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 2oog_1_E DATA FIRST_RESID 44 DATA SEQUENCE QWHTNLTNER FTTIAHRGAS GYAPEHTFQA YDKSHNELKA SYIEIDLQRT DATA SEQUENCE KDGHLVAMHD ETVNRTTNGH GKVEDYTLDE LKQLDAGSWF NKKYPKYARA DATA SEQUENCE SYKNAKVPTL DEILERYGPN ANYYIETKSP DVYPGMEEQL LASLKKHHLL DATA SEQUENCE NNNKLKNGHV MIQSFSDESL KKIHRQNKHV PLVKLVDKGE LQQFNDQRLK DATA SEQUENCE EIRSYAIGLG PDYTDLTEQN THHLKDLGFI VHPYTVNEKA DMLRLNKYGV DATA SEQUENCE DGVFTNFADK YKEVIKE 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 44 Q HA 0.000 nan 4.340 nan 0.000 0.214 44 Q C 0.000 176.188 176.000 0.314 0.000 1.003 44 Q CA 0.000 55.874 55.803 0.119 0.000 1.022 44 Q CB 0.000 28.794 28.738 0.093 0.000 1.108 45 W N 2.800 124.077 121.300 -0.038 0.000 2.478 45 W HA 0.496 5.156 4.660 0.000 0.000 0.318 45 W C -0.449 176.059 176.519 -0.017 0.000 1.062 45 W CA -0.453 56.892 57.345 0.000 0.000 1.210 45 W CB 0.950 30.398 29.460 -0.019 0.000 1.325 45 W HN 0.147 nan 8.180 nan 0.000 0.496 46 H N 2.667 121.781 119.070 0.075 0.000 2.819 46 H HA 0.157 4.713 4.556 0.000 0.000 0.303 46 H C 0.788 176.146 175.328 0.049 0.000 1.058 46 H CA 0.507 56.577 56.048 0.037 0.000 1.471 46 H CB 0.707 30.451 29.762 -0.030 0.000 1.480 46 H HN 0.285 nan 8.280 nan 0.000 0.517 47 T N 1.102 115.738 114.554 0.137 0.000 2.849 47 T HA 0.123 4.473 4.350 -0.000 0.000 0.276 47 T C 0.743 175.510 174.700 0.113 0.000 0.971 47 T CA -1.194 60.970 62.100 0.107 0.000 0.949 47 T CB 0.914 69.823 68.868 0.069 0.000 1.093 47 T HN 0.449 nan 8.240 nan 0.000 0.545 48 N N 0.507 119.278 118.700 0.118 0.000 2.395 48 N HA 0.058 4.798 4.740 -0.000 0.000 0.246 48 N C 1.142 176.735 175.510 0.138 0.000 1.246 48 N CA -0.054 53.095 53.050 0.166 0.000 0.879 48 N CB 0.492 39.104 38.487 0.207 0.000 1.098 48 N HN 0.528 nan 8.380 nan 0.000 0.444 49 L N 0.720 122.039 121.223 0.160 0.000 2.376 49 L HA -0.091 4.249 4.340 -0.000 0.000 0.219 49 L C 2.026 178.962 176.870 0.109 0.000 1.133 49 L CA 0.847 55.767 54.840 0.132 0.000 0.816 49 L CB -0.489 41.658 42.059 0.147 0.000 0.933 49 L HN 0.626 nan 8.230 nan 0.000 0.449 50 T N -3.713 110.906 114.554 0.108 0.000 3.118 50 T HA -0.025 4.325 4.350 -0.000 0.000 0.260 50 T C 0.931 175.650 174.700 0.032 0.000 1.139 50 T CA 0.428 62.554 62.100 0.043 0.000 1.085 50 T CB -0.355 68.516 68.868 0.006 0.000 0.934 50 T HN 0.331 nan 8.240 nan 0.000 0.518 51 N N 1.431 120.160 118.700 0.048 0.000 2.756 51 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 51 N C -1.183 174.342 175.510 0.026 0.000 1.062 51 N CA 0.517 53.586 53.050 0.032 0.000 0.696 51 N CB -1.431 37.070 38.487 0.022 0.000 0.946 51 N HN 0.759 nan 8.380 nan 0.000 0.548 52 E N -0.357 119.868 120.200 0.041 0.000 2.248 52 E HA 0.347 4.697 4.350 -0.000 0.000 0.267 52 E C 0.525 177.127 176.600 0.002 0.000 0.877 52 E CA -1.031 55.392 56.400 0.039 0.000 0.759 52 E CB 1.138 30.884 29.700 0.077 0.000 1.182 52 E HN 0.052 nan 8.360 nan 0.000 0.418 53 R N 1.179 121.635 120.500 -0.074 0.000 2.073 53 R HA 0.030 4.370 4.340 -0.000 0.000 0.234 53 R C 0.102 176.113 176.300 -0.482 0.000 1.134 53 R CA 1.290 57.203 56.100 -0.313 0.000 0.952 53 R CB -0.029 30.025 30.300 -0.411 0.000 0.850 53 R HN 0.387 nan 8.270 nan 0.000 0.433 54 F N -0.663 119.360 119.950 0.122 0.000 2.477 54 F HA 0.279 4.805 4.527 -0.000 0.000 0.335 54 F C 0.253 176.163 175.800 0.183 0.000 1.130 54 F CA -0.656 57.449 58.000 0.176 0.000 0.948 54 F CB 1.951 41.016 39.000 0.109 0.000 1.154 54 F HN -0.337 nan 8.300 nan 0.000 0.439 55 T N 2.032 116.816 114.554 0.382 0.000 2.795 55 T HA 0.417 4.767 4.350 -0.000 0.000 0.282 55 T C -0.298 174.522 174.700 0.200 0.000 0.980 55 T CA -0.341 61.904 62.100 0.242 0.000 1.012 55 T CB 0.537 69.528 68.868 0.204 0.000 0.936 55 T HN 0.571 nan 8.240 nan 0.000 0.457 56 T N 6.245 120.913 114.554 0.190 0.000 2.762 56 T HA 0.413 4.763 4.350 -0.000 0.000 0.303 56 T C 0.238 174.931 174.700 -0.011 0.000 0.977 56 T CA -0.348 61.833 62.100 0.135 0.000 0.961 56 T CB -0.299 68.704 68.868 0.224 0.000 0.944 56 T HN 0.476 nan 8.240 nan 0.000 0.481 57 I N 2.894 123.319 120.570 -0.240 0.000 2.281 57 I HA 0.343 4.513 4.170 -0.000 0.000 0.293 57 I C 0.922 176.934 176.117 -0.175 0.000 1.085 57 I CA -0.699 60.397 61.300 -0.340 0.000 1.257 57 I CB 0.567 37.907 38.000 -1.100 0.000 1.430 57 I HN 0.601 nan 8.210 nan 0.000 0.489 58 A N 6.282 129.075 122.820 -0.044 0.000 2.639 58 A HA -0.031 4.289 4.320 -0.000 0.000 0.295 58 A C 0.501 178.113 177.584 0.047 0.000 1.443 58 A CA -0.074 51.958 52.037 -0.009 0.000 1.117 58 A CB -0.755 18.246 19.000 0.001 0.000 1.098 58 A HN 0.761 nan 8.150 nan 0.000 0.552 59 H N 3.253 122.295 119.070 -0.047 0.000 3.184 59 H HA 0.017 4.573 4.556 -0.000 0.000 0.274 59 H C 0.445 175.723 175.328 -0.083 0.000 0.962 59 H CA 0.703 56.755 56.048 0.006 0.000 1.441 59 H CB -0.022 29.740 29.762 -0.000 0.000 1.518 59 H HN 0.866 nan 8.280 nan 0.000 0.539 60 R N 2.438 122.761 120.500 -0.295 0.000 3.758 60 R HA -0.250 4.090 4.340 -0.000 0.000 0.299 60 R C 0.902 177.053 176.300 -0.248 0.000 1.182 60 R CA 0.533 56.358 56.100 -0.457 0.000 0.809 60 R CB -2.040 27.702 30.300 -0.929 0.000 1.249 60 R HN 1.080 nan 8.270 nan 0.000 0.497 61 G N -0.570 108.254 108.800 0.040 0.000 2.508 61 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.220 61 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.220 61 G C -0.136 174.686 174.900 -0.130 0.000 1.287 61 G CA 0.036 45.154 45.100 0.029 0.000 0.916 61 G HN 0.885 nan 8.290 nan 0.000 0.574 62 A N 0.284 122.999 122.820 -0.175 0.000 3.037 62 A HA 0.607 4.927 4.320 -0.000 0.000 0.272 62 A C 1.652 178.986 177.584 -0.417 0.000 1.723 62 A CA 1.315 53.193 52.037 -0.265 0.000 1.413 62 A CB -0.785 18.129 19.000 -0.143 0.000 1.112 62 A HN 2.191 nan 8.150 nan 0.000 0.606 63 S N 0.205 115.638 115.700 -0.445 0.000 2.527 63 S HA 0.033 4.503 4.470 -0.000 0.000 0.222 63 S C 1.712 176.028 174.600 -0.474 0.000 0.985 63 S CA 0.734 58.681 58.200 -0.420 0.000 0.921 63 S CB -0.098 62.911 63.200 -0.318 0.000 0.772 63 S HN 0.688 nan 8.310 nan 0.000 0.529 64 G N 0.675 108.968 108.800 -0.845 0.000 2.402 64 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.216 64 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.216 64 G C 0.986 175.515 174.900 -0.619 0.000 1.162 64 G CA 0.677 45.105 45.100 -1.121 0.000 0.777 64 G HN 0.620 nan 8.290 nan 0.000 0.539 65 Y N 0.203 120.230 120.300 -0.455 0.000 2.458 65 Y HA 0.653 5.203 4.550 -0.000 0.000 0.254 65 Y C 1.098 176.779 175.900 -0.365 0.000 1.120 65 Y CA -0.738 57.124 58.100 -0.395 0.000 1.282 65 Y CB 0.115 38.383 38.460 -0.320 0.000 1.109 65 Y HN 0.315 nan 8.280 nan 0.000 0.526 66 A N 0.336 122.685 122.820 -0.785 0.000 2.587 66 A HA 0.653 4.973 4.320 -0.000 0.000 0.293 66 A C -2.965 173.635 177.584 -1.640 0.000 1.087 66 A CA -1.809 49.366 52.037 -1.435 0.000 0.692 66 A CB 1.178 19.709 19.000 -0.782 0.000 1.291 66 A HN -0.201 nan 8.150 nan 0.000 0.407 67 P HA 0.179 nan 4.420 nan 0.000 0.271 67 P C -0.268 176.849 177.300 -0.304 0.000 1.233 67 P CA 0.223 62.896 63.100 -0.713 0.000 0.764 67 P CB 0.234 31.701 31.700 -0.389 0.000 0.825 68 E N 3.657 123.832 120.200 -0.042 0.000 2.481 68 E HA -0.146 4.204 4.350 -0.000 0.000 0.263 68 E C -0.232 176.219 176.600 -0.249 0.000 0.992 68 E CA -0.157 56.094 56.400 -0.249 0.000 0.938 68 E CB -0.448 29.124 29.700 -0.213 0.000 0.933 68 E HN 0.453 nan 8.360 nan 0.000 0.453 69 H N -0.318 118.534 119.070 -0.363 0.000 2.756 69 H HA -0.152 4.404 4.556 -0.000 0.000 0.315 69 H C -0.426 174.670 175.328 -0.387 0.000 1.210 69 H CA 1.320 57.144 56.048 -0.373 0.000 1.150 69 H CB -2.267 27.453 29.762 -0.069 0.000 1.463 69 H HN 0.801 nan 8.280 nan 0.000 0.427 70 T N -4.434 109.833 114.554 -0.477 0.000 2.916 70 T HA 0.505 4.855 4.350 -0.000 0.000 0.292 70 T C 1.206 175.806 174.700 -0.166 0.000 1.064 70 T CA -0.952 60.979 62.100 -0.282 0.000 1.011 70 T CB 1.270 70.018 68.868 -0.200 0.000 1.152 70 T HN -0.143 nan 8.240 nan 0.000 0.510 71 F N 0.911 120.870 119.950 0.015 0.000 2.120 71 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 71 F C 2.663 178.523 175.800 0.100 0.000 1.095 71 F CA 1.300 59.408 58.000 0.179 0.000 1.249 71 F CB -1.428 37.660 39.000 0.147 0.000 0.995 71 F HN 0.613 nan 8.300 nan 0.000 0.480 72 Q N -0.143 119.761 119.800 0.173 0.000 2.061 72 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 72 Q C 2.500 178.462 176.000 -0.063 0.000 0.984 72 Q CA 2.140 57.975 55.803 0.052 0.000 0.846 72 Q CB -0.674 28.043 28.738 -0.034 0.000 0.902 72 Q HN 0.377 nan 8.270 nan 0.000 0.421 73 A N -0.600 122.078 122.820 -0.237 0.000 1.898 73 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 73 A C 1.625 179.134 177.584 -0.125 0.000 1.181 73 A CA 1.212 53.067 52.037 -0.303 0.000 0.620 73 A CB -0.683 18.022 19.000 -0.492 0.000 0.819 73 A HN 0.390 nan 8.150 nan 0.000 0.442 74 Y N 0.634 120.944 120.300 0.016 0.000 2.263 74 Y HA -0.112 4.438 4.550 -0.000 0.000 0.292 74 Y C 2.151 178.016 175.900 -0.058 0.000 1.130 74 Y CA 0.706 58.762 58.100 -0.075 0.000 1.179 74 Y CB -0.771 37.627 38.460 -0.103 0.000 0.998 74 Y HN 0.291 nan 8.280 nan 0.000 0.532 75 D N 0.136 120.714 120.400 0.297 0.000 2.123 75 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 75 D C 2.129 178.531 176.300 0.169 0.000 0.992 75 D CA 1.451 55.623 54.000 0.287 0.000 0.833 75 D CB -0.167 40.780 40.800 0.245 0.000 0.954 75 D HN 0.297 nan 8.370 nan 0.000 0.455 76 K N 0.475 120.941 120.400 0.111 0.000 2.062 76 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 76 K C 2.172 178.811 176.600 0.064 0.000 1.051 76 K CA 1.461 57.796 56.287 0.080 0.000 0.941 76 K CB 0.037 32.575 32.500 0.063 0.000 0.719 76 K HN 0.128 nan 8.250 nan 0.000 0.440 77 S N -0.495 115.233 115.700 0.048 0.000 2.368 77 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 77 S C 2.035 176.656 174.600 0.035 0.000 1.029 77 S CA 1.381 59.600 58.200 0.031 0.000 0.988 77 S CB -0.561 62.650 63.200 0.017 0.000 0.838 77 S HN 0.528 nan 8.310 nan 0.000 0.462 78 H N 1.899 120.932 119.070 -0.061 0.000 2.294 78 H HA 0.209 4.765 4.556 -0.000 0.000 0.306 78 H C 1.937 177.249 175.328 -0.027 0.000 1.065 78 H CA 2.073 58.065 56.048 -0.094 0.000 1.343 78 H CB -0.558 29.085 29.762 -0.198 0.000 1.396 78 H HN 0.554 nan 8.280 nan 0.000 0.506 79 N N -0.539 118.175 118.700 0.023 0.000 2.220 79 N HA -0.075 4.665 4.740 -0.000 0.000 0.182 79 N C 1.819 177.313 175.510 -0.027 0.000 1.023 79 N CA 0.893 53.931 53.050 -0.020 0.000 0.856 79 N CB 0.177 38.716 38.487 0.087 0.000 0.997 79 N HN 0.403 nan 8.380 nan 0.000 0.429 80 E N 0.843 121.051 120.200 0.014 0.000 2.075 80 E HA 0.044 4.394 4.350 -0.000 0.000 0.190 80 E C 1.591 178.196 176.600 0.009 0.000 0.969 80 E CA 0.503 56.913 56.400 0.017 0.000 0.815 80 E CB 0.227 29.952 29.700 0.041 0.000 0.776 80 E HN 0.260 nan 8.360 nan 0.000 0.457 81 L N 0.408 121.642 121.223 0.019 0.000 2.509 81 L HA 0.096 4.436 4.340 -0.000 0.000 0.222 81 L C 0.447 177.313 176.870 -0.007 0.000 1.123 81 L CA 0.224 55.080 54.840 0.027 0.000 0.856 81 L CB 0.072 42.169 42.059 0.063 0.000 0.985 81 L HN 0.041 nan 8.230 nan 0.000 0.456 82 K N -0.230 120.139 120.400 -0.052 0.000 3.071 82 K HA -0.181 4.139 4.320 -0.000 0.000 0.265 82 K C 0.395 176.952 176.600 -0.072 0.000 1.060 82 K CA 0.473 56.701 56.287 -0.099 0.000 0.767 82 K CB -1.887 30.563 32.500 -0.084 0.000 1.241 82 K HN 0.348 nan 8.250 nan 0.000 0.486 83 A N 0.480 123.273 122.820 -0.045 0.000 2.386 83 A HA 0.308 4.628 4.320 -0.000 0.000 0.246 83 A C 1.405 178.959 177.584 -0.049 0.000 1.089 83 A CA 0.363 52.391 52.037 -0.015 0.000 0.790 83 A CB 0.419 19.422 19.000 0.006 0.000 1.042 83 A HN 0.296 nan 8.150 nan 0.000 0.497 84 S N -1.117 114.565 115.700 -0.031 0.000 2.439 84 S HA 0.136 4.606 4.470 -0.000 0.000 0.224 84 S C -0.337 174.085 174.600 -0.297 0.000 1.029 84 S CA 0.882 59.003 58.200 -0.132 0.000 0.946 84 S CB -0.152 63.017 63.200 -0.050 0.000 0.797 84 S HN 0.592 nan 8.310 nan 0.000 0.504 85 Y N 0.267 120.514 120.300 -0.089 0.000 2.425 85 Y HA 0.518 5.068 4.550 -0.000 0.000 0.344 85 Y C -0.407 175.426 175.900 -0.111 0.000 0.969 85 Y CA -1.030 57.016 58.100 -0.090 0.000 1.052 85 Y CB 0.984 39.438 38.460 -0.010 0.000 1.215 85 Y HN -0.030 nan 8.280 nan 0.000 0.451 86 I N 3.652 124.195 120.570 -0.046 0.000 2.337 86 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 86 I C 0.015 176.172 176.117 0.067 0.000 1.046 86 I CA -0.138 61.086 61.300 -0.127 0.000 1.324 86 I CB 0.555 38.269 38.000 -0.477 0.000 1.409 86 I HN 0.499 nan 8.210 nan 0.000 0.494 87 E N 8.145 128.428 120.200 0.138 0.000 2.134 87 E HA 0.505 4.855 4.350 -0.000 0.000 0.278 87 E C -1.214 175.578 176.600 0.321 0.000 0.959 87 E CA -0.654 55.892 56.400 0.243 0.000 0.783 87 E CB 1.444 31.273 29.700 0.215 0.000 1.095 87 E HN 0.462 nan 8.360 nan 0.000 0.399 88 I N 3.583 124.324 120.570 0.284 0.000 2.498 88 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 88 I C -0.598 175.586 176.117 0.112 0.000 1.032 88 I CA -0.741 60.689 61.300 0.218 0.000 1.073 88 I CB 1.910 39.961 38.000 0.084 0.000 1.251 88 I HN 0.228 nan 8.210 nan 0.000 0.426 89 D N 7.357 127.695 120.400 -0.104 0.000 2.256 89 D HA 0.449 5.089 4.640 -0.000 0.000 0.240 89 D C -0.456 175.739 176.300 -0.174 0.000 1.062 89 D CA -0.259 53.686 54.000 -0.092 0.000 0.832 89 D CB 2.194 42.986 40.800 -0.013 0.000 1.135 89 D HN 0.263 nan 8.370 nan 0.000 0.484 90 L N 2.600 123.772 121.223 -0.084 0.000 2.292 90 L HA 0.243 4.583 4.340 -0.000 0.000 0.284 90 L C 0.615 177.401 176.870 -0.139 0.000 1.065 90 L CA -0.502 54.270 54.840 -0.114 0.000 0.806 90 L CB 0.835 42.845 42.059 -0.082 0.000 1.175 90 L HN 0.120 nan 8.230 nan 0.000 0.431 91 Q N 3.129 122.790 119.800 -0.231 0.000 2.814 91 Q HA 0.619 4.959 4.340 -0.000 0.000 0.283 91 Q C -0.972 174.663 176.000 -0.608 0.000 1.071 91 Q CA -0.869 54.684 55.803 -0.417 0.000 0.849 91 Q CB 2.587 31.227 28.738 -0.162 0.000 1.437 91 Q HN 0.457 nan 8.270 nan 0.000 0.492 92 R N 0.021 120.037 120.500 -0.805 0.000 2.604 92 R HA 0.412 4.752 4.340 -0.000 0.000 0.281 92 R C -0.535 175.668 176.300 -0.161 0.000 1.020 92 R CA -0.143 55.670 56.100 -0.477 0.000 0.899 92 R CB 1.630 31.574 30.300 -0.593 0.000 1.205 92 R HN 0.860 nan 8.270 nan 0.000 0.450 93 T N -0.411 114.123 114.554 -0.033 0.000 2.754 93 T HA 0.122 4.472 4.350 -0.000 0.000 0.286 93 T C 1.189 175.939 174.700 0.083 0.000 0.997 93 T CA -0.484 61.656 62.100 0.066 0.000 0.982 93 T CB 1.089 70.023 68.868 0.110 0.000 1.027 93 T HN 0.701 nan 8.240 nan 0.000 0.529 94 K N 0.272 120.735 120.400 0.105 0.000 2.113 94 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 94 K C 1.220 177.858 176.600 0.064 0.000 1.047 94 K CA 1.971 58.307 56.287 0.081 0.000 0.928 94 K CB -0.234 32.306 32.500 0.066 0.000 0.716 94 K HN 0.834 nan 8.250 nan 0.000 0.446 95 D N -2.121 118.331 120.400 0.086 0.000 2.368 95 D HA 0.094 4.734 4.640 -0.000 0.000 0.218 95 D C 0.771 177.065 176.300 -0.010 0.000 1.112 95 D CA 0.585 54.624 54.000 0.066 0.000 0.834 95 D CB 0.646 41.514 40.800 0.114 0.000 0.953 95 D HN 0.323 nan 8.370 nan 0.000 0.505 96 G N 0.306 109.098 108.800 -0.014 0.000 2.148 96 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.203 96 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.203 96 G C -0.218 174.561 174.900 -0.201 0.000 0.993 96 G CA -0.510 44.523 45.100 -0.111 0.000 0.661 96 G HN 0.509 nan 8.290 nan 0.000 0.518 97 H N 0.120 119.164 119.070 -0.043 0.000 2.580 97 H HA 0.372 4.928 4.556 -0.000 0.000 0.322 97 H C 0.859 176.129 175.328 -0.096 0.000 1.082 97 H CA -0.172 55.844 56.048 -0.054 0.000 1.383 97 H CB 1.172 30.912 29.762 -0.036 0.000 1.450 97 H HN 0.143 nan 8.280 nan 0.000 0.505 98 L N 4.312 125.532 121.223 -0.005 0.000 2.418 98 L HA 0.104 4.444 4.340 -0.000 0.000 0.274 98 L C 0.572 177.411 176.870 -0.051 0.000 1.135 98 L CA -0.249 54.545 54.840 -0.077 0.000 0.870 98 L CB 0.407 42.421 42.059 -0.076 0.000 1.154 98 L HN 0.341 nan 8.230 nan 0.000 0.462 99 V N 0.885 120.740 119.914 -0.099 0.000 3.074 99 V HA 0.858 4.978 4.120 -0.000 0.000 0.314 99 V C -0.024 175.999 176.094 -0.119 0.000 1.117 99 V CA -0.983 61.264 62.300 -0.088 0.000 1.014 99 V CB 1.830 33.599 31.823 -0.090 0.000 1.057 99 V HN 0.736 nan 8.190 nan 0.000 0.438 100 A N 4.392 127.152 122.820 -0.100 0.000 2.269 100 A HA 0.850 5.170 4.320 -0.000 0.000 0.302 100 A C -0.378 177.064 177.584 -0.236 0.000 1.266 100 A CA -0.338 51.586 52.037 -0.189 0.000 0.894 100 A CB 0.074 19.051 19.000 -0.039 0.000 1.147 100 A HN 1.331 nan 8.150 nan 0.000 0.537 101 M N 1.823 121.232 119.600 -0.319 0.000 2.426 101 M HA 0.225 4.705 4.480 -0.000 0.000 0.289 101 M C 0.060 176.316 176.300 -0.072 0.000 1.168 101 M CA -0.513 54.699 55.300 -0.146 0.000 0.933 101 M CB 1.647 34.194 32.600 -0.090 0.000 1.750 101 M HN 0.997 nan 8.290 nan 0.000 0.494 102 H N 1.418 120.520 119.070 0.053 0.000 2.333 102 H HA 0.162 4.718 4.556 -0.000 0.000 0.302 102 H C -0.376 174.968 175.328 0.026 0.000 1.075 102 H CA 1.839 57.936 56.048 0.081 0.000 1.348 102 H CB 0.507 30.342 29.762 0.122 0.000 1.393 102 H HN 0.560 nan 8.280 nan 0.000 0.509 103 D N 0.006 120.394 120.400 -0.021 0.000 2.294 103 D HA 0.044 4.684 4.640 -0.000 0.000 0.250 103 D C 0.831 177.109 176.300 -0.035 0.000 1.058 103 D CA -0.206 53.753 54.000 -0.068 0.000 0.950 103 D CB 1.131 41.928 40.800 -0.004 0.000 1.158 103 D HN 0.429 nan 8.370 nan 0.000 0.453 104 E N -0.542 119.648 120.200 -0.016 0.000 2.268 104 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 104 E C 0.462 177.092 176.600 0.051 0.000 0.995 104 E CA 0.679 57.107 56.400 0.046 0.000 0.836 104 E CB 0.247 29.957 29.700 0.017 0.000 0.763 104 E HN 0.495 nan 8.360 nan 0.000 0.491 105 T N -2.122 112.443 114.554 0.020 0.000 2.925 105 T HA 0.269 4.619 4.350 -0.000 0.000 0.285 105 T C 1.095 175.782 174.700 -0.022 0.000 1.021 105 T CA -0.685 61.431 62.100 0.027 0.000 1.042 105 T CB 1.971 70.859 68.868 0.033 0.000 1.037 105 T HN -0.063 nan 8.240 nan 0.000 0.481 106 V N -0.268 119.626 119.914 -0.032 0.000 3.573 106 V HA 0.062 4.182 4.120 -0.000 0.000 0.270 106 V C 1.603 177.600 176.094 -0.162 0.000 1.221 106 V CA 0.605 62.824 62.300 -0.135 0.000 1.163 106 V CB -1.464 30.213 31.823 -0.244 0.000 0.847 106 V HN 0.708 nan 8.190 nan 0.000 0.468 107 N N 1.803 120.441 118.700 -0.103 0.000 2.084 107 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 107 N C 1.929 177.346 175.510 -0.155 0.000 1.030 107 N CA 2.042 55.022 53.050 -0.117 0.000 0.849 107 N CB -0.511 37.983 38.487 0.012 0.000 1.012 107 N HN 0.553 nan 8.380 nan 0.000 0.423 108 R N 0.047 120.448 120.500 -0.166 0.000 2.081 108 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 108 R C 0.973 176.980 176.300 -0.489 0.000 1.131 108 R CA 1.819 57.780 56.100 -0.231 0.000 0.960 108 R CB -0.163 30.004 30.300 -0.221 0.000 0.856 108 R HN 0.445 nan 8.270 nan 0.000 0.436 109 T N -2.903 111.263 114.554 -0.646 0.000 3.085 109 T HA 0.155 4.505 4.350 -0.000 0.000 0.264 109 T C 0.312 174.677 174.700 -0.557 0.000 1.019 109 T CA 0.036 61.409 62.100 -1.211 0.000 0.910 109 T CB 0.462 68.696 68.868 -1.058 0.000 1.059 109 T HN 0.303 nan 8.240 nan 0.000 0.542 110 T N -0.536 113.858 114.554 -0.268 0.000 2.804 110 T HA 0.433 4.783 4.350 -0.000 0.000 0.290 110 T C 0.108 174.763 174.700 -0.075 0.000 1.099 110 T CA -0.592 61.442 62.100 -0.111 0.000 1.011 110 T CB 1.371 70.134 68.868 -0.175 0.000 1.291 110 T HN 0.015 nan 8.240 nan 0.000 0.523 111 N N -0.466 118.207 118.700 -0.045 0.000 2.314 111 N HA 0.240 4.979 4.740 -0.000 0.000 0.200 111 N C 0.584 176.029 175.510 -0.108 0.000 1.135 111 N CA -0.281 52.738 53.050 -0.052 0.000 0.835 111 N CB -0.105 38.393 38.487 0.018 0.000 0.989 111 N HN 0.869 nan 8.380 nan 0.000 0.478 112 G N -0.919 107.787 108.800 -0.158 0.000 2.521 112 G HA2 0.542 4.502 3.960 -0.000 0.000 0.323 112 G HA3 0.542 4.502 3.960 -0.000 0.000 0.323 112 G C -1.515 173.227 174.900 -0.264 0.000 1.211 112 G CA -0.527 44.523 45.100 -0.083 0.000 0.979 112 G HN 0.393 nan 8.290 nan 0.000 0.490 113 H N -1.861 117.317 119.070 0.180 0.000 2.679 113 H HA 0.653 5.209 4.556 -0.000 0.000 0.360 113 H C 0.394 175.845 175.328 0.205 0.000 1.105 113 H CA 0.402 56.532 56.048 0.135 0.000 1.196 113 H CB 2.154 31.965 29.762 0.083 0.000 1.636 113 H HN 1.193 nan 8.280 nan 0.000 0.531 114 G N 1.443 110.408 108.800 0.276 0.000 2.354 114 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.582 114 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.582 114 G C -1.406 173.619 174.900 0.209 0.000 1.316 114 G CA -1.280 43.952 45.100 0.220 0.000 0.995 114 G HN 0.496 nan 8.290 nan 0.000 0.573 115 K N 0.015 120.511 120.400 0.161 0.000 2.295 115 K HA 0.355 4.675 4.320 -0.000 0.000 0.270 115 K C 1.694 178.439 176.600 0.242 0.000 1.011 115 K CA -0.123 56.256 56.287 0.152 0.000 0.953 115 K CB 1.656 34.221 32.500 0.107 0.000 0.956 115 K HN 0.323 nan 8.250 nan 0.000 0.477 116 V N 2.152 122.174 119.914 0.180 0.000 2.324 116 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 116 V C 1.885 178.107 176.094 0.213 0.000 1.060 116 V CA 2.281 64.678 62.300 0.162 0.000 1.042 116 V CB -0.850 31.012 31.823 0.065 0.000 0.650 116 V HN 0.868 nan 8.190 nan 0.000 0.450 117 E N -0.378 119.945 120.200 0.206 0.000 2.476 117 E HA -0.069 4.280 4.350 -0.000 0.000 0.191 117 E C 0.824 177.501 176.600 0.128 0.000 1.064 117 E CA 0.505 57.011 56.400 0.178 0.000 0.866 117 E CB -0.163 29.673 29.700 0.227 0.000 0.952 117 E HN 0.483 nan 8.360 nan 0.000 0.492 118 D N 0.044 120.520 120.400 0.127 0.000 2.355 118 D HA 0.004 4.644 4.640 -0.000 0.000 0.218 118 D C -0.675 175.575 176.300 -0.084 0.000 1.004 118 D CA 0.489 54.497 54.000 0.013 0.000 0.880 118 D CB 0.080 40.855 40.800 -0.042 0.000 0.911 118 D HN 0.272 nan 8.370 nan 0.000 0.528 119 Y N 0.470 120.787 120.300 0.028 0.000 2.377 119 Y HA 0.224 4.774 4.550 -0.000 0.000 0.339 119 Y C 1.167 177.080 175.900 0.023 0.000 1.011 119 Y CA -1.050 57.061 58.100 0.019 0.000 1.093 119 Y CB 1.266 39.730 38.460 0.007 0.000 1.201 119 Y HN -0.259 nan 8.280 nan 0.000 0.455 120 T N -0.079 114.565 114.554 0.151 0.000 2.813 120 T HA 0.064 4.414 4.350 -0.000 0.000 0.297 120 T C 1.012 175.780 174.700 0.115 0.000 1.036 120 T CA -0.666 61.506 62.100 0.120 0.000 1.044 120 T CB 0.782 69.698 68.868 0.080 0.000 0.993 120 T HN 0.655 nan 8.240 nan 0.000 0.535 121 L N 0.607 121.866 121.223 0.060 0.000 2.046 121 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 121 L C 2.120 178.965 176.870 -0.043 0.000 1.077 121 L CA 2.017 56.830 54.840 -0.045 0.000 0.747 121 L CB -1.270 40.627 42.059 -0.268 0.000 0.896 121 L HN 0.919 nan 8.230 nan 0.000 0.432 122 D N -0.669 119.718 120.400 -0.020 0.000 2.116 122 D HA -0.232 4.408 4.640 -0.000 0.000 0.193 122 D C 2.061 178.380 176.300 0.032 0.000 0.998 122 D CA 1.801 55.798 54.000 -0.004 0.000 0.836 122 D CB 0.065 40.871 40.800 0.009 0.000 0.951 122 D HN 0.520 nan 8.370 nan 0.000 0.449 123 E N -0.508 119.742 120.200 0.083 0.000 2.072 123 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 123 E C 2.009 178.715 176.600 0.177 0.000 0.985 123 E CA 0.357 56.852 56.400 0.159 0.000 0.801 123 E CB -0.035 29.799 29.700 0.222 0.000 0.750 123 E HN 0.226 nan 8.360 nan 0.000 0.452 124 L N 1.088 122.379 121.223 0.113 0.000 2.201 124 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 124 L C 1.756 178.562 176.870 -0.105 0.000 1.105 124 L CA 1.421 56.201 54.840 -0.101 0.000 0.775 124 L CB 0.098 42.090 42.059 -0.112 0.000 0.913 124 L HN -0.129 nan 8.230 nan 0.000 0.440 125 K N -0.407 119.959 120.400 -0.056 0.000 2.365 125 K HA -0.057 4.263 4.320 -0.000 0.000 0.199 125 K C 1.877 178.456 176.600 -0.034 0.000 1.045 125 K CA 0.788 57.039 56.287 -0.060 0.000 0.962 125 K CB -0.024 32.441 32.500 -0.057 0.000 0.759 125 K HN 0.562 nan 8.250 nan 0.000 0.469 126 Q N 0.136 119.931 119.800 -0.008 0.000 2.435 126 Q HA 0.078 4.418 4.340 -0.000 0.000 0.207 126 Q C 0.356 176.357 176.000 0.001 0.000 0.956 126 Q CA 0.191 56.000 55.803 0.011 0.000 0.917 126 Q CB 0.154 28.916 28.738 0.041 0.000 0.997 126 Q HN 0.209 nan 8.270 nan 0.000 0.497 127 L N 1.408 122.609 121.223 -0.035 0.000 2.417 127 L HA 0.111 4.451 4.340 -0.000 0.000 0.268 127 L C 0.195 177.048 176.870 -0.029 0.000 1.158 127 L CA -0.526 54.283 54.840 -0.052 0.000 0.819 127 L CB 0.452 42.420 42.059 -0.151 0.000 1.112 127 L HN 0.005 nan 8.230 nan 0.000 0.458 128 D N 2.305 122.706 120.400 0.003 0.000 2.339 128 D HA 0.250 4.890 4.640 -0.000 0.000 0.241 128 D C 0.124 176.468 176.300 0.073 0.000 1.183 128 D CA -0.209 53.816 54.000 0.042 0.000 0.859 128 D CB 1.671 42.509 40.800 0.065 0.000 1.067 128 D HN 0.556 nan 8.370 nan 0.000 0.484 129 A N 2.865 125.731 122.820 0.078 0.000 2.577 129 A HA 0.512 4.832 4.320 -0.000 0.000 0.280 129 A C 1.136 178.915 177.584 0.325 0.000 1.331 129 A CA 0.186 52.307 52.037 0.141 0.000 0.935 129 A CB 0.245 19.256 19.000 0.019 0.000 1.082 129 A HN 0.599 nan 8.150 nan 0.000 0.525 130 G N -1.807 107.169 108.800 0.293 0.000 2.633 130 G HA2 0.105 4.065 3.960 -0.000 0.000 0.198 130 G HA3 0.105 4.065 3.960 -0.000 0.000 0.198 130 G C 1.313 176.268 174.900 0.092 0.000 1.198 130 G CA 0.930 46.125 45.100 0.158 0.000 0.685 130 G HN 0.323 nan 8.290 nan 0.000 0.868 131 S N 1.154 116.954 115.700 0.167 0.000 2.419 131 S HA -0.089 4.381 4.470 -0.000 0.000 0.233 131 S C 1.973 176.633 174.600 0.099 0.000 1.016 131 S CA 1.370 59.645 58.200 0.126 0.000 0.974 131 S CB -0.421 62.853 63.200 0.124 0.000 0.786 131 S HN 0.718 nan 8.310 nan 0.000 0.492 132 W N 1.037 122.403 121.300 0.110 0.000 2.342 132 W HA -0.186 4.474 4.660 -0.000 0.000 0.297 132 W C 1.698 178.298 176.519 0.135 0.000 1.213 132 W CA 0.653 58.052 57.345 0.089 0.000 1.251 132 W CB -1.213 28.285 29.460 0.064 0.000 1.136 132 W HN 0.349 nan 8.180 nan 0.000 0.526 133 F N 3.193 122.326 119.950 -1.362 0.000 2.206 133 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 133 F C 2.106 177.710 175.800 -0.326 0.000 1.090 133 F CA 2.086 59.371 58.000 -1.191 0.000 1.323 133 F CB -0.651 37.645 39.000 -1.173 0.000 1.028 133 F HN -0.273 nan 8.300 nan 0.000 0.492 134 N N 0.756 119.440 118.700 -0.027 0.000 2.188 134 N HA -0.173 4.567 4.740 -0.000 0.000 0.184 134 N C 1.861 177.329 175.510 -0.070 0.000 1.018 134 N CA 1.081 54.159 53.050 0.046 0.000 0.858 134 N CB -0.434 38.119 38.487 0.111 0.000 0.989 134 N HN 0.343 nan 8.380 nan 0.000 0.426 135 K N 1.021 121.370 120.400 -0.084 0.000 2.057 135 K HA -0.077 4.242 4.320 -0.000 0.000 0.206 135 K C 1.850 178.345 176.600 -0.176 0.000 1.050 135 K CA 1.110 57.348 56.287 -0.080 0.000 0.935 135 K CB 0.098 32.591 32.500 -0.012 0.000 0.715 135 K HN -0.000 nan 8.250 nan 0.000 0.439 136 K N -0.677 119.536 120.400 -0.312 0.000 2.137 136 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 136 K C -0.167 175.939 176.600 -0.824 0.000 1.052 136 K CA 0.877 56.832 56.287 -0.553 0.000 0.961 136 K CB 0.249 32.375 32.500 -0.623 0.000 0.741 136 K HN 0.035 nan 8.250 nan 0.000 0.452 137 Y N -0.010 120.022 120.300 -0.448 0.000 2.748 137 Y HA 0.303 4.853 4.550 -0.000 0.000 0.359 137 Y C -2.227 173.518 175.900 -0.258 0.000 1.030 137 Y CA -2.554 55.315 58.100 -0.385 0.000 1.169 137 Y CB 1.386 39.510 38.460 -0.560 0.000 1.127 137 Y HN 0.110 nan 8.280 nan 0.000 0.644 138 P HA -0.169 nan 4.420 nan 0.000 0.223 138 P C 1.332 178.604 177.300 -0.046 0.000 1.151 138 P CA 1.283 64.354 63.100 -0.050 0.000 0.787 138 P CB 0.311 31.974 31.700 -0.062 0.000 0.788 139 K N -1.516 118.813 120.400 -0.119 0.000 2.362 139 K HA -0.115 4.205 4.320 -0.000 0.000 0.200 139 K C 0.701 177.156 176.600 -0.241 0.000 1.046 139 K CA 1.385 57.529 56.287 -0.239 0.000 0.952 139 K CB -0.475 31.796 32.500 -0.382 0.000 0.753 139 K HN 0.114 nan 8.250 nan 0.000 0.466 140 Y N 0.440 120.831 120.300 0.152 0.000 2.500 140 Y HA 0.426 4.976 4.550 -0.000 0.000 0.246 140 Y C 0.594 176.704 175.900 0.350 0.000 1.146 140 Y CA -0.967 57.298 58.100 0.275 0.000 1.230 140 Y CB 0.162 38.902 38.460 0.467 0.000 1.214 140 Y HN 0.096 nan 8.280 nan 0.000 0.526 141 A N 1.506 124.527 122.820 0.335 0.000 2.609 141 A HA 0.281 4.601 4.320 -0.000 0.000 0.232 141 A C 0.260 177.869 177.584 0.043 0.000 1.041 141 A CA 0.486 52.665 52.037 0.237 0.000 0.753 141 A CB -0.043 19.020 19.000 0.104 0.000 0.966 141 A HN 0.456 nan 8.150 nan 0.000 0.510 142 R N 0.611 121.037 120.500 -0.124 0.000 2.626 142 R HA 0.530 4.870 4.340 -0.000 0.000 0.274 142 R C 0.827 176.992 176.300 -0.225 0.000 1.031 142 R CA 0.155 56.043 56.100 -0.352 0.000 0.898 142 R CB 1.537 31.260 30.300 -0.962 0.000 1.222 142 R HN 0.840 nan 8.270 nan 0.000 0.455 143 A N 0.802 123.541 122.820 -0.135 0.000 1.969 143 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 143 A C 1.482 179.048 177.584 -0.030 0.000 1.169 143 A CA 1.904 53.910 52.037 -0.051 0.000 0.635 143 A CB -0.452 18.527 19.000 -0.034 0.000 0.810 143 A HN 0.731 nan 8.150 nan 0.000 0.445 144 S N -1.737 113.913 115.700 -0.083 0.000 2.561 144 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 144 S C 1.386 176.072 174.600 0.144 0.000 0.977 144 S CA 0.570 58.771 58.200 0.001 0.000 0.926 144 S CB -0.550 62.640 63.200 -0.018 0.000 0.769 144 S HN 0.517 nan 8.310 nan 0.000 0.533 145 Y N 1.986 122.295 120.300 0.015 0.000 2.517 145 Y HA 0.367 4.917 4.550 -0.000 0.000 0.281 145 Y C 0.992 176.902 175.900 0.017 0.000 1.125 145 Y CA -0.976 57.122 58.100 -0.003 0.000 1.283 145 Y CB -0.450 37.998 38.460 -0.020 0.000 1.042 145 Y HN 0.280 nan 8.280 nan 0.000 0.547 146 K N 1.586 122.091 120.400 0.174 0.000 2.448 146 K HA -0.066 4.254 4.320 -0.000 0.000 0.278 146 K C 0.538 177.195 176.600 0.096 0.000 1.009 146 K CA -0.024 56.333 56.287 0.117 0.000 0.995 146 K CB 0.193 32.742 32.500 0.082 0.000 0.917 146 K HN 0.154 nan 8.250 nan 0.000 0.481 147 N N 0.032 118.782 118.700 0.083 0.000 2.696 147 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 147 N C -0.592 174.950 175.510 0.053 0.000 1.090 147 N CA 0.838 53.924 53.050 0.060 0.000 0.716 147 N CB -0.653 37.862 38.487 0.047 0.000 1.020 147 N HN 0.770 nan 8.380 nan 0.000 0.548 148 A N 0.375 123.233 122.820 0.064 0.000 2.520 148 A HA 0.171 4.491 4.320 -0.000 0.000 0.235 148 A C 0.749 178.325 177.584 -0.012 0.000 1.065 148 A CA 0.562 52.615 52.037 0.028 0.000 0.764 148 A CB 0.567 19.575 19.000 0.014 0.000 1.002 148 A HN 0.230 nan 8.150 nan 0.000 0.502 149 K N 0.976 121.330 120.400 -0.078 0.000 2.281 149 K HA 0.493 4.813 4.320 -0.000 0.000 0.242 149 K C -0.971 175.524 176.600 -0.175 0.000 0.971 149 K CA -0.901 55.314 56.287 -0.120 0.000 0.834 149 K CB 1.958 34.375 32.500 -0.138 0.000 1.181 149 K HN 0.399 nan 8.250 nan 0.000 0.435 150 V N 4.033 123.853 119.914 -0.157 0.000 2.479 150 V HA 0.083 4.203 4.120 -0.000 0.000 0.281 150 V C -2.003 173.964 176.094 -0.212 0.000 1.031 150 V CA -1.104 61.099 62.300 -0.161 0.000 1.038 150 V CB 0.138 31.873 31.823 -0.147 0.000 0.981 150 V HN 0.630 nan 8.190 nan 0.000 0.478 151 P HA 0.305 nan 4.420 nan 0.000 0.288 151 P C -0.126 177.125 177.300 -0.082 0.000 1.267 151 P CA -0.337 62.609 63.100 -0.256 0.000 0.815 151 P CB 1.114 32.644 31.700 -0.283 0.000 0.989 152 T N 0.329 114.851 114.554 -0.053 0.000 2.899 152 T HA 0.081 4.431 4.350 -0.000 0.000 0.295 152 T C 1.251 175.968 174.700 0.029 0.000 1.033 152 T CA -0.560 61.534 62.100 -0.009 0.000 1.084 152 T CB 0.296 69.166 68.868 0.003 0.000 0.979 152 T HN 0.204 nan 8.240 nan 0.000 0.532 153 L N 1.343 122.566 121.223 0.000 0.000 2.042 153 L HA -0.022 4.318 4.340 -0.000 0.000 0.210 153 L C 2.200 179.026 176.870 -0.073 0.000 1.076 153 L CA 2.462 57.281 54.840 -0.034 0.000 0.749 153 L CB -1.216 40.806 42.059 -0.061 0.000 0.893 153 L HN 1.001 nan 8.230 nan 0.000 0.432 154 D N -0.846 119.539 120.400 -0.025 0.000 2.104 154 D HA -0.251 4.389 4.640 -0.000 0.000 0.194 154 D C 1.999 178.279 176.300 -0.033 0.000 0.994 154 D CA 1.734 55.726 54.000 -0.013 0.000 0.830 154 D CB -0.051 40.819 40.800 0.117 0.000 0.959 154 D HN 0.561 nan 8.370 nan 0.000 0.452 155 E N -0.423 119.817 120.200 0.067 0.000 2.085 155 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 155 E C 2.317 179.025 176.600 0.180 0.000 0.994 155 E CA 0.953 57.455 56.400 0.170 0.000 0.801 155 E CB -0.082 29.799 29.700 0.303 0.000 0.743 155 E HN 0.470 nan 8.360 nan 0.000 0.453 156 I N 0.807 121.498 120.570 0.203 0.000 2.179 156 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 156 I C 2.275 178.432 176.117 0.067 0.000 1.088 156 I CA 1.053 62.506 61.300 0.254 0.000 1.357 156 I CB -0.232 37.895 38.000 0.211 0.000 1.051 156 I HN 0.098 nan 8.210 nan 0.000 0.409 157 L N 0.263 121.342 121.223 -0.240 0.000 2.093 157 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 157 L C 2.575 179.260 176.870 -0.308 0.000 1.085 157 L CA 1.374 55.929 54.840 -0.474 0.000 0.755 157 L CB -0.651 40.848 42.059 -0.933 0.000 0.904 157 L HN 0.296 nan 8.230 nan 0.000 0.435 158 E N 0.800 120.831 120.200 -0.282 0.000 2.051 158 E HA -0.273 4.077 4.350 -0.000 0.000 0.192 158 E C 2.353 178.891 176.600 -0.102 0.000 0.991 158 E CA 1.304 57.684 56.400 -0.033 0.000 0.799 158 E CB -0.016 29.720 29.700 0.061 0.000 0.748 158 E HN 0.236 nan 8.360 nan 0.000 0.449 159 R N -1.231 119.112 120.500 -0.263 0.000 2.073 159 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 159 R C 1.667 177.629 176.300 -0.563 0.000 1.134 159 R CA 1.918 57.668 56.100 -0.583 0.000 0.952 159 R CB -0.217 29.393 30.300 -1.151 0.000 0.850 159 R HN 0.314 nan 8.270 nan 0.000 0.433 160 Y N -0.902 119.357 120.300 -0.068 0.000 2.497 160 Y HA 0.348 4.898 4.550 -0.000 0.000 0.265 160 Y C 1.144 177.049 175.900 0.010 0.000 1.111 160 Y CA 0.480 58.516 58.100 -0.107 0.000 1.288 160 Y CB 0.532 38.820 38.460 -0.288 0.000 1.082 160 Y HN 0.407 nan 8.280 nan 0.000 0.536 161 G N 0.835 109.764 108.800 0.215 0.000 2.728 161 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.294 161 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.294 161 G C -2.031 173.043 174.900 0.290 0.000 1.342 161 G CA -0.411 44.808 45.100 0.197 0.000 0.866 161 G HN 0.032 nan 8.290 nan 0.000 0.534 162 P HA -0.001 nan 4.420 nan 0.000 0.225 162 P C 1.161 178.628 177.300 0.277 0.000 1.156 162 P CA 1.083 64.330 63.100 0.245 0.000 0.787 162 P CB 0.029 31.826 31.700 0.163 0.000 0.802 163 N N 0.070 118.920 118.700 0.250 0.000 2.446 163 N HA 0.047 4.787 4.740 -0.000 0.000 0.179 163 N C 1.032 176.675 175.510 0.222 0.000 1.054 163 N CA 0.227 53.464 53.050 0.312 0.000 0.905 163 N CB -0.283 38.318 38.487 0.190 0.000 0.973 163 N HN 0.128 nan 8.380 nan 0.000 0.448 164 A N 1.120 123.999 122.820 0.099 0.000 2.366 164 A HA 0.300 4.620 4.320 -0.000 0.000 0.249 164 A C 0.202 177.513 177.584 -0.455 0.000 1.084 164 A CA -0.213 51.679 52.037 -0.241 0.000 0.794 164 A CB 0.284 18.946 19.000 -0.564 0.000 1.034 164 A HN 0.135 nan 8.150 nan 0.000 0.491 165 N N -0.096 118.193 118.700 -0.686 0.000 2.362 165 N HA 0.538 5.278 4.740 -0.000 0.000 0.298 165 N C -1.742 173.442 175.510 -0.544 0.000 1.048 165 N CA 0.063 52.722 53.050 -0.651 0.000 0.858 165 N CB 1.334 39.192 38.487 -1.048 0.000 1.218 165 N HN 0.547 nan 8.380 nan 0.000 0.488 166 Y N 0.333 120.714 120.300 0.134 0.000 2.425 166 Y HA 0.334 4.884 4.550 -0.000 0.000 0.344 166 Y C -0.810 175.277 175.900 0.313 0.000 0.969 166 Y CA -0.819 57.396 58.100 0.192 0.000 1.052 166 Y CB 1.874 40.371 38.460 0.062 0.000 1.215 166 Y HN 0.458 nan 8.280 nan 0.000 0.451 167 Y N 4.028 124.518 120.300 0.317 0.000 2.749 167 Y HA 0.567 5.117 4.550 -0.000 0.000 0.343 167 Y C -0.998 174.994 175.900 0.154 0.000 1.015 167 Y CA -0.651 57.543 58.100 0.157 0.000 1.270 167 Y CB 0.473 38.938 38.460 0.008 0.000 1.097 167 Y HN 0.489 nan 8.280 nan 0.000 0.571 168 I N 3.341 124.051 120.570 0.233 0.000 2.412 168 I HA 0.305 4.475 4.170 -0.000 0.000 0.296 168 I C -0.357 175.844 176.117 0.140 0.000 0.987 168 I CA -0.675 60.722 61.300 0.162 0.000 1.180 168 I CB 1.833 39.881 38.000 0.081 0.000 1.340 168 I HN 0.452 nan 8.210 nan 0.000 0.455 169 E N 4.820 125.092 120.200 0.121 0.000 2.151 169 E HA 0.389 4.739 4.350 -0.000 0.000 0.275 169 E C -0.754 175.888 176.600 0.069 0.000 0.936 169 E CA -0.597 55.863 56.400 0.101 0.000 0.777 169 E CB 1.286 31.052 29.700 0.110 0.000 1.108 169 E HN 0.704 nan 8.360 nan 0.000 0.401 170 T N 1.605 116.200 114.554 0.070 0.000 2.927 170 T HA 0.456 4.806 4.350 -0.000 0.000 0.281 170 T C 0.156 174.914 174.700 0.096 0.000 0.998 170 T CA -1.037 61.105 62.100 0.071 0.000 1.019 170 T CB 1.525 70.427 68.868 0.056 0.000 1.061 170 T HN 0.222 nan 8.240 nan 0.000 0.518 171 K N 0.916 121.382 120.400 0.110 0.000 2.399 171 K HA 0.453 4.773 4.320 -0.000 0.000 0.247 171 K C 0.446 177.091 176.600 0.074 0.000 1.036 171 K CA -0.804 55.545 56.287 0.104 0.000 0.977 171 K CB 0.469 33.042 32.500 0.122 0.000 1.272 171 K HN 0.636 nan 8.250 nan 0.000 0.501 172 S N 2.489 118.217 115.700 0.047 0.000 2.552 172 S HA 0.012 4.482 4.470 -0.000 0.000 0.289 172 S C -1.692 172.917 174.600 0.015 0.000 1.304 172 S CA -0.818 57.396 58.200 0.023 0.000 1.063 172 S CB 0.213 63.413 63.200 -0.000 0.000 0.848 172 S HN 0.265 nan 8.310 nan 0.000 0.499 173 P HA -0.109 nan 4.420 nan 0.000 0.227 173 P C 0.598 177.898 177.300 0.001 0.000 1.145 173 P CA 0.883 63.991 63.100 0.013 0.000 0.769 173 P CB -0.008 31.692 31.700 0.001 0.000 0.769 174 D N -1.723 118.665 120.400 -0.021 0.000 2.392 174 D HA -0.022 4.618 4.640 -0.000 0.000 0.206 174 D C 1.733 177.984 176.300 -0.082 0.000 1.046 174 D CA 0.307 54.283 54.000 -0.040 0.000 0.865 174 D CB -0.438 40.338 40.800 -0.039 0.000 0.969 174 D HN 0.146 nan 8.370 nan 0.000 0.509 175 V N -0.522 119.314 119.914 -0.130 0.000 2.500 175 V HA 0.026 4.146 4.120 -0.000 0.000 0.243 175 V C -0.163 175.670 176.094 -0.435 0.000 1.039 175 V CA 0.720 62.837 62.300 -0.305 0.000 1.053 175 V CB -0.421 31.174 31.823 -0.380 0.000 0.695 175 V HN -0.020 nan 8.190 nan 0.000 0.463 176 Y N 2.081 122.373 120.300 -0.012 0.000 2.805 176 Y HA 0.622 5.172 4.550 -0.000 0.000 0.339 176 Y C -2.622 173.270 175.900 -0.014 0.000 1.012 176 Y CA -3.597 54.495 58.100 -0.013 0.000 1.262 176 Y CB 0.514 38.966 38.460 -0.013 0.000 1.100 176 Y HN 0.260 nan 8.280 nan 0.000 0.559 177 P HA 0.242 nan 4.420 nan 0.000 0.271 177 P C 0.950 178.280 177.300 0.050 0.000 1.233 177 P CA 0.870 64.002 63.100 0.053 0.000 0.764 177 P CB 0.948 32.663 31.700 0.025 0.000 0.825 178 G N 3.306 112.126 108.800 0.034 0.000 2.201 178 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.212 178 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.212 178 G C 0.850 175.758 174.900 0.014 0.000 0.994 178 G CA 0.296 45.406 45.100 0.017 0.000 0.644 178 G HN 0.533 nan 8.290 nan 0.000 0.508 179 M N 0.491 120.113 119.600 0.035 0.000 2.117 179 M HA 0.080 4.559 4.480 -0.000 0.000 0.262 179 M C 2.185 178.489 176.300 0.006 0.000 1.065 179 M CA 2.716 58.028 55.300 0.021 0.000 1.114 179 M CB -0.120 32.518 32.600 0.064 0.000 1.361 179 M HN 0.218 nan 8.290 nan 0.000 0.408 180 E N 0.515 120.724 120.200 0.014 0.000 2.110 180 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 180 E C 1.812 178.410 176.600 -0.003 0.000 0.988 180 E CA 1.743 58.147 56.400 0.006 0.000 0.804 180 E CB -0.056 29.648 29.700 0.007 0.000 0.745 180 E HN 0.607 nan 8.360 nan 0.000 0.458 181 E N 0.145 120.341 120.200 -0.007 0.000 2.086 181 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 181 E C 1.973 178.562 176.600 -0.018 0.000 0.975 181 E CA 0.610 57.002 56.400 -0.013 0.000 0.813 181 E CB 0.002 29.694 29.700 -0.014 0.000 0.768 181 E HN 0.220 nan 8.360 nan 0.000 0.457 182 Q N 0.138 119.926 119.800 -0.021 0.000 2.077 182 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 182 Q C 2.212 178.196 176.000 -0.026 0.000 0.989 182 Q CA 1.426 57.211 55.803 -0.029 0.000 0.853 182 Q CB -0.256 28.458 28.738 -0.039 0.000 0.907 182 Q HN 0.209 nan 8.270 nan 0.000 0.418 183 L N 0.543 121.752 121.223 -0.023 0.000 2.012 183 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 183 L C 1.963 178.822 176.870 -0.018 0.000 1.073 183 L CA 1.709 56.535 54.840 -0.023 0.000 0.748 183 L CB -0.480 41.569 42.059 -0.016 0.000 0.891 183 L HN 0.212 nan 8.230 nan 0.000 0.431 184 L N -0.768 120.448 121.223 -0.012 0.000 2.093 184 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 184 L C 2.655 179.516 176.870 -0.014 0.000 1.085 184 L CA 1.053 55.887 54.840 -0.009 0.000 0.755 184 L CB -0.803 41.252 42.059 -0.007 0.000 0.904 184 L HN 0.401 nan 8.230 nan 0.000 0.435 185 A N -1.029 121.779 122.820 -0.019 0.000 1.933 185 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 185 A C 2.520 180.090 177.584 -0.023 0.000 1.175 185 A CA 2.125 54.146 52.037 -0.026 0.000 0.628 185 A CB -0.610 18.373 19.000 -0.028 0.000 0.814 185 A HN 0.335 nan 8.150 nan 0.000 0.444 186 S N -0.499 115.197 115.700 -0.006 0.000 2.356 186 S HA -0.073 4.397 4.470 -0.000 0.000 0.223 186 S C 1.827 176.463 174.600 0.059 0.000 1.032 186 S CA 1.439 59.662 58.200 0.038 0.000 1.005 186 S CB -0.411 62.797 63.200 0.012 0.000 0.867 186 S HN 0.516 nan 8.310 nan 0.000 0.449 187 L N 1.037 122.260 121.223 -0.000 0.000 2.141 187 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 187 L C 2.530 179.393 176.870 -0.011 0.000 1.094 187 L CA 1.144 55.979 54.840 -0.008 0.000 0.763 187 L CB -0.352 41.700 42.059 -0.012 0.000 0.908 187 L HN 0.234 nan 8.230 nan 0.000 0.437 188 K N 0.718 121.099 120.400 -0.032 0.000 2.031 188 K HA -0.214 4.106 4.320 -0.000 0.000 0.205 188 K C 2.234 178.738 176.600 -0.160 0.000 1.049 188 K CA 1.201 57.452 56.287 -0.060 0.000 0.939 188 K CB 0.025 32.500 32.500 -0.041 0.000 0.717 188 K HN 0.080 nan 8.250 nan 0.000 0.438 189 K N -0.043 120.245 120.400 -0.186 0.000 2.127 189 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 189 K C 1.148 177.344 176.600 -0.673 0.000 1.047 189 K CA 1.533 57.602 56.287 -0.363 0.000 0.927 189 K CB -0.077 32.247 32.500 -0.294 0.000 0.716 189 K HN 0.365 nan 8.250 nan 0.000 0.450 190 H N -0.840 118.025 119.070 -0.343 0.000 2.505 190 H HA 0.064 4.620 4.556 -0.000 0.000 0.289 190 H C -0.450 174.771 175.328 -0.179 0.000 1.052 190 H CA 0.217 56.093 56.048 -0.286 0.000 1.156 190 H CB 0.254 29.932 29.762 -0.140 0.000 1.507 190 H HN 0.349 nan 8.280 nan 0.000 0.548 191 H N -0.611 118.484 119.070 0.042 0.000 2.886 191 H HA -0.142 4.414 4.556 -0.000 0.000 0.294 191 H C 0.833 176.177 175.328 0.027 0.000 1.246 191 H CA 0.541 56.602 56.048 0.020 0.000 1.142 191 H CB -1.864 27.904 29.762 0.009 0.000 1.358 191 H HN 0.386 nan 8.280 nan 0.000 0.406 192 L N -0.032 121.243 121.223 0.087 0.000 2.731 192 L HA 0.173 4.513 4.340 -0.000 0.000 0.240 192 L C 2.103 179.013 176.870 0.066 0.000 1.120 192 L CA 0.192 55.082 54.840 0.083 0.000 0.913 192 L CB 0.380 42.492 42.059 0.088 0.000 1.213 192 L HN 0.138 nan 8.230 nan 0.000 0.515 193 L N -0.489 120.764 121.223 0.051 0.000 2.585 193 L HA 0.105 4.445 4.340 -0.000 0.000 0.226 193 L C 0.655 177.556 176.870 0.052 0.000 1.113 193 L CA -0.218 54.654 54.840 0.054 0.000 0.876 193 L CB -0.220 41.864 42.059 0.042 0.000 1.072 193 L HN 0.282 nan 8.230 nan 0.000 0.468 194 N N 1.149 119.876 118.700 0.045 0.000 2.294 194 N HA -0.189 4.550 4.740 -0.000 0.000 0.263 194 N C 0.647 176.162 175.510 0.007 0.000 1.281 194 N CA 0.537 53.603 53.050 0.026 0.000 0.846 194 N CB 0.398 38.900 38.487 0.025 0.000 1.061 194 N HN 0.027 nan 8.380 nan 0.000 0.478 195 N N 2.479 121.173 118.700 -0.010 0.000 2.409 195 N HA -0.016 4.724 4.740 -0.000 0.000 0.179 195 N C 1.139 176.630 175.510 -0.033 0.000 1.032 195 N CA 0.330 53.359 53.050 -0.035 0.000 0.898 195 N CB -0.031 38.393 38.487 -0.104 0.000 0.971 195 N HN 0.565 nan 8.380 nan 0.000 0.441 196 N N 0.406 119.086 118.700 -0.033 0.000 2.120 196 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 196 N C 1.137 176.621 175.510 -0.043 0.000 1.024 196 N CA 0.949 53.979 53.050 -0.033 0.000 0.852 196 N CB 0.187 38.650 38.487 -0.041 0.000 1.003 196 N HN 0.193 nan 8.380 nan 0.000 0.424 197 K N 1.081 121.430 120.400 -0.085 0.000 2.097 197 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 197 K C 2.135 178.762 176.600 0.044 0.000 1.050 197 K CA 0.504 56.690 56.287 -0.168 0.000 0.938 197 K CB -0.399 31.986 32.500 -0.192 0.000 0.718 197 K HN 0.297 nan 8.250 nan 0.000 0.442 198 L N 1.322 122.582 121.223 0.061 0.000 2.156 198 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 198 L C 2.319 179.258 176.870 0.116 0.000 1.095 198 L CA 1.104 56.009 54.840 0.108 0.000 0.770 198 L CB -0.221 41.897 42.059 0.097 0.000 0.914 198 L HN 0.236 nan 8.230 nan 0.000 0.439 199 K N 0.063 120.514 120.400 0.085 0.000 2.393 199 K HA -0.034 4.286 4.320 -0.000 0.000 0.193 199 K C 0.841 177.503 176.600 0.103 0.000 1.026 199 K CA 0.832 57.169 56.287 0.083 0.000 1.064 199 K CB -0.255 32.270 32.500 0.042 0.000 0.833 199 K HN 0.440 nan 8.250 nan 0.000 0.521 200 N N -0.349 118.435 118.700 0.140 0.000 2.273 200 N HA 0.164 4.904 4.740 -0.000 0.000 0.231 200 N C 0.485 176.122 175.510 0.212 0.000 1.134 200 N CA 0.007 53.158 53.050 0.169 0.000 0.856 200 N CB 1.085 39.665 38.487 0.156 0.000 1.068 200 N HN 0.228 nan 8.380 nan 0.000 0.510 201 G N 0.412 109.342 108.800 0.216 0.000 2.141 201 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.231 201 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.231 201 G C 0.531 175.534 174.900 0.171 0.000 0.984 201 G CA 0.247 45.465 45.100 0.198 0.000 0.660 201 G HN 0.595 nan 8.290 nan 0.000 0.525 202 H N -0.958 118.167 119.070 0.090 0.000 2.457 202 H HA 0.159 4.714 4.556 -0.000 0.000 0.294 202 H C 0.747 176.195 175.328 0.200 0.000 1.064 202 H CA 1.577 57.678 56.048 0.089 0.000 1.330 202 H CB 0.518 30.341 29.762 0.100 0.000 1.395 202 H HN 0.318 nan 8.280 nan 0.000 0.541 203 V N 2.773 122.863 119.914 0.293 0.000 2.483 203 V HA 0.208 4.328 4.120 -0.000 0.000 0.297 203 V C -0.220 175.942 176.094 0.114 0.000 1.027 203 V CA -0.504 61.927 62.300 0.218 0.000 0.855 203 V CB 2.110 34.028 31.823 0.158 0.000 0.995 203 V HN 0.160 nan 8.190 nan 0.000 0.424 204 M N 6.102 125.690 119.600 -0.020 0.000 2.190 204 M HA 0.531 5.010 4.480 -0.000 0.000 0.312 204 M C -0.965 175.185 176.300 -0.249 0.000 0.990 204 M CA -0.452 54.677 55.300 -0.286 0.000 0.927 204 M CB 2.152 34.198 32.600 -0.924 0.000 1.571 204 M HN 0.490 nan 8.290 nan 0.000 0.427 205 I N 5.290 125.796 120.570 -0.106 0.000 2.336 205 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 205 I C -0.637 175.480 176.117 -0.001 0.000 0.991 205 I CA -0.207 61.076 61.300 -0.028 0.000 1.227 205 I CB 1.486 39.497 38.000 0.019 0.000 1.366 205 I HN 0.805 nan 8.210 nan 0.000 0.466 206 Q N 5.738 125.576 119.800 0.064 0.000 2.301 206 Q HA 0.723 5.063 4.340 -0.000 0.000 0.267 206 Q C -1.075 174.948 176.000 0.039 0.000 1.035 206 Q CA -0.846 55.013 55.803 0.094 0.000 0.856 206 Q CB 2.472 31.355 28.738 0.242 0.000 1.337 206 Q HN 0.536 nan 8.270 nan 0.000 0.450 207 S N 0.103 115.791 115.700 -0.019 0.000 2.567 207 S HA 0.424 4.894 4.470 -0.000 0.000 0.270 207 S C -0.879 173.657 174.600 -0.108 0.000 1.152 207 S CA -0.650 57.541 58.200 -0.014 0.000 0.835 207 S CB 0.719 63.953 63.200 0.056 0.000 1.115 207 S HN 0.641 nan 8.310 nan 0.000 0.459 208 F N 1.555 121.522 119.950 0.028 0.000 2.456 208 F HA 0.280 4.807 4.527 0.000 0.000 0.298 208 F C 1.717 177.547 175.800 0.050 0.000 1.104 208 F CA 0.414 58.439 58.000 0.041 0.000 1.435 208 F CB 0.178 39.191 39.000 0.022 0.000 1.078 208 F HN 0.374 nan 8.300 nan 0.000 0.546 209 S N 0.748 116.564 115.700 0.194 0.000 2.474 209 S HA 0.026 4.496 4.470 -0.000 0.000 0.276 209 S C 0.943 175.582 174.600 0.066 0.000 1.227 209 S CA -0.634 57.634 58.200 0.114 0.000 1.050 209 S CB 0.334 63.582 63.200 0.079 0.000 0.939 209 S HN 0.195 nan 8.310 nan 0.000 0.490 210 D N 3.343 123.775 120.400 0.053 0.000 2.117 210 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 210 D C 1.399 177.636 176.300 -0.105 0.000 0.982 210 D CA 1.099 55.093 54.000 -0.010 0.000 0.828 210 D CB 0.183 40.996 40.800 0.021 0.000 0.967 210 D HN 0.527 nan 8.370 nan 0.000 0.464 211 E N 0.674 120.843 120.200 -0.053 0.000 2.110 211 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 211 E C 2.019 178.581 176.600 -0.063 0.000 0.988 211 E CA 0.518 56.880 56.400 -0.063 0.000 0.804 211 E CB -0.293 29.390 29.700 -0.029 0.000 0.745 211 E HN -0.005 nan 8.360 nan 0.000 0.458 212 S N -0.700 114.980 115.700 -0.034 0.000 2.355 212 S HA -0.061 4.409 4.470 -0.000 0.000 0.222 212 S C 1.843 176.418 174.600 -0.042 0.000 1.031 212 S CA 0.867 59.056 58.200 -0.019 0.000 0.993 212 S CB -0.184 63.026 63.200 0.017 0.000 0.859 212 S HN 0.220 nan 8.310 nan 0.000 0.453 213 L N 0.741 121.922 121.223 -0.071 0.000 2.093 213 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 213 L C 2.666 179.415 176.870 -0.202 0.000 1.085 213 L CA 1.147 55.931 54.840 -0.093 0.000 0.755 213 L CB -0.361 41.670 42.059 -0.046 0.000 0.904 213 L HN 0.261 nan 8.230 nan 0.000 0.435 214 K N 0.260 120.456 120.400 -0.340 0.000 2.057 214 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 214 K C 2.114 178.646 176.600 -0.113 0.000 1.050 214 K CA 1.234 57.325 56.287 -0.327 0.000 0.935 214 K CB -0.052 32.236 32.500 -0.352 0.000 0.715 214 K HN 0.086 nan 8.250 nan 0.000 0.439 215 K N 1.532 121.879 120.400 -0.088 0.000 2.044 215 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 215 K C 1.876 178.460 176.600 -0.026 0.000 1.049 215 K CA 1.470 57.729 56.287 -0.046 0.000 0.927 215 K CB -0.150 32.329 32.500 -0.036 0.000 0.713 215 K HN 0.037 nan 8.250 nan 0.000 0.443 216 I N -0.213 120.350 120.570 -0.012 0.000 2.252 216 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 216 I C 2.315 178.452 176.117 0.033 0.000 1.102 216 I CA 1.343 62.649 61.300 0.011 0.000 1.385 216 I CB -0.352 37.664 38.000 0.026 0.000 1.064 216 I HN 0.316 nan 8.210 nan 0.000 0.414 217 H N 1.181 120.214 119.070 -0.061 0.000 2.387 217 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 217 H C 2.360 177.651 175.328 -0.062 0.000 1.090 217 H CA 1.649 57.669 56.048 -0.048 0.000 1.332 217 H CB 0.080 29.822 29.762 -0.033 0.000 1.386 217 H HN 0.102 nan 8.280 nan 0.000 0.516 218 R N -0.142 120.326 120.500 -0.053 0.000 2.082 218 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 218 R C 2.472 178.703 176.300 -0.115 0.000 1.136 218 R CA 2.052 58.094 56.100 -0.096 0.000 0.935 218 R CB -0.198 30.069 30.300 -0.054 0.000 0.842 218 R HN 0.528 nan 8.270 nan 0.000 0.430 219 Q N -0.523 119.230 119.800 -0.079 0.000 2.079 219 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 219 Q C 0.383 176.329 176.000 -0.090 0.000 0.974 219 Q CA 0.708 56.470 55.803 -0.069 0.000 0.840 219 Q CB 0.124 28.837 28.738 -0.042 0.000 0.898 219 Q HN 0.106 nan 8.270 nan 0.000 0.430 220 N N -0.109 118.531 118.700 -0.100 0.000 2.558 220 N HA 0.047 4.787 4.740 -0.000 0.000 0.285 220 N C -0.397 175.003 175.510 -0.183 0.000 1.112 220 N CA -0.068 52.905 53.050 -0.128 0.000 0.857 220 N CB 1.117 39.578 38.487 -0.043 0.000 1.376 220 N HN 0.106 nan 8.380 nan 0.000 0.526 221 K N 1.620 121.788 120.400 -0.386 0.000 2.486 221 K HA 0.034 4.354 4.320 -0.000 0.000 0.194 221 K C 0.163 176.639 176.600 -0.207 0.000 1.033 221 K CA 0.971 56.964 56.287 -0.491 0.000 1.004 221 K CB -0.020 32.107 32.500 -0.622 0.000 0.798 221 K HN 0.534 nan 8.250 nan 0.000 0.495 222 H N 0.219 119.289 119.070 0.001 0.000 2.575 222 H HA 0.162 4.718 4.556 -0.000 0.000 0.267 222 H C -0.374 174.994 175.328 0.066 0.000 0.966 222 H CA -0.612 55.459 56.048 0.038 0.000 1.165 222 H CB 0.757 30.532 29.762 0.022 0.000 1.433 222 H HN -0.086 nan 8.280 nan 0.000 0.544 223 V N 3.637 123.645 119.914 0.157 0.000 2.427 223 V HA 0.115 4.234 4.120 -0.000 0.000 0.268 223 V C -2.089 174.086 176.094 0.135 0.000 1.046 223 V CA -2.006 60.371 62.300 0.129 0.000 0.970 223 V CB 0.811 32.689 31.823 0.092 0.000 1.001 223 V HN 0.069 nan 8.190 nan 0.000 0.476 224 P HA 0.243 nan 4.420 nan 0.000 0.267 224 P C -0.710 176.619 177.300 0.048 0.000 1.205 224 P CA 0.229 63.378 63.100 0.081 0.000 0.765 224 P CB 0.416 32.158 31.700 0.070 0.000 0.828 225 L N 2.953 124.209 121.223 0.055 0.000 2.354 225 L HA 0.642 4.982 4.340 -0.000 0.000 0.269 225 L C -0.478 176.429 176.870 0.062 0.000 1.005 225 L CA -1.185 53.692 54.840 0.062 0.000 0.819 225 L CB 2.261 44.389 42.059 0.115 0.000 1.311 225 L HN 0.014 nan 8.230 nan 0.000 0.423 226 V N 1.732 121.689 119.914 0.071 0.000 2.443 226 V HA 0.269 4.388 4.120 -0.000 0.000 0.293 226 V C -0.243 175.897 176.094 0.077 0.000 1.021 226 V CA -0.804 61.558 62.300 0.103 0.000 0.848 226 V CB 1.703 33.642 31.823 0.194 0.000 0.998 226 V HN 0.614 nan 8.190 nan 0.000 0.424 227 K N 5.659 126.100 120.400 0.069 0.000 2.349 227 K HA 0.439 4.758 4.320 -0.000 0.000 0.289 227 K C -0.784 175.785 176.600 -0.051 0.000 1.064 227 K CA 0.115 56.423 56.287 0.034 0.000 0.947 227 K CB 0.278 32.817 32.500 0.065 0.000 1.007 227 K HN 0.629 nan 8.250 nan 0.000 0.478 228 L N 5.061 126.148 121.223 -0.226 0.000 2.290 228 L HA 0.346 4.686 4.340 -0.000 0.000 0.284 228 L C -0.513 176.216 176.870 -0.235 0.000 1.078 228 L CA -1.114 53.431 54.840 -0.492 0.000 0.815 228 L CB 1.356 42.575 42.059 -1.400 0.000 1.162 228 L HN 0.356 nan 8.230 nan 0.000 0.435 229 V N 2.085 122.040 119.914 0.068 0.000 2.427 229 V HA 0.224 4.344 4.120 -0.000 0.000 0.286 229 V C 0.146 176.510 176.094 0.451 0.000 1.034 229 V CA -0.713 61.747 62.300 0.267 0.000 0.893 229 V CB 1.666 33.591 31.823 0.170 0.000 0.982 229 V HN 0.648 nan 8.190 nan 0.000 0.452 230 D N 2.316 122.995 120.400 0.464 0.000 2.314 230 D HA 0.116 4.756 4.640 -0.000 0.000 0.252 230 D C 0.352 176.756 176.300 0.173 0.000 1.295 230 D CA -0.279 53.947 54.000 0.377 0.000 0.995 230 D CB 0.462 41.371 40.800 0.183 0.000 1.125 230 D HN 0.570 nan 8.370 nan 0.000 0.537 231 K N -0.564 119.894 120.400 0.098 0.000 2.363 231 K HA 0.355 4.675 4.320 -0.000 0.000 0.289 231 K C 0.597 177.178 176.600 -0.032 0.000 1.063 231 K CA 0.704 56.996 56.287 0.009 0.000 0.967 231 K CB -0.120 32.382 32.500 0.004 0.000 0.987 231 K HN 0.514 nan 8.250 nan 0.000 0.473 232 G N 3.181 111.937 108.800 -0.073 0.000 2.155 232 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 232 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 232 G C 0.606 175.430 174.900 -0.127 0.000 0.983 232 G CA 0.577 45.619 45.100 -0.096 0.000 0.676 232 G HN 0.743 nan 8.290 nan 0.000 0.528 233 E N -0.876 119.240 120.200 -0.140 0.000 2.447 233 E HA 0.193 4.543 4.350 -0.000 0.000 0.195 233 E C 2.386 178.653 176.600 -0.555 0.000 1.028 233 E CA 0.407 56.675 56.400 -0.220 0.000 0.876 233 E CB 0.009 29.669 29.700 -0.067 0.000 0.885 233 E HN 0.499 nan 8.360 nan 0.000 0.500 234 L N 1.028 121.988 121.223 -0.440 0.000 2.093 234 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 234 L C 1.848 178.436 176.870 -0.470 0.000 1.085 234 L CA 1.715 56.239 54.840 -0.526 0.000 0.755 234 L CB -0.065 41.851 42.059 -0.237 0.000 0.904 234 L HN 0.012 nan 8.230 nan 0.000 0.435 235 Q N -0.691 118.928 119.800 -0.302 0.000 2.230 235 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 235 Q C 2.172 178.051 176.000 -0.201 0.000 0.963 235 Q CA 1.244 56.929 55.803 -0.196 0.000 0.866 235 Q CB -0.185 28.475 28.738 -0.130 0.000 0.931 235 Q HN 0.606 nan 8.270 nan 0.000 0.452 236 Q N -0.562 119.061 119.800 -0.295 0.000 2.435 236 Q HA 0.050 4.390 4.340 -0.000 0.000 0.207 236 Q C -0.445 175.522 176.000 -0.056 0.000 0.956 236 Q CA 0.220 55.921 55.803 -0.169 0.000 0.917 236 Q CB 0.304 28.958 28.738 -0.140 0.000 0.997 236 Q HN 0.386 nan 8.270 nan 0.000 0.497 237 F N -0.773 119.188 119.950 0.019 0.000 2.563 237 F HA 0.476 5.003 4.527 -0.000 0.000 0.316 237 F C -0.138 175.682 175.800 0.033 0.000 1.076 237 F CA -1.762 56.253 58.000 0.025 0.000 0.921 237 F CB 0.818 39.836 39.000 0.030 0.000 1.209 237 F HN -0.148 nan 8.300 nan 0.000 0.462 238 N N 0.298 119.186 118.700 0.313 0.000 2.452 238 N HA 0.200 4.940 4.740 -0.000 0.000 0.296 238 N C -0.216 175.412 175.510 0.198 0.000 1.304 238 N CA -0.238 52.927 53.050 0.192 0.000 0.956 238 N CB 0.173 38.733 38.487 0.122 0.000 1.106 238 N HN 0.692 nan 8.380 nan 0.000 0.555 239 D N -1.875 118.616 120.400 0.152 0.000 2.213 239 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 239 D C 1.701 178.053 176.300 0.086 0.000 0.961 239 D CA 0.675 54.767 54.000 0.153 0.000 0.853 239 D CB 0.064 40.958 40.800 0.157 0.000 0.967 239 D HN 0.368 nan 8.370 nan 0.000 0.496 240 Q N 0.147 119.985 119.800 0.064 0.000 2.061 240 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 240 Q C 2.209 178.208 176.000 -0.002 0.000 0.984 240 Q CA 1.143 56.963 55.803 0.029 0.000 0.846 240 Q CB -0.444 28.308 28.738 0.024 0.000 0.902 240 Q HN 0.226 nan 8.270 nan 0.000 0.421 241 R N 0.628 121.125 120.500 -0.005 0.000 2.189 241 R HA -0.000 4.340 4.340 -0.000 0.000 0.223 241 R C 2.154 178.340 176.300 -0.189 0.000 1.092 241 R CA 0.520 56.547 56.100 -0.122 0.000 0.989 241 R CB -0.207 29.975 30.300 -0.196 0.000 0.876 241 R HN 0.203 nan 8.270 nan 0.000 0.457 242 L N -0.109 121.084 121.223 -0.051 0.000 2.240 242 L HA -0.027 4.313 4.340 -0.000 0.000 0.211 242 L C 2.139 179.025 176.870 0.027 0.000 1.106 242 L CA 1.163 56.023 54.840 0.033 0.000 0.793 242 L CB -0.130 42.030 42.059 0.169 0.000 0.927 242 L HN 0.185 nan 8.230 nan 0.000 0.446 243 K N -0.041 120.336 120.400 -0.038 0.000 2.103 243 K HA -0.204 4.116 4.320 -0.000 0.000 0.204 243 K C 1.977 178.486 176.600 -0.151 0.000 1.052 243 K CA 1.327 57.553 56.287 -0.103 0.000 0.945 243 K CB 0.041 32.499 32.500 -0.070 0.000 0.722 243 K HN 0.326 nan 8.250 nan 0.000 0.443 244 E N 1.320 121.445 120.200 -0.125 0.000 2.085 244 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 244 E C 1.880 178.294 176.600 -0.311 0.000 0.994 244 E CA 1.416 57.740 56.400 -0.127 0.000 0.801 244 E CB -0.259 29.409 29.700 -0.055 0.000 0.743 244 E HN 0.245 nan 8.360 nan 0.000 0.453 245 I N 0.657 121.000 120.570 -0.378 0.000 2.208 245 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 245 I C 2.820 178.490 176.117 -0.745 0.000 1.097 245 I CA 1.251 62.144 61.300 -0.678 0.000 1.363 245 I CB -0.205 37.643 38.000 -0.253 0.000 1.051 245 I HN 0.086 nan 8.210 nan 0.000 0.413 246 R N 1.126 121.353 120.500 -0.454 0.000 2.189 246 R HA -0.128 4.212 4.340 -0.000 0.000 0.223 246 R C 2.360 178.382 176.300 -0.463 0.000 1.092 246 R CA 1.628 57.379 56.100 -0.582 0.000 0.989 246 R CB -0.660 29.226 30.300 -0.691 0.000 0.876 246 R HN 0.494 nan 8.270 nan 0.000 0.457 247 S N -0.840 114.629 115.700 -0.385 0.000 2.447 247 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 247 S C 1.540 176.004 174.600 -0.226 0.000 1.006 247 S CA 1.066 59.135 58.200 -0.218 0.000 0.957 247 S CB -0.430 62.719 63.200 -0.084 0.000 0.773 247 S HN 0.621 nan 8.310 nan 0.000 0.507 248 Y N -0.331 119.755 120.300 -0.357 0.000 2.572 248 Y HA 0.739 5.289 4.550 -0.000 0.000 0.274 248 Y C 0.690 176.348 175.900 -0.403 0.000 1.135 248 Y CA -0.728 56.938 58.100 -0.724 0.000 1.230 248 Y CB -0.152 37.857 38.460 -0.752 0.000 1.293 248 Y HN 0.322 nan 8.280 nan 0.000 0.501 249 A N 1.737 124.326 122.820 -0.385 0.000 2.249 249 A HA 0.456 4.776 4.320 -0.000 0.000 0.314 249 A C 0.684 178.179 177.584 -0.148 0.000 1.290 249 A CA -0.534 51.424 52.037 -0.132 0.000 0.893 249 A CB 0.074 19.046 19.000 -0.047 0.000 1.165 249 A HN 0.578 nan 8.150 nan 0.000 0.530 250 I N 2.571 123.082 120.570 -0.097 0.000 2.614 250 I HA 0.020 4.190 4.170 -0.000 0.000 0.258 250 I C 1.237 177.365 176.117 0.020 0.000 1.189 250 I CA 1.397 62.618 61.300 -0.131 0.000 1.462 250 I CB 0.166 38.121 38.000 -0.075 0.000 1.092 250 I HN 0.594 nan 8.210 nan 0.000 0.442 251 G N 0.295 109.164 108.800 0.116 0.000 2.416 251 G HA2 0.558 4.518 3.960 -0.000 0.000 0.329 251 G HA3 0.558 4.518 3.960 -0.000 0.000 0.329 251 G C -1.728 173.263 174.900 0.151 0.000 1.173 251 G CA -0.430 44.755 45.100 0.142 0.000 0.929 251 G HN 0.035 nan 8.290 nan 0.000 0.475 252 L N 1.464 122.672 121.223 -0.025 0.000 2.346 252 L HA 0.787 5.127 4.340 -0.000 0.000 0.276 252 L C 0.468 177.327 176.870 -0.018 0.000 1.006 252 L CA -0.446 54.274 54.840 -0.200 0.000 0.817 252 L CB 2.293 43.927 42.059 -0.709 0.000 1.272 252 L HN 0.587 nan 8.230 nan 0.000 0.421 253 G N 4.677 113.510 108.800 0.055 0.000 3.678 253 G HA2 0.514 4.474 3.960 -0.000 0.000 0.344 253 G HA3 0.514 4.474 3.960 -0.000 0.000 0.344 253 G C -2.935 172.081 174.900 0.192 0.000 1.450 253 G CA -0.925 44.288 45.100 0.187 0.000 1.078 253 G HN 0.366 nan 8.290 nan 0.000 0.474 254 P HA 0.197 nan 4.420 nan 0.000 0.279 254 P C -0.300 176.878 177.300 -0.203 0.000 1.252 254 P CA -0.629 62.493 63.100 0.036 0.000 0.811 254 P CB 1.506 33.188 31.700 -0.030 0.000 1.035 255 D N 0.839 120.958 120.400 -0.469 0.000 2.533 255 D HA -0.133 4.507 4.640 -0.000 0.000 0.236 255 D C 0.983 177.101 176.300 -0.303 0.000 1.137 255 D CA 0.367 53.952 54.000 -0.692 0.000 0.867 255 D CB 0.368 40.914 40.800 -0.424 0.000 1.170 255 D HN 0.445 nan 8.370 nan 0.000 0.474 256 Y N 1.298 121.401 120.300 -0.328 0.000 2.421 256 Y HA -0.130 4.420 4.550 -0.000 0.000 0.292 256 Y C 2.067 177.923 175.900 -0.074 0.000 1.136 256 Y CA 1.336 59.349 58.100 -0.144 0.000 1.255 256 Y CB -0.549 37.840 38.460 -0.117 0.000 0.991 256 Y HN 0.319 nan 8.280 nan 0.000 0.552 257 T N -3.498 110.622 114.554 -0.725 0.000 3.085 257 T HA -0.060 4.290 4.350 -0.000 0.000 0.263 257 T C 0.970 175.519 174.700 -0.253 0.000 1.127 257 T CA 0.865 62.619 62.100 -0.576 0.000 1.103 257 T CB -0.323 68.186 68.868 -0.597 0.000 0.921 257 T HN 0.367 nan 8.240 nan 0.000 0.510 258 D N 0.895 121.179 120.400 -0.194 0.000 2.349 258 D HA 0.194 4.834 4.640 -0.000 0.000 0.215 258 D C 0.426 176.690 176.300 -0.061 0.000 1.016 258 D CA 0.146 54.074 54.000 -0.121 0.000 0.870 258 D CB 0.141 40.863 40.800 -0.130 0.000 0.917 258 D HN 0.433 nan 8.370 nan 0.000 0.524 259 L N 1.675 122.896 121.223 -0.002 0.000 2.281 259 L HA 0.182 4.522 4.340 -0.000 0.000 0.285 259 L C 1.079 178.013 176.870 0.106 0.000 1.074 259 L CA -0.231 54.659 54.840 0.083 0.000 0.817 259 L CB 1.186 43.368 42.059 0.205 0.000 1.168 259 L HN -0.054 nan 8.230 nan 0.000 0.434 260 T N -1.794 112.711 114.554 -0.083 0.000 2.893 260 T HA 0.199 4.549 4.350 -0.000 0.000 0.279 260 T C 0.760 174.973 174.700 -0.811 0.000 0.991 260 T CA -0.687 61.220 62.100 -0.322 0.000 0.950 260 T CB 1.751 70.504 68.868 -0.192 0.000 1.223 260 T HN 0.612 nan 8.240 nan 0.000 0.585 261 E N -0.012 119.611 120.200 -0.962 0.000 2.158 261 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 261 E C 2.123 178.577 176.600 -0.244 0.000 0.982 261 E CA 1.062 57.023 56.400 -0.732 0.000 0.823 261 E CB 0.008 29.436 29.700 -0.453 0.000 0.766 261 E HN 0.798 nan 8.360 nan 0.000 0.468 262 Q N 0.627 120.304 119.800 -0.205 0.000 2.083 262 Q HA -0.153 4.186 4.340 -0.000 0.000 0.198 262 Q C 1.731 177.743 176.000 0.020 0.000 0.969 262 Q CA 1.693 57.442 55.803 -0.090 0.000 0.838 262 Q CB -0.502 28.178 28.738 -0.097 0.000 0.900 262 Q HN 0.152 nan 8.270 nan 0.000 0.436 263 N N 0.563 119.257 118.700 -0.011 0.000 2.270 263 N HA -0.097 4.643 4.740 -0.000 0.000 0.181 263 N C 1.363 176.925 175.510 0.087 0.000 1.016 263 N CA 1.786 54.875 53.050 0.065 0.000 0.870 263 N CB -0.853 37.649 38.487 0.024 0.000 0.979 263 N HN 0.205 nan 8.380 nan 0.000 0.431 264 T N -0.055 114.531 114.554 0.052 0.000 2.708 264 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 264 T C 1.344 176.064 174.700 0.033 0.000 1.037 264 T CA 1.723 63.861 62.100 0.063 0.000 1.146 264 T CB -0.563 68.395 68.868 0.150 0.000 0.865 264 T HN 0.354 nan 8.240 nan 0.000 0.435 265 H N -0.191 118.892 119.070 0.021 0.000 2.352 265 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 265 H C 2.246 177.610 175.328 0.061 0.000 1.097 265 H CA 1.787 57.885 56.048 0.082 0.000 1.311 265 H CB -0.377 29.497 29.762 0.187 0.000 1.377 265 H HN 0.430 nan 8.280 nan 0.000 0.504 266 H N 0.207 119.342 119.070 0.108 0.000 2.321 266 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 266 H C 2.058 177.406 175.328 0.033 0.000 1.087 266 H CA 1.577 57.665 56.048 0.066 0.000 1.319 266 H CB -0.389 29.405 29.762 0.054 0.000 1.379 266 H HN 0.258 nan 8.280 nan 0.000 0.501 267 L N -0.132 121.034 121.223 -0.094 0.000 2.093 267 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 267 L C 2.447 179.274 176.870 -0.072 0.000 1.085 267 L CA 1.087 55.883 54.840 -0.073 0.000 0.755 267 L CB -0.320 41.684 42.059 -0.091 0.000 0.904 267 L HN 0.172 nan 8.230 nan 0.000 0.435 268 K N -0.092 120.127 120.400 -0.302 0.000 2.148 268 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 268 K C 1.593 177.867 176.600 -0.544 0.000 1.050 268 K CA 1.032 56.937 56.287 -0.637 0.000 0.942 268 K CB -0.348 31.271 32.500 -1.469 0.000 0.724 268 K HN 0.291 nan 8.250 nan 0.000 0.446 269 D N 0.997 121.228 120.400 -0.282 0.000 2.178 269 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 269 D C 1.789 178.044 176.300 -0.075 0.000 0.974 269 D CA 0.686 54.661 54.000 -0.042 0.000 0.841 269 D CB 0.017 40.876 40.800 0.098 0.000 0.953 269 D HN 0.141 nan 8.370 nan 0.000 0.478 270 L N -0.572 120.553 121.223 -0.163 0.000 2.552 270 L HA 0.101 4.441 4.340 -0.000 0.000 0.227 270 L C 1.412 178.092 176.870 -0.316 0.000 1.146 270 L CA 0.533 55.252 54.840 -0.201 0.000 0.858 270 L CB -0.069 41.879 42.059 -0.185 0.000 0.969 270 L HN 0.130 nan 8.230 nan 0.000 0.451 271 G N -0.918 107.734 108.800 -0.248 0.000 2.134 271 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.209 271 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.209 271 G C 0.038 174.644 174.900 -0.490 0.000 0.993 271 G CA -0.651 44.290 45.100 -0.266 0.000 0.669 271 G HN 0.094 nan 8.290 nan 0.000 0.519 272 F N 0.413 120.195 119.950 -0.278 0.000 2.410 272 F HA 0.607 5.134 4.527 -0.000 0.000 0.334 272 F C 1.365 177.031 175.800 -0.223 0.000 1.134 272 F CA -0.549 57.294 58.000 -0.262 0.000 1.227 272 F CB 0.679 39.544 39.000 -0.225 0.000 1.194 272 F HN -0.009 nan 8.300 nan 0.000 0.571 273 I N 2.954 123.541 120.570 0.027 0.000 2.342 273 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 273 I C -0.785 175.201 176.117 -0.218 0.000 1.010 273 I CA -0.535 60.700 61.300 -0.109 0.000 1.308 273 I CB 0.897 38.811 38.000 -0.144 0.000 1.400 273 I HN 0.095 nan 8.210 nan 0.000 0.488 274 V N 6.300 126.067 119.914 -0.246 0.000 2.357 274 V HA 0.297 4.417 4.120 -0.000 0.000 0.284 274 V C -0.506 175.565 176.094 -0.039 0.000 1.018 274 V CA -0.529 61.684 62.300 -0.144 0.000 0.841 274 V CB 0.852 32.640 31.823 -0.059 0.000 0.991 274 V HN 0.666 nan 8.190 nan 0.000 0.437 275 H N 5.610 124.757 119.070 0.129 0.000 2.716 275 H HA 0.317 4.873 4.556 -0.000 0.000 0.260 275 H C -2.618 172.882 175.328 0.286 0.000 1.280 275 H CA -1.852 54.291 56.048 0.158 0.000 1.506 275 H CB 1.902 31.740 29.762 0.126 0.000 1.514 275 H HN 0.480 nan 8.280 nan 0.000 0.502 276 P HA 0.000 nan 4.420 nan 0.000 0.275 276 P C -0.867 176.620 177.300 0.311 0.000 1.228 276 P CA -0.093 63.152 63.100 0.242 0.000 0.786 276 P CB 1.189 32.984 31.700 0.158 0.000 0.927 277 Y N -1.458 118.895 120.300 0.089 0.000 2.675 277 Y HA 0.590 5.140 4.550 -0.000 0.000 0.328 277 Y C 0.057 175.954 175.900 -0.005 0.000 1.092 277 Y CA -1.261 56.797 58.100 -0.070 0.000 1.190 277 Y CB -0.481 37.696 38.460 -0.471 0.000 1.350 277 Y HN 0.147 nan 8.280 nan 0.000 0.525 278 T N 2.356 116.933 114.554 0.038 0.000 2.765 278 T HA 0.288 4.638 4.350 -0.000 0.000 0.284 278 T C -0.304 174.196 174.700 -0.333 0.000 0.946 278 T CA -0.304 61.697 62.100 -0.165 0.000 1.185 278 T CB -0.551 68.129 68.868 -0.313 0.000 0.887 278 T HN 0.514 nan 8.240 nan 0.000 0.532 279 V N 4.828 124.480 119.914 -0.436 0.000 2.318 279 V HA 0.267 4.387 4.120 -0.000 0.000 0.271 279 V C 0.633 176.529 176.094 -0.330 0.000 1.030 279 V CA -0.722 61.174 62.300 -0.674 0.000 0.844 279 V CB 0.825 32.289 31.823 -0.599 0.000 1.015 279 V HN 0.775 nan 8.190 nan 0.000 0.460 280 N N 2.139 120.701 118.700 -0.229 0.000 2.227 280 N HA 0.107 4.847 4.740 -0.000 0.000 0.196 280 N C 0.319 175.808 175.510 -0.036 0.000 1.142 280 N CA 0.068 53.128 53.050 0.017 0.000 0.887 280 N CB 0.906 39.505 38.487 0.186 0.000 1.022 280 N HN 0.611 nan 8.380 nan 0.000 0.500 281 E N 0.587 120.731 120.200 -0.094 0.000 2.179 281 E HA 0.225 4.575 4.350 -0.000 0.000 0.275 281 E C 0.421 176.986 176.600 -0.057 0.000 0.945 281 E CA -0.379 55.979 56.400 -0.070 0.000 0.792 281 E CB 2.222 31.901 29.700 -0.036 0.000 1.125 281 E HN -0.060 nan 8.360 nan 0.000 0.397 282 K N 1.198 121.573 120.400 -0.042 0.000 2.209 282 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 282 K C 1.646 178.230 176.600 -0.027 0.000 1.048 282 K CA 1.203 57.476 56.287 -0.024 0.000 0.940 282 K CB 0.093 32.577 32.500 -0.027 0.000 0.729 282 K HN 0.482 nan 8.250 nan 0.000 0.451 283 A N 1.563 124.368 122.820 -0.026 0.000 1.930 283 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 283 A C 1.618 179.185 177.584 -0.028 0.000 1.176 283 A CA 1.337 53.361 52.037 -0.022 0.000 0.632 283 A CB -0.147 18.848 19.000 -0.009 0.000 0.819 283 A HN 0.185 nan 8.150 nan 0.000 0.445 284 D N -0.117 120.272 120.400 -0.018 0.000 2.117 284 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 284 D C 2.017 178.277 176.300 -0.067 0.000 0.982 284 D CA 1.397 55.390 54.000 -0.012 0.000 0.828 284 D CB -0.307 40.509 40.800 0.027 0.000 0.967 284 D HN 0.470 nan 8.370 nan 0.000 0.464 285 M N 0.182 119.744 119.600 -0.063 0.000 2.082 285 M HA -0.186 4.294 4.480 -0.000 0.000 0.258 285 M C 2.331 178.618 176.300 -0.021 0.000 1.069 285 M CA 1.135 56.433 55.300 -0.003 0.000 1.102 285 M CB -0.262 32.404 32.600 0.111 0.000 1.336 285 M HN 0.002 nan 8.290 nan 0.000 0.404 286 L N 0.059 121.244 121.223 -0.062 0.000 2.141 286 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 286 L C 2.492 179.287 176.870 -0.125 0.000 1.094 286 L CA 1.617 56.397 54.840 -0.100 0.000 0.763 286 L CB -0.507 41.506 42.059 -0.076 0.000 0.908 286 L HN 0.166 nan 8.230 nan 0.000 0.437 287 R N -0.482 119.923 120.500 -0.159 0.000 2.075 287 R HA -0.156 4.184 4.340 -0.000 0.000 0.230 287 R C 2.236 178.215 176.300 -0.535 0.000 1.140 287 R CA 2.181 58.101 56.100 -0.301 0.000 0.928 287 R CB -0.561 29.569 30.300 -0.283 0.000 0.834 287 R HN 0.391 nan 8.270 nan 0.000 0.429 288 L N 0.811 121.765 121.223 -0.449 0.000 2.131 288 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 288 L C 2.200 179.057 176.870 -0.022 0.000 1.092 288 L CA 1.555 56.190 54.840 -0.340 0.000 0.759 288 L CB -0.636 41.382 42.059 -0.068 0.000 0.903 288 L HN 0.412 nan 8.230 nan 0.000 0.435 289 N N 0.029 118.712 118.700 -0.029 0.000 2.149 289 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 289 N C 1.716 177.346 175.510 0.200 0.000 1.019 289 N CA 1.078 54.128 53.050 0.001 0.000 0.857 289 N CB 0.011 38.221 38.487 -0.462 0.000 0.997 289 N HN 0.373 nan 8.380 nan 0.000 0.426 290 K N -0.135 120.327 120.400 0.104 0.000 2.228 290 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 290 K C 1.354 178.197 176.600 0.404 0.000 1.051 290 K CA 0.621 57.035 56.287 0.212 0.000 0.960 290 K CB 0.031 32.609 32.500 0.129 0.000 0.743 290 K HN 0.207 nan 8.250 nan 0.000 0.458 291 Y N 0.245 120.695 120.300 0.250 0.000 2.224 291 Y HA -0.064 4.486 4.550 -0.000 0.000 0.289 291 Y C 1.712 177.817 175.900 0.342 0.000 1.146 291 Y CA 1.125 59.406 58.100 0.301 0.000 1.182 291 Y CB -0.515 38.081 38.460 0.227 0.000 0.983 291 Y HN 0.277 nan 8.280 nan 0.000 0.524 292 G N -0.188 108.910 108.800 0.497 0.000 2.237 292 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.153 292 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.153 292 G C 0.007 175.090 174.900 0.305 0.000 1.039 292 G CA -0.117 45.252 45.100 0.448 0.000 0.719 292 G HN 0.428 nan 8.290 nan 0.000 0.491 293 V N -2.502 117.632 119.914 0.367 0.000 3.237 293 V HA 0.609 4.729 4.120 -0.000 0.000 0.305 293 V C 0.951 177.260 176.094 0.359 0.000 1.096 293 V CA 0.926 63.408 62.300 0.303 0.000 1.130 293 V CB 1.106 33.112 31.823 0.306 0.000 1.048 293 V HN 0.142 nan 8.190 nan 0.000 0.484 294 D N 1.167 121.739 120.400 0.288 0.000 2.369 294 D HA 0.512 5.152 4.640 -0.000 0.000 0.211 294 D C 0.587 177.192 176.300 0.509 0.000 1.077 294 D CA 1.197 55.367 54.000 0.283 0.000 0.842 294 D CB 0.587 41.485 40.800 0.164 0.000 0.947 294 D HN 1.263 nan 8.370 nan 0.000 0.509 295 G N -0.322 108.824 108.800 0.577 0.000 2.361 295 G HA2 0.327 4.287 3.960 -0.000 0.000 0.305 295 G HA3 0.327 4.287 3.960 -0.000 0.000 0.305 295 G C -1.588 173.344 174.900 0.052 0.000 1.367 295 G CA -0.459 44.871 45.100 0.382 0.000 0.951 295 G HN 0.416 nan 8.290 nan 0.000 0.615 296 V N -2.488 117.203 119.914 -0.371 0.000 2.962 296 V HA 0.885 5.005 4.120 -0.000 0.000 0.313 296 V C -0.533 175.275 176.094 -0.477 0.000 1.099 296 V CA -1.493 60.556 62.300 -0.418 0.000 0.971 296 V CB 1.797 33.241 31.823 -0.632 0.000 1.028 296 V HN 0.891 nan 8.190 nan 0.000 0.430 297 F N 1.835 121.608 119.950 -0.294 0.000 2.445 297 F HA 0.646 5.173 4.527 -0.000 0.000 0.359 297 F C 0.838 176.466 175.800 -0.286 0.000 1.101 297 F CA 0.375 58.218 58.000 -0.262 0.000 1.177 297 F CB 1.426 40.310 39.000 -0.193 0.000 1.110 297 F HN 0.796 nan 8.300 nan 0.000 0.522 298 T N 2.533 117.032 114.554 -0.091 0.000 2.912 298 T HA 0.261 4.611 4.350 -0.000 0.000 0.299 298 T C 0.624 175.253 174.700 -0.118 0.000 1.052 298 T CA -0.813 61.212 62.100 -0.125 0.000 0.996 298 T CB 0.927 69.712 68.868 -0.138 0.000 1.070 298 T HN 0.467 nan 8.240 nan 0.000 0.465 299 N N 2.102 120.669 118.700 -0.222 0.000 2.515 299 N HA 0.143 4.883 4.740 -0.000 0.000 0.185 299 N C -0.694 174.219 175.510 -0.995 0.000 1.109 299 N CA 0.545 53.261 53.050 -0.557 0.000 0.903 299 N CB -0.051 38.018 38.487 -0.697 0.000 0.969 299 N HN 0.534 nan 8.380 nan 0.000 0.450 300 F N -0.628 119.184 119.950 -0.230 0.000 2.686 300 F HA 0.453 4.980 4.527 -0.000 0.000 0.365 300 F C 0.927 176.667 175.800 -0.099 0.000 1.196 300 F CA -0.955 56.887 58.000 -0.264 0.000 1.198 300 F CB 0.665 39.543 39.000 -0.203 0.000 1.454 300 F HN -0.169 nan 8.300 nan 0.000 0.539 301 A N 0.764 123.597 122.820 0.021 0.000 1.930 301 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 301 A C 2.115 179.776 177.584 0.129 0.000 1.175 301 A CA 1.986 54.068 52.037 0.075 0.000 0.627 301 A CB -0.395 18.622 19.000 0.030 0.000 0.815 301 A HN 0.636 nan 8.150 nan 0.000 0.443 302 D N 0.400 120.892 120.400 0.153 0.000 2.149 302 D HA -0.207 4.432 4.640 -0.000 0.000 0.198 302 D C 1.607 177.979 176.300 0.120 0.000 0.990 302 D CA 1.665 55.751 54.000 0.144 0.000 0.839 302 D CB -0.566 40.352 40.800 0.197 0.000 0.948 302 D HN 0.483 nan 8.370 nan 0.000 0.460 303 K N -0.953 119.539 120.400 0.154 0.000 2.097 303 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 303 K C 2.175 178.842 176.600 0.111 0.000 1.050 303 K CA 1.013 57.366 56.287 0.110 0.000 0.938 303 K CB -0.314 32.247 32.500 0.101 0.000 0.718 303 K HN 0.157 nan 8.250 nan 0.000 0.442 304 Y N 2.078 122.375 120.300 -0.005 0.000 2.220 304 Y HA -0.097 4.453 4.550 -0.000 0.000 0.291 304 Y C 1.672 177.547 175.900 -0.042 0.000 1.129 304 Y CA 1.357 59.432 58.100 -0.042 0.000 1.161 304 Y CB 0.152 38.586 38.460 -0.045 0.000 0.997 304 Y HN -0.133 nan 8.280 nan 0.000 0.522 305 K N -0.044 120.312 120.400 -0.073 0.000 2.217 305 K HA -0.138 4.182 4.320 -0.000 0.000 0.202 305 K C 1.867 178.395 176.600 -0.120 0.000 1.051 305 K CA 1.385 57.591 56.287 -0.135 0.000 0.952 305 K CB -0.041 32.439 32.500 -0.033 0.000 0.736 305 K HN 0.401 nan 8.250 nan 0.000 0.453 306 E N 0.346 120.502 120.200 -0.072 0.000 2.072 306 E HA -0.149 4.200 4.350 -0.000 0.000 0.191 306 E C 1.923 178.458 176.600 -0.108 0.000 0.985 306 E CA 1.009 57.370 56.400 -0.064 0.000 0.801 306 E CB 0.084 29.770 29.700 -0.023 0.000 0.750 306 E HN -0.007 nan 8.360 nan 0.000 0.452 307 V N 1.165 120.989 119.914 -0.150 0.000 2.407 307 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 307 V C 2.127 178.046 176.094 -0.292 0.000 1.055 307 V CA 1.447 63.631 62.300 -0.194 0.000 1.049 307 V CB -0.342 31.386 31.823 -0.158 0.000 0.662 307 V HN 0.280 nan 8.190 nan 0.000 0.455 308 I N -0.437 119.884 120.570 -0.415 0.000 2.163 308 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 308 I C 2.535 178.558 176.117 -0.157 0.000 1.085 308 I CA 1.717 62.810 61.300 -0.344 0.000 1.347 308 I CB -0.456 37.344 38.000 -0.333 0.000 1.044 308 I HN 0.243 nan 8.210 nan 0.000 0.408 309 K N 0.515 120.841 120.400 -0.124 0.000 2.097 309 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 309 K C 0.829 177.394 176.600 -0.059 0.000 1.049 309 K CA 0.952 57.198 56.287 -0.069 0.000 0.933 309 K CB -0.112 32.355 32.500 -0.055 0.000 0.717 309 K HN 0.418 nan 8.250 nan 0.000 0.442 310 E N 0.000 120.153 120.200 -0.078 0.000 2.725 310 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 310 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 310 E CB 0.000 29.660 29.700 -0.066 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440