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 2bf7_1_A DATA FIRST_RESID 6 DATA SEQUENCE VPVALVTGAA KRLGRSIAEG LHAEGYAVCL HYHRSAAEAN ALSATLNARR DATA SEQUENCE PNSAITVQAD LSNVATAPXX XXXXXAPVTL FTRCAELVAA CYTHWGRCDV DATA SEQUENCE LVNNASSFYP TPLLXXXXXX XXXXXGDREA METATADLFG SNAIAPYFLI DATA SEQUENCE KAFAHRVAGT PAKHRGTNYS IINMVDAMTN QPLLGYTIYT MAKGALEGLT DATA SEQUENCE RSAALELAPL QIRVNGVGPG LSVLVDDMPP AVWEGHRSKV PLYQRDSSAA DATA SEQUENCE EVSDVVIFLC SSKAKYITGT CVKVDGGYSL TRA 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 175.920 176.094 -0.291 0.000 1.182 6 V CA 0.000 62.154 62.300 -0.244 0.000 1.235 6 V CB 0.000 31.687 31.823 -0.226 0.000 1.184 7 P HA 0.527 nan 4.420 nan 0.000 0.274 7 P C -0.815 176.348 177.300 -0.229 0.000 1.237 7 P CA -0.187 62.712 63.100 -0.335 0.000 0.793 7 P CB 1.685 33.065 31.700 -0.533 0.000 0.977 8 V N 0.648 120.534 119.914 -0.045 0.000 2.555 8 V HA 0.655 4.776 4.120 0.001 0.000 0.302 8 V C 0.098 176.305 176.094 0.189 0.000 1.038 8 V CA -0.705 61.587 62.300 -0.012 0.000 0.887 8 V CB 1.467 33.252 31.823 -0.064 0.000 0.991 8 V HN 0.854 nan 8.190 nan 0.000 0.434 9 A N 4.486 127.385 122.820 0.132 0.000 2.355 9 A HA 0.869 5.189 4.320 0.001 0.000 0.317 9 A C -1.240 176.411 177.584 0.111 0.000 1.094 9 A CA -0.549 51.528 52.037 0.065 0.000 0.764 9 A CB 1.422 20.319 19.000 -0.172 0.000 1.230 9 A HN 0.850 nan 8.150 nan 0.000 0.448 10 L N 3.461 124.765 121.223 0.136 0.000 2.287 10 L HA 0.700 5.040 4.340 0.001 0.000 0.287 10 L C -1.131 175.796 176.870 0.094 0.000 1.022 10 L CA -0.216 54.715 54.840 0.151 0.000 0.814 10 L CB 1.448 43.620 42.059 0.189 0.000 1.217 10 L HN 0.370 nan 8.230 nan 0.000 0.420 11 V N 4.030 124.007 119.914 0.106 0.000 2.378 11 V HA 0.495 4.615 4.120 0.001 0.000 0.288 11 V C 0.356 176.534 176.094 0.140 0.000 1.016 11 V CA -0.364 61.988 62.300 0.086 0.000 0.840 11 V CB 1.640 33.505 31.823 0.071 0.000 0.994 11 V HN 0.892 nan 8.190 nan 0.000 0.431 12 T N 0.832 115.451 114.554 0.108 0.000 2.904 12 T HA 0.534 4.885 4.350 0.001 0.000 0.290 12 T C 1.039 175.898 174.700 0.266 0.000 1.018 12 T CA 0.301 62.507 62.100 0.176 0.000 1.075 12 T CB 1.369 70.208 68.868 -0.048 0.000 0.986 12 T HN 1.886 nan 8.240 nan 0.000 0.523 13 G N 0.946 110.025 108.800 0.466 0.000 2.366 13 G HA2 -0.054 3.906 3.960 0.001 0.000 0.299 13 G HA3 -0.054 3.906 3.960 0.001 0.000 0.299 13 G C 0.780 175.787 174.900 0.178 0.000 1.020 13 G CA 0.087 45.350 45.100 0.272 0.000 1.026 13 G HN 1.514 nan 8.290 nan 0.000 0.512 14 A N -0.824 122.103 122.820 0.178 0.000 2.208 14 A HA 0.612 4.932 4.320 0.001 0.000 0.209 14 A C 2.542 180.176 177.584 0.083 0.000 1.161 14 A CA 1.448 53.557 52.037 0.121 0.000 0.782 14 A CB -0.233 18.845 19.000 0.130 0.000 0.816 14 A HN 1.767 nan 8.150 nan 0.000 0.477 15 A N 0.525 123.393 122.820 0.080 0.000 1.902 15 A HA 0.021 4.341 4.320 0.001 0.000 0.217 15 A C 1.316 178.912 177.584 0.020 0.000 1.181 15 A CA 1.561 53.617 52.037 0.031 0.000 0.623 15 A CB -0.137 18.870 19.000 0.013 0.000 0.818 15 A HN 0.633 nan 8.150 nan 0.000 0.443 16 K N -3.402 117.020 120.400 0.037 0.000 2.430 16 K HA 0.641 4.961 4.320 0.001 0.000 0.268 16 K C 0.020 176.642 176.600 0.036 0.000 1.043 16 K CA -0.815 55.489 56.287 0.029 0.000 0.899 16 K CB 1.405 33.920 32.500 0.024 0.000 1.472 16 K HN 0.128 nan 8.250 nan 0.000 0.451 17 R N -0.729 119.788 120.500 0.030 0.000 3.772 17 R HA -0.290 4.051 4.340 0.001 0.000 0.480 17 R C 1.703 178.021 176.300 0.030 0.000 0.241 17 R CA 1.749 57.868 56.100 0.031 0.000 1.508 17 R CB -1.913 28.407 30.300 0.035 0.000 0.956 17 R HN 0.609 nan 8.270 nan 0.000 0.583 18 L N 0.108 121.350 121.223 0.030 0.000 2.046 18 L HA -0.119 4.221 4.340 0.001 0.000 0.208 18 L C 2.610 179.500 176.870 0.033 0.000 1.077 18 L CA 1.877 56.733 54.840 0.028 0.000 0.747 18 L CB -0.968 41.104 42.059 0.022 0.000 0.896 18 L HN 0.854 nan 8.230 nan 0.000 0.432 19 G N 0.253 109.079 108.800 0.044 0.000 2.440 19 G HA2 -0.327 3.634 3.960 0.001 0.000 0.218 19 G HA3 -0.327 3.634 3.960 0.001 0.000 0.218 19 G C 1.745 176.674 174.900 0.047 0.000 1.154 19 G CA 1.011 46.143 45.100 0.053 0.000 0.767 19 G HN 0.320 nan 8.290 nan 0.000 0.552 20 R N 0.116 120.640 120.500 0.041 0.000 2.081 20 R HA -0.034 4.306 4.340 0.001 0.000 0.235 20 R C 2.629 178.944 176.300 0.024 0.000 1.131 20 R CA 1.874 57.991 56.100 0.029 0.000 0.960 20 R CB -0.618 29.694 30.300 0.020 0.000 0.856 20 R HN 0.293 nan 8.270 nan 0.000 0.436 21 S N -0.082 115.632 115.700 0.024 0.000 2.399 21 S HA -0.051 4.420 4.470 0.001 0.000 0.231 21 S C 1.828 176.443 174.600 0.024 0.000 1.022 21 S CA 1.202 59.416 58.200 0.023 0.000 0.983 21 S CB -0.162 63.052 63.200 0.023 0.000 0.803 21 S HN 0.380 nan 8.310 nan 0.000 0.480 22 I N 1.233 121.816 120.570 0.022 0.000 2.252 22 I HA -0.123 4.047 4.170 0.001 0.000 0.245 22 I C 2.694 178.816 176.117 0.007 0.000 1.102 22 I CA 1.056 62.362 61.300 0.010 0.000 1.385 22 I CB -0.450 37.553 38.000 0.005 0.000 1.064 22 I HN 0.321 nan 8.210 nan 0.000 0.414 23 A N 0.404 123.238 122.820 0.023 0.000 1.902 23 A HA -0.239 4.081 4.320 0.001 0.000 0.217 23 A C 2.204 179.823 177.584 0.059 0.000 1.181 23 A CA 1.792 53.851 52.037 0.037 0.000 0.623 23 A CB -0.596 18.433 19.000 0.047 0.000 0.818 23 A HN 0.435 nan 8.150 nan 0.000 0.443 24 E N -0.802 119.424 120.200 0.043 0.000 2.051 24 E HA -0.103 4.247 4.350 0.001 0.000 0.192 24 E C 2.184 178.839 176.600 0.092 0.000 0.991 24 E CA 0.802 57.234 56.400 0.054 0.000 0.799 24 E CB -0.394 29.322 29.700 0.026 0.000 0.748 24 E HN 0.603 nan 8.360 nan 0.000 0.449 25 G N 1.084 109.920 108.800 0.061 0.000 2.418 25 G HA2 -0.240 3.721 3.960 0.001 0.000 0.217 25 G HA3 -0.240 3.721 3.960 0.001 0.000 0.217 25 G C 1.566 176.507 174.900 0.069 0.000 1.158 25 G CA 0.533 45.669 45.100 0.060 0.000 0.771 25 G HN 0.078 nan 8.290 nan 0.000 0.545 26 L N -0.690 120.554 121.223 0.035 0.000 2.056 26 L HA -0.051 4.289 4.340 0.001 0.000 0.207 26 L C 2.663 179.632 176.870 0.165 0.000 1.078 26 L CA 1.122 55.960 54.840 -0.004 0.000 0.749 26 L CB -0.518 41.401 42.059 -0.234 0.000 0.901 26 L HN 0.284 nan 8.230 nan 0.000 0.433 27 H N 0.518 119.626 119.070 0.062 0.000 2.353 27 H HA -0.151 4.406 4.556 0.000 0.000 0.300 27 H C 2.064 177.431 175.328 0.065 0.000 1.090 27 H CA 1.591 57.681 56.048 0.069 0.000 1.327 27 H CB 0.360 30.147 29.762 0.041 0.000 1.383 27 H HN 0.328 nan 8.280 nan 0.000 0.508 28 A N 0.879 123.802 122.820 0.171 0.000 2.070 28 A HA -0.100 4.220 4.320 0.001 0.000 0.220 28 A C 2.043 179.656 177.584 0.050 0.000 1.159 28 A CA 1.220 53.320 52.037 0.104 0.000 0.656 28 A CB -0.088 18.974 19.000 0.103 0.000 0.800 28 A HN 0.374 nan 8.150 nan 0.000 0.453 29 E N -1.456 118.793 120.200 0.081 0.000 2.489 29 E HA 0.193 4.543 4.350 0.001 0.000 0.193 29 E C 1.252 177.846 176.600 -0.011 0.000 1.057 29 E CA 0.724 57.172 56.400 0.079 0.000 0.866 29 E CB 0.130 29.942 29.700 0.186 0.000 0.916 29 E HN 0.765 nan 8.360 nan 0.000 0.500 30 G N 0.469 109.223 108.800 -0.076 0.000 2.192 30 G HA2 -0.246 3.714 3.960 0.001 0.000 0.193 30 G HA3 -0.246 3.714 3.960 0.001 0.000 0.193 30 G C -0.077 174.665 174.900 -0.264 0.000 0.999 30 G CA -0.391 44.587 45.100 -0.203 0.000 0.659 30 G HN 0.198 nan 8.290 nan 0.000 0.503 31 Y N 1.499 121.667 120.300 -0.220 0.000 2.397 31 Y HA 0.496 5.047 4.550 0.001 0.000 0.335 31 Y C 1.054 176.776 175.900 -0.297 0.000 1.213 31 Y CA 0.571 58.537 58.100 -0.223 0.000 1.391 31 Y CB 1.016 39.397 38.460 -0.131 0.000 1.293 31 Y HN 0.434 nan 8.280 nan 0.000 0.557 32 A N 2.889 125.553 122.820 -0.260 0.000 2.331 32 A HA 0.644 4.965 4.320 0.001 0.000 0.283 32 A C -1.042 176.329 177.584 -0.355 0.000 1.142 32 A CA -0.557 51.158 52.037 -0.536 0.000 0.812 32 A CB 0.274 18.456 19.000 -1.363 0.000 1.074 32 A HN 0.515 nan 8.150 nan 0.000 0.497 33 V N 1.798 121.658 119.914 -0.090 0.000 2.487 33 V HA 0.318 4.438 4.120 0.001 0.000 0.298 33 V C -0.165 176.117 176.094 0.314 0.000 1.028 33 V CA -0.773 61.595 62.300 0.113 0.000 0.860 33 V CB 1.301 33.212 31.823 0.146 0.000 0.991 33 V HN 1.014 nan 8.190 nan 0.000 0.427 34 C N 7.350 126.852 119.300 0.337 0.000 2.281 34 C HA 0.603 5.063 4.460 0.001 0.000 0.336 34 C C 0.122 175.250 174.990 0.230 0.000 1.217 34 C CA -0.564 58.655 59.018 0.335 0.000 1.730 34 C CB -1.337 26.603 27.740 0.332 0.000 2.338 34 C HN 0.809 nan 8.230 nan 0.000 0.521 35 L N 8.161 129.509 121.223 0.208 0.000 2.259 35 L HA 0.361 4.702 4.340 0.001 0.000 0.288 35 L C 0.825 177.843 176.870 0.246 0.000 1.051 35 L CA -0.099 54.858 54.840 0.195 0.000 0.824 35 L CB -0.056 42.090 42.059 0.146 0.000 1.206 35 L HN 0.728 nan 8.230 nan 0.000 0.429 36 H N 4.639 123.804 119.070 0.159 0.000 2.505 36 H HA 0.373 4.929 4.556 0.001 0.000 0.351 36 H C -1.386 174.079 175.328 0.228 0.000 1.151 36 H CA -0.255 55.876 56.048 0.138 0.000 1.339 36 H CB 1.488 31.291 29.762 0.069 0.000 1.483 36 H HN 0.564 nan 8.280 nan 0.000 0.558 37 Y N 1.419 121.200 120.300 -0.866 0.000 2.638 37 Y HA 0.259 4.809 4.550 0.000 0.000 0.335 37 Y C 0.027 175.623 175.900 -0.507 0.000 1.155 37 Y CA -0.918 56.850 58.100 -0.554 0.000 1.046 37 Y CB 1.011 39.358 38.460 -0.188 0.000 1.303 37 Y HN 0.731 nan 8.280 nan 0.000 0.460 38 H N 0.789 119.759 119.070 -0.168 0.000 2.311 38 H HA 0.431 4.987 4.556 0.000 0.000 0.289 38 H C 0.774 176.164 175.328 0.105 0.000 1.022 38 H CA 0.158 56.156 56.048 -0.083 0.000 1.416 38 H CB 0.718 30.511 29.762 0.052 0.000 1.480 38 H HN 0.782 nan 8.280 nan 0.000 0.609 39 R N 0.079 120.589 120.500 0.017 0.000 2.335 39 R HA 0.217 4.558 4.340 0.001 0.000 0.210 39 R C 0.341 176.673 176.300 0.053 0.000 0.892 39 R CA 0.082 56.150 56.100 -0.054 0.000 1.048 39 R CB 0.884 31.074 30.300 -0.183 0.000 1.067 39 R HN -0.004 nan 8.270 nan 0.000 0.524 40 S N 1.361 117.121 115.700 0.101 0.000 3.513 40 S HA 0.213 4.683 4.470 0.001 0.000 0.209 40 S C 1.045 175.495 174.600 -0.251 0.000 1.446 40 S CA -0.227 57.957 58.200 -0.026 0.000 1.150 40 S CB 0.860 64.059 63.200 -0.001 0.000 1.266 40 S HN 0.353 nan 8.310 nan 0.000 0.502 41 A N 2.310 124.946 122.820 -0.308 0.000 1.865 41 A HA -0.067 4.253 4.320 0.001 0.000 0.217 41 A C 2.361 179.692 177.584 -0.421 0.000 1.191 41 A CA 1.806 53.465 52.037 -0.631 0.000 0.623 41 A CB -1.070 17.797 19.000 -0.223 0.000 0.826 41 A HN 0.689 nan 8.150 nan 0.000 0.444 42 A N -0.425 122.263 122.820 -0.219 0.000 1.883 42 A HA -0.174 4.146 4.320 0.001 0.000 0.217 42 A C 1.901 179.397 177.584 -0.148 0.000 1.186 42 A CA 2.093 54.040 52.037 -0.150 0.000 0.624 42 A CB -0.567 18.378 19.000 -0.092 0.000 0.822 42 A HN 0.541 nan 8.150 nan 0.000 0.444 43 E N -0.015 120.099 120.200 -0.143 0.000 2.072 43 E HA -0.002 4.348 4.350 0.001 0.000 0.191 43 E C 2.276 178.799 176.600 -0.129 0.000 0.985 43 E CA 1.324 57.660 56.400 -0.107 0.000 0.801 43 E CB -0.467 29.190 29.700 -0.072 0.000 0.750 43 E HN 0.577 nan 8.360 nan 0.000 0.452 44 A N 1.363 124.054 122.820 -0.214 0.000 1.877 44 A HA -0.226 4.094 4.320 0.001 0.000 0.216 44 A C 1.864 179.348 177.584 -0.166 0.000 1.186 44 A CA 1.741 53.653 52.037 -0.209 0.000 0.620 44 A CB -0.567 18.190 19.000 -0.405 0.000 0.822 44 A HN 0.157 nan 8.150 nan 0.000 0.443 45 N N 0.347 118.921 118.700 -0.211 0.000 2.244 45 N HA -0.070 4.670 4.740 0.001 0.000 0.183 45 N C 1.840 177.302 175.510 -0.080 0.000 1.016 45 N CA 1.418 54.392 53.050 -0.126 0.000 0.866 45 N CB -0.525 37.885 38.487 -0.128 0.000 0.980 45 N HN 0.486 nan 8.380 nan 0.000 0.430 46 A N 1.035 123.805 122.820 -0.083 0.000 1.930 46 A HA -0.064 4.256 4.320 0.001 0.000 0.217 46 A C 2.220 179.774 177.584 -0.051 0.000 1.175 46 A CA 0.823 52.825 52.037 -0.058 0.000 0.627 46 A CB -0.581 18.385 19.000 -0.055 0.000 0.815 46 A HN 0.226 nan 8.150 nan 0.000 0.443 47 L N -0.267 120.923 121.223 -0.055 0.000 2.027 47 L HA -0.075 4.266 4.340 0.001 0.000 0.206 47 L C 2.534 179.374 176.870 -0.050 0.000 1.074 47 L CA 2.602 57.412 54.840 -0.050 0.000 0.745 47 L CB -0.863 41.173 42.059 -0.039 0.000 0.898 47 L HN 0.321 nan 8.230 nan 0.000 0.433 48 S N -0.683 114.997 115.700 -0.033 0.000 2.370 48 S HA -0.201 4.269 4.470 0.001 0.000 0.226 48 S C 2.164 176.757 174.600 -0.011 0.000 1.033 48 S CA 1.335 59.529 58.200 -0.009 0.000 1.011 48 S CB -0.525 62.679 63.200 0.007 0.000 0.852 48 S HN 0.681 nan 8.310 nan 0.000 0.457 49 A N 0.396 123.204 122.820 -0.020 0.000 1.902 49 A HA -0.070 4.250 4.320 0.001 0.000 0.217 49 A C 2.381 179.955 177.584 -0.018 0.000 1.181 49 A CA 2.289 54.319 52.037 -0.012 0.000 0.623 49 A CB -1.555 17.435 19.000 -0.017 0.000 0.818 49 A HN 0.589 nan 8.150 nan 0.000 0.443 50 T N 0.591 115.123 114.554 -0.038 0.000 2.708 50 T HA -0.094 4.257 4.350 0.001 0.000 0.266 50 T C 1.814 176.467 174.700 -0.078 0.000 1.037 50 T CA 1.565 63.636 62.100 -0.049 0.000 1.146 50 T CB -0.405 68.428 68.868 -0.057 0.000 0.865 50 T HN 0.388 nan 8.240 nan 0.000 0.435 51 L N 1.028 122.164 121.223 -0.145 0.000 2.093 51 L HA -0.064 4.276 4.340 0.001 0.000 0.208 51 L C 2.572 179.419 176.870 -0.037 0.000 1.085 51 L CA 0.914 55.573 54.840 -0.303 0.000 0.755 51 L CB -0.609 41.148 42.059 -0.504 0.000 0.904 51 L HN 0.208 nan 8.230 nan 0.000 0.435 52 N N 0.331 119.049 118.700 0.029 0.000 2.244 52 N HA -0.100 4.641 4.740 0.001 0.000 0.183 52 N C 1.856 177.413 175.510 0.078 0.000 1.016 52 N CA 1.364 54.470 53.050 0.094 0.000 0.866 52 N CB -0.016 38.522 38.487 0.086 0.000 0.980 52 N HN 0.308 nan 8.380 nan 0.000 0.430 53 A N 1.164 124.011 122.820 0.044 0.000 1.929 53 A HA -0.036 4.284 4.320 0.001 0.000 0.216 53 A C 2.273 179.889 177.584 0.053 0.000 1.176 53 A CA 0.856 52.917 52.037 0.040 0.000 0.628 53 A CB -0.279 18.734 19.000 0.020 0.000 0.816 53 A HN 0.169 nan 8.150 nan 0.000 0.444 54 R N -1.574 118.964 120.500 0.064 0.000 2.092 54 R HA 0.050 4.390 4.340 0.001 0.000 0.231 54 R C 0.718 177.090 176.300 0.120 0.000 1.119 54 R CA 1.127 57.283 56.100 0.094 0.000 0.970 54 R CB 0.022 30.401 30.300 0.132 0.000 0.864 54 R HN 0.350 nan 8.270 nan 0.000 0.440 55 R N 0.175 120.768 120.500 0.156 0.000 2.549 55 R HA 0.250 4.590 4.340 0.001 0.000 0.291 55 R C -2.832 173.557 176.300 0.149 0.000 1.164 55 R CA -1.934 54.247 56.100 0.136 0.000 0.973 55 R CB 1.844 32.219 30.300 0.125 0.000 1.210 55 R HN -0.150 nan 8.270 nan 0.000 0.422 56 P HA 0.013 nan 4.420 nan 0.000 0.266 56 P C -0.599 176.808 177.300 0.179 0.000 1.195 56 P CA 0.275 63.451 63.100 0.127 0.000 0.768 56 P CB 0.506 32.262 31.700 0.093 0.000 0.838 57 N N 1.335 120.171 118.700 0.227 0.000 2.727 57 N HA -0.190 4.550 4.740 0.001 0.000 0.249 57 N C 0.085 175.904 175.510 0.515 0.000 1.048 57 N CA 1.188 54.459 53.050 0.367 0.000 0.714 57 N CB -1.525 37.171 38.487 0.348 0.000 0.959 57 N HN 0.346 nan 8.380 nan 0.000 0.544 58 S N -2.270 113.668 115.700 0.398 0.000 2.578 58 S HA 0.688 5.158 4.470 0.001 0.000 0.231 58 S C 0.312 175.151 174.600 0.398 0.000 0.994 58 S CA 0.239 58.629 58.200 0.317 0.000 0.956 58 S CB 0.816 64.174 63.200 0.264 0.000 0.870 58 S HN 0.813 nan 8.310 nan 0.000 0.494 59 A N 1.318 124.438 122.820 0.499 0.000 2.566 59 A HA 0.782 5.102 4.320 0.001 0.000 0.297 59 A C -0.858 176.886 177.584 0.268 0.000 1.059 59 A CA -0.978 51.303 52.037 0.407 0.000 0.691 59 A CB 0.995 20.111 19.000 0.193 0.000 1.282 59 A HN 0.900 nan 8.150 nan 0.000 0.401 60 I N -1.266 119.425 120.570 0.202 0.000 3.174 60 I HA 0.959 5.129 4.170 0.001 0.000 0.313 60 I C -0.388 175.762 176.117 0.055 0.000 1.155 60 I CA -0.763 60.513 61.300 -0.041 0.000 0.977 60 I CB 2.541 40.297 38.000 -0.407 0.000 1.248 60 I HN 0.720 nan 8.210 nan 0.000 0.453 61 T N 0.522 115.102 114.554 0.044 0.000 2.893 61 T HA 0.822 5.173 4.350 0.001 0.000 0.293 61 T C -0.896 173.893 174.700 0.148 0.000 1.027 61 T CA -0.659 61.534 62.100 0.154 0.000 0.988 61 T CB 1.712 70.694 68.868 0.189 0.000 1.043 61 T HN 0.621 nan 8.240 nan 0.000 0.461 62 V N 2.555 122.559 119.914 0.149 0.000 2.760 62 V HA 0.567 4.688 4.120 0.001 0.000 0.309 62 V C -0.653 175.305 176.094 -0.227 0.000 1.077 62 V CA -0.891 61.423 62.300 0.023 0.000 0.910 62 V CB 1.885 33.741 31.823 0.055 0.000 1.008 62 V HN 0.988 nan 8.190 nan 0.000 0.424 63 Q N 2.390 121.959 119.800 -0.386 0.000 2.256 63 Q HA 0.837 5.177 4.340 0.001 0.000 0.257 63 Q C -0.767 175.098 176.000 -0.225 0.000 0.936 63 Q CA -0.337 55.035 55.803 -0.719 0.000 0.903 63 Q CB 2.002 30.335 28.738 -0.676 0.000 1.263 63 Q HN 1.083 nan 8.270 nan 0.000 0.440 64 A N 3.276 126.028 122.820 -0.114 0.000 2.565 64 A HA 0.290 4.611 4.320 0.001 0.000 0.298 64 A C -1.620 176.023 177.584 0.098 0.000 1.062 64 A CA -0.758 51.332 52.037 0.089 0.000 0.723 64 A CB 1.301 20.384 19.000 0.139 0.000 1.282 64 A HN 0.670 nan 8.150 nan 0.000 0.400 65 D N 2.074 122.447 120.400 -0.045 0.000 2.295 65 D HA 0.404 5.045 4.640 0.001 0.000 0.248 65 D C 0.409 176.617 176.300 -0.153 0.000 1.154 65 D CA -0.089 53.694 54.000 -0.362 0.000 0.857 65 D CB 0.743 41.450 40.800 -0.156 0.000 1.117 65 D HN 0.396 nan 8.370 nan 0.000 0.468 66 L N 2.546 123.676 121.223 -0.154 0.000 2.653 66 L HA 0.113 4.453 4.340 0.001 0.000 0.231 66 L C 1.176 178.055 176.870 0.016 0.000 1.153 66 L CA -0.242 54.578 54.840 -0.034 0.000 0.933 66 L CB -0.106 41.934 42.059 -0.032 0.000 1.175 66 L HN 0.270 nan 8.230 nan 0.000 0.473 67 S N 0.550 116.247 115.700 -0.005 0.000 2.579 67 S HA -0.009 4.461 4.470 0.001 0.000 0.275 67 S C 0.695 175.352 174.600 0.094 0.000 1.345 67 S CA -0.428 57.809 58.200 0.061 0.000 1.031 67 S CB 0.572 63.812 63.200 0.066 0.000 0.892 67 S HN 0.318 nan 8.310 nan 0.000 0.529 68 N N 2.751 121.525 118.700 0.124 0.000 3.193 68 N HA 0.182 4.922 4.740 0.001 0.000 0.312 68 N C -0.583 174.996 175.510 0.115 0.000 1.261 68 N CA -0.145 52.990 53.050 0.142 0.000 1.208 68 N CB -0.802 37.771 38.487 0.143 0.000 1.471 68 N HN 0.508 nan 8.380 nan 0.000 0.548 69 V N -1.924 118.049 119.914 0.098 0.000 3.078 69 V HA 0.894 5.014 4.120 0.001 0.000 0.311 69 V C -0.034 176.099 176.094 0.065 0.000 1.138 69 V CA -1.580 60.767 62.300 0.078 0.000 1.007 69 V CB 1.208 33.074 31.823 0.072 0.000 1.045 69 V HN 0.201 nan 8.190 nan 0.000 0.432 70 A N 2.013 124.866 122.820 0.054 0.000 2.363 70 A HA 0.778 5.098 4.320 0.001 0.000 0.270 70 A C 0.510 178.116 177.584 0.038 0.000 1.121 70 A CA 0.259 52.320 52.037 0.041 0.000 0.800 70 A CB 0.179 19.200 19.000 0.035 0.000 1.052 70 A HN 1.563 nan 8.150 nan 0.000 0.493 71 T N -0.269 114.304 114.554 0.032 0.000 2.945 71 T HA 0.715 5.066 4.350 0.001 0.000 0.286 71 T C 0.188 174.902 174.700 0.024 0.000 1.025 71 T CA -0.124 61.996 62.100 0.032 0.000 1.039 71 T CB 1.493 70.380 68.868 0.033 0.000 1.068 71 T HN 1.418 nan 8.240 nan 0.000 0.497 72 A N 3.279 126.114 122.820 0.025 0.000 2.488 72 A HA 0.537 4.857 4.320 0.001 0.000 0.249 72 A C -1.196 176.397 177.584 0.015 0.000 1.083 72 A CA -1.058 50.990 52.037 0.020 0.000 0.768 72 A CB -0.980 18.032 19.000 0.021 0.000 1.017 72 A HN 0.830 nan 8.150 nan 0.000 0.496 82 P HA 0.412 nan 4.420 nan 0.000 0.272 82 P C -0.420 176.886 177.300 0.010 0.000 1.223 82 P CA -0.295 62.812 63.100 0.013 0.000 0.784 82 P CB 0.699 32.409 31.700 0.017 0.000 0.923 83 V N 1.968 121.888 119.914 0.009 0.000 2.406 83 V HA 0.240 4.360 4.120 0.001 0.000 0.272 83 V C 0.940 177.038 176.094 0.006 0.000 1.043 83 V CA -0.447 61.853 62.300 0.001 0.000 0.915 83 V CB 0.569 32.388 31.823 -0.007 0.000 0.988 83 V HN 0.771 nan 8.190 nan 0.000 0.466 84 T N 2.450 117.006 114.554 0.003 0.000 2.828 84 T HA 0.269 4.619 4.350 0.001 0.000 0.290 84 T C 1.070 175.769 174.700 -0.001 0.000 1.019 84 T CA -0.410 61.697 62.100 0.011 0.000 1.031 84 T CB 1.023 69.898 68.868 0.012 0.000 1.001 84 T HN 0.373 nan 8.240 nan 0.000 0.531 85 L N 1.116 122.362 121.223 0.037 0.000 2.042 85 L HA 0.052 4.393 4.340 0.001 0.000 0.210 85 L C 2.088 178.946 176.870 -0.020 0.000 1.076 85 L CA 1.767 56.651 54.840 0.073 0.000 0.749 85 L CB -1.476 40.719 42.059 0.226 0.000 0.893 85 L HN 0.810 nan 8.230 nan 0.000 0.432 86 F N 0.195 119.877 119.950 -0.446 0.000 2.095 86 F HA -0.235 4.293 4.527 0.001 0.000 0.298 86 F C 2.291 177.896 175.800 -0.325 0.000 1.104 86 F CA 2.272 59.817 58.000 -0.758 0.000 1.232 86 F CB -0.982 37.335 39.000 -1.138 0.000 0.987 86 F HN 0.099 nan 8.300 nan 0.000 0.475 87 T N 1.088 115.419 114.554 -0.370 0.000 2.746 87 T HA -0.182 4.169 4.350 0.001 0.000 0.267 87 T C 2.084 176.614 174.700 -0.283 0.000 1.039 87 T CA 1.674 63.558 62.100 -0.360 0.000 1.142 87 T CB -0.259 68.523 68.868 -0.144 0.000 0.866 87 T HN 0.276 nan 8.240 nan 0.000 0.444 88 R N 0.089 120.486 120.500 -0.172 0.000 2.096 88 R HA -0.047 4.293 4.340 0.001 0.000 0.235 88 R C 2.741 178.968 176.300 -0.121 0.000 1.127 88 R CA 1.272 57.308 56.100 -0.106 0.000 0.968 88 R CB -0.777 29.495 30.300 -0.046 0.000 0.861 88 R HN 0.399 nan 8.270 nan 0.000 0.440 89 C N 0.029 119.236 119.300 -0.155 0.000 2.453 89 C HA 0.004 4.464 4.460 0.001 0.000 0.277 89 C C 2.955 177.834 174.990 -0.185 0.000 1.262 89 C CA 0.703 59.652 59.018 -0.115 0.000 1.718 89 C CB -0.866 26.878 27.740 0.007 0.000 2.031 89 C HN 0.578 nan 8.230 nan 0.000 0.480 90 A N 0.420 123.001 122.820 -0.399 0.000 1.933 90 A HA -0.218 4.102 4.320 0.001 0.000 0.218 90 A C 1.986 179.455 177.584 -0.192 0.000 1.175 90 A CA 1.713 53.522 52.037 -0.380 0.000 0.628 90 A CB -0.583 18.026 19.000 -0.652 0.000 0.814 90 A HN 0.716 nan 8.150 nan 0.000 0.444 91 E N -0.305 119.794 120.200 -0.169 0.000 2.153 91 E HA -0.116 4.234 4.350 0.001 0.000 0.194 91 E C 1.906 178.492 176.600 -0.025 0.000 0.988 91 E CA 0.787 57.137 56.400 -0.084 0.000 0.811 91 E CB -0.202 29.452 29.700 -0.077 0.000 0.746 91 E HN 0.612 nan 8.360 nan 0.000 0.466 92 L N 0.281 121.491 121.223 -0.021 0.000 2.017 92 L HA -0.174 4.167 4.340 0.001 0.000 0.208 92 L C 2.442 179.362 176.870 0.083 0.000 1.073 92 L CA 0.943 55.801 54.840 0.031 0.000 0.745 92 L CB -0.434 41.630 42.059 0.008 0.000 0.894 92 L HN 0.102 nan 8.230 nan 0.000 0.432 93 V N 0.122 120.087 119.914 0.086 0.000 2.358 93 V HA -0.249 3.872 4.120 0.001 0.000 0.246 93 V C 2.750 178.983 176.094 0.232 0.000 1.047 93 V CA 1.686 64.094 62.300 0.178 0.000 1.035 93 V CB -0.806 31.113 31.823 0.159 0.000 0.658 93 V HN 0.473 nan 8.190 nan 0.000 0.452 94 A N 0.018 122.909 122.820 0.118 0.000 1.978 94 A HA -0.132 4.188 4.320 0.001 0.000 0.220 94 A C 2.395 180.067 177.584 0.146 0.000 1.170 94 A CA 1.988 54.096 52.037 0.117 0.000 0.636 94 A CB -0.674 18.334 19.000 0.013 0.000 0.810 94 A HN 0.582 nan 8.150 nan 0.000 0.448 95 A N -1.105 121.779 122.820 0.105 0.000 1.972 95 A HA -0.153 4.167 4.320 0.001 0.000 0.219 95 A C 2.255 179.897 177.584 0.096 0.000 1.169 95 A CA 1.641 53.721 52.037 0.073 0.000 0.635 95 A CB -1.146 17.879 19.000 0.041 0.000 0.810 95 A HN 0.606 nan 8.150 nan 0.000 0.446 96 C N -2.360 117.042 119.300 0.170 0.000 2.446 96 C HA -0.041 4.420 4.460 0.001 0.000 0.277 96 C C 2.457 177.536 174.990 0.149 0.000 1.275 96 C CA 0.803 59.948 59.018 0.212 0.000 1.727 96 C CB -1.593 26.266 27.740 0.199 0.000 2.010 96 C HN 0.714 nan 8.230 nan 0.000 0.486 97 Y N 0.960 121.336 120.300 0.126 0.000 2.263 97 Y HA -0.137 4.413 4.550 0.000 0.000 0.292 97 Y C 2.808 178.745 175.900 0.063 0.000 1.130 97 Y CA 1.786 59.942 58.100 0.093 0.000 1.179 97 Y CB -0.878 37.608 38.460 0.045 0.000 0.998 97 Y HN 0.242 nan 8.280 nan 0.000 0.532 98 T N -1.656 113.006 114.554 0.180 0.000 2.746 98 T HA -0.229 4.121 4.350 0.001 0.000 0.267 98 T C 1.507 176.218 174.700 0.018 0.000 1.039 98 T CA 2.018 64.167 62.100 0.082 0.000 1.142 98 T CB -0.342 68.559 68.868 0.056 0.000 0.866 98 T HN 0.456 nan 8.240 nan 0.000 0.444 99 H N -1.438 117.555 119.070 -0.129 0.000 2.399 99 H HA 0.080 4.637 4.556 0.001 0.000 0.300 99 H C 1.313 176.454 175.328 -0.312 0.000 1.048 99 H CA 1.081 56.926 56.048 -0.337 0.000 1.370 99 H CB 0.236 29.593 29.762 -0.675 0.000 1.428 99 H HN 0.296 nan 8.280 nan 0.000 0.534 100 W N -0.556 120.795 121.300 0.086 0.000 2.871 100 W HA 0.387 5.048 4.660 0.000 0.000 0.340 100 W C 1.003 177.491 176.519 -0.051 0.000 1.058 100 W CA 0.759 58.110 57.345 0.009 0.000 1.633 100 W CB 0.227 29.718 29.460 0.052 0.000 1.067 100 W HN 0.456 nan 8.180 nan 0.000 0.554 101 G N 2.491 111.374 108.800 0.139 0.000 2.153 101 G HA2 -0.299 3.662 3.960 0.001 0.000 0.252 101 G HA3 -0.299 3.662 3.960 0.001 0.000 0.252 101 G C 0.230 175.097 174.900 -0.056 0.000 0.994 101 G CA 0.703 45.855 45.100 0.088 0.000 0.698 101 G HN 0.368 nan 8.290 nan 0.000 0.521 102 R N -2.674 117.620 120.500 -0.343 0.000 2.728 102 R HA 0.660 5.001 4.340 0.001 0.000 0.274 102 R C -1.549 174.331 176.300 -0.700 0.000 1.032 102 R CA -0.486 55.228 56.100 -0.643 0.000 0.866 102 R CB 0.796 30.980 30.300 -0.192 0.000 1.263 102 R HN 0.730 nan 8.270 nan 0.000 0.475 103 C N 1.838 120.807 119.300 -0.551 0.000 2.892 103 C HA 0.342 4.802 4.460 0.001 0.000 0.360 103 C C -0.343 174.724 174.990 0.128 0.000 1.054 103 C CA -0.359 58.576 59.018 -0.138 0.000 1.326 103 C CB 0.285 27.977 27.740 -0.079 0.000 1.806 103 C HN 1.035 nan 8.230 nan 0.000 0.490 104 D N 1.794 122.345 120.400 0.252 0.000 2.277 104 D HA 0.169 4.809 4.640 0.001 0.000 0.209 104 D C 0.206 176.862 176.300 0.593 0.000 0.970 104 D CA 0.814 55.037 54.000 0.371 0.000 0.874 104 D CB 0.466 41.343 40.800 0.129 0.000 0.982 104 D HN 0.366 nan 8.370 nan 0.000 0.504 105 V N 1.234 121.419 119.914 0.451 0.000 2.709 105 V HA 0.438 4.558 4.120 0.001 0.000 0.308 105 V C -1.348 174.847 176.094 0.168 0.000 1.062 105 V CA -0.996 61.442 62.300 0.230 0.000 0.901 105 V CB 2.479 34.293 31.823 -0.015 0.000 1.003 105 V HN -0.022 nan 8.190 nan 0.000 0.425 106 L N 6.083 127.262 121.223 -0.075 0.000 2.381 106 L HA 0.790 5.130 4.340 0.001 0.000 0.274 106 L C -0.949 175.844 176.870 -0.127 0.000 0.988 106 L CA -0.134 54.640 54.840 -0.110 0.000 0.824 106 L CB 1.991 43.864 42.059 -0.311 0.000 1.263 106 L HN 0.412 nan 8.230 nan 0.000 0.410 107 V N 5.081 124.958 119.914 -0.062 0.000 2.350 107 V HA 0.450 4.570 4.120 0.001 0.000 0.285 107 V C -0.259 175.817 176.094 -0.031 0.000 1.014 107 V CA -0.702 61.565 62.300 -0.054 0.000 0.831 107 V CB 1.228 33.026 31.823 -0.041 0.000 1.000 107 V HN 0.725 nan 8.190 nan 0.000 0.433 108 N N 3.955 122.629 118.700 -0.042 0.000 2.555 108 N HA 0.108 4.849 4.740 0.001 0.000 0.244 108 N C 0.699 176.206 175.510 -0.004 0.000 1.114 108 N CA 0.143 53.177 53.050 -0.026 0.000 0.963 108 N CB 0.914 39.380 38.487 -0.035 0.000 1.276 108 N HN 0.787 nan 8.380 nan 0.000 0.510 109 N N 1.332 120.044 118.700 0.020 0.000 2.460 109 N HA 0.067 4.808 4.740 0.001 0.000 0.193 109 N C 0.208 175.758 175.510 0.067 0.000 1.080 109 N CA -0.205 52.869 53.050 0.040 0.000 0.869 109 N CB 0.314 38.829 38.487 0.047 0.000 1.201 109 N HN 0.395 nan 8.380 nan 0.000 0.457 110 A N 0.317 123.189 122.820 0.088 0.000 2.565 110 A HA 0.401 4.721 4.320 0.001 0.000 0.237 110 A C 0.040 177.689 177.584 0.108 0.000 1.053 110 A CA 0.511 52.624 52.037 0.127 0.000 0.755 110 A CB -0.112 18.982 19.000 0.156 0.000 0.980 110 A HN 0.310 nan 8.150 nan 0.000 0.506 111 S N 1.138 116.921 115.700 0.138 0.000 2.582 111 S HA 0.511 4.981 4.470 0.001 0.000 0.287 111 S C -0.489 174.227 174.600 0.193 0.000 1.146 111 S CA -0.058 58.232 58.200 0.150 0.000 0.941 111 S CB 0.536 63.826 63.200 0.150 0.000 1.115 111 S HN 1.732 nan 8.310 nan 0.000 0.458 112 S N 3.404 119.217 115.700 0.188 0.000 2.616 112 S HA 0.835 5.305 4.470 0.001 0.000 0.277 112 S C -0.753 173.962 174.600 0.191 0.000 1.234 112 S CA -0.629 57.691 58.200 0.202 0.000 1.028 112 S CB 1.066 64.380 63.200 0.190 0.000 0.988 112 S HN 1.055 nan 8.310 nan 0.000 0.522 113 F N 2.988 122.911 119.950 -0.045 0.000 2.915 113 F HA 0.569 5.096 4.527 0.001 0.000 0.350 113 F C -1.796 174.027 175.800 0.039 0.000 1.248 113 F CA -0.685 57.226 58.000 -0.148 0.000 1.084 113 F CB 0.738 39.612 39.000 -0.210 0.000 1.391 113 F HN 0.806 nan 8.300 nan 0.000 0.548 114 Y N 3.146 123.261 120.300 -0.308 0.000 2.677 114 Y HA 0.771 5.321 4.550 0.000 0.000 0.334 114 Y C -3.249 172.276 175.900 -0.625 0.000 1.196 114 Y CA -3.333 54.542 58.100 -0.374 0.000 1.059 114 Y CB 0.325 38.681 38.460 -0.173 0.000 1.315 114 Y HN 0.236 nan 8.280 nan 0.000 0.455 115 P HA 0.220 nan 4.420 nan 0.000 0.268 115 P C -0.381 176.737 177.300 -0.303 0.000 1.205 115 P CA -0.049 62.553 63.100 -0.830 0.000 0.771 115 P CB 0.689 32.019 31.700 -0.617 0.000 0.858 116 T N -0.139 114.249 114.554 -0.276 0.000 3.317 116 T HA 0.417 4.767 4.350 0.001 0.000 0.361 116 T C -2.748 171.893 174.700 -0.097 0.000 1.499 116 T CA -2.312 59.723 62.100 -0.108 0.000 1.529 116 T CB -0.196 68.639 68.868 -0.056 0.000 0.997 116 T HN 0.074 nan 8.240 nan 0.000 0.624 117 P HA 0.266 nan 4.420 nan 0.000 0.268 117 P C 0.674 177.957 177.300 -0.029 0.000 1.205 117 P CA -0.531 62.530 63.100 -0.065 0.000 0.771 117 P CB 0.879 32.541 31.700 -0.062 0.000 0.858 118 L N 1.038 122.253 121.223 -0.014 0.000 2.418 118 L HA 0.080 4.421 4.340 0.001 0.000 0.218 118 L C 0.868 177.737 176.870 -0.002 0.000 1.125 118 L CA 0.765 55.604 54.840 -0.002 0.000 0.835 118 L CB -0.238 41.825 42.059 0.006 0.000 0.953 118 L HN 0.313 nan 8.230 nan 0.000 0.454 132 D N -0.482 119.919 120.400 0.001 0.000 2.513 132 D HA 0.063 4.703 4.640 0.001 0.000 0.222 132 D C 1.471 177.775 176.300 0.006 0.000 1.210 132 D CA -0.559 53.441 54.000 0.000 0.000 0.825 132 D CB 0.348 41.146 40.800 -0.004 0.000 1.037 132 D HN 0.335 nan 8.370 nan 0.000 0.506 133 R N 0.991 121.497 120.500 0.009 0.000 2.115 133 R HA -0.130 4.210 4.340 0.001 0.000 0.230 133 R C 1.801 178.113 176.300 0.021 0.000 1.111 133 R CA 1.125 57.234 56.100 0.015 0.000 0.976 133 R CB 0.099 30.408 30.300 0.015 0.000 0.870 133 R HN -0.098 nan 8.270 nan 0.000 0.445 134 E N 0.605 120.815 120.200 0.017 0.000 2.070 134 E HA -0.196 4.155 4.350 0.001 0.000 0.197 134 E C 1.710 178.324 176.600 0.024 0.000 1.004 134 E CA 1.956 58.368 56.400 0.021 0.000 0.805 134 E CB -0.327 29.381 29.700 0.014 0.000 0.744 134 E HN 0.472 nan 8.360 nan 0.000 0.451 135 A N -0.392 122.436 122.820 0.013 0.000 1.933 135 A HA -0.173 4.147 4.320 0.001 0.000 0.218 135 A C 2.192 179.797 177.584 0.036 0.000 1.175 135 A CA 1.928 53.971 52.037 0.009 0.000 0.628 135 A CB -0.462 18.530 19.000 -0.013 0.000 0.814 135 A HN 0.353 nan 8.150 nan 0.000 0.444 136 M N -0.975 118.649 119.600 0.039 0.000 2.236 136 M HA 0.038 4.519 4.480 0.001 0.000 0.266 136 M C 1.800 178.144 176.300 0.073 0.000 1.070 136 M CA 1.886 57.219 55.300 0.056 0.000 1.137 136 M CB -0.141 32.484 32.600 0.042 0.000 1.378 136 M HN 0.406 nan 8.290 nan 0.000 0.426 137 E N -0.724 119.512 120.200 0.061 0.000 2.072 137 E HA -0.158 4.192 4.350 0.001 0.000 0.191 137 E C 1.806 178.458 176.600 0.087 0.000 0.985 137 E CA 2.082 58.522 56.400 0.067 0.000 0.801 137 E CB -0.153 29.578 29.700 0.051 0.000 0.750 137 E HN 0.687 nan 8.360 nan 0.000 0.452 138 T N -2.243 112.362 114.554 0.085 0.000 2.942 138 T HA 0.131 4.481 4.350 0.001 0.000 0.265 138 T C 1.965 176.757 174.700 0.155 0.000 1.062 138 T CA 0.759 62.922 62.100 0.105 0.000 1.139 138 T CB -0.196 68.721 68.868 0.081 0.000 0.883 138 T HN 0.158 nan 8.240 nan 0.000 0.468 139 A N 1.897 124.819 122.820 0.171 0.000 1.877 139 A HA -0.024 4.296 4.320 0.001 0.000 0.216 139 A C 2.623 180.326 177.584 0.199 0.000 1.186 139 A CA 2.139 54.341 52.037 0.275 0.000 0.620 139 A CB -1.566 17.604 19.000 0.283 0.000 0.822 139 A HN 0.510 nan 8.150 nan 0.000 0.443 140 T N 0.326 114.983 114.554 0.172 0.000 2.652 140 T HA -0.089 4.261 4.350 0.001 0.000 0.267 140 T C 2.200 177.057 174.700 0.262 0.000 1.039 140 T CA 1.912 64.146 62.100 0.223 0.000 1.153 140 T CB -0.482 68.507 68.868 0.201 0.000 0.863 140 T HN 0.601 nan 8.240 nan 0.000 0.428 141 A N 1.047 123.982 122.820 0.191 0.000 1.969 141 A HA -0.096 4.225 4.320 0.001 0.000 0.218 141 A C 2.094 179.780 177.584 0.171 0.000 1.169 141 A CA 1.937 54.078 52.037 0.173 0.000 0.635 141 A CB -0.634 18.442 19.000 0.127 0.000 0.810 141 A HN 0.504 nan 8.150 nan 0.000 0.445 142 D N -0.186 120.316 120.400 0.170 0.000 2.091 142 D HA -0.064 4.576 4.640 0.001 0.000 0.199 142 D C 1.838 178.208 176.300 0.116 0.000 0.980 142 D CA 1.173 55.273 54.000 0.166 0.000 0.831 142 D CB -0.188 40.762 40.800 0.249 0.000 0.987 142 D HN 0.364 nan 8.370 nan 0.000 0.460 143 L N -0.765 120.487 121.223 0.047 0.000 2.093 143 L HA -0.056 4.284 4.340 0.001 0.000 0.208 143 L C 2.186 178.994 176.870 -0.103 0.000 1.085 143 L CA 0.560 55.342 54.840 -0.096 0.000 0.755 143 L CB -0.333 41.571 42.059 -0.258 0.000 0.904 143 L HN 0.047 nan 8.230 nan 0.000 0.435 144 F N 0.121 120.079 119.950 0.012 0.000 2.206 144 F HA -0.020 4.507 4.527 0.000 0.000 0.298 144 F C 2.388 178.185 175.800 -0.005 0.000 1.090 144 F CA 1.153 59.148 58.000 -0.009 0.000 1.323 144 F CB -1.018 37.973 39.000 -0.014 0.000 1.028 144 F HN -0.022 nan 8.300 nan 0.000 0.492 145 G N -0.518 108.406 108.800 0.207 0.000 2.414 145 G HA2 -0.266 3.694 3.960 0.001 0.000 0.215 145 G HA3 -0.266 3.694 3.960 0.001 0.000 0.215 145 G C 1.840 176.799 174.900 0.098 0.000 1.188 145 G CA 1.234 46.419 45.100 0.141 0.000 0.783 145 G HN 0.426 nan 8.290 nan 0.000 0.537 146 S N 0.943 116.692 115.700 0.082 0.000 2.356 146 S HA -0.107 4.363 4.470 0.001 0.000 0.223 146 S C 2.027 176.656 174.600 0.048 0.000 1.032 146 S CA 1.454 59.693 58.200 0.064 0.000 1.005 146 S CB -0.422 62.828 63.200 0.084 0.000 0.867 146 S HN 0.360 nan 8.310 nan 0.000 0.449 147 N N 1.492 120.212 118.700 0.033 0.000 2.416 147 N HA 0.264 5.004 4.740 0.001 0.000 0.177 147 N C 1.393 176.902 175.510 -0.002 0.000 1.036 147 N CA 1.136 54.181 53.050 -0.007 0.000 0.901 147 N CB 0.124 38.559 38.487 -0.087 0.000 0.976 147 N HN 0.658 nan 8.380 nan 0.000 0.444 148 A N 0.132 122.979 122.820 0.045 0.000 1.786 148 A HA 0.212 4.532 4.320 0.001 0.000 0.208 148 A C 1.720 179.315 177.584 0.017 0.000 1.787 148 A CA -0.162 51.905 52.037 0.049 0.000 1.125 148 A CB 0.016 19.089 19.000 0.122 0.000 1.082 148 A HN -0.052 nan 8.150 nan 0.000 0.534 149 I N 1.337 121.914 120.570 0.013 0.000 2.179 149 I HA -0.183 3.988 4.170 0.001 0.000 0.242 149 I C 2.909 178.980 176.117 -0.078 0.000 1.088 149 I CA 1.878 63.111 61.300 -0.111 0.000 1.357 149 I CB -1.742 36.215 38.000 -0.071 0.000 1.051 149 I HN 0.353 nan 8.210 nan 0.000 0.409 150 A N 1.748 124.608 122.820 0.067 0.000 1.883 150 A HA -0.125 4.195 4.320 0.001 0.000 0.217 150 A C 0.267 177.902 177.584 0.085 0.000 1.186 150 A CA 1.753 53.871 52.037 0.135 0.000 0.624 150 A CB -2.067 16.985 19.000 0.087 0.000 0.822 150 A HN 0.286 nan 8.150 nan 0.000 0.444 151 P HA -0.218 nan 4.420 nan 0.000 0.216 151 P C 1.492 178.805 177.300 0.021 0.000 1.153 151 P CA 1.511 64.620 63.100 0.015 0.000 0.858 151 P CB -0.225 31.478 31.700 0.005 0.000 0.789 152 Y N -0.443 119.787 120.300 -0.116 0.000 2.070 152 Y HA -0.250 4.301 4.550 0.001 0.000 0.280 152 Y C 2.063 177.940 175.900 -0.039 0.000 1.148 152 Y CA 1.678 59.684 58.100 -0.157 0.000 1.125 152 Y CB -1.172 37.089 38.460 -0.332 0.000 0.975 152 Y HN -0.198 nan 8.280 nan 0.000 0.492 153 F N 0.016 119.972 119.950 0.010 0.000 2.171 153 F HA -0.197 4.331 4.527 0.001 0.000 0.300 153 F C 2.304 178.083 175.800 -0.035 0.000 1.090 153 F CA 1.189 59.203 58.000 0.023 0.000 1.293 153 F CB -1.205 37.964 39.000 0.281 0.000 1.013 153 F HN 0.112 nan 8.300 nan 0.000 0.486 154 L N -0.544 120.765 121.223 0.143 0.000 2.017 154 L HA -0.236 4.105 4.340 0.001 0.000 0.208 154 L C 2.465 179.366 176.870 0.053 0.000 1.073 154 L CA 1.227 56.110 54.840 0.071 0.000 0.745 154 L CB -0.621 41.459 42.059 0.034 0.000 0.894 154 L HN 0.076 nan 8.230 nan 0.000 0.432 155 I N -0.204 120.351 120.570 -0.026 0.000 2.163 155 I HA -0.351 3.819 4.170 0.001 0.000 0.243 155 I C 2.686 178.791 176.117 -0.019 0.000 1.085 155 I CA 1.439 62.711 61.300 -0.048 0.000 1.347 155 I CB -0.352 37.587 38.000 -0.103 0.000 1.044 155 I HN 0.277 nan 8.210 nan 0.000 0.408 156 K N 1.327 121.629 120.400 -0.162 0.000 2.044 156 K HA -0.237 4.083 4.320 0.001 0.000 0.210 156 K C 2.186 178.667 176.600 -0.198 0.000 1.049 156 K CA 1.851 58.005 56.287 -0.221 0.000 0.927 156 K CB -0.168 32.128 32.500 -0.339 0.000 0.713 156 K HN 0.304 nan 8.250 nan 0.000 0.443 157 A N 0.430 123.210 122.820 -0.067 0.000 1.902 157 A HA -0.151 4.169 4.320 0.001 0.000 0.217 157 A C 2.022 179.635 177.584 0.048 0.000 1.181 157 A CA 1.369 53.369 52.037 -0.061 0.000 0.623 157 A CB -0.806 18.148 19.000 -0.077 0.000 0.818 157 A HN 0.538 nan 8.150 nan 0.000 0.443 158 F N 0.999 120.935 119.950 -0.022 0.000 2.102 158 F HA -0.067 4.460 4.527 0.001 0.000 0.298 158 F C 2.494 178.296 175.800 0.004 0.000 1.105 158 F CA 1.253 59.274 58.000 0.034 0.000 1.239 158 F CB -0.415 38.606 39.000 0.036 0.000 0.991 158 F HN 0.243 nan 8.300 nan 0.000 0.474 159 A N -0.476 122.511 122.820 0.279 0.000 1.898 159 A HA -0.199 4.121 4.320 0.001 0.000 0.216 159 A C 2.117 179.772 177.584 0.119 0.000 1.181 159 A CA 1.821 53.962 52.037 0.174 0.000 0.620 159 A CB -1.456 17.648 19.000 0.173 0.000 0.819 159 A HN 0.658 nan 8.150 nan 0.000 0.442 160 H N -1.111 117.942 119.070 -0.028 0.000 2.352 160 H HA -0.103 4.453 4.556 0.000 0.000 0.299 160 H C 2.333 177.579 175.328 -0.136 0.000 1.097 160 H CA 1.040 57.052 56.048 -0.059 0.000 1.311 160 H CB 0.119 29.868 29.762 -0.022 0.000 1.377 160 H HN 0.244 nan 8.280 nan 0.000 0.504 161 R N 0.574 121.022 120.500 -0.087 0.000 2.096 161 R HA -0.082 4.258 4.340 0.001 0.000 0.235 161 R C 2.432 178.598 176.300 -0.223 0.000 1.127 161 R CA 0.527 56.443 56.100 -0.308 0.000 0.968 161 R CB -0.876 29.059 30.300 -0.607 0.000 0.861 161 R HN 0.211 nan 8.270 nan 0.000 0.440 162 V N 1.111 120.889 119.914 -0.226 0.000 2.358 162 V HA -0.173 3.947 4.120 0.001 0.000 0.246 162 V C 2.497 178.519 176.094 -0.121 0.000 1.047 162 V CA 1.766 63.920 62.300 -0.243 0.000 1.035 162 V CB -0.877 30.626 31.823 -0.533 0.000 0.658 162 V HN 0.295 nan 8.190 nan 0.000 0.452 163 A N 0.616 123.378 122.820 -0.098 0.000 1.933 163 A HA -0.093 4.227 4.320 0.001 0.000 0.218 163 A C 2.304 179.851 177.584 -0.061 0.000 1.175 163 A CA 1.856 53.852 52.037 -0.068 0.000 0.628 163 A CB -1.070 17.885 19.000 -0.076 0.000 0.814 163 A HN 0.556 nan 8.150 nan 0.000 0.444 164 G N -1.349 107.407 108.800 -0.074 0.000 2.744 164 G HA2 0.205 4.166 3.960 0.001 0.000 0.211 164 G HA3 0.205 4.166 3.960 0.001 0.000 0.211 164 G C 0.526 175.411 174.900 -0.024 0.000 1.143 164 G CA 0.887 45.950 45.100 -0.061 0.000 0.788 164 G HN 0.391 nan 8.290 nan 0.000 0.534 165 T N 2.718 117.272 114.554 -0.000 0.000 2.771 165 T HA 0.410 4.761 4.350 0.001 0.000 0.291 165 T C -2.467 172.275 174.700 0.071 0.000 0.954 165 T CA -1.001 61.142 62.100 0.071 0.000 1.045 165 T CB 1.904 70.846 68.868 0.124 0.000 0.917 165 T HN -0.103 nan 8.240 nan 0.000 0.484 166 P HA 0.125 nan 4.420 nan 0.000 0.265 166 P C 0.602 177.902 177.300 0.000 0.000 1.193 166 P CA -0.125 62.986 63.100 0.018 0.000 0.765 166 P CB 0.396 32.084 31.700 -0.021 0.000 0.823 167 A N 5.281 128.095 122.820 -0.010 0.000 2.009 167 A HA -0.275 4.046 4.320 0.001 0.000 0.222 167 A C 1.839 179.414 177.584 -0.015 0.000 1.175 167 A CA 2.025 54.066 52.037 0.006 0.000 0.651 167 A CB -1.003 17.997 19.000 0.000 0.000 0.815 167 A HN 0.698 nan 8.150 nan 0.000 0.459 168 K N -1.325 119.011 120.400 -0.106 0.000 2.366 168 K HA -0.097 4.223 4.320 0.001 0.000 0.198 168 K C 1.073 177.600 176.600 -0.123 0.000 1.044 168 K CA 1.605 57.800 56.287 -0.154 0.000 0.973 168 K CB -0.387 31.968 32.500 -0.241 0.000 0.767 168 K HN 0.710 nan 8.250 nan 0.000 0.475 169 H N -0.039 119.058 119.070 0.045 0.000 2.622 169 H HA 0.239 4.796 4.556 0.001 0.000 0.269 169 H C 0.041 175.413 175.328 0.074 0.000 0.977 169 H CA -0.721 55.358 56.048 0.051 0.000 1.179 169 H CB 0.575 30.370 29.762 0.055 0.000 1.458 169 H HN -0.012 nan 8.280 nan 0.000 0.531 170 R N 1.116 121.730 120.500 0.190 0.000 2.643 170 R HA 0.124 4.464 4.340 0.001 0.000 0.270 170 R C 0.710 177.073 176.300 0.106 0.000 1.061 170 R CA -0.025 56.212 56.100 0.227 0.000 1.107 170 R CB 0.578 31.040 30.300 0.271 0.000 0.999 170 R HN 0.225 nan 8.270 nan 0.000 0.460 171 G N -0.243 108.544 108.800 -0.021 0.000 2.667 171 G HA2 0.042 4.002 3.960 0.001 0.000 0.250 171 G HA3 0.042 4.002 3.960 0.001 0.000 0.250 171 G C 0.642 175.350 174.900 -0.320 0.000 1.212 171 G CA -0.310 44.596 45.100 -0.323 0.000 0.874 171 G HN 0.697 nan 8.290 nan 0.000 0.561 172 T N -2.609 111.794 114.554 -0.251 0.000 3.092 172 T HA 0.201 4.552 4.350 0.001 0.000 0.258 172 T C 0.575 175.201 174.700 -0.124 0.000 1.031 172 T CA -0.246 61.775 62.100 -0.131 0.000 0.925 172 T CB 0.127 68.952 68.868 -0.072 0.000 1.036 172 T HN 0.408 nan 8.240 nan 0.000 0.544 173 N N 0.627 119.191 118.700 -0.227 0.000 2.700 173 N HA 0.214 4.954 4.740 0.001 0.000 0.242 173 N C -1.886 173.586 175.510 -0.064 0.000 1.541 173 N CA -0.565 52.425 53.050 -0.099 0.000 0.764 173 N CB 0.034 38.485 38.487 -0.061 0.000 1.319 173 N HN 0.203 nan 8.380 nan 0.000 0.518 174 Y N 0.485 120.862 120.300 0.128 0.000 2.335 174 Y HA 0.457 5.007 4.550 0.000 0.000 0.331 174 Y C 0.878 176.859 175.900 0.134 0.000 1.094 174 Y CA -0.079 58.148 58.100 0.212 0.000 1.253 174 Y CB 1.327 39.953 38.460 0.278 0.000 1.203 174 Y HN 0.229 nan 8.280 nan 0.000 0.508 175 S N 4.550 120.407 115.700 0.262 0.000 2.614 175 S HA 0.673 5.143 4.470 0.001 0.000 0.275 175 S C -1.298 173.250 174.600 -0.087 0.000 1.161 175 S CA -0.625 57.612 58.200 0.061 0.000 0.969 175 S CB 0.331 63.547 63.200 0.028 0.000 1.059 175 S HN 0.545 nan 8.310 nan 0.000 0.482 176 I N 5.187 125.661 120.570 -0.160 0.000 2.406 176 I HA 0.516 4.686 4.170 0.001 0.000 0.290 176 I C -0.792 175.242 176.117 -0.139 0.000 0.999 176 I CA -0.831 60.322 61.300 -0.246 0.000 1.124 176 I CB 1.645 39.438 38.000 -0.345 0.000 1.289 176 I HN 0.490 nan 8.210 nan 0.000 0.441 177 I N 5.588 126.087 120.570 -0.119 0.000 2.406 177 I HA 0.345 4.516 4.170 0.001 0.000 0.290 177 I C -0.542 175.536 176.117 -0.065 0.000 0.999 177 I CA -0.670 60.585 61.300 -0.075 0.000 1.124 177 I CB 1.516 39.481 38.000 -0.057 0.000 1.289 177 I HN 0.503 nan 8.210 nan 0.000 0.441 178 N N 6.944 125.614 118.700 -0.050 0.000 2.424 178 N HA 0.372 5.112 4.740 0.001 0.000 0.271 178 N C -0.387 175.107 175.510 -0.027 0.000 0.985 178 N CA -0.649 52.377 53.050 -0.040 0.000 0.921 178 N CB 1.869 40.332 38.487 -0.040 0.000 1.149 178 N HN 0.357 nan 8.380 nan 0.000 0.492 179 M N 2.731 122.320 119.600 -0.019 0.000 2.193 179 M HA 0.137 4.617 4.480 0.001 0.000 0.342 179 M C 0.666 176.955 176.300 -0.018 0.000 1.413 179 M CA -0.416 54.878 55.300 -0.010 0.000 1.191 179 M CB -0.385 32.217 32.600 0.003 0.000 1.633 179 M HN 0.305 nan 8.290 nan 0.000 0.458 180 V N 0.105 120.006 119.914 -0.022 0.000 3.842 180 V HA 0.694 4.815 4.120 0.001 0.000 0.281 180 V C -0.258 175.821 176.094 -0.024 0.000 1.228 180 V CA -0.655 61.622 62.300 -0.038 0.000 0.897 180 V CB 1.488 33.286 31.823 -0.042 0.000 1.257 180 V HN 0.677 nan 8.190 nan 0.000 0.451 181 D N -1.253 119.129 120.400 -0.030 0.000 2.686 181 D HA 0.623 5.264 4.640 0.001 0.000 0.249 181 D C 0.485 176.777 176.300 -0.013 0.000 1.260 181 D CA 0.076 54.074 54.000 -0.003 0.000 0.910 181 D CB 1.973 42.792 40.800 0.031 0.000 1.323 181 D HN 0.835 nan 8.370 nan 0.000 0.561 182 A N 3.878 126.693 122.820 -0.008 0.000 2.067 182 A HA -0.096 4.225 4.320 0.001 0.000 0.219 182 A C 1.568 179.128 177.584 -0.041 0.000 1.158 182 A CA 1.004 53.031 52.037 -0.017 0.000 0.661 182 A CB -0.140 18.858 19.000 -0.003 0.000 0.801 182 A HN 0.568 nan 8.150 nan 0.000 0.452 183 M N -0.065 119.509 119.600 -0.042 0.000 2.371 183 M HA 0.027 4.507 4.480 0.001 0.000 0.246 183 M C 1.737 178.006 176.300 -0.053 0.000 1.103 183 M CA 1.268 56.516 55.300 -0.087 0.000 1.010 183 M CB -1.277 31.251 32.600 -0.120 0.000 1.457 183 M HN 0.549 nan 8.290 nan 0.000 0.486 184 T N -1.143 113.401 114.554 -0.017 0.000 2.929 184 T HA -0.093 4.258 4.350 0.001 0.000 0.271 184 T C 1.479 176.168 174.700 -0.020 0.000 1.085 184 T CA 1.268 63.367 62.100 -0.001 0.000 1.125 184 T CB -0.388 68.464 68.868 -0.026 0.000 0.874 184 T HN 0.208 nan 8.240 nan 0.000 0.494 185 N N 1.683 120.361 118.700 -0.038 0.000 2.512 185 N HA 0.032 4.772 4.740 0.001 0.000 0.183 185 N C 0.375 175.858 175.510 -0.044 0.000 1.073 185 N CA 0.519 53.546 53.050 -0.038 0.000 0.911 185 N CB -0.072 38.391 38.487 -0.040 0.000 0.964 185 N HN 0.641 nan 8.380 nan 0.000 0.447 186 Q N 0.263 120.027 119.800 -0.061 0.000 2.788 186 Q HA 0.321 4.661 4.340 0.001 0.000 0.261 186 Q C -2.543 173.426 176.000 -0.051 0.000 1.029 186 Q CA -1.645 54.114 55.803 -0.073 0.000 0.848 186 Q CB 1.511 30.169 28.738 -0.134 0.000 1.185 186 Q HN 0.063 nan 8.270 nan 0.000 0.482 187 P HA -0.100 nan 4.420 nan 0.000 0.265 187 P C -0.768 176.553 177.300 0.034 0.000 1.187 187 P CA -0.386 62.732 63.100 0.029 0.000 0.766 187 P CB 0.523 32.251 31.700 0.045 0.000 0.820 188 L N 4.484 125.741 121.223 0.057 0.000 2.360 188 L HA 0.164 4.505 4.340 0.001 0.000 0.276 188 L C -0.274 176.694 176.870 0.164 0.000 1.121 188 L CA -0.538 54.331 54.840 0.047 0.000 0.845 188 L CB -0.203 41.800 42.059 -0.094 0.000 1.143 188 L HN 0.205 nan 8.230 nan 0.000 0.452 189 L N 6.539 127.846 121.223 0.141 0.000 2.615 189 L HA 0.338 4.679 4.340 0.001 0.000 0.271 189 L C 1.161 178.149 176.870 0.196 0.000 1.183 189 L CA 1.578 56.502 54.840 0.140 0.000 0.933 189 L CB 0.050 42.163 42.059 0.090 0.000 1.199 189 L HN 0.900 nan 8.230 nan 0.000 0.487 190 G N 3.402 112.272 108.800 0.117 0.000 2.157 190 G HA2 -0.321 3.639 3.960 0.001 0.000 0.239 190 G HA3 -0.321 3.639 3.960 0.001 0.000 0.239 190 G C 0.151 174.956 174.900 -0.158 0.000 0.982 190 G CA 0.251 45.339 45.100 -0.021 0.000 0.650 190 G HN 0.585 nan 8.290 nan 0.000 0.527 191 Y N 1.276 121.558 120.300 -0.030 0.000 2.774 191 Y HA 0.354 4.904 4.550 0.001 0.000 0.305 191 Y C 2.237 178.152 175.900 0.025 0.000 1.067 191 Y CA 0.419 58.495 58.100 -0.040 0.000 1.304 191 Y CB 0.129 38.556 38.460 -0.055 0.000 1.209 191 Y HN 0.172 nan 8.280 nan 0.000 0.543 192 T N 0.390 114.995 114.554 0.085 0.000 2.624 192 T HA -0.206 4.145 4.350 0.001 0.000 0.268 192 T C 2.011 176.716 174.700 0.010 0.000 1.041 192 T CA 1.694 63.828 62.100 0.057 0.000 1.159 192 T CB -0.028 68.860 68.868 0.034 0.000 0.863 192 T HN 0.287 nan 8.240 nan 0.000 0.434 193 I N 0.210 120.753 120.570 -0.046 0.000 2.286 193 I HA -0.120 4.050 4.170 0.001 0.000 0.248 193 I C 2.197 178.113 176.117 -0.335 0.000 1.115 193 I CA 1.354 62.526 61.300 -0.213 0.000 1.392 193 I CB -1.192 36.686 38.000 -0.204 0.000 1.065 193 I HN 0.324 nan 8.210 nan 0.000 0.418 194 Y N 2.249 122.410 120.300 -0.230 0.000 2.145 194 Y HA -0.267 4.283 4.550 0.000 0.000 0.286 194 Y C 2.735 178.574 175.900 -0.101 0.000 1.145 194 Y CA 2.402 60.411 58.100 -0.151 0.000 1.148 194 Y CB -0.628 37.860 38.460 0.048 0.000 0.981 194 Y HN 0.054 nan 8.280 nan 0.000 0.507 195 T N 1.308 115.854 114.554 -0.014 0.000 2.720 195 T HA -0.238 4.112 4.350 0.001 0.000 0.268 195 T C 1.911 176.517 174.700 -0.158 0.000 1.037 195 T CA 2.073 64.123 62.100 -0.083 0.000 1.144 195 T CB -0.329 68.587 68.868 0.081 0.000 0.864 195 T HN 0.387 nan 8.240 nan 0.000 0.444 196 M N 0.803 120.326 119.600 -0.129 0.000 2.086 196 M HA -0.058 4.422 4.480 0.001 0.000 0.261 196 M C 2.837 179.089 176.300 -0.079 0.000 1.067 196 M CA 1.646 56.915 55.300 -0.051 0.000 1.116 196 M CB -0.466 32.175 32.600 0.067 0.000 1.348 196 M HN 0.307 nan 8.290 nan 0.000 0.407 197 A N 0.205 122.813 122.820 -0.354 0.000 1.933 197 A HA -0.154 4.166 4.320 0.001 0.000 0.218 197 A C 2.134 179.599 177.584 -0.199 0.000 1.175 197 A CA 1.474 53.341 52.037 -0.283 0.000 0.628 197 A CB -0.411 18.260 19.000 -0.547 0.000 0.814 197 A HN 0.264 nan 8.150 nan 0.000 0.444 198 K N -0.411 119.785 120.400 -0.340 0.000 2.097 198 K HA -0.074 4.246 4.320 0.001 0.000 0.205 198 K C 2.103 178.615 176.600 -0.147 0.000 1.050 198 K CA 1.193 57.308 56.287 -0.286 0.000 0.938 198 K CB -1.070 31.171 32.500 -0.430 0.000 0.718 198 K HN 0.469 nan 8.250 nan 0.000 0.442 199 G N 1.235 109.967 108.800 -0.114 0.000 2.418 199 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 199 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 199 G C 1.714 176.596 174.900 -0.030 0.000 1.158 199 G CA 1.233 46.300 45.100 -0.056 0.000 0.771 199 G HN 0.372 nan 8.290 nan 0.000 0.545 200 A N 0.333 123.151 122.820 -0.003 0.000 1.933 200 A HA 0.036 4.356 4.320 0.001 0.000 0.218 200 A C 2.344 179.919 177.584 -0.015 0.000 1.175 200 A CA 1.670 53.713 52.037 0.010 0.000 0.628 200 A CB -0.432 18.614 19.000 0.078 0.000 0.814 200 A HN 0.413 nan 8.150 nan 0.000 0.444 201 L N 0.069 121.275 121.223 -0.029 0.000 2.131 201 L HA -0.128 4.212 4.340 0.001 0.000 0.210 201 L C 2.120 178.970 176.870 -0.033 0.000 1.092 201 L CA 2.208 57.028 54.840 -0.033 0.000 0.759 201 L CB -0.625 41.403 42.059 -0.053 0.000 0.903 201 L HN 0.522 nan 8.230 nan 0.000 0.435 202 E N -0.974 119.203 120.200 -0.038 0.000 2.072 202 E HA -0.150 4.200 4.350 0.001 0.000 0.191 202 E C 2.078 178.663 176.600 -0.024 0.000 0.985 202 E CA 0.952 57.333 56.400 -0.032 0.000 0.801 202 E CB -0.459 29.221 29.700 -0.035 0.000 0.750 202 E HN 0.644 nan 8.360 nan 0.000 0.452 203 G N 1.184 109.971 108.800 -0.023 0.000 2.422 203 G HA2 -0.231 3.729 3.960 0.001 0.000 0.218 203 G HA3 -0.231 3.729 3.960 0.001 0.000 0.218 203 G C 1.541 176.433 174.900 -0.013 0.000 1.140 203 G CA 0.442 45.530 45.100 -0.020 0.000 0.775 203 G HN 0.151 nan 8.290 nan 0.000 0.545 204 L N 1.060 122.278 121.223 -0.008 0.000 2.056 204 L HA 0.021 4.361 4.340 0.001 0.000 0.207 204 L C 2.823 179.696 176.870 0.004 0.000 1.078 204 L CA 2.526 57.374 54.840 0.014 0.000 0.749 204 L CB -1.041 41.034 42.059 0.028 0.000 0.901 204 L HN 0.156 nan 8.230 nan 0.000 0.433 205 T N -0.173 114.374 114.554 -0.011 0.000 2.684 205 T HA -0.213 4.137 4.350 0.001 0.000 0.267 205 T C 2.022 176.712 174.700 -0.016 0.000 1.036 205 T CA 1.950 64.038 62.100 -0.020 0.000 1.148 205 T CB -0.227 68.626 68.868 -0.024 0.000 0.863 205 T HN 0.376 nan 8.240 nan 0.000 0.436 206 R N 0.445 120.936 120.500 -0.014 0.000 2.073 206 R HA 0.027 4.367 4.340 0.001 0.000 0.229 206 R C 2.984 179.280 176.300 -0.007 0.000 1.120 206 R CA 1.312 57.405 56.100 -0.013 0.000 0.967 206 R CB -0.473 29.819 30.300 -0.013 0.000 0.862 206 R HN 0.253 nan 8.270 nan 0.000 0.436 207 S N 0.404 116.104 115.700 0.000 0.000 2.368 207 S HA -0.096 4.374 4.470 0.001 0.000 0.224 207 S C 2.035 176.645 174.600 0.017 0.000 1.029 207 S CA 1.176 59.382 58.200 0.010 0.000 0.988 207 S CB -0.087 63.123 63.200 0.017 0.000 0.838 207 S HN 0.423 nan 8.310 nan 0.000 0.462 208 A N 1.432 124.263 122.820 0.018 0.000 1.902 208 A HA 0.199 4.519 4.320 0.001 0.000 0.217 208 A C 2.456 180.041 177.584 0.001 0.000 1.181 208 A CA 1.833 53.878 52.037 0.013 0.000 0.623 208 A CB -1.404 17.597 19.000 0.001 0.000 0.818 208 A HN 0.732 nan 8.150 nan 0.000 0.443 209 A N -0.473 122.342 122.820 -0.010 0.000 1.908 209 A HA -0.111 4.209 4.320 0.001 0.000 0.218 209 A C 2.182 179.757 177.584 -0.014 0.000 1.181 209 A CA 1.857 53.883 52.037 -0.017 0.000 0.627 209 A CB -0.637 18.347 19.000 -0.026 0.000 0.818 209 A HN 0.686 nan 8.150 nan 0.000 0.445 210 L N -0.477 120.740 121.223 -0.009 0.000 2.027 210 L HA -0.085 4.256 4.340 0.001 0.000 0.206 210 L C 2.312 179.183 176.870 0.002 0.000 1.074 210 L CA 2.528 57.364 54.840 -0.007 0.000 0.745 210 L CB -0.406 41.650 42.059 -0.005 0.000 0.898 210 L HN 0.561 nan 8.230 nan 0.000 0.433 211 E N -0.876 119.330 120.200 0.011 0.000 2.208 211 E HA -0.123 4.228 4.350 0.001 0.000 0.193 211 E C 1.929 178.542 176.600 0.021 0.000 0.988 211 E CA 0.721 57.132 56.400 0.019 0.000 0.828 211 E CB 0.025 29.744 29.700 0.031 0.000 0.763 211 E HN 0.560 nan 8.360 nan 0.000 0.478 212 L N -0.363 120.872 121.223 0.020 0.000 2.585 212 L HA 0.234 4.574 4.340 0.001 0.000 0.226 212 L C 2.280 179.164 176.870 0.024 0.000 1.113 212 L CA 0.213 55.069 54.840 0.026 0.000 0.876 212 L CB 0.034 42.114 42.059 0.034 0.000 1.072 212 L HN 0.101 nan 8.230 nan 0.000 0.468 213 A N 1.564 124.391 122.820 0.011 0.000 1.917 213 A HA -0.149 4.171 4.320 0.001 0.000 0.219 213 A C -0.039 177.555 177.584 0.017 0.000 1.182 213 A CA 1.744 53.784 52.037 0.005 0.000 0.633 213 A CB -1.655 17.336 19.000 -0.015 0.000 0.819 213 A HN 0.281 nan 8.150 nan 0.000 0.448 214 P HA -0.093 nan 4.420 nan 0.000 0.219 214 P C 0.928 178.247 177.300 0.030 0.000 1.146 214 P CA 0.829 63.941 63.100 0.020 0.000 0.808 214 P CB -0.080 31.629 31.700 0.014 0.000 0.779 215 L N -1.111 120.131 121.223 0.032 0.000 2.629 215 L HA 0.123 4.463 4.340 0.001 0.000 0.230 215 L C 0.437 177.357 176.870 0.085 0.000 1.151 215 L CA 0.155 55.018 54.840 0.037 0.000 0.924 215 L CB -0.746 41.311 42.059 -0.003 0.000 1.137 215 L HN 0.005 nan 8.230 nan 0.000 0.457 216 Q N -0.140 119.711 119.800 0.085 0.000 2.481 216 Q HA -0.214 4.127 4.340 0.001 0.000 0.272 216 Q C -0.104 175.998 176.000 0.170 0.000 1.157 216 Q CA 0.708 56.580 55.803 0.115 0.000 0.935 216 Q CB -1.879 26.941 28.738 0.135 0.000 1.338 216 Q HN 0.513 nan 8.270 nan 0.000 0.494 217 I N 1.546 122.196 120.570 0.133 0.000 2.304 217 I HA 0.206 4.376 4.170 0.001 0.000 0.291 217 I C 0.681 176.846 176.117 0.081 0.000 1.018 217 I CA -0.210 61.188 61.300 0.162 0.000 1.260 217 I CB 0.768 38.850 38.000 0.137 0.000 1.390 217 I HN 0.017 nan 8.210 nan 0.000 0.475 218 R N 5.262 125.805 120.500 0.073 0.000 2.410 218 R HA 0.643 4.984 4.340 0.001 0.000 0.288 218 R C -1.054 175.233 176.300 -0.023 0.000 1.051 218 R CA -0.703 55.403 56.100 0.011 0.000 1.021 218 R CB 1.624 31.925 30.300 0.003 0.000 1.032 218 R HN 0.336 nan 8.270 nan 0.000 0.481 219 V N 3.378 123.270 119.914 -0.037 0.000 2.488 219 V HA 0.325 4.445 4.120 0.001 0.000 0.293 219 V C -0.553 175.516 176.094 -0.043 0.000 1.027 219 V CA -0.922 61.346 62.300 -0.054 0.000 0.862 219 V CB 1.288 33.079 31.823 -0.053 0.000 1.008 219 V HN 0.790 nan 8.190 nan 0.000 0.428 220 N N 2.199 120.873 118.700 -0.043 0.000 2.577 220 N HA 0.763 5.503 4.740 0.001 0.000 0.285 220 N C -0.260 175.234 175.510 -0.027 0.000 1.309 220 N CA -0.411 52.623 53.050 -0.028 0.000 0.798 220 N CB 2.933 41.410 38.487 -0.016 0.000 1.463 220 N HN 0.767 nan 8.380 nan 0.000 0.518 221 G N -0.508 108.283 108.800 -0.015 0.000 2.519 221 G HA2 0.590 4.550 3.960 0.001 0.000 0.307 221 G HA3 0.590 4.550 3.960 0.001 0.000 0.307 221 G C -1.292 173.607 174.900 -0.001 0.000 1.266 221 G CA -0.339 44.752 45.100 -0.014 0.000 0.970 221 G HN 0.253 nan 8.290 nan 0.000 0.481 222 V N 0.545 120.458 119.914 -0.001 0.000 2.483 222 V HA 0.738 4.858 4.120 0.001 0.000 0.297 222 V C 0.392 176.488 176.094 0.003 0.000 1.027 222 V CA -0.486 61.820 62.300 0.009 0.000 0.855 222 V CB 1.815 33.648 31.823 0.016 0.000 0.995 222 V HN 1.048 nan 8.190 nan 0.000 0.424 223 G N 5.848 114.650 108.800 0.004 0.000 2.671 223 G HA2 0.658 4.619 3.960 0.001 0.000 0.318 223 G HA3 0.658 4.619 3.960 0.001 0.000 0.318 223 G C -2.967 171.937 174.900 0.006 0.000 1.250 223 G CA -1.468 43.632 45.100 0.000 0.000 1.028 223 G HN 0.482 nan 8.290 nan 0.000 0.501 224 P HA 0.219 nan 4.420 nan 0.000 0.272 224 P C 0.907 178.216 177.300 0.016 0.000 1.240 224 P CA 0.013 63.119 63.100 0.010 0.000 0.791 224 P CB 1.696 33.395 31.700 -0.001 0.000 0.978 225 G N 0.461 109.282 108.800 0.035 0.000 2.598 225 G HA2 0.283 4.243 3.960 0.001 0.000 0.225 225 G HA3 0.283 4.243 3.960 0.001 0.000 0.225 225 G C -0.545 174.392 174.900 0.060 0.000 1.631 225 G CA -0.095 45.057 45.100 0.086 0.000 0.821 225 G HN 0.363 nan 8.290 nan 0.000 0.610 226 L N 1.768 123.007 121.223 0.027 0.000 2.342 226 L HA 0.578 4.918 4.340 0.001 0.000 0.276 226 L C -1.004 175.848 176.870 -0.030 0.000 0.997 226 L CA -0.349 54.471 54.840 -0.035 0.000 0.838 226 L CB 2.246 44.235 42.059 -0.117 0.000 1.224 226 L HN 0.089 nan 8.230 nan 0.000 0.416 227 S N 1.344 117.032 115.700 -0.019 0.000 2.557 227 S HA 0.336 4.806 4.470 0.001 0.000 0.291 227 S C 0.133 174.750 174.600 0.028 0.000 1.116 227 S CA -0.651 57.552 58.200 0.004 0.000 0.992 227 S CB 2.143 65.344 63.200 0.003 0.000 1.028 227 S HN 0.648 nan 8.310 nan 0.000 0.484 228 V N 0.738 120.688 119.914 0.060 0.000 5.637 228 V HA -0.196 3.924 4.120 0.001 0.000 0.246 228 V C -0.027 176.151 176.094 0.140 0.000 0.678 228 V CA 0.081 62.443 62.300 0.104 0.000 0.578 228 V CB -2.250 29.615 31.823 0.070 0.000 0.235 228 V HN 0.727 nan 8.190 nan 0.000 0.609 229 L N 2.503 123.842 121.223 0.192 0.000 2.628 229 L HA 0.323 4.663 4.340 0.001 0.000 0.274 229 L C 0.757 177.859 176.870 0.387 0.000 1.209 229 L CA 0.683 55.677 54.840 0.257 0.000 0.930 229 L CB 0.817 43.008 42.059 0.220 0.000 1.183 229 L HN 0.471 nan 8.230 nan 0.000 0.492 230 V N 5.495 125.556 119.914 0.244 0.000 2.599 230 V HA 0.017 4.138 4.120 0.001 0.000 0.300 230 V C 0.776 176.979 176.094 0.181 0.000 1.034 230 V CA 0.318 62.719 62.300 0.169 0.000 1.115 230 V CB 0.451 32.354 31.823 0.134 0.000 0.934 230 V HN 0.926 nan 8.190 nan 0.000 0.485 231 D N 2.717 123.064 120.400 -0.089 0.000 2.525 231 D HA -0.020 4.620 4.640 0.001 0.000 0.229 231 D C 0.377 176.545 176.300 -0.220 0.000 1.202 231 D CA -0.367 53.381 54.000 -0.420 0.000 0.828 231 D CB 0.012 40.126 40.800 -1.144 0.000 1.008 231 D HN 0.694 nan 8.370 nan 0.000 0.493 232 D N 1.467 121.833 120.400 -0.058 0.000 2.767 232 D HA 0.112 4.753 4.640 0.001 0.000 0.231 232 D C 0.564 176.869 176.300 0.008 0.000 1.105 232 D CA -0.242 53.741 54.000 -0.027 0.000 1.024 232 D CB -0.430 40.375 40.800 0.008 0.000 1.123 232 D HN 0.473 nan 8.370 nan 0.000 0.470 233 M N -2.558 117.034 119.600 -0.013 0.000 3.012 233 M HA 0.506 4.986 4.480 0.001 0.000 0.272 233 M C -3.189 173.109 176.300 -0.003 0.000 1.187 233 M CA -1.767 53.543 55.300 0.017 0.000 0.813 233 M CB 1.092 33.729 32.600 0.062 0.000 1.626 233 M HN -0.386 nan 8.290 nan 0.000 0.507 234 P HA 0.252 nan 4.420 nan 0.000 0.265 234 P C -2.228 175.096 177.300 0.039 0.000 1.193 234 P CA -0.618 62.487 63.100 0.008 0.000 0.765 234 P CB -0.091 31.613 31.700 0.008 0.000 0.823 235 P HA -0.274 nan 4.420 nan 0.000 0.216 235 P C 1.206 178.591 177.300 0.143 0.000 1.154 235 P CA 2.066 65.224 63.100 0.096 0.000 0.865 235 P CB -0.240 31.490 31.700 0.049 0.000 0.789 236 A N -0.934 121.929 122.820 0.070 0.000 1.930 236 A HA -0.129 4.191 4.320 0.001 0.000 0.217 236 A C 2.342 179.934 177.584 0.014 0.000 1.175 236 A CA 1.628 53.691 52.037 0.044 0.000 0.627 236 A CB -1.577 17.436 19.000 0.022 0.000 0.815 236 A HN 0.052 nan 8.150 nan 0.000 0.443 237 V N -2.264 117.646 119.914 -0.006 0.000 2.358 237 V HA -0.234 3.886 4.120 0.001 0.000 0.246 237 V C 2.158 178.133 176.094 -0.198 0.000 1.047 237 V CA 1.785 64.014 62.300 -0.118 0.000 1.035 237 V CB -0.850 30.908 31.823 -0.109 0.000 0.658 237 V HN 0.857 nan 8.190 nan 0.000 0.452 238 W N 0.903 122.080 121.300 -0.204 0.000 2.358 238 W HA -0.115 4.545 4.660 0.001 0.000 0.303 238 W C 2.473 178.947 176.519 -0.075 0.000 1.208 238 W CA 1.643 58.905 57.345 -0.138 0.000 1.274 238 W CB -0.026 29.397 29.460 -0.062 0.000 1.138 238 W HN 0.105 nan 8.180 nan 0.000 0.515 239 E N -0.322 119.892 120.200 0.023 0.000 2.150 239 E HA -0.085 4.266 4.350 0.001 0.000 0.193 239 E C 2.330 178.844 176.600 -0.144 0.000 0.985 239 E CA 1.381 57.711 56.400 -0.117 0.000 0.814 239 E CB -0.910 28.804 29.700 0.024 0.000 0.752 239 E HN 0.399 nan 8.360 nan 0.000 0.466 240 G N -0.318 108.425 108.800 -0.095 0.000 2.402 240 G HA2 -0.248 3.713 3.960 0.001 0.000 0.216 240 G HA3 -0.248 3.713 3.960 0.001 0.000 0.216 240 G C 1.442 176.333 174.900 -0.015 0.000 1.162 240 G CA 0.881 45.947 45.100 -0.056 0.000 0.777 240 G HN 0.395 nan 8.290 nan 0.000 0.539 241 H N 0.816 119.797 119.070 -0.148 0.000 2.293 241 H HA -0.072 4.484 4.556 0.001 0.000 0.300 241 H C 2.931 178.071 175.328 -0.312 0.000 1.082 241 H CA 1.240 57.178 56.048 -0.184 0.000 1.308 241 H CB 0.183 29.854 29.762 -0.151 0.000 1.375 241 H HN 0.352 nan 8.280 nan 0.000 0.495 242 R N 0.729 121.052 120.500 -0.296 0.000 2.148 242 R HA -0.056 4.284 4.340 0.001 0.000 0.223 242 R C 2.366 178.493 176.300 -0.289 0.000 1.088 242 R CA 1.156 57.026 56.100 -0.382 0.000 0.985 242 R CB -0.339 29.639 30.300 -0.535 0.000 0.880 242 R HN 0.192 nan 8.270 nan 0.000 0.451 243 S N 1.010 116.583 115.700 -0.212 0.000 2.469 243 S HA -0.059 4.411 4.470 0.001 0.000 0.238 243 S C 1.486 176.006 174.600 -0.134 0.000 0.998 243 S CA 0.607 58.723 58.200 -0.141 0.000 0.957 243 S CB -0.042 63.103 63.200 -0.091 0.000 0.764 243 S HN 0.149 nan 8.310 nan 0.000 0.514 244 K N 1.220 121.511 120.400 -0.181 0.000 2.288 244 K HA 0.206 4.527 4.320 0.001 0.000 0.201 244 K C 0.444 176.902 176.600 -0.237 0.000 1.048 244 K CA 0.184 56.371 56.287 -0.166 0.000 0.956 244 K CB -0.806 31.606 32.500 -0.146 0.000 0.746 244 K HN 0.365 nan 8.250 nan 0.000 0.461 245 V N 4.146 123.838 119.914 -0.370 0.000 2.450 245 V HA -0.014 4.106 4.120 0.001 0.000 0.281 245 V C -1.459 174.552 176.094 -0.138 0.000 1.019 245 V CA -0.729 61.396 62.300 -0.292 0.000 1.062 245 V CB 0.693 32.342 31.823 -0.290 0.000 0.979 245 V HN 0.050 nan 8.190 nan 0.000 0.477 246 P HA -0.117 nan 4.420 nan 0.000 0.215 246 P C 0.428 177.642 177.300 -0.142 0.000 1.157 246 P CA 0.671 63.724 63.100 -0.079 0.000 0.868 246 P CB 0.172 31.843 31.700 -0.049 0.000 0.788 247 L N -0.288 120.800 121.223 -0.225 0.000 2.325 247 L HA 0.158 4.498 4.340 0.001 0.000 0.284 247 L C -0.098 176.494 176.870 -0.463 0.000 1.089 247 L CA -0.194 54.360 54.840 -0.477 0.000 0.836 247 L CB -1.099 40.578 42.059 -0.636 0.000 1.184 247 L HN 0.143 nan 8.230 nan 0.000 0.444 248 Y N 2.134 122.407 120.300 -0.046 0.000 4.779 248 Y HA -0.359 4.191 4.550 0.001 0.000 0.284 248 Y C 1.142 176.999 175.900 -0.072 0.000 0.973 248 Y CA 0.662 58.731 58.100 -0.052 0.000 1.792 248 Y CB -2.297 36.134 38.460 -0.049 0.000 1.120 248 Y HN 0.716 nan 8.280 nan 0.000 0.450 249 Q N -0.496 119.307 119.800 0.006 0.000 2.468 249 Q HA -0.218 4.122 4.340 0.001 0.000 0.289 249 Q C 0.247 176.194 176.000 -0.090 0.000 1.299 249 Q CA 1.733 57.501 55.803 -0.059 0.000 0.838 249 Q CB -1.182 27.529 28.738 -0.044 0.000 1.195 249 Q HN 0.850 nan 8.270 nan 0.000 0.456 250 R N -1.280 119.172 120.500 -0.079 0.000 2.734 250 R HA 0.609 4.950 4.340 0.001 0.000 0.271 250 R C -1.349 174.876 176.300 -0.124 0.000 1.021 250 R CA -0.875 55.146 56.100 -0.132 0.000 0.893 250 R CB 1.056 31.316 30.300 -0.068 0.000 1.244 250 R HN 0.005 nan 8.270 nan 0.000 0.464 251 D N 1.093 121.392 120.400 -0.169 0.000 2.360 251 D HA 0.089 4.730 4.640 0.001 0.000 0.242 251 D C -0.127 176.160 176.300 -0.021 0.000 1.184 251 D CA -0.320 53.616 54.000 -0.106 0.000 0.930 251 D CB 1.121 41.860 40.800 -0.101 0.000 1.161 251 D HN 0.612 nan 8.370 nan 0.000 0.447 252 S N -0.367 115.336 115.700 0.005 0.000 2.669 252 S HA 0.412 4.883 4.470 0.001 0.000 0.270 252 S C 0.279 174.898 174.600 0.031 0.000 1.225 252 S CA -0.649 57.570 58.200 0.031 0.000 0.991 252 S CB 0.816 64.039 63.200 0.038 0.000 0.987 252 S HN 0.692 nan 8.310 nan 0.000 0.552 253 S N 0.547 116.264 115.700 0.027 0.000 2.652 253 S HA 0.648 5.118 4.470 0.001 0.000 0.270 253 S C 1.292 175.908 174.600 0.027 0.000 1.243 253 S CA -0.443 57.773 58.200 0.027 0.000 0.999 253 S CB 0.765 63.973 63.200 0.013 0.000 0.973 253 S HN 1.318 nan 8.310 nan 0.000 0.544 254 A N 1.429 124.265 122.820 0.027 0.000 1.933 254 A HA 0.158 4.479 4.320 0.001 0.000 0.218 254 A C 2.351 179.949 177.584 0.024 0.000 1.175 254 A CA 1.747 53.799 52.037 0.025 0.000 0.628 254 A CB -1.657 17.358 19.000 0.025 0.000 0.814 254 A HN 1.349 nan 8.150 nan 0.000 0.444 255 A N -0.181 122.652 122.820 0.022 0.000 1.933 255 A HA -0.168 4.152 4.320 0.001 0.000 0.218 255 A C 1.849 179.448 177.584 0.025 0.000 1.175 255 A CA 1.601 53.652 52.037 0.023 0.000 0.628 255 A CB -0.542 18.469 19.000 0.018 0.000 0.814 255 A HN 0.628 nan 8.150 nan 0.000 0.444 256 E N -0.579 119.636 120.200 0.024 0.000 2.209 256 E HA -0.125 4.226 4.350 0.001 0.000 0.196 256 E C 1.787 178.407 176.600 0.034 0.000 0.993 256 E CA 1.252 57.671 56.400 0.031 0.000 0.819 256 E CB -0.128 29.596 29.700 0.038 0.000 0.745 256 E HN 0.476 nan 8.360 nan 0.000 0.477 257 V N 0.341 120.273 119.914 0.031 0.000 2.436 257 V HA -0.174 3.947 4.120 0.001 0.000 0.240 257 V C 2.385 178.499 176.094 0.033 0.000 1.040 257 V CA 1.477 63.795 62.300 0.030 0.000 1.052 257 V CB -0.166 31.672 31.823 0.024 0.000 0.707 257 V HN 0.331 nan 8.190 nan 0.000 0.469 258 S N 0.260 115.979 115.700 0.030 0.000 2.383 258 S HA -0.285 4.186 4.470 0.001 0.000 0.229 258 S C 1.613 176.238 174.600 0.042 0.000 1.030 258 S CA 1.835 60.053 58.200 0.030 0.000 1.002 258 S CB -0.644 62.572 63.200 0.026 0.000 0.829 258 S HN 0.561 nan 8.310 nan 0.000 0.467 259 D N 1.430 121.859 120.400 0.047 0.000 2.182 259 D HA -0.046 4.595 4.640 0.001 0.000 0.201 259 D C 2.069 178.428 176.300 0.098 0.000 0.986 259 D CA 1.078 55.116 54.000 0.064 0.000 0.847 259 D CB -0.471 40.358 40.800 0.048 0.000 0.942 259 D HN 0.393 nan 8.370 nan 0.000 0.467 260 V N 0.503 120.468 119.914 0.085 0.000 2.358 260 V HA -0.188 3.932 4.120 0.001 0.000 0.246 260 V C 2.670 178.849 176.094 0.142 0.000 1.047 260 V CA 0.913 63.285 62.300 0.120 0.000 1.035 260 V CB -0.456 31.413 31.823 0.078 0.000 0.658 260 V HN 0.055 nan 8.190 nan 0.000 0.452 261 V N -0.183 119.778 119.914 0.078 0.000 2.295 261 V HA -0.257 3.863 4.120 0.001 0.000 0.246 261 V C 2.290 178.401 176.094 0.027 0.000 1.049 261 V CA 2.063 64.386 62.300 0.039 0.000 1.024 261 V CB -0.558 31.270 31.823 0.008 0.000 0.648 261 V HN 0.398 nan 8.190 nan 0.000 0.447 262 I N -0.685 119.913 120.570 0.046 0.000 2.226 262 I HA -0.225 3.945 4.170 0.001 0.000 0.245 262 I C 2.167 178.328 176.117 0.074 0.000 1.100 262 I CA 1.623 62.946 61.300 0.038 0.000 1.374 262 I CB -0.654 37.381 38.000 0.059 0.000 1.057 262 I HN 0.335 nan 8.210 nan 0.000 0.413 263 F N 0.937 120.895 119.950 0.015 0.000 2.095 263 F HA -0.230 4.298 4.527 0.001 0.000 0.298 263 F C 2.193 178.008 175.800 0.025 0.000 1.104 263 F CA 1.714 59.728 58.000 0.023 0.000 1.232 263 F CB -0.499 38.514 39.000 0.022 0.000 0.987 263 F HN -0.054 nan 8.300 nan 0.000 0.475 264 L N -0.723 120.430 121.223 -0.117 0.000 2.187 264 L HA -0.283 4.058 4.340 0.001 0.000 0.213 264 L C 2.389 179.141 176.870 -0.196 0.000 1.100 264 L CA 1.041 55.764 54.840 -0.195 0.000 0.765 264 L CB -0.937 41.112 42.059 -0.017 0.000 0.904 264 L HN 0.300 nan 8.230 nan 0.000 0.437 265 C N -0.810 118.409 119.300 -0.134 0.000 2.514 265 C HA 0.019 4.479 4.460 0.001 0.000 0.271 265 C C 1.905 176.858 174.990 -0.060 0.000 1.399 265 C CA -0.133 58.837 59.018 -0.079 0.000 1.765 265 C CB -0.887 26.803 27.740 -0.082 0.000 1.893 265 C HN 0.574 nan 8.230 nan 0.000 0.531 266 S N 1.457 117.070 115.700 -0.145 0.000 2.579 266 S HA 0.111 4.581 4.470 0.001 0.000 0.275 266 S C 1.179 175.690 174.600 -0.147 0.000 1.345 266 S CA 0.402 58.531 58.200 -0.118 0.000 1.031 266 S CB 0.819 63.942 63.200 -0.128 0.000 0.892 266 S HN 0.598 nan 8.310 nan 0.000 0.529 267 S N 1.824 117.480 115.700 -0.074 0.000 2.469 267 S HA -0.079 4.391 4.470 0.001 0.000 0.238 267 S C 1.344 175.908 174.600 -0.060 0.000 0.998 267 S CA 0.645 58.813 58.200 -0.055 0.000 0.957 267 S CB -0.501 62.681 63.200 -0.030 0.000 0.764 267 S HN 0.798 nan 8.310 nan 0.000 0.514 268 K N 1.099 121.445 120.400 -0.090 0.000 2.365 268 K HA 0.194 4.514 4.320 0.001 0.000 0.199 268 K C 1.483 178.019 176.600 -0.106 0.000 1.045 268 K CA 0.840 57.102 56.287 -0.042 0.000 0.962 268 K CB -0.169 32.373 32.500 0.071 0.000 0.759 268 K HN 0.513 nan 8.250 nan 0.000 0.469 269 A N 1.608 124.243 122.820 -0.308 0.000 2.507 269 A HA 0.023 4.343 4.320 0.001 0.000 0.270 269 A C 1.435 178.966 177.584 -0.089 0.000 1.318 269 A CA -0.244 51.623 52.037 -0.284 0.000 0.924 269 A CB -0.246 18.370 19.000 -0.639 0.000 1.061 269 A HN 0.269 nan 8.150 nan 0.000 0.516 270 K N -1.578 118.808 120.400 -0.023 0.000 2.442 270 K HA -0.138 4.183 4.320 0.001 0.000 0.198 270 K C 1.058 177.717 176.600 0.099 0.000 1.044 270 K CA 1.393 57.699 56.287 0.031 0.000 0.948 270 K CB -0.338 32.187 32.500 0.042 0.000 0.762 270 K HN 0.404 nan 8.250 nan 0.000 0.472 271 Y N 1.456 121.753 120.300 -0.005 0.000 2.457 271 Y HA 0.341 4.892 4.550 0.000 0.000 0.263 271 Y C 0.107 176.015 175.900 0.014 0.000 1.164 271 Y CA -0.851 57.255 58.100 0.011 0.000 1.274 271 Y CB 0.508 38.979 38.460 0.019 0.000 1.097 271 Y HN -0.090 nan 8.280 nan 0.000 0.523 272 I N 0.706 121.299 120.570 0.039 0.000 2.342 272 I HA 0.269 4.439 4.170 0.001 0.000 0.291 272 I C 0.135 176.223 176.117 -0.049 0.000 1.010 272 I CA -0.022 61.280 61.300 0.004 0.000 1.308 272 I CB 1.295 39.321 38.000 0.044 0.000 1.400 272 I HN -0.094 nan 8.210 nan 0.000 0.488 273 T N 3.323 117.837 114.554 -0.067 0.000 2.957 273 T HA 0.492 4.842 4.350 0.001 0.000 0.336 273 T C 0.261 174.932 174.700 -0.049 0.000 1.462 273 T CA 0.259 62.322 62.100 -0.061 0.000 1.073 273 T CB 1.387 70.208 68.868 -0.080 0.000 1.319 273 T HN 0.986 nan 8.240 nan 0.000 0.485 274 G N 2.336 111.115 108.800 -0.035 0.000 2.153 274 G HA2 -0.191 3.770 3.960 0.001 0.000 0.252 274 G HA3 -0.191 3.770 3.960 0.001 0.000 0.252 274 G C 0.209 175.098 174.900 -0.018 0.000 0.994 274 G CA 1.065 46.149 45.100 -0.027 0.000 0.698 274 G HN 1.527 nan 8.290 nan 0.000 0.521 275 T N -2.593 111.954 114.554 -0.012 0.000 2.885 275 T HA 0.597 4.947 4.350 0.001 0.000 0.285 275 T C -0.031 174.670 174.700 0.001 0.000 1.019 275 T CA -0.364 61.736 62.100 -0.001 0.000 1.010 275 T CB 2.315 71.190 68.868 0.012 0.000 1.022 275 T HN 0.599 nan 8.240 nan 0.000 0.466 276 C N 3.658 122.959 119.300 0.001 0.000 2.264 276 C HA 0.631 5.091 4.460 0.001 0.000 0.324 276 C C 0.170 175.166 174.990 0.009 0.000 1.267 276 C CA -0.762 58.257 59.018 0.000 0.000 1.618 276 C CB -0.090 27.644 27.740 -0.009 0.000 2.278 276 C HN 0.808 nan 8.230 nan 0.000 0.499 277 V N 5.075 124.999 119.914 0.017 0.000 2.364 277 V HA 0.234 4.355 4.120 0.001 0.000 0.272 277 V C 0.274 176.379 176.094 0.017 0.000 1.036 277 V CA -0.410 61.905 62.300 0.025 0.000 0.880 277 V CB 0.719 32.570 31.823 0.046 0.000 0.991 277 V HN 0.772 nan 8.190 nan 0.000 0.460 278 K N 3.423 123.830 120.400 0.011 0.000 2.322 278 K HA 0.451 4.771 4.320 0.001 0.000 0.283 278 K C -0.569 176.039 176.600 0.013 0.000 1.042 278 K CA -0.208 56.084 56.287 0.008 0.000 0.958 278 K CB 1.281 33.782 32.500 0.002 0.000 0.984 278 K HN 0.481 nan 8.250 nan 0.000 0.473 279 V N 4.261 124.185 119.914 0.017 0.000 2.313 279 V HA 0.056 4.176 4.120 0.001 0.000 0.262 279 V C -0.410 175.699 176.094 0.025 0.000 1.011 279 V CA -0.472 61.841 62.300 0.021 0.000 0.858 279 V CB 0.442 32.281 31.823 0.026 0.000 1.104 279 V HN 0.914 nan 8.190 nan 0.000 0.456 280 D N 1.288 121.703 120.400 0.025 0.000 2.539 280 D HA 0.143 4.784 4.640 0.001 0.000 0.232 280 D C 1.339 177.659 176.300 0.035 0.000 1.256 280 D CA 0.379 54.406 54.000 0.045 0.000 0.810 280 D CB 0.665 41.504 40.800 0.065 0.000 1.090 280 D HN 0.582 nan 8.370 nan 0.000 0.519 281 G N 0.707 109.503 108.800 -0.007 0.000 2.321 281 G HA2 -0.076 3.885 3.960 0.001 0.000 0.287 281 G HA3 -0.076 3.885 3.960 0.001 0.000 0.287 281 G C 1.258 176.123 174.900 -0.058 0.000 1.018 281 G CA 0.760 45.817 45.100 -0.071 0.000 0.855 281 G HN 1.430 nan 8.290 nan 0.000 0.507 282 G N -1.952 106.841 108.800 -0.012 0.000 2.148 282 G HA2 -0.312 3.648 3.960 0.001 0.000 0.254 282 G HA3 -0.312 3.648 3.960 0.001 0.000 0.254 282 G C 0.932 175.879 174.900 0.078 0.000 0.981 282 G CA 1.120 46.223 45.100 0.006 0.000 0.670 282 G HN 1.362 nan 8.290 nan 0.000 0.528 283 Y N 2.527 122.791 120.300 -0.061 0.000 2.207 283 Y HA -0.149 4.401 4.550 0.001 0.000 0.287 283 Y C 2.810 178.682 175.900 -0.047 0.000 1.156 283 Y CA 2.131 60.197 58.100 -0.056 0.000 1.182 283 Y CB -0.595 37.829 38.460 -0.060 0.000 0.979 283 Y HN 0.639 nan 8.280 nan 0.000 0.521 284 S N -0.716 114.949 115.700 -0.060 0.000 2.547 284 S HA -0.089 4.382 4.470 0.001 0.000 0.235 284 S C 1.715 176.261 174.600 -0.090 0.000 0.980 284 S CA 0.975 59.091 58.200 -0.140 0.000 0.941 284 S CB -0.860 62.286 63.200 -0.090 0.000 0.763 284 S HN 0.484 nan 8.310 nan 0.000 0.532 285 L N 2.047 123.245 121.223 -0.041 0.000 2.558 285 L HA 0.137 4.478 4.340 0.001 0.000 0.225 285 L C 1.399 178.255 176.870 -0.024 0.000 1.128 285 L CA 0.326 55.149 54.840 -0.028 0.000 0.868 285 L CB -0.931 41.120 42.059 -0.014 0.000 1.006 285 L HN 0.437 nan 8.230 nan 0.000 0.454 286 T N -0.473 114.066 114.554 -0.026 0.000 2.874 286 T HA 0.520 4.871 4.350 0.001 0.000 0.281 286 T C 0.053 174.729 174.700 -0.042 0.000 0.994 286 T CA -0.751 61.345 62.100 -0.007 0.000 1.015 286 T CB 1.556 70.466 68.868 0.071 0.000 1.028 286 T HN 0.323 nan 8.240 nan 0.000 0.523 287 R N 0.158 120.648 120.500 -0.017 0.000 2.808 287 R HA 0.793 5.134 4.340 0.001 0.000 0.272 287 R C -0.288 176.009 176.300 -0.004 0.000 0.995 287 R CA -1.280 54.807 56.100 -0.022 0.000 0.917 287 R CB 1.254 31.544 30.300 -0.017 0.000 1.217 287 R HN 0.775 nan 8.270 nan 0.000 0.471 288 A N 0.000 122.817 122.820 -0.006 0.000 2.254 288 A HA 0.000 4.320 4.320 0.001 0.000 0.244 288 A CA 0.000 52.041 52.037 0.008 0.000 0.836 288 A CB 0.000 19.003 19.000 0.006 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486