995 110 S CB 1.924 65.194 63.200 0.115 0.000 1.084 110 S HN 1.139 nan 8.310 nan 0.000 0.507 111 I N 1.432 122.064 120.570 0.104 0.000 2.722 111 I HA 0.503 5.155 4.170 0.804 0.000 0.292 111 I C -1.749 174.484 176.117 0.192 0.000 1.267 111 I CA -0.878 60.489 61.300 0.112 0.000 1.036 111 I CB 1.939 39.911 38.000 -0.046 0.000 1.281 111 I HN 0.647 nan 8.210 nan 0.000 0.423 112 V N 7.298 127.390 119.914 0.297 0.000 2.539 112 V HA 0.305 4.908 4.120 0.804 0.000 0.292 112 V C 0.472 176.833 176.094 0.445 0.000 1.045 112 V CA -0.602 61.904 62.300 0.344 0.000 0.945 112 V CB 1.652 33.626 31.823 0.251 0.000 0.993 112 V HN 0.547 nan 8.190 nan 0.000 0.464 113 L N 4.364 125.832 121.223 0.408 0.000 2.672 113 L HA 0.532 5.355 4.340 0.804 0.000 0.238 113 L C 0.402 177.535 176.870 0.438 0.000 1.392 113 L CA 0.158 55.281 54.840 0.472 0.000 1.238 113 L CB -0.349 41.937 42.059 0.378 0.000 1.548 113 L HN 0.781 nan 8.230 nan 0.000 0.423 114 A N 0.938 123.984 122.820 0.377 0.000 2.513 114 A HA 0.457 5.260 4.320 0.804 0.000 0.285 114 A C -2.063 175.334 177.584 -0.312 0.000 1.047 114 A CA -0.702 51.379 52.037 0.074 0.000 0.864 114 A CB 1.086 20.127 19.000 0.068 0.000 1.373 114 A HN 0.105 nan 8.150 nan 0.000 0.403 115 P HA -0.132 nan 4.420 nan 0.000 0.219 115 P C 0.147 176.891 177.300 -0.927 0.000 1.146 115 P CA 1.343 63.329 63.100 -1.856 0.000 0.808 115 P CB -0.091 30.572 31.700 -1.729 0.000 0.779 116 H N -1.117 117.833 119.070 -0.200 0.000 2.467 116 H HA 0.394 5.444 4.556 0.823 0.000 0.331 116 H C -0.260 175.145 175.328 0.127 0.000 1.120 116 H CA -0.892 55.172 56.048 0.027 0.000 1.270 116 H CB 0.293 30.101 29.762 0.076 0.000 1.466 116 H HN -0.068 nan 8.280 nan 0.000 0.504 117 F N 2.445 122.506 119.950 0.186 0.000 2.418 117 F HA 0.411 5.405 4.527 0.779 0.000 0.341 117 F C 0.113 175.995 175.800 0.137 0.000 1.120 117 F CA 0.031 58.100 58.000 0.114 0.000 1.232 117 F CB 0.577 39.643 39.000 0.110 0.000 1.175 117 F HN 0.653 nan 8.300 nan 0.000 0.569 118 S N 1.595 116.669 115.700 -1.044 0.000 2.567 118 S HA 0.266 5.218 4.470 0.804 0.000 0.270 118 S C 0.168 174.155 174.600 -1.021 0.000 1.152 118 S CA -0.199 57.548 58.200 -0.756 0.000 0.835 118 S CB 1.034 63.697 63.200 -0.896 0.000 1.115 118 S HN 0.831 nan 8.310 nan 0.000 0.459 119 T N -0.412 113.802 114.554 -0.566 0.000 2.812 119 T HA 0.046 4.878 4.350 0.804 0.000 0.264 119 T C 1.351 175.772 174.700 -0.466 0.000 1.042 119 T CA 1.007 62.800 62.100 -0.512 0.000 1.140 119 T CB -0.911 67.679 68.868 -0.463 0.000 0.870 119 T HN 0.532 nan 8.240 nan 0.000 0.445 120 F N 1.528 121.279 119.950 -0.331 0.000 2.259 120 F HA 0.104 5.109 4.527 0.796 0.000 0.298 120 F C 2.677 178.329 175.800 -0.247 0.000 1.088 120 F CA 0.731 58.596 58.000 -0.225 0.000 1.358 120 F CB 0.070 38.964 39.000 -0.178 0.000 1.040 120 F HN 0.158 nan 8.300 nan 0.000 0.505 121 S N -1.508 114.026 115.700 -0.277 0.000 2.523 121 S HA 0.151 5.104 4.470 0.804 0.000 0.217 121 S C 1.258 175.271 174.600 -0.978 0.000 0.996 121 S CA 0.012 57.900 58.200 -0.520 0.000 0.921 121 S CB 0.795 63.804 63.200 -0.319 0.000 0.829 121 S HN 0.045 nan 8.310 nan 0.000 0.495 122 V N -0.040 119.421 119.914 -0.755 0.000 3.177 122 V HA 0.109 4.711 4.120 0.804 0.000 0.219 122 V C 1.925 177.825 176.094 -0.324 0.000 1.344 122 V CA 0.261 62.220 62.300 -0.568 0.000 1.324 122 V CB -0.282 31.312 31.823 -0.381 0.000 1.165 122 V HN 0.192 nan 8.190 nan 0.000 0.510 123 Q N 1.881 121.440 119.800 -0.402 0.000 2.096 123 Q HA -0.191 4.631 4.340 0.804 0.000 0.204 123 Q C 2.292 178.262 176.000 -0.050 0.000 0.982 123 Q CA 2.544 58.288 55.803 -0.098 0.000 0.850 123 Q CB -0.452 28.239 28.738 -0.078 0.000 0.901 123 Q HN 0.759 nan 8.270 nan 0.000 0.422 124 S N -1.291 114.357 115.700 -0.086 0.000 2.423 124 S HA -0.139 4.814 4.470 0.804 0.000 0.231 124 S C 1.900 176.640 174.600 0.233 0.000 1.014 124 S CA 0.868 59.100 58.200 0.054 0.000 0.965 124 S CB -0.726 62.532 63.200 0.097 0.000 0.785 124 S HN 0.604 nan 8.310 nan 0.000 0.495 125 Y N 2.018 122.317 120.300 -0.001 0.000 2.184 125 Y HA -0.038 4.993 4.550 0.802 0.000 0.290 125 Y C 2.723 178.644 175.900 0.035 0.000 1.129 125 Y CA 0.571 58.686 58.100 0.025 0.000 1.144 125 Y CB -0.412 38.080 38.460 0.054 0.000 0.995 125 Y HN 0.297 nan 8.280 nan 0.000 0.513 126 N N 0.827 119.654 118.700 0.212 0.000 2.120 126 N HA -0.171 5.051 4.740 0.804 0.000 0.188 126 N C 1.626 177.194 175.510 0.097 0.000 1.024 126 N CA 1.222 54.358 53.050 0.144 0.000 0.852 126 N CB -0.398 38.171 38.487 0.136 0.000 1.003 126 N HN 0.324 nan 8.380 nan 0.000 0.424 127 K N 1.139 121.587 120.400 0.080 0.000 2.002 127 K HA -0.027 4.775 4.320 0.804 0.000 0.209 127 K C 2.172 178.793 176.600 0.035 0.000 1.048 127 K CA 1.018 57.330 56.287 0.042 0.000 0.930 127 K CB 0.040 32.549 32.500 0.014 0.000 0.714 127 K HN -0.010 nan 8.250 nan 0.000 0.438 128 R N -0.166 120.362 120.500 0.045 0.000 2.091 128 R HA -0.140 4.682 4.340 0.804 0.000 0.238 128 R C 2.268 178.582 176.300 0.023 0.000 1.136 128 R CA 1.481 57.595 56.100 0.024 0.000 0.959 128 R CB -0.291 30.021 30.300 0.019 0.000 0.856 128 R HN 0.330 nan 8.270 nan 0.000 0.437 129 A N 0.943 123.790 122.820 0.046 0.000 1.873 129 A HA -0.178 4.625 4.320 0.804 0.000 0.215 129 A C 1.897 179.495 177.584 0.024 0.000 1.186 129 A CA 1.453 53.514 52.037 0.040 0.000 0.616 129 A CB -0.257 18.784 19.000 0.068 0.000 0.823 129 A HN 0.232 nan 8.150 nan 0.000 0.442 130 K N -0.462 119.956 120.400 0.030 0.000 2.148 130 K HA -0.098 4.705 4.320 0.804 0.000 0.204 130 K C 1.930 178.532 176.600 0.002 0.000 1.050 130 K CA 1.390 57.688 56.287 0.018 0.000 0.942 130 K CB -0.110 32.406 32.500 0.027 0.000 0.724 130 K HN 0.594 nan 8.250 nan 0.000 0.446 131 E N 0.506 120.706 120.200 0.000 0.000 2.150 131 E HA -0.188 4.645 4.350 0.804 0.000 0.193 131 E C 1.834 178.419 176.600 -0.024 0.000 0.985 131 E CA 0.837 57.230 56.400 -0.011 0.000 0.814 131 E CB 0.176 29.870 29.700 -0.010 0.000 0.752 131 E HN 0.166 nan 8.360 nan 0.000 0.466 132 E N 0.742 120.927 120.200 -0.024 0.000 2.107 132 E HA -0.080 4.753 4.350 0.804 0.000 0.191 132 E C 1.753 178.311 176.600 -0.069 0.000 0.982 132 E CA 1.169 57.544 56.400 -0.042 0.000 0.809 132 E CB -0.129 29.555 29.700 -0.028 0.000 0.756 132 E HN 0.217 nan 8.360 nan 0.000 0.459 133 A N 0.667 123.456 122.820 -0.050 0.000 1.898 133 A HA -0.174 4.628 4.320 0.804 0.000 0.216 133 A C 2.059 179.604 177.584 -0.066 0.000 1.181 133 A CA 1.638 53.640 52.037 -0.059 0.000 0.620 133 A CB -0.519 18.469 19.000 -0.020 0.000 0.819 133 A HN 0.319 nan 8.150 nan 0.000 0.442 134 E N -0.573 119.601 120.200 -0.043 0.000 2.106 134 E HA -0.183 4.650 4.350 0.804 0.000 0.192 134 E C 2.046 178.614 176.600 -0.053 0.000 0.984 134 E CA 1.265 57.644 56.400 -0.036 0.000 0.806 134 E CB -0.101 29.586 29.700 -0.021 0.000 0.750 134 E HN 0.657 nan 8.360 nan 0.000 0.458 135 K N 0.806 121.166 120.400 -0.066 0.000 2.211 135 K HA -0.102 4.700 4.320 0.804 0.000 0.203 135 K C 1.919 178.447 176.600 -0.119 0.000 1.050 135 K CA 0.696 56.940 56.287 -0.073 0.000 0.945 135 K CB 0.144 32.605 32.500 -0.064 0.000 0.732 135 K HN 0.086 nan 8.250 nan 0.000 0.451 136 L N -0.232 120.870 121.223 -0.202 0.000 2.127 136 L HA 0.149 4.972 4.340 0.804 0.000 0.203 136 L C 0.808 177.520 176.870 -0.265 0.000 1.080 136 L CA 0.431 55.025 54.840 -0.410 0.000 0.768 136 L CB -0.283 41.275 42.059 -0.835 0.000 0.924 136 L HN 0.442 nan 8.230 nan 0.000 0.444 137 G N -1.049 107.675 108.800 -0.126 0.000 2.777 137 G HA2 0.133 4.576 3.960 0.804 0.000 0.686 137 G HA3 0.133 4.576 3.960 0.804 0.000 0.686 137 G C 0.536 175.498 174.900 0.103 0.000 1.177 137 G CA -0.399 44.702 45.100 0.003 0.000 0.775 137 G HN 0.666 nan 8.290 nan 0.000 0.613 138 G N -1.239 107.605 108.800 0.073 0.000 2.153 138 G HA2 0.136 4.578 3.960 0.804 0.000 0.252 138 G HA3 0.136 4.578 3.960 0.804 0.000 0.252 138 G C 0.274 175.223 174.900 0.081 0.000 0.994 138 G CA 1.030 46.176 45.100 0.078 0.000 0.698 138 G HN 2.233 nan 8.290 nan 0.000 0.521 139 L N 1.327 122.595 121.223 0.074 0.000 2.415 139 L HA 0.731 5.554 4.340 0.804 0.000 0.268 139 L C -0.123 176.762 176.870 0.026 0.000 0.984 139 L CA -0.472 54.401 54.840 0.055 0.000 0.853 139 L CB 1.794 43.903 42.059 0.082 0.000 1.215 139 L HN 0.042 nan 8.230 nan 0.000 0.419 140 T N 6.565 121.131 114.554 0.020 0.000 2.743 140 T HA 0.579 5.412 4.350 0.804 0.000 0.292 140 T C 0.082 174.795 174.700 0.022 0.000 0.972 140 T CA -0.017 62.094 62.100 0.018 0.000 0.967 140 T CB 0.471 69.349 68.868 0.016 0.000 0.926 140 T HN 0.409 nan 8.240 nan 0.000 0.459 141 I N 3.227 123.812 120.570 0.026 0.000 2.321 141 I HA 0.260 4.912 4.170 0.804 0.000 0.291 141 I C 0.393 176.538 176.117 0.046 0.000 0.998 141 I CA -0.585 60.737 61.300 0.038 0.000 1.227 141 I CB 1.404 39.427 38.000 0.039 0.000 1.368 141 I HN 0.466 nan 8.210 nan 0.000 0.466 142 T N 4.733 119.319 114.554 0.054 0.000 2.749 142 T HA 0.291 5.124 4.350 0.804 0.000 0.287 142 T C 0.008 174.751 174.700 0.071 0.000 0.970 142 T CA -0.408 61.726 62.100 0.057 0.000 0.980 142 T CB 0.846 69.746 68.868 0.054 0.000 0.924 142 T HN 0.477 nan 8.240 nan 0.000 0.456 143 S N 2.452 118.198 115.700 0.077 0.000 2.462 143 S HA 0.451 5.403 4.470 0.804 0.000 0.294 143 S C 0.250 174.917 174.600 0.111 0.000 1.144 143 S CA -0.776 57.483 58.200 0.100 0.000 1.088 143 S CB 1.226 64.495 63.200 0.114 0.000 1.009 143 S HN 0.497 nan 8.310 nan 0.000 0.484 144 V N 3.591 123.582 119.914 0.128 0.000 2.555 144 V HA 0.140 4.742 4.120 0.804 0.000 0.286 144 V C 0.946 177.175 176.094 0.225 0.000 1.044 144 V CA 0.290 62.685 62.300 0.158 0.000 1.026 144 V CB 0.945 32.859 31.823 0.151 0.000 0.981 144 V HN 0.976 nan 8.190 nan 0.000 0.480 145 E N 2.097 122.437 120.200 0.233 0.000 2.330 145 E HA 0.142 4.975 4.350 0.804 0.000 0.200 145 E C 0.294 177.121 176.600 0.377 0.000 0.922 145 E CA 0.505 57.096 56.400 0.318 0.000 0.935 145 E CB 0.881 30.696 29.700 0.191 0.000 0.917 145 E HN 0.774 nan 8.360 nan 0.000 0.491 146 S N -0.268 115.610 115.700 0.296 0.000 2.535 146 S HA 0.317 5.269 4.470 0.804 0.000 0.272 146 S C -1.067 173.673 174.600 0.233 0.000 1.149 146 S CA -1.060 57.281 58.200 0.236 0.000 0.888 146 S CB 0.353 63.754 63.200 0.335 0.000 1.110 146 S HN 0.384 nan 8.310 nan 0.000 0.463 147 W N 1.659 123.006 121.300 0.078 0.000 1.762 147 W HA 0.180 4.871 4.660 0.050 0.000 0.260 147 W C 0.476 176.966 176.519 -0.048 0.000 0.846 147 W CA -0.229 57.090 57.345 -0.044 0.000 1.326 147 W CB -1.325 28.083 29.460 -0.088 0.000 1.010 147 W HN 0.903 nan 8.180 nan 0.000 0.482 148 Y N 2.597 122.774 120.300 -0.205 0.000 2.384 148 Y HA -0.182 4.837 4.550 0.781 0.000 0.289 148 Y C 1.612 177.690 175.900 0.296 0.000 1.152 148 Y CA 1.947 60.036 58.100 -0.017 0.000 1.258 148 Y CB -1.005 37.291 38.460 -0.274 0.000 0.979 148 Y HN -0.084 nan 8.280 nan 0.000 0.549 149 D N -0.072 119.914 120.400 -0.690 0.000 2.328 149 D HA -0.014 5.109 4.640 0.804 0.000 0.221 149 D C 0.006 176.280 176.300 -0.044 0.000 1.072 149 D CA -0.004 53.750 54.000 -0.410 0.000 0.850 149 D CB -0.487 39.940 40.800 -0.621 0.000 0.922 149 D HN 0.451 nan 8.370 nan 0.000 0.516 150 E N 1.759 122.038 120.200 0.132 0.000 2.328 150 E HA 0.082 4.915 4.350 0.804 0.000 0.265 150 E C -1.716 175.007 176.600 0.205 0.000 1.057 150 E CA -1.763 54.743 56.400 0.177 0.000 0.916 150 E CB 1.220 31.069 29.700 0.248 0.000 0.993 150 E HN -0.099 nan 8.360 nan 0.000 0.446 151 P HA -0.228 nan 4.420 nan 0.000 0.217 151 P C 0.368 177.749 177.300 0.134 0.000 1.151 151 P CA 1.830 64.991 63.100 0.102 0.000 0.849 151 P CB 0.193 31.929 31.700 0.061 0.000 0.787 152 K N -2.097 118.395 120.400 0.154 0.000 2.217 152 K HA -0.096 4.707 4.320 0.804 0.000 0.202 152 K C 2.016 178.790 176.600 0.289 0.000 1.051 152 K CA 0.985 57.374 56.287 0.169 0.000 0.952 152 K CB -0.509 32.063 32.500 0.121 0.000 0.736 152 K HN 0.209 nan 8.250 nan 0.000 0.453 153 F N 0.837 120.910 119.950 0.206 0.000 2.149 153 F HA -0.179 4.876 4.527 0.880 0.000 0.294 153 F C 1.915 177.936 175.800 0.368 0.000 1.095 153 F CA 0.677 58.878 58.000 0.336 0.000 1.276 153 F CB 0.025 39.302 39.000 0.462 0.000 1.023 153 F HN -0.294 nan 8.300 nan 0.000 0.480 154 V N 0.385 120.371 119.914 0.120 0.000 2.287 154 V HA -0.338 4.264 4.120 0.804 0.000 0.248 154 V C 2.308 178.426 176.094 0.041 0.000 1.053 154 V CA 2.495 64.797 62.300 0.003 0.000 1.027 154 V CB -1.111 30.748 31.823 0.059 0.000 0.646 154 V HN 0.455 nan 8.190 nan 0.000 0.447 155 T N -0.946 113.654 114.554 0.076 0.000 2.759 155 T HA -0.256 4.577 4.350 0.804 0.000 0.269 155 T C 1.686 176.400 174.700 0.024 0.000 1.042 155 T CA 2.107 64.236 62.100 0.047 0.000 1.140 155 T CB -0.404 68.498 68.868 0.056 0.000 0.864 155 T HN 0.631 nan 8.240 nan 0.000 0.455 156 Y N 0.107 120.388 120.300 -0.032 0.000 2.081 156 Y HA -0.232 4.809 4.550 0.818 0.000 0.280 156 Y C 2.058 177.858 175.900 -0.167 0.000 1.163 156 Y CA 1.248 59.279 58.100 -0.114 0.000 1.135 156 Y CB -0.544 37.837 38.460 -0.131 0.000 0.970 156 Y HN 0.294 nan 8.280 nan 0.000 0.498 157 W N -0.885 120.387 121.300 -0.048 0.000 2.418 157 W HA -0.117 5.015 4.660 0.787 0.000 0.292 157 W C 2.442 178.852 176.519 -0.181 0.000 1.213 157 W CA 1.127 58.397 57.345 -0.125 0.000 1.283 157 W CB -0.402 28.982 29.460 -0.126 0.000 1.119 157 W HN -0.150 nan 8.180 nan 0.000 0.542 158 V N 0.623 120.579 119.914 0.069 0.000 2.332 158 V HA -0.332 4.271 4.120 0.804 0.000 0.248 158 V C 1.662 177.722 176.094 -0.056 0.000 1.055 158 V CA 2.194 64.482 62.300 -0.019 0.000 1.038 158 V CB -0.779 31.022 31.823 -0.037 0.000 0.651 158 V HN 0.077 nan 8.190 nan 0.000 0.450 159 D N -0.509 119.831 120.400 -0.099 0.000 2.144 159 D HA -0.098 5.024 4.640 0.804 0.000 0.200 159 D C 2.419 178.639 176.300 -0.132 0.000 0.978 159 D CA 0.767 54.692 54.000 -0.124 0.000 0.833 159 D CB -0.278 40.425 40.800 -0.161 0.000 0.961 159 D HN 0.254 nan 8.370 nan 0.000 0.470 160 R N 0.446 120.834 120.500 -0.187 0.000 2.092 160 R HA -0.015 4.807 4.340 0.804 0.000 0.231 160 R C 2.314 178.634 176.300 0.034 0.000 1.119 160 R CA 0.326 56.358 56.100 -0.113 0.000 0.970 160 R CB -0.896 29.322 30.300 -0.137 0.000 0.864 160 R HN 0.192 nan 8.270 nan 0.000 0.440 161 V N 1.418 121.368 119.914 0.060 0.000 2.323 161 V HA -0.175 4.428 4.120 0.804 0.000 0.244 161 V C 2.355 178.479 176.094 0.050 0.000 1.041 161 V CA 1.469 63.813 62.300 0.072 0.000 1.025 161 V CB -0.359 31.456 31.823 -0.014 0.000 0.656 161 V HN 0.265 nan 8.190 nan 0.000 0.451 162 K N -0.082 120.301 120.400 -0.029 0.000 2.074 162 K HA -0.286 4.517 4.320 0.804 0.000 0.209 162 K C 2.216 178.829 176.600 0.021 0.000 1.048 162 K CA 2.086 58.353 56.287 -0.032 0.000 0.926 162 K CB -0.179 32.289 32.500 -0.054 0.000 0.713 162 K HN 0.595 nan 8.250 nan 0.000 0.444 163 E N 0.175 120.380 120.200 0.008 0.000 2.077 163 E HA -0.158 4.674 4.350 0.804 0.000 0.193 163 E C 1.667 178.279 176.600 0.020 0.000 0.989 163 E CA 1.589 57.994 56.400 0.007 0.000 0.800 163 E CB 0.102 29.795 29.700 -0.012 0.000 0.746 163 E HN 0.153 nan 8.360 nan 0.000 0.452 164 T N -0.133 114.444 114.554 0.039 0.000 2.708 164 T HA -0.162 4.671 4.350 0.804 0.000 0.266 164 T C 1.389 176.003 174.700 -0.144 0.000 1.037 164 T CA 1.454 63.539 62.100 -0.025 0.000 1.146 164 T CB -0.445 68.429 68.868 0.010 0.000 0.865 164 T HN 0.271 nan 8.240 nan 0.000 0.435 165 Y N 1.308 121.499 120.300 -0.182 0.000 2.200 165 Y HA 0.080 5.112 4.550 0.804 0.000 0.290 165 Y C 2.630 178.445 175.900 -0.141 0.000 1.137 165 Y CA 0.565 58.550 58.100 -0.191 0.000 1.163 165 Y CB -0.666 37.708 38.460 -0.143 0.000 0.988 165 Y HN 0.193 nan 8.280 nan 0.000 0.518 166 A N -0.943 121.908 122.820 0.052 0.000 2.168 166 A HA -0.084 4.718 4.320 0.804 0.000 0.215 166 A C 2.065 179.639 177.584 -0.016 0.000 1.152 166 A CA 1.485 53.530 52.037 0.013 0.000 0.716 166 A CB -0.768 18.240 19.000 0.013 0.000 0.794 166 A HN 0.406 nan 8.150 nan 0.000 0.465 167 S N -1.549 114.125 115.700 -0.043 0.000 2.540 167 S HA 0.396 5.348 4.470 0.804 0.000 0.218 167 S C 0.568 175.137 174.600 -0.053 0.000 0.977 167 S CA -0.421 57.762 58.200 -0.028 0.000 0.918 167 S CB -0.340 62.861 63.200 0.002 0.000 0.806 167 S HN 0.405 nan 8.310 nan 0.000 0.496 168 M N 3.118 122.634 119.600 -0.140 0.000 2.288 168 M HA 0.419 5.382 4.480 0.804 0.000 0.334 168 M C -2.341 173.920 176.300 -0.064 0.000 1.150 168 M CA -2.096 53.105 55.300 -0.165 0.000 1.118 168 M CB 0.651 33.028 32.600 -0.372 0.000 1.501 168 M HN 0.042 nan 8.290 nan 0.000 0.462 169 P HA 0.041 nan 4.420 nan 0.000 0.274 169 P C -0.035 177.258 177.300 -0.012 0.000 1.231 169 P CA -0.119 62.982 63.100 0.002 0.000 0.790 169 P CB 0.576 32.293 31.700 0.030 0.000 0.951 170 E N 1.564 121.762 120.200 -0.004 0.000 2.095 170 E HA -0.345 4.488 4.350 0.804 0.000 0.212 170 E C 0.950 177.548 176.600 -0.003 0.000 1.044 170 E CA 1.974 58.372 56.400 -0.003 0.000 0.857 170 E CB -0.424 29.277 29.700 0.002 0.000 0.764 170 E HN 0.348 nan 8.360 nan 0.000 0.462 171 D N 0.358 120.762 120.400 0.005 0.000 2.116 171 D HA -0.177 4.945 4.640 0.804 0.000 0.193 171 D C 1.982 178.286 176.300 0.007 0.000 0.998 171 D CA 1.556 55.562 54.000 0.010 0.000 0.836 171 D CB -0.123 40.690 40.800 0.022 0.000 0.951 171 D HN 0.435 nan 8.370 nan 0.000 0.449 172 E N 0.213 120.413 120.200 0.000 0.000 2.047 172 E HA -0.125 4.708 4.350 0.804 0.000 0.191 172 E C 2.209 178.759 176.600 -0.083 0.000 0.987 172 E CA 0.274 56.659 56.400 -0.024 0.000 0.799 172 E CB -0.041 29.649 29.700 -0.017 0.000 0.752 172 E HN 0.101 nan 8.360 nan 0.000 0.449 173 R N 0.922 121.366 120.500 -0.094 0.000 2.200 173 R HA -0.187 4.636 4.340 0.804 0.000 0.234 173 R C 1.153 177.459 176.300 0.010 0.000 1.127 173 R CA 1.200 57.255 56.100 -0.076 0.000 0.989 173 R CB 0.155 30.435 30.300 -0.032 0.000 0.869 173 R HN -0.025 nan 8.270 nan 0.000 0.459 174 E N -0.599 119.606 120.200 0.007 0.000 2.481 174 E HA 0.119 4.951 4.350 0.804 0.000 0.198 174 E C -0.538 176.082 176.600 0.034 0.000 1.027 174 E CA 0.168 56.583 56.400 0.025 0.000 0.900 174 E CB 0.690 30.397 29.700 0.011 0.000 0.993 174 E HN 0.226 nan 8.360 nan 0.000 0.482 175 N N 0.164 118.886 118.700 0.037 0.000 2.598 175 N HA 0.260 5.483 4.740 0.804 0.000 0.295 175 N C -1.161 174.429 175.510 0.132 0.000 1.729 175 N CA 0.019 53.117 53.050 0.081 0.000 0.877 175 N CB 1.388 39.889 38.487 0.022 0.000 1.405 175 N HN -0.030 nan 8.380 nan 0.000 0.491 176 A N 0.773 123.622 122.820 0.047 0.000 2.320 176 A HA 0.820 5.622 4.320 0.804 0.000 0.334 176 A C -0.367 177.041 177.584 -0.293 0.000 1.147 176 A CA -0.469 51.473 52.037 -0.157 0.000 0.820 176 A CB 1.561 20.365 19.000 -0.328 0.000 1.218 176 A HN 0.217 nan 8.150 nan 0.000 0.482 177 M N 2.238 121.429 119.600 -0.682 0.000 2.259 177 M HA 0.591 5.554 4.480 0.804 0.000 0.304 177 M C -1.728 174.303 176.300 -0.448 0.000 1.019 177 M CA -1.126 53.671 55.300 -0.838 0.000 0.922 177 M CB 1.303 32.925 32.600 -1.630 0.000 1.600 177 M HN 0.617 nan 8.290 nan 0.000 0.433 178 L N 6.529 127.632 121.223 -0.200 0.000 2.275 178 L HA 0.669 5.491 4.340 0.804 0.000 0.288 178 L C -1.551 175.230 176.870 -0.148 0.000 1.046 178 L CA 0.115 54.891 54.840 -0.106 0.000 0.805 178 L CB 0.532 42.585 42.059 -0.010 0.000 1.193 178 L HN 0.796 nan 8.230 nan 0.000 0.426 179 I N 6.186 126.613 120.570 -0.238 0.000 2.382 179 I HA 0.309 4.962 4.170 0.804 0.000 0.285 179 I C -0.802 175.199 176.117 -0.193 0.000 1.007 179 I CA -0.777 60.391 61.300 -0.219 0.000 1.142 179 I CB 1.714 39.523 38.000 -0.319 0.000 1.289 179 I HN 0.300 nan 8.210 nan 0.000 0.453 180 V N 5.931 125.727 119.914 -0.196 0.000 2.383 180 V HA 0.427 5.030 4.120 0.804 0.000 0.275 180 V C 0.312 176.216 176.094 -0.316 0.000 1.036 180 V CA -0.242 61.898 62.300 -0.266 0.000 0.889 180 V CB 1.203 32.850 31.823 -0.294 0.000 0.985 180 V HN 0.867 nan 8.190 nan 0.000 0.459 181 S N 3.820 119.368 115.700 -0.253 0.000 2.671 181 S HA 1.009 5.961 4.470 0.804 0.000 0.299 181 S C -0.516 173.951 174.600 -0.222 0.000 1.116 181 S CA -0.234 57.809 58.200 -0.262 0.000 0.912 181 S CB 2.529 65.711 63.200 -0.030 0.000 1.130 181 S HN 1.371 nan 8.310 nan 0.000 0.501 182 A N 0.274 122.957 122.820 -0.229 0.000 2.593 182 A HA 0.908 5.710 4.320 0.804 0.000 0.290 182 A C -0.345 177.351 177.584 0.187 0.000 1.126 182 A CA -0.616 51.320 52.037 -0.168 0.000 0.695 182 A CB 0.632 19.408 19.000 -0.374 0.000 1.290 182 A HN 1.919 nan 8.150 nan 0.000 0.414 183 A N 0.659 123.525 122.820 0.077 0.000 2.492 183 A HA 0.537 5.340 4.320 0.804 0.000 0.254 183 A C 0.783 178.725 177.584 0.597 0.000 1.091 183 A CA 0.747 53.024 52.037 0.400 0.000 0.768 183 A CB -0.282 18.852 19.000 0.225 0.000 1.028 183 A HN 1.724 nan 8.150 nan 0.000 0.498 184 S N 1.564 117.606 115.700 0.569 0.000 2.589 184 S HA 0.603 5.556 4.470 0.804 0.000 0.265 184 S C -0.177 174.701 174.600 0.462 0.000 1.342 184 S CA -0.109 58.374 58.200 0.473 0.000 1.005 184 S CB -0.087 63.371 63.200 0.430 0.000 0.909 184 S HN 0.567 nan 8.310 nan 0.000 0.555 185 L N 2.298 123.623 121.223 0.171 0.000 2.409 185 L HA 0.496 5.318 4.340 0.804 0.000 0.255 185 L C -2.565 173.943 176.870 -0.604 0.000 1.027 185 L CA -2.603 52.095 54.840 -0.236 0.000 0.834 185 L CB 2.321 44.277 42.059 -0.172 0.000 1.426 185 L HN 0.452 nan 8.230 nan 0.000 0.411 186 P HA 0.026 nan 4.420 nan 0.000 0.266 186 P C -0.079 177.010 177.300 -0.352 0.000 1.195 186 P CA 0.136 62.654 63.100 -0.971 0.000 0.768 186 P CB 0.518 31.721 31.700 -0.827 0.000 0.838 187 E N 2.506 122.562 120.200 -0.240 0.000 2.338 187 E HA -0.200 4.633 4.350 0.804 0.000 0.197 187 E C 1.345 177.889 176.600 -0.095 0.000 1.007 187 E CA 0.749 57.071 56.400 -0.131 0.000 0.849 187 E CB -0.045 29.606 29.700 -0.082 0.000 0.774 187 E HN 0.551 nan 8.360 nan 0.000 0.506 188 K N 1.223 121.569 120.400 -0.090 0.000 2.574 188 K HA -0.080 4.722 4.320 0.804 0.000 0.193 188 K C 1.923 178.460 176.600 -0.106 0.000 1.035 188 K CA 0.747 56.977 56.287 -0.094 0.000 0.982 188 K CB -0.566 31.893 32.500 -0.068 0.000 0.795 188 K HN 0.279 nan 8.250 nan 0.000 0.491 189 I N 0.147 120.715 120.570 -0.004 0.000 2.614 189 I HA -0.216 4.437 4.170 0.804 0.000 0.258 189 I C 2.058 178.177 176.117 0.003 0.000 1.189 189 I CA 1.062 62.400 61.300 0.063 0.000 1.462 189 I CB -0.483 37.567 38.000 0.083 0.000 1.092 189 I HN 0.134 nan 8.210 nan 0.000 0.442 190 K N 1.837 122.203 120.400 -0.057 0.000 2.209 190 K HA -0.154 4.649 4.320 0.804 0.000 0.204 190 K C 1.509 178.028 176.600 -0.135 0.000 1.048 190 K CA 1.631 57.885 56.287 -0.055 0.000 0.940 190 K CB -0.449 32.019 32.500 -0.053 0.000 0.729 190 K HN 0.477 nan 8.250 nan 0.000 0.451 191 E N -0.079 119.938 120.200 -0.306 0.000 2.333 191 E HA -0.111 4.722 4.350 0.804 0.000 0.198 191 E C 0.497 176.771 176.600 -0.544 0.000 1.007 191 E CA 0.818 56.930 56.400 -0.481 0.000 0.845 191 E CB -0.052 29.218 29.700 -0.718 0.000 0.766 191 E HN 0.410 nan 8.360 nan 0.000 0.507 192 F N -0.836 119.086 119.950 -0.048 0.000 2.653 192 F HA 0.317 5.328 4.527 0.808 0.000 0.304 192 F C 1.383 177.181 175.800 -0.003 0.000 1.092 192 F CA 0.146 58.122 58.000 -0.040 0.000 1.279 192 F CB 0.774 39.725 39.000 -0.081 0.000 1.044 192 F HN -0.060 nan 8.300 nan 0.000 0.564 193 G N 0.974 109.840 108.800 0.110 0.000 2.198 193 G HA2 -0.301 4.142 3.960 0.804 0.000 0.260 193 G HA3 -0.301 4.142 3.960 0.804 0.000 0.260 193 G C -0.054 174.934 174.900 0.146 0.000 1.025 193 G CA 0.186 45.345 45.100 0.099 0.000 0.769 193 G HN 0.311 nan 8.290 nan 0.000 0.507 194 D N 0.526 121.034 120.400 0.179 0.000 2.472 194 D HA 0.220 5.342 4.640 0.804 0.000 0.248 194 D C -0.263 176.174 176.300 0.229 0.000 1.174 194 D CA -1.007 53.132 54.000 0.230 0.000 0.883 194 D CB 1.121 42.029 40.800 0.180 0.000 1.149 194 D HN 0.252 nan 8.370 nan 0.000 0.488 195 P HA -0.060 nan 4.420 nan 0.000 0.257 195 P C 1.119 178.589 177.300 0.283 0.000 1.281 195 P CA -0.123 63.118 63.100 0.236 0.000 0.826 195 P CB 0.075 31.892 31.700 0.195 0.000 1.237 196 Y N 3.462 123.870 120.300 0.179 0.000 2.030 196 Y HA -0.201 4.825 4.550 0.794 0.000 0.272 196 Y C -0.766 175.258 175.900 0.207 0.000 1.185 196 Y CA 2.235 60.427 58.100 0.155 0.000 1.120 196 Y CB -2.116 36.399 38.460 0.093 0.000 0.955 196 Y HN 0.076 nan 8.280 nan 0.000 0.495 197 P HA -0.136 nan 4.420 nan 0.000 0.215 197 P C 1.280 178.749 177.300 0.281 0.000 1.157 197 P CA 2.340 65.643 63.100 0.338 0.000 0.868 197 P CB -0.033 31.855 31.700 0.314 0.000 0.788 198 D N -0.802 119.702 120.400 0.174 0.000 2.117 198 D HA -0.160 4.962 4.640 0.804 0.000 0.197 198 D C 2.076 178.394 176.300 0.029 0.000 0.987 198 D CA 1.077 55.148 54.000 0.117 0.000 0.829 198 D CB -0.624 40.227 40.800 0.084 0.000 0.961 198 D HN 0.333 nan 8.370 nan 0.000 0.460 199 Q N -0.200 119.557 119.800 -0.071 0.000 2.124 199 Q HA -0.112 4.711 4.340 0.804 0.000 0.202 199 Q C 2.233 177.970 176.000 -0.440 0.000 0.977 199 Q CA 0.513 56.089 55.803 -0.377 0.000 0.850 199 Q CB -0.134 28.395 28.738 -0.349 0.000 0.901 199 Q HN 0.217 nan 8.270 nan 0.000 0.429 200 L N 0.520 121.459 121.223 -0.472 0.000 2.017 200 L HA -0.178 4.645 4.340 0.804 0.000 0.208 200 L C 2.237 178.841 176.870 -0.442 0.000 1.073 200 L CA 1.877 56.286 54.840 -0.719 0.000 0.745 200 L CB -0.700 40.747 42.059 -1.021 0.000 0.894 200 L HN 0.239 nan 8.230 nan 0.000 0.432 201 H N -0.892 118.029 119.070 -0.247 0.000 2.352 201 H HA -0.188 4.850 4.556 0.804 0.000 0.299 201 H C 2.094 177.394 175.328 -0.046 0.000 1.097 201 H CA 1.817 57.796 56.048 -0.114 0.000 1.311 201 H CB 0.133 29.865 29.762 -0.049 0.000 1.377 201 H HN 0.422 nan 8.280 nan 0.000 0.504 202 E N 0.589 120.832 120.200 0.071 0.000 2.107 202 E HA -0.104 4.729 4.350 0.804 0.000 0.191 202 E C 2.539 179.223 176.600 0.140 0.000 0.982 202 E CA 1.000 57.477 56.400 0.127 0.000 0.809 202 E CB -0.114 29.709 29.700 0.205 0.000 0.756 202 E HN 0.125 nan 8.360 nan 0.000 0.459 203 S N -0.821 114.931 115.700 0.086 0.000 2.368 203 S HA -0.113 4.839 4.470 0.804 0.000 0.225 203 S C 1.983 176.569 174.600 -0.023 0.000 1.030 203 S CA 1.300 59.604 58.200 0.173 0.000 0.999 203 S CB -0.454 62.906 63.200 0.267 0.000 0.844 203 S HN 0.439 nan 8.310 nan 0.000 0.459 204 A N 1.419 124.162 122.820 -0.128 0.000 1.873 204 A HA -0.089 4.713 4.320 0.804 0.000 0.215 204 A C 2.061 179.426 177.584 -0.364 0.000 1.186 204 A CA 1.964 53.859 52.037 -0.237 0.000 0.616 204 A CB -0.732 18.166 19.000 -0.170 0.000 0.823 204 A HN 0.652 nan 8.150 nan 0.000 0.442 205 K N -0.112 120.181 120.400 -0.178 0.000 2.002 205 K HA -0.091 4.712 4.320 0.804 0.000 0.209 205 K C 1.860 178.343 176.600 -0.196 0.000 1.048 205 K CA 1.604 57.780 56.287 -0.186 0.000 0.930 205 K CB -0.437 32.093 32.500 0.050 0.000 0.714 205 K HN 0.416 nan 8.250 nan 0.000 0.438 206 L N 0.787 121.962 121.223 -0.079 0.000 2.043 206 L HA -0.216 4.607 4.340 0.804 0.000 0.212 206 L C 2.468 179.272 176.870 -0.110 0.000 1.075 206 L CA 1.364 56.175 54.840 -0.048 0.000 0.752 206 L CB -0.389 41.692 42.059 0.038 0.000 0.891 206 L HN 0.289 nan 8.230 nan 0.000 0.432 207 I N -0.689 119.781 120.570 -0.166 0.000 2.286 207 I HA -0.203 4.450 4.170 0.804 0.000 0.245 207 I C 2.780 178.733 176.117 -0.274 0.000 1.104 207 I CA 0.922 62.110 61.300 -0.187 0.000 1.397 207 I CB -0.440 37.435 38.000 -0.209 0.000 1.072 207 I HN 0.170 nan 8.210 nan 0.000 0.417 208 A N 0.883 123.433 122.820 -0.451 0.000 1.858 208 A HA -0.214 4.588 4.320 0.804 0.000 0.216 208 A C 2.194 179.584 177.584 -0.324 0.000 1.190 208 A CA 1.681 53.396 52.037 -0.538 0.000 0.617 208 A CB -0.621 17.660 19.000 -1.197 0.000 0.827 208 A HN 0.438 nan 8.150 nan 0.000 0.443 209 E N -0.654 119.395 120.200 -0.251 0.000 2.204 209 E HA -0.083 4.750 4.350 0.804 0.000 0.194 209 E C 2.037 178.568 176.600 -0.116 0.000 0.989 209 E CA 0.632 56.952 56.400 -0.134 0.000 0.824 209 E CB -0.311 29.342 29.700 -0.078 0.000 0.756 209 E HN 0.619 nan 8.360 nan 0.000 0.477 210 G N 1.329 110.055 108.800 -0.123 0.000 2.408 210 G HA2 -0.171 4.272 3.960 0.804 0.000 0.217 210 G HA3 -0.171 4.272 3.960 0.804 0.000 0.217 210 G C 1.576 176.411 174.900 -0.109 0.000 1.150 210 G CA 0.629 45.674 45.100 -0.092 0.000 0.776 210 G HN 0.323 nan 8.290 nan 0.000 0.542 211 A N -0.193 122.533 122.820 -0.156 0.000 2.251 211 A HA 0.469 5.272 4.320 0.804 0.000 0.209 211 A C 1.929 179.387 177.584 -0.209 0.000 1.187 211 A CA 1.211 53.137 52.037 -0.185 0.000 0.823 211 A CB -0.494 18.359 19.000 -0.245 0.000 0.846 211 A HN 1.582 nan 8.150 nan 0.000 0.486 212 G N -0.934 107.762 108.800 -0.175 0.000 2.221 212 G HA2 -0.173 4.269 3.960 0.804 0.000 0.265 212 G HA3 -0.173 4.269 3.960 0.804 0.000 0.265 212 G C -0.002 174.782 174.900 -0.193 0.000 1.041 212 G CA 0.300 45.312 45.100 -0.148 0.000 0.807 212 G HN 0.802 nan 8.290 nan 0.000 0.502 213 V N 0.968 120.728 119.914 -0.255 0.000 2.394 213 V HA 0.532 5.134 4.120 0.804 0.000 0.282 213 V C 1.400 177.446 176.094 -0.079 0.000 1.031 213 V CA 0.405 62.537 62.300 -0.279 0.000 0.881 213 V CB 1.537 33.071 31.823 -0.481 0.000 0.982 213 V HN 0.701 nan 8.190 nan 0.000 0.451 214 S N 2.851 118.547 115.700 -0.008 0.000 2.456 214 S HA 0.151 5.103 4.470 0.804 0.000 0.224 214 S C 0.526 175.193 174.600 0.112 0.000 1.035 214 S CA -0.132 58.114 58.200 0.076 0.000 0.940 214 S CB 0.138 63.356 63.200 0.031 0.000 0.799 214 S HN 0.679 nan 8.310 nan 0.000 0.508 215 E N 2.194 122.432 120.200 0.063 0.000 2.001 215 E HA 0.435 5.267 4.350 0.804 0.000 0.279 215 E C -0.897 175.703 176.600 -0.000 0.000 1.045 215 E CA -0.391 56.005 56.400 -0.006 0.000 0.833 215 E CB 0.318 30.020 29.700 0.003 0.000 1.077 215 E HN 0.753 nan 8.360 nan 0.000 0.397 216 Y N 0.003 120.216 120.300 -0.144 0.000 2.638 216 Y HA 0.799 5.833 4.550 0.805 0.000 0.335 216 Y C -1.459 174.353 175.900 -0.146 0.000 1.155 216 Y CA -1.344 56.653 58.100 -0.172 0.000 1.046 216 Y CB 1.051 39.413 38.460 -0.163 0.000 1.303 216 Y HN 0.344 nan 8.280 nan 0.000 0.460 217 A N 1.046 123.834 122.820 -0.054 0.000 2.566 217 A HA 0.808 5.611 4.320 0.804 0.000 0.292 217 A C -2.060 175.472 177.584 -0.086 0.000 1.112 217 A CA -0.879 51.085 52.037 -0.121 0.000 0.707 217 A CB 1.652 20.584 19.000 -0.113 0.000 1.302 217 A HN 0.849 nan 8.150 nan 0.000 0.409 218 V N 0.770 120.586 119.914 -0.163 0.000 2.417 218 V HA 0.759 5.361 4.120 0.804 0.000 0.291 218 V C 0.671 176.541 176.094 -0.373 0.000 1.024 218 V CA 0.390 62.474 62.300 -0.361 0.000 0.861 218 V CB 1.288 32.730 31.823 -0.637 0.000 0.985 218 V HN 1.397 nan 8.190 nan 0.000 0.436 219 G N 2.860 111.379 108.800 -0.469 0.000 2.733 219 G HA2 0.720 5.163 3.960 0.804 0.000 0.288 219 G HA3 0.720 5.163 3.960 0.804 0.000 0.288 219 G C -2.148 172.406 174.900 -0.576 0.000 1.373 219 G CA -0.671 44.213 45.100 -0.359 0.000 0.895 219 G HN 0.553 nan 8.290 nan 0.000 0.479 220 W N -0.564 120.753 121.300 0.029 0.000 2.820 220 W HA 0.687 5.823 4.660 0.793 0.000 0.350 220 W C 0.093 176.678 176.519 0.109 0.000 1.116 220 W CA -0.577 56.807 57.345 0.065 0.000 1.146 220 W CB 1.927 31.440 29.460 0.088 0.000 1.433 220 W HN 0.779 nan 8.180 nan 0.000 0.561 221 Q N -1.079 118.972 119.800 0.417 0.000 2.575 221 Q HA 0.564 5.386 4.340 0.804 0.000 0.290 221 Q C -0.342 175.820 176.000 0.270 0.000 0.963 221 Q CA -0.872 55.100 55.803 0.281 0.000 0.783 221 Q CB 1.744 30.620 28.738 0.229 0.000 1.467 221 Q HN 0.465 nan 8.270 nan 0.000 0.402 222 S N -1.190 114.590 115.700 0.133 0.000 3.586 222 S HA -0.244 4.709 4.470 0.804 0.000 0.309 222 S C -0.077 174.498 174.600 -0.043 0.000 1.195 222 S CA 1.420 59.656 58.200 0.060 0.000 0.895 222 S CB -2.129 61.148 63.200 0.128 0.000 0.983 222 S HN 0.795 nan 8.310 nan 0.000 0.563 223 E N 1.027 121.154 120.200 -0.121 0.000 2.437 223 E HA 0.432 5.265 4.350 0.804 0.000 0.263 223 E C 0.890 176.953 176.600 -0.895 0.000 1.030 223 E CA 0.035 56.108 56.400 -0.543 0.000 0.934 223 E CB 0.263 29.663 29.700 -0.500 0.000 0.943 223 E HN 0.388 nan 8.360 nan 0.000 0.444 224 G N 1.252 109.032 108.800 -1.701 0.000 2.580 224 G HA2 0.079 4.521 3.960 0.804 0.000 0.278 224 G HA3 0.079 4.521 3.960 0.804 0.000 0.278 224 G C -0.483 173.943 174.900 -0.790 0.000 1.212 224 G CA -0.763 43.789 45.100 -0.913 0.000 0.939 224 G HN 0.592 nan 8.290 nan 0.000 0.513 225 N N 0.062 118.575 118.700 -0.312 0.000 2.678 225 N HA 0.384 5.607 4.740 0.804 0.000 0.231 225 N C 0.056 175.553 175.510 -0.021 0.000 1.038 225 N CA -0.328 52.617 53.050 -0.174 0.000 0.932 225 N CB 0.531 38.963 38.487 -0.091 0.000 1.176 225 N HN 0.672 nan 8.380 nan 0.000 0.511 226 T N -0.441 114.152 114.554 0.064 0.000 2.864 226 T HA 0.542 5.374 4.350 0.804 0.000 0.289 226 T C -1.886 172.907 174.700 0.156 0.000 1.082 226 T CA -1.233 60.973 62.100 0.176 0.000 1.009 226 T CB 1.637 70.712 68.868 0.345 0.000 1.234 226 T HN 0.155 nan 8.240 nan 0.000 0.526 227 P HA 0.202 nan 4.420 nan 0.000 0.241 227 P C -0.643 176.724 177.300 0.112 0.000 1.191 227 P CA 0.298 63.455 63.100 0.095 0.000 0.771 227 P CB 0.052 31.791 31.700 0.065 0.000 0.929 228 D N 1.765 122.263 120.400 0.163 0.000 2.217 228 D HA 0.274 5.397 4.640 0.804 0.000 0.248 228 D C -2.271 174.171 176.300 0.236 0.000 1.008 228 D CA -1.842 52.239 54.000 0.134 0.000 0.914 228 D CB 0.976 41.809 40.800 0.055 0.000 1.182 228 D HN 0.136 nan 8.370 nan 0.000 0.451 229 P HA 0.197 nan 4.420 nan 0.000 0.275 229 P C -0.921 176.508 177.300 0.214 0.000 1.228 229 P CA -0.354 62.866 63.100 0.199 0.000 0.786 229 P CB 0.683 32.438 31.700 0.092 0.000 0.927 230 W N 1.182 122.459 121.300 -0.039 0.000 2.719 230 W HA 0.429 5.569 4.660 0.800 0.000 0.352 230 W C 0.090 176.532 176.519 -0.130 0.000 1.085 230 W CA -0.795 56.505 57.345 -0.075 0.000 1.187 230 W CB 0.622 30.049 29.460 -0.056 0.000 1.417 230 W HN 0.168 nan 8.180 nan 0.000 0.557 231 L N 2.809 123.998 121.223 -0.057 0.000 2.601 231 L HA 0.253 5.076 4.340 0.804 0.000 0.277 231 L C 0.874 177.613 176.870 -0.218 0.000 1.219 231 L CA 0.677 55.279 54.840 -0.397 0.000 0.915 231 L CB -0.776 40.579 42.059 -1.174 0.000 1.160 231 L HN 0.585 nan 8.230 nan 0.000 0.494 232 G N 4.114 112.903 108.800 -0.019 0.000 2.816 232 G HA2 0.712 5.154 3.960 0.804 0.000 0.288 232 G HA3 0.712 5.154 3.960 0.804 0.000 0.288 232 G C -2.757 172.379 174.900 0.393 0.000 1.334 232 G CA -0.864 44.373 45.100 0.229 0.000 0.978 232 G HN 0.429 nan 8.290 nan 0.000 0.493 233 P HA 0.245 nan 4.420 nan 0.000 0.277 233 P C -0.961 176.501 177.300 0.271 0.000 1.240 233 P CA -0.220 63.020 63.100 0.234 0.000 0.798 233 P CB 1.692 33.487 31.700 0.158 0.000 0.979 234 D N -0.018 120.498 120.400 0.193 0.000 2.341 234 D HA 0.051 5.173 4.640 0.804 0.000 0.245 234 D C 1.524 177.902 176.300 0.130 0.000 1.106 234 D CA -0.607 53.499 54.000 0.176 0.000 0.905 234 D CB 0.932 41.798 40.800 0.112 0.000 1.202 234 D HN 0.135 nan 8.370 nan 0.000 0.426 235 V N 1.196 121.188 119.914 0.130 0.000 2.380 235 V HA -0.321 4.281 4.120 0.804 0.000 0.251 235 V C 1.874 178.025 176.094 0.095 0.000 1.063 235 V CA 1.680 64.059 62.300 0.131 0.000 1.055 235 V CB -1.191 30.742 31.823 0.183 0.000 0.657 235 V HN 0.636 nan 8.190 nan 0.000 0.455 236 Q N 0.370 120.193 119.800 0.038 0.000 2.050 236 Q HA -0.180 4.642 4.340 0.804 0.000 0.202 236 Q C 2.228 178.221 176.000 -0.013 0.000 0.980 236 Q CA 2.028 57.818 55.803 -0.022 0.000 0.840 236 Q CB -0.301 28.406 28.738 -0.050 0.000 0.898 236 Q HN 0.718 nan 8.270 nan 0.000 0.424 237 D N 0.495 120.907 120.400 0.020 0.000 2.149 237 D HA -0.126 4.996 4.640 0.804 0.000 0.201 237 D C 1.931 178.260 176.300 0.049 0.000 0.972 237 D CA 0.614 54.633 54.000 0.031 0.000 0.835 237 D CB -0.121 40.708 40.800 0.047 0.000 0.966 237 D HN 0.104 nan 8.370 nan 0.000 0.476 238 L N 1.254 122.516 121.223 0.064 0.000 2.042 238 L HA -0.148 4.674 4.340 0.804 0.000 0.210 238 L C 2.162 179.081 176.870 0.081 0.000 1.076 238 L CA 1.701 56.588 54.840 0.078 0.000 0.749 238 L CB -0.895 41.209 42.059 0.075 0.000 0.893 238 L HN -0.073 nan 8.230 nan 0.000 0.432 239 T N -0.524 114.035 114.554 0.008 0.000 2.708 239 T HA -0.159 4.674 4.350 0.804 0.000 0.266 239 T C 2.044 176.700 174.700 -0.075 0.000 1.037 239 T CA 1.336 63.324 62.100 -0.186 0.000 1.146 239 T CB -0.217 68.426 68.868 -0.375 0.000 0.865 239 T HN 0.312 nan 8.240 nan 0.000 0.435 240 R N 1.025 121.516 120.500 -0.015 0.000 2.073 240 R HA -0.086 4.736 4.340 0.804 0.000 0.234 240 R C 2.199 178.609 176.300 0.182 0.000 1.134 240 R CA 1.526 57.670 56.100 0.074 0.000 0.952 240 R CB -0.508 29.811 30.300 0.032 0.000 0.850 240 R HN 0.441 nan 8.270 nan 0.000 0.433 241 D N 0.764 121.248 120.400 0.140 0.000 2.144 241 D HA -0.133 4.990 4.640 0.804 0.000 0.199 241 D C 2.056 178.474 176.300 0.197 0.000 0.984 241 D CA 0.928 55.014 54.000 0.144 0.000 0.834 241 D CB -0.098 40.765 40.800 0.105 0.000 0.955 241 D HN 0.204 nan 8.370 nan 0.000 0.465 242 L N -0.298 121.090 121.223 0.276 0.000 2.109 242 L HA -0.110 4.713 4.340 0.804 0.000 0.207 242 L C 2.363 179.550 176.870 0.529 0.000 1.086 242 L CA 0.532 55.612 54.840 0.399 0.000 0.760 242 L CB -0.323 42.006 42.059 0.450 0.000 0.910 242 L HN -0.047 nan 8.230 nan 0.000 0.437 243 F N 1.281 121.500 119.950 0.448 0.000 2.102 243 F HA -0.220 4.789 4.527 0.804 0.000 0.298 243 F C 2.386 178.289 175.800 0.172 0.000 1.105 243 F CA 1.699 59.932 58.000 0.389 0.000 1.239 243 F CB -0.151 39.026 39.000 0.296 0.000 0.991 243 F HN 0.028 nan 8.300 nan 0.000 0.474 244 E N -0.354 119.943 120.200 0.162 0.000 2.160 244 E HA -0.277 4.555 4.350 0.804 0.000 0.195 244 E C 2.089 178.637 176.600 -0.087 0.000 0.991 244 E CA 1.631 58.039 56.400 0.012 0.000 0.810 244 E CB -0.222 29.540 29.700 0.104 0.000 0.742 244 E HN 0.636 nan 8.360 nan 0.000 0.466 245 Q N -0.558 119.224 119.800 -0.031 0.000 2.331 245 Q HA 0.024 4.847 4.340 0.804 0.000 0.203 245 Q C 1.196 177.097 176.000 -0.164 0.000 0.944 245 Q CA 0.658 56.427 55.803 -0.056 0.000 0.892 245 Q CB 0.530 29.283 28.738 0.025 0.000 0.983 245 Q HN -0.009 nan 8.270 nan 0.000 0.482 246 K N -1.541 118.677 120.400 -0.303 0.000 2.585 246 K HA 0.138 4.940 4.320 0.804 0.000 0.210 246 K C 0.340 176.536 176.600 -0.672 0.000 1.294 246 K CA 0.585 56.543 56.287 -0.548 0.000 1.025 246 K CB 1.723 33.681 32.500 -0.902 0.000 1.076 246 K HN 0.200 nan 8.250 nan 0.000 0.613 247 G N 2.606 110.998 108.800 -0.681 0.000 2.323 247 G HA2 -0.313 4.130 3.960 0.804 0.000 0.292 247 G HA3 -0.313 4.130 3.960 0.804 0.000 0.292 247 G C -0.167 174.559 174.900 -0.290 0.000 1.040 247 G CA 0.222 44.854 45.100 -0.780 0.000 0.942 247 G HN 0.253 nan 8.290 nan 0.000 0.506 248 Y N -0.657 119.645 120.300 0.004 0.000 2.702 248 Y HA 0.135 5.169 4.550 0.806 0.000 0.336 248 Y C 1.961 177.981 175.900 0.201 0.000 1.235 248 Y CA 0.891 58.987 58.100 -0.006 0.000 1.492 248 Y CB 0.528 38.782 38.460 -0.344 0.000 1.308 248 Y HN 0.372 nan 8.280 nan 0.000 0.589 249 Q N 1.784 121.726 119.800 0.236 0.000 2.392 249 Q HA 0.340 5.162 4.340 0.804 0.000 0.203 249 Q C -0.166 175.973 176.000 0.231 0.000 0.917 249 Q CA 0.339 56.283 55.803 0.235 0.000 0.939 249 Q CB 0.526 29.347 28.738 0.138 0.000 1.063 249 Q HN 0.666 nan 8.270 nan 0.000 0.516 250 A N 0.362 123.273 122.820 0.151 0.000 2.574 250 A HA 0.679 5.481 4.320 0.804 0.000 0.297 250 A C -1.789 175.743 177.584 -0.086 0.000 1.062 250 A CA -0.565 51.574 52.037 0.169 0.000 0.686 250 A CB 1.041 20.116 19.000 0.125 0.000 1.285 250 A HN 0.122 nan 8.150 nan 0.000 0.403 251 F N 0.922 120.933 119.950 0.103 0.000 2.518 251 F HA 0.564 5.573 4.527 0.803 0.000 0.323 251 F C -0.143 175.591 175.800 -0.109 0.000 1.129 251 F CA -0.611 57.335 58.000 -0.089 0.000 0.920 251 F CB 2.572 41.526 39.000 -0.076 0.000 1.160 251 F HN 0.320 nan 8.300 nan 0.000 0.440 252 V N 4.258 124.090 119.914 -0.138 0.000 2.357 252 V HA 0.320 4.923 4.120 0.804 0.000 0.284 252 V C -1.000 174.958 176.094 -0.227 0.000 1.018 252 V CA -0.978 61.278 62.300 -0.075 0.000 0.841 252 V CB 0.896 32.701 31.823 -0.031 0.000 0.991 252 V HN 0.482 nan 8.190 nan 0.000 0.437 253 Y N 3.494 123.742 120.300 -0.087 0.000 2.341 253 Y HA 0.539 5.570 4.550 0.802 0.000 0.340 253 Y C 0.209 176.049 175.900 -0.101 0.000 0.997 253 Y CA -0.802 57.253 58.100 -0.075 0.000 1.149 253 Y CB 1.682 40.106 38.460 -0.059 0.000 1.171 253 Y HN 0.343 nan 8.280 nan 0.000 0.494 254 V N 6.426 126.287 119.914 -0.089 0.000 2.266 254 V HA 0.274 4.876 4.120 0.804 0.000 0.271 254 V C -2.397 173.499 176.094 -0.330 0.000 1.032 254 V CA -1.934 60.152 62.300 -0.358 0.000 0.806 254 V CB 1.273 32.766 31.823 -0.550 0.000 1.052 254 V HN 0.570 nan 8.190 nan 0.000 0.449 255 P HA 0.114 nan 4.420 nan 0.000 0.220 255 P C 1.088 178.441 177.300 0.089 0.000 1.806 255 P CA 0.249 63.427 63.100 0.129 0.000 0.976 255 P CB 0.867 32.777 31.700 0.350 0.000 1.952 256 V N 2.059 121.835 119.914 -0.231 0.000 2.546 256 V HA -0.203 4.399 4.120 0.804 0.000 0.254 256 V C 2.119 178.371 176.094 0.262 0.000 1.076 256 V CA 2.800 65.020 62.300 -0.133 0.000 1.087 256 V CB -1.112 30.544 31.823 -0.278 0.000 0.674 256 V HN 0.442 nan 8.190 nan 0.000 0.470 257 G N -1.242 107.625 108.800 0.112 0.000 2.471 257 G HA2 -0.068 4.374 3.960 0.804 0.000 0.219 257 G HA3 -0.068 4.374 3.960 0.804 0.000 0.219 257 G C 0.397 175.179 174.900 -0.197 0.000 1.125 257 G CA 0.190 45.283 45.100 -0.010 0.000 0.775 257 G HN 0.519 nan 8.290 nan 0.000 0.548 258 F N -0.969 119.131 119.950 0.249 0.000 2.470 258 F HA 0.438 5.456 4.527 0.819 0.000 0.329 258 F C 0.977 176.919 175.800 0.237 0.000 1.072 258 F CA -1.045 57.091 58.000 0.227 0.000 0.989 258 F CB 2.104 41.216 39.000 0.186 0.000 1.193 258 F HN -0.115 nan 8.300 nan 0.000 0.481 259 V N -1.368 118.734 119.914 0.313 0.000 3.605 259 V HA 0.709 5.312 4.120 0.804 0.000 0.284 259 V C 0.326 176.362 176.094 -0.097 0.000 1.386 259 V CA 0.435 62.776 62.300 0.067 0.000 1.053 259 V CB -0.321 31.558 31.823 0.093 0.000 0.857 259 V HN 0.739 nan 8.190 nan 0.000 0.436 260 A N -0.304 122.464 122.820 -0.087 0.000 2.530 260 A HA 0.738 5.541 4.320 0.804 0.000 0.288 260 A C -1.167 176.303 177.584 -0.190 0.000 1.172 260 A CA -0.397 51.489 52.037 -0.251 0.000 0.733 260 A CB 1.106 19.774 19.000 -0.554 0.000 1.320 260 A HN 0.102 nan 8.150 nan 0.000 0.419 261 D N 1.767 122.091 120.400 -0.126 0.000 2.688 261 D HA 0.269 5.391 4.640 0.804 0.000 0.228 261 D C -0.069 176.299 176.300 0.113 0.000 1.116 261 D CA 0.576 54.581 54.000 0.009 0.000 1.023 261 D CB -0.526 40.300 40.800 0.043 0.000 1.100 261 D HN 0.387 nan 8.370 nan 0.000 0.487 262 H N 0.109 119.213 119.070 0.055 0.000 2.580 262 H HA 0.155 5.190 4.556 0.800 0.000 0.324 262 H C 1.216 176.555 175.328 0.020 0.000 1.436 262 H CA -0.884 55.199 56.048 0.058 0.000 1.464 262 H CB 0.463 30.280 29.762 0.091 0.000 1.752 262 H HN 0.026 nan 8.280 nan 0.000 0.726 263 L N 0.866 122.190 121.223 0.168 0.000 2.042 263 L HA -0.161 4.662 4.340 0.804 0.000 0.210 263 L C 1.692 178.543 176.870 -0.033 0.000 1.076 263 L CA 1.744 56.596 54.840 0.020 0.000 0.749 263 L CB -0.507 41.472 42.059 -0.134 0.000 0.893 263 L HN 0.533 nan 8.230 nan 0.000 0.432 264 E N -1.143 118.983 120.200 -0.123 0.000 2.110 264 E HA -0.168 4.665 4.350 0.804 0.000 0.193 264 E C 2.133 178.538 176.600 -0.326 0.000 0.988 264 E CA 1.501 57.719 56.400 -0.304 0.000 0.804 264 E CB -0.289 28.993 29.700 -0.695 0.000 0.745 264 E HN 0.396 nan 8.360 nan 0.000 0.458 265 V N 0.166 119.916 119.914 -0.274 0.000 2.374 265 V HA -0.096 4.507 4.120 0.804 0.000 0.241 265 V C 2.112 178.196 176.094 -0.016 0.000 1.034 265 V CA 0.960 63.178 62.300 -0.136 0.000 1.037 265 V CB -0.363 31.428 31.823 -0.053 0.000 0.682 265 V HN 0.213 nan 8.190 nan 0.000 0.463 266 L N -1.380 119.860 121.223 0.028 0.000 2.131 266 L HA -0.196 4.626 4.340 0.804 0.000 0.210 266 L C 2.317 179.226 176.870 0.066 0.000 1.092 266 L CA 2.017 56.893 54.840 0.059 0.000 0.759 266 L CB -0.434 41.675 42.059 0.084 0.000 0.903 266 L HN 0.448 nan 8.230 nan 0.000 0.435 267 Y N 0.277 120.543 120.300 -0.057 0.000 2.331 267 Y HA -0.058 4.974 4.550 0.803 0.000 0.282 267 Y C 2.242 178.124 175.900 -0.029 0.000 1.140 267 Y CA 0.751 58.826 58.100 -0.042 0.000 1.198 267 Y CB 0.030 38.428 38.460 -0.104 0.000 1.159 267 Y HN 0.025 nan 8.280 nan 0.000 0.512 268 D N 0.233 120.686 120.400 0.089 0.000 2.265 268 D HA -0.171 4.952 4.640 0.804 0.000 0.208 268 D C 1.151 177.364 176.300 -0.144 0.000 0.977 268 D CA 1.188 55.174 54.000 -0.023 0.000 0.871 268 D CB -0.024 40.781 40.800 0.008 0.000 0.925 268 D HN 0.443 nan 8.370 nan 0.000 0.485 269 N N 0.085 118.701 118.700 -0.140 0.000 2.523 269 N HA -0.054 5.168 4.740 0.804 0.000 0.209 269 N C 1.116 176.477 175.510 -0.247 0.000 1.039 269 N CA 0.354 53.308 53.050 -0.160 0.000 1.002 269 N CB -0.131 38.346 38.487 -0.016 0.000 1.270 269 N HN -0.032 nan 8.380 nan 0.000 0.481 270 D N 0.110 120.422 120.400 -0.146 0.000 2.265 270 D HA -0.146 4.976 4.640 0.804 0.000 0.208 270 D C 1.326 177.368 176.300 -0.431 0.000 0.977 270 D CA 0.973 54.799 54.000 -0.289 0.000 0.871 270 D CB 0.067 40.827 40.800 -0.066 0.000 0.925 270 D HN 0.360 nan 8.370 nan 0.000 0.485 271 Y N 0.815 120.801 120.300 -0.522 0.000 2.439 271 Y HA 0.134 5.166 4.550 0.803 0.000 0.281 271 Y C 1.985 177.548 175.900 -0.562 0.000 1.145 271 Y CA 0.681 58.433 58.100 -0.580 0.000 1.252 271 Y CB -0.002 37.985 38.460 -0.788 0.000 1.271 271 Y HN -0.218 nan 8.280 nan 0.000 0.516 272 E N -0.536 119.180 120.200 -0.807 0.000 2.110 272 E HA -0.209 4.624 4.350 0.804 0.000 0.193 272 E C 2.148 178.418 176.600 -0.549 0.000 0.988 272 E CA 1.517 57.502 56.400 -0.692 0.000 0.804 272 E CB -0.319 29.165 29.700 -0.359 0.000 0.745 272 E HN 0.434 nan 8.360 nan 0.000 0.458 273 C N 0.705 119.692 119.300 -0.522 0.000 2.467 273 C HA 0.000 4.943 4.460 0.804 0.000 0.279 273 C C 2.505 177.185 174.990 -0.517 0.000 1.347 273 C CA 0.200 58.920 59.018 -0.497 0.000 1.748 273 C CB -0.445 26.866 27.740 -0.716 0.000 1.977 273 C HN 0.361 nan 8.230 nan 0.000 0.501 274 K N 0.797 120.734 120.400 -0.770 0.000 2.217 274 K HA -0.062 4.741 4.320 0.804 0.000 0.202 274 K C 1.798 178.101 176.600 -0.496 0.000 1.051 274 K CA 0.865 56.710 56.287 -0.737 0.000 0.952 274 K CB 0.004 31.937 32.500 -0.944 0.000 0.736 274 K HN 0.279 nan 8.250 nan 0.000 0.453 275 V N 0.638 120.203 119.914 -0.581 0.000 2.343 275 V HA -0.246 4.356 4.120 0.804 0.000 0.247 275 V C 2.206 178.097 176.094 -0.339 0.000 1.051 275 V CA 1.584 63.591 62.300 -0.488 0.000 1.036 275 V CB -0.125 31.333 31.823 -0.608 0.000 0.654 275 V HN 0.156 nan 8.190 nan 0.000 0.451 276 V N 0.701 120.419 119.914 -0.326 0.000 2.307 276 V HA -0.246 4.357 4.120 0.804 0.000 0.245 276 V C 2.776 178.710 176.094 -0.267 0.000 1.045 276 V CA 2.511 64.651 62.300 -0.267 0.000 1.024 276 V CB -1.257 30.418 31.823 -0.247 0.000 0.651 276 V HN 0.827 nan 8.190 nan 0.000 0.449 277 T N -2.023 112.397 114.554 -0.224 0.000 2.746 277 T HA -0.233 4.600 4.350 0.804 0.000 0.267 277 T C 1.598 176.206 174.700 -0.152 0.000 1.039 277 T CA 1.651 63.664 62.100 -0.145 0.000 1.142 277 T CB -0.507 68.394 68.868 0.055 0.000 0.866 277 T HN 0.367 nan 8.240 nan 0.000 0.444 278 D N 1.493 121.791 120.400 -0.170 0.000 2.104 278 D HA -0.077 5.046 4.640 0.804 0.000 0.194 278 D C 1.945 178.152 176.300 -0.156 0.000 0.994 278 D CA 1.359 55.270 54.000 -0.149 0.000 0.830 278 D CB -0.761 39.938 40.800 -0.167 0.000 0.959 278 D HN 0.448 nan 8.370 nan 0.000 0.452 279 D N -0.169 120.118 120.400 -0.188 0.000 2.182 279 D HA -0.107 5.015 4.640 0.804 0.000 0.201 279 D C 1.799 177.968 176.300 -0.218 0.000 0.986 279 D CA 0.768 54.661 54.000 -0.177 0.000 0.847 279 D CB 0.023 40.715 40.800 -0.179 0.000 0.942 279 D HN 0.409 nan 8.370 nan 0.000 0.467 280 I N -4.794 115.574 120.570 -0.338 0.000 3.928 280 I HA 0.413 5.066 4.170 0.804 0.000 0.335 280 I C 1.138 176.984 176.117 -0.452 0.000 1.325 280 I CA 0.245 61.185 61.300 -0.601 0.000 1.107 280 I CB 0.070 37.317 38.000 -1.255 0.000 1.014 280 I HN 0.039 nan 8.210 nan 0.000 0.400 281 G N 1.904 110.580 108.800 -0.205 0.000 2.198 281 G HA2 -0.148 4.294 3.960 0.804 0.000 0.257 281 G HA3 -0.148 4.294 3.960 0.804 0.000 0.257 281 G C 0.136 175.043 174.900 0.012 0.000 1.042 281 G CA 0.171 45.231 45.100 -0.066 0.000 0.791 281 G HN 0.959 nan 8.290 nan 0.000 0.502 282 A N -0.528 122.300 122.820 0.013 0.000 2.337 282 A HA 0.914 5.717 4.320 0.804 0.000 0.331 282 A C 0.597 178.274 177.584 0.156 0.000 1.137 282 A CA 0.389 52.527 52.037 0.168 0.000 0.807 282 A CB 1.267 20.477 19.000 0.350 0.000 1.250 282 A HN 0.961 nan 8.150 nan 0.000 0.468 283 S N -0.203 115.611 115.700 0.190 0.000 2.593 283 S HA 0.384 5.337 4.470 0.804 0.000 0.269 283 S C -0.803 173.884 174.600 0.144 0.000 1.334 283 S CA 0.164 58.422 58.200 0.097 0.000 1.015 283 S CB 0.323 63.596 63.200 0.121 0.000 0.912 283 S HN 0.606 nan 8.310 nan 0.000 0.541 284 Y N 1.731 121.906 120.300 -0.209 0.000 2.341 284 Y HA 0.560 5.592 4.550 0.803 0.000 0.338 284 Y C -1.688 174.016 175.900 -0.327 0.000 0.965 284 Y CA -0.875 57.173 58.100 -0.087 0.000 1.108 284 Y CB 0.643 39.038 38.460 -0.107 0.000 1.180 284 Y HN 0.596 nan 8.280 nan 0.000 0.458 285 Y N 5.499 125.551 120.300 -0.412 0.000 2.442 285 Y HA 0.632 5.664 4.550 0.803 0.000 0.344 285 Y C -0.389 175.264 175.900 -0.412 0.000 0.976 285 Y CA -1.110 56.798 58.100 -0.319 0.000 1.040 285 Y CB 1.826 40.194 38.460 -0.155 0.000 1.228 285 Y HN 0.474 nan 8.280 nan 0.000 0.451 286 R N 4.051 124.494 120.500 -0.095 0.000 2.810 286 R HA 0.380 5.203 4.340 0.804 0.000 0.280 286 R C -3.289 173.112 176.300 0.167 0.000 1.517 286 R CA -1.809 54.304 56.100 0.022 0.000 1.063 286 R CB 1.292 31.586 30.300 -0.010 0.000 1.275 286 R HN 0.492 nan 8.270 nan 0.000 0.464 287 P HA -0.015 nan 4.420 nan 0.000 0.270 287 P C -0.291 177.196 177.300 0.311 0.000 1.221 287 P CA -0.011 63.259 63.100 0.284 0.000 0.788 287 P CB 0.593 32.530 31.700 0.393 0.000 0.904 288 E N 1.213 121.527 120.200 0.191 0.000 2.413 288 E HA 0.025 4.858 4.350 0.804 0.000 0.263 288 E C 0.239 176.932 176.600 0.155 0.000 1.015 288 E CA 0.306 56.795 56.400 0.148 0.000 0.916 288 E CB 0.254 30.003 29.700 0.082 0.000 0.947 288 E HN 0.297 nan 8.360 nan 0.000 0.440 289 M N 3.200 122.886 119.600 0.143 0.000 2.228 289 M HA 0.126 5.088 4.480 0.804 0.000 0.326 289 M C -1.497 174.704 176.300 -0.164 0.000 1.122 289 M CA -2.399 52.953 55.300 0.087 0.000 1.161 289 M CB -0.445 32.219 32.600 0.107 0.000 1.437 289 M HN 0.105 nan 8.290 nan 0.000 0.465 290 P HA -0.132 nan 4.420 nan 0.000 0.215 290 P C 0.233 177.253 177.300 -0.466 0.000 1.153 290 P CA 1.017 63.574 63.100 -0.904 0.000 0.853 290 P CB 0.186 30.805 31.700 -1.802 0.000 0.788 291 N N -1.376 117.117 118.700 -0.345 0.000 1.156 291 N HA -0.268 4.955 4.740 0.804 0.000 0.125 291 N C 0.689 176.192 175.510 -0.011 0.000 0.726 291 N CA 2.045 55.014 53.050 -0.135 0.000 0.887 291 N CB -1.814 36.635 38.487 -0.062 0.000 1.163 291 N HN 0.197 nan 8.380 nan 0.000 0.564 292 A N 1.107 123.949 122.820 0.038 0.000 2.637 292 A HA 0.207 5.010 4.320 0.804 0.000 0.293 292 A C 0.073 177.699 177.584 0.070 0.000 1.216 292 A CA -0.183 51.910 52.037 0.092 0.000 0.956 292 A CB 0.050 19.093 19.000 0.071 0.000 1.174 292 A HN 0.342 nan 8.150 nan 0.000 0.525 293 K N 0.758 121.198 120.400 0.067 0.000 2.382 293 K HA 0.171 4.974 4.320 0.804 0.000 0.275 293 K C -1.896 174.730 176.600 0.043 0.000 1.009 293 K CA -1.477 54.843 56.287 0.056 0.000 0.970 293 K CB 0.681 33.229 32.500 0.081 0.000 0.934 293 K HN -0.033 nan 8.250 nan 0.000 0.479 294 P HA -0.243 nan 4.420 nan 0.000 0.216 294 P C 1.009 178.258 177.300 -0.085 0.000 1.150 294 P CA 1.272 64.306 63.100 -0.110 0.000 0.843 294 P CB 0.219 31.858 31.700 -0.103 0.000 0.787 295 E N -1.823 118.395 120.200 0.030 0.000 2.077 295 E HA -0.200 4.633 4.350 0.804 0.000 0.193 295 E C 1.771 178.440 176.600 0.116 0.000 0.989 295 E CA 0.816 57.273 56.400 0.095 0.000 0.800 295 E CB -0.405 29.418 29.700 0.204 0.000 0.746 295 E HN 0.129 nan 8.360 nan 0.000 0.452 296 F N 1.395 121.296 119.950 -0.082 0.000 2.128 296 F HA -0.149 4.844 4.527 0.776 0.000 0.295 296 F C 1.984 177.690 175.800 -0.156 0.000 1.100 296 F CA 0.917 58.817 58.000 -0.167 0.000 1.260 296 F CB -0.218 38.599 39.000 -0.305 0.000 1.009 296 F HN -0.002 nan 8.300 nan 0.000 0.476 297 I N 0.590 121.002 120.570 -0.264 0.000 2.264 297 I HA -0.286 4.367 4.170 0.804 0.000 0.248 297 I C 2.078 178.010 176.117 -0.308 0.000 1.111 297 I CA 1.814 62.891 61.300 -0.371 0.000 1.382 297 I CB -1.558 36.291 38.000 -0.251 0.000 1.060 297 I HN 0.213 nan 8.210 nan 0.000 0.418 298 D N 0.771 121.041 120.400 -0.216 0.000 2.178 298 D HA -0.073 5.050 4.640 0.804 0.000 0.202 298 D C 2.193 178.432 176.300 -0.102 0.000 0.974 298 D CA 1.235 55.205 54.000 -0.051 0.000 0.841 298 D CB 0.247 41.052 40.800 0.007 0.000 0.953 298 D HN 0.267 nan 8.370 nan 0.000 0.478 299 A N 0.029 122.747 122.820 -0.170 0.000 1.898 299 A HA -0.068 4.735 4.320 0.804 0.000 0.216 299 A C 2.330 179.701 177.584 -0.356 0.000 1.181 299 A CA 0.912 52.853 52.037 -0.160 0.000 0.620 299 A CB -0.728 18.252 19.000 -0.035 0.000 0.819 299 A HN 0.339 nan 8.150 nan 0.000 0.442 300 L N -0.867 119.980 121.223 -0.626 0.000 2.093 300 L HA -0.148 4.675 4.340 0.804 0.000 0.208 300 L C 3.068 179.654 176.870 -0.473 0.000 1.085 300 L CA 0.910 55.301 54.840 -0.749 0.000 0.755 300 L CB -0.587 40.921 42.059 -0.918 0.000 0.904 300 L HN 0.439 nan 8.230 nan 0.000 0.435 301 A N -0.209 122.410 122.820 -0.336 0.000 1.902 301 A HA -0.188 4.615 4.320 0.804 0.000 0.217 301 A C 2.361 179.816 177.584 -0.216 0.000 1.181 301 A CA 2.302 54.185 52.037 -0.256 0.000 0.623 301 A CB -0.845 18.086 19.000 -0.115 0.000 0.818 301 A HN 0.363 nan 8.150 nan 0.000 0.443 302 T N -0.465 113.990 114.554 -0.165 0.000 2.821 302 T HA -0.081 4.752 4.350 0.804 0.000 0.267 302 T C 1.857 176.487 174.700 -0.118 0.000 1.046 302 T CA 1.408 63.441 62.100 -0.110 0.000 1.139 302 T CB -0.312 68.518 68.868 -0.063 0.000 0.871 302 T HN 0.155 nan 8.240 nan 0.000 0.454 303 V N 1.099 120.907 119.914 -0.176 0.000 2.295 303 V HA -0.132 4.471 4.120 0.804 0.000 0.246 303 V C 2.631 178.639 176.094 -0.144 0.000 1.049 303 V CA 1.299 63.504 62.300 -0.159 0.000 1.024 303 V CB -0.598 31.049 31.823 -0.294 0.000 0.648 303 V HN 0.303 nan 8.190 nan 0.000 0.447 304 V N -0.298 119.491 119.914 -0.209 0.000 2.358 304 V HA -0.226 4.376 4.120 0.804 0.000 0.246 304 V C 2.275 178.310 176.094 -0.098 0.000 1.047 304 V CA 1.855 64.051 62.300 -0.173 0.000 1.035 304 V CB -0.444 31.204 31.823 -0.292 0.000 0.658 304 V HN 0.439 nan 8.190 nan 0.000 0.452 305 L N -0.651 120.507 121.223 -0.109 0.000 2.093 305 L HA -0.180 4.643 4.340 0.804 0.000 0.208 305 L C 2.565 179.429 176.870 -0.010 0.000 1.085 305 L CA 1.594 56.413 54.840 -0.036 0.000 0.755 305 L CB -0.579 41.450 42.059 -0.050 0.000 0.904 305 L HN 0.295 nan 8.230 nan 0.000 0.435 306 K N 0.094 120.479 120.400 -0.025 0.000 2.057 306 K HA -0.212 4.591 4.320 0.804 0.000 0.206 306 K C 2.141 178.745 176.600 0.007 0.000 1.050 306 K CA 1.085 57.368 56.287 -0.006 0.000 0.935 306 K CB -0.041 32.454 32.500 -0.008 0.000 0.715 306 K HN -0.052 nan 8.250 nan 0.000 0.439 307 K N 1.440 121.844 120.400 0.007 0.000 2.147 307 K HA -0.067 4.736 4.320 0.804 0.000 0.205 307 K C 1.443 178.062 176.600 0.033 0.000 1.049 307 K CA 1.159 57.460 56.287 0.023 0.000 0.936 307 K CB -0.038 32.478 32.500 0.026 0.000 0.722 307 K HN 0.080 nan 8.250 nan 0.000 0.446 308 L N -0.871 120.376 121.223 0.040 0.000 2.591 308 L HA 0.202 5.025 4.340 0.804 0.000 0.228 308 L C 0.960 177.852 176.870 0.037 0.000 1.133 308 L CA 0.331 55.203 54.840 0.053 0.000 0.880 308 L CB -0.180 41.935 42.059 0.094 0.000 1.033 308 L HN 0.482 nan 8.230 nan 0.000 0.450 309 G N 0.403 109.219 108.800 0.026 0.000 2.160 309 G HA2 -0.235 4.208 3.960 0.804 0.000 0.251 309 G HA3 -0.235 4.208 3.960 0.804 0.000 0.251 309 G C 0.285 175.195 174.900 0.018 0.000 1.008 309 G CA 0.036 45.147 45.100 0.019 0.000 0.724 309 G HN 0.227 nan 8.290 nan 0.000 0.514 310 R N 0.000 120.513 120.500 0.022 0.000 2.786 310 R HA 0.000 4.823 4.340 0.804 0.000 0.208 310 R CA 0.000 56.112 56.100 0.020 0.000 0.921 310 R CB 0.000 30.323 30.300 0.039 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535