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_A 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 0.000 176.131 176.000 0.218 0.000 1.003 44 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 44 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 45 W N 1.482 122.724 121.300 -0.097 0.000 2.839 45 W HA 0.457 5.117 4.660 0.000 0.000 0.334 45 W C -0.120 176.345 176.519 -0.091 0.000 1.064 45 W CA -0.730 56.585 57.345 -0.050 0.000 1.236 45 W CB 1.059 30.504 29.460 -0.026 0.000 1.405 45 W HN 0.226 nan 8.180 nan 0.000 0.478 46 H N 2.085 121.224 119.070 0.115 0.000 2.764 46 H HA 0.266 4.822 4.556 0.000 0.000 0.341 46 H C 0.679 176.027 175.328 0.033 0.000 1.072 46 H CA 0.910 56.983 56.048 0.042 0.000 1.444 46 H CB 0.923 30.675 29.762 -0.017 0.000 1.458 46 H HN 0.264 nan 8.280 nan 0.000 0.572 47 T N 0.655 115.290 114.554 0.136 0.000 2.922 47 T HA 0.188 4.538 4.350 -0.000 0.000 0.281 47 T C 0.581 175.339 174.700 0.097 0.000 1.005 47 T CA -1.256 60.896 62.100 0.087 0.000 0.982 47 T CB 0.965 69.862 68.868 0.048 0.000 1.158 47 T HN 0.425 nan 8.240 nan 0.000 0.566 48 N N 0.521 119.279 118.700 0.097 0.000 2.374 48 N HA 0.073 4.813 4.740 -0.000 0.000 0.241 48 N C 1.014 176.592 175.510 0.114 0.000 1.262 48 N CA -0.081 53.051 53.050 0.137 0.000 0.880 48 N CB 0.369 38.961 38.487 0.175 0.000 1.105 48 N HN 0.520 nan 8.380 nan 0.000 0.438 49 L N 0.544 121.844 121.223 0.128 0.000 2.418 49 L HA -0.060 4.280 4.340 -0.000 0.000 0.218 49 L C 2.106 179.026 176.870 0.084 0.000 1.125 49 L CA 0.699 55.602 54.840 0.105 0.000 0.835 49 L CB -0.485 41.641 42.059 0.111 0.000 0.953 49 L HN 0.638 nan 8.230 nan 0.000 0.454 50 T N -3.717 110.887 114.554 0.083 0.000 3.035 50 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 50 T C 1.015 175.722 174.700 0.011 0.000 1.109 50 T CA 0.641 62.751 62.100 0.016 0.000 1.119 50 T CB -0.309 68.553 68.868 -0.010 0.000 0.900 50 T HN 0.341 nan 8.240 nan 0.000 0.503 51 N N 1.280 119.999 118.700 0.032 0.000 2.814 51 N HA -0.152 4.588 4.740 -0.000 0.000 0.247 51 N C -1.215 174.304 175.510 0.014 0.000 1.089 51 N CA 0.502 53.564 53.050 0.021 0.000 0.682 51 N CB -1.554 36.941 38.487 0.014 0.000 0.970 51 N HN 0.787 nan 8.380 nan 0.000 0.554 52 E N -0.676 119.540 120.200 0.027 0.000 2.266 52 E HA 0.363 4.713 4.350 -0.000 0.000 0.268 52 E C 0.695 177.288 176.600 -0.011 0.000 0.879 52 E CA -0.949 55.466 56.400 0.025 0.000 0.762 52 E CB 1.400 31.138 29.700 0.062 0.000 1.199 52 E HN 0.191 nan 8.360 nan 0.000 0.422 53 R N 1.721 122.172 120.500 -0.081 0.000 2.090 53 R HA 0.062 4.402 4.340 -0.000 0.000 0.228 53 R C -0.371 175.642 176.300 -0.478 0.000 1.110 53 R CA 1.453 57.376 56.100 -0.295 0.000 0.973 53 R CB 0.208 30.281 30.300 -0.378 0.000 0.869 53 R HN 0.383 nan 8.270 nan 0.000 0.440 54 F N -0.265 119.734 119.950 0.082 0.000 2.499 54 F HA 0.358 4.885 4.527 -0.000 0.000 0.333 54 F C -0.064 175.819 175.800 0.139 0.000 1.138 54 F CA -0.829 57.244 58.000 0.120 0.000 0.945 54 F CB 1.841 40.859 39.000 0.031 0.000 1.181 54 F HN -0.261 nan 8.300 nan 0.000 0.435 55 T N 1.843 116.597 114.554 0.333 0.000 2.882 55 T HA 0.433 4.783 4.350 -0.000 0.000 0.287 55 T C -0.161 174.664 174.700 0.208 0.000 0.992 55 T CA -0.189 62.047 62.100 0.226 0.000 1.076 55 T CB 0.548 69.543 68.868 0.211 0.000 0.961 55 T HN 0.566 nan 8.240 nan 0.000 0.490 56 T N 6.069 120.738 114.554 0.192 0.000 2.853 56 T HA 0.415 4.765 4.350 -0.000 0.000 0.317 56 T C 0.113 174.836 174.700 0.038 0.000 1.059 56 T CA -0.348 61.846 62.100 0.156 0.000 0.954 56 T CB -0.307 68.698 68.868 0.229 0.000 0.994 56 T HN 0.494 nan 8.240 nan 0.000 0.479 57 I N 2.999 123.466 120.570 -0.173 0.000 2.308 57 I HA 0.331 4.501 4.170 -0.000 0.000 0.293 57 I C 0.933 176.999 176.117 -0.086 0.000 1.078 57 I CA -0.505 60.656 61.300 -0.232 0.000 1.292 57 I CB 0.556 38.029 38.000 -0.878 0.000 1.423 57 I HN 0.565 nan 8.210 nan 0.000 0.493 58 A N 6.535 129.368 122.820 0.022 0.000 2.545 58 A HA 0.028 4.348 4.320 -0.000 0.000 0.297 58 A C 0.364 178.007 177.584 0.097 0.000 1.340 58 A CA -0.191 51.872 52.037 0.043 0.000 1.016 58 A CB -0.600 18.426 19.000 0.042 0.000 1.122 58 A HN 0.764 nan 8.150 nan 0.000 0.537 59 H N 3.447 122.511 119.070 -0.010 0.000 3.138 59 H HA 0.045 4.601 4.556 -0.000 0.000 0.275 59 H C 0.341 175.627 175.328 -0.070 0.000 0.997 59 H CA 0.591 56.651 56.048 0.020 0.000 1.460 59 H CB -0.036 29.721 29.762 -0.008 0.000 1.524 59 H HN 0.881 nan 8.280 nan 0.000 0.532 60 R N 2.455 122.809 120.500 -0.243 0.000 3.770 60 R HA -0.234 4.106 4.340 -0.000 0.000 0.305 60 R C 0.889 177.075 176.300 -0.191 0.000 1.184 60 R CA 0.477 56.321 56.100 -0.428 0.000 0.823 60 R CB -2.163 27.561 30.300 -0.961 0.000 1.285 60 R HN 1.061 nan 8.270 nan 0.000 0.499 61 G N -0.298 108.574 108.800 0.119 0.000 2.584 61 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.229 61 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.229 61 G C 0.009 174.858 174.900 -0.085 0.000 1.320 61 G CA 0.116 45.277 45.100 0.102 0.000 0.891 61 G HN 0.971 nan 8.290 nan 0.000 0.573 62 A N -0.096 122.650 122.820 -0.123 0.000 3.026 62 A HA 0.623 4.943 4.320 -0.000 0.000 0.272 62 A C 1.685 179.045 177.584 -0.372 0.000 1.782 62 A CA 1.596 53.519 52.037 -0.189 0.000 1.451 62 A CB -0.308 18.661 19.000 -0.051 0.000 1.081 62 A HN 2.090 nan 8.150 nan 0.000 0.611 63 S N 1.604 117.049 115.700 -0.426 0.000 2.461 63 S HA 0.001 4.471 4.470 -0.000 0.000 0.228 63 S C 1.941 176.225 174.600 -0.526 0.000 1.005 63 S CA 1.465 59.408 58.200 -0.428 0.000 0.942 63 S CB -0.212 62.803 63.200 -0.307 0.000 0.776 63 S HN 0.790 nan 8.310 nan 0.000 0.514 64 G N -0.303 107.921 108.800 -0.959 0.000 2.422 64 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.218 64 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.218 64 G C 0.867 175.216 174.900 -0.918 0.000 1.146 64 G CA 0.855 45.113 45.100 -1.403 0.000 0.769 64 G HN 0.649 nan 8.290 nan 0.000 0.547 65 Y N -0.074 119.910 120.300 -0.526 0.000 2.445 65 Y HA 0.659 5.209 4.550 -0.000 0.000 0.247 65 Y C 0.953 176.611 175.900 -0.403 0.000 1.129 65 Y CA -0.640 57.199 58.100 -0.436 0.000 1.251 65 Y CB 0.346 38.590 38.460 -0.360 0.000 1.176 65 Y HN 0.318 nan 8.280 nan 0.000 0.522 66 A N 0.263 122.571 122.820 -0.853 0.000 2.604 66 A HA 0.613 4.933 4.320 -0.000 0.000 0.295 66 A C -3.016 173.589 177.584 -1.632 0.000 1.067 66 A CA -1.759 49.422 52.037 -1.426 0.000 0.683 66 A CB 1.077 19.619 19.000 -0.763 0.000 1.281 66 A HN -0.195 nan 8.150 nan 0.000 0.407 67 P HA 0.126 nan 4.420 nan 0.000 0.261 67 P C -0.078 177.020 177.300 -0.337 0.000 1.203 67 P CA 0.421 63.065 63.100 -0.760 0.000 0.767 67 P CB 0.022 31.446 31.700 -0.461 0.000 0.785 68 E N 3.963 124.123 120.200 -0.067 0.000 2.508 68 E HA -0.176 4.174 4.350 -0.000 0.000 0.266 68 E C -0.184 176.267 176.600 -0.248 0.000 1.010 68 E CA -0.143 56.114 56.400 -0.239 0.000 0.955 68 E CB -0.448 29.136 29.700 -0.194 0.000 0.946 68 E HN 0.451 nan 8.360 nan 0.000 0.454 69 H N -0.164 118.701 119.070 -0.342 0.000 2.604 69 H HA -0.160 4.396 4.556 -0.000 0.000 0.321 69 H C -0.325 174.744 175.328 -0.431 0.000 1.132 69 H CA 1.360 57.162 56.048 -0.409 0.000 1.129 69 H CB -2.221 27.496 29.762 -0.075 0.000 1.526 69 H HN 0.783 nan 8.280 nan 0.000 0.415 70 T N -4.439 109.802 114.554 -0.523 0.000 2.907 70 T HA 0.508 4.858 4.350 -0.000 0.000 0.290 70 T C 1.145 175.755 174.700 -0.149 0.000 1.066 70 T CA -0.969 60.957 62.100 -0.289 0.000 1.012 70 T CB 1.289 70.035 68.868 -0.204 0.000 1.184 70 T HN -0.133 nan 8.240 nan 0.000 0.522 71 F N 0.911 120.862 119.950 0.001 0.000 2.126 71 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 71 F C 2.697 178.562 175.800 0.110 0.000 1.096 71 F CA 1.127 59.232 58.000 0.175 0.000 1.255 71 F CB -1.441 37.649 39.000 0.151 0.000 0.997 71 F HN 0.584 nan 8.300 nan 0.000 0.479 72 Q N 0.046 119.964 119.800 0.197 0.000 2.096 72 Q HA -0.208 4.132 4.340 -0.000 0.000 0.208 72 Q C 2.460 178.440 176.000 -0.033 0.000 0.993 72 Q CA 2.394 58.242 55.803 0.074 0.000 0.862 72 Q CB -0.778 27.939 28.738 -0.035 0.000 0.915 72 Q HN 0.381 nan 8.270 nan 0.000 0.416 73 A N -0.947 121.756 122.820 -0.195 0.000 1.897 73 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 73 A C 1.622 179.157 177.584 -0.083 0.000 1.181 73 A CA 1.125 53.003 52.037 -0.265 0.000 0.620 73 A CB -0.601 18.122 19.000 -0.463 0.000 0.821 73 A HN 0.385 nan 8.150 nan 0.000 0.443 74 Y N 0.689 121.001 120.300 0.020 0.000 2.220 74 Y HA -0.095 4.455 4.550 -0.000 0.000 0.291 74 Y C 2.146 178.000 175.900 -0.076 0.000 1.129 74 Y CA 0.563 58.610 58.100 -0.087 0.000 1.161 74 Y CB -0.823 37.564 38.460 -0.121 0.000 0.997 74 Y HN 0.289 nan 8.280 nan 0.000 0.522 75 D N 0.292 120.881 120.400 0.314 0.000 2.133 75 D HA -0.217 4.423 4.640 -0.000 0.000 0.192 75 D C 2.133 178.533 176.300 0.167 0.000 1.001 75 D CA 1.709 55.886 54.000 0.295 0.000 0.844 75 D CB -0.211 40.739 40.800 0.249 0.000 0.944 75 D HN 0.252 nan 8.370 nan 0.000 0.447 76 K N 0.305 120.771 120.400 0.110 0.000 2.025 76 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 76 K C 2.142 178.778 176.600 0.061 0.000 1.049 76 K CA 1.648 57.977 56.287 0.070 0.000 0.933 76 K CB -0.021 32.508 32.500 0.048 0.000 0.714 76 K HN 0.152 nan 8.250 nan 0.000 0.438 77 S N -0.880 114.856 115.700 0.060 0.000 2.428 77 S HA -0.139 4.331 4.470 -0.000 0.000 0.230 77 S C 1.957 176.590 174.600 0.055 0.000 1.014 77 S CA 1.038 59.269 58.200 0.052 0.000 0.957 77 S CB -0.355 62.870 63.200 0.043 0.000 0.784 77 S HN 0.483 nan 8.310 nan 0.000 0.499 78 H N 1.816 120.849 119.070 -0.060 0.000 2.344 78 H HA 0.286 4.842 4.556 -0.000 0.000 0.307 78 H C 1.840 177.150 175.328 -0.030 0.000 1.057 78 H CA 1.924 57.915 56.048 -0.096 0.000 1.373 78 H CB -0.534 29.106 29.762 -0.202 0.000 1.421 78 H HN 0.521 nan 8.280 nan 0.000 0.532 79 N N -0.496 118.182 118.700 -0.037 0.000 2.220 79 N HA -0.057 4.683 4.740 -0.000 0.000 0.182 79 N C 1.736 177.213 175.510 -0.055 0.000 1.023 79 N CA 0.614 53.618 53.050 -0.076 0.000 0.856 79 N CB 0.333 38.849 38.487 0.048 0.000 0.997 79 N HN 0.329 nan 8.380 nan 0.000 0.429 80 E N 1.051 121.244 120.200 -0.010 0.000 2.011 80 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 80 E C 1.767 178.356 176.600 -0.017 0.000 0.980 80 E CA 0.694 57.088 56.400 -0.010 0.000 0.814 80 E CB 0.065 29.769 29.700 0.006 0.000 0.775 80 E HN 0.251 nan 8.360 nan 0.000 0.454 81 L N 0.571 121.794 121.223 0.000 0.000 2.478 81 L HA 0.016 4.356 4.340 -0.000 0.000 0.223 81 L C 0.455 177.323 176.870 -0.004 0.000 1.140 81 L CA 0.353 55.201 54.840 0.013 0.000 0.842 81 L CB -0.155 41.939 42.059 0.057 0.000 0.953 81 L HN 0.114 nan 8.230 nan 0.000 0.452 82 K N -0.546 119.830 120.400 -0.041 0.000 3.071 82 K HA -0.178 4.142 4.320 -0.000 0.000 0.265 82 K C 0.413 176.990 176.600 -0.039 0.000 1.060 82 K CA 0.518 56.761 56.287 -0.074 0.000 0.767 82 K CB -1.943 30.516 32.500 -0.068 0.000 1.241 82 K HN 0.357 nan 8.250 nan 0.000 0.486 83 A N 0.597 123.412 122.820 -0.008 0.000 2.406 83 A HA 0.319 4.639 4.320 -0.000 0.000 0.243 83 A C 1.481 179.058 177.584 -0.010 0.000 1.082 83 A CA 0.380 52.429 52.037 0.019 0.000 0.786 83 A CB 0.406 19.429 19.000 0.039 0.000 1.029 83 A HN 0.318 nan 8.150 nan 0.000 0.495 84 S N -0.663 115.033 115.700 -0.005 0.000 2.388 84 S HA 0.071 4.541 4.470 -0.000 0.000 0.223 84 S C -0.055 174.361 174.600 -0.307 0.000 1.034 84 S CA 0.999 59.126 58.200 -0.121 0.000 0.963 84 S CB -0.247 62.928 63.200 -0.041 0.000 0.827 84 S HN 0.621 nan 8.310 nan 0.000 0.481 85 Y N 0.292 120.554 120.300 -0.064 0.000 2.429 85 Y HA 0.553 5.103 4.550 -0.000 0.000 0.342 85 Y C -0.265 175.568 175.900 -0.111 0.000 1.004 85 Y CA -1.107 56.947 58.100 -0.077 0.000 1.075 85 Y CB 0.940 39.415 38.460 0.026 0.000 1.214 85 Y HN -0.016 nan 8.280 nan 0.000 0.455 86 I N 3.157 123.689 120.570 -0.065 0.000 2.312 86 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 86 I C -0.051 176.110 176.117 0.074 0.000 1.031 86 I CA -0.303 60.913 61.300 -0.139 0.000 1.293 86 I CB 0.659 38.356 38.000 -0.506 0.000 1.403 86 I HN 0.497 nan 8.210 nan 0.000 0.484 87 E N 8.013 128.302 120.200 0.148 0.000 2.174 87 E HA 0.513 4.863 4.350 -0.000 0.000 0.282 87 E C -1.201 175.580 176.600 0.302 0.000 0.992 87 E CA -0.605 55.945 56.400 0.249 0.000 0.803 87 E CB 1.435 31.275 29.700 0.234 0.000 1.090 87 E HN 0.473 nan 8.360 nan 0.000 0.396 88 I N 3.598 124.329 120.570 0.269 0.000 2.466 88 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 88 I C -0.575 175.605 176.117 0.106 0.000 1.026 88 I CA -0.803 60.618 61.300 0.201 0.000 1.078 88 I CB 1.921 39.973 38.000 0.087 0.000 1.249 88 I HN 0.227 nan 8.210 nan 0.000 0.429 89 D N 7.230 127.583 120.400 -0.078 0.000 2.198 89 D HA 0.456 5.096 4.640 -0.000 0.000 0.245 89 D C -0.428 175.776 176.300 -0.160 0.000 1.079 89 D CA -0.221 53.733 54.000 -0.076 0.000 0.854 89 D CB 2.208 43.005 40.800 -0.005 0.000 1.148 89 D HN 0.274 nan 8.370 nan 0.000 0.456 90 L N 2.715 123.894 121.223 -0.074 0.000 2.275 90 L HA 0.227 4.567 4.340 -0.000 0.000 0.288 90 L C 0.647 177.440 176.870 -0.129 0.000 1.046 90 L CA -0.554 54.220 54.840 -0.110 0.000 0.805 90 L CB 0.904 42.912 42.059 -0.085 0.000 1.193 90 L HN 0.106 nan 8.230 nan 0.000 0.426 91 Q N 3.096 122.774 119.800 -0.202 0.000 2.852 91 Q HA 0.620 4.960 4.340 -0.000 0.000 0.262 91 Q C -0.881 174.782 176.000 -0.561 0.000 1.051 91 Q CA -0.828 54.779 55.803 -0.327 0.000 0.894 91 Q CB 2.383 31.065 28.738 -0.094 0.000 1.381 91 Q HN 0.458 nan 8.270 nan 0.000 0.501 92 R N -0.047 120.034 120.500 -0.698 0.000 2.584 92 R HA 0.383 4.723 4.340 -0.000 0.000 0.276 92 R C -0.577 175.652 176.300 -0.119 0.000 1.046 92 R CA -0.121 55.704 56.100 -0.458 0.000 0.906 92 R CB 1.453 31.349 30.300 -0.672 0.000 1.215 92 R HN 0.852 nan 8.270 nan 0.000 0.449 93 T N -0.129 114.416 114.554 -0.015 0.000 2.754 93 T HA 0.131 4.481 4.350 -0.000 0.000 0.286 93 T C 1.161 175.914 174.700 0.088 0.000 0.997 93 T CA -0.484 61.663 62.100 0.079 0.000 0.982 93 T CB 0.966 69.911 68.868 0.128 0.000 1.027 93 T HN 0.697 nan 8.240 nan 0.000 0.529 94 K N 0.327 120.791 120.400 0.107 0.000 2.103 94 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 94 K C 1.169 177.802 176.600 0.055 0.000 1.048 94 K CA 1.756 58.090 56.287 0.079 0.000 0.930 94 K CB -0.221 32.318 32.500 0.065 0.000 0.716 94 K HN 0.813 nan 8.250 nan 0.000 0.444 95 D N -1.672 118.769 120.400 0.069 0.000 2.395 95 D HA 0.110 4.750 4.640 -0.000 0.000 0.226 95 D C 0.699 176.953 176.300 -0.076 0.000 1.146 95 D CA 0.473 54.492 54.000 0.030 0.000 0.830 95 D CB 0.391 41.242 40.800 0.084 0.000 0.958 95 D HN 0.326 nan 8.370 nan 0.000 0.501 96 G N 0.395 109.160 108.800 -0.059 0.000 2.141 96 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.231 96 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.231 96 G C -0.149 174.629 174.900 -0.202 0.000 0.984 96 G CA -0.394 44.627 45.100 -0.131 0.000 0.660 96 G HN 0.537 nan 8.290 nan 0.000 0.525 97 H N 0.187 119.232 119.070 -0.042 0.000 2.690 97 H HA 0.355 4.911 4.556 -0.000 0.000 0.314 97 H C 1.118 176.388 175.328 -0.096 0.000 1.069 97 H CA -0.141 55.876 56.048 -0.052 0.000 1.436 97 H CB 0.876 30.618 29.762 -0.033 0.000 1.462 97 H HN 0.192 nan 8.280 nan 0.000 0.511 98 L N 4.429 125.653 121.223 0.002 0.000 2.410 98 L HA 0.104 4.444 4.340 -0.000 0.000 0.273 98 L C 0.626 177.468 176.870 -0.047 0.000 1.144 98 L CA -0.162 54.635 54.840 -0.072 0.000 0.863 98 L CB 0.323 42.338 42.059 -0.073 0.000 1.140 98 L HN 0.330 nan 8.230 nan 0.000 0.463 99 V N 0.555 120.412 119.914 -0.095 0.000 3.102 99 V HA 0.839 4.959 4.120 -0.000 0.000 0.312 99 V C -0.085 175.943 176.094 -0.110 0.000 1.135 99 V CA -1.031 61.220 62.300 -0.082 0.000 1.022 99 V CB 1.841 33.614 31.823 -0.083 0.000 1.056 99 V HN 0.746 nan 8.190 nan 0.000 0.436 100 A N 4.206 126.972 122.820 -0.091 0.000 2.316 100 A HA 0.828 5.148 4.320 -0.000 0.000 0.311 100 A C -0.370 177.075 177.584 -0.232 0.000 1.339 100 A CA -0.264 51.666 52.037 -0.179 0.000 0.960 100 A CB -0.197 18.803 19.000 -0.000 0.000 1.152 100 A HN 1.294 nan 8.150 nan 0.000 0.547 101 M N 1.824 121.246 119.600 -0.297 0.000 2.414 101 M HA 0.268 4.748 4.480 -0.000 0.000 0.287 101 M C 0.158 176.414 176.300 -0.074 0.000 1.181 101 M CA -0.561 54.656 55.300 -0.138 0.000 0.933 101 M CB 1.693 34.243 32.600 -0.083 0.000 1.732 101 M HN 0.938 nan 8.290 nan 0.000 0.486 102 H N 1.411 120.513 119.070 0.054 0.000 2.333 102 H HA 0.164 4.720 4.556 -0.000 0.000 0.302 102 H C -0.420 174.918 175.328 0.016 0.000 1.075 102 H CA 1.836 57.928 56.048 0.074 0.000 1.348 102 H CB 0.482 30.313 29.762 0.115 0.000 1.393 102 H HN 0.570 nan 8.280 nan 0.000 0.509 103 D N 0.097 120.417 120.400 -0.134 0.000 2.294 103 D HA 0.039 4.679 4.640 -0.000 0.000 0.250 103 D C 0.925 177.170 176.300 -0.092 0.000 1.058 103 D CA -0.208 53.689 54.000 -0.171 0.000 0.950 103 D CB 0.997 41.749 40.800 -0.080 0.000 1.158 103 D HN 0.427 nan 8.370 nan 0.000 0.453 104 E N -0.484 119.675 120.200 -0.069 0.000 2.268 104 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 104 E C 0.510 177.120 176.600 0.016 0.000 0.995 104 E CA 0.755 57.157 56.400 0.002 0.000 0.836 104 E CB 0.206 29.887 29.700 -0.032 0.000 0.763 104 E HN 0.513 nan 8.360 nan 0.000 0.491 105 T N -2.314 112.230 114.554 -0.016 0.000 2.918 105 T HA 0.286 4.636 4.350 -0.000 0.000 0.286 105 T C 1.007 175.672 174.700 -0.059 0.000 1.026 105 T CA -0.682 61.415 62.100 -0.005 0.000 1.031 105 T CB 1.983 70.850 68.868 -0.001 0.000 1.046 105 T HN -0.066 nan 8.240 nan 0.000 0.479 106 V N -0.371 119.499 119.914 -0.073 0.000 3.623 106 V HA 0.100 4.220 4.120 -0.000 0.000 0.271 106 V C 1.514 177.479 176.094 -0.214 0.000 1.248 106 V CA 0.411 62.608 62.300 -0.172 0.000 1.156 106 V CB -1.473 30.183 31.823 -0.278 0.000 0.870 106 V HN 0.694 nan 8.190 nan 0.000 0.453 107 N N 2.041 120.632 118.700 -0.183 0.000 2.084 107 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 107 N C 1.902 177.244 175.510 -0.280 0.000 1.030 107 N CA 2.193 55.083 53.050 -0.266 0.000 0.849 107 N CB -0.525 37.874 38.487 -0.148 0.000 1.012 107 N HN 0.594 nan 8.380 nan 0.000 0.423 108 R N 0.109 120.452 120.500 -0.262 0.000 2.075 108 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 108 R C 0.961 176.895 176.300 -0.610 0.000 1.126 108 R CA 1.725 57.632 56.100 -0.322 0.000 0.963 108 R CB -0.118 30.013 30.300 -0.282 0.000 0.858 108 R HN 0.435 nan 8.270 nan 0.000 0.435 109 T N -2.565 111.542 114.554 -0.746 0.000 3.129 109 T HA 0.154 4.504 4.350 -0.000 0.000 0.267 109 T C 0.293 174.626 174.700 -0.612 0.000 1.018 109 T CA 0.027 61.343 62.100 -1.306 0.000 0.903 109 T CB 0.418 68.692 68.868 -0.990 0.000 1.067 109 T HN 0.299 nan 8.240 nan 0.000 0.549 110 T N -0.616 113.750 114.554 -0.314 0.000 2.778 110 T HA 0.432 4.782 4.350 -0.000 0.000 0.293 110 T C -0.012 174.644 174.700 -0.074 0.000 1.144 110 T CA -0.657 61.370 62.100 -0.121 0.000 1.010 110 T CB 1.340 70.107 68.868 -0.168 0.000 1.325 110 T HN 0.016 nan 8.240 nan 0.000 0.515 111 N N -0.414 118.276 118.700 -0.016 0.000 2.313 111 N HA 0.260 5.000 4.740 -0.000 0.000 0.207 111 N C 0.529 176.041 175.510 0.004 0.000 1.141 111 N CA -0.324 52.731 53.050 0.007 0.000 0.830 111 N CB -0.076 38.447 38.487 0.060 0.000 1.008 111 N HN 0.884 nan 8.380 nan 0.000 0.481 112 G N -0.993 107.766 108.800 -0.068 0.000 2.601 112 G HA2 0.514 4.474 3.960 -0.000 0.000 0.317 112 G HA3 0.514 4.474 3.960 -0.000 0.000 0.317 112 G C -1.106 173.719 174.900 -0.126 0.000 1.246 112 G CA -0.529 44.590 45.100 0.032 0.000 1.012 112 G HN 0.335 nan 8.290 nan 0.000 0.494 113 H N -1.439 117.724 119.070 0.155 0.000 2.928 113 H HA 0.615 5.171 4.556 -0.000 0.000 0.371 113 H C 0.293 175.743 175.328 0.203 0.000 1.186 113 H CA 0.183 56.302 56.048 0.119 0.000 1.134 113 H CB 2.156 31.961 29.762 0.071 0.000 1.824 113 H HN 1.313 nan 8.280 nan 0.000 0.554 114 G N 1.413 110.367 108.800 0.256 0.000 2.497 114 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.686 114 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.686 114 G C -1.172 173.850 174.900 0.204 0.000 1.288 114 G CA -1.084 44.144 45.100 0.214 0.000 0.899 114 G HN 0.486 nan 8.290 nan 0.000 0.608 115 K N 0.431 120.926 120.400 0.158 0.000 2.295 115 K HA 0.397 4.717 4.320 -0.000 0.000 0.270 115 K C 1.673 178.414 176.600 0.234 0.000 1.011 115 K CA -0.187 56.185 56.287 0.142 0.000 0.953 115 K CB 1.693 34.248 32.500 0.091 0.000 0.956 115 K HN 0.361 nan 8.250 nan 0.000 0.477 116 V N 2.101 122.116 119.914 0.169 0.000 2.278 116 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 116 V C 2.380 178.604 176.094 0.216 0.000 1.062 116 V CA 2.448 64.842 62.300 0.157 0.000 1.038 116 V CB -0.968 30.900 31.823 0.076 0.000 0.646 116 V HN 0.970 nan 8.190 nan 0.000 0.447 117 E N -0.088 120.240 120.200 0.213 0.000 2.463 117 E HA -0.227 4.123 4.350 -0.000 0.000 0.201 117 E C 0.996 177.675 176.600 0.131 0.000 1.045 117 E CA 1.345 57.858 56.400 0.188 0.000 0.872 117 E CB -0.255 29.583 29.700 0.230 0.000 0.797 117 E HN 0.572 nan 8.360 nan 0.000 0.538 118 D N -0.341 120.139 120.400 0.134 0.000 2.349 118 D HA 0.049 4.689 4.640 -0.000 0.000 0.214 118 D C -0.715 175.540 176.300 -0.075 0.000 1.063 118 D CA 0.267 54.279 54.000 0.020 0.000 0.847 118 D CB 0.125 40.908 40.800 -0.028 0.000 0.933 118 D HN 0.238 nan 8.370 nan 0.000 0.513 119 Y N 0.802 121.121 120.300 0.031 0.000 2.341 119 Y HA 0.194 4.744 4.550 -0.000 0.000 0.337 119 Y C 1.260 177.178 175.900 0.031 0.000 1.014 119 Y CA -1.010 57.105 58.100 0.025 0.000 1.111 119 Y CB 1.235 39.705 38.460 0.015 0.000 1.194 119 Y HN -0.247 nan 8.280 nan 0.000 0.462 120 T N -0.065 114.579 114.554 0.149 0.000 2.748 120 T HA 0.017 4.367 4.350 -0.000 0.000 0.304 120 T C 1.042 175.822 174.700 0.134 0.000 1.041 120 T CA -0.593 61.585 62.100 0.131 0.000 1.033 120 T CB 0.690 69.611 68.868 0.089 0.000 0.995 120 T HN 0.662 nan 8.240 nan 0.000 0.536 121 L N 0.569 121.848 121.223 0.093 0.000 2.046 121 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 121 L C 2.185 179.043 176.870 -0.020 0.000 1.077 121 L CA 2.036 56.870 54.840 -0.011 0.000 0.747 121 L CB -1.207 40.727 42.059 -0.209 0.000 0.896 121 L HN 0.935 nan 8.230 nan 0.000 0.432 122 D N -0.774 119.628 120.400 0.003 0.000 2.104 122 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 122 D C 2.052 178.379 176.300 0.045 0.000 0.994 122 D CA 1.656 55.663 54.000 0.011 0.000 0.830 122 D CB 0.067 40.880 40.800 0.021 0.000 0.959 122 D HN 0.488 nan 8.370 nan 0.000 0.452 123 E N -0.488 119.768 120.200 0.093 0.000 2.110 123 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 123 E C 1.981 178.705 176.600 0.206 0.000 0.988 123 E CA 0.420 56.920 56.400 0.167 0.000 0.804 123 E CB -0.039 29.785 29.700 0.207 0.000 0.745 123 E HN 0.229 nan 8.360 nan 0.000 0.458 124 L N 1.111 122.419 121.223 0.141 0.000 2.201 124 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 124 L C 1.680 178.501 176.870 -0.082 0.000 1.105 124 L CA 1.506 56.309 54.840 -0.061 0.000 0.775 124 L CB 0.082 42.091 42.059 -0.082 0.000 0.913 124 L HN -0.140 nan 8.230 nan 0.000 0.440 125 K N -0.591 119.787 120.400 -0.038 0.000 2.486 125 K HA 0.008 4.328 4.320 -0.000 0.000 0.194 125 K C 1.649 178.236 176.600 -0.021 0.000 1.033 125 K CA 0.333 56.592 56.287 -0.047 0.000 1.004 125 K CB 0.086 32.557 32.500 -0.047 0.000 0.798 125 K HN 0.429 nan 8.250 nan 0.000 0.495 126 Q N 0.132 119.936 119.800 0.006 0.000 2.424 126 Q HA 0.137 4.477 4.340 -0.000 0.000 0.204 126 Q C 0.787 176.798 176.000 0.018 0.000 0.933 126 Q CA 0.208 56.026 55.803 0.024 0.000 0.929 126 Q CB 0.173 28.943 28.738 0.054 0.000 1.037 126 Q HN 0.292 nan 8.270 nan 0.000 0.511 127 L N 1.605 122.819 121.223 -0.015 0.000 2.417 127 L HA 0.112 4.452 4.340 -0.000 0.000 0.268 127 L C 0.514 177.378 176.870 -0.011 0.000 1.158 127 L CA -0.431 54.391 54.840 -0.029 0.000 0.819 127 L CB 0.381 42.366 42.059 -0.123 0.000 1.112 127 L HN -0.078 nan 8.230 nan 0.000 0.458 128 D N 2.037 122.449 120.400 0.021 0.000 2.365 128 D HA 0.247 4.887 4.640 -0.000 0.000 0.237 128 D C 0.240 176.591 176.300 0.086 0.000 1.190 128 D CA -0.211 53.823 54.000 0.057 0.000 0.867 128 D CB 1.679 42.527 40.800 0.080 0.000 1.050 128 D HN 0.559 nan 8.370 nan 0.000 0.491 129 A N 2.810 125.681 122.820 0.084 0.000 2.462 129 A HA 0.464 4.784 4.320 -0.000 0.000 0.261 129 A C 1.267 179.047 177.584 0.327 0.000 1.323 129 A CA 0.303 52.428 52.037 0.148 0.000 0.913 129 A CB 0.251 19.270 19.000 0.032 0.000 1.028 129 A HN 0.594 nan 8.150 nan 0.000 0.511 130 G N -1.901 107.063 108.800 0.274 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 1.356 176.294 174.900 0.063 0.000 1.198 130 G CA 0.925 46.103 45.100 0.130 0.000 0.685 130 G HN 0.323 nan 8.290 nan 0.000 0.868 131 S N 1.112 116.907 115.700 0.158 0.000 2.419 131 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 131 S C 1.990 176.651 174.600 0.102 0.000 1.016 131 S CA 1.480 59.755 58.200 0.126 0.000 0.974 131 S CB -0.422 62.856 63.200 0.131 0.000 0.786 131 S HN 0.724 nan 8.310 nan 0.000 0.492 132 W N 0.883 122.244 121.300 0.102 0.000 2.342 132 W HA -0.178 4.482 4.660 -0.000 0.000 0.297 132 W C 1.722 178.303 176.519 0.104 0.000 1.213 132 W CA 0.649 58.036 57.345 0.071 0.000 1.251 132 W CB -1.213 28.275 29.460 0.046 0.000 1.136 132 W HN 0.360 nan 8.180 nan 0.000 0.526 133 F N 3.191 122.416 119.950 -1.208 0.000 2.206 133 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 133 F C 2.093 177.700 175.800 -0.321 0.000 1.090 133 F CA 2.002 59.317 58.000 -1.142 0.000 1.323 133 F CB -0.673 37.597 39.000 -1.215 0.000 1.028 133 F HN -0.291 nan 8.300 nan 0.000 0.492 134 N N 0.958 119.645 118.700 -0.022 0.000 2.166 134 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 134 N C 1.855 177.319 175.510 -0.076 0.000 1.019 134 N CA 1.261 54.336 53.050 0.041 0.000 0.856 134 N CB -0.474 38.079 38.487 0.110 0.000 0.993 134 N HN 0.357 nan 8.380 nan 0.000 0.426 135 K N 1.049 121.396 120.400 -0.088 0.000 2.002 135 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 135 K C 1.913 178.399 176.600 -0.191 0.000 1.048 135 K CA 1.327 57.562 56.287 -0.087 0.000 0.930 135 K CB -0.005 32.483 32.500 -0.019 0.000 0.714 135 K HN -0.003 nan 8.250 nan 0.000 0.438 136 K N -0.714 119.486 120.400 -0.332 0.000 2.155 136 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 136 K C -0.187 175.915 176.600 -0.830 0.000 1.052 136 K CA 1.042 56.982 56.287 -0.578 0.000 0.948 136 K CB 0.201 32.304 32.500 -0.661 0.000 0.728 136 K HN 0.090 nan 8.250 nan 0.000 0.448 137 Y N -0.361 119.685 120.300 -0.422 0.000 2.662 137 Y HA 0.302 4.852 4.550 0.000 0.000 0.358 137 Y C -2.268 173.473 175.900 -0.265 0.000 1.041 137 Y CA -2.607 55.264 58.100 -0.381 0.000 1.184 137 Y CB 1.425 39.545 38.460 -0.567 0.000 1.114 137 Y HN 0.085 nan 8.280 nan 0.000 0.650 138 P HA -0.151 nan 4.420 nan 0.000 0.223 138 P C 1.301 178.579 177.300 -0.036 0.000 1.151 138 P CA 1.306 64.378 63.100 -0.046 0.000 0.787 138 P CB 0.336 32.003 31.700 -0.055 0.000 0.788 139 K N -1.289 119.045 120.400 -0.111 0.000 2.211 139 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 139 K C 0.849 177.380 176.600 -0.115 0.000 1.050 139 K CA 1.395 57.569 56.287 -0.187 0.000 0.945 139 K CB -0.759 31.538 32.500 -0.340 0.000 0.732 139 K HN 0.114 nan 8.250 nan 0.000 0.451 140 Y N 1.292 121.697 120.300 0.176 0.000 2.468 140 Y HA 0.400 4.950 4.550 -0.000 0.000 0.268 140 Y C 0.812 176.944 175.900 0.387 0.000 1.177 140 Y CA -1.162 57.126 58.100 0.314 0.000 1.265 140 Y CB -0.209 38.540 38.460 0.480 0.000 1.103 140 Y HN 0.107 nan 8.280 nan 0.000 0.522 141 A N 1.170 124.186 122.820 0.326 0.000 2.483 141 A HA 0.489 4.809 4.320 -0.000 0.000 0.238 141 A C 0.223 177.838 177.584 0.052 0.000 1.070 141 A CA -0.023 52.163 52.037 0.249 0.000 0.770 141 A CB 0.145 19.210 19.000 0.109 0.000 1.008 141 A HN 0.448 nan 8.150 nan 0.000 0.497 142 R N 0.580 120.992 120.500 -0.147 0.000 2.651 142 R HA 0.509 4.849 4.340 -0.000 0.000 0.278 142 R C 0.848 177.002 176.300 -0.243 0.000 1.010 142 R CA 0.101 55.959 56.100 -0.403 0.000 0.896 142 R CB 1.762 31.430 30.300 -1.053 0.000 1.211 142 R HN 0.820 nan 8.270 nan 0.000 0.456 143 A N 0.916 123.651 122.820 -0.142 0.000 2.019 143 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 143 A C 1.589 179.151 177.584 -0.037 0.000 1.164 143 A CA 2.018 54.022 52.037 -0.056 0.000 0.644 143 A CB -0.419 18.559 19.000 -0.036 0.000 0.805 143 A HN 0.741 nan 8.150 nan 0.000 0.449 144 S N -1.782 113.859 115.700 -0.099 0.000 2.522 144 S HA -0.041 4.429 4.470 -0.000 0.000 0.227 144 S C 1.534 176.216 174.600 0.137 0.000 0.986 144 S CA 0.581 58.776 58.200 -0.009 0.000 0.929 144 S CB -0.567 62.615 63.200 -0.030 0.000 0.769 144 S HN 0.515 nan 8.310 nan 0.000 0.529 145 Y N 2.109 122.419 120.300 0.016 0.000 2.457 145 Y HA 0.317 4.867 4.550 -0.000 0.000 0.292 145 Y C 1.079 176.988 175.900 0.016 0.000 1.125 145 Y CA -0.736 57.363 58.100 -0.003 0.000 1.254 145 Y CB -0.615 37.835 38.460 -0.018 0.000 1.012 145 Y HN 0.267 nan 8.280 nan 0.000 0.555 146 K N 1.934 122.441 120.400 0.178 0.000 2.484 146 K HA -0.102 4.218 4.320 -0.000 0.000 0.280 146 K C 0.511 177.171 176.600 0.099 0.000 1.013 146 K CA 0.288 56.647 56.287 0.120 0.000 1.029 146 K CB 0.031 32.582 32.500 0.084 0.000 0.902 146 K HN 0.316 nan 8.250 nan 0.000 0.481 147 N N -0.230 118.523 118.700 0.089 0.000 2.714 147 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 147 N C -0.427 175.118 175.510 0.057 0.000 1.117 147 N CA 0.663 53.753 53.050 0.066 0.000 0.719 147 N CB -0.638 37.882 38.487 0.054 0.000 1.081 147 N HN 0.769 nan 8.380 nan 0.000 0.557 148 A N 0.356 123.217 122.820 0.068 0.000 2.507 148 A HA 0.243 4.563 4.320 -0.000 0.000 0.235 148 A C 0.713 178.291 177.584 -0.009 0.000 1.070 148 A CA 0.619 52.675 52.037 0.032 0.000 0.768 148 A CB 0.533 19.543 19.000 0.017 0.000 1.011 148 A HN 0.134 nan 8.150 nan 0.000 0.502 149 K N 0.714 121.068 120.400 -0.077 0.000 2.208 149 K HA 0.481 4.801 4.320 -0.000 0.000 0.247 149 K C -0.716 175.781 176.600 -0.172 0.000 0.953 149 K CA -0.870 55.346 56.287 -0.119 0.000 0.837 149 K CB 1.722 34.138 32.500 -0.141 0.000 1.131 149 K HN 0.389 nan 8.250 nan 0.000 0.431 150 V N 4.794 124.620 119.914 -0.148 0.000 2.485 150 V HA 0.098 4.218 4.120 -0.000 0.000 0.287 150 V C -1.862 174.109 176.094 -0.205 0.000 1.022 150 V CA -1.008 61.201 62.300 -0.152 0.000 1.067 150 V CB 0.297 32.038 31.823 -0.136 0.000 0.967 150 V HN 0.596 nan 8.190 nan 0.000 0.479 151 P HA 0.296 nan 4.420 nan 0.000 0.286 151 P C -0.174 177.078 177.300 -0.080 0.000 1.261 151 P CA -0.305 62.648 63.100 -0.245 0.000 0.821 151 P CB 1.179 32.741 31.700 -0.230 0.000 1.013 152 T N -0.193 114.331 114.554 -0.050 0.000 2.882 152 T HA 0.123 4.473 4.350 -0.000 0.000 0.287 152 T C 1.255 175.976 174.700 0.035 0.000 1.014 152 T CA -0.617 61.478 62.100 -0.009 0.000 1.049 152 T CB 0.350 69.213 68.868 -0.009 0.000 1.001 152 T HN 0.202 nan 8.240 nan 0.000 0.525 153 L N 1.172 122.399 121.223 0.007 0.000 2.042 153 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 153 L C 2.177 179.006 176.870 -0.068 0.000 1.076 153 L CA 2.350 57.174 54.840 -0.027 0.000 0.749 153 L CB -1.244 40.783 42.059 -0.052 0.000 0.893 153 L HN 0.993 nan 8.230 nan 0.000 0.432 154 D N -0.717 119.669 120.400 -0.023 0.000 2.106 154 D HA -0.264 4.376 4.640 -0.000 0.000 0.191 154 D C 2.031 178.304 176.300 -0.045 0.000 0.997 154 D CA 1.911 55.904 54.000 -0.012 0.000 0.834 154 D CB -0.054 40.816 40.800 0.118 0.000 0.956 154 D HN 0.551 nan 8.370 nan 0.000 0.448 155 E N -0.477 119.761 120.200 0.063 0.000 2.085 155 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 155 E C 2.347 179.058 176.600 0.184 0.000 0.994 155 E CA 0.933 57.434 56.400 0.169 0.000 0.801 155 E CB -0.105 29.775 29.700 0.300 0.000 0.743 155 E HN 0.463 nan 8.360 nan 0.000 0.453 156 I N 0.749 121.450 120.570 0.218 0.000 2.226 156 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 156 I C 2.258 178.427 176.117 0.087 0.000 1.100 156 I CA 1.046 62.516 61.300 0.284 0.000 1.374 156 I CB -0.167 37.984 38.000 0.252 0.000 1.057 156 I HN 0.102 nan 8.210 nan 0.000 0.413 157 L N 0.068 121.159 121.223 -0.220 0.000 2.109 157 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 157 L C 2.546 179.232 176.870 -0.306 0.000 1.086 157 L CA 1.062 55.635 54.840 -0.445 0.000 0.760 157 L CB -0.529 41.018 42.059 -0.853 0.000 0.910 157 L HN 0.235 nan 8.230 nan 0.000 0.437 158 E N 0.810 120.824 120.200 -0.311 0.000 2.058 158 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 158 E C 2.341 178.875 176.600 -0.111 0.000 0.997 158 E CA 1.468 57.826 56.400 -0.069 0.000 0.801 158 E CB -0.010 29.701 29.700 0.018 0.000 0.746 158 E HN 0.204 nan 8.360 nan 0.000 0.450 159 R N -1.475 118.868 120.500 -0.262 0.000 2.075 159 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 159 R C 1.498 177.438 176.300 -0.600 0.000 1.126 159 R CA 1.593 57.350 56.100 -0.572 0.000 0.963 159 R CB -0.102 29.551 30.300 -1.078 0.000 0.858 159 R HN 0.306 nan 8.270 nan 0.000 0.435 160 Y N -0.945 119.332 120.300 -0.038 0.000 2.481 160 Y HA 0.355 4.905 4.550 -0.000 0.000 0.258 160 Y C 1.139 177.065 175.900 0.044 0.000 1.103 160 Y CA 0.436 58.506 58.100 -0.050 0.000 1.287 160 Y CB 0.598 38.923 38.460 -0.226 0.000 1.108 160 Y HN 0.333 nan 8.280 nan 0.000 0.529 161 G N 1.073 109.998 108.800 0.209 0.000 2.728 161 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.294 161 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.294 161 G C -2.062 172.997 174.900 0.264 0.000 1.342 161 G CA -0.372 44.838 45.100 0.184 0.000 0.866 161 G HN 0.051 nan 8.290 nan 0.000 0.534 162 P HA 0.050 nan 4.420 nan 0.000 0.236 162 P C 1.034 178.456 177.300 0.202 0.000 1.177 162 P CA 0.857 64.079 63.100 0.203 0.000 0.773 162 P CB 0.089 31.872 31.700 0.138 0.000 0.878 163 N N -0.021 118.807 118.700 0.213 0.000 2.392 163 N HA 0.069 4.809 4.740 -0.000 0.000 0.177 163 N C 1.050 176.708 175.510 0.247 0.000 1.066 163 N CA 0.138 53.349 53.050 0.269 0.000 0.895 163 N CB -0.060 38.531 38.487 0.173 0.000 0.988 163 N HN 0.100 nan 8.380 nan 0.000 0.457 164 A N 1.283 124.177 122.820 0.123 0.000 2.386 164 A HA 0.254 4.574 4.320 -0.000 0.000 0.246 164 A C 0.244 177.638 177.584 -0.317 0.000 1.089 164 A CA -0.016 51.899 52.037 -0.204 0.000 0.790 164 A CB 0.224 18.873 19.000 -0.584 0.000 1.042 164 A HN 0.152 nan 8.150 nan 0.000 0.497 165 N N -0.631 117.695 118.700 -0.624 0.000 2.314 165 N HA 0.587 5.327 4.740 -0.000 0.000 0.304 165 N C -1.732 173.456 175.510 -0.537 0.000 1.073 165 N CA 0.021 52.737 53.050 -0.556 0.000 0.822 165 N CB 1.388 39.305 38.487 -0.951 0.000 1.280 165 N HN 0.554 nan 8.380 nan 0.000 0.489 166 Y N 0.080 120.469 120.300 0.147 0.000 2.442 166 Y HA 0.344 4.894 4.550 -0.000 0.000 0.344 166 Y C -0.945 175.150 175.900 0.326 0.000 0.976 166 Y CA -0.871 57.350 58.100 0.203 0.000 1.040 166 Y CB 2.006 40.506 38.460 0.066 0.000 1.228 166 Y HN 0.454 nan 8.280 nan 0.000 0.451 167 Y N 4.157 124.651 120.300 0.324 0.000 2.555 167 Y HA 0.615 5.165 4.550 -0.000 0.000 0.326 167 Y C -1.001 174.996 175.900 0.162 0.000 0.984 167 Y CA -0.708 57.485 58.100 0.155 0.000 1.298 167 Y CB 0.593 39.045 38.460 -0.013 0.000 1.094 167 Y HN 0.491 nan 8.280 nan 0.000 0.500 168 I N 4.200 124.929 120.570 0.266 0.000 2.433 168 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 168 I C -0.562 175.648 176.117 0.154 0.000 1.001 168 I CA -0.757 60.652 61.300 0.181 0.000 1.119 168 I CB 2.029 40.089 38.000 0.101 0.000 1.289 168 I HN 0.487 nan 8.210 nan 0.000 0.438 169 E N 4.648 124.925 120.200 0.130 0.000 2.166 169 E HA 0.447 4.797 4.350 -0.000 0.000 0.275 169 E C -0.818 175.830 176.600 0.081 0.000 0.941 169 E CA -0.539 55.928 56.400 0.112 0.000 0.784 169 E CB 1.418 31.185 29.700 0.112 0.000 1.115 169 E HN 0.695 nan 8.360 nan 0.000 0.399 170 T N 1.235 115.840 114.554 0.085 0.000 2.952 170 T HA 0.568 4.918 4.350 -0.000 0.000 0.286 170 T C -0.200 174.567 174.700 0.111 0.000 1.024 170 T CA -1.004 61.147 62.100 0.085 0.000 1.029 170 T CB 1.687 70.596 68.868 0.069 0.000 1.094 170 T HN 0.196 nan 8.240 nan 0.000 0.515 171 K N 0.601 121.075 120.400 0.124 0.000 2.168 171 K HA 0.638 4.958 4.320 -0.000 0.000 0.239 171 K C 0.217 176.867 176.600 0.084 0.000 0.999 171 K CA -0.618 55.740 56.287 0.118 0.000 0.900 171 K CB 1.032 33.618 32.500 0.144 0.000 1.111 171 K HN 0.671 nan 8.250 nan 0.000 0.452 172 S N 2.376 118.109 115.700 0.056 0.000 2.561 172 S HA -0.020 4.450 4.470 -0.000 0.000 0.294 172 S C -1.804 172.804 174.600 0.014 0.000 1.294 172 S CA -0.565 57.651 58.200 0.027 0.000 1.055 172 S CB 0.189 63.392 63.200 0.004 0.000 0.819 172 S HN 0.382 nan 8.310 nan 0.000 0.503 173 P HA -0.006 nan 4.420 nan 0.000 0.241 173 P C 0.841 178.142 177.300 0.001 0.000 1.191 173 P CA 0.454 63.562 63.100 0.014 0.000 0.771 173 P CB 0.075 31.777 31.700 0.004 0.000 0.929 174 D N -0.803 119.584 120.400 -0.021 0.000 2.354 174 D HA -0.046 4.594 4.640 -0.000 0.000 0.209 174 D C 1.594 177.842 176.300 -0.086 0.000 1.015 174 D CA 0.387 54.363 54.000 -0.040 0.000 0.867 174 D CB -0.428 40.349 40.800 -0.039 0.000 0.933 174 D HN 0.101 nan 8.370 nan 0.000 0.520 175 V N -0.582 119.254 119.914 -0.130 0.000 2.500 175 V HA 0.086 4.206 4.120 -0.000 0.000 0.243 175 V C -0.171 175.660 176.094 -0.440 0.000 1.039 175 V CA 0.682 62.795 62.300 -0.312 0.000 1.053 175 V CB -0.499 31.092 31.823 -0.387 0.000 0.695 175 V HN 0.031 nan 8.190 nan 0.000 0.463 176 Y N 1.747 122.040 120.300 -0.011 0.000 2.705 176 Y HA 0.621 5.171 4.550 -0.000 0.000 0.355 176 Y C -2.606 173.287 175.900 -0.012 0.000 1.039 176 Y CA -3.488 54.605 58.100 -0.011 0.000 1.233 176 Y CB 0.379 38.832 38.460 -0.011 0.000 1.103 176 Y HN 0.260 nan 8.280 nan 0.000 0.624 177 P HA 0.181 nan 4.420 nan 0.000 0.268 177 P C 1.037 178.370 177.300 0.055 0.000 1.205 177 P CA 1.279 64.414 63.100 0.059 0.000 0.771 177 P CB 0.960 32.677 31.700 0.029 0.000 0.858 178 G N 2.689 111.510 108.800 0.034 0.000 2.225 178 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.254 178 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.254 178 G C 0.913 175.821 174.900 0.014 0.000 0.988 178 G CA 0.455 45.566 45.100 0.017 0.000 0.625 178 G HN 0.573 nan 8.290 nan 0.000 0.527 179 M N 0.456 120.077 119.600 0.034 0.000 2.117 179 M HA 0.030 4.510 4.480 -0.000 0.000 0.262 179 M C 2.194 178.496 176.300 0.004 0.000 1.065 179 M CA 2.804 58.112 55.300 0.013 0.000 1.114 179 M CB -0.204 32.421 32.600 0.041 0.000 1.361 179 M HN 0.250 nan 8.290 nan 0.000 0.408 180 E N 0.825 121.034 120.200 0.016 0.000 2.058 180 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 180 E C 1.855 178.455 176.600 -0.000 0.000 0.997 180 E CA 2.121 58.528 56.400 0.010 0.000 0.801 180 E CB -0.224 29.483 29.700 0.012 0.000 0.746 180 E HN 0.611 nan 8.360 nan 0.000 0.450 181 E N 0.484 120.681 120.200 -0.004 0.000 2.047 181 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 181 E C 2.089 178.679 176.600 -0.016 0.000 0.987 181 E CA 1.027 57.421 56.400 -0.011 0.000 0.799 181 E CB -0.088 29.605 29.700 -0.012 0.000 0.752 181 E HN 0.269 nan 8.360 nan 0.000 0.449 182 Q N -0.108 119.680 119.800 -0.020 0.000 2.112 182 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 182 Q C 2.252 178.238 176.000 -0.023 0.000 0.987 182 Q CA 1.422 57.209 55.803 -0.027 0.000 0.858 182 Q CB -0.248 28.467 28.738 -0.039 0.000 0.905 182 Q HN 0.232 nan 8.270 nan 0.000 0.420 183 L N 0.316 121.527 121.223 -0.020 0.000 2.027 183 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 183 L C 1.956 178.818 176.870 -0.013 0.000 1.074 183 L CA 1.559 56.388 54.840 -0.019 0.000 0.745 183 L CB -0.407 41.645 42.059 -0.012 0.000 0.898 183 L HN 0.172 nan 8.230 nan 0.000 0.433 184 L N -0.307 120.911 121.223 -0.008 0.000 2.083 184 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 184 L C 2.706 179.569 176.870 -0.013 0.000 1.083 184 L CA 1.152 55.988 54.840 -0.006 0.000 0.752 184 L CB -0.957 41.100 42.059 -0.004 0.000 0.899 184 L HN 0.424 nan 8.230 nan 0.000 0.433 185 A N -1.104 121.706 122.820 -0.018 0.000 1.902 185 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 185 A C 2.541 180.109 177.584 -0.026 0.000 1.181 185 A CA 2.067 54.088 52.037 -0.026 0.000 0.623 185 A CB -0.625 18.358 19.000 -0.028 0.000 0.818 185 A HN 0.338 nan 8.150 nan 0.000 0.443 186 S N -0.697 115.001 115.700 -0.004 0.000 2.383 186 S HA -0.038 4.432 4.470 -0.000 0.000 0.227 186 S C 1.896 176.544 174.600 0.080 0.000 1.026 186 S CA 1.160 59.389 58.200 0.048 0.000 0.981 186 S CB -0.455 62.769 63.200 0.040 0.000 0.818 186 S HN 0.498 nan 8.310 nan 0.000 0.472 187 L N 1.173 122.402 121.223 0.010 0.000 2.017 187 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 187 L C 2.696 179.557 176.870 -0.015 0.000 1.073 187 L CA 1.545 56.382 54.840 -0.004 0.000 0.745 187 L CB -0.489 41.564 42.059 -0.010 0.000 0.894 187 L HN 0.314 nan 8.230 nan 0.000 0.432 188 K N 0.830 121.208 120.400 -0.038 0.000 2.009 188 K HA -0.274 4.046 4.320 -0.000 0.000 0.210 188 K C 2.244 178.729 176.600 -0.191 0.000 1.049 188 K CA 1.756 57.999 56.287 -0.073 0.000 0.929 188 K CB -0.109 32.359 32.500 -0.053 0.000 0.714 188 K HN 0.083 nan 8.250 nan 0.000 0.440 189 K N -0.207 120.062 120.400 -0.219 0.000 2.173 189 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 189 K C 1.111 177.279 176.600 -0.719 0.000 1.046 189 K CA 1.598 57.640 56.287 -0.409 0.000 0.929 189 K CB -0.086 32.203 32.500 -0.352 0.000 0.720 189 K HN 0.412 nan 8.250 nan 0.000 0.453 190 H N -1.023 117.838 119.070 -0.349 0.000 2.542 190 H HA 0.077 4.633 4.556 -0.000 0.000 0.283 190 H C -0.418 174.817 175.328 -0.155 0.000 1.059 190 H CA 0.171 56.060 56.048 -0.265 0.000 1.162 190 H CB 0.337 30.020 29.762 -0.132 0.000 1.539 190 H HN 0.339 nan 8.280 nan 0.000 0.543 191 H N -0.613 118.480 119.070 0.038 0.000 2.941 191 H HA -0.137 4.419 4.556 -0.000 0.000 0.279 191 H C 0.911 176.247 175.328 0.013 0.000 1.247 191 H CA 0.538 56.594 56.048 0.013 0.000 1.129 191 H CB -1.819 27.946 29.762 0.004 0.000 1.313 191 H HN 0.363 nan 8.280 nan 0.000 0.384 192 L N 0.009 121.280 121.223 0.079 0.000 2.664 192 L HA 0.161 4.501 4.340 -0.000 0.000 0.233 192 L C 2.191 179.095 176.870 0.056 0.000 1.113 192 L CA 0.226 55.107 54.840 0.068 0.000 0.896 192 L CB 0.331 42.434 42.059 0.074 0.000 1.163 192 L HN 0.137 nan 8.230 nan 0.000 0.497 193 L N -0.374 120.876 121.223 0.045 0.000 2.567 193 L HA 0.073 4.413 4.340 -0.000 0.000 0.225 193 L C 0.656 177.557 176.870 0.052 0.000 1.119 193 L CA -0.232 54.638 54.840 0.051 0.000 0.871 193 L CB -0.309 41.774 42.059 0.039 0.000 1.036 193 L HN 0.285 nan 8.230 nan 0.000 0.459 194 N N 1.029 119.755 118.700 0.043 0.000 2.292 194 N HA -0.170 4.570 4.740 -0.000 0.000 0.258 194 N C 0.631 176.145 175.510 0.007 0.000 1.261 194 N CA 0.617 53.682 53.050 0.026 0.000 0.845 194 N CB 0.389 38.889 38.487 0.021 0.000 1.064 194 N HN 0.048 nan 8.380 nan 0.000 0.471 195 N N 2.205 120.899 118.700 -0.009 0.000 2.457 195 N HA -0.050 4.690 4.740 -0.000 0.000 0.180 195 N C 1.263 176.750 175.510 -0.039 0.000 1.050 195 N CA 0.068 53.093 53.050 -0.042 0.000 0.906 195 N CB -0.059 38.358 38.487 -0.118 0.000 0.968 195 N HN 0.572 nan 8.380 nan 0.000 0.445 196 N N 1.131 119.812 118.700 -0.032 0.000 2.036 196 N HA -0.198 4.542 4.740 -0.000 0.000 0.195 196 N C 1.134 176.632 175.510 -0.019 0.000 1.037 196 N CA 1.148 54.183 53.050 -0.025 0.000 0.855 196 N CB 0.174 38.641 38.487 -0.034 0.000 1.033 196 N HN 0.166 nan 8.380 nan 0.000 0.423 197 K N 0.927 121.290 120.400 -0.062 0.000 2.148 197 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 197 K C 2.228 178.877 176.600 0.082 0.000 1.050 197 K CA 0.418 56.629 56.287 -0.126 0.000 0.942 197 K CB -0.348 32.034 32.500 -0.198 0.000 0.724 197 K HN 0.339 nan 8.250 nan 0.000 0.446 198 L N 1.470 122.734 121.223 0.069 0.000 2.072 198 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 198 L C 2.466 179.398 176.870 0.103 0.000 1.079 198 L CA 1.309 56.209 54.840 0.100 0.000 0.752 198 L CB -0.401 41.708 42.059 0.083 0.000 0.906 198 L HN 0.236 nan 8.230 nan 0.000 0.436 199 K N -0.979 119.463 120.400 0.068 0.000 2.366 199 K HA -0.053 4.267 4.320 -0.000 0.000 0.198 199 K C 0.917 177.573 176.600 0.094 0.000 1.044 199 K CA 0.814 57.141 56.287 0.065 0.000 0.973 199 K CB -0.217 32.298 32.500 0.025 0.000 0.767 199 K HN 0.266 nan 8.250 nan 0.000 0.475 200 N N 1.353 120.135 118.700 0.136 0.000 2.362 200 N HA 0.018 4.758 4.740 -0.000 0.000 0.211 200 N C 0.355 175.961 175.510 0.160 0.000 1.170 200 N CA 0.838 53.990 53.050 0.170 0.000 0.828 200 N CB 0.737 39.372 38.487 0.248 0.000 1.034 200 N HN 0.565 nan 8.380 nan 0.000 0.475 201 G N 0.850 109.747 108.800 0.162 0.000 2.203 201 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.263 201 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.263 201 G C 0.730 175.710 174.900 0.135 0.000 1.012 201 G CA 0.247 45.442 45.100 0.159 0.000 0.749 201 G HN 0.578 nan 8.290 nan 0.000 0.512 202 H N -1.357 117.766 119.070 0.088 0.000 2.524 202 H HA 0.160 4.716 4.556 -0.000 0.000 0.282 202 H C 0.718 176.163 175.328 0.196 0.000 1.016 202 H CA 1.502 57.603 56.048 0.089 0.000 1.270 202 H CB 0.530 30.350 29.762 0.097 0.000 1.394 202 H HN 0.329 nan 8.280 nan 0.000 0.568 203 V N 2.658 122.743 119.914 0.284 0.000 2.525 203 V HA 0.198 4.318 4.120 -0.000 0.000 0.299 203 V C -0.277 175.876 176.094 0.099 0.000 1.034 203 V CA -0.537 61.892 62.300 0.216 0.000 0.863 203 V CB 2.169 34.086 31.823 0.157 0.000 0.999 203 V HN 0.139 nan 8.190 nan 0.000 0.423 204 M N 5.865 125.443 119.600 -0.036 0.000 2.311 204 M HA 0.610 5.090 4.480 -0.000 0.000 0.325 204 M C -0.848 175.326 176.300 -0.210 0.000 1.061 204 M CA -0.344 54.766 55.300 -0.316 0.000 0.957 204 M CB 2.048 34.013 32.600 -1.059 0.000 1.646 204 M HN 0.420 nan 8.290 nan 0.000 0.434 205 I N 3.676 124.191 120.570 -0.092 0.000 2.362 205 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 205 I C -0.118 176.024 176.117 0.041 0.000 0.994 205 I CA -0.629 60.675 61.300 0.007 0.000 1.158 205 I CB 1.635 39.658 38.000 0.039 0.000 1.315 205 I HN 0.651 nan 8.210 nan 0.000 0.451 206 Q N 4.714 124.581 119.800 0.111 0.000 2.309 206 Q HA 0.791 5.131 4.340 -0.000 0.000 0.264 206 Q C -0.830 175.212 176.000 0.070 0.000 1.008 206 Q CA -0.836 55.049 55.803 0.137 0.000 0.853 206 Q CB 2.654 31.570 28.738 0.297 0.000 1.314 206 Q HN 0.485 nan 8.270 nan 0.000 0.448 207 S N 0.665 116.375 115.700 0.018 0.000 2.537 207 S HA 0.385 4.855 4.470 -0.000 0.000 0.271 207 S C -0.620 173.955 174.600 -0.041 0.000 1.148 207 S CA -0.656 57.556 58.200 0.020 0.000 0.868 207 S CB 0.649 63.898 63.200 0.082 0.000 1.115 207 S HN 0.654 nan 8.310 nan 0.000 0.461 208 F N 2.009 121.991 119.950 0.053 0.000 2.293 208 F HA 0.088 4.615 4.527 0.000 0.000 0.300 208 F C 1.927 177.771 175.800 0.073 0.000 1.086 208 F CA 0.931 58.970 58.000 0.065 0.000 1.375 208 F CB 0.016 39.039 39.000 0.039 0.000 1.045 208 F HN 0.474 nan 8.300 nan 0.000 0.516 209 S N 0.615 116.447 115.700 0.221 0.000 2.448 209 S HA 0.024 4.494 4.470 -0.000 0.000 0.279 209 S C 1.084 175.737 174.600 0.089 0.000 1.195 209 S CA -0.768 57.513 58.200 0.134 0.000 1.051 209 S CB 0.234 63.491 63.200 0.094 0.000 0.948 209 S HN 0.178 nan 8.310 nan 0.000 0.493 210 D N 3.994 124.440 120.400 0.077 0.000 2.144 210 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 210 D C 1.349 177.562 176.300 -0.144 0.000 0.984 210 D CA 1.197 55.201 54.000 0.007 0.000 0.834 210 D CB 0.143 40.975 40.800 0.053 0.000 0.955 210 D HN 0.624 nan 8.370 nan 0.000 0.465 211 E N 0.479 120.635 120.200 -0.073 0.000 2.152 211 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 211 E C 1.979 178.533 176.600 -0.078 0.000 0.983 211 E CA 0.307 56.653 56.400 -0.090 0.000 0.818 211 E CB -0.149 29.526 29.700 -0.042 0.000 0.758 211 E HN -0.012 nan 8.360 nan 0.000 0.467 212 S N -0.543 115.135 115.700 -0.036 0.000 2.356 212 S HA -0.082 4.388 4.470 -0.000 0.000 0.223 212 S C 1.834 176.415 174.600 -0.032 0.000 1.032 212 S CA 0.941 59.134 58.200 -0.012 0.000 1.005 212 S CB -0.201 63.017 63.200 0.029 0.000 0.867 212 S HN 0.242 nan 8.310 nan 0.000 0.449 213 L N 0.884 122.074 121.223 -0.054 0.000 2.056 213 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 213 L C 2.739 179.507 176.870 -0.169 0.000 1.078 213 L CA 1.269 56.077 54.840 -0.053 0.000 0.749 213 L CB -0.477 41.608 42.059 0.044 0.000 0.901 213 L HN 0.274 nan 8.230 nan 0.000 0.433 214 K N 0.410 120.573 120.400 -0.396 0.000 2.057 214 K HA -0.248 4.072 4.320 -0.000 0.000 0.207 214 K C 2.139 178.671 176.600 -0.112 0.000 1.049 214 K CA 1.470 57.535 56.287 -0.369 0.000 0.931 214 K CB -0.113 32.123 32.500 -0.442 0.000 0.714 214 K HN 0.130 nan 8.250 nan 0.000 0.440 215 K N 1.490 121.838 120.400 -0.087 0.000 2.032 215 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 215 K C 1.925 178.519 176.600 -0.011 0.000 1.048 215 K CA 1.328 57.592 56.287 -0.038 0.000 0.927 215 K CB -0.126 32.356 32.500 -0.031 0.000 0.712 215 K HN 0.036 nan 8.250 nan 0.000 0.441 216 I N -0.074 120.500 120.570 0.007 0.000 2.315 216 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 216 I C 2.251 178.401 176.117 0.056 0.000 1.117 216 I CA 1.322 62.640 61.300 0.030 0.000 1.404 216 I CB -0.341 37.686 38.000 0.046 0.000 1.071 216 I HN 0.316 nan 8.210 nan 0.000 0.419 217 H N 1.173 120.224 119.070 -0.032 0.000 2.421 217 H HA -0.069 4.487 4.556 -0.000 0.000 0.298 217 H C 2.323 177.627 175.328 -0.040 0.000 1.087 217 H CA 1.616 57.653 56.048 -0.018 0.000 1.330 217 H CB 0.120 29.890 29.762 0.013 0.000 1.388 217 H HN 0.148 nan 8.280 nan 0.000 0.526 218 R N -0.473 120.020 120.500 -0.013 0.000 2.062 218 R HA -0.089 4.251 4.340 -0.000 0.000 0.229 218 R C 2.385 178.633 176.300 -0.087 0.000 1.128 218 R CA 1.296 57.357 56.100 -0.065 0.000 0.960 218 R CB -0.173 30.108 30.300 -0.032 0.000 0.855 218 R HN 0.429 nan 8.270 nan 0.000 0.432 219 Q N 0.293 120.055 119.800 -0.062 0.000 2.119 219 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 219 Q C -0.152 175.795 176.000 -0.089 0.000 0.972 219 Q CA 0.954 56.720 55.803 -0.061 0.000 0.847 219 Q CB 0.362 29.078 28.738 -0.035 0.000 0.903 219 Q HN 0.029 nan 8.270 nan 0.000 0.433 220 N N -0.429 118.205 118.700 -0.110 0.000 2.747 220 N HA 0.026 4.766 4.740 -0.000 0.000 0.262 220 N C -0.722 174.664 175.510 -0.207 0.000 1.261 220 N CA -0.113 52.846 53.050 -0.151 0.000 0.809 220 N CB 1.001 39.451 38.487 -0.062 0.000 1.450 220 N HN 0.180 nan 8.380 nan 0.000 0.560 221 K N 1.278 121.441 120.400 -0.396 0.000 2.555 221 K HA 0.018 4.338 4.320 -0.000 0.000 0.193 221 K C 0.203 176.683 176.600 -0.199 0.000 1.032 221 K CA 0.963 56.960 56.287 -0.485 0.000 1.004 221 K CB -0.022 32.154 32.500 -0.540 0.000 0.804 221 K HN 0.552 nan 8.250 nan 0.000 0.496 222 H N 0.131 119.180 119.070 -0.035 0.000 2.595 222 H HA 0.141 4.697 4.556 -0.000 0.000 0.265 222 H C -0.141 175.213 175.328 0.043 0.000 0.953 222 H CA -0.511 55.544 56.048 0.011 0.000 1.197 222 H CB 0.748 30.514 29.762 0.007 0.000 1.438 222 H HN -0.084 nan 8.280 nan 0.000 0.531 223 V N 4.012 124.019 119.914 0.154 0.000 2.479 223 V HA 0.050 4.170 4.120 -0.000 0.000 0.281 223 V C -2.075 174.095 176.094 0.126 0.000 1.031 223 V CA -1.598 60.775 62.300 0.123 0.000 1.038 223 V CB 0.525 32.402 31.823 0.089 0.000 0.981 223 V HN 0.089 nan 8.190 nan 0.000 0.478 224 P HA 0.273 nan 4.420 nan 0.000 0.267 224 P C -0.712 176.610 177.300 0.036 0.000 1.205 224 P CA 0.107 63.244 63.100 0.062 0.000 0.765 224 P CB 0.422 32.143 31.700 0.035 0.000 0.828 225 L N 3.151 124.402 121.223 0.047 0.000 2.346 225 L HA 0.573 4.913 4.340 -0.000 0.000 0.276 225 L C -0.474 176.423 176.870 0.045 0.000 1.006 225 L CA -1.134 53.741 54.840 0.059 0.000 0.817 225 L CB 2.214 44.343 42.059 0.118 0.000 1.272 225 L HN 0.028 nan 8.230 nan 0.000 0.421 226 V N 2.312 122.263 119.914 0.061 0.000 2.376 226 V HA 0.253 4.373 4.120 -0.000 0.000 0.287 226 V C -0.082 176.060 176.094 0.080 0.000 1.015 226 V CA -0.806 61.548 62.300 0.090 0.000 0.834 226 V CB 1.630 33.564 31.823 0.185 0.000 1.001 226 V HN 0.620 nan 8.190 nan 0.000 0.428 227 K N 5.798 126.228 120.400 0.050 0.000 2.349 227 K HA 0.430 4.750 4.320 -0.000 0.000 0.289 227 K C -0.775 175.803 176.600 -0.038 0.000 1.064 227 K CA 0.100 56.402 56.287 0.024 0.000 0.947 227 K CB 0.308 32.816 32.500 0.014 0.000 1.007 227 K HN 0.623 nan 8.250 nan 0.000 0.478 228 L N 4.856 125.979 121.223 -0.167 0.000 2.305 228 L HA 0.388 4.728 4.340 -0.000 0.000 0.281 228 L C -0.589 176.177 176.870 -0.172 0.000 1.085 228 L CA -1.110 53.480 54.840 -0.417 0.000 0.813 228 L CB 1.448 42.741 42.059 -1.278 0.000 1.157 228 L HN 0.374 nan 8.230 nan 0.000 0.436 229 V N 1.966 121.939 119.914 0.097 0.000 2.495 229 V HA 0.225 4.345 4.120 -0.000 0.000 0.298 229 V C -0.263 176.105 176.094 0.458 0.000 1.031 229 V CA -0.839 61.637 62.300 0.293 0.000 0.871 229 V CB 1.853 33.789 31.823 0.189 0.000 0.988 229 V HN 0.674 nan 8.190 nan 0.000 0.432 230 D N 2.151 122.819 120.400 0.446 0.000 2.378 230 D HA 0.182 4.822 4.640 -0.000 0.000 0.238 230 D C 0.352 176.732 176.300 0.133 0.000 1.180 230 D CA -0.134 54.063 54.000 0.328 0.000 0.895 230 D CB 0.451 41.336 40.800 0.142 0.000 1.192 230 D HN 0.540 nan 8.370 nan 0.000 0.438 231 K N 0.791 121.244 120.400 0.088 0.000 2.437 231 K HA 0.179 4.499 4.320 -0.000 0.000 0.277 231 K C 0.804 177.377 176.600 -0.045 0.000 1.073 231 K CA 1.017 57.291 56.287 -0.021 0.000 1.105 231 K CB -0.445 32.042 32.500 -0.022 0.000 0.881 231 K HN 0.591 nan 8.250 nan 0.000 0.475 232 G N 3.172 111.922 108.800 -0.084 0.000 2.194 232 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.236 232 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.236 232 G C 0.797 175.616 174.900 -0.136 0.000 0.987 232 G CA 0.314 45.356 45.100 -0.095 0.000 0.635 232 G HN 0.657 nan 8.290 nan 0.000 0.520 233 E N -0.621 119.478 120.200 -0.168 0.000 2.276 233 E HA 0.197 4.547 4.350 -0.000 0.000 0.193 233 E C 2.428 178.645 176.600 -0.637 0.000 0.983 233 E CA 0.565 56.805 56.400 -0.267 0.000 0.861 233 E CB 0.041 29.663 29.700 -0.129 0.000 0.817 233 E HN 0.431 nan 8.360 nan 0.000 0.485 234 L N 1.301 122.197 121.223 -0.545 0.000 2.131 234 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 234 L C 1.824 178.392 176.870 -0.503 0.000 1.092 234 L CA 1.731 56.174 54.840 -0.662 0.000 0.759 234 L CB -0.082 41.820 42.059 -0.262 0.000 0.903 234 L HN 0.016 nan 8.230 nan 0.000 0.435 235 Q N -0.952 118.664 119.800 -0.306 0.000 2.311 235 Q HA -0.069 4.271 4.340 -0.000 0.000 0.203 235 Q C 2.108 178.021 176.000 -0.145 0.000 0.954 235 Q CA 0.867 56.571 55.803 -0.165 0.000 0.885 235 Q CB -0.116 28.554 28.738 -0.113 0.000 0.963 235 Q HN 0.586 nan 8.270 nan 0.000 0.471 236 Q N -0.283 119.380 119.800 -0.229 0.000 2.436 236 Q HA 0.003 4.343 4.340 -0.000 0.000 0.209 236 Q C -0.436 175.570 176.000 0.012 0.000 0.965 236 Q CA 0.238 55.971 55.803 -0.116 0.000 0.910 236 Q CB 0.123 28.793 28.738 -0.114 0.000 0.980 236 Q HN 0.442 nan 8.270 nan 0.000 0.491 237 F N 0.709 120.675 119.950 0.028 0.000 2.388 237 F HA 0.420 4.947 4.527 -0.000 0.000 0.358 237 F C -0.085 175.747 175.800 0.052 0.000 1.122 237 F CA -1.860 56.162 58.000 0.037 0.000 1.056 237 F CB 0.480 39.502 39.000 0.038 0.000 1.155 237 F HN -0.114 nan 8.300 nan 0.000 0.461 238 N N 1.641 120.506 118.700 0.274 0.000 2.294 238 N HA 0.081 4.821 4.740 -0.000 0.000 0.248 238 N C 0.147 175.764 175.510 0.178 0.000 1.300 238 N CA -0.297 52.864 53.050 0.185 0.000 0.925 238 N CB 0.385 38.945 38.487 0.122 0.000 1.188 238 N HN 0.555 nan 8.380 nan 0.000 0.512 239 D N -1.343 119.152 120.400 0.159 0.000 2.144 239 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 239 D C 1.584 177.929 176.300 0.075 0.000 0.984 239 D CA 1.065 55.153 54.000 0.147 0.000 0.834 239 D CB -0.283 40.614 40.800 0.161 0.000 0.955 239 D HN 0.700 nan 8.370 nan 0.000 0.465 240 Q N 0.303 120.139 119.800 0.060 0.000 2.050 240 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 240 Q C 2.165 178.166 176.000 0.003 0.000 0.980 240 Q CA 1.366 57.187 55.803 0.029 0.000 0.840 240 Q CB 0.096 28.854 28.738 0.034 0.000 0.898 240 Q HN -0.011 nan 8.270 nan 0.000 0.424 241 R N 0.402 120.904 120.500 0.003 0.000 2.091 241 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 241 R C 2.166 178.367 176.300 -0.166 0.000 1.136 241 R CA 1.537 57.590 56.100 -0.078 0.000 0.959 241 R CB -0.601 29.657 30.300 -0.070 0.000 0.856 241 R HN 0.366 nan 8.270 nan 0.000 0.437 242 L N 0.319 121.489 121.223 -0.089 0.000 2.201 242 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 242 L C 2.364 179.225 176.870 -0.015 0.000 1.105 242 L CA 1.125 55.952 54.840 -0.021 0.000 0.775 242 L CB -0.365 41.769 42.059 0.125 0.000 0.913 242 L HN 0.131 nan 8.230 nan 0.000 0.440 243 K N 0.405 120.774 120.400 -0.052 0.000 2.057 243 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 243 K C 1.957 178.484 176.600 -0.122 0.000 1.050 243 K CA 1.591 57.822 56.287 -0.094 0.000 0.935 243 K CB -0.132 32.337 32.500 -0.051 0.000 0.715 243 K HN 0.499 nan 8.250 nan 0.000 0.439 244 E N 0.931 121.076 120.200 -0.092 0.000 2.150 244 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 244 E C 2.010 178.505 176.600 -0.175 0.000 0.985 244 E CA 0.869 57.228 56.400 -0.069 0.000 0.814 244 E CB -0.245 29.451 29.700 -0.008 0.000 0.752 244 E HN 0.220 nan 8.360 nan 0.000 0.466 245 I N 0.711 121.111 120.570 -0.283 0.000 2.202 245 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 245 I C 2.796 178.478 176.117 -0.725 0.000 1.091 245 I CA 1.045 61.993 61.300 -0.587 0.000 1.368 245 I CB -0.205 37.621 38.000 -0.291 0.000 1.058 245 I HN 0.065 nan 8.210 nan 0.000 0.410 246 R N 1.315 121.574 120.500 -0.403 0.000 2.159 246 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 246 R C 2.358 178.408 176.300 -0.416 0.000 1.131 246 R CA 1.680 57.483 56.100 -0.495 0.000 0.982 246 R CB -0.697 29.274 30.300 -0.549 0.000 0.868 246 R HN 0.495 nan 8.270 nan 0.000 0.453 247 S N -0.939 114.558 115.700 -0.338 0.000 2.507 247 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 247 S C 1.412 175.890 174.600 -0.203 0.000 0.988 247 S CA 0.988 59.081 58.200 -0.178 0.000 0.944 247 S CB -0.387 62.791 63.200 -0.038 0.000 0.762 247 S HN 0.627 nan 8.310 nan 0.000 0.526 248 Y N -0.780 119.303 120.300 -0.362 0.000 2.572 248 Y HA 0.737 5.287 4.550 0.000 0.000 0.274 248 Y C 0.626 176.263 175.900 -0.438 0.000 1.135 248 Y CA -0.658 56.987 58.100 -0.759 0.000 1.230 248 Y CB -0.114 37.959 38.460 -0.645 0.000 1.293 248 Y HN 0.327 nan 8.280 nan 0.000 0.501 249 A N 1.612 124.156 122.820 -0.460 0.000 2.260 249 A HA 0.524 4.844 4.320 -0.000 0.000 0.314 249 A C 0.513 178.007 177.584 -0.150 0.000 1.257 249 A CA -0.489 51.441 52.037 -0.178 0.000 0.871 249 A CB 0.512 19.443 19.000 -0.116 0.000 1.166 249 A HN 0.526 nan 8.150 nan 0.000 0.522 250 I N 2.673 123.185 120.570 -0.096 0.000 2.716 250 I HA 0.185 4.355 4.170 -0.000 0.000 0.259 250 I C 1.135 177.265 176.117 0.022 0.000 1.172 250 I CA 1.074 62.295 61.300 -0.132 0.000 1.478 250 I CB -0.010 37.912 38.000 -0.130 0.000 1.104 250 I HN 0.548 nan 8.210 nan 0.000 0.439 251 G N 0.787 109.627 108.800 0.066 0.000 2.371 251 G HA2 0.552 4.512 3.960 -0.000 0.000 0.326 251 G HA3 0.552 4.512 3.960 -0.000 0.000 0.326 251 G C -1.691 173.250 174.900 0.068 0.000 1.127 251 G CA -0.401 44.734 45.100 0.058 0.000 0.885 251 G HN 0.112 nan 8.290 nan 0.000 0.477 252 L N 1.433 122.617 121.223 -0.065 0.000 2.386 252 L HA 0.780 5.120 4.340 -0.000 0.000 0.271 252 L C 0.355 177.209 176.870 -0.027 0.000 0.993 252 L CA -0.448 54.269 54.840 -0.206 0.000 0.819 252 L CB 2.359 44.012 42.059 -0.677 0.000 1.294 252 L HN 0.594 nan 8.230 nan 0.000 0.414 253 G N 4.721 113.559 108.800 0.064 0.000 3.749 253 G HA2 0.510 4.470 3.960 -0.000 0.000 0.339 253 G HA3 0.510 4.470 3.960 -0.000 0.000 0.339 253 G C -2.967 172.072 174.900 0.230 0.000 1.513 253 G CA -0.943 44.300 45.100 0.238 0.000 1.035 253 G HN 0.361 nan 8.290 nan 0.000 0.480 254 P HA 0.186 nan 4.420 nan 0.000 0.279 254 P C -0.317 176.773 177.300 -0.351 0.000 1.252 254 P CA -0.577 62.518 63.100 -0.008 0.000 0.811 254 P CB 1.510 33.184 31.700 -0.043 0.000 1.035 255 D N 0.916 120.960 120.400 -0.593 0.000 2.533 255 D HA -0.131 4.509 4.640 -0.000 0.000 0.236 255 D C 1.081 177.161 176.300 -0.366 0.000 1.137 255 D CA 0.337 53.873 54.000 -0.773 0.000 0.867 255 D CB 0.353 40.894 40.800 -0.431 0.000 1.170 255 D HN 0.424 nan 8.370 nan 0.000 0.474 256 Y N 1.521 121.618 120.300 -0.338 0.000 2.333 256 Y HA -0.186 4.364 4.550 -0.000 0.000 0.290 256 Y C 2.143 178.001 175.900 -0.071 0.000 1.144 256 Y CA 1.538 59.551 58.100 -0.145 0.000 1.228 256 Y CB -0.859 37.533 38.460 -0.114 0.000 0.985 256 Y HN 0.344 nan 8.280 nan 0.000 0.542 257 T N -3.232 110.876 114.554 -0.743 0.000 3.072 257 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 257 T C 0.980 175.544 174.700 -0.227 0.000 1.127 257 T CA 1.075 62.854 62.100 -0.536 0.000 1.107 257 T CB -0.410 68.101 68.868 -0.595 0.000 0.910 257 T HN 0.387 nan 8.240 nan 0.000 0.513 258 D N 0.701 120.992 120.400 -0.182 0.000 2.348 258 D HA 0.222 4.862 4.640 -0.000 0.000 0.211 258 D C 0.426 176.699 176.300 -0.045 0.000 0.998 258 D CA 0.109 54.043 54.000 -0.110 0.000 0.873 258 D CB 0.094 40.818 40.800 -0.128 0.000 0.925 258 D HN 0.435 nan 8.370 nan 0.000 0.524 259 L N 1.635 122.868 121.223 0.016 0.000 2.281 259 L HA 0.194 4.534 4.340 -0.000 0.000 0.285 259 L C 0.990 177.929 176.870 0.115 0.000 1.074 259 L CA -0.196 54.701 54.840 0.095 0.000 0.817 259 L CB 1.124 43.311 42.059 0.212 0.000 1.168 259 L HN -0.046 nan 8.230 nan 0.000 0.434 260 T N -1.841 112.668 114.554 -0.075 0.000 2.922 260 T HA 0.203 4.553 4.350 -0.000 0.000 0.281 260 T C 0.768 174.985 174.700 -0.805 0.000 1.005 260 T CA -0.744 61.165 62.100 -0.319 0.000 0.982 260 T CB 1.792 70.555 68.868 -0.176 0.000 1.158 260 T HN 0.615 nan 8.240 nan 0.000 0.566 261 E N 0.063 119.649 120.200 -1.022 0.000 2.106 261 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 261 E C 2.030 178.493 176.600 -0.228 0.000 0.984 261 E CA 1.162 57.121 56.400 -0.735 0.000 0.806 261 E CB -0.038 29.396 29.700 -0.443 0.000 0.750 261 E HN 0.763 nan 8.360 nan 0.000 0.458 262 Q N 0.824 120.505 119.800 -0.198 0.000 2.016 262 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 262 Q C 1.914 177.939 176.000 0.042 0.000 0.978 262 Q CA 1.804 57.560 55.803 -0.078 0.000 0.833 262 Q CB -0.563 28.125 28.738 -0.083 0.000 0.895 262 Q HN 0.225 nan 8.270 nan 0.000 0.427 263 N N 0.468 119.175 118.700 0.012 0.000 2.244 263 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 263 N C 1.410 176.991 175.510 0.118 0.000 1.016 263 N CA 1.863 54.965 53.050 0.088 0.000 0.866 263 N CB -0.865 37.650 38.487 0.046 0.000 0.980 263 N HN 0.181 nan 8.380 nan 0.000 0.430 264 T N -0.096 114.506 114.554 0.081 0.000 2.746 264 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 264 T C 1.267 175.987 174.700 0.035 0.000 1.039 264 T CA 1.605 63.749 62.100 0.073 0.000 1.142 264 T CB -0.440 68.510 68.868 0.136 0.000 0.866 264 T HN 0.396 nan 8.240 nan 0.000 0.444 265 H N -0.281 118.824 119.070 0.060 0.000 2.357 265 H HA 0.005 4.561 4.556 -0.000 0.000 0.301 265 H C 2.232 177.675 175.328 0.193 0.000 1.082 265 H CA 1.519 57.673 56.048 0.177 0.000 1.342 265 H CB -0.415 29.515 29.762 0.280 0.000 1.389 265 H HN 0.383 nan 8.280 nan 0.000 0.511 266 H N 0.480 119.665 119.070 0.192 0.000 2.319 266 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 266 H C 2.038 177.429 175.328 0.106 0.000 1.092 266 H CA 1.700 57.831 56.048 0.139 0.000 1.302 266 H CB -0.464 29.362 29.762 0.106 0.000 1.373 266 H HN 0.249 nan 8.280 nan 0.000 0.497 267 L N -0.199 121.020 121.223 -0.007 0.000 2.093 267 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 267 L C 2.520 179.377 176.870 -0.021 0.000 1.085 267 L CA 1.141 55.982 54.840 0.003 0.000 0.755 267 L CB -0.322 41.722 42.059 -0.026 0.000 0.904 267 L HN 0.175 nan 8.230 nan 0.000 0.435 268 K N -0.072 120.163 120.400 -0.275 0.000 2.097 268 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 268 K C 1.623 177.939 176.600 -0.473 0.000 1.050 268 K CA 1.181 57.055 56.287 -0.688 0.000 0.938 268 K CB -0.434 31.027 32.500 -1.732 0.000 0.718 268 K HN 0.277 nan 8.250 nan 0.000 0.442 269 D N 0.762 121.123 120.400 -0.065 0.000 2.264 269 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 269 D C 1.674 178.002 176.300 0.047 0.000 0.966 269 D CA 0.599 54.723 54.000 0.207 0.000 0.864 269 D CB 0.034 41.010 40.800 0.292 0.000 0.933 269 D HN 0.135 nan 8.370 nan 0.000 0.499 270 L N -0.805 120.368 121.223 -0.083 0.000 2.599 270 L HA 0.170 4.510 4.340 -0.000 0.000 0.230 270 L C 1.478 178.173 176.870 -0.293 0.000 1.141 270 L CA 0.411 55.150 54.840 -0.169 0.000 0.877 270 L CB 0.103 42.050 42.059 -0.186 0.000 1.009 270 L HN 0.129 nan 8.230 nan 0.000 0.447 271 G N -0.908 107.779 108.800 -0.188 0.000 2.159 271 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.227 271 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.227 271 G C 0.098 174.796 174.900 -0.336 0.000 0.986 271 G CA -0.634 44.372 45.100 -0.157 0.000 0.651 271 G HN 0.101 nan 8.290 nan 0.000 0.523 272 F N 0.923 120.755 119.950 -0.198 0.000 2.471 272 F HA 0.554 5.081 4.527 0.000 0.000 0.353 272 F C 1.405 177.073 175.800 -0.221 0.000 1.113 272 F CA -0.559 57.308 58.000 -0.222 0.000 1.262 272 F CB 0.598 39.477 39.000 -0.201 0.000 1.146 272 F HN -0.008 nan 8.300 nan 0.000 0.578 273 I N 3.439 124.008 120.570 -0.001 0.000 2.441 273 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 273 I C -0.602 175.396 176.117 -0.200 0.000 1.049 273 I CA -0.390 60.831 61.300 -0.131 0.000 1.381 273 I CB 0.666 38.547 38.000 -0.198 0.000 1.409 273 I HN 0.128 nan 8.210 nan 0.000 0.523 274 V N 6.399 126.188 119.914 -0.209 0.000 2.384 274 V HA 0.287 4.407 4.120 -0.000 0.000 0.287 274 V C -0.461 175.616 176.094 -0.029 0.000 1.020 274 V CA -0.546 61.681 62.300 -0.123 0.000 0.850 274 V CB 0.924 32.714 31.823 -0.055 0.000 0.987 274 V HN 0.657 nan 8.190 nan 0.000 0.436 275 H N 5.578 124.698 119.070 0.083 0.000 2.675 275 H HA 0.309 4.865 4.556 -0.000 0.000 0.258 275 H C -2.568 172.893 175.328 0.221 0.000 1.271 275 H CA -1.940 54.149 56.048 0.069 0.000 1.462 275 H CB 1.780 31.506 29.762 -0.060 0.000 1.467 275 H HN 0.483 nan 8.280 nan 0.000 0.501 276 P HA -0.052 nan 4.420 nan 0.000 0.271 276 P C -0.847 176.645 177.300 0.320 0.000 1.218 276 P CA 0.123 63.351 63.100 0.213 0.000 0.780 276 P CB 1.037 32.819 31.700 0.136 0.000 0.901 277 Y N -1.586 118.820 120.300 0.176 0.000 2.650 277 Y HA 0.647 5.197 4.550 -0.000 0.000 0.331 277 Y C -0.094 175.876 175.900 0.116 0.000 1.082 277 Y CA -1.288 56.829 58.100 0.028 0.000 1.171 277 Y CB -0.033 38.220 38.460 -0.345 0.000 1.326 277 Y HN 0.111 nan 8.280 nan 0.000 0.513 278 T N 2.415 117.062 114.554 0.156 0.000 2.737 278 T HA 0.398 4.748 4.350 -0.000 0.000 0.296 278 T C -0.588 173.997 174.700 -0.192 0.000 0.922 278 T CA -0.523 61.529 62.100 -0.080 0.000 1.079 278 T CB 0.189 68.880 68.868 -0.296 0.000 0.892 278 T HN 0.519 nan 8.240 nan 0.000 0.514 279 V N 5.231 124.946 119.914 -0.333 0.000 2.304 279 V HA 0.256 4.376 4.120 -0.000 0.000 0.269 279 V C 0.670 176.598 176.094 -0.277 0.000 1.036 279 V CA -0.692 61.276 62.300 -0.553 0.000 0.840 279 V CB 0.645 32.127 31.823 -0.568 0.000 1.036 279 V HN 0.784 nan 8.190 nan 0.000 0.466 280 N N 2.085 120.676 118.700 -0.181 0.000 2.322 280 N HA 0.078 4.818 4.740 -0.000 0.000 0.181 280 N C 0.379 175.847 175.510 -0.069 0.000 1.088 280 N CA 0.099 53.157 53.050 0.012 0.000 0.885 280 N CB 0.793 39.386 38.487 0.177 0.000 1.013 280 N HN 0.579 nan 8.380 nan 0.000 0.472 281 E N 0.869 120.995 120.200 -0.123 0.000 2.191 281 E HA 0.214 4.564 4.350 -0.000 0.000 0.278 281 E C 0.598 177.142 176.600 -0.093 0.000 0.972 281 E CA -0.308 56.029 56.400 -0.106 0.000 0.804 281 E CB 1.909 31.565 29.700 -0.073 0.000 1.110 281 E HN -0.007 nan 8.360 nan 0.000 0.394 282 K N 1.305 121.662 120.400 -0.071 0.000 2.152 282 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 282 K C 1.667 178.234 176.600 -0.056 0.000 1.048 282 K CA 1.368 57.624 56.287 -0.052 0.000 0.933 282 K CB 0.038 32.510 32.500 -0.047 0.000 0.721 282 K HN 0.481 nan 8.250 nan 0.000 0.447 283 A N 1.835 124.622 122.820 -0.054 0.000 1.897 283 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 283 A C 1.664 179.213 177.584 -0.059 0.000 1.181 283 A CA 1.524 53.533 52.037 -0.046 0.000 0.620 283 A CB -0.212 18.771 19.000 -0.027 0.000 0.821 283 A HN 0.207 nan 8.150 nan 0.000 0.443 284 D N -0.305 120.055 120.400 -0.068 0.000 2.144 284 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 284 D C 2.014 178.235 176.300 -0.132 0.000 0.978 284 D CA 1.334 55.281 54.000 -0.090 0.000 0.833 284 D CB -0.273 40.442 40.800 -0.142 0.000 0.961 284 D HN 0.476 nan 8.370 nan 0.000 0.470 285 M N 0.215 119.749 119.600 -0.110 0.000 2.080 285 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 285 M C 2.338 178.602 176.300 -0.060 0.000 1.068 285 M CA 1.071 56.351 55.300 -0.033 0.000 1.109 285 M CB -0.224 32.422 32.600 0.078 0.000 1.342 285 M HN 0.002 nan 8.290 nan 0.000 0.405 286 L N 0.163 121.328 121.223 -0.097 0.000 2.027 286 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 286 L C 2.572 179.355 176.870 -0.144 0.000 1.074 286 L CA 1.797 56.562 54.840 -0.125 0.000 0.745 286 L CB -0.566 41.437 42.059 -0.095 0.000 0.898 286 L HN 0.174 nan 8.230 nan 0.000 0.433 287 R N -0.684 119.712 120.500 -0.174 0.000 2.096 287 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 287 R C 2.242 178.173 176.300 -0.615 0.000 1.139 287 R CA 2.132 58.046 56.100 -0.309 0.000 0.952 287 R CB -0.383 29.759 30.300 -0.264 0.000 0.854 287 R HN 0.430 nan 8.270 nan 0.000 0.436 288 L N 0.044 120.999 121.223 -0.447 0.000 2.109 288 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 288 L C 2.058 178.895 176.870 -0.055 0.000 1.086 288 L CA 1.306 55.939 54.840 -0.345 0.000 0.760 288 L CB -0.497 41.506 42.059 -0.094 0.000 0.910 288 L HN 0.323 nan 8.230 nan 0.000 0.437 289 N N 0.096 118.767 118.700 -0.048 0.000 2.149 289 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 289 N C 1.628 177.245 175.510 0.178 0.000 1.019 289 N CA 1.021 54.075 53.050 0.008 0.000 0.857 289 N CB 0.031 38.259 38.487 -0.431 0.000 0.997 289 N HN 0.342 nan 8.380 nan 0.000 0.426 290 K N -0.092 120.359 120.400 0.085 0.000 2.296 290 K HA -0.061 4.259 4.320 -0.000 0.000 0.200 290 K C 1.133 177.958 176.600 0.375 0.000 1.048 290 K CA 0.590 56.990 56.287 0.189 0.000 0.966 290 K CB 0.049 32.613 32.500 0.107 0.000 0.754 290 K HN 0.234 nan 8.250 nan 0.000 0.466 291 Y N 0.429 120.870 120.300 0.236 0.000 2.352 291 Y HA -0.018 4.532 4.550 -0.000 0.000 0.292 291 Y C 1.617 177.668 175.900 0.252 0.000 1.136 291 Y CA 0.842 59.126 58.100 0.307 0.000 1.227 291 Y CB -0.555 38.039 38.460 0.225 0.000 0.991 291 Y HN 0.259 nan 8.280 nan 0.000 0.545 292 G N 0.273 109.300 108.800 0.378 0.000 2.270 292 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.224 292 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.224 292 G C 0.087 175.072 174.900 0.142 0.000 1.079 292 G CA -0.012 45.245 45.100 0.262 0.000 0.807 292 G HN 0.443 nan 8.290 nan 0.000 0.492 293 V N -2.983 117.084 119.914 0.255 0.000 3.185 293 V HA 0.589 4.709 4.120 -0.000 0.000 0.305 293 V C 0.877 177.164 176.094 0.321 0.000 1.090 293 V CA 0.426 62.864 62.300 0.230 0.000 1.107 293 V CB 1.566 33.539 31.823 0.250 0.000 1.061 293 V HN 0.144 nan 8.190 nan 0.000 0.480 294 D N 1.052 121.624 120.400 0.286 0.000 2.395 294 D HA 0.413 5.053 4.640 -0.000 0.000 0.213 294 D C 0.509 177.105 176.300 0.494 0.000 1.110 294 D CA 1.139 55.318 54.000 0.298 0.000 0.835 294 D CB 1.047 41.945 40.800 0.164 0.000 0.965 294 D HN 1.081 nan 8.370 nan 0.000 0.505 295 G N 0.134 109.247 108.800 0.523 0.000 2.321 295 G HA2 0.301 4.261 3.960 -0.000 0.000 0.298 295 G HA3 0.301 4.261 3.960 -0.000 0.000 0.298 295 G C -1.487 173.382 174.900 -0.052 0.000 1.385 295 G CA -0.313 44.947 45.100 0.267 0.000 0.856 295 G HN 0.102 nan 8.290 nan 0.000 0.584 296 V N -2.246 117.374 119.914 -0.490 0.000 2.876 296 V HA 0.875 4.995 4.120 -0.000 0.000 0.312 296 V C -0.514 175.249 176.094 -0.551 0.000 1.085 296 V CA -1.470 60.521 62.300 -0.516 0.000 0.945 296 V CB 1.623 33.029 31.823 -0.695 0.000 1.017 296 V HN 0.827 nan 8.190 nan 0.000 0.428 297 F N 2.060 121.819 119.950 -0.318 0.000 2.495 297 F HA 0.631 5.158 4.527 0.000 0.000 0.365 297 F C 0.924 176.541 175.800 -0.304 0.000 1.090 297 F CA 0.712 58.548 58.000 -0.274 0.000 1.235 297 F CB 1.271 40.157 39.000 -0.191 0.000 1.119 297 F HN 0.830 nan 8.300 nan 0.000 0.562 298 T N 2.502 117.014 114.554 -0.070 0.000 2.956 298 T HA 0.247 4.597 4.350 -0.000 0.000 0.312 298 T C 0.446 175.097 174.700 -0.081 0.000 1.151 298 T CA -0.856 61.178 62.100 -0.111 0.000 1.024 298 T CB 0.894 69.681 68.868 -0.136 0.000 1.140 298 T HN 0.485 nan 8.240 nan 0.000 0.473 299 N N 1.912 120.513 118.700 -0.165 0.000 2.515 299 N HA 0.146 4.886 4.740 -0.000 0.000 0.185 299 N C -0.603 174.380 175.510 -0.877 0.000 1.109 299 N CA 0.556 53.320 53.050 -0.477 0.000 0.903 299 N CB -0.008 38.112 38.487 -0.611 0.000 0.969 299 N HN 0.516 nan 8.380 nan 0.000 0.450 300 F N -0.442 119.395 119.950 -0.190 0.000 2.686 300 F HA 0.457 4.984 4.527 -0.000 0.000 0.365 300 F C 0.947 176.739 175.800 -0.014 0.000 1.196 300 F CA -0.910 56.980 58.000 -0.183 0.000 1.198 300 F CB 0.758 39.656 39.000 -0.170 0.000 1.454 300 F HN -0.156 nan 8.300 nan 0.000 0.539 301 A N 0.790 123.684 122.820 0.124 0.000 1.930 301 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 301 A C 2.107 179.791 177.584 0.167 0.000 1.175 301 A CA 1.949 54.066 52.037 0.132 0.000 0.627 301 A CB -0.434 18.617 19.000 0.085 0.000 0.815 301 A HN 0.641 nan 8.150 nan 0.000 0.443 302 D N 0.553 121.067 120.400 0.191 0.000 2.116 302 D HA -0.246 4.394 4.640 -0.000 0.000 0.193 302 D C 1.611 177.988 176.300 0.128 0.000 0.998 302 D CA 1.921 56.011 54.000 0.150 0.000 0.836 302 D CB -0.647 40.243 40.800 0.151 0.000 0.951 302 D HN 0.489 nan 8.370 nan 0.000 0.449 303 K N -1.059 119.443 120.400 0.171 0.000 2.097 303 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 303 K C 2.229 178.894 176.600 0.107 0.000 1.049 303 K CA 1.160 57.514 56.287 0.112 0.000 0.933 303 K CB -0.368 32.190 32.500 0.097 0.000 0.717 303 K HN 0.177 nan 8.250 nan 0.000 0.442 304 Y N 2.000 122.298 120.300 -0.003 0.000 2.263 304 Y HA -0.124 4.426 4.550 -0.000 0.000 0.292 304 Y C 1.774 177.643 175.900 -0.051 0.000 1.130 304 Y CA 1.378 59.449 58.100 -0.049 0.000 1.179 304 Y CB 0.118 38.549 38.460 -0.049 0.000 0.998 304 Y HN -0.120 nan 8.280 nan 0.000 0.532 305 K N -0.052 120.327 120.400 -0.035 0.000 2.148 305 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 305 K C 1.907 178.441 176.600 -0.110 0.000 1.050 305 K CA 1.536 57.763 56.287 -0.101 0.000 0.942 305 K CB -0.050 32.446 32.500 -0.006 0.000 0.724 305 K HN 0.411 nan 8.250 nan 0.000 0.446 306 E N 0.189 120.349 120.200 -0.068 0.000 2.072 306 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 306 E C 1.902 178.436 176.600 -0.111 0.000 0.985 306 E CA 1.059 57.420 56.400 -0.066 0.000 0.801 306 E CB 0.094 29.777 29.700 -0.028 0.000 0.750 306 E HN 0.004 nan 8.360 nan 0.000 0.452 307 V N 1.270 121.090 119.914 -0.157 0.000 2.407 307 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 307 V C 2.142 178.054 176.094 -0.304 0.000 1.055 307 V CA 1.406 63.580 62.300 -0.210 0.000 1.049 307 V CB -0.381 31.319 31.823 -0.204 0.000 0.662 307 V HN 0.272 nan 8.190 nan 0.000 0.455 308 I N -0.492 119.830 120.570 -0.413 0.000 2.163 308 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 308 I C 2.577 178.605 176.117 -0.149 0.000 1.085 308 I CA 1.700 62.793 61.300 -0.346 0.000 1.347 308 I CB -0.427 37.385 38.000 -0.315 0.000 1.044 308 I HN 0.251 nan 8.210 nan 0.000 0.408 309 K N 0.558 120.888 120.400 -0.118 0.000 1.985 309 K HA -0.092 4.228 4.320 -0.000 0.000 0.210 309 K C 0.851 177.417 176.600 -0.057 0.000 1.047 309 K CA 1.170 57.419 56.287 -0.064 0.000 0.932 309 K CB -0.118 32.350 32.500 -0.052 0.000 0.716 309 K HN 0.350 nan 8.250 nan 0.000 0.439 310 E N 0.000 120.157 120.200 -0.071 0.000 2.725 310 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 310 E CA 0.000 56.367 56.400 -0.054 0.000 0.976 310 E CB 0.000 29.669 29.700 -0.051 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440