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 2p76_1_G 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 0.000 175.998 176.000 -0.003 0.000 1.003 44 Q CA 0.000 55.740 55.803 -0.105 0.000 1.022 44 Q CB 0.000 28.679 28.738 -0.098 0.000 1.108 45 W N 1.127 122.344 121.300 -0.138 0.000 2.353 45 W HA 0.561 5.221 4.660 -0.000 0.000 0.377 45 W C 0.583 176.978 176.519 -0.206 0.000 1.375 45 W CA -0.637 56.612 57.345 -0.159 0.000 1.503 45 W CB 0.378 29.796 29.460 -0.069 0.000 1.345 45 W HN 0.142 nan 8.180 nan 0.000 0.683 46 H N 0.460 119.647 119.070 0.195 0.000 2.467 46 H HA 0.355 4.911 4.556 -0.000 0.000 0.331 46 H C 0.013 175.389 175.328 0.080 0.000 1.120 46 H CA 0.218 56.319 56.048 0.088 0.000 1.270 46 H CB 1.238 31.012 29.762 0.020 0.000 1.466 46 H HN 0.116 nan 8.280 nan 0.000 0.504 47 T N 0.489 115.168 114.554 0.207 0.000 2.908 47 T HA 0.250 4.600 4.350 -0.000 0.000 0.290 47 T C 0.289 175.063 174.700 0.124 0.000 1.034 47 T CA -1.264 60.913 62.100 0.129 0.000 1.010 47 T CB 1.334 70.250 68.868 0.080 0.000 1.068 47 T HN 0.403 nan 8.240 nan 0.000 0.481 48 N N 1.296 120.074 118.700 0.130 0.000 2.167 48 N HA -0.054 4.686 4.740 -0.000 0.000 0.258 48 N C 1.221 176.803 175.510 0.120 0.000 1.241 48 N CA 0.110 53.260 53.050 0.165 0.000 0.829 48 N CB 0.453 39.058 38.487 0.196 0.000 1.072 48 N HN 0.588 nan 8.380 nan 0.000 0.466 49 L N 0.893 122.191 121.223 0.126 0.000 2.376 49 L HA -0.110 4.230 4.340 -0.000 0.000 0.219 49 L C 2.213 179.121 176.870 0.063 0.000 1.133 49 L CA 0.965 55.858 54.840 0.090 0.000 0.816 49 L CB -0.686 41.427 42.059 0.091 0.000 0.933 49 L HN 0.655 nan 8.230 nan 0.000 0.449 50 T N -3.739 110.852 114.554 0.062 0.000 3.113 50 T HA -0.076 4.274 4.350 -0.000 0.000 0.263 50 T C 1.149 175.842 174.700 -0.011 0.000 1.143 50 T CA 0.760 62.846 62.100 -0.023 0.000 1.090 50 T CB -0.266 68.556 68.868 -0.077 0.000 0.922 50 T HN 0.405 nan 8.240 nan 0.000 0.521 51 N N 0.687 119.402 118.700 0.024 0.000 2.901 51 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 51 N C -0.950 174.567 175.510 0.012 0.000 1.044 51 N CA 0.921 53.983 53.050 0.020 0.000 0.847 51 N CB -1.673 36.821 38.487 0.011 0.000 1.127 51 N HN 0.795 nan 8.380 nan 0.000 0.562 52 E N -0.310 119.901 120.200 0.018 0.000 2.266 52 E HA 0.263 4.613 4.350 -0.000 0.000 0.277 52 E C 0.980 177.577 176.600 -0.006 0.000 1.018 52 E CA -0.745 55.665 56.400 0.016 0.000 0.840 52 E CB 1.208 30.929 29.700 0.034 0.000 1.082 52 E HN 0.200 nan 8.360 nan 0.000 0.395 53 R N 1.991 122.459 120.500 -0.053 0.000 2.073 53 R HA 0.009 4.349 4.340 -0.000 0.000 0.229 53 R C -0.353 175.697 176.300 -0.418 0.000 1.120 53 R CA 1.431 57.392 56.100 -0.232 0.000 0.967 53 R CB 0.173 30.318 30.300 -0.260 0.000 0.862 53 R HN 0.427 nan 8.270 nan 0.000 0.436 54 F N -0.266 119.726 119.950 0.069 0.000 2.499 54 F HA 0.352 4.879 4.527 -0.000 0.000 0.333 54 F C -0.102 175.756 175.800 0.098 0.000 1.138 54 F CA -0.780 57.279 58.000 0.098 0.000 0.945 54 F CB 1.889 40.910 39.000 0.035 0.000 1.181 54 F HN -0.232 nan 8.300 nan 0.000 0.435 55 T N 1.922 116.634 114.554 0.263 0.000 2.875 55 T HA 0.446 4.796 4.350 -0.000 0.000 0.284 55 T C -0.206 174.585 174.700 0.153 0.000 0.995 55 T CA -0.223 61.967 62.100 0.150 0.000 1.060 55 T CB 0.578 69.510 68.868 0.107 0.000 0.967 55 T HN 0.553 nan 8.240 nan 0.000 0.476 56 T N 6.211 120.848 114.554 0.137 0.000 2.853 56 T HA 0.419 4.769 4.350 -0.000 0.000 0.317 56 T C 0.137 174.824 174.700 -0.022 0.000 1.059 56 T CA -0.349 61.821 62.100 0.116 0.000 0.954 56 T CB -0.305 68.683 68.868 0.199 0.000 0.994 56 T HN 0.515 nan 8.240 nan 0.000 0.479 57 I N 2.869 123.304 120.570 -0.226 0.000 2.322 57 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 57 I C 0.937 176.960 176.117 -0.156 0.000 1.060 57 I CA -0.765 60.357 61.300 -0.297 0.000 1.309 57 I CB 0.775 38.199 38.000 -0.960 0.000 1.415 57 I HN 0.565 nan 8.210 nan 0.000 0.492 58 A N 6.527 129.330 122.820 -0.028 0.000 2.785 58 A HA -0.003 4.317 4.320 -0.000 0.000 0.294 58 A C 0.581 178.206 177.584 0.069 0.000 1.597 58 A CA -0.137 51.906 52.037 0.009 0.000 1.283 58 A CB -0.864 18.151 19.000 0.024 0.000 1.088 58 A HN 0.797 nan 8.150 nan 0.000 0.568 59 H N 2.853 121.902 119.070 -0.034 0.000 3.257 59 H HA -0.040 4.516 4.556 -0.000 0.000 0.256 59 H C 0.388 175.665 175.328 -0.085 0.000 0.885 59 H CA 0.703 56.761 56.048 0.016 0.000 1.406 59 H CB -0.073 29.689 29.762 -0.001 0.000 1.506 59 H HN 0.848 nan 8.280 nan 0.000 0.527 60 R N 2.181 122.552 120.500 -0.215 0.000 3.770 60 R HA -0.248 4.092 4.340 -0.000 0.000 0.305 60 R C 0.899 177.010 176.300 -0.314 0.000 1.184 60 R CA 0.471 56.273 56.100 -0.498 0.000 0.823 60 R CB -2.004 27.686 30.300 -1.016 0.000 1.285 60 R HN 1.084 nan 8.270 nan 0.000 0.499 61 G N -0.660 108.131 108.800 -0.014 0.000 2.508 61 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.220 61 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.220 61 G C -0.005 174.811 174.900 -0.140 0.000 1.287 61 G CA 0.069 45.170 45.100 0.002 0.000 0.916 61 G HN 0.832 nan 8.290 nan 0.000 0.574 62 A N 0.052 122.769 122.820 -0.172 0.000 3.033 62 A HA 0.634 4.954 4.320 -0.000 0.000 0.250 62 A C 1.964 179.310 177.584 -0.398 0.000 1.633 62 A CA 1.677 53.599 52.037 -0.191 0.000 1.290 62 A CB -0.668 18.311 19.000 -0.036 0.000 1.048 62 A HN 2.058 nan 8.150 nan 0.000 0.648 63 S N 0.874 116.305 115.700 -0.447 0.000 2.393 63 S HA -0.224 4.246 4.470 -0.000 0.000 0.234 63 S C 2.024 176.253 174.600 -0.618 0.000 1.064 63 S CA 2.423 60.320 58.200 -0.506 0.000 1.088 63 S CB -0.334 62.614 63.200 -0.421 0.000 0.939 63 S HN 0.864 nan 8.310 nan 0.000 0.448 64 G N -1.817 106.411 108.800 -0.953 0.000 2.534 64 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.217 64 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.217 64 G C 0.831 175.172 174.900 -0.930 0.000 1.128 64 G CA 0.751 45.129 45.100 -1.204 0.000 0.784 64 G HN 0.645 nan 8.290 nan 0.000 0.542 65 Y N -0.331 119.686 120.300 -0.471 0.000 2.483 65 Y HA 0.623 5.173 4.550 -0.000 0.000 0.258 65 Y C 1.192 176.910 175.900 -0.303 0.000 1.083 65 Y CA -0.624 57.266 58.100 -0.349 0.000 1.283 65 Y CB 0.326 38.647 38.460 -0.232 0.000 1.178 65 Y HN 0.256 nan 8.280 nan 0.000 0.515 66 A N 0.616 122.998 122.820 -0.730 0.000 2.527 66 A HA 0.661 4.981 4.320 -0.000 0.000 0.293 66 A C -2.834 173.663 177.584 -1.811 0.000 1.117 66 A CA -2.039 49.151 52.037 -1.412 0.000 0.723 66 A CB 0.878 19.391 19.000 -0.812 0.000 1.313 66 A HN -0.177 nan 8.150 nan 0.000 0.411 67 P HA 0.093 nan 4.420 nan 0.000 0.264 67 P C -0.173 176.867 177.300 -0.435 0.000 1.229 67 P CA 0.325 62.895 63.100 -0.883 0.000 0.780 67 P CB -0.139 31.237 31.700 -0.540 0.000 0.808 68 E N 4.028 124.101 120.200 -0.213 0.000 2.641 68 E HA -0.200 4.150 4.350 -0.000 0.000 0.272 68 E C -0.175 176.234 176.600 -0.317 0.000 0.990 68 E CA -0.048 56.147 56.400 -0.342 0.000 0.971 68 E CB -0.514 29.024 29.700 -0.270 0.000 0.967 68 E HN 0.465 nan 8.360 nan 0.000 0.464 69 H N -0.147 118.701 119.070 -0.371 0.000 2.604 69 H HA -0.159 4.397 4.556 -0.000 0.000 0.321 69 H C -0.442 174.639 175.328 -0.411 0.000 1.132 69 H CA 1.394 57.202 56.048 -0.401 0.000 1.129 69 H CB -2.201 27.524 29.762 -0.061 0.000 1.526 69 H HN 0.784 nan 8.280 nan 0.000 0.415 70 T N -4.161 110.064 114.554 -0.548 0.000 2.883 70 T HA 0.466 4.816 4.350 -0.000 0.000 0.301 70 T C 1.021 175.638 174.700 -0.138 0.000 1.158 70 T CA -0.962 60.971 62.100 -0.278 0.000 1.007 70 T CB 1.237 69.970 68.868 -0.225 0.000 1.186 70 T HN -0.140 nan 8.240 nan 0.000 0.499 71 F N 1.068 121.035 119.950 0.028 0.000 2.154 71 F HA -0.094 4.433 4.527 -0.000 0.000 0.301 71 F C 2.602 178.462 175.800 0.101 0.000 1.087 71 F CA 1.336 59.456 58.000 0.200 0.000 1.274 71 F CB -1.401 37.701 39.000 0.170 0.000 1.009 71 F HN 0.609 nan 8.300 nan 0.000 0.485 72 Q N 0.076 119.974 119.800 0.162 0.000 2.014 72 Q HA -0.173 4.167 4.340 -0.000 0.000 0.207 72 Q C 2.550 178.511 176.000 -0.065 0.000 0.993 72 Q CA 2.283 58.109 55.803 0.039 0.000 0.850 72 Q CB -0.975 27.701 28.738 -0.102 0.000 0.916 72 Q HN 0.354 nan 8.270 nan 0.000 0.417 73 A N -0.511 122.149 122.820 -0.266 0.000 1.940 73 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 73 A C 1.755 179.244 177.584 -0.158 0.000 1.176 73 A CA 1.571 53.408 52.037 -0.334 0.000 0.631 73 A CB -0.795 17.877 19.000 -0.546 0.000 0.814 73 A HN 0.424 nan 8.150 nan 0.000 0.446 74 Y N 0.373 120.678 120.300 0.008 0.000 2.220 74 Y HA -0.099 4.451 4.550 -0.000 0.000 0.291 74 Y C 2.254 178.112 175.900 -0.069 0.000 1.129 74 Y CA 0.639 58.691 58.100 -0.080 0.000 1.161 74 Y CB -0.766 37.651 38.460 -0.072 0.000 0.997 74 Y HN 0.290 nan 8.280 nan 0.000 0.522 75 D N 0.238 120.804 120.400 0.277 0.000 2.104 75 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 75 D C 2.123 178.509 176.300 0.144 0.000 0.994 75 D CA 1.485 55.642 54.000 0.262 0.000 0.830 75 D CB -0.194 40.751 40.800 0.242 0.000 0.959 75 D HN 0.254 nan 8.370 nan 0.000 0.452 76 K N 0.613 121.070 120.400 0.096 0.000 2.002 76 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 76 K C 2.192 178.825 176.600 0.056 0.000 1.048 76 K CA 1.920 58.245 56.287 0.064 0.000 0.930 76 K CB -0.054 32.476 32.500 0.051 0.000 0.714 76 K HN 0.123 nan 8.250 nan 0.000 0.438 77 S N -0.764 114.967 115.700 0.052 0.000 2.402 77 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 77 S C 1.998 176.626 174.600 0.047 0.000 1.021 77 S CA 1.323 59.551 58.200 0.047 0.000 0.974 77 S CB -0.467 62.753 63.200 0.034 0.000 0.800 77 S HN 0.499 nan 8.310 nan 0.000 0.484 78 H N 1.811 120.836 119.070 -0.074 0.000 2.344 78 H HA 0.273 4.829 4.556 -0.000 0.000 0.307 78 H C 1.869 177.170 175.328 -0.044 0.000 1.057 78 H CA 1.828 57.808 56.048 -0.113 0.000 1.373 78 H CB -0.533 29.075 29.762 -0.257 0.000 1.421 78 H HN 0.522 nan 8.280 nan 0.000 0.532 79 N N -0.481 118.170 118.700 -0.082 0.000 2.197 79 N HA -0.067 4.673 4.740 -0.000 0.000 0.184 79 N C 1.709 177.176 175.510 -0.072 0.000 1.030 79 N CA 0.801 53.790 53.050 -0.102 0.000 0.851 79 N CB 0.248 38.751 38.487 0.026 0.000 1.003 79 N HN 0.391 nan 8.380 nan 0.000 0.430 80 E N 1.237 121.423 120.200 -0.023 0.000 2.011 80 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 80 E C 1.748 178.334 176.600 -0.024 0.000 0.979 80 E CA 0.563 56.953 56.400 -0.017 0.000 0.822 80 E CB 0.056 29.758 29.700 0.003 0.000 0.782 80 E HN 0.175 nan 8.360 nan 0.000 0.459 81 L N 0.653 121.875 121.223 -0.003 0.000 2.456 81 L HA -0.027 4.313 4.340 -0.000 0.000 0.224 81 L C 0.345 177.208 176.870 -0.012 0.000 1.148 81 L CA 0.537 55.383 54.840 0.011 0.000 0.825 81 L CB -0.540 41.555 42.059 0.060 0.000 0.937 81 L HN 0.199 nan 8.230 nan 0.000 0.450 82 K N 0.166 120.535 120.400 -0.051 0.000 3.419 82 K HA -0.173 4.147 4.320 -0.000 0.000 0.272 82 K C 0.206 176.776 176.600 -0.051 0.000 0.973 82 K CA 0.307 56.539 56.287 -0.091 0.000 0.749 82 K CB -1.535 30.910 32.500 -0.092 0.000 1.403 82 K HN 0.390 nan 8.250 nan 0.000 0.456 83 A N 0.483 123.291 122.820 -0.020 0.000 2.304 83 A HA 0.429 4.748 4.320 -0.000 0.000 0.271 83 A C 1.434 178.999 177.584 -0.032 0.000 1.091 83 A CA -0.067 51.970 52.037 0.001 0.000 0.812 83 A CB 0.718 19.732 19.000 0.024 0.000 1.056 83 A HN 0.328 nan 8.150 nan 0.000 0.489 84 S N -0.718 114.954 115.700 -0.047 0.000 2.356 84 S HA -0.030 4.440 4.470 -0.000 0.000 0.223 84 S C -0.032 174.353 174.600 -0.358 0.000 1.032 84 S CA 1.471 59.562 58.200 -0.182 0.000 1.005 84 S CB -0.384 62.745 63.200 -0.119 0.000 0.867 84 S HN 0.615 nan 8.310 nan 0.000 0.449 85 Y N -0.628 119.630 120.300 -0.069 0.000 2.536 85 Y HA 0.563 5.113 4.550 -0.000 0.000 0.347 85 Y C -0.276 175.560 175.900 -0.107 0.000 1.000 85 Y CA -1.076 56.977 58.100 -0.078 0.000 1.051 85 Y CB 1.081 39.552 38.460 0.019 0.000 1.259 85 Y HN -0.052 nan 8.280 nan 0.000 0.468 86 I N 2.448 123.025 120.570 0.011 0.000 2.306 86 I HA 0.180 4.350 4.170 -0.000 0.000 0.288 86 I C -0.164 176.012 176.117 0.099 0.000 1.036 86 I CA -0.530 60.710 61.300 -0.100 0.000 1.221 86 I CB 0.784 38.508 38.000 -0.461 0.000 1.385 86 I HN 0.491 nan 8.210 nan 0.000 0.472 87 E N 7.898 128.210 120.200 0.188 0.000 2.223 87 E HA 0.405 4.754 4.350 -0.000 0.000 0.282 87 E C -0.966 175.857 176.600 0.372 0.000 1.046 87 E CA -0.301 56.272 56.400 0.288 0.000 0.857 87 E CB 1.101 30.971 29.700 0.282 0.000 1.055 87 E HN 0.504 nan 8.360 nan 0.000 0.409 88 I N 3.496 124.257 120.570 0.319 0.000 2.509 88 I HA 0.241 4.411 4.170 -0.000 0.000 0.293 88 I C -0.298 175.890 176.117 0.119 0.000 1.020 88 I CA -0.865 60.585 61.300 0.249 0.000 1.088 88 I CB 1.867 39.936 38.000 0.114 0.000 1.267 88 I HN 0.210 nan 8.210 nan 0.000 0.430 89 D N 7.021 127.342 120.400 -0.132 0.000 2.303 89 D HA 0.479 5.119 4.640 -0.000 0.000 0.236 89 D C -0.504 175.677 176.300 -0.198 0.000 1.068 89 D CA -0.235 53.691 54.000 -0.124 0.000 0.830 89 D CB 2.247 43.015 40.800 -0.052 0.000 1.109 89 D HN 0.258 nan 8.370 nan 0.000 0.496 90 L N 2.468 123.622 121.223 -0.115 0.000 2.307 90 L HA 0.364 4.704 4.340 -0.000 0.000 0.282 90 L C 0.410 177.162 176.870 -0.196 0.000 1.051 90 L CA -0.532 54.218 54.840 -0.150 0.000 0.804 90 L CB 0.972 42.955 42.059 -0.128 0.000 1.197 90 L HN 0.106 nan 8.230 nan 0.000 0.431 91 Q N 2.610 122.245 119.800 -0.275 0.000 2.553 91 Q HA 0.556 4.896 4.340 -0.000 0.000 0.293 91 Q C -1.311 174.370 176.000 -0.532 0.000 1.038 91 Q CA -0.829 54.736 55.803 -0.396 0.000 0.777 91 Q CB 3.347 32.018 28.738 -0.112 0.000 1.487 91 Q HN 0.503 nan 8.270 nan 0.000 0.426 92 R N -0.072 120.008 120.500 -0.699 0.000 2.686 92 R HA 0.576 4.916 4.340 -0.000 0.000 0.283 92 R C -0.319 175.974 176.300 -0.012 0.000 0.978 92 R CA -0.207 55.686 56.100 -0.346 0.000 0.897 92 R CB 1.501 31.533 30.300 -0.448 0.000 1.192 92 R HN 0.843 nan 8.270 nan 0.000 0.457 93 T N -0.448 114.133 114.554 0.044 0.000 2.788 93 T HA 0.119 4.468 4.350 -0.000 0.000 0.280 93 T C 1.169 175.944 174.700 0.125 0.000 0.984 93 T CA -0.596 61.575 62.100 0.117 0.000 0.972 93 T CB 1.121 70.078 68.868 0.148 0.000 1.039 93 T HN 0.721 nan 8.240 nan 0.000 0.530 94 K N 0.363 120.843 120.400 0.133 0.000 2.074 94 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 94 K C 0.896 177.540 176.600 0.075 0.000 1.048 94 K CA 1.961 58.307 56.287 0.099 0.000 0.926 94 K CB -0.418 32.131 32.500 0.082 0.000 0.713 94 K HN 0.824 nan 8.250 nan 0.000 0.444 95 D N -1.064 119.390 120.400 0.090 0.000 2.434 95 D HA 0.104 4.744 4.640 -0.000 0.000 0.232 95 D C 0.706 176.985 176.300 -0.035 0.000 1.166 95 D CA 0.449 54.481 54.000 0.053 0.000 0.830 95 D CB 0.018 40.879 40.800 0.101 0.000 0.960 95 D HN 0.368 nan 8.370 nan 0.000 0.497 96 G N 0.684 109.474 108.800 -0.017 0.000 2.179 96 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 96 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 96 G C -0.161 174.641 174.900 -0.163 0.000 1.010 96 G CA -0.155 44.895 45.100 -0.083 0.000 0.736 96 G HN 0.574 nan 8.290 nan 0.000 0.513 97 H N -0.452 118.605 119.070 -0.023 0.000 2.580 97 H HA 0.353 4.909 4.556 -0.000 0.000 0.322 97 H C 1.019 176.301 175.328 -0.076 0.000 1.082 97 H CA -0.301 55.725 56.048 -0.036 0.000 1.383 97 H CB 1.013 30.764 29.762 -0.019 0.000 1.450 97 H HN 0.166 nan 8.280 nan 0.000 0.505 98 L N 4.461 125.696 121.223 0.019 0.000 2.360 98 L HA 0.137 4.476 4.340 -0.000 0.000 0.276 98 L C 0.450 177.299 176.870 -0.034 0.000 1.121 98 L CA -0.261 54.540 54.840 -0.066 0.000 0.845 98 L CB 0.520 42.534 42.059 -0.075 0.000 1.143 98 L HN 0.334 nan 8.230 nan 0.000 0.452 99 V N 0.719 120.585 119.914 -0.080 0.000 3.102 99 V HA 0.861 4.981 4.120 -0.000 0.000 0.312 99 V C -0.200 175.835 176.094 -0.098 0.000 1.135 99 V CA -1.011 61.251 62.300 -0.063 0.000 1.022 99 V CB 1.820 33.607 31.823 -0.059 0.000 1.056 99 V HN 0.736 nan 8.190 nan 0.000 0.436 100 A N 4.091 126.866 122.820 -0.075 0.000 2.276 100 A HA 0.887 5.207 4.320 -0.000 0.000 0.300 100 A C -0.412 177.048 177.584 -0.207 0.000 1.235 100 A CA -0.371 51.569 52.037 -0.162 0.000 0.867 100 A CB 0.288 19.284 19.000 -0.006 0.000 1.137 100 A HN 1.487 nan 8.150 nan 0.000 0.527 101 M N 2.124 121.546 119.600 -0.297 0.000 2.389 101 M HA 0.207 4.687 4.480 -0.000 0.000 0.291 101 M C -0.202 176.055 176.300 -0.071 0.000 1.128 101 M CA -0.493 54.732 55.300 -0.126 0.000 0.942 101 M CB 1.405 33.959 32.600 -0.076 0.000 1.783 101 M HN 0.987 nan 8.290 nan 0.000 0.501 102 H N 1.761 120.845 119.070 0.023 0.000 2.307 102 H HA 0.132 4.688 4.556 -0.000 0.000 0.303 102 H C -0.275 175.061 175.328 0.015 0.000 1.073 102 H CA 2.216 58.294 56.048 0.050 0.000 1.338 102 H CB 0.465 30.282 29.762 0.092 0.000 1.389 102 H HN 0.611 nan 8.280 nan 0.000 0.503 103 D N 0.087 120.496 120.400 0.014 0.000 2.354 103 D HA 0.016 4.655 4.640 -0.000 0.000 0.247 103 D C 0.941 177.220 176.300 -0.036 0.000 1.138 103 D CA -0.071 53.904 54.000 -0.041 0.000 0.958 103 D CB 0.687 41.483 40.800 -0.006 0.000 1.144 103 D HN 0.493 nan 8.370 nan 0.000 0.458 104 E N -0.576 119.610 120.200 -0.022 0.000 2.481 104 E HA 0.010 4.360 4.350 -0.000 0.000 0.195 104 E C 0.264 176.879 176.600 0.026 0.000 1.047 104 E CA 0.475 56.891 56.400 0.027 0.000 0.867 104 E CB 0.138 29.837 29.700 -0.001 0.000 0.858 104 E HN 0.450 nan 8.360 nan 0.000 0.513 105 T N -1.772 112.777 114.554 -0.010 0.000 2.887 105 T HA 0.287 4.637 4.350 -0.000 0.000 0.288 105 T C 1.006 175.671 174.700 -0.057 0.000 1.021 105 T CA -0.822 61.270 62.100 -0.014 0.000 1.000 105 T CB 2.055 70.900 68.868 -0.037 0.000 1.034 105 T HN -0.074 nan 8.240 nan 0.000 0.467 106 V N -0.096 119.781 119.914 -0.062 0.000 3.380 106 V HA 0.020 4.140 4.120 -0.000 0.000 0.268 106 V C 1.780 177.806 176.094 -0.113 0.000 1.168 106 V CA 0.702 62.925 62.300 -0.128 0.000 1.156 106 V CB -1.526 30.155 31.823 -0.236 0.000 0.785 106 V HN 0.727 nan 8.190 nan 0.000 0.487 107 N N 2.037 120.670 118.700 -0.111 0.000 2.011 107 N HA -0.249 4.491 4.740 -0.000 0.000 0.199 107 N C 1.930 177.356 175.510 -0.140 0.000 1.047 107 N CA 2.621 55.572 53.050 -0.165 0.000 0.863 107 N CB -0.563 37.720 38.487 -0.339 0.000 1.056 107 N HN 0.593 nan 8.380 nan 0.000 0.427 108 R N -0.110 120.274 120.500 -0.193 0.000 2.091 108 R HA -0.080 4.259 4.340 -0.000 0.000 0.238 108 R C 1.035 177.014 176.300 -0.534 0.000 1.136 108 R CA 1.866 57.811 56.100 -0.259 0.000 0.959 108 R CB -0.269 29.884 30.300 -0.245 0.000 0.856 108 R HN 0.496 nan 8.270 nan 0.000 0.437 109 T N -2.604 111.557 114.554 -0.656 0.000 3.134 109 T HA 0.153 4.503 4.350 -0.000 0.000 0.260 109 T C 0.255 174.636 174.700 -0.532 0.000 1.027 109 T CA 0.057 61.443 62.100 -1.189 0.000 0.913 109 T CB 0.380 68.661 68.868 -0.979 0.000 1.046 109 T HN 0.341 nan 8.240 nan 0.000 0.553 110 T N -0.792 113.646 114.554 -0.195 0.000 2.787 110 T HA 0.390 4.740 4.350 -0.000 0.000 0.297 110 T C -0.265 174.485 174.700 0.083 0.000 1.221 110 T CA -0.760 61.340 62.100 0.001 0.000 1.006 110 T CB 1.261 70.094 68.868 -0.058 0.000 1.328 110 T HN 0.029 nan 8.240 nan 0.000 0.509 111 N N -0.041 118.719 118.700 0.099 0.000 2.375 111 N HA 0.286 5.025 4.740 -0.000 0.000 0.220 111 N C 0.460 176.029 175.510 0.098 0.000 1.170 111 N CA -0.316 52.798 53.050 0.105 0.000 0.833 111 N CB 0.041 38.583 38.487 0.092 0.000 1.069 111 N HN 0.924 nan 8.380 nan 0.000 0.479 112 G N -1.104 107.775 108.800 0.131 0.000 2.730 112 G HA2 0.515 4.474 3.960 -0.000 0.000 0.289 112 G HA3 0.515 4.474 3.960 -0.000 0.000 0.289 112 G C -1.624 173.516 174.900 0.399 0.000 1.341 112 G CA -0.595 44.625 45.100 0.201 0.000 0.932 112 G HN 0.339 nan 8.290 nan 0.000 0.481 113 H N -1.459 117.717 119.070 0.176 0.000 2.821 113 H HA 0.626 5.182 4.556 -0.000 0.000 0.373 113 H C 0.217 175.686 175.328 0.235 0.000 1.165 113 H CA -0.147 55.986 56.048 0.142 0.000 1.154 113 H CB 2.424 32.237 29.762 0.085 0.000 1.765 113 H HN 1.261 nan 8.280 nan 0.000 0.549 114 G N 1.602 110.547 108.800 0.241 0.000 2.381 114 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.672 114 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.672 114 G C -1.484 173.539 174.900 0.206 0.000 1.324 114 G CA -1.118 44.114 45.100 0.220 0.000 0.975 114 G HN 0.435 nan 8.290 nan 0.000 0.593 115 K N 0.342 120.835 120.400 0.156 0.000 2.270 115 K HA 0.403 4.722 4.320 -0.000 0.000 0.276 115 K C 1.655 178.390 176.600 0.226 0.000 1.023 115 K CA -0.276 56.089 56.287 0.129 0.000 0.955 115 K CB 1.973 34.516 32.500 0.071 0.000 0.975 115 K HN 0.331 nan 8.250 nan 0.000 0.471 116 V N 2.238 122.254 119.914 0.170 0.000 2.324 116 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 116 V C 2.266 178.501 176.094 0.235 0.000 1.060 116 V CA 2.337 64.738 62.300 0.169 0.000 1.042 116 V CB -0.902 30.985 31.823 0.106 0.000 0.650 116 V HN 0.915 nan 8.190 nan 0.000 0.450 117 E N -0.201 120.130 120.200 0.218 0.000 2.472 117 E HA -0.212 4.138 4.350 -0.000 0.000 0.200 117 E C 1.075 177.760 176.600 0.142 0.000 1.046 117 E CA 1.191 57.708 56.400 0.195 0.000 0.871 117 E CB -0.252 29.565 29.700 0.194 0.000 0.806 117 E HN 0.558 nan 8.360 nan 0.000 0.533 118 D N -0.198 120.290 120.400 0.147 0.000 2.348 118 D HA 0.026 4.666 4.640 -0.000 0.000 0.211 118 D C -0.468 175.814 176.300 -0.031 0.000 0.998 118 D CA 0.402 54.420 54.000 0.030 0.000 0.873 118 D CB 0.129 40.906 40.800 -0.038 0.000 0.925 118 D HN 0.233 nan 8.370 nan 0.000 0.524 119 Y N 0.613 120.937 120.300 0.039 0.000 2.387 119 Y HA 0.228 4.777 4.550 -0.000 0.000 0.330 119 Y C 1.169 177.094 175.900 0.042 0.000 1.133 119 Y CA -0.874 57.246 58.100 0.035 0.000 1.152 119 Y CB 1.253 39.731 38.460 0.029 0.000 1.215 119 Y HN -0.282 nan 8.280 nan 0.000 0.466 120 T N 0.098 114.765 114.554 0.189 0.000 2.922 120 T HA 0.159 4.509 4.350 -0.000 0.000 0.285 120 T C 0.930 175.711 174.700 0.135 0.000 1.005 120 T CA -0.835 61.350 62.100 0.141 0.000 1.061 120 T CB 1.142 70.068 68.868 0.097 0.000 1.007 120 T HN 0.644 nan 8.240 nan 0.000 0.502 121 L N 0.953 122.241 121.223 0.108 0.000 2.021 121 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 121 L C 2.187 179.049 176.870 -0.012 0.000 1.074 121 L CA 2.074 56.912 54.840 -0.004 0.000 0.760 121 L CB -1.103 40.822 42.059 -0.223 0.000 0.889 121 L HN 0.921 nan 8.230 nan 0.000 0.433 122 D N -0.766 119.639 120.400 0.009 0.000 2.123 122 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 122 D C 1.916 178.245 176.300 0.049 0.000 0.992 122 D CA 1.630 55.639 54.000 0.015 0.000 0.833 122 D CB 0.196 41.011 40.800 0.025 0.000 0.954 122 D HN 0.624 nan 8.370 nan 0.000 0.455 123 E N 0.013 120.273 120.200 0.101 0.000 2.072 123 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 123 E C 2.176 178.886 176.600 0.182 0.000 0.982 123 E CA 0.165 56.667 56.400 0.170 0.000 0.803 123 E CB -0.072 29.771 29.700 0.237 0.000 0.755 123 E HN 0.127 nan 8.360 nan 0.000 0.453 124 L N 1.609 122.913 121.223 0.135 0.000 2.127 124 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 124 L C 1.800 178.629 176.870 -0.069 0.000 1.089 124 L CA 1.633 56.433 54.840 -0.068 0.000 0.757 124 L CB -0.078 41.928 42.059 -0.089 0.000 0.899 124 L HN -0.113 nan 8.230 nan 0.000 0.434 125 K N -0.611 119.772 120.400 -0.029 0.000 2.442 125 K HA -0.061 4.259 4.320 -0.000 0.000 0.198 125 K C 1.862 178.453 176.600 -0.014 0.000 1.042 125 K CA 0.505 56.769 56.287 -0.038 0.000 0.958 125 K CB -0.033 32.445 32.500 -0.038 0.000 0.766 125 K HN 0.466 nan 8.250 nan 0.000 0.474 126 Q N 0.137 119.944 119.800 0.012 0.000 2.269 126 Q HA 0.116 4.456 4.340 -0.000 0.000 0.201 126 Q C 1.071 177.085 176.000 0.024 0.000 0.946 126 Q CA 0.244 56.065 55.803 0.030 0.000 0.877 126 Q CB -0.031 28.742 28.738 0.059 0.000 0.963 126 Q HN 0.289 nan 8.270 nan 0.000 0.472 127 L N 1.658 122.881 121.223 -0.001 0.000 2.479 127 L HA 0.016 4.356 4.340 -0.000 0.000 0.270 127 L C 0.650 177.527 176.870 0.012 0.000 1.236 127 L CA 0.113 54.949 54.840 -0.008 0.000 0.823 127 L CB 0.124 42.130 42.059 -0.089 0.000 1.098 127 L HN 0.025 nan 8.230 nan 0.000 0.500 128 D N 0.711 121.138 120.400 0.045 0.000 2.427 128 D HA 0.333 4.973 4.640 -0.000 0.000 0.226 128 D C 0.047 176.425 176.300 0.131 0.000 1.076 128 D CA -0.340 53.710 54.000 0.084 0.000 0.849 128 D CB 1.868 42.731 40.800 0.105 0.000 1.052 128 D HN 0.562 nan 8.370 nan 0.000 0.515 129 A N 2.661 125.556 122.820 0.124 0.000 2.345 129 A HA 0.410 4.729 4.320 -0.000 0.000 0.225 129 A C 1.357 179.170 177.584 0.381 0.000 1.243 129 A CA 0.467 52.623 52.037 0.198 0.000 0.875 129 A CB 0.429 19.470 19.000 0.068 0.000 0.929 129 A HN 0.577 nan 8.150 nan 0.000 0.502 130 G N -1.312 107.651 108.800 0.271 0.000 2.828 130 G HA2 0.098 4.058 3.960 -0.000 0.000 0.201 130 G HA3 0.098 4.058 3.960 -0.000 0.000 0.201 130 G C 1.506 176.455 174.900 0.081 0.000 1.102 130 G CA 0.993 46.172 45.100 0.132 0.000 0.815 130 G HN 0.341 nan 8.290 nan 0.000 0.590 131 S N 1.219 117.023 115.700 0.174 0.000 2.381 131 S HA -0.213 4.257 4.470 -0.000 0.000 0.230 131 S C 2.015 176.680 174.600 0.108 0.000 1.052 131 S CA 1.942 60.230 58.200 0.147 0.000 1.068 131 S CB -0.613 62.683 63.200 0.159 0.000 0.918 131 S HN 0.754 nan 8.310 nan 0.000 0.448 132 W N 1.137 122.526 121.300 0.148 0.000 2.331 132 W HA -0.213 4.447 4.660 -0.000 0.000 0.291 132 W C 1.776 178.409 176.519 0.189 0.000 1.214 132 W CA 0.882 58.309 57.345 0.136 0.000 1.228 132 W CB -1.220 28.310 29.460 0.118 0.000 1.135 132 W HN 0.333 nan 8.180 nan 0.000 0.537 133 F N 3.293 122.443 119.950 -1.334 0.000 2.146 133 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 133 F C 2.219 177.859 175.800 -0.267 0.000 1.096 133 F CA 2.228 59.551 58.000 -1.128 0.000 1.275 133 F CB -0.814 37.554 39.000 -1.053 0.000 1.008 133 F HN -0.275 nan 8.300 nan 0.000 0.480 134 N N 0.935 119.601 118.700 -0.056 0.000 2.069 134 N HA -0.237 4.503 4.740 -0.000 0.000 0.191 134 N C 1.920 177.367 175.510 -0.105 0.000 1.031 134 N CA 1.610 54.654 53.050 -0.010 0.000 0.852 134 N CB -0.609 37.927 38.487 0.082 0.000 1.018 134 N HN 0.376 nan 8.380 nan 0.000 0.423 135 K N 1.223 121.577 120.400 -0.077 0.000 2.097 135 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 135 K C 1.922 178.435 176.600 -0.146 0.000 1.050 135 K CA 1.170 57.419 56.287 -0.064 0.000 0.938 135 K CB 0.078 32.587 32.500 0.014 0.000 0.718 135 K HN 0.034 nan 8.250 nan 0.000 0.442 136 K N -0.702 119.551 120.400 -0.244 0.000 2.186 136 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 136 K C -0.250 175.878 176.600 -0.785 0.000 1.052 136 K CA 0.736 56.750 56.287 -0.455 0.000 0.965 136 K CB 0.296 32.535 32.500 -0.436 0.000 0.746 136 K HN 0.095 nan 8.250 nan 0.000 0.457 137 Y N 0.013 120.074 120.300 -0.399 0.000 2.562 137 Y HA 0.290 4.840 4.550 -0.000 0.000 0.363 137 Y C -2.209 173.523 175.900 -0.280 0.000 0.991 137 Y CA -2.432 55.451 58.100 -0.362 0.000 1.121 137 Y CB 1.410 39.511 38.460 -0.597 0.000 1.159 137 Y HN 0.100 nan 8.280 nan 0.000 0.651 138 P HA -0.251 nan 4.420 nan 0.000 0.217 138 P C 1.334 178.592 177.300 -0.070 0.000 1.148 138 P CA 1.730 64.784 63.100 -0.077 0.000 0.828 138 P CB 0.280 31.933 31.700 -0.078 0.000 0.783 139 K N -2.212 118.114 120.400 -0.124 0.000 2.439 139 K HA -0.093 4.227 4.320 -0.000 0.000 0.197 139 K C 0.720 177.139 176.600 -0.303 0.000 1.041 139 K CA 1.305 57.442 56.287 -0.250 0.000 0.970 139 K CB -0.418 31.856 32.500 -0.377 0.000 0.773 139 K HN 0.142 nan 8.250 nan 0.000 0.479 140 Y N 0.440 120.807 120.300 0.112 0.000 2.527 140 Y HA 0.422 4.972 4.550 -0.000 0.000 0.247 140 Y C 0.798 176.854 175.900 0.259 0.000 1.138 140 Y CA -0.794 57.448 58.100 0.237 0.000 1.228 140 Y CB 0.242 38.949 38.460 0.412 0.000 1.252 140 Y HN 0.122 nan 8.280 nan 0.000 0.531 141 A N 1.595 124.555 122.820 0.233 0.000 2.614 141 A HA 0.259 4.578 4.320 -0.000 0.000 0.231 141 A C 0.368 177.935 177.584 -0.028 0.000 1.076 141 A CA 0.536 52.665 52.037 0.154 0.000 0.767 141 A CB 0.041 19.067 19.000 0.042 0.000 1.012 141 A HN 0.485 nan 8.150 nan 0.000 0.512 142 R N -0.012 120.362 120.500 -0.210 0.000 2.563 142 R HA 0.462 4.802 4.340 -0.000 0.000 0.262 142 R C 0.596 176.730 176.300 -0.277 0.000 1.128 142 R CA 0.092 55.931 56.100 -0.436 0.000 0.969 142 R CB 0.832 30.490 30.300 -1.071 0.000 1.251 142 R HN 1.005 nan 8.270 nan 0.000 0.442 143 A N 1.613 124.346 122.820 -0.146 0.000 1.940 143 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 143 A C 1.668 179.243 177.584 -0.014 0.000 1.176 143 A CA 2.134 54.142 52.037 -0.049 0.000 0.631 143 A CB -0.598 18.384 19.000 -0.031 0.000 0.814 143 A HN 0.831 nan 8.150 nan 0.000 0.446 144 S N -1.406 114.265 115.700 -0.049 0.000 2.442 144 S HA -0.157 4.313 4.470 -0.000 0.000 0.236 144 S C 1.687 176.405 174.600 0.197 0.000 1.007 144 S CA 1.144 59.374 58.200 0.051 0.000 0.965 144 S CB -0.693 62.534 63.200 0.045 0.000 0.773 144 S HN 0.535 nan 8.310 nan 0.000 0.504 145 Y N 1.972 122.294 120.300 0.037 0.000 2.421 145 Y HA 0.264 4.814 4.550 -0.000 0.000 0.292 145 Y C 1.262 177.183 175.900 0.035 0.000 1.136 145 Y CA -0.507 57.607 58.100 0.023 0.000 1.255 145 Y CB -0.791 37.689 38.460 0.033 0.000 0.991 145 Y HN 0.309 nan 8.280 nan 0.000 0.552 146 K N 1.591 122.109 120.400 0.197 0.000 2.448 146 K HA -0.082 4.238 4.320 -0.000 0.000 0.278 146 K C 0.638 177.305 176.600 0.111 0.000 1.009 146 K CA 0.210 56.578 56.287 0.135 0.000 0.995 146 K CB 0.098 32.656 32.500 0.096 0.000 0.917 146 K HN 0.221 nan 8.250 nan 0.000 0.481 147 N N -0.293 118.467 118.700 0.100 0.000 2.741 147 N HA -0.189 4.551 4.740 -0.000 0.000 0.250 147 N C -0.758 174.787 175.510 0.060 0.000 1.115 147 N CA 0.887 53.983 53.050 0.075 0.000 0.724 147 N CB -0.821 37.703 38.487 0.062 0.000 1.090 147 N HN 0.725 nan 8.380 nan 0.000 0.558 148 A N 0.226 123.086 122.820 0.067 0.000 2.445 148 A HA 0.346 4.666 4.320 -0.000 0.000 0.242 148 A C 0.749 178.326 177.584 -0.012 0.000 1.075 148 A CA 0.395 52.447 52.037 0.025 0.000 0.777 148 A CB 0.627 19.628 19.000 0.002 0.000 1.013 148 A HN 0.114 nan 8.150 nan 0.000 0.493 149 K N 0.746 121.097 120.400 -0.082 0.000 2.166 149 K HA 0.509 4.829 4.320 -0.000 0.000 0.245 149 K C -0.576 175.922 176.600 -0.170 0.000 0.967 149 K CA -0.815 55.401 56.287 -0.119 0.000 0.863 149 K CB 1.563 33.975 32.500 -0.146 0.000 1.107 149 K HN 0.374 nan 8.250 nan 0.000 0.436 150 V N 4.497 124.328 119.914 -0.139 0.000 2.555 150 V HA 0.175 4.295 4.120 -0.000 0.000 0.286 150 V C -1.845 174.141 176.094 -0.179 0.000 1.044 150 V CA -1.086 61.136 62.300 -0.130 0.000 1.026 150 V CB 0.890 32.646 31.823 -0.112 0.000 0.981 150 V HN 0.652 nan 8.190 nan 0.000 0.480 151 P HA 0.353 nan 4.420 nan 0.000 0.290 151 P C -0.553 176.732 177.300 -0.025 0.000 1.283 151 P CA -0.380 62.626 63.100 -0.156 0.000 0.869 151 P CB 1.658 33.300 31.700 -0.097 0.000 1.100 152 T N -0.549 114.003 114.554 -0.004 0.000 2.918 152 T HA 0.163 4.513 4.350 -0.000 0.000 0.283 152 T C 1.241 175.969 174.700 0.047 0.000 1.001 152 T CA -0.683 61.425 62.100 0.013 0.000 1.041 152 T CB 0.526 69.398 68.868 0.007 0.000 1.028 152 T HN 0.208 nan 8.240 nan 0.000 0.511 153 L N 0.840 122.072 121.223 0.016 0.000 2.079 153 L HA 0.021 4.361 4.340 -0.000 0.000 0.210 153 L C 2.012 178.852 176.870 -0.051 0.000 1.081 153 L CA 2.060 56.889 54.840 -0.019 0.000 0.752 153 L CB -1.118 40.914 42.059 -0.046 0.000 0.896 153 L HN 0.939 nan 8.230 nan 0.000 0.433 154 D N -0.632 119.768 120.400 -0.000 0.000 2.084 154 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 154 D C 2.024 178.297 176.300 -0.044 0.000 0.990 154 D CA 1.643 55.648 54.000 0.008 0.000 0.826 154 D CB 0.006 40.881 40.800 0.125 0.000 0.971 154 D HN 0.528 nan 8.370 nan 0.000 0.453 155 E N -0.164 120.073 120.200 0.061 0.000 2.085 155 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 155 E C 2.356 179.024 176.600 0.114 0.000 0.994 155 E CA 0.811 57.298 56.400 0.145 0.000 0.801 155 E CB -0.103 29.784 29.700 0.311 0.000 0.743 155 E HN 0.445 nan 8.360 nan 0.000 0.453 156 I N 1.037 121.703 120.570 0.161 0.000 2.142 156 I HA -0.306 3.864 4.170 -0.000 0.000 0.240 156 I C 2.446 178.573 176.117 0.017 0.000 1.078 156 I CA 1.163 62.575 61.300 0.187 0.000 1.343 156 I CB -0.353 37.745 38.000 0.164 0.000 1.046 156 I HN 0.116 nan 8.210 nan 0.000 0.405 157 L N 0.295 121.373 121.223 -0.242 0.000 2.042 157 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 157 L C 2.624 179.264 176.870 -0.384 0.000 1.076 157 L CA 1.451 55.999 54.840 -0.485 0.000 0.749 157 L CB -0.715 40.769 42.059 -0.959 0.000 0.893 157 L HN 0.283 nan 8.230 nan 0.000 0.432 158 E N 0.875 120.830 120.200 -0.409 0.000 2.033 158 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 158 E C 2.277 178.781 176.600 -0.159 0.000 1.011 158 E CA 1.730 58.046 56.400 -0.140 0.000 0.815 158 E CB -0.155 29.524 29.700 -0.034 0.000 0.755 158 E HN 0.193 nan 8.360 nan 0.000 0.451 159 R N -1.318 118.990 120.500 -0.320 0.000 2.070 159 R HA -0.158 4.181 4.340 -0.000 0.000 0.233 159 R C 1.852 177.763 176.300 -0.648 0.000 1.137 159 R CA 1.824 57.555 56.100 -0.615 0.000 0.945 159 R CB -0.381 29.244 30.300 -1.125 0.000 0.845 159 R HN 0.325 nan 8.270 nan 0.000 0.430 160 Y N -0.039 120.226 120.300 -0.058 0.000 2.490 160 Y HA 0.284 4.834 4.550 -0.000 0.000 0.281 160 Y C 1.172 177.098 175.900 0.044 0.000 1.174 160 Y CA 0.410 58.479 58.100 -0.051 0.000 1.295 160 Y CB -0.091 38.225 38.460 -0.239 0.000 1.062 160 Y HN 0.404 nan 8.280 nan 0.000 0.522 161 G N 1.502 110.384 108.800 0.136 0.000 2.888 161 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.441 161 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.441 161 G C -1.647 173.399 174.900 0.244 0.000 1.461 161 G CA -0.352 44.844 45.100 0.160 0.000 0.897 161 G HN 0.169 nan 8.290 nan 0.000 0.547 162 P HA 0.008 nan 4.420 nan 0.000 0.242 162 P C 0.812 178.178 177.300 0.110 0.000 1.197 162 P CA 0.836 64.033 63.100 0.162 0.000 0.765 162 P CB 0.098 31.865 31.700 0.111 0.000 0.936 163 N N -0.464 118.340 118.700 0.174 0.000 2.282 163 N HA 0.112 4.852 4.740 -0.000 0.000 0.185 163 N C 0.989 176.675 175.510 0.293 0.000 1.099 163 N CA 0.017 53.207 53.050 0.233 0.000 0.878 163 N CB 0.428 39.014 38.487 0.166 0.000 0.993 163 N HN 0.123 nan 8.380 nan 0.000 0.481 164 A N 0.930 123.854 122.820 0.172 0.000 2.267 164 A HA 0.388 4.708 4.320 -0.000 0.000 0.271 164 A C 0.120 177.586 177.584 -0.198 0.000 1.131 164 A CA -0.099 51.855 52.037 -0.139 0.000 0.818 164 A CB 0.302 18.962 19.000 -0.568 0.000 1.118 164 A HN 0.114 nan 8.150 nan 0.000 0.501 165 N N -0.688 117.705 118.700 -0.511 0.000 2.346 165 N HA 0.498 5.238 4.740 -0.000 0.000 0.289 165 N C -1.905 173.471 175.510 -0.223 0.000 1.027 165 N CA 0.024 52.879 53.050 -0.326 0.000 0.864 165 N CB 1.391 39.420 38.487 -0.764 0.000 1.370 165 N HN 0.540 nan 8.380 nan 0.000 0.481 166 Y N 0.474 120.957 120.300 0.304 0.000 2.429 166 Y HA 0.374 4.923 4.550 -0.000 0.000 0.342 166 Y C -0.601 175.459 175.900 0.268 0.000 1.004 166 Y CA -0.882 57.371 58.100 0.255 0.000 1.075 166 Y CB 1.812 40.328 38.460 0.093 0.000 1.214 166 Y HN 0.436 nan 8.280 nan 0.000 0.455 167 Y N 3.849 124.283 120.300 0.223 0.000 2.555 167 Y HA 0.539 5.089 4.550 -0.000 0.000 0.326 167 Y C -0.885 175.083 175.900 0.114 0.000 0.984 167 Y CA -0.727 57.397 58.100 0.039 0.000 1.298 167 Y CB 0.481 38.880 38.460 -0.101 0.000 1.094 167 Y HN 0.480 nan 8.280 nan 0.000 0.500 168 I N 3.978 124.652 120.570 0.173 0.000 2.359 168 I HA 0.309 4.479 4.170 -0.000 0.000 0.294 168 I C -0.288 175.891 176.117 0.103 0.000 0.987 168 I CA -0.677 60.703 61.300 0.132 0.000 1.225 168 I CB 1.740 39.775 38.000 0.057 0.000 1.366 168 I HN 0.489 nan 8.210 nan 0.000 0.466 169 E N 4.727 124.987 120.200 0.099 0.000 2.166 169 E HA 0.424 4.774 4.350 -0.000 0.000 0.275 169 E C -0.857 175.761 176.600 0.030 0.000 0.941 169 E CA -0.569 55.870 56.400 0.064 0.000 0.784 169 E CB 1.453 31.198 29.700 0.075 0.000 1.115 169 E HN 0.706 nan 8.360 nan 0.000 0.399 170 T N 1.267 115.838 114.554 0.029 0.000 2.940 170 T HA 0.564 4.914 4.350 -0.000 0.000 0.288 170 T C -0.137 174.605 174.700 0.069 0.000 1.033 170 T CA -0.960 61.160 62.100 0.034 0.000 1.033 170 T CB 1.836 70.719 68.868 0.026 0.000 1.079 170 T HN 0.215 nan 8.240 nan 0.000 0.496 171 K N 0.656 121.115 120.400 0.098 0.000 2.632 171 K HA 0.666 4.986 4.320 -0.000 0.000 0.267 171 K C 0.293 176.948 176.600 0.091 0.000 1.028 171 K CA -0.785 55.572 56.287 0.117 0.000 1.045 171 K CB 0.394 32.996 32.500 0.170 0.000 1.400 171 K HN 0.636 nan 8.250 nan 0.000 0.522 172 S N 2.192 117.930 115.700 0.064 0.000 2.564 172 S HA 0.096 4.566 4.470 -0.000 0.000 0.278 172 S C -1.927 172.694 174.600 0.034 0.000 1.333 172 S CA -0.867 57.354 58.200 0.035 0.000 1.048 172 S CB 0.611 63.816 63.200 0.007 0.000 0.900 172 S HN 0.314 nan 8.310 nan 0.000 0.505 173 P HA -0.125 nan 4.420 nan 0.000 0.229 173 P C 0.859 178.165 177.300 0.009 0.000 1.150 173 P CA 0.807 63.918 63.100 0.018 0.000 0.765 173 P CB 0.062 31.762 31.700 0.000 0.000 0.783 174 D N -1.588 118.808 120.400 -0.006 0.000 2.324 174 D HA -0.042 4.598 4.640 -0.000 0.000 0.212 174 D C 1.836 178.099 176.300 -0.061 0.000 0.984 174 D CA 0.376 54.360 54.000 -0.028 0.000 0.885 174 D CB -0.832 39.947 40.800 -0.034 0.000 0.996 174 D HN 0.043 nan 8.370 nan 0.000 0.505 175 V N -0.428 119.435 119.914 -0.086 0.000 2.358 175 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 175 V C 0.092 175.983 176.094 -0.339 0.000 1.047 175 V CA 1.158 63.316 62.300 -0.236 0.000 1.035 175 V CB -0.479 31.186 31.823 -0.263 0.000 0.658 175 V HN 0.166 nan 8.190 nan 0.000 0.452 176 Y N 0.620 120.910 120.300 -0.017 0.000 2.584 176 Y HA 0.501 5.051 4.550 -0.000 0.000 0.358 176 Y C -2.515 173.374 175.900 -0.018 0.000 1.028 176 Y CA -3.193 54.897 58.100 -0.017 0.000 1.148 176 Y CB 0.406 38.856 38.460 -0.017 0.000 1.126 176 Y HN 0.250 nan 8.280 nan 0.000 0.658 177 P HA 0.096 nan 4.420 nan 0.000 0.258 177 P C 1.002 178.331 177.300 0.048 0.000 1.172 177 P CA 1.792 64.924 63.100 0.052 0.000 0.762 177 P CB 0.563 32.278 31.700 0.024 0.000 0.764 178 G N 3.171 111.988 108.800 0.029 0.000 2.195 178 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.224 178 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.224 178 G C 0.928 175.829 174.900 0.002 0.000 0.990 178 G CA 0.313 45.419 45.100 0.009 0.000 0.639 178 G HN 0.524 nan 8.290 nan 0.000 0.514 179 M N 0.467 120.078 119.600 0.020 0.000 2.082 179 M HA -0.091 4.389 4.480 -0.000 0.000 0.258 179 M C 2.365 178.654 176.300 -0.018 0.000 1.071 179 M CA 3.022 58.316 55.300 -0.010 0.000 1.103 179 M CB -0.196 32.412 32.600 0.013 0.000 1.307 179 M HN 0.292 nan 8.290 nan 0.000 0.409 180 E N 0.515 120.712 120.200 -0.005 0.000 2.049 180 E HA -0.241 4.108 4.350 -0.000 0.000 0.198 180 E C 1.786 178.375 176.600 -0.018 0.000 1.007 180 E CA 2.099 58.492 56.400 -0.011 0.000 0.809 180 E CB -0.390 29.306 29.700 -0.008 0.000 0.749 180 E HN 0.555 nan 8.360 nan 0.000 0.450 181 E N 0.624 120.812 120.200 -0.019 0.000 2.130 181 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 181 E C 2.091 178.674 176.600 -0.029 0.000 0.998 181 E CA 1.360 57.745 56.400 -0.024 0.000 0.806 181 E CB -0.147 29.539 29.700 -0.023 0.000 0.738 181 E HN 0.338 nan 8.360 nan 0.000 0.459 182 Q N -0.420 119.361 119.800 -0.032 0.000 2.046 182 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 182 Q C 2.200 178.178 176.000 -0.037 0.000 0.975 182 Q CA 0.975 56.755 55.803 -0.039 0.000 0.836 182 Q CB -0.208 28.501 28.738 -0.049 0.000 0.896 182 Q HN 0.220 nan 8.270 nan 0.000 0.428 183 L N 0.947 122.148 121.223 -0.037 0.000 1.970 183 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 183 L C 1.987 178.838 176.870 -0.031 0.000 1.071 183 L CA 1.768 56.586 54.840 -0.037 0.000 0.751 183 L CB -0.716 41.323 42.059 -0.033 0.000 0.889 183 L HN 0.211 nan 8.230 nan 0.000 0.432 184 L N -0.527 120.680 121.223 -0.026 0.000 2.042 184 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 184 L C 2.686 179.538 176.870 -0.030 0.000 1.076 184 L CA 1.349 56.175 54.840 -0.023 0.000 0.749 184 L CB -1.042 41.005 42.059 -0.020 0.000 0.893 184 L HN 0.453 nan 8.230 nan 0.000 0.432 185 A N -1.074 121.726 122.820 -0.033 0.000 1.902 185 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 185 A C 2.545 180.102 177.584 -0.046 0.000 1.181 185 A CA 2.114 54.126 52.037 -0.042 0.000 0.623 185 A CB -0.665 18.310 19.000 -0.041 0.000 0.818 185 A HN 0.351 nan 8.150 nan 0.000 0.443 186 S N -0.554 115.131 115.700 -0.025 0.000 2.356 186 S HA -0.086 4.383 4.470 -0.000 0.000 0.223 186 S C 1.930 176.554 174.600 0.041 0.000 1.032 186 S CA 1.372 59.583 58.200 0.018 0.000 1.005 186 S CB -0.481 62.732 63.200 0.023 0.000 0.867 186 S HN 0.495 nan 8.310 nan 0.000 0.449 187 L N 1.294 122.511 121.223 -0.011 0.000 2.042 187 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 187 L C 2.687 179.534 176.870 -0.038 0.000 1.076 187 L CA 1.766 56.591 54.840 -0.025 0.000 0.749 187 L CB -0.510 41.530 42.059 -0.031 0.000 0.893 187 L HN 0.347 nan 8.230 nan 0.000 0.432 188 K N 0.768 121.132 120.400 -0.060 0.000 2.057 188 K HA -0.255 4.064 4.320 -0.000 0.000 0.207 188 K C 2.250 178.721 176.600 -0.215 0.000 1.049 188 K CA 1.572 57.803 56.287 -0.094 0.000 0.931 188 K CB -0.048 32.410 32.500 -0.070 0.000 0.714 188 K HN 0.126 nan 8.250 nan 0.000 0.440 189 K N -0.003 120.252 120.400 -0.242 0.000 2.074 189 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 189 K C 1.129 177.281 176.600 -0.746 0.000 1.048 189 K CA 1.508 57.537 56.287 -0.430 0.000 0.926 189 K CB -0.122 32.139 32.500 -0.399 0.000 0.713 189 K HN 0.378 nan 8.250 nan 0.000 0.444 190 H N -0.036 118.825 119.070 -0.348 0.000 2.592 190 H HA 0.039 4.595 4.556 -0.000 0.000 0.291 190 H C -0.276 174.921 175.328 -0.219 0.000 1.052 190 H CA 0.431 56.302 56.048 -0.295 0.000 1.175 190 H CB -0.053 29.619 29.762 -0.151 0.000 1.378 190 H HN 0.382 nan 8.280 nan 0.000 0.576 191 H N -0.821 118.252 119.070 0.006 0.000 2.921 191 H HA -0.169 4.387 4.556 -0.000 0.000 0.281 191 H C 1.160 176.488 175.328 0.000 0.000 1.165 191 H CA 0.619 56.664 56.048 -0.004 0.000 1.151 191 H CB -1.825 27.931 29.762 -0.010 0.000 1.311 191 H HN 0.403 nan 8.280 nan 0.000 0.361 192 L N 0.232 121.492 121.223 0.061 0.000 2.592 192 L HA 0.105 4.444 4.340 -0.000 0.000 0.227 192 L C 2.221 179.121 176.870 0.051 0.000 1.127 192 L CA 0.213 55.087 54.840 0.057 0.000 0.884 192 L CB 0.179 42.266 42.059 0.046 0.000 1.065 192 L HN 0.162 nan 8.230 nan 0.000 0.457 193 L N -0.427 120.818 121.223 0.037 0.000 2.585 193 L HA 0.069 4.409 4.340 -0.000 0.000 0.226 193 L C 0.776 177.675 176.870 0.048 0.000 1.113 193 L CA -0.280 54.585 54.840 0.041 0.000 0.876 193 L CB -0.181 41.892 42.059 0.023 0.000 1.072 193 L HN 0.317 nan 8.230 nan 0.000 0.468 194 N N 0.670 119.396 118.700 0.043 0.000 2.412 194 N HA -0.143 4.596 4.740 -0.000 0.000 0.258 194 N C 0.744 176.266 175.510 0.021 0.000 1.236 194 N CA 0.446 53.516 53.050 0.032 0.000 0.882 194 N CB 0.525 39.028 38.487 0.027 0.000 1.066 194 N HN -0.018 nan 8.380 nan 0.000 0.465 195 N N 2.521 121.222 118.700 0.002 0.000 2.132 195 N HA -0.232 4.507 4.740 -0.000 0.000 0.191 195 N C 1.218 176.718 175.510 -0.017 0.000 1.015 195 N CA 1.113 54.140 53.050 -0.038 0.000 0.864 195 N CB -0.232 38.193 38.487 -0.103 0.000 1.006 195 N HN 0.622 nan 8.380 nan 0.000 0.430 196 N N 0.587 119.284 118.700 -0.005 0.000 2.025 196 N HA -0.166 4.574 4.740 -0.000 0.000 0.194 196 N C 1.236 176.774 175.510 0.046 0.000 1.044 196 N CA 1.155 54.211 53.050 0.011 0.000 0.851 196 N CB 0.099 38.586 38.487 -0.000 0.000 1.036 196 N HN 0.134 nan 8.380 nan 0.000 0.422 197 K N 1.228 121.639 120.400 0.019 0.000 2.063 197 K HA -0.103 4.216 4.320 -0.000 0.000 0.208 197 K C 2.242 178.953 176.600 0.184 0.000 1.048 197 K CA 0.613 56.919 56.287 0.032 0.000 0.928 197 K CB -0.684 31.762 32.500 -0.091 0.000 0.713 197 K HN 0.346 nan 8.250 nan 0.000 0.442 198 L N 1.252 122.542 121.223 0.111 0.000 2.046 198 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 198 L C 2.120 179.053 176.870 0.106 0.000 1.077 198 L CA 1.477 56.386 54.840 0.114 0.000 0.747 198 L CB -0.375 41.733 42.059 0.082 0.000 0.896 198 L HN 0.273 nan 8.230 nan 0.000 0.432 199 K N -1.244 119.201 120.400 0.076 0.000 2.487 199 K HA 0.035 4.355 4.320 -0.000 0.000 0.192 199 K C 0.782 177.432 176.600 0.083 0.000 1.027 199 K CA 0.332 56.656 56.287 0.061 0.000 1.054 199 K CB -0.058 32.456 32.500 0.023 0.000 0.824 199 K HN 0.187 nan 8.250 nan 0.000 0.510 200 N N 0.887 119.667 118.700 0.133 0.000 2.230 200 N HA 0.051 4.791 4.740 -0.000 0.000 0.202 200 N C 0.628 176.167 175.510 0.048 0.000 1.119 200 N CA 0.729 53.850 53.050 0.118 0.000 0.851 200 N CB 1.192 39.807 38.487 0.213 0.000 0.990 200 N HN 0.495 nan 8.380 nan 0.000 0.497 201 G N 0.559 109.423 108.800 0.107 0.000 2.148 201 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.254 201 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.254 201 G C 0.733 175.722 174.900 0.147 0.000 0.981 201 G CA 0.212 45.393 45.100 0.135 0.000 0.670 201 G HN 0.494 nan 8.290 nan 0.000 0.528 202 H N -1.035 118.120 119.070 0.142 0.000 2.518 202 H HA 0.165 4.721 4.556 -0.000 0.000 0.289 202 H C 0.781 176.276 175.328 0.278 0.000 1.051 202 H CA 1.669 57.817 56.048 0.167 0.000 1.280 202 H CB 0.415 30.264 29.762 0.145 0.000 1.380 202 H HN 0.333 nan 8.280 nan 0.000 0.566 203 V N 2.118 122.224 119.914 0.319 0.000 2.686 203 V HA 0.241 4.361 4.120 -0.000 0.000 0.306 203 V C -0.397 175.731 176.094 0.057 0.000 1.065 203 V CA -0.577 61.852 62.300 0.216 0.000 0.894 203 V CB 2.560 34.474 31.823 0.151 0.000 1.004 203 V HN 0.118 nan 8.190 nan 0.000 0.424 204 M N 5.891 125.419 119.600 -0.120 0.000 2.124 204 M HA 0.542 5.021 4.480 -0.000 0.000 0.280 204 M C -1.029 175.030 176.300 -0.401 0.000 0.954 204 M CA -0.122 54.922 55.300 -0.426 0.000 0.958 204 M CB 1.899 33.847 32.600 -1.088 0.000 1.611 204 M HN 0.434 nan 8.290 nan 0.000 0.449 205 I N 4.039 124.488 120.570 -0.202 0.000 2.331 205 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 205 I C 0.327 176.390 176.117 -0.089 0.000 0.998 205 I CA -0.411 60.828 61.300 -0.102 0.000 1.267 205 I CB 1.389 39.369 38.000 -0.033 0.000 1.386 205 I HN 0.633 nan 8.210 nan 0.000 0.476 206 Q N 5.108 124.894 119.800 -0.024 0.000 2.387 206 Q HA 0.796 5.136 4.340 -0.000 0.000 0.273 206 Q C -1.088 174.895 176.000 -0.028 0.000 1.089 206 Q CA -0.779 55.030 55.803 0.009 0.000 0.824 206 Q CB 2.729 31.567 28.738 0.167 0.000 1.367 206 Q HN 0.520 nan 8.270 nan 0.000 0.443 207 S N 0.350 115.994 115.700 -0.093 0.000 2.578 207 S HA 0.415 4.885 4.470 -0.000 0.000 0.272 207 S C -1.129 173.380 174.600 -0.151 0.000 1.145 207 S CA -0.571 57.577 58.200 -0.087 0.000 0.835 207 S CB 0.802 64.008 63.200 0.010 0.000 1.104 207 S HN 0.636 nan 8.310 nan 0.000 0.458 208 F N 1.784 121.736 119.950 0.004 0.000 2.569 208 F HA 0.308 4.835 4.527 -0.000 0.000 0.295 208 F C 1.789 177.606 175.800 0.028 0.000 1.115 208 F CA 0.466 58.474 58.000 0.014 0.000 1.450 208 F CB 0.295 39.293 39.000 -0.003 0.000 1.107 208 F HN 0.471 nan 8.300 nan 0.000 0.563 209 S N 0.790 116.600 115.700 0.184 0.000 2.400 209 S HA 0.038 4.508 4.470 -0.000 0.000 0.295 209 S C 1.093 175.725 174.600 0.052 0.000 1.113 209 S CA -0.604 57.657 58.200 0.103 0.000 1.064 209 S CB -0.034 63.210 63.200 0.072 0.000 0.990 209 S HN 0.208 nan 8.310 nan 0.000 0.502 210 D N 3.624 124.051 120.400 0.045 0.000 2.182 210 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 210 D C 1.474 177.686 176.300 -0.146 0.000 0.986 210 D CA 1.060 55.050 54.000 -0.018 0.000 0.847 210 D CB 0.196 41.003 40.800 0.011 0.000 0.942 210 D HN 0.627 nan 8.370 nan 0.000 0.467 211 E N 0.835 120.988 120.200 -0.079 0.000 2.051 211 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 211 E C 2.036 178.586 176.600 -0.082 0.000 0.991 211 E CA 0.825 57.172 56.400 -0.087 0.000 0.799 211 E CB -0.335 29.340 29.700 -0.043 0.000 0.748 211 E HN -0.003 nan 8.360 nan 0.000 0.449 212 S N -0.821 114.854 115.700 -0.042 0.000 2.356 212 S HA -0.090 4.380 4.470 -0.000 0.000 0.223 212 S C 1.920 176.497 174.600 -0.039 0.000 1.032 212 S CA 1.143 59.329 58.200 -0.023 0.000 1.005 212 S CB -0.285 62.922 63.200 0.011 0.000 0.867 212 S HN 0.282 nan 8.310 nan 0.000 0.449 213 L N 0.936 122.127 121.223 -0.053 0.000 2.017 213 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 213 L C 2.749 179.547 176.870 -0.120 0.000 1.073 213 L CA 1.336 56.151 54.840 -0.041 0.000 0.745 213 L CB -0.514 41.570 42.059 0.043 0.000 0.894 213 L HN 0.264 nan 8.230 nan 0.000 0.432 214 K N 0.310 120.520 120.400 -0.316 0.000 2.097 214 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 214 K C 2.138 178.675 176.600 -0.106 0.000 1.049 214 K CA 1.226 57.321 56.287 -0.320 0.000 0.933 214 K CB -0.127 32.118 32.500 -0.425 0.000 0.717 214 K HN 0.243 nan 8.250 nan 0.000 0.442 215 K N 1.439 121.787 120.400 -0.087 0.000 2.026 215 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 215 K C 2.073 178.657 176.600 -0.027 0.000 1.048 215 K CA 1.146 57.403 56.287 -0.050 0.000 0.929 215 K CB -0.058 32.417 32.500 -0.041 0.000 0.713 215 K HN 0.038 nan 8.250 nan 0.000 0.439 216 I N 0.311 120.875 120.570 -0.009 0.000 2.226 216 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 216 I C 2.468 178.605 176.117 0.032 0.000 1.100 216 I CA 1.387 62.693 61.300 0.010 0.000 1.374 216 I CB -0.445 37.570 38.000 0.024 0.000 1.057 216 I HN 0.344 nan 8.210 nan 0.000 0.413 217 H N 1.337 120.381 119.070 -0.043 0.000 2.387 217 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 217 H C 2.370 177.669 175.328 -0.048 0.000 1.099 217 H CA 1.768 57.800 56.048 -0.026 0.000 1.315 217 H CB 0.038 29.803 29.762 0.005 0.000 1.380 217 H HN 0.102 nan 8.280 nan 0.000 0.513 218 R N -0.334 120.117 120.500 -0.082 0.000 2.066 218 R HA -0.140 4.199 4.340 -0.000 0.000 0.232 218 R C 2.490 178.706 176.300 -0.141 0.000 1.131 218 R CA 1.599 57.621 56.100 -0.130 0.000 0.955 218 R CB -0.198 30.061 30.300 -0.068 0.000 0.851 218 R HN 0.472 nan 8.270 nan 0.000 0.432 219 Q N 0.114 119.856 119.800 -0.097 0.000 2.167 219 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 219 Q C -0.197 175.739 176.000 -0.106 0.000 0.970 219 Q CA 0.991 56.744 55.803 -0.084 0.000 0.855 219 Q CB 0.344 29.050 28.738 -0.053 0.000 0.911 219 Q HN 0.042 nan 8.270 nan 0.000 0.438 220 N N -0.379 118.243 118.700 -0.131 0.000 2.747 220 N HA 0.022 4.762 4.740 -0.000 0.000 0.262 220 N C -0.572 174.816 175.510 -0.203 0.000 1.261 220 N CA -0.092 52.868 53.050 -0.150 0.000 0.809 220 N CB 0.903 39.355 38.487 -0.058 0.000 1.450 220 N HN 0.228 nan 8.380 nan 0.000 0.560 221 K N 1.020 121.184 120.400 -0.395 0.000 2.442 221 K HA -0.066 4.254 4.320 -0.000 0.000 0.198 221 K C 0.339 176.870 176.600 -0.116 0.000 1.044 221 K CA 1.139 57.149 56.287 -0.462 0.000 0.948 221 K CB -0.113 32.062 32.500 -0.542 0.000 0.762 221 K HN 0.544 nan 8.250 nan 0.000 0.472 222 H N 0.182 119.248 119.070 -0.005 0.000 2.548 222 H HA 0.146 4.702 4.556 -0.000 0.000 0.265 222 H C -0.255 175.100 175.328 0.046 0.000 0.969 222 H CA -0.611 55.454 56.048 0.028 0.000 1.155 222 H CB 0.647 30.417 29.762 0.014 0.000 1.394 222 H HN -0.088 nan 8.280 nan 0.000 0.570 223 V N 3.357 123.363 119.914 0.152 0.000 2.432 223 V HA 0.112 4.231 4.120 -0.000 0.000 0.271 223 V C -2.030 174.121 176.094 0.096 0.000 1.046 223 V CA -1.941 60.423 62.300 0.107 0.000 0.945 223 V CB 1.138 33.004 31.823 0.072 0.000 0.992 223 V HN 0.066 nan 8.190 nan 0.000 0.471 224 P HA 0.206 nan 4.420 nan 0.000 0.267 224 P C -0.770 176.520 177.300 -0.018 0.000 1.209 224 P CA 0.265 63.374 63.100 0.015 0.000 0.763 224 P CB 0.375 32.069 31.700 -0.008 0.000 0.816 225 L N 3.241 124.458 121.223 -0.009 0.000 2.346 225 L HA 0.604 4.944 4.340 -0.000 0.000 0.274 225 L C -0.443 176.411 176.870 -0.026 0.000 1.007 225 L CA -1.112 53.725 54.840 -0.005 0.000 0.818 225 L CB 2.163 44.263 42.059 0.068 0.000 1.284 225 L HN 0.029 nan 8.230 nan 0.000 0.424 226 V N 1.956 121.852 119.914 -0.029 0.000 2.483 226 V HA 0.318 4.438 4.120 -0.000 0.000 0.297 226 V C -0.247 175.840 176.094 -0.013 0.000 1.027 226 V CA -0.827 61.465 62.300 -0.014 0.000 0.855 226 V CB 1.835 33.680 31.823 0.037 0.000 0.995 226 V HN 0.606 nan 8.190 nan 0.000 0.424 227 K N 5.609 125.989 120.400 -0.033 0.000 2.285 227 K HA 0.473 4.793 4.320 -0.000 0.000 0.286 227 K C -0.866 175.665 176.600 -0.115 0.000 1.072 227 K CA 0.016 56.276 56.287 -0.045 0.000 0.913 227 K CB 0.428 32.905 32.500 -0.038 0.000 1.067 227 K HN 0.635 nan 8.250 nan 0.000 0.479 228 L N 5.268 126.330 121.223 -0.269 0.000 2.281 228 L HA 0.325 4.665 4.340 -0.000 0.000 0.285 228 L C -0.407 176.372 176.870 -0.151 0.000 1.074 228 L CA -1.079 53.435 54.840 -0.543 0.000 0.817 228 L CB 1.225 42.304 42.059 -1.633 0.000 1.168 228 L HN 0.377 nan 8.230 nan 0.000 0.434 229 V N 2.586 122.586 119.914 0.144 0.000 2.539 229 V HA 0.228 4.348 4.120 -0.000 0.000 0.292 229 V C 0.263 176.684 176.094 0.545 0.000 1.045 229 V CA -0.629 61.888 62.300 0.361 0.000 0.945 229 V CB 1.878 33.842 31.823 0.235 0.000 0.993 229 V HN 0.661 nan 8.190 nan 0.000 0.464 230 D N 1.853 122.513 120.400 0.433 0.000 2.411 230 D HA 0.169 4.808 4.640 -0.000 0.000 0.251 230 D C 0.007 176.398 176.300 0.153 0.000 1.201 230 D CA -0.612 53.575 54.000 0.312 0.000 0.996 230 D CB 1.177 42.035 40.800 0.097 0.000 1.101 230 D HN 0.436 nan 8.370 nan 0.000 0.504 231 K N -0.029 120.425 120.400 0.089 0.000 2.419 231 K HA 0.250 4.570 4.320 -0.000 0.000 0.282 231 K C 0.698 177.271 176.600 -0.046 0.000 1.056 231 K CA 0.923 57.199 56.287 -0.018 0.000 1.035 231 K CB -0.213 32.267 32.500 -0.033 0.000 0.921 231 K HN 0.546 nan 8.250 nan 0.000 0.472 232 G N 3.547 112.299 108.800 -0.081 0.000 2.284 232 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.247 232 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.247 232 G C 0.983 175.812 174.900 -0.119 0.000 1.012 232 G CA 0.526 45.572 45.100 -0.090 0.000 0.618 232 G HN 0.698 nan 8.290 nan 0.000 0.521 233 E N 0.145 120.281 120.200 -0.107 0.000 2.204 233 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 233 E C 2.438 178.736 176.600 -0.503 0.000 0.989 233 E CA 1.331 57.628 56.400 -0.172 0.000 0.824 233 E CB -0.168 29.526 29.700 -0.010 0.000 0.756 233 E HN 0.597 nan 8.360 nan 0.000 0.477 234 L N 1.237 122.208 121.223 -0.420 0.000 2.013 234 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 234 L C 2.026 178.550 176.870 -0.577 0.000 1.073 234 L CA 1.982 56.482 54.840 -0.567 0.000 0.753 234 L CB -0.680 41.231 42.059 -0.247 0.000 0.890 234 L HN 0.118 nan 8.230 nan 0.000 0.432 235 Q N -0.311 119.295 119.800 -0.323 0.000 2.020 235 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 235 Q C 2.203 178.080 176.000 -0.206 0.000 0.982 235 Q CA 2.012 57.696 55.803 -0.199 0.000 0.838 235 Q CB -0.620 28.045 28.738 -0.122 0.000 0.899 235 Q HN 0.614 nan 8.270 nan 0.000 0.423 236 Q N -0.186 119.479 119.800 -0.224 0.000 2.268 236 Q HA -0.179 4.160 4.340 -0.000 0.000 0.213 236 Q C -0.203 175.802 176.000 0.010 0.000 0.995 236 Q CA 1.223 56.961 55.803 -0.109 0.000 0.901 236 Q CB -0.527 28.167 28.738 -0.075 0.000 0.921 236 Q HN 0.476 nan 8.270 nan 0.000 0.421 237 F N 0.762 120.733 119.950 0.036 0.000 2.458 237 F HA 0.385 4.912 4.527 0.000 0.000 0.336 237 F C 0.229 176.064 175.800 0.058 0.000 1.114 237 F CA -1.973 56.054 58.000 0.044 0.000 0.987 237 F CB 0.570 39.598 39.000 0.046 0.000 1.130 237 F HN -0.104 nan 8.300 nan 0.000 0.458 238 N N 1.020 119.893 118.700 0.289 0.000 2.240 238 N HA -0.002 4.738 4.740 -0.000 0.000 0.250 238 N C 0.197 175.842 175.510 0.226 0.000 1.316 238 N CA 0.140 53.315 53.050 0.208 0.000 0.894 238 N CB 0.252 38.824 38.487 0.141 0.000 1.101 238 N HN 0.616 nan 8.380 nan 0.000 0.491 239 D N -1.749 118.764 120.400 0.189 0.000 2.123 239 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 239 D C 1.661 178.027 176.300 0.111 0.000 0.976 239 D CA 0.998 55.106 54.000 0.180 0.000 0.831 239 D CB -0.425 40.484 40.800 0.182 0.000 0.974 239 D HN 0.686 nan 8.370 nan 0.000 0.469 240 Q N 0.428 120.280 119.800 0.088 0.000 2.096 240 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 240 Q C 2.157 178.178 176.000 0.034 0.000 0.982 240 Q CA 1.320 57.154 55.803 0.053 0.000 0.850 240 Q CB 0.122 28.889 28.738 0.048 0.000 0.901 240 Q HN 0.008 nan 8.270 nan 0.000 0.422 241 R N 0.333 120.860 120.500 0.043 0.000 2.070 241 R HA -0.120 4.220 4.340 -0.000 0.000 0.233 241 R C 2.318 178.579 176.300 -0.066 0.000 1.137 241 R CA 1.679 57.758 56.100 -0.035 0.000 0.945 241 R CB -0.592 29.683 30.300 -0.042 0.000 0.845 241 R HN 0.344 nan 8.270 nan 0.000 0.430 242 L N 0.568 121.819 121.223 0.046 0.000 2.042 242 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 242 L C 2.404 179.306 176.870 0.053 0.000 1.076 242 L CA 1.308 56.230 54.840 0.136 0.000 0.749 242 L CB -0.607 41.605 42.059 0.256 0.000 0.893 242 L HN 0.140 nan 8.230 nan 0.000 0.432 243 K N 0.691 121.091 120.400 0.002 0.000 2.074 243 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 243 K C 1.928 178.472 176.600 -0.093 0.000 1.048 243 K CA 1.955 58.205 56.287 -0.061 0.000 0.926 243 K CB -0.390 32.097 32.500 -0.022 0.000 0.713 243 K HN 0.639 nan 8.250 nan 0.000 0.444 244 E N 0.447 120.609 120.200 -0.063 0.000 2.076 244 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 244 E C 2.203 178.695 176.600 -0.180 0.000 0.979 244 E CA 0.617 56.987 56.400 -0.051 0.000 0.807 244 E CB -0.435 29.277 29.700 0.019 0.000 0.761 244 E HN 0.194 nan 8.360 nan 0.000 0.454 245 I N 1.248 121.668 120.570 -0.249 0.000 2.208 245 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 245 I C 2.788 178.490 176.117 -0.691 0.000 1.097 245 I CA 1.304 62.250 61.300 -0.590 0.000 1.363 245 I CB -0.250 37.608 38.000 -0.237 0.000 1.051 245 I HN 0.067 nan 8.210 nan 0.000 0.413 246 R N 1.407 121.709 120.500 -0.330 0.000 2.293 246 R HA -0.121 4.219 4.340 -0.000 0.000 0.219 246 R C 2.219 178.275 176.300 -0.406 0.000 1.091 246 R CA 1.529 57.339 56.100 -0.484 0.000 1.004 246 R CB -0.523 29.360 30.300 -0.695 0.000 0.865 246 R HN 0.492 nan 8.270 nan 0.000 0.469 247 S N -1.082 114.409 115.700 -0.348 0.000 2.489 247 S HA -0.094 4.375 4.470 -0.000 0.000 0.228 247 S C 1.350 175.821 174.600 -0.215 0.000 0.995 247 S CA 0.652 58.740 58.200 -0.187 0.000 0.934 247 S CB -0.375 62.801 63.200 -0.040 0.000 0.771 247 S HN 0.622 nan 8.310 nan 0.000 0.522 248 Y N -0.349 119.757 120.300 -0.323 0.000 2.425 248 Y HA 0.779 5.329 4.550 -0.000 0.000 0.261 248 Y C 0.433 176.077 175.900 -0.427 0.000 1.084 248 Y CA -0.839 56.859 58.100 -0.671 0.000 1.248 248 Y CB -0.010 38.145 38.460 -0.508 0.000 1.270 248 Y HN 0.347 nan 8.280 nan 0.000 0.524 249 A N 1.253 123.830 122.820 -0.405 0.000 2.330 249 A HA 0.574 4.894 4.320 -0.000 0.000 0.313 249 A C 0.162 177.678 177.584 -0.113 0.000 1.124 249 A CA -0.549 51.388 52.037 -0.167 0.000 0.774 249 A CB 0.794 19.722 19.000 -0.120 0.000 1.198 249 A HN 0.376 nan 8.150 nan 0.000 0.465 250 I N 2.251 122.769 120.570 -0.086 0.000 2.761 250 I HA 0.214 4.384 4.170 -0.000 0.000 0.261 250 I C 0.952 177.085 176.117 0.027 0.000 1.198 250 I CA 1.118 62.352 61.300 -0.111 0.000 1.482 250 I CB -0.115 37.801 38.000 -0.140 0.000 1.100 250 I HN 0.576 nan 8.210 nan 0.000 0.445 251 G N 0.240 109.068 108.800 0.047 0.000 2.498 251 G HA2 0.584 4.544 3.960 -0.000 0.000 0.312 251 G HA3 0.584 4.544 3.960 -0.000 0.000 0.312 251 G C -1.999 172.881 174.900 -0.034 0.000 1.230 251 G CA -0.485 44.629 45.100 0.023 0.000 0.968 251 G HN 0.077 nan 8.290 nan 0.000 0.481 252 L N 0.884 121.993 121.223 -0.190 0.000 2.409 252 L HA 0.774 5.113 4.340 -0.000 0.000 0.272 252 L C 0.183 176.986 176.870 -0.111 0.000 0.980 252 L CA -0.519 54.126 54.840 -0.324 0.000 0.826 252 L CB 2.079 43.623 42.059 -0.858 0.000 1.268 252 L HN 0.663 nan 8.230 nan 0.000 0.407 253 G N 5.646 114.444 108.800 -0.003 0.000 3.205 253 G HA2 0.548 4.508 3.960 -0.000 0.000 0.343 253 G HA3 0.548 4.508 3.960 -0.000 0.000 0.343 253 G C -2.941 172.097 174.900 0.230 0.000 1.305 253 G CA -0.966 44.232 45.100 0.164 0.000 1.120 253 G HN 0.421 nan 8.290 nan 0.000 0.472 254 P HA 0.208 nan 4.420 nan 0.000 0.281 254 P C -0.641 176.605 177.300 -0.089 0.000 1.264 254 P CA -0.563 62.631 63.100 0.157 0.000 0.824 254 P CB 1.877 33.592 31.700 0.025 0.000 1.092 255 D N 0.984 121.158 120.400 -0.376 0.000 2.450 255 D HA -0.103 4.537 4.640 -0.000 0.000 0.247 255 D C 1.102 177.131 176.300 -0.453 0.000 1.162 255 D CA 0.037 53.468 54.000 -0.949 0.000 0.879 255 D CB 0.348 40.816 40.800 -0.552 0.000 1.163 255 D HN 0.389 nan 8.370 nan 0.000 0.472 256 Y N 2.040 122.093 120.300 -0.411 0.000 2.298 256 Y HA -0.239 4.311 4.550 0.000 0.000 0.287 256 Y C 2.099 177.945 175.900 -0.091 0.000 1.164 256 Y CA 1.811 59.809 58.100 -0.170 0.000 1.229 256 Y CB -1.085 37.293 38.460 -0.136 0.000 0.977 256 Y HN 0.369 nan 8.280 nan 0.000 0.538 257 T N -3.094 110.978 114.554 -0.803 0.000 2.962 257 T HA -0.135 4.215 4.350 -0.000 0.000 0.270 257 T C 1.140 175.711 174.700 -0.214 0.000 1.088 257 T CA 1.229 62.999 62.100 -0.550 0.000 1.127 257 T CB -0.449 68.063 68.868 -0.593 0.000 0.883 257 T HN 0.437 nan 8.240 nan 0.000 0.493 258 D N 0.786 121.077 120.400 -0.181 0.000 2.355 258 D HA 0.223 4.863 4.640 -0.000 0.000 0.218 258 D C 0.584 176.867 176.300 -0.028 0.000 1.004 258 D CA 0.105 54.044 54.000 -0.102 0.000 0.880 258 D CB 0.076 40.805 40.800 -0.119 0.000 0.911 258 D HN 0.440 nan 8.370 nan 0.000 0.528 259 L N 0.849 122.097 121.223 0.041 0.000 2.395 259 L HA 0.277 4.617 4.340 -0.000 0.000 0.269 259 L C 0.691 177.675 176.870 0.189 0.000 1.133 259 L CA -0.028 54.894 54.840 0.137 0.000 0.812 259 L CB 1.331 43.541 42.059 0.252 0.000 1.125 259 L HN -0.048 nan 8.230 nan 0.000 0.452 260 T N -2.694 111.856 114.554 -0.006 0.000 2.894 260 T HA 0.166 4.516 4.350 -0.000 0.000 0.309 260 T C 0.451 174.702 174.700 -0.748 0.000 1.208 260 T CA -0.806 61.089 62.100 -0.342 0.000 1.016 260 T CB 1.755 70.523 68.868 -0.167 0.000 1.192 260 T HN 0.709 nan 8.240 nan 0.000 0.491 261 E N 0.707 120.114 120.200 -1.322 0.000 2.147 261 E HA -0.353 3.997 4.350 -0.000 0.000 0.199 261 E C 1.743 178.251 176.600 -0.154 0.000 1.005 261 E CA 2.508 58.468 56.400 -0.733 0.000 0.810 261 E CB -0.066 29.375 29.700 -0.431 0.000 0.736 261 E HN 0.760 nan 8.360 nan 0.000 0.460 262 Q N 0.828 120.520 119.800 -0.179 0.000 1.994 262 Q HA -0.195 4.145 4.340 -0.000 0.000 0.198 262 Q C 1.825 177.870 176.000 0.074 0.000 0.976 262 Q CA 1.852 57.619 55.803 -0.059 0.000 0.828 262 Q CB -0.834 27.855 28.738 -0.082 0.000 0.894 262 Q HN 0.345 nan 8.270 nan 0.000 0.432 263 N N 0.452 119.176 118.700 0.039 0.000 2.149 263 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 263 N C 1.449 177.040 175.510 0.134 0.000 1.019 263 N CA 2.022 55.139 53.050 0.112 0.000 0.857 263 N CB -1.136 37.385 38.487 0.056 0.000 0.997 263 N HN 0.304 nan 8.380 nan 0.000 0.426 264 T N -0.055 114.559 114.554 0.099 0.000 2.684 264 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 264 T C 1.360 176.079 174.700 0.032 0.000 1.036 264 T CA 1.756 63.906 62.100 0.084 0.000 1.148 264 T CB -0.503 68.462 68.868 0.161 0.000 0.863 264 T HN 0.388 nan 8.240 nan 0.000 0.436 265 H N -0.285 118.817 119.070 0.054 0.000 2.321 265 H HA -0.046 4.510 4.556 -0.000 0.000 0.300 265 H C 2.230 177.643 175.328 0.141 0.000 1.087 265 H CA 1.753 57.893 56.048 0.153 0.000 1.319 265 H CB -0.442 29.500 29.762 0.300 0.000 1.379 265 H HN 0.391 nan 8.280 nan 0.000 0.501 266 H N 0.497 119.676 119.070 0.182 0.000 2.290 266 H HA -0.112 4.444 4.556 -0.000 0.000 0.298 266 H C 2.157 177.535 175.328 0.084 0.000 1.087 266 H CA 1.824 57.950 56.048 0.131 0.000 1.291 266 H CB -0.585 29.239 29.762 0.103 0.000 1.369 266 H HN 0.254 nan 8.280 nan 0.000 0.492 267 L N -0.055 121.136 121.223 -0.052 0.000 2.012 267 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 267 L C 2.633 179.449 176.870 -0.089 0.000 1.073 267 L CA 1.492 56.311 54.840 -0.035 0.000 0.748 267 L CB -0.443 41.603 42.059 -0.021 0.000 0.891 267 L HN 0.197 nan 8.230 nan 0.000 0.431 268 K N 0.008 120.191 120.400 -0.361 0.000 2.103 268 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 268 K C 1.694 177.892 176.600 -0.671 0.000 1.048 268 K CA 1.348 57.123 56.287 -0.852 0.000 0.930 268 K CB -0.573 30.676 32.500 -2.085 0.000 0.716 268 K HN 0.385 nan 8.250 nan 0.000 0.444 269 D N 0.704 120.980 120.400 -0.207 0.000 2.144 269 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 269 D C 1.727 178.042 176.300 0.024 0.000 0.978 269 D CA 0.682 54.779 54.000 0.162 0.000 0.833 269 D CB 0.020 40.995 40.800 0.291 0.000 0.961 269 D HN 0.166 nan 8.370 nan 0.000 0.470 270 L N -0.104 121.059 121.223 -0.100 0.000 2.675 270 L HA 0.072 4.412 4.340 -0.000 0.000 0.238 270 L C 1.506 178.215 176.870 -0.269 0.000 1.155 270 L CA 0.428 55.162 54.840 -0.176 0.000 0.881 270 L CB -0.288 41.639 42.059 -0.221 0.000 1.008 270 L HN 0.128 nan 8.230 nan 0.000 0.443 271 G N -1.049 107.669 108.800 -0.137 0.000 2.176 271 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.253 271 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.253 271 G C 0.171 175.051 174.900 -0.033 0.000 0.979 271 G CA -0.448 44.666 45.100 0.024 0.000 0.641 271 G HN 0.144 nan 8.290 nan 0.000 0.530 272 F N 0.337 120.239 119.950 -0.081 0.000 2.403 272 F HA 0.656 5.183 4.527 -0.000 0.000 0.320 272 F C 1.267 176.982 175.800 -0.142 0.000 1.176 272 F CA -0.580 57.339 58.000 -0.135 0.000 1.206 272 F CB 0.616 39.520 39.000 -0.159 0.000 1.235 272 F HN -0.036 nan 8.300 nan 0.000 0.565 273 I N 2.050 122.688 120.570 0.113 0.000 2.378 273 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 273 I C -1.149 174.887 176.117 -0.134 0.000 0.992 273 I CA -0.803 60.471 61.300 -0.044 0.000 1.154 273 I CB 1.657 39.586 38.000 -0.118 0.000 1.315 273 I HN 0.063 nan 8.210 nan 0.000 0.448 274 V N 5.902 125.764 119.914 -0.087 0.000 2.417 274 V HA 0.349 4.469 4.120 -0.000 0.000 0.291 274 V C -0.531 175.668 176.094 0.176 0.000 1.024 274 V CA -0.539 61.743 62.300 -0.029 0.000 0.861 274 V CB 1.265 33.093 31.823 0.008 0.000 0.985 274 V HN 0.670 nan 8.190 nan 0.000 0.436 275 H N 5.131 124.275 119.070 0.124 0.000 2.569 275 H HA 0.282 4.837 4.556 -0.000 0.000 0.247 275 H C -2.590 172.925 175.328 0.311 0.000 1.346 275 H CA -1.868 54.267 56.048 0.144 0.000 1.502 275 H CB 1.691 31.483 29.762 0.050 0.000 1.512 275 H HN 0.492 nan 8.280 nan 0.000 0.502 276 P HA -0.106 nan 4.420 nan 0.000 0.268 276 P C -0.799 176.718 177.300 0.361 0.000 1.208 276 P CA 0.135 63.393 63.100 0.262 0.000 0.777 276 P CB 0.871 32.679 31.700 0.180 0.000 0.875 277 Y N -2.244 118.135 120.300 0.132 0.000 2.409 277 Y HA 0.523 5.073 4.550 -0.000 0.000 0.339 277 Y C 0.201 176.112 175.900 0.019 0.000 1.033 277 Y CA -1.119 56.970 58.100 -0.018 0.000 1.094 277 Y CB 0.040 38.207 38.460 -0.488 0.000 1.210 277 Y HN 0.479 nan 8.280 nan 0.000 0.456 278 T N 1.500 116.074 114.554 0.033 0.000 3.102 278 T HA -0.098 4.252 4.350 -0.000 0.000 0.447 278 T C -0.660 173.981 174.700 -0.099 0.000 0.772 278 T CA 0.475 62.516 62.100 -0.098 0.000 2.328 278 T CB -2.401 66.379 68.868 -0.147 0.000 1.672 278 T HN 0.712 nan 8.240 nan 0.000 0.625 279 V N 3.134 122.892 119.914 -0.259 0.000 2.328 279 V HA 0.381 4.500 4.120 -0.000 0.000 0.278 279 V C 0.884 176.848 176.094 -0.218 0.000 1.021 279 V CA -0.711 61.289 62.300 -0.500 0.000 0.838 279 V CB 1.560 33.052 31.823 -0.551 0.000 0.999 279 V HN 0.666 nan 8.190 nan 0.000 0.447 280 N N 2.198 120.835 118.700 -0.105 0.000 2.171 280 N HA 0.116 4.856 4.740 -0.000 0.000 0.212 280 N C 0.075 175.601 175.510 0.025 0.000 1.184 280 N CA -0.100 53.019 53.050 0.114 0.000 0.888 280 N CB 1.060 39.748 38.487 0.335 0.000 1.038 280 N HN 0.558 nan 8.380 nan 0.000 0.517 281 E N 1.020 121.179 120.200 -0.068 0.000 2.134 281 E HA 0.221 4.571 4.350 -0.000 0.000 0.278 281 E C 0.810 177.370 176.600 -0.067 0.000 0.959 281 E CA -0.296 56.064 56.400 -0.067 0.000 0.783 281 E CB 1.887 31.554 29.700 -0.054 0.000 1.095 281 E HN -0.031 nan 8.360 nan 0.000 0.399 282 K N 1.754 122.125 120.400 -0.048 0.000 2.089 282 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 282 K C 1.693 178.263 176.600 -0.050 0.000 1.048 282 K CA 1.667 57.932 56.287 -0.037 0.000 0.926 282 K CB -0.024 32.452 32.500 -0.040 0.000 0.714 282 K HN 0.490 nan 8.250 nan 0.000 0.448 283 A N 2.142 124.933 122.820 -0.049 0.000 1.865 283 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 283 A C 1.805 179.349 177.584 -0.067 0.000 1.191 283 A CA 2.083 54.092 52.037 -0.046 0.000 0.623 283 A CB -0.505 18.479 19.000 -0.027 0.000 0.826 283 A HN 0.270 nan 8.150 nan 0.000 0.444 284 D N -0.429 119.920 120.400 -0.085 0.000 2.117 284 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 284 D C 2.102 178.308 176.300 -0.158 0.000 0.987 284 D CA 1.566 55.488 54.000 -0.131 0.000 0.829 284 D CB -0.352 40.315 40.800 -0.222 0.000 0.961 284 D HN 0.523 nan 8.370 nan 0.000 0.460 285 M N 0.190 119.720 119.600 -0.117 0.000 2.082 285 M HA -0.193 4.287 4.480 -0.000 0.000 0.258 285 M C 2.377 178.645 176.300 -0.053 0.000 1.069 285 M CA 1.155 56.442 55.300 -0.021 0.000 1.102 285 M CB -0.360 32.309 32.600 0.116 0.000 1.336 285 M HN 0.020 nan 8.290 nan 0.000 0.404 286 L N 0.310 121.479 121.223 -0.091 0.000 2.017 286 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 286 L C 2.587 179.382 176.870 -0.126 0.000 1.073 286 L CA 1.853 56.625 54.840 -0.114 0.000 0.745 286 L CB -0.630 41.377 42.059 -0.087 0.000 0.894 286 L HN 0.182 nan 8.230 nan 0.000 0.432 287 R N -0.518 119.886 120.500 -0.160 0.000 2.097 287 R HA -0.204 4.136 4.340 -0.000 0.000 0.236 287 R C 2.324 178.313 176.300 -0.519 0.000 1.135 287 R CA 2.428 58.360 56.100 -0.281 0.000 0.934 287 R CB -0.598 29.527 30.300 -0.292 0.000 0.846 287 R HN 0.448 nan 8.270 nan 0.000 0.431 288 L N 0.611 121.552 121.223 -0.471 0.000 2.013 288 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 288 L C 2.243 179.089 176.870 -0.039 0.000 1.073 288 L CA 1.986 56.610 54.840 -0.361 0.000 0.753 288 L CB -0.720 41.261 42.059 -0.129 0.000 0.890 288 L HN 0.424 nan 8.230 nan 0.000 0.432 289 N N -0.266 118.433 118.700 -0.002 0.000 2.149 289 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 289 N C 1.768 177.429 175.510 0.251 0.000 1.019 289 N CA 1.052 54.178 53.050 0.127 0.000 0.857 289 N CB -0.006 38.302 38.487 -0.298 0.000 0.997 289 N HN 0.367 nan 8.380 nan 0.000 0.426 290 K N 0.082 120.563 120.400 0.134 0.000 2.097 290 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 290 K C 1.510 178.357 176.600 0.411 0.000 1.050 290 K CA 0.903 57.329 56.287 0.230 0.000 0.938 290 K CB -0.126 32.472 32.500 0.164 0.000 0.718 290 K HN 0.238 nan 8.250 nan 0.000 0.442 291 Y N 0.006 120.443 120.300 0.228 0.000 2.207 291 Y HA -0.142 4.408 4.550 -0.000 0.000 0.287 291 Y C 1.994 178.042 175.900 0.246 0.000 1.156 291 Y CA 1.377 59.639 58.100 0.270 0.000 1.182 291 Y CB -0.488 38.096 38.460 0.207 0.000 0.979 291 Y HN 0.377 nan 8.280 nan 0.000 0.521 292 G N -1.135 107.900 108.800 0.391 0.000 2.234 292 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.153 292 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.153 292 G C 0.181 175.204 174.900 0.204 0.000 1.013 292 G CA -0.106 45.163 45.100 0.282 0.000 0.712 292 G HN 0.391 nan 8.290 nan 0.000 0.491 293 V N -1.644 118.432 119.914 0.271 0.000 3.524 293 V HA 0.372 4.492 4.120 -0.000 0.000 0.303 293 V C 0.839 177.110 176.094 0.295 0.000 1.130 293 V CA 1.147 63.596 62.300 0.249 0.000 1.225 293 V CB 0.841 32.827 31.823 0.271 0.000 1.056 293 V HN 0.131 nan 8.190 nan 0.000 0.495 294 D N 1.024 121.602 120.400 0.296 0.000 2.398 294 D HA 0.436 5.076 4.640 -0.000 0.000 0.210 294 D C 0.644 177.144 176.300 0.334 0.000 1.094 294 D CA 1.167 55.324 54.000 0.262 0.000 0.839 294 D CB 1.065 42.035 40.800 0.283 0.000 0.963 294 D HN 1.138 nan 8.370 nan 0.000 0.506 295 G N 0.354 109.364 108.800 0.351 0.000 2.359 295 G HA2 0.328 4.288 3.960 -0.000 0.000 0.293 295 G HA3 0.328 4.288 3.960 -0.000 0.000 0.293 295 G C -1.577 173.219 174.900 -0.174 0.000 1.300 295 G CA -0.218 44.953 45.100 0.118 0.000 0.888 295 G HN 0.278 nan 8.290 nan 0.000 0.541 296 V N -3.078 116.521 119.914 -0.524 0.000 3.216 296 V HA 0.867 4.987 4.120 -0.000 0.000 0.302 296 V C -1.058 174.718 176.094 -0.530 0.000 1.286 296 V CA -1.471 60.542 62.300 -0.479 0.000 1.048 296 V CB 1.652 33.111 31.823 -0.608 0.000 1.081 296 V HN 1.022 nan 8.190 nan 0.000 0.442 297 F N 1.327 121.091 119.950 -0.310 0.000 2.394 297 F HA 0.794 5.321 4.527 -0.000 0.000 0.340 297 F C 0.722 176.352 175.800 -0.282 0.000 1.105 297 F CA 0.361 58.196 58.000 -0.275 0.000 1.124 297 F CB 1.824 40.671 39.000 -0.254 0.000 1.145 297 F HN 0.910 nan 8.300 nan 0.000 0.505 298 T N 1.927 116.444 114.554 -0.061 0.000 2.889 298 T HA 0.243 4.592 4.350 -0.000 0.000 0.315 298 T C 0.011 174.642 174.700 -0.116 0.000 1.291 298 T CA -0.843 61.198 62.100 -0.099 0.000 1.028 298 T CB 1.025 69.819 68.868 -0.124 0.000 1.235 298 T HN 0.537 nan 8.240 nan 0.000 0.491 299 N N 1.658 120.196 118.700 -0.271 0.000 2.336 299 N HA 0.172 4.912 4.740 -0.000 0.000 0.189 299 N C -0.798 174.016 175.510 -1.160 0.000 1.113 299 N CA 0.362 53.023 53.050 -0.649 0.000 0.858 299 N CB 0.141 38.169 38.487 -0.766 0.000 0.970 299 N HN 0.484 nan 8.380 nan 0.000 0.471 300 F N -0.052 119.785 119.950 -0.188 0.000 2.686 300 F HA 0.436 4.962 4.527 -0.000 0.000 0.365 300 F C 1.120 176.923 175.800 0.006 0.000 1.196 300 F CA -1.097 56.807 58.000 -0.161 0.000 1.198 300 F CB 0.555 39.479 39.000 -0.126 0.000 1.454 300 F HN -0.161 nan 8.300 nan 0.000 0.539 301 A N 0.869 123.762 122.820 0.122 0.000 1.892 301 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 301 A C 2.084 179.775 177.584 0.178 0.000 1.188 301 A CA 2.597 54.715 52.037 0.135 0.000 0.631 301 A CB -0.587 18.468 19.000 0.092 0.000 0.822 301 A HN 0.648 nan 8.150 nan 0.000 0.447 302 D N 0.095 120.619 120.400 0.207 0.000 2.104 302 D HA -0.219 4.421 4.640 -0.000 0.000 0.194 302 D C 1.664 178.041 176.300 0.127 0.000 0.994 302 D CA 1.843 55.933 54.000 0.149 0.000 0.830 302 D CB -0.658 40.232 40.800 0.151 0.000 0.959 302 D HN 0.543 nan 8.370 nan 0.000 0.452 303 K N -0.889 119.618 120.400 0.177 0.000 2.074 303 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 303 K C 2.245 178.906 176.600 0.102 0.000 1.048 303 K CA 1.446 57.802 56.287 0.115 0.000 0.926 303 K CB -0.457 32.111 32.500 0.113 0.000 0.713 303 K HN 0.187 nan 8.250 nan 0.000 0.444 304 Y N 2.047 122.349 120.300 0.003 0.000 2.220 304 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 304 Y C 1.791 177.655 175.900 -0.060 0.000 1.129 304 Y CA 1.359 59.429 58.100 -0.051 0.000 1.161 304 Y CB 0.086 38.513 38.460 -0.054 0.000 0.997 304 Y HN -0.092 nan 8.280 nan 0.000 0.522 305 K N 0.023 120.391 120.400 -0.054 0.000 2.147 305 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 305 K C 1.912 178.418 176.600 -0.156 0.000 1.049 305 K CA 1.783 57.992 56.287 -0.131 0.000 0.936 305 K CB -0.109 32.376 32.500 -0.025 0.000 0.722 305 K HN 0.464 nan 8.250 nan 0.000 0.446 306 E N 0.335 120.474 120.200 -0.103 0.000 2.047 306 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 306 E C 1.968 178.480 176.600 -0.146 0.000 0.987 306 E CA 1.054 57.399 56.400 -0.093 0.000 0.799 306 E CB 0.024 29.695 29.700 -0.048 0.000 0.752 306 E HN 0.006 nan 8.360 nan 0.000 0.449 307 V N 1.597 121.394 119.914 -0.195 0.000 2.568 307 V HA -0.251 3.869 4.120 -0.000 0.000 0.253 307 V C 2.115 178.004 176.094 -0.343 0.000 1.072 307 V CA 1.446 63.600 62.300 -0.243 0.000 1.084 307 V CB -0.443 31.231 31.823 -0.248 0.000 0.676 307 V HN 0.281 nan 8.190 nan 0.000 0.469 308 I N -0.364 119.941 120.570 -0.443 0.000 2.333 308 I HA -0.172 3.998 4.170 -0.000 0.000 0.246 308 I C 2.533 178.537 176.117 -0.189 0.000 1.106 308 I CA 1.286 62.341 61.300 -0.408 0.000 1.411 308 I CB -0.453 37.304 38.000 -0.405 0.000 1.082 308 I HN 0.235 nan 8.210 nan 0.000 0.420 309 K N 1.545 121.856 120.400 -0.149 0.000 2.152 309 K HA -0.156 4.163 4.320 -0.000 0.000 0.206 309 K C 0.608 177.168 176.600 -0.068 0.000 1.048 309 K CA 1.252 57.489 56.287 -0.083 0.000 0.933 309 K CB 0.135 32.592 32.500 -0.071 0.000 0.721 309 K HN 0.378 nan 8.250 nan 0.000 0.447 310 E N 0.000 120.147 120.200 -0.088 0.000 2.725 310 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 310 E CA 0.000 56.361 56.400 -0.066 0.000 0.976 310 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440