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 2vct_1_F DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYSN IRGRMESIRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKEKAL IDMYIEGIAD DATA SEQUENCE LGEMILLLPF TQPEEQDAKL ALIQEKTKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPMDEK SLEESRKIFR F 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.621 177.584 0.062 0.000 1.274 2 A CA 0.000 52.076 52.037 0.065 0.000 0.836 2 A CB 0.000 19.050 19.000 0.083 0.000 0.831 3 E N 0.996 121.233 120.200 0.062 0.000 2.383 3 E HA 0.381 4.730 4.350 -0.003 0.000 0.264 3 E C -0.347 176.298 176.600 0.075 0.000 1.050 3 E CA 0.079 56.514 56.400 0.058 0.000 0.896 3 E CB 0.441 30.172 29.700 0.051 0.000 0.982 3 E HN 0.385 nan 8.360 nan 0.000 0.424 4 K N 4.916 125.356 120.400 0.067 0.000 2.339 4 K HA 0.173 4.492 4.320 -0.003 0.000 0.286 4 K C -2.197 174.465 176.600 0.103 0.000 1.050 4 K CA -1.689 54.648 56.287 0.084 0.000 0.956 4 K CB 0.574 33.108 32.500 0.057 0.000 0.990 4 K HN 0.450 nan 8.250 nan 0.000 0.475 5 P HA -0.097 nan 4.420 nan 0.000 0.261 5 P C -0.925 176.452 177.300 0.128 0.000 1.173 5 P CA 0.434 63.615 63.100 0.135 0.000 0.760 5 P CB 0.407 32.195 31.700 0.147 0.000 0.783 6 K N 4.085 124.537 120.400 0.087 0.000 2.307 6 K HA 0.368 4.686 4.320 -0.003 0.000 0.263 6 K C -0.785 175.815 176.600 0.000 0.000 0.973 6 K CA -0.574 55.726 56.287 0.022 0.000 0.846 6 K CB 0.578 33.081 32.500 0.005 0.000 1.100 6 K HN 0.442 nan 8.250 nan 0.000 0.438 7 L N 5.469 126.660 121.223 -0.052 0.000 2.265 7 L HA 0.330 4.668 4.340 -0.003 0.000 0.289 7 L C -0.042 176.792 176.870 -0.059 0.000 1.033 7 L CA -0.774 54.065 54.840 -0.001 0.000 0.814 7 L CB 0.858 42.928 42.059 0.019 0.000 1.203 7 L HN 0.485 nan 8.230 nan 0.000 0.423 8 H N 4.283 123.448 119.070 0.159 0.000 2.640 8 H HA 0.438 4.992 4.556 -0.003 0.000 0.297 8 H C -1.251 174.305 175.328 0.380 0.000 1.073 8 H CA -0.149 56.025 56.048 0.210 0.000 1.305 8 H CB 1.392 31.264 29.762 0.182 0.000 1.404 8 H HN 0.482 nan 8.280 nan 0.000 0.459 9 Y N 0.509 120.974 120.300 0.274 0.000 2.774 9 Y HA 0.055 4.603 4.550 -0.003 0.000 0.346 9 Y C -0.418 175.711 175.900 0.381 0.000 1.222 9 Y CA -0.937 57.359 58.100 0.328 0.000 1.088 9 Y CB 1.119 39.762 38.460 0.306 0.000 1.354 9 Y HN 0.588 nan 8.280 nan 0.000 0.455 10 S N 0.910 116.633 115.700 0.038 0.000 2.634 10 S HA 0.239 4.707 4.470 -0.003 0.000 0.261 10 S C 0.004 174.744 174.600 0.234 0.000 1.271 10 S CA -0.597 57.678 58.200 0.125 0.000 0.985 10 S CB 0.612 63.817 63.200 0.009 0.000 0.968 10 S HN 0.606 nan 8.310 nan 0.000 0.568 11 N N 1.451 120.119 118.700 -0.054 0.000 3.178 11 N HA 0.280 5.019 4.740 -0.003 0.000 0.300 11 N C -0.436 175.038 175.510 -0.061 0.000 1.242 11 N CA -0.413 52.421 53.050 -0.360 0.000 1.192 11 N CB -1.307 36.721 38.487 -0.766 0.000 1.463 11 N HN 0.724 nan 8.380 nan 0.000 0.539 12 I N -2.729 117.939 120.570 0.162 0.000 3.195 12 I HA 0.482 4.651 4.170 -0.003 0.000 0.313 12 I C 0.850 177.142 176.117 0.291 0.000 1.237 12 I CA -1.073 60.349 61.300 0.203 0.000 0.963 12 I CB 1.716 39.862 38.000 0.242 0.000 1.278 12 I HN -0.194 nan 8.210 nan 0.000 0.460 13 R N 1.855 122.488 120.500 0.220 0.000 2.092 13 R HA 0.136 4.474 4.340 -0.003 0.000 0.226 13 R C 1.406 177.829 176.300 0.206 0.000 1.140 13 R CA 1.775 57.993 56.100 0.197 0.000 0.910 13 R CB -1.038 29.325 30.300 0.105 0.000 0.822 13 R HN 1.035 nan 8.270 nan 0.000 0.433 14 G N 0.525 109.461 108.800 0.228 0.000 2.614 14 G HA2 -0.391 3.567 3.960 -0.003 0.000 0.303 14 G HA3 -0.391 3.567 3.960 -0.003 0.000 0.303 14 G C 0.398 175.305 174.900 0.012 0.000 1.270 14 G CA 0.804 46.033 45.100 0.215 0.000 0.988 14 G HN 0.452 nan 8.290 nan 0.000 0.551 15 R N -0.703 119.719 120.500 -0.131 0.000 2.317 15 R HA 0.268 4.607 4.340 -0.003 0.000 0.208 15 R C 2.353 178.460 176.300 -0.322 0.000 0.914 15 R CA 0.736 56.721 56.100 -0.192 0.000 1.060 15 R CB -0.011 30.203 30.300 -0.143 0.000 1.015 15 R HN 0.392 nan 8.270 nan 0.000 0.498 16 M N 0.805 120.057 119.600 -0.581 0.000 2.447 16 M HA -0.006 4.473 4.480 -0.003 0.000 0.264 16 M C 1.746 177.985 176.300 -0.101 0.000 1.095 16 M CA 1.428 56.466 55.300 -0.437 0.000 1.125 16 M CB 0.226 32.443 32.600 -0.638 0.000 1.389 16 M HN -0.142 nan 8.290 nan 0.000 0.459 17 E N -0.423 119.792 120.200 0.024 0.000 2.153 17 E HA -0.140 4.208 4.350 -0.003 0.000 0.194 17 E C 1.876 178.674 176.600 0.331 0.000 0.988 17 E CA 1.644 58.188 56.400 0.240 0.000 0.811 17 E CB -0.184 29.710 29.700 0.323 0.000 0.746 17 E HN 0.623 nan 8.360 nan 0.000 0.466 18 S N -0.599 115.210 115.700 0.181 0.000 2.423 18 S HA -0.087 4.382 4.470 -0.003 0.000 0.231 18 S C 1.995 176.686 174.600 0.152 0.000 1.014 18 S CA 0.875 59.179 58.200 0.173 0.000 0.965 18 S CB -0.382 62.832 63.200 0.024 0.000 0.785 18 S HN 0.314 nan 8.310 nan 0.000 0.495 19 I N 1.493 122.087 120.570 0.039 0.000 2.333 19 I HA -0.049 4.120 4.170 -0.003 0.000 0.246 19 I C 2.965 178.981 176.117 -0.168 0.000 1.106 19 I CA 0.793 62.059 61.300 -0.057 0.000 1.411 19 I CB -0.215 37.721 38.000 -0.107 0.000 1.082 19 I HN 0.200 nan 8.210 nan 0.000 0.420 20 R N -0.164 120.260 120.500 -0.128 0.000 2.083 20 R HA -0.206 4.132 4.340 -0.003 0.000 0.237 20 R C 2.120 178.232 176.300 -0.315 0.000 1.137 20 R CA 1.953 57.941 56.100 -0.187 0.000 0.951 20 R CB -0.544 29.872 30.300 0.194 0.000 0.851 20 R HN 0.322 nan 8.270 nan 0.000 0.434 21 W N 0.822 121.936 121.300 -0.309 0.000 2.333 21 W HA -0.187 4.472 4.660 -0.002 0.000 0.316 21 W C 2.138 178.406 176.519 -0.418 0.000 1.215 21 W CA 0.827 57.871 57.345 -0.502 0.000 1.278 21 W CB -0.691 28.689 29.460 -0.133 0.000 1.154 21 W HN 0.054 nan 8.180 nan 0.000 0.486 22 L N -0.080 121.154 121.223 0.018 0.000 2.046 22 L HA -0.170 4.169 4.340 -0.003 0.000 0.208 22 L C 2.147 178.929 176.870 -0.147 0.000 1.077 22 L CA 1.807 56.612 54.840 -0.058 0.000 0.747 22 L CB -1.089 40.976 42.059 0.011 0.000 0.896 22 L HN -0.004 nan 8.230 nan 0.000 0.432 23 L N -1.205 119.901 121.223 -0.196 0.000 2.027 23 L HA -0.174 4.165 4.340 -0.003 0.000 0.206 23 L C 2.634 179.410 176.870 -0.156 0.000 1.074 23 L CA 1.277 55.999 54.840 -0.197 0.000 0.745 23 L CB -0.843 41.053 42.059 -0.272 0.000 0.898 23 L HN 0.322 nan 8.230 nan 0.000 0.433 24 A N -0.050 122.651 122.820 -0.197 0.000 1.877 24 A HA -0.220 4.099 4.320 -0.003 0.000 0.216 24 A C 2.528 179.970 177.584 -0.236 0.000 1.186 24 A CA 1.838 53.729 52.037 -0.244 0.000 0.620 24 A CB -0.929 17.657 19.000 -0.690 0.000 0.822 24 A HN 0.405 nan 8.150 nan 0.000 0.443 25 A N -0.266 122.399 122.820 -0.258 0.000 1.948 25 A HA 0.075 4.393 4.320 -0.003 0.000 0.220 25 A C 2.365 179.872 177.584 -0.128 0.000 1.177 25 A CA 2.261 54.218 52.037 -0.134 0.000 0.636 25 A CB -0.885 18.072 19.000 -0.071 0.000 0.815 25 A HN 1.195 nan 8.150 nan 0.000 0.449 26 A N -2.059 120.649 122.820 -0.187 0.000 2.208 26 A HA 0.403 4.721 4.320 -0.003 0.000 0.209 26 A C 1.795 179.207 177.584 -0.286 0.000 1.161 26 A CA 1.235 53.117 52.037 -0.259 0.000 0.782 26 A CB -0.898 17.839 19.000 -0.438 0.000 0.816 26 A HN 2.002 nan 8.150 nan 0.000 0.477 27 G N -1.198 107.481 108.800 -0.203 0.000 2.149 27 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.235 27 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.235 27 G C -0.031 174.776 174.900 -0.154 0.000 1.018 27 G CA 0.097 45.111 45.100 -0.143 0.000 0.728 27 G HN 0.877 nan 8.290 nan 0.000 0.508 28 V N 0.724 120.529 119.914 -0.182 0.000 2.383 28 V HA 0.448 4.567 4.120 -0.003 0.000 0.275 28 V C 0.414 176.543 176.094 0.059 0.000 1.036 28 V CA -1.114 61.123 62.300 -0.105 0.000 0.889 28 V CB 1.711 33.418 31.823 -0.194 0.000 0.985 28 V HN 0.289 nan 8.190 nan 0.000 0.459 29 E N 4.700 124.912 120.200 0.021 0.000 2.259 29 E HA 0.426 4.774 4.350 -0.003 0.000 0.281 29 E C -0.668 175.970 176.600 0.064 0.000 1.037 29 E CA 0.073 56.450 56.400 -0.039 0.000 0.854 29 E CB 1.343 31.003 29.700 -0.067 0.000 1.051 29 E HN 0.584 nan 8.360 nan 0.000 0.409 30 F N -0.362 119.574 119.950 -0.022 0.000 2.620 30 F HA 0.609 5.134 4.527 -0.003 0.000 0.320 30 F C -0.091 175.691 175.800 -0.030 0.000 1.069 30 F CA -1.187 56.803 58.000 -0.018 0.000 0.953 30 F CB 1.210 40.202 39.000 -0.012 0.000 1.322 30 F HN 0.090 nan 8.300 nan 0.000 0.479 31 E N 0.473 120.778 120.200 0.175 0.000 2.207 31 E HA 0.365 4.714 4.350 -0.003 0.000 0.270 31 E C -1.373 175.251 176.600 0.040 0.000 0.927 31 E CA -0.981 55.432 56.400 0.022 0.000 0.799 31 E CB 2.274 31.959 29.700 -0.025 0.000 1.172 31 E HN 0.643 nan 8.360 nan 0.000 0.404 32 E N 2.022 122.130 120.200 -0.153 0.000 2.176 32 E HA 0.221 4.570 4.350 -0.003 0.000 0.267 32 E C -0.845 175.375 176.600 -0.634 0.000 0.893 32 E CA -0.584 55.581 56.400 -0.391 0.000 0.761 32 E CB 2.076 31.438 29.700 -0.565 0.000 1.133 32 E HN 0.130 nan 8.360 nan 0.000 0.409 33 K N 4.174 124.273 120.400 -0.500 0.000 2.334 33 K HA 0.246 4.564 4.320 -0.003 0.000 0.265 33 K C -1.182 175.294 176.600 -0.207 0.000 1.039 33 K CA -0.520 55.546 56.287 -0.367 0.000 0.920 33 K CB 0.331 32.658 32.500 -0.288 0.000 1.160 33 K HN 0.240 nan 8.250 nan 0.000 0.451 34 F N 4.614 124.593 119.950 0.047 0.000 2.456 34 F HA 0.270 4.796 4.527 -0.003 0.000 0.358 34 F C 0.677 176.502 175.800 0.041 0.000 1.095 34 F CA -0.736 57.303 58.000 0.066 0.000 1.216 34 F CB 0.456 39.493 39.000 0.062 0.000 1.125 34 F HN 0.293 nan 8.300 nan 0.000 0.549 35 I N 4.249 124.961 120.570 0.235 0.000 2.352 35 I HA 0.146 4.314 4.170 -0.003 0.000 0.290 35 I C 0.699 176.832 176.117 0.026 0.000 1.036 35 I CA -0.013 61.330 61.300 0.072 0.000 1.336 35 I CB 0.971 38.953 38.000 -0.030 0.000 1.407 35 I HN 0.640 nan 8.210 nan 0.000 0.497 36 K N 3.276 123.679 120.400 0.006 0.000 2.373 36 K HA 0.172 4.491 4.320 -0.003 0.000 0.200 36 K C -0.084 176.488 176.600 -0.046 0.000 1.054 36 K CA 0.043 56.325 56.287 -0.008 0.000 1.065 36 K CB 0.602 33.114 32.500 0.021 0.000 0.886 36 K HN 0.772 nan 8.250 nan 0.000 0.546 37 S N -1.977 113.678 115.700 -0.075 0.000 2.688 37 S HA 0.549 5.018 4.470 -0.003 0.000 0.275 37 S C 0.636 175.157 174.600 -0.131 0.000 1.175 37 S CA -0.553 57.594 58.200 -0.088 0.000 0.818 37 S CB 1.210 64.377 63.200 -0.054 0.000 1.157 37 S HN -0.076 nan 8.310 nan 0.000 0.482 38 A N 0.592 123.344 122.820 -0.114 0.000 1.933 38 A HA -0.009 4.310 4.320 -0.003 0.000 0.218 38 A C 1.789 179.322 177.584 -0.085 0.000 1.175 38 A CA 1.965 53.934 52.037 -0.114 0.000 0.628 38 A CB -1.229 17.728 19.000 -0.071 0.000 0.814 38 A HN 0.852 nan 8.150 nan 0.000 0.444 39 E N 0.591 120.753 120.200 -0.063 0.000 2.070 39 E HA -0.191 4.158 4.350 -0.003 0.000 0.197 39 E C 1.560 178.127 176.600 -0.054 0.000 1.004 39 E CA 1.589 57.959 56.400 -0.049 0.000 0.805 39 E CB -0.290 29.388 29.700 -0.037 0.000 0.744 39 E HN 0.567 nan 8.360 nan 0.000 0.451 40 D N -0.322 120.044 120.400 -0.057 0.000 2.144 40 D HA -0.136 4.502 4.640 -0.003 0.000 0.199 40 D C 1.788 178.053 176.300 -0.059 0.000 0.984 40 D CA 0.592 54.563 54.000 -0.049 0.000 0.834 40 D CB -0.191 40.590 40.800 -0.032 0.000 0.955 40 D HN 0.068 nan 8.370 nan 0.000 0.465 41 L N 1.004 122.172 121.223 -0.092 0.000 2.072 41 L HA -0.084 4.254 4.340 -0.003 0.000 0.205 41 L C 1.312 178.148 176.870 -0.057 0.000 1.079 41 L CA 1.744 56.530 54.840 -0.090 0.000 0.752 41 L CB -0.589 41.366 42.059 -0.174 0.000 0.906 41 L HN -0.137 nan 8.230 nan 0.000 0.436 42 D N -0.252 120.114 120.400 -0.057 0.000 2.221 42 D HA -0.242 4.397 4.640 -0.003 0.000 0.204 42 D C 2.056 178.327 176.300 -0.049 0.000 0.982 42 D CA 1.087 55.063 54.000 -0.041 0.000 0.857 42 D CB 0.013 40.791 40.800 -0.036 0.000 0.934 42 D HN 0.417 nan 8.370 nan 0.000 0.475 43 K N 0.507 120.868 120.400 -0.065 0.000 2.062 43 K HA -0.051 4.267 4.320 -0.003 0.000 0.205 43 K C 2.307 178.826 176.600 -0.136 0.000 1.051 43 K CA 0.386 56.618 56.287 -0.093 0.000 0.941 43 K CB -0.021 32.421 32.500 -0.095 0.000 0.719 43 K HN 0.101 nan 8.250 nan 0.000 0.440 44 L N 0.493 121.643 121.223 -0.122 0.000 2.046 44 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 44 L C 2.638 179.475 176.870 -0.054 0.000 1.077 44 L CA 1.256 56.014 54.840 -0.138 0.000 0.747 44 L CB -0.400 41.623 42.059 -0.061 0.000 0.896 44 L HN 0.140 nan 8.230 nan 0.000 0.432 45 R N 0.147 120.632 120.500 -0.024 0.000 2.082 45 R HA -0.152 4.186 4.340 -0.003 0.000 0.234 45 R C 2.077 178.372 176.300 -0.009 0.000 1.136 45 R CA 1.795 57.895 56.100 0.000 0.000 0.935 45 R CB -0.484 29.819 30.300 0.005 0.000 0.842 45 R HN 0.378 nan 8.270 nan 0.000 0.430 46 N N 0.695 119.377 118.700 -0.030 0.000 2.453 46 N HA -0.117 4.621 4.740 -0.003 0.000 0.183 46 N C 0.662 176.150 175.510 -0.036 0.000 1.041 46 N CA 1.030 54.062 53.050 -0.030 0.000 0.900 46 N CB -0.159 38.307 38.487 -0.036 0.000 0.961 46 N HN 0.204 nan 8.380 nan 0.000 0.443 47 D N -0.246 120.111 120.400 -0.072 0.000 2.355 47 D HA 0.082 4.721 4.640 -0.003 0.000 0.218 47 D C 1.174 177.545 176.300 0.119 0.000 1.004 47 D CA 0.443 54.398 54.000 -0.075 0.000 0.880 47 D CB -0.201 40.335 40.800 -0.440 0.000 0.911 47 D HN 0.305 nan 8.370 nan 0.000 0.528 48 G N 0.359 109.214 108.800 0.092 0.000 2.160 48 G HA2 -0.366 3.593 3.960 -0.003 0.000 0.251 48 G HA3 -0.366 3.593 3.960 -0.003 0.000 0.251 48 G C 0.677 175.664 174.900 0.144 0.000 1.008 48 G CA 0.244 45.400 45.100 0.094 0.000 0.724 48 G HN 0.312 nan 8.290 nan 0.000 0.514 49 Y N -0.436 119.813 120.300 -0.085 0.000 2.519 49 Y HA 0.369 4.918 4.550 -0.003 0.000 0.287 49 Y C 1.652 177.484 175.900 -0.114 0.000 1.128 49 Y CA 0.522 58.554 58.100 -0.113 0.000 1.282 49 Y CB 0.379 38.747 38.460 -0.153 0.000 1.027 49 Y HN 0.366 nan 8.280 nan 0.000 0.551 50 L N -0.437 120.815 121.223 0.048 0.000 2.345 50 L HA 0.285 4.623 4.340 -0.003 0.000 0.274 50 L C 1.196 178.023 176.870 -0.071 0.000 0.999 50 L CA -0.258 54.584 54.840 0.003 0.000 0.849 50 L CB 1.449 43.542 42.059 0.057 0.000 1.220 50 L HN 0.016 nan 8.230 nan 0.000 0.422 51 M N 2.424 121.904 119.600 -0.200 0.000 2.106 51 M HA -0.145 4.333 4.480 -0.003 0.000 0.259 51 M C 0.381 176.364 176.300 -0.528 0.000 1.068 51 M CA 2.360 57.385 55.300 -0.458 0.000 1.100 51 M CB 0.120 32.271 32.600 -0.748 0.000 1.351 51 M HN 0.524 nan 8.290 nan 0.000 0.404 52 F N 0.603 120.562 119.950 0.015 0.000 2.750 52 F HA 0.289 4.815 4.527 -0.002 0.000 0.297 52 F C 0.483 176.299 175.800 0.026 0.000 1.138 52 F CA -0.502 57.507 58.000 0.016 0.000 1.346 52 F CB -0.075 38.932 39.000 0.011 0.000 0.965 52 F HN 0.222 nan 8.300 nan 0.000 0.514 53 Q N -0.447 119.424 119.800 0.119 0.000 2.481 53 Q HA -0.253 4.086 4.340 -0.003 0.000 0.258 53 Q C -0.326 175.748 176.000 0.123 0.000 0.961 53 Q CA 0.908 56.769 55.803 0.097 0.000 1.121 53 Q CB -1.995 26.792 28.738 0.082 0.000 1.503 53 Q HN 0.586 nan 8.270 nan 0.000 0.544 54 Q N -0.362 119.532 119.800 0.156 0.000 2.433 54 Q HA 0.728 5.067 4.340 -0.003 0.000 0.279 54 Q C -0.129 175.995 176.000 0.207 0.000 1.105 54 Q CA -0.660 55.252 55.803 0.182 0.000 0.815 54 Q CB 2.641 31.480 28.738 0.167 0.000 1.403 54 Q HN 0.143 nan 8.270 nan 0.000 0.435 55 V N -1.976 118.110 119.914 0.287 0.000 2.850 55 V HA 0.651 4.769 4.120 -0.003 0.000 0.315 55 V C -2.549 173.790 176.094 0.408 0.000 1.064 55 V CA -2.638 59.882 62.300 0.367 0.000 0.979 55 V CB 0.793 32.906 31.823 0.482 0.000 1.039 55 V HN 0.589 nan 8.190 nan 0.000 0.452 56 P HA 0.173 nan 4.420 nan 0.000 0.265 56 P C -0.613 176.802 177.300 0.191 0.000 1.187 56 P CA 0.294 63.511 63.100 0.195 0.000 0.766 56 P CB 0.172 31.862 31.700 -0.018 0.000 0.820 57 M N 3.507 123.241 119.600 0.222 0.000 2.267 57 M HA 0.311 4.790 4.480 -0.003 0.000 0.289 57 M C -1.964 174.463 176.300 0.212 0.000 1.043 57 M CA -0.787 54.614 55.300 0.169 0.000 0.928 57 M CB 2.071 34.744 32.600 0.122 0.000 1.613 57 M HN -0.034 nan 8.290 nan 0.000 0.450 58 V N 5.034 125.025 119.914 0.128 0.000 2.409 58 V HA 0.353 4.471 4.120 -0.003 0.000 0.291 58 V C -0.143 176.005 176.094 0.089 0.000 1.020 58 V CA -0.685 61.686 62.300 0.118 0.000 0.848 58 V CB 1.835 33.689 31.823 0.052 0.000 0.990 58 V HN 0.736 nan 8.190 nan 0.000 0.430 59 E N 5.518 125.800 120.200 0.137 0.000 2.070 59 E HA 0.446 4.795 4.350 -0.003 0.000 0.282 59 E C -0.700 175.934 176.600 0.057 0.000 1.104 59 E CA 0.034 56.478 56.400 0.073 0.000 0.876 59 E CB 1.527 31.300 29.700 0.123 0.000 1.055 59 E HN 0.515 nan 8.360 nan 0.000 0.401 60 I N 2.874 123.453 120.570 0.015 0.000 2.610 60 I HA 0.060 4.228 4.170 -0.003 0.000 0.289 60 I C -1.210 174.908 176.117 0.002 0.000 1.163 60 I CA -0.506 60.826 61.300 0.052 0.000 1.044 60 I CB 1.409 39.480 38.000 0.119 0.000 1.251 60 I HN 0.352 nan 8.210 nan 0.000 0.424 61 D N 6.138 126.573 120.400 0.058 0.000 2.735 61 D HA -0.188 4.450 4.640 -0.003 0.000 0.235 61 D C 0.968 177.256 176.300 -0.020 0.000 1.175 61 D CA 1.721 55.751 54.000 0.049 0.000 0.683 61 D CB -1.005 39.881 40.800 0.143 0.000 1.008 61 D HN 1.201 nan 8.370 nan 0.000 0.416 62 G N -1.218 107.565 108.800 -0.029 0.000 2.284 62 G HA2 -0.368 3.591 3.960 -0.003 0.000 0.247 62 G HA3 -0.368 3.591 3.960 -0.003 0.000 0.247 62 G C 0.442 175.287 174.900 -0.092 0.000 1.012 62 G CA 0.532 45.601 45.100 -0.053 0.000 0.618 62 G HN 0.458 nan 8.290 nan 0.000 0.521 63 M N 0.312 119.838 119.600 -0.123 0.000 2.314 63 M HA 0.480 4.958 4.480 -0.003 0.000 0.342 63 M C 0.270 176.484 176.300 -0.144 0.000 1.171 63 M CA -0.150 55.056 55.300 -0.157 0.000 1.098 63 M CB 1.462 33.927 32.600 -0.225 0.000 1.559 63 M HN -0.017 nan 8.290 nan 0.000 0.459 64 K N 3.176 123.478 120.400 -0.163 0.000 2.319 64 K HA 0.434 4.752 4.320 -0.003 0.000 0.237 64 K C -1.080 175.450 176.600 -0.116 0.000 1.113 64 K CA -0.154 56.038 56.287 -0.159 0.000 1.072 64 K CB 0.201 32.541 32.500 -0.266 0.000 1.734 64 K HN 0.585 nan 8.250 nan 0.000 0.429 65 L N 2.908 124.079 121.223 -0.087 0.000 2.380 65 L HA 0.280 4.618 4.340 -0.003 0.000 0.273 65 L C 0.286 177.155 176.870 -0.002 0.000 1.138 65 L CA -0.489 54.313 54.840 -0.063 0.000 0.832 65 L CB 0.871 42.878 42.059 -0.086 0.000 1.124 65 L HN 0.221 nan 8.230 nan 0.000 0.454 66 V N 0.276 120.207 119.914 0.029 0.000 3.126 66 V HA 0.615 4.733 4.120 -0.003 0.000 0.314 66 V C -1.130 175.033 176.094 0.114 0.000 1.138 66 V CA -0.816 61.536 62.300 0.087 0.000 1.034 66 V CB 1.886 33.781 31.823 0.120 0.000 1.075 66 V HN 0.818 nan 8.190 nan 0.000 0.442 67 Q N 0.307 120.175 119.800 0.114 0.000 2.698 67 Q HA -0.125 4.213 4.340 -0.003 0.000 0.196 67 Q C 0.825 176.844 176.000 0.032 0.000 1.408 67 Q CA 0.846 56.693 55.803 0.073 0.000 0.519 67 Q CB -1.504 27.286 28.738 0.087 0.000 0.672 67 Q HN 1.197 nan 8.270 nan 0.000 0.319 68 T N 1.862 116.415 114.554 -0.001 0.000 2.699 68 T HA -0.212 4.136 4.350 -0.003 0.000 0.268 68 T C 1.672 176.354 174.700 -0.031 0.000 1.036 68 T CA 1.925 64.007 62.100 -0.031 0.000 1.147 68 T CB 0.017 68.845 68.868 -0.066 0.000 0.862 68 T HN 0.411 nan 8.240 nan 0.000 0.446 69 R N 0.637 121.121 120.500 -0.028 0.000 2.148 69 R HA 0.158 4.497 4.340 -0.003 0.000 0.223 69 R C 2.731 179.040 176.300 0.015 0.000 1.088 69 R CA 0.949 57.034 56.100 -0.026 0.000 0.985 69 R CB -0.276 30.011 30.300 -0.023 0.000 0.880 69 R HN 0.366 nan 8.270 nan 0.000 0.451 70 A N 1.063 123.905 122.820 0.037 0.000 1.930 70 A HA -0.063 4.256 4.320 -0.003 0.000 0.215 70 A C 2.065 179.701 177.584 0.087 0.000 1.176 70 A CA 0.857 52.935 52.037 0.068 0.000 0.632 70 A CB -0.248 18.793 19.000 0.068 0.000 0.819 70 A HN 0.124 nan 8.150 nan 0.000 0.445 71 I N -0.276 120.332 120.570 0.063 0.000 2.179 71 I HA -0.255 3.913 4.170 -0.003 0.000 0.242 71 I C 2.406 178.583 176.117 0.099 0.000 1.088 71 I CA 1.130 62.478 61.300 0.080 0.000 1.357 71 I CB -0.287 37.734 38.000 0.036 0.000 1.051 71 I HN 0.280 nan 8.210 nan 0.000 0.409 72 L N 0.291 121.535 121.223 0.036 0.000 2.017 72 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 72 L C 2.359 179.221 176.870 -0.013 0.000 1.073 72 L CA 1.232 56.076 54.840 0.007 0.000 0.745 72 L CB -0.789 41.236 42.059 -0.057 0.000 0.894 72 L HN 0.300 nan 8.230 nan 0.000 0.432 73 N N -0.384 118.311 118.700 -0.009 0.000 2.061 73 N HA -0.283 4.456 4.740 -0.003 0.000 0.193 73 N C 1.699 177.292 175.510 0.139 0.000 1.030 73 N CA 1.634 54.702 53.050 0.029 0.000 0.856 73 N CB -0.675 37.916 38.487 0.173 0.000 1.023 73 N HN 0.313 nan 8.380 nan 0.000 0.424 74 Y N 1.368 121.701 120.300 0.055 0.000 2.097 74 Y HA -0.106 4.443 4.550 -0.003 0.000 0.282 74 Y C 2.274 178.208 175.900 0.057 0.000 1.152 74 Y CA 1.393 59.526 58.100 0.056 0.000 1.136 74 Y CB -0.576 37.907 38.460 0.038 0.000 0.975 74 Y HN 0.004 nan 8.280 nan 0.000 0.498 75 I N 0.067 120.670 120.570 0.055 0.000 2.208 75 I HA -0.374 3.795 4.170 -0.003 0.000 0.245 75 I C 2.624 178.772 176.117 0.052 0.000 1.097 75 I CA 1.400 62.735 61.300 0.058 0.000 1.363 75 I CB -0.681 37.394 38.000 0.125 0.000 1.051 75 I HN 0.371 nan 8.210 nan 0.000 0.413 76 A N -0.391 122.429 122.820 0.001 0.000 1.930 76 A HA -0.164 4.154 4.320 -0.003 0.000 0.217 76 A C 2.467 180.080 177.584 0.048 0.000 1.175 76 A CA 2.016 54.045 52.037 -0.012 0.000 0.627 76 A CB -0.586 18.296 19.000 -0.196 0.000 0.815 76 A HN 0.375 nan 8.150 nan 0.000 0.443 77 S N -0.594 115.134 115.700 0.047 0.000 2.357 77 S HA -0.117 4.351 4.470 -0.003 0.000 0.221 77 S C 2.007 176.505 174.600 -0.169 0.000 1.031 77 S CA 1.455 59.661 58.200 0.010 0.000 0.982 77 S CB -0.219 62.992 63.200 0.019 0.000 0.853 77 S HN 0.669 nan 8.310 nan 0.000 0.458 78 K N 0.215 120.391 120.400 -0.373 0.000 2.032 78 K HA -0.131 4.187 4.320 -0.003 0.000 0.209 78 K C 0.578 176.818 176.600 -0.601 0.000 1.048 78 K CA 1.439 57.363 56.287 -0.605 0.000 0.927 78 K CB -0.161 31.786 32.500 -0.922 0.000 0.712 78 K HN 0.396 nan 8.250 nan 0.000 0.441 79 Y N 0.696 120.927 120.300 -0.115 0.000 2.625 79 Y HA 0.230 4.778 4.550 -0.003 0.000 0.285 79 Y C -0.479 175.385 175.900 -0.061 0.000 1.168 79 Y CA -0.347 57.707 58.100 -0.077 0.000 1.250 79 Y CB -0.391 38.026 38.460 -0.071 0.000 1.130 79 Y HN 0.191 nan 8.280 nan 0.000 0.526 80 N N 0.304 119.014 118.700 0.016 0.000 2.725 80 N HA -0.224 4.514 4.740 -0.003 0.000 0.251 80 N C -0.187 175.339 175.510 0.027 0.000 1.031 80 N CA 0.465 53.522 53.050 0.012 0.000 0.720 80 N CB -1.330 37.153 38.487 -0.008 0.000 0.930 80 N HN 0.413 nan 8.380 nan 0.000 0.543 81 L N -0.858 120.394 121.223 0.048 0.000 2.857 81 L HA 0.192 4.530 4.340 -0.003 0.000 0.249 81 L C 0.407 177.318 176.870 0.069 0.000 1.172 81 L CA -0.053 54.799 54.840 0.020 0.000 0.980 81 L CB 0.201 42.247 42.059 -0.021 0.000 1.299 81 L HN 0.292 nan 8.230 nan 0.000 0.535 82 Y N 1.147 121.426 120.300 -0.035 0.000 2.696 82 Y HA 0.514 5.063 4.550 -0.003 0.000 0.260 82 Y C 0.910 176.786 175.900 -0.040 0.000 1.165 82 Y CA -0.591 57.491 58.100 -0.030 0.000 1.189 82 Y CB 0.084 38.532 38.460 -0.021 0.000 1.180 82 Y HN 0.158 nan 8.280 nan 0.000 0.538 83 G N 1.440 110.301 108.800 0.101 0.000 2.757 83 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.638 83 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.638 83 G C 0.609 175.497 174.900 -0.020 0.000 1.344 83 G CA -0.105 45.004 45.100 0.016 0.000 0.855 83 G HN 0.377 nan 8.290 nan 0.000 0.537 84 K N -0.621 119.760 120.400 -0.032 0.000 2.348 84 K HA 0.366 4.684 4.320 -0.003 0.000 0.194 84 K C 0.437 177.007 176.600 -0.050 0.000 1.052 84 K CA 1.265 57.530 56.287 -0.038 0.000 1.004 84 K CB 0.430 32.913 32.500 -0.029 0.000 0.873 84 K HN 0.814 nan 8.250 nan 0.000 0.523 85 D N -0.044 120.322 120.400 -0.057 0.000 2.610 85 D HA 0.134 4.772 4.640 -0.003 0.000 0.271 85 D C 0.943 177.190 176.300 -0.088 0.000 1.174 85 D CA -0.877 53.084 54.000 -0.065 0.000 0.949 85 D CB 0.642 41.416 40.800 -0.043 0.000 1.430 85 D HN 0.045 nan 8.370 nan 0.000 0.467 86 I N -2.242 118.276 120.570 -0.087 0.000 2.493 86 I HA -0.103 4.065 4.170 -0.003 0.000 0.254 86 I C 1.535 177.607 176.117 -0.076 0.000 1.160 86 I CA 0.684 61.923 61.300 -0.100 0.000 1.445 86 I CB -0.351 37.600 38.000 -0.082 0.000 1.086 86 I HN 0.176 nan 8.210 nan 0.000 0.433 87 K N 1.187 121.556 120.400 -0.052 0.000 2.148 87 K HA -0.085 4.233 4.320 -0.003 0.000 0.204 87 K C 1.958 178.534 176.600 -0.041 0.000 1.050 87 K CA 1.397 57.663 56.287 -0.034 0.000 0.942 87 K CB -0.135 32.354 32.500 -0.018 0.000 0.724 87 K HN 0.529 nan 8.250 nan 0.000 0.446 88 E N 0.994 121.164 120.200 -0.050 0.000 2.072 88 E HA -0.109 4.240 4.350 -0.003 0.000 0.190 88 E C 1.900 178.457 176.600 -0.073 0.000 0.982 88 E CA 0.770 57.138 56.400 -0.054 0.000 0.803 88 E CB 0.128 29.805 29.700 -0.039 0.000 0.755 88 E HN 0.203 nan 8.360 nan 0.000 0.453 89 K N 0.564 120.900 120.400 -0.105 0.000 2.103 89 K HA -0.151 4.168 4.320 -0.003 0.000 0.207 89 K C 2.144 178.712 176.600 -0.054 0.000 1.048 89 K CA 1.078 57.277 56.287 -0.147 0.000 0.930 89 K CB -0.104 32.186 32.500 -0.351 0.000 0.716 89 K HN 0.027 nan 8.250 nan 0.000 0.444 90 A N 1.502 124.287 122.820 -0.058 0.000 1.873 90 A HA -0.127 4.192 4.320 -0.003 0.000 0.215 90 A C 2.121 179.689 177.584 -0.027 0.000 1.186 90 A CA 1.074 53.098 52.037 -0.021 0.000 0.616 90 A CB -0.606 18.386 19.000 -0.015 0.000 0.823 90 A HN 0.145 nan 8.150 nan 0.000 0.442 91 L N -0.546 120.624 121.223 -0.089 0.000 1.990 91 L HA -0.244 4.094 4.340 -0.003 0.000 0.213 91 L C 2.596 179.135 176.870 -0.552 0.000 1.072 91 L CA 1.748 56.432 54.840 -0.260 0.000 0.755 91 L CB -0.666 41.231 42.059 -0.269 0.000 0.889 91 L HN 0.405 nan 8.230 nan 0.000 0.432 92 I N -0.356 120.020 120.570 -0.323 0.000 2.179 92 I HA -0.324 3.845 4.170 -0.003 0.000 0.242 92 I C 2.258 178.388 176.117 0.021 0.000 1.088 92 I CA 1.308 62.506 61.300 -0.169 0.000 1.357 92 I CB -0.413 37.630 38.000 0.072 0.000 1.051 92 I HN 0.299 nan 8.210 nan 0.000 0.409 93 D N 0.517 120.982 120.400 0.109 0.000 2.092 93 D HA -0.251 4.388 4.640 -0.003 0.000 0.193 93 D C 2.106 178.493 176.300 0.145 0.000 0.994 93 D CA 1.510 55.600 54.000 0.149 0.000 0.828 93 D CB -0.271 40.616 40.800 0.146 0.000 0.963 93 D HN 0.310 nan 8.370 nan 0.000 0.450 94 M N -0.284 119.408 119.600 0.153 0.000 2.108 94 M HA -0.262 4.216 4.480 -0.003 0.000 0.261 94 M C 1.882 178.421 176.300 0.399 0.000 1.066 94 M CA 1.488 56.934 55.300 0.243 0.000 1.107 94 M CB -0.080 32.670 32.600 0.251 0.000 1.356 94 M HN -0.022 nan 8.290 nan 0.000 0.406 95 Y N 0.842 121.257 120.300 0.192 0.000 2.133 95 Y HA -0.142 4.407 4.550 -0.002 0.000 0.287 95 Y C 2.403 178.455 175.900 0.254 0.000 1.134 95 Y CA 1.379 59.675 58.100 0.327 0.000 1.133 95 Y CB -1.443 37.205 38.460 0.314 0.000 0.987 95 Y HN 0.466 nan 8.280 nan 0.000 0.502 96 I N -2.247 118.503 120.570 0.301 0.000 2.676 96 I HA -0.079 4.089 4.170 -0.003 0.000 0.259 96 I C 1.744 177.901 176.117 0.066 0.000 1.194 96 I CA 1.415 62.791 61.300 0.126 0.000 1.473 96 I CB -0.232 37.820 38.000 0.086 0.000 1.096 96 I HN -0.010 nan 8.210 nan 0.000 0.443 97 E N 1.934 122.205 120.200 0.117 0.000 2.112 97 E HA -0.025 4.324 4.350 -0.003 0.000 0.190 97 E C 2.313 178.974 176.600 0.100 0.000 0.979 97 E CA 1.248 57.696 56.400 0.080 0.000 0.814 97 E CB -0.291 29.465 29.700 0.094 0.000 0.762 97 E HN 0.659 nan 8.360 nan 0.000 0.460 98 G N 1.353 110.272 108.800 0.198 0.000 2.418 98 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.217 98 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.217 98 G C 1.756 176.703 174.900 0.078 0.000 1.158 98 G CA 0.546 45.800 45.100 0.256 0.000 0.771 98 G HN 0.196 nan 8.290 nan 0.000 0.545 99 I N 1.457 122.099 120.570 0.120 0.000 2.264 99 I HA -0.197 3.972 4.170 -0.003 0.000 0.248 99 I C 3.229 179.264 176.117 -0.138 0.000 1.111 99 I CA 1.026 62.276 61.300 -0.082 0.000 1.382 99 I CB -0.142 37.769 38.000 -0.148 0.000 1.060 99 I HN 0.245 nan 8.210 nan 0.000 0.418 100 A N 0.183 122.946 122.820 -0.096 0.000 1.969 100 A HA -0.195 4.124 4.320 -0.003 0.000 0.218 100 A C 1.928 179.452 177.584 -0.101 0.000 1.169 100 A CA 1.709 53.685 52.037 -0.102 0.000 0.635 100 A CB -0.446 18.500 19.000 -0.090 0.000 0.810 100 A HN 0.309 nan 8.150 nan 0.000 0.445 101 D N -0.528 119.807 120.400 -0.108 0.000 2.144 101 D HA -0.108 4.530 4.640 -0.003 0.000 0.199 101 D C 1.756 177.966 176.300 -0.150 0.000 0.984 101 D CA 1.098 55.048 54.000 -0.084 0.000 0.834 101 D CB -0.203 40.607 40.800 0.017 0.000 0.955 101 D HN 0.371 nan 8.370 nan 0.000 0.465 102 L N 0.257 121.260 121.223 -0.368 0.000 2.209 102 L HA 0.196 4.534 4.340 -0.003 0.000 0.207 102 L C 2.092 178.885 176.870 -0.128 0.000 1.094 102 L CA 1.324 55.973 54.840 -0.319 0.000 0.790 102 L CB -0.611 41.075 42.059 -0.621 0.000 0.932 102 L HN 0.009 nan 8.230 nan 0.000 0.447 103 G N -0.968 107.765 108.800 -0.112 0.000 2.422 103 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.218 103 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.218 103 G C 1.464 176.354 174.900 -0.017 0.000 1.146 103 G CA 0.861 45.945 45.100 -0.026 0.000 0.769 103 G HN 0.443 nan 8.290 nan 0.000 0.547 104 E N 0.381 120.558 120.200 -0.038 0.000 2.077 104 E HA -0.072 4.277 4.350 -0.003 0.000 0.193 104 E C 2.604 179.203 176.600 -0.002 0.000 0.989 104 E CA 1.047 57.432 56.400 -0.024 0.000 0.800 104 E CB -0.298 29.383 29.700 -0.032 0.000 0.746 104 E HN 0.484 nan 8.360 nan 0.000 0.452 105 M N -0.272 119.329 119.600 0.001 0.000 2.080 105 M HA -0.154 4.324 4.480 -0.003 0.000 0.260 105 M C 2.279 178.597 176.300 0.030 0.000 1.068 105 M CA 1.458 56.771 55.300 0.021 0.000 1.109 105 M CB -0.358 32.258 32.600 0.026 0.000 1.342 105 M HN 0.164 nan 8.290 nan 0.000 0.405 106 I N 0.012 120.597 120.570 0.024 0.000 2.202 106 I HA -0.269 3.899 4.170 -0.003 0.000 0.242 106 I C 2.421 178.552 176.117 0.024 0.000 1.091 106 I CA 0.768 62.085 61.300 0.028 0.000 1.368 106 I CB -0.313 37.716 38.000 0.049 0.000 1.058 106 I HN 0.261 nan 8.210 nan 0.000 0.410 107 L N 0.802 122.039 121.223 0.023 0.000 2.043 107 L HA -0.210 4.128 4.340 -0.003 0.000 0.212 107 L C 2.171 179.137 176.870 0.160 0.000 1.075 107 L CA 1.990 56.861 54.840 0.052 0.000 0.752 107 L CB -0.623 41.447 42.059 0.019 0.000 0.891 107 L HN 0.175 nan 8.230 nan 0.000 0.432 108 L N -2.009 119.290 121.223 0.126 0.000 2.270 108 L HA -0.088 4.250 4.340 -0.003 0.000 0.210 108 L C 2.332 179.323 176.870 0.201 0.000 1.104 108 L CA 0.112 55.061 54.840 0.183 0.000 0.804 108 L CB -0.521 41.589 42.059 0.085 0.000 0.937 108 L HN 0.276 nan 8.230 nan 0.000 0.450 109 L N 1.876 123.165 121.223 0.111 0.000 2.010 109 L HA -0.191 4.147 4.340 -0.003 0.000 0.219 109 L C -0.419 176.472 176.870 0.035 0.000 1.077 109 L CA 2.439 57.317 54.840 0.064 0.000 0.773 109 L CB -1.510 40.568 42.059 0.031 0.000 0.892 109 L HN 0.152 nan 8.230 nan 0.000 0.436 110 P HA -0.133 nan 4.420 nan 0.000 0.222 110 P C 1.309 178.463 177.300 -0.242 0.000 1.153 110 P CA 1.296 64.287 63.100 -0.181 0.000 0.798 110 P CB -0.243 31.258 31.700 -0.331 0.000 0.796 111 F N -0.344 119.635 119.950 0.047 0.000 2.769 111 F HA 0.144 4.670 4.527 -0.003 0.000 0.304 111 F C 1.300 177.152 175.800 0.087 0.000 1.158 111 F CA 0.341 58.393 58.000 0.087 0.000 1.398 111 F CB -0.579 38.533 39.000 0.186 0.000 1.094 111 F HN -0.193 nan 8.300 nan 0.000 0.553 112 T N -0.128 114.520 114.554 0.157 0.000 2.928 112 T HA 0.233 4.581 4.350 -0.003 0.000 0.284 112 T C -0.029 174.711 174.700 0.067 0.000 1.008 112 T CA -0.537 61.631 62.100 0.114 0.000 1.057 112 T CB 0.944 69.863 68.868 0.084 0.000 1.018 112 T HN 0.016 nan 8.240 nan 0.000 0.493 113 Q N 3.082 122.919 119.800 0.062 0.000 2.286 113 Q HA 0.075 4.413 4.340 -0.003 0.000 0.290 113 Q C -1.548 174.466 176.000 0.023 0.000 1.049 113 Q CA -1.045 54.782 55.803 0.040 0.000 0.923 113 Q CB 0.709 29.471 28.738 0.039 0.000 1.183 113 Q HN 0.331 nan 8.270 nan 0.000 0.383 114 P HA -0.284 nan 4.420 nan 0.000 0.218 114 P C 0.592 177.895 177.300 0.006 0.000 1.150 114 P CA 1.431 64.533 63.100 0.003 0.000 0.841 114 P CB 0.181 31.881 31.700 -0.001 0.000 0.784 115 E N -0.587 119.619 120.200 0.011 0.000 2.489 115 E HA -0.075 4.274 4.350 -0.003 0.000 0.193 115 E C 1.260 177.868 176.600 0.014 0.000 1.057 115 E CA 0.700 57.107 56.400 0.011 0.000 0.866 115 E CB -0.371 29.335 29.700 0.011 0.000 0.916 115 E HN 0.343 nan 8.360 nan 0.000 0.500 116 E N 0.712 120.923 120.200 0.018 0.000 2.307 116 E HA -0.002 4.346 4.350 -0.003 0.000 0.195 116 E C 1.843 178.455 176.600 0.019 0.000 0.975 116 E CA 0.024 56.437 56.400 0.021 0.000 0.878 116 E CB 0.170 29.888 29.700 0.030 0.000 0.845 116 E HN 0.259 nan 8.360 nan 0.000 0.488 117 Q N 1.086 120.895 119.800 0.016 0.000 2.077 117 Q HA -0.220 4.118 4.340 -0.003 0.000 0.206 117 Q C 1.612 177.618 176.000 0.010 0.000 0.989 117 Q CA 1.873 57.683 55.803 0.012 0.000 0.853 117 Q CB 0.030 28.770 28.738 0.003 0.000 0.907 117 Q HN 0.151 nan 8.270 nan 0.000 0.418 118 D N -0.322 120.083 120.400 0.008 0.000 2.106 118 D HA -0.198 4.440 4.640 -0.003 0.000 0.191 118 D C 1.681 177.986 176.300 0.008 0.000 0.997 118 D CA 1.648 55.652 54.000 0.007 0.000 0.834 118 D CB -0.345 40.459 40.800 0.006 0.000 0.956 118 D HN 0.345 nan 8.370 nan 0.000 0.448 119 A N 0.838 123.664 122.820 0.010 0.000 1.898 119 A HA -0.165 4.154 4.320 -0.003 0.000 0.216 119 A C 2.038 179.630 177.584 0.013 0.000 1.181 119 A CA 1.235 53.278 52.037 0.010 0.000 0.620 119 A CB -0.228 18.779 19.000 0.011 0.000 0.819 119 A HN 0.044 nan 8.150 nan 0.000 0.442 120 K N -0.574 119.836 120.400 0.017 0.000 2.032 120 K HA -0.153 4.166 4.320 -0.003 0.000 0.209 120 K C 1.954 178.565 176.600 0.018 0.000 1.048 120 K CA 1.416 57.716 56.287 0.021 0.000 0.927 120 K CB -0.816 31.700 32.500 0.026 0.000 0.712 120 K HN 0.444 nan 8.250 nan 0.000 0.441 121 L N 1.388 122.619 121.223 0.014 0.000 1.989 121 L HA -0.159 4.180 4.340 -0.003 0.000 0.211 121 L C 2.283 179.157 176.870 0.008 0.000 1.071 121 L CA 2.189 57.036 54.840 0.011 0.000 0.749 121 L CB -0.916 41.148 42.059 0.009 0.000 0.890 121 L HN 0.177 nan 8.230 nan 0.000 0.431 122 A N -0.891 121.933 122.820 0.007 0.000 1.978 122 A HA -0.194 4.124 4.320 -0.003 0.000 0.220 122 A C 2.216 179.803 177.584 0.004 0.000 1.170 122 A CA 1.903 53.942 52.037 0.004 0.000 0.636 122 A CB -0.939 18.064 19.000 0.004 0.000 0.810 122 A HN 0.492 nan 8.150 nan 0.000 0.448 123 L N -0.130 121.099 121.223 0.009 0.000 2.072 123 L HA -0.023 4.316 4.340 -0.003 0.000 0.205 123 L C 2.217 179.099 176.870 0.019 0.000 1.079 123 L CA 1.439 56.288 54.840 0.014 0.000 0.752 123 L CB -0.631 41.441 42.059 0.021 0.000 0.906 123 L HN 0.439 nan 8.230 nan 0.000 0.436 124 I N -0.827 119.754 120.570 0.019 0.000 2.163 124 I HA -0.378 3.791 4.170 -0.003 0.000 0.243 124 I C 2.509 178.616 176.117 -0.017 0.000 1.085 124 I CA 1.395 62.704 61.300 0.015 0.000 1.347 124 I CB -0.242 37.764 38.000 0.011 0.000 1.044 124 I HN 0.394 nan 8.210 nan 0.000 0.408 125 Q N 0.141 119.928 119.800 -0.023 0.000 2.084 125 Q HA -0.264 4.075 4.340 -0.003 0.000 0.202 125 Q C 2.184 178.157 176.000 -0.044 0.000 0.978 125 Q CA 1.679 57.457 55.803 -0.042 0.000 0.844 125 Q CB -0.148 28.578 28.738 -0.020 0.000 0.898 125 Q HN 0.493 nan 8.270 nan 0.000 0.426 126 E N 0.434 120.620 120.200 -0.023 0.000 2.017 126 E HA -0.178 4.171 4.350 -0.003 0.000 0.193 126 E C 1.945 178.524 176.600 -0.036 0.000 0.997 126 E CA 0.865 57.252 56.400 -0.022 0.000 0.804 126 E CB 0.214 29.906 29.700 -0.014 0.000 0.757 126 E HN 0.110 nan 8.360 nan 0.000 0.448 127 K N -0.014 120.373 120.400 -0.021 0.000 2.147 127 K HA -0.089 4.229 4.320 -0.003 0.000 0.205 127 K C 2.187 178.778 176.600 -0.016 0.000 1.049 127 K CA 1.174 57.445 56.287 -0.027 0.000 0.936 127 K CB -0.442 32.111 32.500 0.090 0.000 0.722 127 K HN 0.168 nan 8.250 nan 0.000 0.446 128 T N 1.601 116.125 114.554 -0.050 0.000 2.674 128 T HA -0.114 4.234 4.350 -0.003 0.000 0.265 128 T C 1.916 176.435 174.700 -0.302 0.000 1.039 128 T CA 1.384 63.320 62.100 -0.273 0.000 1.150 128 T CB -0.026 68.539 68.868 -0.504 0.000 0.864 128 T HN 0.266 nan 8.240 nan 0.000 0.427 129 K N 0.788 121.102 120.400 -0.145 0.000 2.097 129 K HA 0.029 4.347 4.320 -0.003 0.000 0.205 129 K C 1.977 178.640 176.600 0.105 0.000 1.050 129 K CA 0.991 57.311 56.287 0.055 0.000 0.938 129 K CB 0.003 32.548 32.500 0.077 0.000 0.718 129 K HN 0.202 nan 8.250 nan 0.000 0.442 130 N N -0.213 118.487 118.700 0.000 0.000 2.356 130 N HA -0.014 4.725 4.740 -0.003 0.000 0.178 130 N C 1.415 176.868 175.510 -0.095 0.000 1.075 130 N CA 0.510 53.549 53.050 -0.018 0.000 0.889 130 N CB 0.730 39.195 38.487 -0.036 0.000 0.999 130 N HN 0.187 nan 8.380 nan 0.000 0.464 131 R N -1.063 119.325 120.500 -0.186 0.000 2.493 131 R HA 0.127 4.465 4.340 -0.003 0.000 0.177 131 R C 1.064 177.111 176.300 -0.421 0.000 0.861 131 R CA 0.138 56.011 56.100 -0.379 0.000 1.083 131 R CB 0.014 29.944 30.300 -0.617 0.000 1.328 131 R HN -0.083 nan 8.270 nan 0.000 0.615 132 Y N -0.295 119.966 120.300 -0.064 0.000 2.230 132 Y HA 0.126 4.674 4.550 -0.002 0.000 0.294 132 Y C 1.922 177.870 175.900 0.079 0.000 1.120 132 Y CA 0.705 58.804 58.100 -0.002 0.000 1.129 132 Y CB -0.405 38.178 38.460 0.205 0.000 1.040 132 Y HN -0.043 nan 8.280 nan 0.000 0.519 133 F N 0.348 120.218 119.950 -0.133 0.000 2.126 133 F HA -0.106 4.420 4.527 -0.003 0.000 0.299 133 F C -0.524 174.921 175.800 -0.593 0.000 1.096 133 F CA 0.681 58.343 58.000 -0.562 0.000 1.255 133 F CB -2.337 35.894 39.000 -1.282 0.000 0.997 133 F HN 0.066 nan 8.300 nan 0.000 0.479 134 P HA -0.171 nan 4.420 nan 0.000 0.215 134 P C 1.662 178.911 177.300 -0.085 0.000 1.153 134 P CA 2.377 65.523 63.100 0.077 0.000 0.853 134 P CB -0.222 31.532 31.700 0.091 0.000 0.788 135 A N -1.103 121.557 122.820 -0.267 0.000 1.883 135 A HA -0.204 4.114 4.320 -0.003 0.000 0.217 135 A C 1.868 179.124 177.584 -0.547 0.000 1.186 135 A CA 1.791 53.539 52.037 -0.481 0.000 0.624 135 A CB -1.813 16.750 19.000 -0.728 0.000 0.822 135 A HN 0.130 nan 8.150 nan 0.000 0.444 136 F N -0.620 119.241 119.950 -0.148 0.000 2.416 136 F HA 0.098 4.624 4.527 -0.003 0.000 0.296 136 F C 2.174 177.889 175.800 -0.141 0.000 1.099 136 F CA 0.995 58.879 58.000 -0.193 0.000 1.427 136 F CB -0.525 38.362 39.000 -0.189 0.000 1.079 136 F HN 0.240 nan 8.300 nan 0.000 0.536 137 E N 1.220 121.440 120.200 0.033 0.000 2.058 137 E HA -0.205 4.144 4.350 -0.003 0.000 0.194 137 E C 2.197 178.819 176.600 0.037 0.000 0.997 137 E CA 1.434 57.888 56.400 0.090 0.000 0.801 137 E CB -0.159 29.711 29.700 0.283 0.000 0.746 137 E HN 0.196 nan 8.360 nan 0.000 0.450 138 K N -0.303 120.086 120.400 -0.018 0.000 2.032 138 K HA -0.150 4.169 4.320 -0.003 0.000 0.209 138 K C 2.047 178.588 176.600 -0.098 0.000 1.048 138 K CA 1.541 57.794 56.287 -0.056 0.000 0.927 138 K CB -0.215 32.228 32.500 -0.096 0.000 0.712 138 K HN 0.071 nan 8.250 nan 0.000 0.441 139 V N 1.712 121.536 119.914 -0.151 0.000 2.255 139 V HA -0.279 3.839 4.120 -0.003 0.000 0.247 139 V C 2.334 178.228 176.094 -0.333 0.000 1.051 139 V CA 1.716 63.879 62.300 -0.227 0.000 1.018 139 V CB -0.351 31.338 31.823 -0.222 0.000 0.641 139 V HN 0.304 nan 8.190 nan 0.000 0.445 140 L N -0.593 120.560 121.223 -0.117 0.000 2.056 140 L HA -0.178 4.160 4.340 -0.003 0.000 0.207 140 L C 2.599 179.538 176.870 0.116 0.000 1.078 140 L CA 1.703 56.581 54.840 0.064 0.000 0.749 140 L CB -0.612 41.517 42.059 0.115 0.000 0.901 140 L HN 0.260 nan 8.230 nan 0.000 0.433 141 K N 0.054 120.481 120.400 0.045 0.000 2.026 141 K HA -0.206 4.112 4.320 -0.003 0.000 0.208 141 K C 2.445 179.079 176.600 0.058 0.000 1.048 141 K CA 1.796 58.115 56.287 0.054 0.000 0.929 141 K CB -0.073 32.446 32.500 0.031 0.000 0.713 141 K HN 0.389 nan 8.250 nan 0.000 0.439 142 S N 1.030 116.730 115.700 -0.000 0.000 2.353 142 S HA -0.211 4.257 4.470 -0.003 0.000 0.222 142 S C 1.958 176.615 174.600 0.095 0.000 1.035 142 S CA 1.748 59.952 58.200 0.007 0.000 1.025 142 S CB -0.763 62.407 63.200 -0.050 0.000 0.902 142 S HN 0.602 nan 8.310 nan 0.000 0.440 143 H N 0.272 119.371 119.070 0.048 0.000 2.553 143 H HA 0.431 4.985 4.556 -0.003 0.000 0.265 143 H C 1.541 176.894 175.328 0.042 0.000 0.964 143 H CA -0.432 55.646 56.048 0.050 0.000 1.156 143 H CB -1.208 28.595 29.762 0.069 0.000 1.411 143 H HN 0.612 nan 8.280 nan 0.000 0.558 144 G N 0.585 109.603 108.800 0.364 0.000 2.269 144 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.277 144 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.277 144 G C -0.071 174.847 174.900 0.030 0.000 1.008 144 G CA 0.739 45.933 45.100 0.157 0.000 0.774 144 G HN 0.624 nan 8.290 nan 0.000 0.511 145 Q N -1.192 118.527 119.800 -0.135 0.000 2.195 145 Q HA 0.468 4.806 4.340 -0.003 0.000 0.250 145 Q C 0.387 176.291 176.000 -0.161 0.000 0.988 145 Q CA -0.819 54.787 55.803 -0.329 0.000 0.911 145 Q CB 0.862 29.163 28.738 -0.728 0.000 1.258 145 Q HN 0.100 nan 8.270 nan 0.000 0.475 146 D N -0.540 119.765 120.400 -0.158 0.000 2.348 146 D HA 0.040 4.679 4.640 -0.003 0.000 0.211 146 D C -0.615 175.347 176.300 -0.563 0.000 0.998 146 D CA 0.976 54.786 54.000 -0.317 0.000 0.873 146 D CB 0.328 40.888 40.800 -0.399 0.000 0.925 146 D HN 0.275 nan 8.370 nan 0.000 0.524 147 Y N -0.688 119.623 120.300 0.018 0.000 2.570 147 Y HA 0.304 4.853 4.550 -0.002 0.000 0.345 147 Y C 1.186 177.208 175.900 0.204 0.000 1.014 147 Y CA -0.864 57.279 58.100 0.070 0.000 1.063 147 Y CB 1.496 39.975 38.460 0.032 0.000 1.272 147 Y HN -0.367 nan 8.280 nan 0.000 0.477 148 L N 0.654 122.100 121.223 0.371 0.000 2.046 148 L HA -0.031 4.308 4.340 -0.003 0.000 0.208 148 L C -0.266 176.890 176.870 0.477 0.000 1.077 148 L CA 1.113 56.203 54.840 0.417 0.000 0.747 148 L CB -0.058 42.221 42.059 0.368 0.000 0.896 148 L HN 0.310 nan 8.230 nan 0.000 0.432 149 V N -0.729 119.372 119.914 0.311 0.000 2.525 149 V HA 0.524 4.642 4.120 -0.003 0.000 0.299 149 V C 0.530 176.709 176.094 0.141 0.000 1.034 149 V CA -0.223 62.192 62.300 0.191 0.000 0.863 149 V CB 1.121 32.955 31.823 0.017 0.000 0.999 149 V HN 0.408 nan 8.190 nan 0.000 0.423 150 G N 4.631 113.514 108.800 0.139 0.000 2.176 150 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.252 150 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.252 150 G C 0.500 175.423 174.900 0.039 0.000 1.024 150 G CA 0.518 45.658 45.100 0.067 0.000 0.755 150 G HN 1.355 nan 8.290 nan 0.000 0.507 151 N N -1.128 117.607 118.700 0.057 0.000 2.721 151 N HA -0.196 4.542 4.740 -0.003 0.000 0.249 151 N C -0.019 175.523 175.510 0.053 0.000 1.072 151 N CA 2.350 55.437 53.050 0.063 0.000 0.710 151 N CB -0.744 37.743 38.487 0.001 0.000 0.993 151 N HN 1.193 nan 8.380 nan 0.000 0.547 152 K N -0.198 120.161 120.400 -0.067 0.000 2.572 152 K HA 0.300 4.619 4.320 -0.003 0.000 0.263 152 K C -1.157 175.080 176.600 -0.605 0.000 0.932 152 K CA -0.836 55.223 56.287 -0.380 0.000 0.838 152 K CB 0.748 33.143 32.500 -0.175 0.000 1.366 152 K HN 0.039 nan 8.250 nan 0.000 0.425 153 L N 3.547 124.192 121.223 -0.963 0.000 2.584 153 L HA 0.160 4.498 4.340 -0.003 0.000 0.272 153 L C -0.403 176.340 176.870 -0.211 0.000 1.195 153 L CA 1.071 55.563 54.840 -0.580 0.000 0.920 153 L CB 0.334 42.142 42.059 -0.419 0.000 1.173 153 L HN 0.699 nan 8.230 nan 0.000 0.489 154 S N 4.399 120.048 115.700 -0.085 0.000 2.751 154 S HA 0.554 5.022 4.470 -0.003 0.000 0.310 154 S C 0.966 175.514 174.600 -0.087 0.000 1.128 154 S CA -0.365 57.803 58.200 -0.052 0.000 0.931 154 S CB 1.248 64.445 63.200 -0.004 0.000 1.177 154 S HN 0.768 nan 8.310 nan 0.000 0.530 155 R N 0.053 120.478 120.500 -0.124 0.000 2.152 155 R HA -0.004 4.335 4.340 -0.003 0.000 0.232 155 R C 1.989 178.104 176.300 -0.309 0.000 1.117 155 R CA 1.399 57.316 56.100 -0.305 0.000 0.981 155 R CB -1.182 28.970 30.300 -0.246 0.000 0.870 155 R HN 0.636 nan 8.270 nan 0.000 0.451 156 A N 2.222 125.000 122.820 -0.070 0.000 1.908 156 A HA -0.199 4.119 4.320 -0.003 0.000 0.218 156 A C 1.672 179.223 177.584 -0.055 0.000 1.181 156 A CA 1.809 53.853 52.037 0.013 0.000 0.627 156 A CB -0.460 18.602 19.000 0.104 0.000 0.818 156 A HN 0.411 nan 8.150 nan 0.000 0.445 157 D N 0.171 120.555 120.400 -0.027 0.000 2.097 157 D HA -0.145 4.494 4.640 -0.003 0.000 0.195 157 D C 1.982 178.227 176.300 -0.092 0.000 0.989 157 D CA 1.327 55.321 54.000 -0.009 0.000 0.827 157 D CB -0.320 40.557 40.800 0.128 0.000 0.966 157 D HN 0.339 nan 8.370 nan 0.000 0.456 158 I N 1.580 122.054 120.570 -0.160 0.000 2.099 158 I HA -0.236 3.932 4.170 -0.003 0.000 0.239 158 I C 2.386 178.321 176.117 -0.303 0.000 1.066 158 I CA 1.476 62.654 61.300 -0.205 0.000 1.324 158 I CB -1.574 36.264 38.000 -0.270 0.000 1.037 158 I HN 0.133 nan 8.210 nan 0.000 0.401 159 H N 0.146 119.104 119.070 -0.186 0.000 2.387 159 H HA -0.109 4.445 4.556 -0.003 0.000 0.299 159 H C 2.172 177.304 175.328 -0.327 0.000 1.090 159 H CA 1.057 56.949 56.048 -0.259 0.000 1.332 159 H CB -0.479 29.173 29.762 -0.183 0.000 1.386 159 H HN 0.182 nan 8.280 nan 0.000 0.516 160 L N 0.625 121.721 121.223 -0.212 0.000 2.027 160 L HA -0.098 4.241 4.340 -0.003 0.000 0.206 160 L C 2.394 179.075 176.870 -0.315 0.000 1.074 160 L CA 1.102 55.746 54.840 -0.326 0.000 0.745 160 L CB -0.738 41.069 42.059 -0.420 0.000 0.898 160 L HN -0.029 nan 8.230 nan 0.000 0.433 161 V N -0.248 119.499 119.914 -0.279 0.000 2.358 161 V HA -0.266 3.852 4.120 -0.003 0.000 0.246 161 V C 2.558 178.448 176.094 -0.340 0.000 1.047 161 V CA 1.736 63.900 62.300 -0.227 0.000 1.035 161 V CB -0.619 31.168 31.823 -0.060 0.000 0.658 161 V HN 0.582 nan 8.190 nan 0.000 0.452 162 E N 0.125 119.848 120.200 -0.795 0.000 2.086 162 E HA -0.324 4.025 4.350 -0.003 0.000 0.200 162 E C 2.183 178.227 176.600 -0.927 0.000 1.012 162 E CA 2.206 57.807 56.400 -1.332 0.000 0.812 162 E CB -0.188 28.532 29.700 -1.632 0.000 0.743 162 E HN 0.489 nan 8.360 nan 0.000 0.453 163 L N 0.781 121.665 121.223 -0.564 0.000 2.093 163 L HA -0.108 4.230 4.340 -0.003 0.000 0.208 163 L C 2.196 178.960 176.870 -0.177 0.000 1.085 163 L CA 1.302 55.951 54.840 -0.318 0.000 0.755 163 L CB -0.266 41.707 42.059 -0.144 0.000 0.904 163 L HN 0.196 nan 8.230 nan 0.000 0.435 164 L N -1.567 119.543 121.223 -0.189 0.000 2.079 164 L HA -0.250 4.088 4.340 -0.003 0.000 0.210 164 L C 2.447 179.235 176.870 -0.137 0.000 1.081 164 L CA 1.429 56.194 54.840 -0.124 0.000 0.752 164 L CB -0.844 41.061 42.059 -0.258 0.000 0.896 164 L HN 0.286 nan 8.230 nan 0.000 0.433 165 Y N -1.233 118.956 120.300 -0.185 0.000 2.242 165 Y HA -0.233 4.315 4.550 -0.002 0.000 0.291 165 Y C 2.433 178.345 175.900 0.019 0.000 1.137 165 Y CA 1.373 59.419 58.100 -0.090 0.000 1.181 165 Y CB -0.384 38.027 38.460 -0.082 0.000 0.989 165 Y HN 0.082 nan 8.280 nan 0.000 0.527 166 Y N -1.858 118.555 120.300 0.189 0.000 2.286 166 Y HA -0.121 4.427 4.550 -0.003 0.000 0.293 166 Y C 2.436 178.393 175.900 0.094 0.000 1.124 166 Y CA 0.137 58.314 58.100 0.128 0.000 1.178 166 Y CB -1.319 37.192 38.460 0.085 0.000 1.010 166 Y HN -0.125 nan 8.280 nan 0.000 0.536 167 V N 0.424 120.465 119.914 0.212 0.000 2.295 167 V HA -0.299 3.820 4.120 -0.003 0.000 0.246 167 V C 2.379 178.548 176.094 0.124 0.000 1.049 167 V CA 2.185 64.573 62.300 0.145 0.000 1.024 167 V CB -0.606 31.322 31.823 0.176 0.000 0.648 167 V HN 0.407 nan 8.190 nan 0.000 0.447 168 E N 0.355 120.626 120.200 0.119 0.000 2.049 168 E HA -0.311 4.037 4.350 -0.003 0.000 0.198 168 E C 2.177 178.843 176.600 0.111 0.000 1.007 168 E CA 2.026 58.484 56.400 0.096 0.000 0.809 168 E CB -0.159 29.573 29.700 0.053 0.000 0.749 168 E HN 0.722 nan 8.360 nan 0.000 0.450 169 E N -0.160 120.131 120.200 0.152 0.000 2.097 169 E HA -0.228 4.120 4.350 -0.003 0.000 0.196 169 E C 2.156 178.814 176.600 0.098 0.000 1.000 169 E CA 1.249 57.732 56.400 0.139 0.000 0.804 169 E CB -0.051 29.758 29.700 0.181 0.000 0.740 169 E HN 0.209 nan 8.360 nan 0.000 0.454 170 L N 0.385 121.667 121.223 0.099 0.000 2.027 170 L HA -0.046 4.292 4.340 -0.003 0.000 0.206 170 L C 0.613 177.513 176.870 0.050 0.000 1.074 170 L CA 1.389 56.268 54.840 0.065 0.000 0.745 170 L CB 0.117 42.213 42.059 0.062 0.000 0.898 170 L HN 0.029 nan 8.230 nan 0.000 0.433 171 D N -2.501 117.932 120.400 0.055 0.000 2.300 171 D HA 0.056 4.694 4.640 -0.003 0.000 0.218 171 D C 0.733 177.068 176.300 0.058 0.000 1.326 171 D CA 0.550 54.577 54.000 0.044 0.000 0.942 171 D CB 0.909 41.724 40.800 0.026 0.000 1.495 171 D HN 0.036 nan 8.370 nan 0.000 0.545 172 S N 1.251 116.986 115.700 0.059 0.000 2.469 172 S HA -0.166 4.302 4.470 -0.003 0.000 0.238 172 S C 1.784 176.428 174.600 0.073 0.000 0.998 172 S CA 1.378 59.617 58.200 0.064 0.000 0.957 172 S CB -0.154 63.078 63.200 0.053 0.000 0.764 172 S HN 0.375 nan 8.310 nan 0.000 0.514 173 S N 1.790 117.529 115.700 0.065 0.000 2.461 173 S HA 0.162 4.630 4.470 -0.003 0.000 0.228 173 S C 1.768 176.435 174.600 0.110 0.000 1.005 173 S CA 0.312 58.555 58.200 0.072 0.000 0.942 173 S CB -0.823 62.407 63.200 0.049 0.000 0.776 173 S HN 0.544 nan 8.310 nan 0.000 0.514 174 L N 0.490 121.778 121.223 0.109 0.000 2.187 174 L HA 0.056 4.394 4.340 -0.003 0.000 0.213 174 L C 2.399 179.479 176.870 0.350 0.000 1.100 174 L CA 1.298 56.210 54.840 0.119 0.000 0.765 174 L CB -0.410 41.621 42.059 -0.046 0.000 0.904 174 L HN 0.393 nan 8.230 nan 0.000 0.437 175 I N -0.600 120.230 120.570 0.433 0.000 3.793 175 I HA -0.145 4.024 4.170 -0.003 0.000 0.315 175 I C 2.341 178.708 176.117 0.417 0.000 1.275 175 I CA 0.350 62.010 61.300 0.600 0.000 1.214 175 I CB 0.123 38.333 38.000 0.351 0.000 1.018 175 I HN 0.273 nan 8.210 nan 0.000 0.439 176 S N 0.510 116.360 115.700 0.250 0.000 2.374 176 S HA -0.227 4.242 4.470 -0.003 0.000 0.227 176 S C 1.768 176.377 174.600 0.016 0.000 1.037 176 S CA 1.673 59.936 58.200 0.104 0.000 1.024 176 S CB -0.911 62.324 63.200 0.059 0.000 0.861 176 S HN 0.589 nan 8.310 nan 0.000 0.456 177 S N 0.086 115.721 115.700 -0.108 0.000 2.660 177 S HA 0.394 4.863 4.470 -0.003 0.000 0.227 177 S C -0.330 173.876 174.600 -0.656 0.000 0.948 177 S CA -0.787 57.177 58.200 -0.392 0.000 0.948 177 S CB -0.751 62.153 63.200 -0.494 0.000 0.779 177 S HN 0.420 nan 8.310 nan 0.000 0.487 178 F N 2.053 122.036 119.950 0.055 0.000 2.531 178 F HA 0.422 4.949 4.527 -0.001 0.000 0.333 178 F C -1.830 173.955 175.800 -0.025 0.000 1.292 178 F CA -2.438 55.575 58.000 0.020 0.000 1.184 178 F CB 1.289 40.306 39.000 0.029 0.000 1.426 178 F HN -0.004 nan 8.300 nan 0.000 0.559 179 P HA -0.188 nan 4.420 nan 0.000 0.215 179 P C 1.629 178.943 177.300 0.024 0.000 1.153 179 P CA 1.546 64.664 63.100 0.031 0.000 0.853 179 P CB 0.481 32.184 31.700 0.006 0.000 0.788 180 L N -1.536 119.711 121.223 0.039 0.000 2.217 180 L HA -0.073 4.265 4.340 -0.003 0.000 0.211 180 L C 2.818 179.676 176.870 -0.020 0.000 1.107 180 L CA 0.827 55.676 54.840 0.015 0.000 0.783 180 L CB -0.841 41.240 42.059 0.037 0.000 0.919 180 L HN -0.112 nan 8.230 nan 0.000 0.442 181 L N -0.387 120.822 121.223 -0.024 0.000 2.072 181 L HA -0.177 4.161 4.340 -0.003 0.000 0.205 181 L C 2.638 179.430 176.870 -0.130 0.000 1.079 181 L CA 1.327 56.084 54.840 -0.139 0.000 0.752 181 L CB -0.402 41.485 42.059 -0.286 0.000 0.906 181 L HN 0.216 nan 8.230 nan 0.000 0.436 182 K N 0.168 120.532 120.400 -0.061 0.000 2.032 182 K HA -0.191 4.128 4.320 -0.003 0.000 0.209 182 K C 2.223 178.786 176.600 -0.061 0.000 1.048 182 K CA 1.540 57.794 56.287 -0.056 0.000 0.927 182 K CB -0.304 32.187 32.500 -0.015 0.000 0.712 182 K HN 0.274 nan 8.250 nan 0.000 0.441 183 A N 1.453 124.244 122.820 -0.048 0.000 1.883 183 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 183 A C 2.136 179.676 177.584 -0.074 0.000 1.186 183 A CA 1.387 53.393 52.037 -0.051 0.000 0.624 183 A CB -0.634 18.339 19.000 -0.044 0.000 0.822 183 A HN 0.262 nan 8.150 nan 0.000 0.444 184 L N -0.104 121.065 121.223 -0.091 0.000 2.046 184 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 184 L C 2.343 179.163 176.870 -0.083 0.000 1.077 184 L CA 2.637 57.411 54.840 -0.110 0.000 0.747 184 L CB -0.477 41.515 42.059 -0.113 0.000 0.896 184 L HN 0.481 nan 8.230 nan 0.000 0.432 185 K N -1.415 118.928 120.400 -0.095 0.000 2.032 185 K HA -0.190 4.128 4.320 -0.003 0.000 0.209 185 K C 1.882 178.478 176.600 -0.007 0.000 1.048 185 K CA 2.107 58.345 56.287 -0.082 0.000 0.927 185 K CB -0.251 32.142 32.500 -0.178 0.000 0.712 185 K HN 0.406 nan 8.250 nan 0.000 0.441 186 T N 0.499 115.040 114.554 -0.020 0.000 2.708 186 T HA -0.158 4.191 4.350 -0.003 0.000 0.266 186 T C 1.843 176.560 174.700 0.027 0.000 1.037 186 T CA 1.579 63.687 62.100 0.013 0.000 1.146 186 T CB -0.256 68.609 68.868 -0.004 0.000 0.865 186 T HN 0.328 nan 8.240 nan 0.000 0.435 187 R N 0.512 121.007 120.500 -0.007 0.000 2.094 187 R HA -0.099 4.239 4.340 -0.003 0.000 0.239 187 R C 2.262 178.593 176.300 0.050 0.000 1.137 187 R CA 1.544 57.638 56.100 -0.010 0.000 0.943 187 R CB -0.377 29.860 30.300 -0.105 0.000 0.850 187 R HN 0.257 nan 8.270 nan 0.000 0.433 188 I N 0.523 121.133 120.570 0.066 0.000 2.252 188 I HA -0.179 3.989 4.170 -0.003 0.000 0.245 188 I C 2.133 178.351 176.117 0.168 0.000 1.102 188 I CA 1.352 62.733 61.300 0.134 0.000 1.385 188 I CB -1.238 36.842 38.000 0.134 0.000 1.064 188 I HN 0.167 nan 8.210 nan 0.000 0.414 189 S N 1.427 117.239 115.700 0.188 0.000 2.419 189 S HA -0.109 4.359 4.470 -0.003 0.000 0.233 189 S C 1.546 176.230 174.600 0.140 0.000 1.016 189 S CA 0.901 59.233 58.200 0.220 0.000 0.974 189 S CB -0.333 63.039 63.200 0.287 0.000 0.786 189 S HN 0.487 nan 8.310 nan 0.000 0.492 190 N N 1.174 119.937 118.700 0.105 0.000 2.467 190 N HA 0.131 4.869 4.740 -0.003 0.000 0.184 190 N C 0.015 175.567 175.510 0.070 0.000 1.106 190 N CA 0.184 53.280 53.050 0.076 0.000 0.892 190 N CB -0.194 38.328 38.487 0.058 0.000 0.969 190 N HN 0.416 nan 8.380 nan 0.000 0.454 191 L N 2.021 123.294 121.223 0.084 0.000 2.455 191 L HA 0.080 4.419 4.340 -0.003 0.000 0.272 191 L C -0.961 175.940 176.870 0.051 0.000 1.174 191 L CA -1.251 53.632 54.840 0.071 0.000 0.869 191 L CB 0.292 42.401 42.059 0.083 0.000 1.130 191 L HN -0.197 nan 8.230 nan 0.000 0.474 192 P HA -0.235 nan 4.420 nan 0.000 0.218 192 P C 1.484 178.792 177.300 0.014 0.000 1.150 192 P CA 1.771 64.883 63.100 0.020 0.000 0.841 192 P CB 0.024 31.732 31.700 0.013 0.000 0.784 193 T N -4.458 110.102 114.554 0.010 0.000 2.894 193 T HA -0.017 4.332 4.350 -0.003 0.000 0.258 193 T C 1.785 176.492 174.700 0.011 0.000 1.043 193 T CA 0.872 62.969 62.100 -0.005 0.000 1.141 193 T CB -1.220 67.628 68.868 -0.033 0.000 0.873 193 T HN -0.090 nan 8.240 nan 0.000 0.449 194 V N 1.505 121.438 119.914 0.032 0.000 2.788 194 V HA 0.070 4.189 4.120 -0.003 0.000 0.251 194 V C 2.718 178.846 176.094 0.057 0.000 1.068 194 V CA 1.210 63.545 62.300 0.058 0.000 1.090 194 V CB -0.540 31.364 31.823 0.135 0.000 0.710 194 V HN 0.479 nan 8.190 nan 0.000 0.467 195 K N 0.747 121.177 120.400 0.050 0.000 2.026 195 K HA -0.245 4.073 4.320 -0.003 0.000 0.208 195 K C 2.286 178.886 176.600 0.000 0.000 1.048 195 K CA 1.830 58.136 56.287 0.031 0.000 0.929 195 K CB -0.107 32.413 32.500 0.032 0.000 0.713 195 K HN 0.362 nan 8.250 nan 0.000 0.439 196 K N -0.282 120.122 120.400 0.007 0.000 2.062 196 K HA -0.147 4.171 4.320 -0.003 0.000 0.205 196 K C 2.031 178.620 176.600 -0.019 0.000 1.051 196 K CA 1.159 57.441 56.287 -0.009 0.000 0.941 196 K CB -0.227 32.272 32.500 -0.001 0.000 0.719 196 K HN 0.114 nan 8.250 nan 0.000 0.440 197 F N 1.648 121.496 119.950 -0.171 0.000 2.202 197 F HA -0.120 4.405 4.527 -0.003 0.000 0.301 197 F C 1.485 177.109 175.800 -0.293 0.000 1.082 197 F CA 1.224 59.071 58.000 -0.255 0.000 1.313 197 F CB 0.023 38.801 39.000 -0.370 0.000 1.024 197 F HN -0.013 nan 8.300 nan 0.000 0.495 198 L N -0.433 120.629 121.223 -0.268 0.000 2.554 198 L HA 0.013 4.351 4.340 -0.003 0.000 0.226 198 L C 0.974 177.705 176.870 -0.233 0.000 1.137 198 L CA 0.113 54.755 54.840 -0.330 0.000 0.863 198 L CB -0.443 41.501 42.059 -0.191 0.000 0.985 198 L HN 0.080 nan 8.230 nan 0.000 0.451 199 Q N 0.615 120.309 119.800 -0.176 0.000 2.368 199 Q HA 0.192 4.530 4.340 -0.003 0.000 0.237 199 Q C -2.025 173.890 176.000 -0.143 0.000 0.987 199 Q CA -1.870 53.861 55.803 -0.121 0.000 0.896 199 Q CB 0.564 29.255 28.738 -0.077 0.000 1.241 199 Q HN -0.056 nan 8.270 nan 0.000 0.485 200 P HA 0.033 nan 4.420 nan 0.000 0.272 200 P C 0.200 177.446 177.300 -0.091 0.000 1.230 200 P CA 0.404 63.447 63.100 -0.095 0.000 0.788 200 P CB 0.613 32.277 31.700 -0.061 0.000 0.949 201 G N 0.358 109.106 108.800 -0.087 0.000 2.179 201 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.260 201 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.260 201 G C 0.427 175.277 174.900 -0.084 0.000 0.977 201 G CA 0.439 45.497 45.100 -0.070 0.000 0.641 201 G HN 0.931 nan 8.290 nan 0.000 0.533 202 S N 0.285 115.903 115.700 -0.138 0.000 2.617 202 S HA 0.572 5.041 4.470 -0.003 0.000 0.259 202 S C -0.682 173.844 174.600 -0.122 0.000 1.301 202 S CA -0.171 57.931 58.200 -0.164 0.000 0.984 202 S CB 1.401 64.414 63.200 -0.312 0.000 0.954 202 S HN 0.015 nan 8.310 nan 0.000 0.572 203 P HA 0.102 nan 4.420 nan 0.000 0.234 203 P C 0.276 177.642 177.300 0.110 0.000 1.167 203 P CA 0.223 63.412 63.100 0.149 0.000 0.763 203 P CB -0.023 31.885 31.700 0.347 0.000 0.835 204 R N 1.556 121.861 120.500 -0.325 0.000 2.538 204 R HA 0.038 4.376 4.340 -0.003 0.000 0.282 204 R C 0.115 176.351 176.300 -0.106 0.000 1.009 204 R CA 0.341 56.173 56.100 -0.446 0.000 1.063 204 R CB 0.261 29.897 30.300 -1.107 0.000 0.945 204 R HN -0.111 nan 8.270 nan 0.000 0.414 205 K N 5.737 126.174 120.400 0.062 0.000 2.110 205 K HA 0.380 4.698 4.320 -0.003 0.000 0.263 205 K C -2.226 174.418 176.600 0.073 0.000 0.975 205 K CA -1.991 54.343 56.287 0.079 0.000 0.895 205 K CB 1.257 33.840 32.500 0.138 0.000 1.060 205 K HN 0.544 nan 8.250 nan 0.000 0.448 206 P HA 0.239 nan 4.420 nan 0.000 0.274 206 P C -2.507 174.816 177.300 0.039 0.000 1.246 206 P CA -1.402 61.719 63.100 0.035 0.000 0.795 206 P CB -0.512 31.192 31.700 0.007 0.000 1.006 207 P HA 0.071 nan 4.420 nan 0.000 0.269 207 P C 0.363 177.649 177.300 -0.022 0.000 1.217 207 P CA 0.330 63.429 63.100 -0.002 0.000 0.783 207 P CB 0.084 31.790 31.700 0.009 0.000 0.898 208 M N 2.309 121.876 119.600 -0.055 0.000 2.252 208 M HA 0.112 4.591 4.480 -0.003 0.000 0.333 208 M C 0.535 176.783 176.300 -0.087 0.000 1.111 208 M CA 0.664 55.912 55.300 -0.086 0.000 1.140 208 M CB -0.455 32.029 32.600 -0.195 0.000 1.538 208 M HN 0.473 nan 8.290 nan 0.000 0.448 209 D N 0.488 120.839 120.400 -0.082 0.000 2.614 209 D HA 0.305 4.943 4.640 -0.003 0.000 0.264 209 D C 0.306 176.554 176.300 -0.087 0.000 1.092 209 D CA -0.555 53.400 54.000 -0.075 0.000 1.071 209 D CB 0.575 41.346 40.800 -0.047 0.000 1.443 209 D HN 0.350 nan 8.370 nan 0.000 0.528 210 E N 0.026 120.183 120.200 -0.071 0.000 2.118 210 E HA -0.208 4.140 4.350 -0.003 0.000 0.195 210 E C 1.556 178.121 176.600 -0.057 0.000 0.992 210 E CA 1.103 57.461 56.400 -0.069 0.000 0.804 210 E CB -0.153 29.516 29.700 -0.053 0.000 0.741 210 E HN 0.599 nan 8.360 nan 0.000 0.458 211 K N 1.000 121.373 120.400 -0.045 0.000 2.002 211 K HA -0.135 4.183 4.320 -0.003 0.000 0.209 211 K C 2.284 178.867 176.600 -0.029 0.000 1.048 211 K CA 1.918 58.185 56.287 -0.034 0.000 0.930 211 K CB -0.083 32.400 32.500 -0.029 0.000 0.714 211 K HN 0.127 nan 8.250 nan 0.000 0.438 212 S N 0.367 116.050 115.700 -0.028 0.000 2.453 212 S HA -0.086 4.382 4.470 -0.003 0.000 0.231 212 S C 1.941 176.547 174.600 0.011 0.000 1.005 212 S CA 0.435 58.634 58.200 -0.002 0.000 0.949 212 S CB -0.171 63.032 63.200 0.004 0.000 0.774 212 S HN 0.223 nan 8.310 nan 0.000 0.510 213 L N 2.015 123.203 121.223 -0.058 0.000 2.027 213 L HA 0.090 4.428 4.340 -0.003 0.000 0.206 213 L C 2.722 179.571 176.870 -0.035 0.000 1.074 213 L CA 1.939 56.717 54.840 -0.104 0.000 0.745 213 L CB -0.965 40.976 42.059 -0.196 0.000 0.898 213 L HN 0.293 nan 8.230 nan 0.000 0.433 214 E N -0.345 119.830 120.200 -0.042 0.000 2.106 214 E HA -0.247 4.101 4.350 -0.003 0.000 0.192 214 E C 2.152 178.741 176.600 -0.018 0.000 0.984 214 E CA 1.376 57.752 56.400 -0.040 0.000 0.806 214 E CB -0.067 29.610 29.700 -0.038 0.000 0.750 214 E HN 0.547 nan 8.360 nan 0.000 0.458 215 E N -0.681 119.523 120.200 0.006 0.000 2.106 215 E HA -0.112 4.237 4.350 -0.003 0.000 0.192 215 E C 1.772 178.412 176.600 0.066 0.000 0.984 215 E CA 1.176 57.587 56.400 0.018 0.000 0.806 215 E CB -0.005 29.704 29.700 0.016 0.000 0.750 215 E HN 0.171 nan 8.360 nan 0.000 0.458 216 S N 0.498 116.287 115.700 0.149 0.000 2.383 216 S HA -0.095 4.374 4.470 -0.003 0.000 0.227 216 S C 1.828 176.557 174.600 0.214 0.000 1.026 216 S CA 0.882 59.277 58.200 0.325 0.000 0.981 216 S CB -0.170 63.315 63.200 0.475 0.000 0.818 216 S HN 0.275 nan 8.310 nan 0.000 0.472 217 R N 1.048 121.524 120.500 -0.041 0.000 2.115 217 R HA 0.048 4.386 4.340 -0.003 0.000 0.230 217 R C 2.189 178.452 176.300 -0.062 0.000 1.111 217 R CA 0.792 56.740 56.100 -0.253 0.000 0.976 217 R CB -0.080 30.047 30.300 -0.288 0.000 0.870 217 R HN 0.253 nan 8.270 nan 0.000 0.445 218 K N 0.761 121.148 120.400 -0.021 0.000 1.991 218 K HA -0.039 4.280 4.320 -0.003 0.000 0.207 218 K C 2.167 178.752 176.600 -0.025 0.000 1.045 218 K CA 1.047 57.324 56.287 -0.017 0.000 0.937 218 K CB -0.268 32.215 32.500 -0.028 0.000 0.720 218 K HN 0.152 nan 8.250 nan 0.000 0.438 219 I N 0.198 120.725 120.570 -0.072 0.000 2.127 219 I HA -0.272 3.897 4.170 -0.003 0.000 0.241 219 I C 1.773 177.700 176.117 -0.316 0.000 1.075 219 I CA 1.644 62.782 61.300 -0.270 0.000 1.334 219 I CB -0.232 37.477 38.000 -0.486 0.000 1.040 219 I HN 0.004 nan 8.210 nan 0.000 0.405 220 F N 0.126 120.134 119.950 0.098 0.000 2.765 220 F HA 0.218 4.743 4.527 -0.002 0.000 0.302 220 F C 0.528 176.476 175.800 0.247 0.000 1.111 220 F CA -0.290 57.808 58.000 0.162 0.000 1.359 220 F CB 0.016 39.149 39.000 0.222 0.000 1.097 220 F HN -0.123 nan 8.300 nan 0.000 0.577 221 R N 0.539 121.225 120.500 0.309 0.000 3.144 221 R HA -0.204 4.135 4.340 -0.003 0.000 0.255 221 R C -1.042 175.483 176.300 0.376 0.000 0.949 221 R CA 0.609 56.850 56.100 0.236 0.000 0.649 221 R CB -2.232 28.155 30.300 0.145 0.000 1.229 221 R HN 0.559 nan 8.270 nan 0.000 0.440 222 F N 0.000 119.998 119.950 0.080 0.000 2.286 222 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 222 F CA 0.000 58.039 58.000 0.065 0.000 1.383 222 F CB 0.000 39.030 39.000 0.049 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574