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 2iou_1_B DATA FIRST_RESID 5 DATA SEQUENCE VQFRGGTTAQ HATFTGAARE ITVDTDKNTV VVHDGATAGG FPLARHDLVK DATA SEQUENCE TAFIKADKSA VAFTRTGNAT ASIKAGTIVE VNGKLVQFTA DTAITMPALT DATA SEQUENCE AGTDYAIYVC DDGTVRADSN FSAPTGYTST TARKVGGFHY APGSNAAAQA DATA SEQUENCE GGNTTAQINE YSLWDIKFRP AALDPRGMTL VAGAFWADIY LLGVNHLTDG DATA SEQUENCE TSKYNVTIAD GSASPKKSTK FGGDGSAAYS DGAWYNFAEV MTHHGKRLPN DATA SEQUENCE YNEFQALAFG TTEATSSGGT DVPTTGVNGT GATSAWNIFT SKWGVVQASG DATA SEQUENCE CLWTWGNEFG GVNGASEYTA NTGGRGSVYA QPAAALFGGA WNGTSLSGSR DATA SEQUENCE AALWYSGPSF SFAFFGARGV CDHLIL 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.081 176.094 -0.022 0.000 1.182 5 V CA 0.000 62.272 62.300 -0.046 0.000 1.235 5 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 6 Q N 3.738 123.495 119.800 -0.071 0.000 2.356 6 Q HA 0.738 5.078 4.340 -0.000 0.000 0.270 6 Q C -1.482 174.505 176.000 -0.022 0.000 1.058 6 Q CA -0.488 55.349 55.803 0.056 0.000 0.802 6 Q CB 3.100 31.876 28.738 0.064 0.000 1.303 6 Q HN 0.680 nan 8.270 nan 0.000 0.444 7 F N 0.999 120.961 119.950 0.019 0.000 2.410 7 F HA 0.415 4.942 4.527 -0.000 0.000 0.349 7 F C 0.697 176.504 175.800 0.012 0.000 1.117 7 F CA -0.948 57.066 58.000 0.024 0.000 1.104 7 F CB 0.924 39.952 39.000 0.046 0.000 1.122 7 F HN 0.201 nan 8.300 nan 0.000 0.483 8 R N 2.178 122.759 120.500 0.136 0.000 2.298 8 R HA 0.504 4.844 4.340 -0.000 0.000 0.310 8 R C 0.025 176.334 176.300 0.015 0.000 1.068 8 R CA -0.105 56.021 56.100 0.044 0.000 0.957 8 R CB 0.689 30.971 30.300 -0.031 0.000 1.003 8 R HN 0.958 nan 8.270 nan 0.000 0.454 9 G N 1.209 110.020 108.800 0.019 0.000 2.818 9 G HA2 0.641 4.601 3.960 -0.000 0.000 0.286 9 G HA3 0.641 4.601 3.960 -0.000 0.000 0.286 9 G C -0.857 174.007 174.900 -0.059 0.000 1.364 9 G CA -0.427 44.657 45.100 -0.027 0.000 0.938 9 G HN 0.689 nan 8.290 nan 0.000 0.490 10 G N -1.393 107.350 108.800 -0.095 0.000 3.252 10 G HA2 0.654 4.614 3.960 -0.000 0.000 0.181 10 G HA3 0.654 4.614 3.960 -0.000 0.000 0.181 10 G C 0.330 175.305 174.900 0.125 0.000 1.187 10 G CA 0.493 45.569 45.100 -0.041 0.000 0.886 10 G HN 1.127 nan 8.290 nan 0.000 0.615 11 T N -2.210 112.398 114.554 0.089 0.000 2.754 11 T HA 0.337 4.687 4.350 -0.000 0.000 0.286 11 T C 1.422 176.262 174.700 0.233 0.000 0.997 11 T CA 0.751 62.924 62.100 0.122 0.000 0.982 11 T CB 0.783 69.688 68.868 0.061 0.000 1.027 11 T HN 0.273 nan 8.240 nan 0.000 0.529 12 T N 0.762 115.400 114.554 0.139 0.000 2.867 12 T HA 0.026 4.376 4.350 -0.000 0.000 0.268 12 T C 2.401 177.177 174.700 0.127 0.000 1.057 12 T CA 1.000 63.170 62.100 0.116 0.000 1.136 12 T CB -0.763 68.127 68.868 0.037 0.000 0.874 12 T HN 0.764 nan 8.240 nan 0.000 0.466 13 A N 1.789 124.662 122.820 0.089 0.000 1.865 13 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 13 A C 2.338 179.969 177.584 0.078 0.000 1.191 13 A CA 1.629 53.706 52.037 0.068 0.000 0.623 13 A CB -0.790 18.235 19.000 0.043 0.000 0.826 13 A HN 0.508 nan 8.150 nan 0.000 0.444 14 Q N -1.333 118.506 119.800 0.065 0.000 2.077 14 Q HA -0.272 4.068 4.340 -0.000 0.000 0.206 14 Q C 2.019 178.050 176.000 0.053 0.000 0.989 14 Q CA 2.119 57.930 55.803 0.013 0.000 0.853 14 Q CB -0.367 28.325 28.738 -0.077 0.000 0.907 14 Q HN 0.872 nan 8.270 nan 0.000 0.418 15 H N -0.125 118.994 119.070 0.082 0.000 2.422 15 H HA -0.118 4.438 4.556 -0.000 0.000 0.298 15 H C 1.967 177.396 175.328 0.169 0.000 1.098 15 H CA 1.276 57.432 56.048 0.181 0.000 1.315 15 H CB -0.147 29.701 29.762 0.144 0.000 1.382 15 H HN 0.368 nan 8.280 nan 0.000 0.523 16 A N 0.011 122.954 122.820 0.204 0.000 1.917 16 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 16 A C 2.433 180.074 177.584 0.095 0.000 1.182 16 A CA 2.443 54.550 52.037 0.116 0.000 0.633 16 A CB -0.958 18.087 19.000 0.075 0.000 0.819 16 A HN 0.609 nan 8.150 nan 0.000 0.448 17 T N -4.534 110.084 114.554 0.107 0.000 3.057 17 T HA 0.230 4.580 4.350 -0.000 0.000 0.254 17 T C 0.453 175.222 174.700 0.114 0.000 1.094 17 T CA -0.000 62.150 62.100 0.083 0.000 1.088 17 T CB -0.327 68.581 68.868 0.065 0.000 0.934 17 T HN 0.210 nan 8.240 nan 0.000 0.497 18 F N 3.568 123.519 119.950 0.002 0.000 2.495 18 F HA 0.460 4.987 4.527 -0.000 0.000 0.365 18 F C -0.406 175.410 175.800 0.026 0.000 1.090 18 F CA -0.351 57.639 58.000 -0.017 0.000 1.235 18 F CB 0.729 39.682 39.000 -0.079 0.000 1.119 18 F HN -0.098 nan 8.300 nan 0.000 0.562 19 T N 6.265 120.343 114.554 -0.794 0.000 2.864 19 T HA 0.469 4.819 4.350 -0.000 0.000 0.310 19 T C 0.476 174.477 174.700 -1.164 0.000 1.040 19 T CA -0.420 61.259 62.100 -0.702 0.000 0.977 19 T CB 0.623 69.309 68.868 -0.303 0.000 0.976 19 T HN 0.929 nan 8.240 nan 0.000 0.459 20 G N 1.999 110.000 108.800 -1.332 0.000 2.684 20 G HA2 0.537 4.497 3.960 -0.000 0.000 0.255 20 G HA3 0.537 4.497 3.960 -0.000 0.000 0.255 20 G C 0.063 174.772 174.900 -0.319 0.000 1.219 20 G CA -0.602 43.905 45.100 -0.988 0.000 0.901 20 G HN 0.915 nan 8.290 nan 0.000 0.548 21 A N -0.487 122.253 122.820 -0.134 0.000 2.302 21 A HA 0.696 5.016 4.320 -0.000 0.000 0.285 21 A C 0.906 178.524 177.584 0.057 0.000 1.105 21 A CA 0.177 52.200 52.037 -0.023 0.000 0.816 21 A CB 0.374 19.375 19.000 0.001 0.000 1.067 21 A HN 2.054 nan 8.150 nan 0.000 0.489 22 A N 1.903 124.758 122.820 0.058 0.000 2.558 22 A HA 0.324 4.644 4.320 -0.000 0.000 0.262 22 A C 1.112 178.749 177.584 0.088 0.000 1.049 22 A CA 0.949 53.034 52.037 0.080 0.000 0.804 22 A CB -0.736 18.295 19.000 0.053 0.000 0.957 22 A HN 1.333 nan 8.150 nan 0.000 0.520 23 R N 0.122 120.692 120.500 0.116 0.000 3.804 23 R HA -0.132 4.208 4.340 -0.000 0.000 0.459 23 R C 0.126 176.512 176.300 0.143 0.000 1.009 23 R CA 1.233 57.400 56.100 0.111 0.000 1.210 23 R CB -1.888 28.458 30.300 0.075 0.000 1.860 23 R HN 0.870 nan 8.270 nan 0.000 0.526 24 E N 1.363 121.670 120.200 0.179 0.000 2.349 24 E HA 0.466 4.816 4.350 -0.000 0.000 0.265 24 E C -0.476 176.323 176.600 0.331 0.000 1.064 24 E CA -0.290 56.235 56.400 0.207 0.000 0.886 24 E CB 0.699 30.479 29.700 0.133 0.000 1.036 24 E HN 0.167 nan 8.360 nan 0.000 0.413 25 I N 3.197 123.955 120.570 0.313 0.000 2.468 25 I HA 0.153 4.323 4.170 -0.000 0.000 0.284 25 I C -0.033 176.269 176.117 0.308 0.000 1.038 25 I CA -0.431 61.050 61.300 0.302 0.000 1.083 25 I CB 1.829 39.923 38.000 0.157 0.000 1.223 25 I HN 0.518 nan 8.210 nan 0.000 0.443 26 T N 2.651 117.443 114.554 0.397 0.000 2.937 26 T HA 0.737 5.087 4.350 -0.000 0.000 0.283 26 T C -0.435 174.413 174.700 0.248 0.000 1.012 26 T CA -0.814 61.501 62.100 0.358 0.000 0.997 26 T CB 2.251 71.419 68.868 0.499 0.000 1.136 26 T HN 0.130 nan 8.240 nan 0.000 0.551 27 V N 1.559 121.610 119.914 0.228 0.000 2.444 27 V HA 0.345 4.465 4.120 -0.000 0.000 0.294 27 V C -0.507 175.688 176.094 0.169 0.000 1.022 27 V CA -0.827 61.544 62.300 0.118 0.000 0.850 27 V CB 1.508 33.367 31.823 0.060 0.000 0.992 27 V HN 1.008 nan 8.190 nan 0.000 0.426 28 D N 3.660 124.053 120.400 -0.012 0.000 2.374 28 D HA 0.069 4.709 4.640 -0.000 0.000 0.240 28 D C 1.356 177.665 176.300 0.014 0.000 1.229 28 D CA 0.040 53.999 54.000 -0.069 0.000 0.895 28 D CB 1.616 42.245 40.800 -0.285 0.000 1.046 28 D HN 0.730 nan 8.370 nan 0.000 0.498 29 T N 0.239 114.836 114.554 0.070 0.000 3.160 29 T HA -0.051 4.299 4.350 -0.000 0.000 0.257 29 T C 0.904 175.621 174.700 0.029 0.000 1.147 29 T CA 0.274 62.401 62.100 0.045 0.000 1.064 29 T CB 0.364 69.263 68.868 0.050 0.000 0.949 29 T HN 0.178 nan 8.240 nan 0.000 0.526 30 D N 1.723 122.138 120.400 0.025 0.000 2.201 30 D HA 0.085 4.725 4.640 -0.000 0.000 0.209 30 D C 2.074 178.375 176.300 0.002 0.000 0.961 30 D CA 0.810 54.819 54.000 0.015 0.000 0.861 30 D CB 0.097 40.907 40.800 0.018 0.000 0.997 30 D HN 0.437 nan 8.370 nan 0.000 0.486 31 K N 0.300 120.692 120.400 -0.013 0.000 2.323 31 K HA 0.107 4.427 4.320 -0.000 0.000 0.197 31 K C -0.085 176.507 176.600 -0.013 0.000 1.043 31 K CA -0.012 56.263 56.287 -0.020 0.000 0.997 31 K CB 0.324 32.798 32.500 -0.042 0.000 0.807 31 K HN 0.072 nan 8.250 nan 0.000 0.497 32 N N 1.595 120.288 118.700 -0.010 0.000 2.708 32 N HA -0.158 4.582 4.740 -0.000 0.000 0.255 32 N C -0.886 174.614 175.510 -0.016 0.000 1.046 32 N CA 0.563 53.609 53.050 -0.006 0.000 0.715 32 N CB -0.664 37.825 38.487 0.003 0.000 0.895 32 N HN 0.196 nan 8.380 nan 0.000 0.545 33 T N -0.710 113.825 114.554 -0.032 0.000 2.868 33 T HA 0.438 4.788 4.350 -0.000 0.000 0.306 33 T C -0.426 174.241 174.700 -0.056 0.000 1.224 33 T CA -0.470 61.605 62.100 -0.041 0.000 1.012 33 T CB 2.034 70.877 68.868 -0.041 0.000 1.221 33 T HN -0.034 nan 8.240 nan 0.000 0.499 34 V N 2.900 122.781 119.914 -0.055 0.000 2.732 34 V HA 0.527 4.647 4.120 -0.000 0.000 0.297 34 V C -0.200 175.870 176.094 -0.041 0.000 1.060 34 V CA -0.213 62.054 62.300 -0.055 0.000 1.038 34 V CB 1.556 33.337 31.823 -0.071 0.000 1.003 34 V HN 0.690 nan 8.190 nan 0.000 0.481 35 V N 5.203 125.114 119.914 -0.005 0.000 2.483 35 V HA 0.381 4.501 4.120 -0.000 0.000 0.297 35 V C -0.183 175.899 176.094 -0.020 0.000 1.027 35 V CA -0.626 61.647 62.300 -0.045 0.000 0.855 35 V CB 1.812 33.573 31.823 -0.103 0.000 0.995 35 V HN 0.588 nan 8.190 nan 0.000 0.424 36 V N 4.991 124.891 119.914 -0.023 0.000 2.607 36 V HA 0.455 4.575 4.120 -0.000 0.000 0.289 36 V C 0.002 176.079 176.094 -0.028 0.000 1.053 36 V CA -0.408 61.933 62.300 0.068 0.000 0.996 36 V CB 1.013 32.894 31.823 0.096 0.000 0.995 36 V HN 0.820 nan 8.190 nan 0.000 0.476 37 H N 3.082 122.293 119.070 0.235 0.000 2.731 37 H HA 0.403 4.959 4.556 -0.000 0.000 0.368 37 H C -0.565 174.890 175.328 0.210 0.000 1.168 37 H CA -0.585 55.592 56.048 0.215 0.000 1.181 37 H CB 2.516 32.331 29.762 0.090 0.000 1.743 37 H HN 0.823 nan 8.280 nan 0.000 0.547 38 D N -0.628 119.979 120.400 0.344 0.000 2.527 38 D HA 0.102 4.742 4.640 -0.000 0.000 0.224 38 D C 1.368 177.752 176.300 0.140 0.000 1.217 38 D CA 0.273 54.412 54.000 0.231 0.000 0.819 38 D CB 0.354 41.330 40.800 0.293 0.000 1.061 38 D HN 0.934 nan 8.370 nan 0.000 0.515 39 G N 0.097 108.961 108.800 0.108 0.000 2.155 39 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.257 39 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.257 39 G C 0.892 175.801 174.900 0.015 0.000 0.983 39 G CA 0.501 45.618 45.100 0.029 0.000 0.676 39 G HN 1.006 nan 8.290 nan 0.000 0.528 40 A N -1.913 120.932 122.820 0.042 0.000 2.295 40 A HA 0.611 4.931 4.320 -0.000 0.000 0.193 40 A C 0.817 178.407 177.584 0.009 0.000 1.512 40 A CA 1.505 53.557 52.037 0.026 0.000 1.103 40 A CB 0.676 19.705 19.000 0.048 0.000 1.331 40 A HN 0.707 nan 8.150 nan 0.000 0.501 41 T N 1.939 116.496 114.554 0.005 0.000 2.756 41 T HA 0.594 4.944 4.350 -0.000 0.000 0.290 41 T C 0.237 174.846 174.700 -0.152 0.000 0.985 41 T CA 0.222 62.273 62.100 -0.082 0.000 0.955 41 T CB 1.153 69.931 68.868 -0.150 0.000 0.930 41 T HN 0.615 nan 8.240 nan 0.000 0.451 42 A N 2.361 125.112 122.820 -0.115 0.000 2.531 42 A HA 0.519 4.839 4.320 -0.000 0.000 0.236 42 A C 1.654 179.170 177.584 -0.113 0.000 1.062 42 A CA 0.510 52.492 52.037 -0.091 0.000 0.760 42 A CB -0.681 18.288 19.000 -0.050 0.000 0.995 42 A HN 1.556 nan 8.150 nan 0.000 0.501 43 G N 0.957 109.745 108.800 -0.020 0.000 2.304 43 G HA2 0.134 4.094 3.960 -0.000 0.000 0.252 43 G HA3 0.134 4.094 3.960 -0.000 0.000 0.252 43 G C 1.828 176.671 174.900 -0.095 0.000 1.014 43 G CA 0.911 46.016 45.100 0.008 0.000 0.619 43 G HN 3.123 nan 8.290 nan 0.000 0.525 44 G N -0.962 107.648 108.800 -0.318 0.000 2.645 44 G HA2 0.144 4.104 3.960 -0.000 0.000 0.239 44 G HA3 0.144 4.104 3.960 -0.000 0.000 0.239 44 G C -0.249 174.131 174.900 -0.866 0.000 1.331 44 G CA 0.114 44.824 45.100 -0.650 0.000 0.890 44 G HN 1.404 nan 8.290 nan 0.000 0.572 45 F N 1.062 120.878 119.950 -0.223 0.000 2.676 45 F HA 0.494 5.021 4.527 -0.000 0.000 0.371 45 F C -2.071 173.652 175.800 -0.129 0.000 1.141 45 F CA -1.603 56.320 58.000 -0.129 0.000 1.133 45 F CB 2.058 41.002 39.000 -0.094 0.000 1.376 45 F HN 0.185 nan 8.300 nan 0.000 0.491 46 P HA 0.095 nan 4.420 nan 0.000 0.268 46 P C -0.086 177.216 177.300 0.005 0.000 1.205 46 P CA 0.100 63.177 63.100 -0.037 0.000 0.771 46 P CB 0.817 32.475 31.700 -0.069 0.000 0.858 47 L N 1.530 122.747 121.223 -0.009 0.000 2.439 47 L HA 0.544 4.884 4.340 -0.000 0.000 0.259 47 L C 0.844 177.711 176.870 -0.006 0.000 1.129 47 L CA -0.994 53.845 54.840 -0.002 0.000 0.803 47 L CB 0.502 42.557 42.059 -0.007 0.000 1.161 47 L HN 0.343 nan 8.230 nan 0.000 0.462 48 A N 1.641 124.462 122.820 0.001 0.000 2.309 48 A HA 0.467 4.787 4.320 -0.000 0.000 0.298 48 A C -0.082 177.509 177.584 0.011 0.000 1.165 48 A CA -0.517 51.520 52.037 0.001 0.000 0.821 48 A CB 0.394 19.394 19.000 -0.001 0.000 1.102 48 A HN 0.729 nan 8.150 nan 0.000 0.500 49 R N 0.526 121.033 120.500 0.011 0.000 2.582 49 R HA 0.113 4.453 4.340 -0.000 0.000 0.271 49 R C 0.970 177.302 176.300 0.053 0.000 1.078 49 R CA -0.491 55.630 56.100 0.035 0.000 1.127 49 R CB 0.402 30.718 30.300 0.026 0.000 1.038 49 R HN 0.955 nan 8.270 nan 0.000 0.500 50 H N 1.776 120.847 119.070 0.002 0.000 2.491 50 H HA -0.111 4.445 4.556 -0.000 0.000 0.290 50 H C 0.365 175.701 175.328 0.013 0.000 1.050 50 H CA 1.367 57.420 56.048 0.008 0.000 1.309 50 H CB 0.494 30.261 29.762 0.008 0.000 1.392 50 H HN 0.569 nan 8.280 nan 0.000 0.554 51 D N 0.648 121.086 120.400 0.063 0.000 2.265 51 D HA -0.106 4.534 4.640 -0.000 0.000 0.208 51 D C 1.912 178.186 176.300 -0.044 0.000 0.977 51 D CA 0.533 54.548 54.000 0.026 0.000 0.871 51 D CB -0.041 40.785 40.800 0.044 0.000 0.925 51 D HN 0.432 nan 8.370 nan 0.000 0.485 52 L N 0.238 121.423 121.223 -0.064 0.000 2.611 52 L HA 0.059 4.399 4.340 -0.000 0.000 0.229 52 L C 1.328 178.140 176.870 -0.096 0.000 1.137 52 L CA 0.050 54.855 54.840 -0.060 0.000 0.901 52 L CB 0.387 42.426 42.059 -0.033 0.000 1.098 52 L HN -0.047 nan 8.230 nan 0.000 0.456 53 V N -5.106 114.689 119.914 -0.198 0.000 3.346 53 V HA 0.179 4.299 4.120 -0.000 0.000 0.309 53 V C 0.826 176.787 176.094 -0.220 0.000 1.457 53 V CA -0.561 61.617 62.300 -0.204 0.000 1.069 53 V CB -0.176 31.508 31.823 -0.232 0.000 0.944 53 V HN 0.147 nan 8.190 nan 0.000 0.449 54 K N 2.670 122.950 120.400 -0.201 0.000 2.472 54 K HA 0.151 4.471 4.320 -0.000 0.000 0.280 54 K C 1.233 177.827 176.600 -0.010 0.000 1.028 54 K CA 1.427 57.667 56.287 -0.078 0.000 1.045 54 K CB 0.100 32.593 32.500 -0.012 0.000 0.902 54 K HN 0.945 nan 8.250 nan 0.000 0.478 55 T N -1.026 113.549 114.554 0.035 0.000 5.658 55 T HA -0.223 4.127 4.350 -0.000 0.000 0.271 55 T C 0.144 174.901 174.700 0.094 0.000 2.170 55 T CA 0.522 62.661 62.100 0.065 0.000 3.657 55 T CB -2.142 66.755 68.868 0.048 0.000 0.929 55 T HN 0.781 nan 8.240 nan 0.000 1.134 56 A N 0.606 123.473 122.820 0.078 0.000 2.555 56 A HA 0.555 4.875 4.320 -0.000 0.000 0.233 56 A C -0.069 177.651 177.584 0.227 0.000 1.060 56 A CA 0.552 52.654 52.037 0.109 0.000 0.759 56 A CB -0.075 18.954 19.000 0.048 0.000 0.995 56 A HN 1.494 nan 8.150 nan 0.000 0.506 57 F N 2.675 122.642 119.950 0.027 0.000 3.228 57 F HA 0.480 5.007 4.527 -0.000 0.000 0.390 57 F C -1.232 174.583 175.800 0.025 0.000 1.235 57 F CA -0.809 57.212 58.000 0.034 0.000 1.236 57 F CB 0.664 39.688 39.000 0.040 0.000 1.855 57 F HN 0.347 nan 8.300 nan 0.000 0.647 58 I N 4.838 125.253 120.570 -0.258 0.000 2.304 58 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 58 I C -0.236 175.667 176.117 -0.356 0.000 1.018 58 I CA -0.178 60.987 61.300 -0.226 0.000 1.260 58 I CB 1.301 39.240 38.000 -0.102 0.000 1.390 58 I HN 0.324 nan 8.210 nan 0.000 0.475 59 K N 3.951 124.163 120.400 -0.313 0.000 2.123 59 K HA 0.617 4.937 4.320 -0.000 0.000 0.259 59 K C 0.884 177.394 176.600 -0.151 0.000 0.960 59 K CA -0.449 55.670 56.287 -0.280 0.000 0.872 59 K CB 1.683 34.032 32.500 -0.252 0.000 1.079 59 K HN 0.662 nan 8.250 nan 0.000 0.440 60 A N 1.568 124.309 122.820 -0.131 0.000 1.930 60 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 60 A C 0.447 177.994 177.584 -0.063 0.000 1.175 60 A CA 1.546 53.534 52.037 -0.082 0.000 0.627 60 A CB -0.137 18.821 19.000 -0.070 0.000 0.815 60 A HN 0.730 nan 8.150 nan 0.000 0.443 61 D N -1.357 118.999 120.400 -0.074 0.000 2.505 61 D HA 0.321 4.961 4.640 -0.000 0.000 0.250 61 D C 0.510 176.786 176.300 -0.039 0.000 1.164 61 D CA -0.508 53.464 54.000 -0.046 0.000 0.870 61 D CB 0.950 41.723 40.800 -0.044 0.000 1.160 61 D HN -0.054 nan 8.370 nan 0.000 0.549 62 K N 1.346 121.750 120.400 0.007 0.000 2.366 62 K HA -0.015 4.305 4.320 -0.000 0.000 0.198 62 K C 1.320 178.005 176.600 0.143 0.000 1.044 62 K CA 0.430 56.751 56.287 0.057 0.000 0.973 62 K CB 0.150 32.689 32.500 0.065 0.000 0.767 62 K HN 0.467 nan 8.250 nan 0.000 0.475 63 S N -0.245 115.529 115.700 0.124 0.000 2.631 63 S HA 0.302 4.772 4.470 -0.000 0.000 0.217 63 S C 0.511 175.267 174.600 0.260 0.000 0.958 63 S CA -0.403 57.930 58.200 0.221 0.000 0.920 63 S CB 0.139 63.428 63.200 0.148 0.000 0.776 63 S HN 0.157 nan 8.310 nan 0.000 0.517 64 A N 0.355 123.166 122.820 -0.015 0.000 2.515 64 A HA 0.748 5.068 4.320 -0.000 0.000 0.296 64 A C -0.266 176.772 177.584 -0.909 0.000 1.094 64 A CA -0.688 51.118 52.037 -0.384 0.000 0.718 64 A CB 1.256 20.146 19.000 -0.184 0.000 1.307 64 A HN 0.427 nan 8.150 nan 0.000 0.408 65 V N 1.125 120.231 119.914 -1.347 0.000 3.178 65 V HA 0.306 4.426 4.120 -0.000 0.000 0.306 65 V C 1.557 177.352 176.094 -0.497 0.000 1.107 65 V CA 1.078 62.852 62.300 -0.878 0.000 1.195 65 V CB 1.351 32.963 31.823 -0.353 0.000 0.993 65 V HN 1.555 nan 8.190 nan 0.000 0.493 66 A N 4.785 127.251 122.820 -0.591 0.000 2.168 66 A HA 0.220 4.540 4.320 -0.000 0.000 0.215 66 A C 0.477 177.547 177.584 -0.857 0.000 1.152 66 A CA 0.712 52.267 52.037 -0.804 0.000 0.716 66 A CB -0.382 18.031 19.000 -0.978 0.000 0.794 66 A HN 0.659 nan 8.150 nan 0.000 0.465 67 F N -1.616 118.275 119.950 -0.097 0.000 2.594 67 F HA 0.627 5.154 4.527 -0.000 0.000 0.335 67 F C 0.263 176.000 175.800 -0.106 0.000 1.058 67 F CA -0.893 57.044 58.000 -0.106 0.000 0.981 67 F CB 1.318 40.265 39.000 -0.088 0.000 1.289 67 F HN -0.268 nan 8.300 nan 0.000 0.490 68 T N 0.027 114.640 114.554 0.098 0.000 2.886 68 T HA 0.389 4.739 4.350 -0.000 0.000 0.292 68 T C -0.726 173.952 174.700 -0.037 0.000 1.012 68 T CA -0.853 61.249 62.100 0.004 0.000 0.982 68 T CB 1.886 70.737 68.868 -0.027 0.000 1.018 68 T HN 0.495 nan 8.240 nan 0.000 0.451 69 R N 1.728 122.186 120.500 -0.070 0.000 2.296 69 R HA 0.286 4.626 4.340 -0.000 0.000 0.323 69 R C 1.149 177.396 176.300 -0.089 0.000 1.067 69 R CA 0.084 56.117 56.100 -0.111 0.000 0.946 69 R CB 0.246 30.472 30.300 -0.123 0.000 0.991 69 R HN 0.907 nan 8.270 nan 0.000 0.448 70 T N 0.078 114.577 114.554 -0.092 0.000 3.015 70 T HA 0.288 4.638 4.350 -0.000 0.000 0.250 70 T C 0.863 175.525 174.700 -0.063 0.000 1.057 70 T CA 0.241 62.300 62.100 -0.069 0.000 1.066 70 T CB 0.758 69.588 68.868 -0.062 0.000 0.959 70 T HN 0.584 nan 8.240 nan 0.000 0.488 71 G N 0.353 109.109 108.800 -0.073 0.000 2.815 71 G HA2 0.409 4.369 3.960 -0.000 0.000 0.305 71 G HA3 0.409 4.369 3.960 -0.000 0.000 0.305 71 G C -0.268 174.602 174.900 -0.051 0.000 1.277 71 G CA -0.589 44.478 45.100 -0.054 0.000 0.795 71 G HN -0.048 nan 8.290 nan 0.000 0.528 72 N N -0.486 118.201 118.700 -0.022 0.000 2.331 72 N HA 0.139 4.879 4.740 -0.000 0.000 0.180 72 N C 1.319 176.872 175.510 0.071 0.000 1.019 72 N CA 1.470 54.527 53.050 0.011 0.000 0.881 72 N CB 0.246 38.750 38.487 0.027 0.000 0.972 72 N HN 0.602 nan 8.380 nan 0.000 0.435 73 A N -0.843 121.991 122.820 0.023 0.000 2.592 73 A HA 0.296 4.616 4.320 -0.000 0.000 0.290 73 A C -0.057 177.452 177.584 -0.124 0.000 0.998 73 A CA -0.290 51.740 52.037 -0.012 0.000 0.983 73 A CB -0.195 18.802 19.000 -0.006 0.000 1.240 73 A HN 0.169 nan 8.150 nan 0.000 0.535 74 T N -2.544 111.930 114.554 -0.132 0.000 2.912 74 T HA 0.830 5.180 4.350 -0.000 0.000 0.299 74 T C -0.643 173.949 174.700 -0.179 0.000 1.052 74 T CA -0.101 61.912 62.100 -0.146 0.000 0.996 74 T CB 1.825 70.638 68.868 -0.092 0.000 1.070 74 T HN 1.426 nan 8.240 nan 0.000 0.465 75 A N 1.628 124.337 122.820 -0.185 0.000 2.574 75 A HA 0.820 5.140 4.320 -0.000 0.000 0.297 75 A C -0.575 176.940 177.584 -0.116 0.000 1.062 75 A CA -0.895 51.034 52.037 -0.180 0.000 0.686 75 A CB 1.770 20.589 19.000 -0.303 0.000 1.285 75 A HN 0.894 nan 8.150 nan 0.000 0.403 76 S N 0.600 116.261 115.700 -0.065 0.000 2.513 76 S HA 0.598 5.068 4.470 -0.000 0.000 0.299 76 S C -0.370 174.242 174.600 0.019 0.000 1.087 76 S CA -0.397 57.777 58.200 -0.044 0.000 1.012 76 S CB 1.472 64.645 63.200 -0.044 0.000 1.044 76 S HN 0.773 nan 8.310 nan 0.000 0.485 77 I N 2.682 123.231 120.570 -0.035 0.000 2.441 77 I HA 0.229 4.399 4.170 -0.000 0.000 0.287 77 I C -0.040 175.971 176.117 -0.177 0.000 1.049 77 I CA -0.387 60.871 61.300 -0.070 0.000 1.381 77 I CB 0.440 38.250 38.000 -0.316 0.000 1.409 77 I HN 0.522 nan 8.210 nan 0.000 0.523 78 K N 5.948 126.242 120.400 -0.176 0.000 2.319 78 K HA 0.363 4.683 4.320 -0.000 0.000 0.265 78 K C 0.091 176.633 176.600 -0.096 0.000 1.000 78 K CA -0.425 55.782 56.287 -0.133 0.000 0.943 78 K CB 0.637 33.045 32.500 -0.153 0.000 0.950 78 K HN 0.729 nan 8.250 nan 0.000 0.485 79 A N 1.130 123.923 122.820 -0.044 0.000 2.520 79 A HA 0.356 4.676 4.320 -0.000 0.000 0.235 79 A C 1.190 178.763 177.584 -0.018 0.000 1.065 79 A CA 0.712 52.749 52.037 0.000 0.000 0.764 79 A CB -0.583 18.417 19.000 0.000 0.000 1.002 79 A HN 0.941 nan 8.150 nan 0.000 0.502 80 G N 1.152 109.959 108.800 0.012 0.000 2.143 80 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.249 80 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.249 80 G C 0.260 175.134 174.900 -0.043 0.000 0.981 80 G CA 0.447 45.537 45.100 -0.017 0.000 0.665 80 G HN 1.294 nan 8.290 nan 0.000 0.528 81 T N 1.290 115.839 114.554 -0.008 0.000 2.727 81 T HA 0.610 4.960 4.350 -0.000 0.000 0.298 81 T C 0.487 175.204 174.700 0.028 0.000 0.942 81 T CA -0.036 62.022 62.100 -0.069 0.000 0.997 81 T CB 1.241 70.044 68.868 -0.109 0.000 0.917 81 T HN 0.340 nan 8.240 nan 0.000 0.487 82 I N 3.285 123.807 120.570 -0.081 0.000 2.377 82 I HA 0.537 4.707 4.170 -0.000 0.000 0.293 82 I C -0.477 175.631 176.117 -0.016 0.000 0.987 82 I CA -0.926 60.358 61.300 -0.027 0.000 1.185 82 I CB 1.665 39.643 38.000 -0.037 0.000 1.341 82 I HN 0.253 nan 8.210 nan 0.000 0.455 83 V N 5.296 125.261 119.914 0.084 0.000 2.567 83 V HA 0.250 4.370 4.120 -0.000 0.000 0.298 83 V C -0.150 176.043 176.094 0.165 0.000 1.047 83 V CA -0.724 61.691 62.300 0.193 0.000 0.880 83 V CB 1.850 33.856 31.823 0.305 0.000 1.009 83 V HN 0.660 nan 8.190 nan 0.000 0.429 84 E N 3.177 123.480 120.200 0.171 0.000 2.316 84 E HA 0.449 4.799 4.350 -0.000 0.000 0.275 84 E C -1.268 175.427 176.600 0.158 0.000 1.029 84 E CA 0.120 56.615 56.400 0.159 0.000 0.871 84 E CB 1.774 31.551 29.700 0.129 0.000 1.022 84 E HN 0.570 nan 8.360 nan 0.000 0.418 85 V N 5.675 125.676 119.914 0.146 0.000 2.655 85 V HA 0.221 4.341 4.120 -0.000 0.000 0.301 85 V C -0.588 175.573 176.094 0.112 0.000 1.082 85 V CA -0.584 61.792 62.300 0.126 0.000 0.899 85 V CB 1.492 33.388 31.823 0.122 0.000 1.014 85 V HN 0.913 nan 8.190 nan 0.000 0.429 86 N N 4.889 123.653 118.700 0.107 0.000 2.669 86 N HA -0.147 4.593 4.740 -0.000 0.000 0.266 86 N C 1.123 176.673 175.510 0.067 0.000 1.024 86 N CA 1.971 55.073 53.050 0.086 0.000 0.766 86 N CB -0.989 37.542 38.487 0.073 0.000 0.898 86 N HN 2.297 nan 8.380 nan 0.000 0.548 87 G N -0.804 108.061 108.800 0.107 0.000 2.228 87 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.270 87 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.270 87 G C 0.116 174.913 174.900 -0.172 0.000 0.976 87 G CA 1.177 46.265 45.100 -0.020 0.000 0.636 87 G HN 0.706 nan 8.290 nan 0.000 0.542 88 K N -0.520 119.879 120.400 -0.001 0.000 2.208 88 K HA 0.738 5.058 4.320 -0.000 0.000 0.247 88 K C -0.326 176.315 176.600 0.068 0.000 0.953 88 K CA -0.964 55.318 56.287 -0.008 0.000 0.837 88 K CB 2.413 34.912 32.500 -0.001 0.000 1.131 88 K HN 0.146 nan 8.250 nan 0.000 0.431 89 L N 2.545 123.794 121.223 0.044 0.000 2.257 89 L HA 0.365 4.705 4.340 -0.000 0.000 0.290 89 L C -1.277 175.590 176.870 -0.005 0.000 1.044 89 L CA -0.808 54.062 54.840 0.050 0.000 0.810 89 L CB 0.893 42.977 42.059 0.043 0.000 1.193 89 L HN 0.300 nan 8.230 nan 0.000 0.425 90 V N 5.625 125.533 119.914 -0.009 0.000 2.398 90 V HA 0.458 4.578 4.120 -0.000 0.000 0.286 90 V C -0.266 175.732 176.094 -0.159 0.000 1.026 90 V CA -0.422 61.812 62.300 -0.110 0.000 0.868 90 V CB 1.555 33.330 31.823 -0.080 0.000 0.982 90 V HN 0.893 nan 8.190 nan 0.000 0.443 91 Q N 3.802 123.417 119.800 -0.308 0.000 2.421 91 Q HA 0.684 5.024 4.340 -0.000 0.000 0.280 91 Q C -2.115 173.615 176.000 -0.450 0.000 1.085 91 Q CA -0.774 54.881 55.803 -0.247 0.000 0.807 91 Q CB 2.460 31.148 28.738 -0.084 0.000 1.405 91 Q HN 0.487 nan 8.270 nan 0.000 0.419 92 F N 1.564 121.503 119.950 -0.017 0.000 2.430 92 F HA 0.278 4.805 4.527 -0.000 0.000 0.362 92 F C 0.896 176.682 175.800 -0.024 0.000 1.103 92 F CA -0.678 57.314 58.000 -0.014 0.000 1.045 92 F CB 2.109 41.103 39.000 -0.010 0.000 1.276 92 F HN 0.792 nan 8.300 nan 0.000 0.444 93 T N -0.713 113.900 114.554 0.097 0.000 3.085 93 T HA 0.489 4.839 4.350 -0.000 0.000 0.263 93 T C 0.592 175.326 174.700 0.057 0.000 1.127 93 T CA 0.459 62.590 62.100 0.053 0.000 1.103 93 T CB 0.129 69.007 68.868 0.017 0.000 0.921 93 T HN 0.501 nan 8.240 nan 0.000 0.510 94 A N 0.743 123.616 122.820 0.088 0.000 2.556 94 A HA 0.571 4.891 4.320 -0.000 0.000 0.294 94 A C -1.321 176.307 177.584 0.074 0.000 1.091 94 A CA -0.982 51.092 52.037 0.061 0.000 0.704 94 A CB 0.968 19.994 19.000 0.044 0.000 1.300 94 A HN 0.155 nan 8.150 nan 0.000 0.406 95 D N 1.632 122.049 120.400 0.027 0.000 2.525 95 D HA 0.299 4.939 4.640 -0.000 0.000 0.235 95 D C -0.210 176.099 176.300 0.015 0.000 1.137 95 D CA 1.375 55.374 54.000 -0.001 0.000 0.868 95 D CB 0.476 41.266 40.800 -0.017 0.000 1.180 95 D HN 0.380 nan 8.370 nan 0.000 0.465 96 T N 1.024 115.565 114.554 -0.022 0.000 2.881 96 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 96 T C -0.055 174.621 174.700 -0.041 0.000 1.000 96 T CA -0.745 61.362 62.100 0.011 0.000 0.978 96 T CB 1.728 70.671 68.868 0.125 0.000 0.997 96 T HN 0.389 nan 8.240 nan 0.000 0.443 97 A N 3.327 126.140 122.820 -0.012 0.000 2.462 97 A HA 0.607 4.927 4.320 -0.000 0.000 0.243 97 A C 0.022 177.584 177.584 -0.036 0.000 1.076 97 A CA -0.273 51.745 52.037 -0.032 0.000 0.773 97 A CB -0.271 18.715 19.000 -0.022 0.000 1.010 97 A HN 0.849 nan 8.150 nan 0.000 0.493 98 I N 1.803 122.334 120.570 -0.065 0.000 2.315 98 I HA 0.152 4.322 4.170 -0.000 0.000 0.291 98 I C 0.426 176.511 176.117 -0.054 0.000 1.006 98 I CA -0.070 61.190 61.300 -0.067 0.000 1.265 98 I CB 1.504 39.436 38.000 -0.114 0.000 1.387 98 I HN 0.575 nan 8.210 nan 0.000 0.475 99 T N 7.729 122.266 114.554 -0.028 0.000 2.817 99 T HA 0.195 4.545 4.350 -0.000 0.000 0.295 99 T C 0.290 174.965 174.700 -0.042 0.000 0.958 99 T CA -0.114 61.970 62.100 -0.025 0.000 1.157 99 T CB 0.025 68.893 68.868 -0.000 0.000 0.898 99 T HN 0.289 nan 8.240 nan 0.000 0.536 100 M N 4.990 124.551 119.600 -0.065 0.000 2.444 100 M HA 0.448 4.928 4.480 -0.000 0.000 0.319 100 M C -1.796 174.446 176.300 -0.096 0.000 1.183 100 M CA -2.642 52.596 55.300 -0.102 0.000 1.032 100 M CB 0.506 33.015 32.600 -0.152 0.000 1.569 100 M HN 0.371 nan 8.290 nan 0.000 0.468 101 P HA 0.500 nan 4.420 nan 0.000 0.341 101 P C -1.123 176.094 177.300 -0.137 0.000 1.297 101 P CA -0.611 62.436 63.100 -0.087 0.000 0.761 101 P CB 0.108 31.790 31.700 -0.030 0.000 1.574 102 A N -0.197 122.573 122.820 -0.083 0.000 2.477 102 A HA 0.371 4.691 4.320 -0.000 0.000 0.246 102 A C -0.003 177.487 177.584 -0.156 0.000 1.078 102 A CA -0.098 51.884 52.037 -0.091 0.000 0.770 102 A CB -1.012 17.976 19.000 -0.020 0.000 1.011 102 A HN 0.411 nan 8.150 nan 0.000 0.494 103 L N 3.391 124.453 121.223 -0.268 0.000 2.301 103 L HA 0.273 4.613 4.340 -0.000 0.000 0.278 103 L C -0.038 176.755 176.870 -0.129 0.000 1.022 103 L CA -0.423 54.135 54.840 -0.469 0.000 0.854 103 L CB 1.232 42.528 42.059 -1.273 0.000 1.226 103 L HN 0.722 nan 8.230 nan 0.000 0.429 104 T N 1.732 116.379 114.554 0.156 0.000 2.870 104 T HA 0.380 4.730 4.350 -0.000 0.000 0.300 104 T C 0.696 175.621 174.700 0.375 0.000 0.989 104 T CA -0.538 61.695 62.100 0.222 0.000 1.139 104 T CB 1.352 70.314 68.868 0.156 0.000 0.920 104 T HN 0.622 nan 8.240 nan 0.000 0.537 105 A N 2.257 125.254 122.820 0.295 0.000 2.531 105 A HA 0.503 4.823 4.320 -0.000 0.000 0.236 105 A C 1.574 178.990 177.584 -0.280 0.000 1.062 105 A CA 0.158 52.226 52.037 0.051 0.000 0.760 105 A CB -0.855 18.100 19.000 -0.075 0.000 0.995 105 A HN 1.845 nan 8.150 nan 0.000 0.501 106 G N 1.825 110.352 108.800 -0.454 0.000 2.147 106 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.244 106 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.244 106 G C 0.213 175.002 174.900 -0.185 0.000 1.005 106 G CA 0.565 45.283 45.100 -0.637 0.000 0.713 106 G HN 1.558 nan 8.290 nan 0.000 0.515 107 T N -0.380 114.070 114.554 -0.172 0.000 2.924 107 T HA 0.638 4.988 4.350 -0.000 0.000 0.291 107 T C -0.894 173.632 174.700 -0.290 0.000 1.045 107 T CA -0.836 61.166 62.100 -0.163 0.000 1.015 107 T CB 2.475 71.225 68.868 -0.198 0.000 1.103 107 T HN 0.079 nan 8.240 nan 0.000 0.496 108 D N 0.477 120.724 120.400 -0.255 0.000 2.175 108 D HA 0.438 5.078 4.640 -0.000 0.000 0.248 108 D C -1.056 175.011 176.300 -0.388 0.000 1.047 108 D CA -0.039 53.901 54.000 -0.101 0.000 0.883 108 D CB 1.259 42.107 40.800 0.079 0.000 1.180 108 D HN 0.451 nan 8.370 nan 0.000 0.438 109 Y N -0.069 120.202 120.300 -0.047 0.000 2.462 109 Y HA 0.513 5.063 4.550 -0.000 0.000 0.346 109 Y C 0.218 175.803 175.900 -0.525 0.000 0.976 109 Y CA -1.042 56.827 58.100 -0.386 0.000 1.044 109 Y CB 1.931 39.764 38.460 -1.045 0.000 1.230 109 Y HN 0.341 nan 8.280 nan 0.000 0.455 110 A N 3.739 126.166 122.820 -0.656 0.000 2.312 110 A HA 0.795 5.115 4.320 -0.000 0.000 0.326 110 A C -0.833 176.376 177.584 -0.624 0.000 1.172 110 A CA -0.657 50.820 52.037 -0.935 0.000 0.821 110 A CB 0.386 18.453 19.000 -1.555 0.000 1.166 110 A HN 0.745 nan 8.150 nan 0.000 0.493 111 I N 1.951 122.113 120.570 -0.679 0.000 2.339 111 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 111 I C -1.207 174.607 176.117 -0.504 0.000 0.994 111 I CA -0.249 60.760 61.300 -0.484 0.000 1.191 111 I CB 0.979 38.622 38.000 -0.594 0.000 1.343 111 I HN 0.619 nan 8.210 nan 0.000 0.458 112 Y N 4.858 125.047 120.300 -0.186 0.000 2.377 112 Y HA 0.502 5.052 4.550 -0.000 0.000 0.339 112 Y C -0.042 175.817 175.900 -0.069 0.000 1.011 112 Y CA -0.926 57.091 58.100 -0.138 0.000 1.093 112 Y CB 1.922 40.267 38.460 -0.192 0.000 1.201 112 Y HN 0.153 nan 8.280 nan 0.000 0.455 113 V N 3.337 123.345 119.914 0.156 0.000 2.370 113 V HA 0.337 4.457 4.120 -0.000 0.000 0.283 113 V C -0.321 175.846 176.094 0.122 0.000 1.023 113 V CA -0.805 61.608 62.300 0.189 0.000 0.857 113 V CB 0.707 32.704 31.823 0.290 0.000 0.985 113 V HN 0.888 nan 8.190 nan 0.000 0.443 114 C N 3.282 122.618 119.300 0.061 0.000 2.399 114 C HA 0.351 4.811 4.460 -0.000 0.000 0.348 114 C C 1.566 176.605 174.990 0.082 0.000 1.183 114 C CA -0.588 58.431 59.018 0.002 0.000 2.023 114 C CB 1.318 28.943 27.740 -0.192 0.000 2.361 114 C HN 1.005 nan 8.230 nan 0.000 0.521 115 D N 0.190 120.656 120.400 0.111 0.000 2.378 115 D HA -0.142 4.498 4.640 -0.000 0.000 0.222 115 D C 0.803 177.149 176.300 0.078 0.000 0.980 115 D CA 1.035 55.090 54.000 0.091 0.000 0.907 115 D CB -0.412 40.441 40.800 0.087 0.000 0.899 115 D HN 0.730 nan 8.370 nan 0.000 0.527 116 D N -1.319 119.147 120.400 0.110 0.000 2.349 116 D HA 0.160 4.800 4.640 -0.000 0.000 0.215 116 D C 1.754 178.080 176.300 0.043 0.000 1.016 116 D CA 0.531 54.581 54.000 0.083 0.000 0.870 116 D CB -0.225 40.650 40.800 0.125 0.000 0.917 116 D HN 0.297 nan 8.370 nan 0.000 0.524 117 G N -0.069 108.750 108.800 0.031 0.000 2.159 117 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.227 117 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.227 117 G C 0.324 175.244 174.900 0.033 0.000 0.986 117 G CA 0.235 45.312 45.100 -0.038 0.000 0.651 117 G HN 0.781 nan 8.290 nan 0.000 0.523 118 T N -2.142 112.475 114.554 0.106 0.000 2.867 118 T HA 0.690 5.040 4.350 -0.000 0.000 0.282 118 T C -0.116 174.685 174.700 0.169 0.000 1.000 118 T CA -0.269 61.920 62.100 0.149 0.000 1.042 118 T CB 2.665 71.601 68.868 0.112 0.000 0.973 118 T HN 1.363 nan 8.240 nan 0.000 0.465 119 V N 4.899 124.930 119.914 0.195 0.000 2.357 119 V HA 0.683 4.803 4.120 -0.000 0.000 0.284 119 V C -0.242 175.869 176.094 0.029 0.000 1.018 119 V CA -0.828 61.545 62.300 0.123 0.000 0.841 119 V CB 0.512 32.377 31.823 0.070 0.000 0.991 119 V HN 1.120 nan 8.190 nan 0.000 0.437 120 R N 5.872 126.373 120.500 0.002 0.000 2.750 120 R HA 0.913 5.253 4.340 -0.000 0.000 0.281 120 R C -0.782 175.527 176.300 0.016 0.000 0.972 120 R CA -0.536 55.556 56.100 -0.013 0.000 0.912 120 R CB 2.158 32.431 30.300 -0.046 0.000 1.187 120 R HN 0.701 nan 8.270 nan 0.000 0.464 121 A N 1.519 124.339 122.820 0.000 0.000 2.282 121 A HA 0.546 4.866 4.320 -0.000 0.000 0.319 121 A C -0.822 176.789 177.584 0.044 0.000 1.121 121 A CA -0.422 51.621 52.037 0.009 0.000 0.836 121 A CB 1.020 20.042 19.000 0.036 0.000 1.146 121 A HN 0.880 nan 8.150 nan 0.000 0.494 122 D N -0.659 119.797 120.400 0.094 0.000 2.663 122 D HA 0.176 4.816 4.640 -0.000 0.000 0.233 122 D C 0.731 177.179 176.300 0.246 0.000 1.240 122 D CA 0.362 54.457 54.000 0.158 0.000 0.774 122 D CB 2.034 42.901 40.800 0.112 0.000 1.443 122 D HN 0.470 nan 8.370 nan 0.000 0.441 123 S N 2.287 118.158 115.700 0.285 0.000 2.461 123 S HA -0.063 4.407 4.470 -0.000 0.000 0.228 123 S C 0.704 175.435 174.600 0.217 0.000 1.005 123 S CA 0.304 58.610 58.200 0.177 0.000 0.942 123 S CB -0.055 63.232 63.200 0.144 0.000 0.776 123 S HN 0.451 nan 8.310 nan 0.000 0.514 124 N N 0.000 118.815 118.700 0.192 0.000 2.499 124 N HA 0.169 4.909 4.740 -0.000 0.000 0.281 124 N C -0.800 174.876 175.510 0.276 0.000 1.098 124 N CA -0.212 52.973 53.050 0.224 0.000 0.979 124 N CB 0.623 39.185 38.487 0.125 0.000 1.121 124 N HN 0.200 nan 8.380 nan 0.000 0.466 125 F N 1.244 121.282 119.950 0.146 0.000 2.695 125 F HA 0.223 4.750 4.527 -0.000 0.000 0.303 125 F C 2.013 177.942 175.800 0.215 0.000 1.091 125 F CA -0.093 58.012 58.000 0.175 0.000 1.300 125 F CB 0.475 39.533 39.000 0.097 0.000 1.071 125 F HN 0.446 nan 8.300 nan 0.000 0.578 126 S N -0.396 115.482 115.700 0.296 0.000 2.384 126 S HA 0.550 5.020 4.470 -0.000 0.000 0.217 126 S C 0.668 175.387 174.600 0.197 0.000 1.041 126 S CA 0.534 58.864 58.200 0.217 0.000 0.948 126 S CB 0.124 63.406 63.200 0.136 0.000 0.872 126 S HN 0.120 nan 8.310 nan 0.000 0.512 127 A N 1.341 124.183 122.820 0.037 0.000 2.589 127 A HA 0.699 5.019 4.320 -0.000 0.000 0.296 127 A C -3.053 174.264 177.584 -0.444 0.000 1.062 127 A CA -1.497 50.354 52.037 -0.310 0.000 0.686 127 A CB 0.858 19.782 19.000 -0.126 0.000 1.282 127 A HN 0.096 nan 8.150 nan 0.000 0.404 128 P HA 0.243 nan 4.420 nan 0.000 0.277 128 P C 0.201 177.441 177.300 -0.099 0.000 1.276 128 P CA -0.003 62.846 63.100 -0.419 0.000 0.788 128 P CB 0.417 31.797 31.700 -0.534 0.000 1.114 129 T N -0.737 113.817 114.554 0.001 0.000 2.870 129 T HA 0.386 4.736 4.350 -0.000 0.000 0.300 129 T C 1.117 175.897 174.700 0.133 0.000 0.989 129 T CA 1.224 63.357 62.100 0.054 0.000 1.139 129 T CB -1.493 67.400 68.868 0.042 0.000 0.920 129 T HN 0.779 nan 8.240 nan 0.000 0.537 130 G N 3.430 112.256 108.800 0.044 0.000 2.160 130 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 130 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 130 G C -0.253 174.481 174.900 -0.278 0.000 1.022 130 G CA 0.394 45.441 45.100 -0.089 0.000 0.741 130 G HN 0.768 nan 8.290 nan 0.000 0.508 131 Y N -1.028 119.222 120.300 -0.083 0.000 2.597 131 Y HA 0.641 5.191 4.550 -0.000 0.000 0.340 131 Y C 0.706 176.555 175.900 -0.085 0.000 1.097 131 Y CA -0.309 57.738 58.100 -0.087 0.000 1.037 131 Y CB 1.678 40.060 38.460 -0.131 0.000 1.305 131 Y HN 0.370 nan 8.280 nan 0.000 0.463 132 T N -2.860 111.759 114.554 0.107 0.000 2.936 132 T HA 0.266 4.616 4.350 -0.000 0.000 0.282 132 T C 0.864 175.598 174.700 0.058 0.000 1.003 132 T CA -0.212 61.922 62.100 0.057 0.000 1.005 132 T CB 1.314 70.207 68.868 0.042 0.000 1.097 132 T HN 0.662 nan 8.240 nan 0.000 0.532 133 S N -0.361 115.369 115.700 0.050 0.000 2.547 133 S HA -0.059 4.411 4.470 -0.000 0.000 0.235 133 S C 1.553 176.203 174.600 0.083 0.000 0.980 133 S CA 0.733 58.977 58.200 0.073 0.000 0.941 133 S CB -1.052 62.200 63.200 0.086 0.000 0.763 133 S HN 0.816 nan 8.310 nan 0.000 0.532 134 T N 2.366 116.964 114.554 0.074 0.000 2.939 134 T HA -0.032 4.318 4.350 -0.000 0.000 0.254 134 T C 2.252 177.007 174.700 0.090 0.000 1.041 134 T CA 1.471 63.616 62.100 0.075 0.000 1.142 134 T CB -0.746 68.157 68.868 0.059 0.000 0.874 134 T HN 0.776 nan 8.240 nan 0.000 0.452 135 T N 0.474 115.094 114.554 0.110 0.000 2.985 135 T HA 0.395 4.745 4.350 -0.000 0.000 0.266 135 T C 0.787 175.579 174.700 0.155 0.000 1.076 135 T CA 0.392 62.588 62.100 0.159 0.000 1.135 135 T CB -0.150 68.856 68.868 0.230 0.000 0.890 135 T HN 0.384 nan 8.240 nan 0.000 0.480 136 A N 1.200 124.077 122.820 0.094 0.000 2.343 136 A HA 0.744 5.064 4.320 -0.000 0.000 0.316 136 A C -0.280 177.401 177.584 0.161 0.000 1.104 136 A CA -1.133 50.916 52.037 0.021 0.000 0.768 136 A CB 1.182 20.024 19.000 -0.264 0.000 1.213 136 A HN 0.450 nan 8.150 nan 0.000 0.456 137 R N 2.400 123.019 120.500 0.199 0.000 2.343 137 R HA 0.417 4.757 4.340 -0.000 0.000 0.320 137 R C -0.488 175.889 176.300 0.129 0.000 0.956 137 R CA -0.486 55.720 56.100 0.177 0.000 0.836 137 R CB 0.848 31.217 30.300 0.115 0.000 1.151 137 R HN 0.676 nan 8.270 nan 0.000 0.450 138 K N 3.787 124.184 120.400 -0.005 0.000 2.383 138 K HA 0.055 4.375 4.320 -0.000 0.000 0.286 138 K C 0.616 177.038 176.600 -0.296 0.000 1.051 138 K CA -0.080 55.940 56.287 -0.446 0.000 0.974 138 K CB 0.856 33.081 32.500 -0.458 0.000 0.968 138 K HN 0.614 nan 8.250 nan 0.000 0.475 139 V N 0.680 120.390 119.914 -0.339 0.000 3.604 139 V HA 0.462 4.582 4.120 -0.000 0.000 0.277 139 V C 0.585 176.455 176.094 -0.373 0.000 1.399 139 V CA 0.584 62.700 62.300 -0.308 0.000 1.034 139 V CB 0.218 31.993 31.823 -0.079 0.000 0.824 139 V HN 0.832 nan 8.190 nan 0.000 0.439 140 G N -1.090 107.328 108.800 -0.637 0.000 2.529 140 G HA2 0.691 4.651 3.960 -0.000 0.000 0.238 140 G HA3 0.691 4.651 3.960 -0.000 0.000 0.238 140 G C -0.345 173.632 174.900 -1.539 0.000 1.207 140 G CA 0.224 44.589 45.100 -1.225 0.000 0.928 140 G HN 1.369 nan 8.290 nan 0.000 0.495 141 G N -1.803 106.201 108.800 -1.327 0.000 2.320 141 G HA2 0.728 4.688 3.960 -0.000 0.000 0.297 141 G HA3 0.728 4.688 3.960 -0.000 0.000 0.297 141 G C -1.298 173.579 174.900 -0.038 0.000 1.344 141 G CA 0.386 45.133 45.100 -0.588 0.000 0.851 141 G HN 2.033 nan 8.290 nan 0.000 0.567 142 F N -2.096 118.008 119.950 0.256 0.000 2.817 142 F HA 0.842 5.369 4.527 -0.000 0.000 0.317 142 F C -1.242 174.862 175.800 0.507 0.000 1.168 142 F CA -1.447 56.779 58.000 0.378 0.000 0.911 142 F CB 1.379 40.497 39.000 0.197 0.000 1.337 142 F HN 0.759 nan 8.300 nan 0.000 0.464 143 H N 0.199 119.676 119.070 0.678 0.000 2.459 143 H HA 0.426 4.982 4.556 -0.000 0.000 0.332 143 H C -1.903 173.848 175.328 0.704 0.000 1.094 143 H CA -0.878 55.501 56.048 0.551 0.000 1.224 143 H CB 1.264 31.262 29.762 0.394 0.000 1.449 143 H HN 0.690 nan 8.280 nan 0.000 0.484 144 Y N 4.408 124.757 120.300 0.082 0.000 2.594 144 Y HA 0.498 5.048 4.550 -0.000 0.000 0.342 144 Y C -0.506 175.319 175.900 -0.124 0.000 1.010 144 Y CA -0.786 57.397 58.100 0.138 0.000 1.270 144 Y CB -0.267 38.392 38.460 0.330 0.000 1.125 144 Y HN 0.803 nan 8.280 nan 0.000 0.513 145 A N 8.367 131.094 122.820 -0.155 0.000 2.340 145 A HA 0.382 4.702 4.320 -0.000 0.000 0.268 145 A C -1.556 175.933 177.584 -0.159 0.000 1.100 145 A CA -1.420 50.631 52.037 0.023 0.000 0.803 145 A CB 0.310 19.442 19.000 0.221 0.000 1.043 145 A HN 0.633 nan 8.150 nan 0.000 0.488 146 P HA -0.076 nan 4.420 nan 0.000 0.216 146 P C 0.815 178.251 177.300 0.226 0.000 1.150 146 P CA 2.003 65.118 63.100 0.024 0.000 0.837 146 P CB 0.178 31.930 31.700 0.087 0.000 0.786 147 G N -1.001 108.000 108.800 0.336 0.000 2.798 147 G HA2 0.472 4.432 3.960 -0.000 0.000 0.286 147 G HA3 0.472 4.432 3.960 -0.000 0.000 0.286 147 G C -0.874 174.097 174.900 0.119 0.000 1.389 147 G CA -0.205 45.044 45.100 0.247 0.000 0.894 147 G HN 0.158 nan 8.290 nan 0.000 0.488 148 S N -0.187 115.537 115.700 0.041 0.000 2.632 148 S HA 0.391 4.861 4.470 -0.000 0.000 0.267 148 S C 0.137 174.752 174.600 0.025 0.000 1.276 148 S CA -0.721 57.486 58.200 0.012 0.000 0.998 148 S CB 0.909 64.093 63.200 -0.026 0.000 0.953 148 S HN 0.475 nan 8.310 nan 0.000 0.547 149 N N 0.919 119.631 118.700 0.021 0.000 2.444 149 N HA 0.377 5.117 4.740 -0.000 0.000 0.255 149 N C -0.174 175.307 175.510 -0.049 0.000 1.255 149 N CA -0.012 53.048 53.050 0.016 0.000 0.933 149 N CB 0.317 38.836 38.487 0.054 0.000 1.143 149 N HN 0.933 nan 8.380 nan 0.000 0.453 150 A N 0.732 123.496 122.820 -0.093 0.000 2.505 150 A HA 0.330 4.650 4.320 -0.000 0.000 0.271 150 A C 1.255 178.754 177.584 -0.141 0.000 1.112 150 A CA 0.102 52.052 52.037 -0.144 0.000 0.781 150 A CB -0.473 18.402 19.000 -0.208 0.000 1.059 150 A HN 0.748 nan 8.150 nan 0.000 0.508 151 A N 2.382 125.135 122.820 -0.113 0.000 2.067 151 A HA 0.365 4.685 4.320 -0.000 0.000 0.219 151 A C 1.478 179.005 177.584 -0.095 0.000 1.158 151 A CA 2.137 54.120 52.037 -0.090 0.000 0.661 151 A CB -0.233 18.723 19.000 -0.074 0.000 0.801 151 A HN 1.816 nan 8.150 nan 0.000 0.452 152 A N -2.075 120.666 122.820 -0.132 0.000 3.082 152 A HA 0.523 4.843 4.320 -0.000 0.000 0.167 152 A C 0.068 177.500 177.584 -0.253 0.000 1.017 152 A CA 0.134 52.086 52.037 -0.141 0.000 1.746 152 A CB -0.068 18.872 19.000 -0.100 0.000 2.374 152 A HN 0.081 nan 8.150 nan 0.000 0.935 153 Q N -0.168 119.486 119.800 -0.243 0.000 2.186 153 Q HA 0.465 4.805 4.340 -0.000 0.000 0.241 153 Q C 0.554 176.417 176.000 -0.227 0.000 0.849 153 Q CA 0.421 56.032 55.803 -0.318 0.000 1.053 153 Q CB 1.096 29.647 28.738 -0.312 0.000 1.146 153 Q HN 0.649 nan 8.270 nan 0.000 0.475 154 A N 0.072 122.773 122.820 -0.199 0.000 2.343 154 A HA 0.565 4.885 4.320 -0.000 0.000 0.223 154 A C 0.953 178.410 177.584 -0.212 0.000 1.214 154 A CA 0.590 52.517 52.037 -0.184 0.000 0.900 154 A CB 0.466 19.373 19.000 -0.155 0.000 0.942 154 A HN 0.419 nan 8.150 nan 0.000 0.507 155 G N -1.814 106.864 108.800 -0.204 0.000 2.500 155 G HA2 0.422 4.382 3.960 -0.000 0.000 0.209 155 G HA3 0.422 4.382 3.960 -0.000 0.000 0.209 155 G C 0.152 174.948 174.900 -0.174 0.000 1.283 155 G CA -0.371 44.613 45.100 -0.194 0.000 0.960 155 G HN 1.515 nan 8.290 nan 0.000 0.528 156 G N -0.770 107.922 108.800 -0.180 0.000 2.818 156 G HA2 0.773 4.733 3.960 -0.000 0.000 0.286 156 G HA3 0.773 4.733 3.960 -0.000 0.000 0.286 156 G C 0.044 174.815 174.900 -0.214 0.000 1.364 156 G CA 0.518 45.525 45.100 -0.154 0.000 0.938 156 G HN 1.552 nan 8.290 nan 0.000 0.490 157 N N -1.860 116.746 118.700 -0.158 0.000 2.327 157 N HA 0.358 5.098 4.740 -0.000 0.000 0.285 157 N C 0.756 176.160 175.510 -0.177 0.000 1.299 157 N CA 0.588 53.538 53.050 -0.167 0.000 0.944 157 N CB 0.090 38.519 38.487 -0.097 0.000 1.067 157 N HN 0.535 nan 8.380 nan 0.000 0.514 158 T N -5.541 108.960 114.554 -0.088 0.000 3.339 158 T HA 0.245 4.595 4.350 -0.000 0.000 0.292 158 T C -0.537 174.212 174.700 0.082 0.000 1.012 158 T CA -0.687 61.444 62.100 0.051 0.000 0.937 158 T CB -1.319 67.617 68.868 0.113 0.000 1.164 158 T HN 0.393 nan 8.240 nan 0.000 0.509 159 T N 3.360 117.929 114.554 0.026 0.000 2.738 159 T HA 0.557 4.907 4.350 -0.000 0.000 0.293 159 T C 0.735 175.421 174.700 -0.023 0.000 0.913 159 T CA -0.330 61.778 62.100 0.012 0.000 1.103 159 T CB 0.432 69.296 68.868 -0.006 0.000 0.880 159 T HN 0.653 nan 8.240 nan 0.000 0.526 160 A N 5.008 127.798 122.820 -0.049 0.000 2.548 160 A HA 0.421 4.741 4.320 -0.000 0.000 0.247 160 A C 0.524 177.841 177.584 -0.445 0.000 1.067 160 A CA -0.181 51.696 52.037 -0.266 0.000 0.757 160 A CB 0.006 18.897 19.000 -0.181 0.000 0.996 160 A HN 0.884 nan 8.150 nan 0.000 0.504 161 Q N 1.766 121.157 119.800 -0.682 0.000 2.630 161 Q HA 0.578 4.918 4.340 -0.000 0.000 0.295 161 Q C -1.364 174.460 176.000 -0.294 0.000 0.944 161 Q CA -0.973 54.586 55.803 -0.408 0.000 0.766 161 Q CB 0.859 29.530 28.738 -0.112 0.000 1.471 161 Q HN 0.501 nan 8.270 nan 0.000 0.416 162 I N 2.477 123.076 120.570 0.048 0.000 2.587 162 I HA 0.019 4.189 4.170 -0.000 0.000 0.284 162 I C 0.214 176.366 176.117 0.058 0.000 1.134 162 I CA -0.165 61.192 61.300 0.094 0.000 1.410 162 I CB 0.196 38.109 38.000 -0.145 0.000 1.392 162 I HN 0.507 nan 8.210 nan 0.000 0.545 163 N N 6.545 125.351 118.700 0.177 0.000 2.399 163 N HA -0.060 4.680 4.740 -0.000 0.000 0.259 163 N C 1.052 176.633 175.510 0.118 0.000 1.160 163 N CA 0.312 53.465 53.050 0.172 0.000 0.946 163 N CB 0.633 39.293 38.487 0.289 0.000 1.156 163 N HN 0.632 nan 8.380 nan 0.000 0.489 164 E N 3.250 123.413 120.200 -0.062 0.000 2.147 164 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 164 E C 0.090 176.586 176.600 -0.173 0.000 1.005 164 E CA 1.534 57.804 56.400 -0.217 0.000 0.810 164 E CB 0.023 29.441 29.700 -0.469 0.000 0.736 164 E HN 0.726 nan 8.360 nan 0.000 0.460 165 Y N -0.183 120.223 120.300 0.176 0.000 2.466 165 Y HA 0.095 4.645 4.550 -0.000 0.000 0.272 165 Y C 2.298 178.332 175.900 0.223 0.000 1.169 165 Y CA 0.616 58.807 58.100 0.153 0.000 1.285 165 Y CB 0.340 38.870 38.460 0.116 0.000 1.078 165 Y HN 0.102 nan 8.280 nan 0.000 0.523 166 S N -0.790 115.181 115.700 0.452 0.000 2.558 166 S HA 0.099 4.569 4.470 -0.000 0.000 0.217 166 S C 0.480 175.525 174.600 0.741 0.000 0.975 166 S CA -0.213 58.344 58.200 0.595 0.000 0.912 166 S CB -0.540 62.990 63.200 0.552 0.000 0.776 166 S HN 0.268 nan 8.310 nan 0.000 0.526 167 L N 3.974 125.560 121.223 0.606 0.000 2.513 167 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 167 L C 0.040 177.417 176.870 0.845 0.000 1.187 167 L CA -0.119 55.082 54.840 0.602 0.000 0.895 167 L CB 0.075 42.386 42.059 0.420 0.000 1.147 167 L HN 0.590 nan 8.230 nan 0.000 0.483 168 W N 3.803 125.469 121.300 0.609 0.000 2.998 168 W HA 0.492 5.152 4.660 -0.000 0.000 0.335 168 W C -1.186 175.657 176.519 0.539 0.000 1.110 168 W CA -1.347 56.349 57.345 0.585 0.000 1.230 168 W CB 0.896 30.530 29.460 0.290 0.000 1.405 168 W HN 0.561 nan 8.180 nan 0.000 0.493 169 D N 1.894 122.610 120.400 0.527 0.000 2.442 169 D HA 0.391 5.031 4.640 -0.000 0.000 0.254 169 D C 1.402 177.943 176.300 0.401 0.000 1.069 169 D CA -0.832 53.319 54.000 0.251 0.000 1.017 169 D CB 1.481 42.374 40.800 0.155 0.000 1.172 169 D HN 0.405 nan 8.370 nan 0.000 0.561 170 I N -3.509 117.114 120.570 0.089 0.000 3.334 170 I HA 0.050 4.220 4.170 -0.000 0.000 0.282 170 I C 0.606 176.817 176.117 0.157 0.000 1.313 170 I CA 0.472 61.851 61.300 0.132 0.000 1.396 170 I CB -0.395 37.521 38.000 -0.140 0.000 1.054 170 I HN 0.169 nan 8.210 nan 0.000 0.495 171 K N 0.734 121.295 120.400 0.268 0.000 2.676 171 K HA 0.300 4.620 4.320 -0.000 0.000 0.205 171 K C -0.912 175.927 176.600 0.398 0.000 1.084 171 K CA -0.160 56.302 56.287 0.292 0.000 1.057 171 K CB 0.755 33.453 32.500 0.331 0.000 0.791 171 K HN 0.234 nan 8.250 nan 0.000 0.484 172 F N 1.953 122.072 119.950 0.281 0.000 3.397 172 F HA 0.207 4.734 4.527 -0.000 0.000 0.406 172 F C -1.454 174.664 175.800 0.529 0.000 1.166 172 F CA -0.571 57.670 58.000 0.401 0.000 1.322 172 F CB 0.660 39.898 39.000 0.395 0.000 2.322 172 F HN -0.057 nan 8.300 nan 0.000 0.709 173 R N 2.656 123.332 120.500 0.293 0.000 2.716 173 R HA 0.653 4.993 4.340 -0.000 0.000 0.271 173 R C -3.342 172.616 176.300 -0.570 0.000 1.028 173 R CA -2.282 53.759 56.100 -0.098 0.000 0.883 173 R CB 0.940 31.243 30.300 0.005 0.000 1.250 173 R HN 0.028 nan 8.270 nan 0.000 0.465 174 P HA -0.042 nan 4.420 nan 0.000 0.264 174 P C 0.169 177.208 177.300 -0.435 0.000 1.183 174 P CA 0.544 62.988 63.100 -1.093 0.000 0.763 174 P CB 0.822 31.954 31.700 -0.947 0.000 0.807 175 A N 3.743 126.448 122.820 -0.192 0.000 2.070 175 A HA 0.049 4.369 4.320 -0.000 0.000 0.220 175 A C 1.215 178.742 177.584 -0.096 0.000 1.159 175 A CA 1.351 53.334 52.037 -0.090 0.000 0.656 175 A CB -0.970 18.029 19.000 -0.002 0.000 0.800 175 A HN 0.640 nan 8.150 nan 0.000 0.453 176 A N -0.619 122.132 122.820 -0.115 0.000 2.386 176 A HA 0.452 4.772 4.320 -0.000 0.000 0.246 176 A C 1.383 178.901 177.584 -0.110 0.000 1.089 176 A CA -0.028 51.965 52.037 -0.075 0.000 0.790 176 A CB -0.004 18.973 19.000 -0.039 0.000 1.042 176 A HN 0.471 nan 8.150 nan 0.000 0.497 177 L N -0.497 120.685 121.223 -0.067 0.000 2.013 177 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 177 L C 0.755 177.559 176.870 -0.110 0.000 1.073 177 L CA 1.812 56.604 54.840 -0.080 0.000 0.753 177 L CB -0.595 41.422 42.059 -0.070 0.000 0.890 177 L HN 0.784 nan 8.230 nan 0.000 0.432 178 D N -0.049 120.287 120.400 -0.106 0.000 2.492 178 D HA 0.205 4.845 4.640 -0.000 0.000 0.248 178 D C -1.867 174.282 176.300 -0.252 0.000 1.101 178 D CA -2.431 51.478 54.000 -0.151 0.000 0.840 178 D CB 1.783 42.541 40.800 -0.071 0.000 1.209 178 D HN -0.151 nan 8.370 nan 0.000 0.524 179 P HA 0.053 nan 4.420 nan 0.000 0.245 179 P C 0.121 177.139 177.300 -0.470 0.000 1.212 179 P CA -0.044 62.632 63.100 -0.708 0.000 0.774 179 P CB 0.360 31.147 31.700 -1.522 0.000 0.999 180 R N 0.420 120.768 120.500 -0.254 0.000 2.537 180 R HA 0.345 4.685 4.340 -0.000 0.000 0.280 180 R C 1.015 177.315 176.300 0.001 0.000 1.058 180 R CA 0.774 56.823 56.100 -0.085 0.000 1.057 180 R CB -0.346 29.851 30.300 -0.171 0.000 0.973 180 R HN 0.136 nan 8.270 nan 0.000 0.438 181 G N 2.959 111.819 108.800 0.099 0.000 2.295 181 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.287 181 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.287 181 G C -0.055 174.845 174.900 -0.000 0.000 1.055 181 G CA 0.204 45.312 45.100 0.013 0.000 0.922 181 G HN 0.414 nan 8.290 nan 0.000 0.503 182 M N -0.927 118.733 119.600 0.100 0.000 2.727 182 M HA 0.710 5.190 4.480 -0.000 0.000 0.300 182 M C -0.062 176.462 176.300 0.373 0.000 1.246 182 M CA -0.715 54.703 55.300 0.195 0.000 0.835 182 M CB 2.589 35.312 32.600 0.205 0.000 1.755 182 M HN 0.228 nan 8.290 nan 0.000 0.473 183 T N 1.234 115.995 114.554 0.344 0.000 2.952 183 T HA 0.491 4.841 4.350 -0.000 0.000 0.305 183 T C -1.808 172.695 174.700 -0.327 0.000 1.064 183 T CA -0.651 61.557 62.100 0.179 0.000 1.008 183 T CB 1.351 70.299 68.868 0.133 0.000 1.078 183 T HN 0.542 nan 8.240 nan 0.000 0.459 184 L N 6.402 127.109 121.223 -0.861 0.000 2.407 184 L HA 0.517 4.857 4.340 -0.000 0.000 0.282 184 L C -0.503 175.638 176.870 -1.215 0.000 1.110 184 L CA 0.043 53.978 54.840 -1.508 0.000 0.863 184 L CB 0.199 41.285 42.059 -1.621 0.000 1.207 184 L HN 0.486 nan 8.230 nan 0.000 0.454 185 V N 7.287 126.315 119.914 -1.477 0.000 2.405 185 V HA 0.369 4.489 4.120 -0.000 0.000 0.264 185 V C 1.318 176.399 176.094 -1.688 0.000 1.048 185 V CA 0.276 61.364 62.300 -2.020 0.000 0.966 185 V CB 0.125 30.737 31.823 -2.018 0.000 1.015 185 V HN 1.104 nan 8.190 nan 0.000 0.477 186 A N 4.444 126.273 122.820 -1.652 0.000 2.829 186 A HA -0.140 4.180 4.320 -0.000 0.000 0.267 186 A C 1.825 179.161 177.584 -0.412 0.000 1.370 186 A CA 1.376 53.009 52.037 -0.674 0.000 0.900 186 A CB -1.770 16.918 19.000 -0.521 0.000 1.044 186 A HN 2.543 nan 8.150 nan 0.000 0.691 187 G N -3.314 105.175 108.800 -0.517 0.000 2.153 187 G HA2 0.064 4.024 3.960 -0.000 0.000 0.252 187 G HA3 0.064 4.024 3.960 -0.000 0.000 0.252 187 G C 1.088 175.836 174.900 -0.254 0.000 0.994 187 G CA 1.461 46.362 45.100 -0.333 0.000 0.698 187 G HN 2.376 nan 8.290 nan 0.000 0.521 188 A N -0.989 121.617 122.820 -0.355 0.000 1.988 188 A HA 0.796 5.116 4.320 -0.000 0.000 0.201 188 A C 0.617 178.244 177.584 0.072 0.000 1.410 188 A CA 1.605 53.600 52.037 -0.070 0.000 0.832 188 A CB 0.382 19.390 19.000 0.013 0.000 0.981 188 A HN 1.610 nan 8.150 nan 0.000 0.492 189 F N -5.102 114.662 119.950 -0.310 0.000 2.789 189 F HA 0.734 5.261 4.527 -0.000 0.000 0.319 189 F C -1.880 173.699 175.800 -0.367 0.000 1.168 189 F CA -2.026 55.875 58.000 -0.165 0.000 0.934 189 F CB 0.427 39.392 39.000 -0.058 0.000 1.375 189 F HN -0.011 nan 8.300 nan 0.000 0.480 190 W N 1.567 122.860 121.300 -0.012 0.000 2.520 190 W HA 0.802 5.462 4.660 -0.000 0.000 0.323 190 W C -0.528 176.009 176.519 0.031 0.000 1.062 190 W CA -0.765 56.513 57.345 -0.113 0.000 1.215 190 W CB 1.893 31.329 29.460 -0.040 0.000 1.340 190 W HN 0.774 nan 8.180 nan 0.000 0.516 191 A N 2.464 125.345 122.820 0.101 0.000 2.365 191 A HA 0.542 4.862 4.320 -0.000 0.000 0.318 191 A C -0.825 176.830 177.584 0.118 0.000 1.091 191 A CA -0.772 51.347 52.037 0.137 0.000 0.763 191 A CB 0.751 19.782 19.000 0.053 0.000 1.248 191 A HN 0.526 nan 8.150 nan 0.000 0.442 192 D N 1.442 121.912 120.400 0.116 0.000 2.493 192 D HA 0.082 4.722 4.640 -0.000 0.000 0.240 192 D C 1.264 177.563 176.300 -0.002 0.000 1.142 192 D CA 0.335 54.378 54.000 0.072 0.000 0.872 192 D CB 0.653 41.509 40.800 0.094 0.000 1.173 192 D HN 0.430 nan 8.370 nan 0.000 0.467 193 I N 1.669 122.164 120.570 -0.126 0.000 2.315 193 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 193 I C 0.360 176.193 176.117 -0.473 0.000 1.117 193 I CA 1.164 62.234 61.300 -0.383 0.000 1.404 193 I CB -0.009 37.565 38.000 -0.710 0.000 1.071 193 I HN 0.328 nan 8.210 nan 0.000 0.419 194 Y N -0.388 119.947 120.300 0.058 0.000 2.549 194 Y HA 0.529 5.079 4.550 0.000 0.000 0.339 194 Y C 0.076 176.025 175.900 0.082 0.000 1.053 194 Y CA -1.232 56.912 58.100 0.073 0.000 1.105 194 Y CB 0.707 39.203 38.460 0.060 0.000 1.258 194 Y HN -0.225 nan 8.280 nan 0.000 0.478 195 L N 2.107 123.486 121.223 0.260 0.000 2.464 195 L HA 0.134 4.474 4.340 -0.000 0.000 0.264 195 L C -0.060 176.921 176.870 0.185 0.000 1.199 195 L CA -0.580 54.380 54.840 0.200 0.000 0.818 195 L CB 0.274 42.444 42.059 0.185 0.000 1.102 195 L HN 0.484 nan 8.230 nan 0.000 0.473 196 L N 1.629 122.961 121.223 0.182 0.000 2.559 196 L HA 0.215 4.555 4.340 -0.000 0.000 0.274 196 L C 0.628 177.589 176.870 0.152 0.000 1.205 196 L CA 0.527 55.460 54.840 0.155 0.000 0.907 196 L CB 0.365 42.538 42.059 0.188 0.000 1.153 196 L HN 0.572 nan 8.230 nan 0.000 0.490 197 G N 3.695 112.563 108.800 0.114 0.000 2.537 197 G HA2 0.402 4.362 3.960 -0.000 0.000 0.273 197 G HA3 0.402 4.362 3.960 -0.000 0.000 0.273 197 G C 0.713 175.692 174.900 0.132 0.000 1.189 197 G CA -0.235 44.924 45.100 0.099 0.000 0.881 197 G HN 0.625 nan 8.290 nan 0.000 0.535 198 V N 0.731 120.706 119.914 0.101 0.000 2.488 198 V HA -0.079 4.041 4.120 -0.000 0.000 0.246 198 V C 1.292 177.442 176.094 0.093 0.000 1.046 198 V CA 0.991 63.356 62.300 0.109 0.000 1.053 198 V CB -0.366 31.494 31.823 0.061 0.000 0.679 198 V HN 0.628 nan 8.190 nan 0.000 0.458 199 N N 1.019 119.735 118.700 0.026 0.000 3.052 199 N HA 0.053 4.793 4.740 -0.000 0.000 0.302 199 N C 1.097 176.568 175.510 -0.067 0.000 1.332 199 N CA 0.153 53.169 53.050 -0.058 0.000 1.129 199 N CB 0.008 38.467 38.487 -0.048 0.000 1.436 199 N HN 0.797 nan 8.380 nan 0.000 0.536 200 H N -1.084 117.975 119.070 -0.018 0.000 2.456 200 H HA 0.032 4.588 4.556 -0.000 0.000 0.296 200 H C 1.893 177.268 175.328 0.079 0.000 1.079 200 H CA 0.601 56.634 56.048 -0.025 0.000 1.322 200 H CB -0.100 29.592 29.762 -0.117 0.000 1.388 200 H HN 0.175 nan 8.280 nan 0.000 0.538 201 L N 0.674 121.571 121.223 -0.544 0.000 2.046 201 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 201 L C 2.583 179.422 176.870 -0.051 0.000 1.077 201 L CA 1.967 56.653 54.840 -0.258 0.000 0.747 201 L CB -0.476 41.374 42.059 -0.348 0.000 0.896 201 L HN 0.691 nan 8.230 nan 0.000 0.432 202 T N -6.016 108.498 114.554 -0.067 0.000 3.037 202 T HA -0.003 4.347 4.350 -0.000 0.000 0.252 202 T C 1.309 176.008 174.700 -0.002 0.000 1.073 202 T CA 0.283 62.367 62.100 -0.026 0.000 1.091 202 T CB 0.085 68.930 68.868 -0.039 0.000 0.935 202 T HN 0.140 nan 8.240 nan 0.000 0.488 203 D N 1.214 121.619 120.400 0.009 0.000 2.355 203 D HA 0.339 4.979 4.640 -0.000 0.000 0.206 203 D C 1.306 177.632 176.300 0.044 0.000 1.010 203 D CA 1.059 55.069 54.000 0.016 0.000 0.875 203 D CB 0.611 41.417 40.800 0.010 0.000 0.966 203 D HN 0.693 nan 8.370 nan 0.000 0.512 204 G N 0.562 109.425 108.800 0.106 0.000 2.712 204 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.683 204 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.683 204 G C 0.963 175.873 174.900 0.017 0.000 1.320 204 G CA 0.160 45.333 45.100 0.122 0.000 0.847 204 G HN 0.089 nan 8.290 nan 0.000 0.553 205 T N -2.826 111.660 114.554 -0.114 0.000 2.904 205 T HA 0.302 4.652 4.350 -0.000 0.000 0.267 205 T C 1.490 176.211 174.700 0.034 0.000 1.059 205 T CA 2.001 64.031 62.100 -0.118 0.000 1.137 205 T CB 0.084 68.838 68.868 -0.191 0.000 0.879 205 T HN 1.836 nan 8.240 nan 0.000 0.467 206 S N 0.905 116.651 115.700 0.077 0.000 2.577 206 S HA 0.544 5.014 4.470 -0.000 0.000 0.294 206 S C -0.821 173.923 174.600 0.240 0.000 1.161 206 S CA -0.885 57.423 58.200 0.180 0.000 1.143 206 S CB 0.211 63.497 63.200 0.144 0.000 0.991 206 S HN 0.498 nan 8.310 nan 0.000 0.475 207 K N 3.218 123.727 120.400 0.182 0.000 2.426 207 K HA 0.339 4.659 4.320 -0.000 0.000 0.251 207 K C -1.544 174.825 176.600 -0.386 0.000 0.941 207 K CA -0.890 55.418 56.287 0.035 0.000 0.808 207 K CB 1.467 33.972 32.500 0.008 0.000 1.265 207 K HN 0.616 nan 8.250 nan 0.000 0.432 208 Y N 3.256 123.115 120.300 -0.736 0.000 2.359 208 Y HA 0.099 4.649 4.550 -0.000 0.000 0.330 208 Y C 0.179 175.812 175.900 -0.445 0.000 1.143 208 Y CA 0.657 58.154 58.100 -1.006 0.000 1.318 208 Y CB 0.505 38.607 38.460 -0.597 0.000 1.234 208 Y HN 0.956 nan 8.280 nan 0.000 0.522 209 N N 2.746 120.809 118.700 -1.061 0.000 2.681 209 N HA -0.179 4.561 4.740 -0.000 0.000 0.259 209 N C -1.955 173.347 175.510 -0.348 0.000 1.066 209 N CA 0.944 53.542 53.050 -0.754 0.000 0.717 209 N CB -0.914 37.099 38.487 -0.790 0.000 0.885 209 N HN 0.655 nan 8.380 nan 0.000 0.547 210 V N 0.348 120.101 119.914 -0.268 0.000 3.114 210 V HA 0.658 4.778 4.120 -0.000 0.000 0.308 210 V C 0.118 176.153 176.094 -0.098 0.000 1.168 210 V CA -0.151 62.064 62.300 -0.142 0.000 1.015 210 V CB 2.110 33.876 31.823 -0.095 0.000 1.050 210 V HN 0.305 nan 8.190 nan 0.000 0.433 211 T N 5.711 120.232 114.554 -0.055 0.000 2.871 211 T HA 0.311 4.661 4.350 -0.000 0.000 0.296 211 T C 0.150 174.861 174.700 0.018 0.000 0.998 211 T CA 0.529 62.615 62.100 -0.022 0.000 1.162 211 T CB -0.348 68.515 68.868 -0.008 0.000 0.947 211 T HN 0.495 nan 8.240 nan 0.000 0.536 212 I N 2.526 123.119 120.570 0.038 0.000 2.474 212 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 212 I C 0.962 177.165 176.117 0.144 0.000 1.048 212 I CA -0.797 60.561 61.300 0.097 0.000 1.383 212 I CB 0.774 38.839 38.000 0.107 0.000 1.412 212 I HN 0.657 nan 8.210 nan 0.000 0.531 213 A N 5.401 128.345 122.820 0.208 0.000 2.450 213 A HA 0.427 4.747 4.320 -0.000 0.000 0.255 213 A C -0.487 177.346 177.584 0.415 0.000 1.096 213 A CA -0.148 52.053 52.037 0.274 0.000 0.778 213 A CB 0.033 19.185 19.000 0.253 0.000 1.031 213 A HN 0.843 nan 8.150 nan 0.000 0.494 214 D N 0.121 120.738 120.400 0.361 0.000 2.812 214 D HA 0.482 5.122 4.640 -0.000 0.000 0.318 214 D C 1.065 177.549 176.300 0.308 0.000 1.234 214 D CA 0.021 54.234 54.000 0.355 0.000 0.989 214 D CB 0.141 41.062 40.800 0.202 0.000 1.442 214 D HN 0.337 nan 8.370 nan 0.000 0.537 215 G N -0.587 108.338 108.800 0.209 0.000 2.475 215 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 215 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 215 G C 1.070 176.021 174.900 0.085 0.000 1.125 215 G CA 1.484 46.666 45.100 0.137 0.000 0.755 215 G HN 0.365 nan 8.290 nan 0.000 0.565 216 S N 0.863 116.600 115.700 0.062 0.000 2.310 216 S HA 0.301 4.771 4.470 -0.000 0.000 0.205 216 S C 1.824 176.461 174.600 0.062 0.000 1.020 216 S CA 0.416 58.642 58.200 0.044 0.000 0.939 216 S CB -0.320 62.894 63.200 0.022 0.000 0.919 216 S HN 0.508 nan 8.310 nan 0.000 0.501 217 A N 3.380 126.243 122.820 0.071 0.000 3.052 217 A HA 0.423 4.743 4.320 -0.000 0.000 0.266 217 A C 0.661 178.308 177.584 0.104 0.000 1.855 217 A CA -0.442 51.638 52.037 0.072 0.000 1.473 217 A CB -0.970 18.067 19.000 0.062 0.000 1.038 217 A HN 0.437 nan 8.150 nan 0.000 0.619 218 S N 1.308 117.069 115.700 0.100 0.000 2.585 218 S HA 0.472 4.942 4.470 -0.000 0.000 0.273 218 S C -2.590 172.057 174.600 0.078 0.000 1.339 218 S CA -1.158 57.104 58.200 0.104 0.000 1.028 218 S CB 0.345 63.618 63.200 0.122 0.000 0.906 218 S HN 0.344 nan 8.310 nan 0.000 0.528 219 P HA 0.164 nan 4.420 nan 0.000 0.269 219 P C -0.332 177.062 177.300 0.156 0.000 1.215 219 P CA -0.437 62.715 63.100 0.087 0.000 0.780 219 P CB 0.358 31.990 31.700 -0.114 0.000 0.898 220 K N 1.809 122.293 120.400 0.140 0.000 2.485 220 K HA -0.020 4.300 4.320 -0.000 0.000 0.277 220 K C 0.492 177.019 176.600 -0.120 0.000 0.990 220 K CA 0.228 56.489 56.287 -0.043 0.000 0.994 220 K CB 0.265 32.658 32.500 -0.178 0.000 0.906 220 K HN 0.418 nan 8.250 nan 0.000 0.488 221 K N 1.759 121.873 120.400 -0.476 0.000 2.416 221 K HA -0.040 4.280 4.320 -0.000 0.000 0.283 221 K C 0.094 176.544 176.600 -0.249 0.000 1.037 221 K CA 0.144 55.926 56.287 -0.841 0.000 0.995 221 K CB 0.510 32.585 32.500 -0.709 0.000 0.938 221 K HN 0.543 nan 8.250 nan 0.000 0.475 222 S N 2.981 118.683 115.700 0.003 0.000 2.544 222 S HA -0.045 4.425 4.470 -0.000 0.000 0.290 222 S C 1.322 176.048 174.600 0.210 0.000 1.276 222 S CA 0.158 58.460 58.200 0.170 0.000 1.075 222 S CB 0.564 64.020 63.200 0.425 0.000 0.849 222 S HN 0.745 nan 8.310 nan 0.000 0.494 223 T N 3.069 117.741 114.554 0.197 0.000 2.995 223 T HA 0.008 4.358 4.350 -0.000 0.000 0.269 223 T C 1.433 176.212 174.700 0.131 0.000 1.091 223 T CA 0.791 62.977 62.100 0.143 0.000 1.128 223 T CB -0.229 68.704 68.868 0.109 0.000 0.891 223 T HN 0.719 nan 8.240 nan 0.000 0.492 224 K N 0.136 120.671 120.400 0.225 0.000 2.283 224 K HA 0.107 4.427 4.320 -0.000 0.000 0.202 224 K C 0.108 176.531 176.600 -0.295 0.000 1.048 224 K CA 0.788 57.019 56.287 -0.094 0.000 0.948 224 K CB -0.085 32.275 32.500 -0.233 0.000 0.742 224 K HN 0.425 nan 8.250 nan 0.000 0.458 225 F N 0.087 120.108 119.950 0.118 0.000 2.928 225 F HA 0.259 4.786 4.527 -0.000 0.000 0.337 225 F C 0.867 176.700 175.800 0.056 0.000 1.259 225 F CA -0.395 57.657 58.000 0.086 0.000 1.267 225 F CB 1.134 40.206 39.000 0.120 0.000 0.986 225 F HN 0.067 nan 8.300 nan 0.000 0.507 226 G N 0.222 109.095 108.800 0.122 0.000 2.143 226 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.248 226 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.248 226 G C 0.601 175.526 174.900 0.042 0.000 0.991 226 G CA -0.183 44.959 45.100 0.070 0.000 0.689 226 G HN 0.816 nan 8.290 nan 0.000 0.522 227 G N -0.063 108.763 108.800 0.043 0.000 2.415 227 G HA2 0.518 4.478 3.960 -0.000 0.000 0.269 227 G HA3 0.518 4.478 3.960 -0.000 0.000 0.269 227 G C 0.617 175.501 174.900 -0.026 0.000 1.209 227 G CA 0.483 45.566 45.100 -0.029 0.000 0.835 227 G HN 0.522 nan 8.290 nan 0.000 0.534 228 D N -0.642 119.728 120.400 -0.049 0.000 2.348 228 D HA 0.242 4.882 4.640 -0.000 0.000 0.211 228 D C 1.615 177.888 176.300 -0.045 0.000 0.998 228 D CA 0.810 54.787 54.000 -0.039 0.000 0.873 228 D CB 0.326 41.103 40.800 -0.038 0.000 0.925 228 D HN 0.888 nan 8.370 nan 0.000 0.524 229 G N -0.499 108.262 108.800 -0.064 0.000 2.253 229 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.209 229 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.209 229 G C 1.165 176.014 174.900 -0.085 0.000 0.997 229 G CA 0.479 45.536 45.100 -0.070 0.000 0.640 229 G HN 0.674 nan 8.290 nan 0.000 0.496 230 S N -0.573 115.080 115.700 -0.080 0.000 2.663 230 S HA 0.708 5.178 4.470 -0.000 0.000 0.247 230 S C 1.253 175.803 174.600 -0.084 0.000 1.074 230 S CA 1.438 59.592 58.200 -0.077 0.000 0.955 230 S CB 0.355 63.522 63.200 -0.055 0.000 0.901 230 S HN 1.883 nan 8.310 nan 0.000 0.505 231 A N 1.963 124.728 122.820 -0.092 0.000 2.531 231 A HA 0.692 5.012 4.320 -0.000 0.000 0.236 231 A C 0.519 178.009 177.584 -0.157 0.000 1.062 231 A CA 0.297 52.271 52.037 -0.105 0.000 0.760 231 A CB -0.281 18.657 19.000 -0.103 0.000 0.995 231 A HN 1.010 nan 8.150 nan 0.000 0.501 232 A N 1.758 124.500 122.820 -0.130 0.000 2.311 232 A HA 0.686 5.006 4.320 -0.000 0.000 0.334 232 A C -0.568 176.928 177.584 -0.146 0.000 1.139 232 A CA -0.625 51.324 52.037 -0.147 0.000 0.830 232 A CB 0.254 19.231 19.000 -0.039 0.000 1.234 232 A HN 0.716 nan 8.150 nan 0.000 0.483 233 Y N 0.675 120.961 120.300 -0.025 0.000 2.550 233 Y HA 0.086 4.636 4.550 0.000 0.000 0.343 233 Y C 2.025 177.921 175.900 -0.007 0.000 1.245 233 Y CA 1.077 59.163 58.100 -0.023 0.000 1.462 233 Y CB 0.520 38.950 38.460 -0.052 0.000 1.340 233 Y HN 0.742 nan 8.280 nan 0.000 0.604 234 S N -1.186 114.617 115.700 0.171 0.000 2.489 234 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 234 S C -0.097 174.559 174.600 0.094 0.000 0.995 234 S CA 0.823 59.082 58.200 0.098 0.000 0.934 234 S CB -0.511 62.730 63.200 0.069 0.000 0.771 234 S HN 0.787 nan 8.310 nan 0.000 0.522 235 D N -0.971 119.503 120.400 0.122 0.000 2.744 235 D HA 0.520 5.160 4.640 -0.000 0.000 0.304 235 D C 0.006 176.400 176.300 0.156 0.000 1.179 235 D CA -0.568 53.499 54.000 0.112 0.000 1.024 235 D CB 0.487 41.337 40.800 0.084 0.000 1.453 235 D HN -0.007 nan 8.370 nan 0.000 0.529 236 G N -0.868 108.077 108.800 0.242 0.000 4.294 236 G HA2 0.549 4.509 3.960 -0.000 0.000 0.301 236 G HA3 0.549 4.509 3.960 -0.000 0.000 0.301 236 G C 0.223 175.532 174.900 0.681 0.000 1.321 236 G CA -0.085 45.317 45.100 0.505 0.000 1.190 236 G HN 0.655 nan 8.290 nan 0.000 0.600 237 A N -0.230 122.824 122.820 0.391 0.000 2.425 237 A HA 0.335 4.655 4.320 -0.000 0.000 0.242 237 A C 1.037 178.674 177.584 0.087 0.000 1.077 237 A CA -0.311 51.918 52.037 0.319 0.000 0.781 237 A CB 0.448 19.585 19.000 0.228 0.000 1.020 237 A HN 0.617 nan 8.150 nan 0.000 0.494 238 W N 1.380 122.168 121.300 -0.855 0.000 2.302 238 W HA -0.321 4.339 4.660 -0.000 0.000 0.320 238 W C 1.391 177.501 176.519 -0.682 0.000 1.241 238 W CA 2.565 58.958 57.345 -1.587 0.000 1.264 238 W CB -0.563 27.668 29.460 -2.049 0.000 1.154 238 W HN 0.798 nan 8.180 nan 0.000 0.483 239 Y N 0.943 121.166 120.300 -0.128 0.000 2.132 239 Y HA -0.375 4.175 4.550 -0.000 0.000 0.280 239 Y C 2.483 178.087 175.900 -0.494 0.000 1.193 239 Y CA 2.176 60.132 58.100 -0.240 0.000 1.157 239 Y CB -1.548 36.881 38.460 -0.051 0.000 0.966 239 Y HN 0.067 nan 8.280 nan 0.000 0.511 240 N N -0.815 117.681 118.700 -0.339 0.000 2.142 240 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 240 N C 1.751 176.842 175.510 -0.699 0.000 1.023 240 N CA 1.264 53.859 53.050 -0.759 0.000 0.852 240 N CB -0.781 37.135 38.487 -0.952 0.000 0.998 240 N HN 0.304 nan 8.380 nan 0.000 0.424 241 F N 1.297 120.947 119.950 -0.500 0.000 2.206 241 F HA 0.038 4.565 4.527 0.000 0.000 0.298 241 F C 2.360 177.874 175.800 -0.476 0.000 1.090 241 F CA 0.777 58.550 58.000 -0.378 0.000 1.323 241 F CB -0.357 38.533 39.000 -0.183 0.000 1.028 241 F HN 0.003 nan 8.300 nan 0.000 0.492 242 A N -0.296 122.162 122.820 -0.603 0.000 1.902 242 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 242 A C 2.128 179.464 177.584 -0.412 0.000 1.181 242 A CA 1.791 53.426 52.037 -0.669 0.000 0.623 242 A CB -0.804 17.410 19.000 -1.310 0.000 0.818 242 A HN 0.413 nan 8.150 nan 0.000 0.443 243 E N -0.357 119.576 120.200 -0.444 0.000 2.058 243 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 243 E C 1.917 178.410 176.600 -0.178 0.000 0.997 243 E CA 1.494 57.640 56.400 -0.423 0.000 0.801 243 E CB -0.122 29.283 29.700 -0.491 0.000 0.746 243 E HN 0.344 nan 8.360 nan 0.000 0.450 244 V N 0.915 120.720 119.914 -0.182 0.000 2.358 244 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 244 V C 2.376 178.487 176.094 0.029 0.000 1.047 244 V CA 1.375 63.602 62.300 -0.121 0.000 1.035 244 V CB -0.336 31.230 31.823 -0.428 0.000 0.658 244 V HN 0.392 nan 8.190 nan 0.000 0.452 245 M N -0.322 119.263 119.600 -0.025 0.000 2.117 245 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 245 M C 2.282 178.671 176.300 0.148 0.000 1.065 245 M CA 1.920 57.251 55.300 0.052 0.000 1.114 245 M CB -1.835 30.771 32.600 0.010 0.000 1.361 245 M HN 0.397 nan 8.290 nan 0.000 0.408 246 T N -0.517 114.110 114.554 0.122 0.000 2.684 246 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 246 T C 1.785 176.655 174.700 0.284 0.000 1.036 246 T CA 1.668 63.877 62.100 0.181 0.000 1.148 246 T CB -0.664 68.310 68.868 0.177 0.000 0.863 246 T HN 0.414 nan 8.240 nan 0.000 0.436 247 H N 1.145 120.380 119.070 0.274 0.000 2.460 247 H HA -0.129 4.427 4.556 -0.000 0.000 0.297 247 H C 1.031 176.404 175.328 0.074 0.000 1.103 247 H CA 1.551 57.745 56.048 0.243 0.000 1.292 247 H CB -0.184 29.779 29.762 0.334 0.000 1.376 247 H HN 0.486 nan 8.280 nan 0.000 0.531 248 H N -1.265 117.975 119.070 0.283 0.000 2.505 248 H HA 0.279 4.835 4.556 -0.000 0.000 0.286 248 H C 1.128 176.503 175.328 0.078 0.000 1.072 248 H CA 0.473 56.630 56.048 0.181 0.000 1.141 248 H CB 0.391 30.264 29.762 0.186 0.000 1.550 248 H HN 0.485 nan 8.280 nan 0.000 0.547 249 G N 1.339 110.230 108.800 0.151 0.000 2.295 249 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.287 249 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.287 249 G C -0.019 174.938 174.900 0.096 0.000 1.055 249 G CA 0.464 45.617 45.100 0.089 0.000 0.922 249 G HN 0.408 nan 8.290 nan 0.000 0.503 250 K N -1.111 119.361 120.400 0.121 0.000 2.372 250 K HA 0.809 5.129 4.320 -0.000 0.000 0.251 250 K C 0.394 177.046 176.600 0.087 0.000 1.055 250 K CA -1.089 55.261 56.287 0.104 0.000 0.879 250 K CB 1.748 34.314 32.500 0.109 0.000 1.384 250 K HN 0.468 nan 8.250 nan 0.000 0.465 251 R N -0.128 120.422 120.500 0.082 0.000 2.817 251 R HA 0.507 4.847 4.340 -0.000 0.000 0.268 251 R C -0.984 175.364 176.300 0.081 0.000 1.027 251 R CA -0.985 55.155 56.100 0.068 0.000 0.928 251 R CB 0.466 30.812 30.300 0.076 0.000 1.228 251 R HN 0.327 nan 8.270 nan 0.000 0.469 252 L N 0.869 122.141 121.223 0.082 0.000 2.453 252 L HA 0.406 4.746 4.340 -0.000 0.000 0.261 252 L C -2.020 174.940 176.870 0.150 0.000 1.179 252 L CA -2.154 52.764 54.840 0.129 0.000 0.813 252 L CB 0.502 42.647 42.059 0.143 0.000 1.110 252 L HN 0.405 nan 8.230 nan 0.000 0.466 253 P HA 0.095 nan 4.420 nan 0.000 0.274 253 P C -0.965 176.394 177.300 0.099 0.000 1.231 253 P CA -0.443 62.720 63.100 0.105 0.000 0.790 253 P CB 0.570 32.368 31.700 0.164 0.000 0.951 254 N N 0.896 119.604 118.700 0.013 0.000 2.413 254 N HA 0.030 4.770 4.740 -0.000 0.000 0.266 254 N C 0.636 176.087 175.510 -0.098 0.000 1.238 254 N CA -0.293 52.796 53.050 0.065 0.000 0.972 254 N CB 0.279 38.813 38.487 0.078 0.000 1.210 254 N HN 0.277 nan 8.380 nan 0.000 0.547 255 Y N 1.848 122.079 120.300 -0.116 0.000 2.081 255 Y HA -0.249 4.301 4.550 -0.000 0.000 0.280 255 Y C 2.341 178.167 175.900 -0.124 0.000 1.163 255 Y CA 2.181 60.141 58.100 -0.232 0.000 1.135 255 Y CB -0.750 37.861 38.460 0.253 0.000 0.970 255 Y HN 0.689 nan 8.280 nan 0.000 0.498 256 N N 0.431 119.189 118.700 0.097 0.000 2.223 256 N HA -0.197 4.543 4.740 -0.000 0.000 0.185 256 N C 1.538 177.027 175.510 -0.036 0.000 1.016 256 N CA 1.856 54.902 53.050 -0.007 0.000 0.863 256 N CB -0.753 37.719 38.487 -0.024 0.000 0.983 256 N HN 0.513 nan 8.380 nan 0.000 0.429 257 E N -0.560 119.564 120.200 -0.126 0.000 2.072 257 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 257 E C 1.559 178.192 176.600 0.056 0.000 0.982 257 E CA 0.705 56.946 56.400 -0.264 0.000 0.803 257 E CB -0.236 29.120 29.700 -0.574 0.000 0.755 257 E HN 0.318 nan 8.360 nan 0.000 0.453 258 F N 2.261 122.125 119.950 -0.143 0.000 2.075 258 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 258 F C 2.531 178.360 175.800 0.049 0.000 1.113 258 F CA 2.038 59.971 58.000 -0.112 0.000 1.218 258 F CB -0.197 38.512 39.000 -0.486 0.000 0.984 258 F HN -0.053 nan 8.300 nan 0.000 0.472 259 Q N 0.172 120.111 119.800 0.231 0.000 2.368 259 Q HA -0.147 4.193 4.340 -0.000 0.000 0.210 259 Q C 1.796 177.883 176.000 0.146 0.000 0.982 259 Q CA 1.557 57.484 55.803 0.207 0.000 0.884 259 Q CB -0.551 28.279 28.738 0.154 0.000 0.933 259 Q HN 0.431 nan 8.270 nan 0.000 0.460 260 A N 1.493 124.386 122.820 0.122 0.000 1.881 260 A HA 0.065 4.385 4.320 -0.000 0.000 0.210 260 A C 2.099 179.791 177.584 0.180 0.000 1.239 260 A CA 0.659 52.784 52.037 0.147 0.000 0.629 260 A CB -0.598 18.471 19.000 0.114 0.000 0.906 260 A HN 0.472 nan 8.150 nan 0.000 0.460 261 L N -1.374 119.882 121.223 0.055 0.000 2.129 261 L HA 0.022 4.362 4.340 -0.000 0.000 0.212 261 L C 2.039 178.981 176.870 0.121 0.000 1.087 261 L CA 2.530 57.363 54.840 -0.012 0.000 0.757 261 L CB -0.740 41.304 42.059 -0.024 0.000 0.896 261 L HN 0.203 nan 8.230 nan 0.000 0.434 262 A N -1.382 121.395 122.820 -0.071 0.000 2.308 262 A HA 0.231 4.551 4.320 -0.000 0.000 0.217 262 A C 0.824 178.443 177.584 0.057 0.000 1.216 262 A CA -0.505 51.461 52.037 -0.119 0.000 0.864 262 A CB -0.797 17.898 19.000 -0.507 0.000 0.902 262 A HN 0.410 nan 8.150 nan 0.000 0.499 263 F N 0.712 120.696 119.950 0.057 0.000 2.602 263 F HA 0.369 4.896 4.527 -0.000 0.000 0.367 263 F C 1.394 177.112 175.800 -0.136 0.000 1.126 263 F CA 1.562 59.562 58.000 -0.001 0.000 1.321 263 F CB 0.535 39.568 39.000 0.054 0.000 1.094 263 F HN 0.354 nan 8.300 nan 0.000 0.594 264 G N 2.615 110.822 108.800 -0.988 0.000 2.254 264 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.225 264 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.225 264 G C 0.552 175.229 174.900 -0.372 0.000 1.003 264 G CA 0.037 44.714 45.100 -0.705 0.000 0.622 264 G HN 0.943 nan 8.290 nan 0.000 0.507 265 T N 1.817 116.237 114.554 -0.224 0.000 2.855 265 T HA 0.438 4.788 4.350 -0.000 0.000 0.314 265 T C 0.865 175.503 174.700 -0.103 0.000 1.077 265 T CA 1.185 63.238 62.100 -0.079 0.000 1.095 265 T CB 0.247 69.149 68.868 0.056 0.000 0.987 265 T HN 0.388 nan 8.240 nan 0.000 0.546 266 T N 5.688 120.205 114.554 -0.061 0.000 2.751 266 T HA 0.148 4.498 4.350 -0.000 0.000 0.290 266 T C 0.175 174.897 174.700 0.036 0.000 0.919 266 T CA -0.578 61.481 62.100 -0.070 0.000 1.136 266 T CB 0.212 68.986 68.868 -0.157 0.000 0.875 266 T HN 0.491 nan 8.240 nan 0.000 0.532 267 E N 2.026 122.227 120.200 0.000 0.000 2.383 267 E HA 0.369 4.719 4.350 -0.000 0.000 0.264 267 E C 0.969 177.600 176.600 0.052 0.000 1.050 267 E CA -0.112 56.310 56.400 0.036 0.000 0.896 267 E CB 0.470 30.182 29.700 0.019 0.000 0.982 267 E HN 0.843 nan 8.360 nan 0.000 0.424 268 A N 1.916 124.771 122.820 0.059 0.000 2.822 268 A HA -0.181 4.139 4.320 -0.000 0.000 0.287 268 A C 0.138 177.757 177.584 0.059 0.000 1.479 268 A CA 1.505 53.569 52.037 0.046 0.000 0.779 268 A CB -2.090 16.931 19.000 0.035 0.000 1.022 268 A HN 0.425 nan 8.150 nan 0.000 0.532 269 T N -0.235 114.385 114.554 0.111 0.000 2.906 269 T HA 0.748 5.098 4.350 -0.000 0.000 0.295 269 T C -0.088 174.727 174.700 0.192 0.000 1.075 269 T CA 0.114 62.323 62.100 0.182 0.000 1.005 269 T CB 1.993 71.014 68.868 0.255 0.000 1.136 269 T HN 0.588 nan 8.240 nan 0.000 0.498 270 S N 0.231 116.037 115.700 0.177 0.000 2.632 270 S HA 0.450 4.920 4.470 -0.000 0.000 0.289 270 S C 1.311 176.022 174.600 0.184 0.000 1.115 270 S CA -0.656 57.553 58.200 0.014 0.000 0.889 270 S CB 1.897 65.075 63.200 -0.037 0.000 1.116 270 S HN 0.750 nan 8.310 nan 0.000 0.486 271 S N 1.247 116.935 115.700 -0.020 0.000 2.399 271 S HA 0.129 4.599 4.470 -0.000 0.000 0.231 271 S C 1.123 175.859 174.600 0.226 0.000 1.022 271 S CA 1.745 60.068 58.200 0.205 0.000 0.983 271 S CB -1.055 62.214 63.200 0.114 0.000 0.803 271 S HN 1.602 nan 8.310 nan 0.000 0.480 272 G N -0.414 108.519 108.800 0.221 0.000 2.698 272 G HA2 0.291 4.251 3.960 -0.000 0.000 0.233 272 G HA3 0.291 4.251 3.960 -0.000 0.000 0.233 272 G C 0.692 175.708 174.900 0.193 0.000 1.352 272 G CA -0.300 44.925 45.100 0.207 0.000 0.879 272 G HN 1.829 nan 8.290 nan 0.000 0.567 273 G N -3.004 105.871 108.800 0.124 0.000 2.645 273 G HA2 0.283 4.243 3.960 -0.000 0.000 0.239 273 G HA3 0.283 4.243 3.960 -0.000 0.000 0.239 273 G C 1.082 175.985 174.900 0.005 0.000 1.331 273 G CA 1.783 46.895 45.100 0.020 0.000 0.890 273 G HN 2.697 nan 8.290 nan 0.000 0.572 274 T N -2.935 111.511 114.554 -0.180 0.000 3.044 274 T HA 0.519 4.869 4.350 -0.000 0.000 0.260 274 T C 0.244 174.553 174.700 -0.650 0.000 1.019 274 T CA 1.299 63.321 62.100 -0.130 0.000 0.921 274 T CB 0.651 69.502 68.868 -0.028 0.000 1.053 274 T HN 0.972 nan 8.240 nan 0.000 0.533 275 D N -0.328 119.328 120.400 -1.239 0.000 2.720 275 D HA 0.404 5.044 4.640 -0.000 0.000 0.239 275 D C -1.821 173.870 176.300 -1.015 0.000 1.218 275 D CA -0.483 52.622 54.000 -1.492 0.000 0.748 275 D CB 2.022 42.434 40.800 -0.647 0.000 1.387 275 D HN -0.044 nan 8.370 nan 0.000 0.438 276 V N 4.170 123.629 119.914 -0.758 0.000 2.320 276 V HA 0.347 4.467 4.120 -0.000 0.000 0.268 276 V C -1.625 174.395 176.094 -0.122 0.000 1.021 276 V CA -0.904 61.255 62.300 -0.234 0.000 0.813 276 V CB 1.317 33.142 31.823 0.004 0.000 1.054 276 V HN 0.485 nan 8.190 nan 0.000 0.444 277 P HA 0.130 nan 4.420 nan 0.000 0.245 277 P C 0.414 177.680 177.300 -0.057 0.000 1.203 277 P CA 0.472 63.523 63.100 -0.082 0.000 0.792 277 P CB 0.731 32.371 31.700 -0.100 0.000 0.997 278 T N 0.015 114.525 114.554 -0.075 0.000 2.971 278 T HA 0.289 4.639 4.350 -0.000 0.000 0.304 278 T C -0.637 173.978 174.700 -0.142 0.000 1.038 278 T CA -0.387 61.644 62.100 -0.115 0.000 1.007 278 T CB 1.575 70.352 68.868 -0.151 0.000 1.055 278 T HN -0.050 nan 8.240 nan 0.000 0.451 279 T N 0.726 115.175 114.554 -0.176 0.000 2.867 279 T HA 0.438 4.788 4.350 -0.000 0.000 0.297 279 T C 1.573 176.032 174.700 -0.403 0.000 0.989 279 T CA 0.343 62.333 62.100 -0.183 0.000 1.159 279 T CB 0.442 69.196 68.868 -0.191 0.000 0.928 279 T HN 1.231 nan 8.240 nan 0.000 0.538 280 G N 1.893 110.518 108.800 -0.291 0.000 2.205 280 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.261 280 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.261 280 G C 0.118 174.344 174.900 -1.124 0.000 0.980 280 G CA 0.065 44.776 45.100 -0.649 0.000 0.632 280 G HN 0.950 nan 8.290 nan 0.000 0.533 281 V N 0.870 120.420 119.914 -0.606 0.000 3.096 281 V HA 0.515 4.635 4.120 -0.000 0.000 0.319 281 V C 0.662 176.745 176.094 -0.018 0.000 1.082 281 V CA -1.217 60.874 62.300 -0.347 0.000 1.022 281 V CB 1.600 33.291 31.823 -0.220 0.000 1.103 281 V HN 0.289 nan 8.190 nan 0.000 0.455 282 N N 1.245 120.070 118.700 0.208 0.000 2.482 282 N HA 0.234 4.974 4.740 -0.000 0.000 0.260 282 N C 0.230 175.800 175.510 0.100 0.000 1.236 282 N CA 0.306 53.509 53.050 0.255 0.000 0.938 282 N CB 1.170 39.803 38.487 0.243 0.000 1.128 282 N HN 0.918 nan 8.380 nan 0.000 0.448 283 G N -0.408 108.443 108.800 0.085 0.000 2.572 283 G HA2 0.110 4.070 3.960 -0.000 0.000 0.261 283 G HA3 0.110 4.070 3.960 -0.000 0.000 0.261 283 G C -0.329 174.529 174.900 -0.070 0.000 1.197 283 G CA -0.393 44.687 45.100 -0.034 0.000 0.870 283 G HN 0.410 nan 8.290 nan 0.000 0.548 284 T N 0.809 115.271 114.554 -0.153 0.000 2.734 284 T HA 0.359 4.709 4.350 -0.000 0.000 0.269 284 T C 1.417 176.050 174.700 -0.112 0.000 0.964 284 T CA 1.359 63.378 62.100 -0.135 0.000 1.226 284 T CB -0.195 68.565 68.868 -0.180 0.000 0.910 284 T HN 1.741 nan 8.240 nan 0.000 0.534 285 G N 2.802 111.573 108.800 -0.049 0.000 2.198 285 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.257 285 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.257 285 G C 0.271 175.173 174.900 0.004 0.000 1.042 285 G CA -0.319 44.770 45.100 -0.018 0.000 0.791 285 G HN 1.208 nan 8.290 nan 0.000 0.502 286 A N 0.117 122.947 122.820 0.017 0.000 2.524 286 A HA 0.594 4.914 4.320 -0.000 0.000 0.250 286 A C 1.689 179.319 177.584 0.077 0.000 1.078 286 A CA 1.475 53.553 52.037 0.068 0.000 0.761 286 A CB 0.222 19.289 19.000 0.112 0.000 1.012 286 A HN 1.688 nan 8.150 nan 0.000 0.500 287 T N -0.442 114.168 114.554 0.094 0.000 3.067 287 T HA 0.207 4.557 4.350 -0.000 0.000 0.257 287 T C 0.636 175.379 174.700 0.072 0.000 1.105 287 T CA 0.771 62.916 62.100 0.075 0.000 1.104 287 T CB -0.457 68.455 68.868 0.073 0.000 0.925 287 T HN 1.203 nan 8.240 nan 0.000 0.498 288 S N 0.157 115.924 115.700 0.113 0.000 2.569 288 S HA 0.820 5.290 4.470 -0.000 0.000 0.280 288 S C -0.391 174.262 174.600 0.089 0.000 1.111 288 S CA -0.920 57.317 58.200 0.061 0.000 0.887 288 S CB 1.628 64.838 63.200 0.015 0.000 1.095 288 S HN 0.559 nan 8.310 nan 0.000 0.476 289 A N 2.489 125.282 122.820 -0.045 0.000 2.386 289 A HA 0.420 4.740 4.320 -0.000 0.000 0.248 289 A C 1.283 178.830 177.584 -0.062 0.000 1.082 289 A CA -0.494 51.507 52.037 -0.061 0.000 0.789 289 A CB -0.233 18.635 19.000 -0.219 0.000 1.025 289 A HN 1.280 nan 8.150 nan 0.000 0.490 290 W N 2.946 124.324 121.300 0.130 0.000 2.325 290 W HA -0.248 4.412 4.660 0.000 0.000 0.299 290 W C 1.028 177.634 176.519 0.145 0.000 1.215 290 W CA 1.441 58.929 57.345 0.239 0.000 1.244 290 W CB -0.883 28.696 29.460 0.198 0.000 1.140 290 W HN 0.860 nan 8.180 nan 0.000 0.523 291 N N 1.419 119.592 118.700 -0.878 0.000 2.494 291 N HA -0.145 4.595 4.740 -0.000 0.000 0.182 291 N C 1.559 176.785 175.510 -0.473 0.000 1.076 291 N CA 0.791 53.324 53.050 -0.861 0.000 0.908 291 N CB -0.868 36.783 38.487 -1.392 0.000 0.967 291 N HN 0.165 nan 8.380 nan 0.000 0.449 292 I N 0.664 120.895 120.570 -0.565 0.000 2.335 292 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 292 I C 0.159 175.883 176.117 -0.654 0.000 1.129 292 I CA 0.983 61.879 61.300 -0.672 0.000 1.402 292 I CB -0.524 36.960 38.000 -0.860 0.000 1.069 292 I HN -0.063 nan 8.210 nan 0.000 0.424 293 F N 0.650 120.594 119.950 -0.010 0.000 2.611 293 F HA 0.280 4.807 4.527 -0.000 0.000 0.321 293 F C 0.377 176.228 175.800 0.085 0.000 1.208 293 F CA -0.291 57.734 58.000 0.041 0.000 1.249 293 F CB -0.154 38.902 39.000 0.093 0.000 1.514 293 F HN -0.285 nan 8.300 nan 0.000 0.561 294 T N 0.091 114.715 114.554 0.117 0.000 2.881 294 T HA 0.366 4.716 4.350 -0.000 0.000 0.291 294 T C 0.061 174.775 174.700 0.024 0.000 0.990 294 T CA -0.829 61.344 62.100 0.122 0.000 0.976 294 T CB 1.434 70.374 68.868 0.120 0.000 0.970 294 T HN 0.362 nan 8.240 nan 0.000 0.438 295 S N 2.567 118.290 115.700 0.039 0.000 2.626 295 S HA 0.265 4.735 4.470 -0.000 0.000 0.257 295 S C 1.478 175.998 174.600 -0.132 0.000 1.288 295 S CA -0.643 57.538 58.200 -0.031 0.000 0.980 295 S CB 0.665 63.912 63.200 0.078 0.000 0.975 295 S HN 0.752 nan 8.310 nan 0.000 0.577 296 K N -0.443 119.747 120.400 -0.349 0.000 2.280 296 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 296 K C 0.395 176.652 176.600 -0.572 0.000 1.047 296 K CA 1.202 57.135 56.287 -0.589 0.000 0.942 296 K CB -0.060 31.837 32.500 -1.004 0.000 0.739 296 K HN 0.827 nan 8.250 nan 0.000 0.457 297 W N 0.173 121.463 121.300 -0.016 0.000 3.132 297 W HA 0.278 4.938 4.660 -0.000 0.000 0.364 297 W C 0.690 177.263 176.519 0.090 0.000 1.129 297 W CA 0.447 57.768 57.345 -0.041 0.000 1.815 297 W CB 0.358 29.631 29.460 -0.312 0.000 1.099 297 W HN 0.366 nan 8.180 nan 0.000 0.605 298 G N 1.226 110.147 108.800 0.201 0.000 2.137 298 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.237 298 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.237 298 G C -0.153 174.806 174.900 0.098 0.000 1.002 298 G CA -0.062 45.136 45.100 0.164 0.000 0.702 298 G HN -0.028 nan 8.290 nan 0.000 0.515 299 V N 0.764 120.738 119.914 0.101 0.000 2.446 299 V HA 0.347 4.467 4.120 -0.000 0.000 0.276 299 V C 1.149 177.292 176.094 0.081 0.000 1.030 299 V CA -0.415 61.911 62.300 0.043 0.000 1.033 299 V CB 1.475 33.331 31.823 0.055 0.000 0.993 299 V HN 0.227 nan 8.190 nan 0.000 0.477 300 V N 6.136 126.072 119.914 0.037 0.000 2.461 300 V HA 0.212 4.332 4.120 -0.000 0.000 0.275 300 V C 0.581 176.824 176.094 0.248 0.000 1.047 300 V CA 0.003 62.422 62.300 0.200 0.000 0.955 300 V CB 0.734 32.675 31.823 0.197 0.000 0.988 300 V HN 1.122 nan 8.190 nan 0.000 0.471 301 Q N 2.679 122.688 119.800 0.348 0.000 2.478 301 Q HA -0.279 4.061 4.340 -0.000 0.000 0.286 301 Q C 1.333 177.456 176.000 0.204 0.000 1.299 301 Q CA 0.594 56.584 55.803 0.311 0.000 0.826 301 Q CB -1.569 27.322 28.738 0.255 0.000 1.199 301 Q HN 1.040 nan 8.270 nan 0.000 0.451 302 A N 0.049 122.988 122.820 0.199 0.000 1.903 302 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 302 A C 1.139 178.802 177.584 0.131 0.000 1.191 302 A CA 1.963 54.070 52.037 0.116 0.000 0.638 302 A CB -0.033 19.008 19.000 0.068 0.000 0.823 302 A HN 0.915 nan 8.150 nan 0.000 0.451 303 S N -5.009 110.756 115.700 0.109 0.000 2.627 303 S HA 0.552 5.022 4.470 -0.000 0.000 0.283 303 S C 0.578 175.014 174.600 -0.273 0.000 1.127 303 S CA 0.290 58.508 58.200 0.030 0.000 0.863 303 S CB 1.179 64.440 63.200 0.102 0.000 1.121 303 S HN 2.055 nan 8.310 nan 0.000 0.479 304 G N -0.420 108.165 108.800 -0.359 0.000 2.283 304 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.280 304 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.280 304 G C 0.597 175.166 174.900 -0.551 0.000 1.029 304 G CA 0.456 45.243 45.100 -0.522 0.000 0.840 304 G HN 1.092 nan 8.290 nan 0.000 0.505 305 C N -2.177 116.925 119.300 -0.331 0.000 2.854 305 C HA 0.718 5.178 4.460 -0.000 0.000 0.524 305 C C 0.239 175.293 174.990 0.107 0.000 1.332 305 C CA 0.336 59.305 59.018 -0.081 0.000 2.553 305 C CB 0.079 27.796 27.740 -0.039 0.000 3.360 305 C HN 0.588 nan 8.230 nan 0.000 0.541 306 L N -0.464 120.760 121.223 0.001 0.000 2.565 306 L HA 0.457 4.797 4.340 -0.000 0.000 0.261 306 L C -1.857 175.005 176.870 -0.013 0.000 0.932 306 L CA -0.174 54.710 54.840 0.073 0.000 0.878 306 L CB 0.837 43.013 42.059 0.195 0.000 1.333 306 L HN 0.413 nan 8.230 nan 0.000 0.409 307 W N 3.012 124.300 121.300 -0.021 0.000 2.264 307 W HA 0.332 4.992 4.660 -0.000 0.000 0.331 307 W C 0.941 177.328 176.519 -0.221 0.000 1.364 307 W CA 0.368 57.609 57.345 -0.174 0.000 1.253 307 W CB 0.606 29.891 29.460 -0.291 0.000 1.215 307 W HN 0.457 nan 8.180 nan 0.000 0.561 308 T N 4.010 118.576 114.554 0.022 0.000 2.837 308 T HA 0.262 4.612 4.350 -0.000 0.000 0.285 308 T C -0.310 174.312 174.700 -0.130 0.000 0.984 308 T CA -0.622 61.467 62.100 -0.019 0.000 1.049 308 T CB 0.362 69.326 68.868 0.159 0.000 0.947 308 T HN 0.354 nan 8.240 nan 0.000 0.472 309 W N 2.772 123.939 121.300 -0.221 0.000 2.148 309 W HA 0.463 5.123 4.660 -0.000 0.000 0.347 309 W C 1.144 177.630 176.519 -0.055 0.000 1.288 309 W CA -0.362 56.847 57.345 -0.227 0.000 1.252 309 W CB 0.509 29.861 29.460 -0.180 0.000 1.156 309 W HN 0.910 nan 8.180 nan 0.000 0.580 310 G N 0.807 109.770 108.800 0.272 0.000 2.667 310 G HA2 0.213 4.173 3.960 -0.000 0.000 0.310 310 G HA3 0.213 4.173 3.960 -0.000 0.000 0.310 310 G C -1.031 174.076 174.900 0.344 0.000 1.259 310 G CA -0.840 44.455 45.100 0.324 0.000 1.019 310 G HN 0.455 nan 8.290 nan 0.000 0.496 311 N N -0.597 118.289 118.700 0.309 0.000 2.610 311 N HA 0.304 5.044 4.740 -0.000 0.000 0.309 311 N C -0.803 174.855 175.510 0.246 0.000 1.536 311 N CA -0.246 52.999 53.050 0.325 0.000 0.954 311 N CB 0.559 39.212 38.487 0.276 0.000 1.310 311 N HN 0.370 nan 8.380 nan 0.000 0.502 312 E N -0.143 120.116 120.200 0.097 0.000 2.343 312 E HA 0.410 4.760 4.350 -0.000 0.000 0.278 312 E C -1.784 174.761 176.600 -0.091 0.000 0.910 312 E CA -0.495 55.998 56.400 0.156 0.000 0.757 312 E CB 0.748 30.630 29.700 0.303 0.000 1.218 312 E HN 0.046 nan 8.360 nan 0.000 0.435 313 F N 1.939 121.913 119.950 0.040 0.000 2.522 313 F HA 0.916 5.443 4.527 -0.000 0.000 0.324 313 F C 0.870 176.677 175.800 0.011 0.000 1.077 313 F CA 0.350 58.330 58.000 -0.033 0.000 0.944 313 F CB 2.631 41.537 39.000 -0.155 0.000 1.175 313 F HN 0.615 nan 8.300 nan 0.000 0.468 314 G N 0.237 109.132 108.800 0.159 0.000 2.341 314 G HA2 0.503 4.463 3.960 -0.000 0.000 0.293 314 G HA3 0.503 4.463 3.960 -0.000 0.000 0.293 314 G C -0.387 174.474 174.900 -0.065 0.000 1.298 314 G CA 0.263 45.334 45.100 -0.048 0.000 0.868 314 G HN 1.505 nan 8.290 nan 0.000 0.540 315 G N -1.896 106.768 108.800 -0.226 0.000 2.520 315 G HA2 0.124 4.084 3.960 -0.000 0.000 0.248 315 G HA3 0.124 4.084 3.960 -0.000 0.000 0.248 315 G C 0.106 174.977 174.900 -0.048 0.000 1.161 315 G CA 0.671 45.708 45.100 -0.106 0.000 0.946 315 G HN 1.896 nan 8.290 nan 0.000 0.565 316 V N 3.158 123.060 119.914 -0.020 0.000 2.432 316 V HA 0.402 4.522 4.120 -0.000 0.000 0.271 316 V C 0.214 176.241 176.094 -0.112 0.000 1.046 316 V CA -0.732 61.537 62.300 -0.050 0.000 0.945 316 V CB 1.089 32.906 31.823 -0.011 0.000 0.992 316 V HN 0.600 nan 8.190 nan 0.000 0.471 317 N N 3.277 121.921 118.700 -0.092 0.000 2.515 317 N HA 0.406 5.146 4.740 -0.000 0.000 0.279 317 N C 0.463 175.897 175.510 -0.126 0.000 1.164 317 N CA 0.006 52.991 53.050 -0.107 0.000 0.982 317 N CB 1.531 39.964 38.487 -0.089 0.000 1.170 317 N HN 0.752 nan 8.380 nan 0.000 0.474 318 G N -0.570 108.150 108.800 -0.135 0.000 2.535 318 G HA2 0.450 4.410 3.960 -0.000 0.000 0.282 318 G HA3 0.450 4.410 3.960 -0.000 0.000 0.282 318 G C -0.334 174.479 174.900 -0.145 0.000 1.350 318 G CA -0.449 44.579 45.100 -0.120 0.000 1.039 318 G HN 0.674 nan 8.290 nan 0.000 0.509 319 A N -0.381 122.358 122.820 -0.136 0.000 2.591 319 A HA 0.290 4.610 4.320 -0.000 0.000 0.244 319 A C 1.277 178.637 177.584 -0.372 0.000 1.031 319 A CA 0.866 52.789 52.037 -0.189 0.000 0.767 319 A CB -0.023 18.894 19.000 -0.139 0.000 0.942 319 A HN 1.053 nan 8.150 nan 0.000 0.514 320 S N 2.040 117.491 115.700 -0.414 0.000 3.864 320 S HA 0.263 4.733 4.470 -0.000 0.000 0.202 320 S C 0.089 174.071 174.600 -1.029 0.000 1.402 320 S CA 0.282 58.040 58.200 -0.737 0.000 1.072 320 S CB -0.983 61.994 63.200 -0.372 0.000 1.383 320 S HN 0.823 nan 8.310 nan 0.000 0.458 321 E N 1.618 121.151 120.200 -1.110 0.000 2.472 321 E HA 0.046 4.396 4.350 -0.000 0.000 0.290 321 E C -1.684 174.762 176.600 -0.257 0.000 1.059 321 E CA -0.667 55.426 56.400 -0.510 0.000 0.861 321 E CB 0.437 30.023 29.700 -0.191 0.000 1.213 321 E HN 0.262 nan 8.360 nan 0.000 0.425 322 Y N 1.649 122.040 120.300 0.152 0.000 2.650 322 Y HA 0.158 4.708 4.550 -0.000 0.000 0.331 322 Y C 0.422 176.354 175.900 0.054 0.000 1.165 322 Y CA 0.862 59.047 58.100 0.142 0.000 1.473 322 Y CB 0.824 39.371 38.460 0.145 0.000 1.224 322 Y HN 0.241 nan 8.280 nan 0.000 0.533 323 T N 2.460 117.137 114.554 0.204 0.000 2.840 323 T HA 0.565 4.915 4.350 -0.000 0.000 0.287 323 T C -0.074 174.694 174.700 0.113 0.000 0.991 323 T CA -0.868 61.303 62.100 0.118 0.000 0.964 323 T CB 1.330 70.238 68.868 0.066 0.000 0.954 323 T HN 0.670 nan 8.240 nan 0.000 0.438 324 A N 3.592 126.461 122.820 0.081 0.000 3.056 324 A HA 0.323 4.643 4.320 -0.000 0.000 0.274 324 A C 0.980 178.590 177.584 0.043 0.000 1.661 324 A CA -0.716 51.353 52.037 0.052 0.000 1.363 324 A CB -0.840 18.179 19.000 0.031 0.000 1.139 324 A HN 0.761 nan 8.150 nan 0.000 0.598 325 N N -0.280 118.456 118.700 0.059 0.000 2.328 325 N HA -0.009 4.731 4.740 -0.000 0.000 0.247 325 N C 0.233 175.783 175.510 0.066 0.000 1.165 325 N CA 0.383 53.476 53.050 0.072 0.000 0.873 325 N CB -0.263 38.290 38.487 0.110 0.000 1.125 325 N HN 0.202 nan 8.380 nan 0.000 0.513 326 T N -3.661 110.878 114.554 -0.025 0.000 3.260 326 T HA 0.441 4.791 4.350 -0.000 0.000 0.254 326 T C 1.111 175.692 174.700 -0.200 0.000 0.951 326 T CA -0.236 61.740 62.100 -0.206 0.000 0.918 326 T CB -0.605 68.062 68.868 -0.335 0.000 1.098 326 T HN 0.337 nan 8.240 nan 0.000 0.563 327 G N 0.875 109.639 108.800 -0.062 0.000 2.225 327 G HA2 0.076 4.036 3.960 -0.000 0.000 0.267 327 G HA3 0.076 4.036 3.960 -0.000 0.000 0.267 327 G C 0.962 175.840 174.900 -0.037 0.000 1.024 327 G CA 0.015 45.097 45.100 -0.030 0.000 0.784 327 G HN 1.900 nan 8.290 nan 0.000 0.507 328 G N -1.225 107.552 108.800 -0.039 0.000 2.256 328 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.272 328 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.272 328 G C 0.344 175.218 174.900 -0.043 0.000 1.076 328 G CA 0.734 45.816 45.100 -0.030 0.000 0.882 328 G HN 1.195 nan 8.290 nan 0.000 0.497 329 R N -0.254 120.200 120.500 -0.076 0.000 2.772 329 R HA 0.510 4.850 4.340 -0.000 0.000 0.358 329 R C 0.906 177.157 176.300 -0.080 0.000 1.143 329 R CA 0.199 56.252 56.100 -0.078 0.000 1.153 329 R CB 0.626 30.863 30.300 -0.105 0.000 1.329 329 R HN 1.571 nan 8.270 nan 0.000 0.615 330 G N 0.189 108.955 108.800 -0.057 0.000 2.498 330 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.651 330 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.651 330 G C -0.921 173.971 174.900 -0.015 0.000 1.284 330 G CA -0.953 44.121 45.100 -0.042 0.000 0.950 330 G HN 0.117 nan 8.290 nan 0.000 0.511 331 S N -0.958 114.756 115.700 0.024 0.000 2.513 331 S HA 0.797 5.267 4.470 -0.000 0.000 0.299 331 S C 0.367 175.099 174.600 0.221 0.000 1.087 331 S CA -0.063 58.208 58.200 0.118 0.000 1.012 331 S CB 1.729 65.012 63.200 0.138 0.000 1.044 331 S HN 1.896 nan 8.310 nan 0.000 0.485 332 V N 1.035 121.076 119.914 0.212 0.000 2.834 332 V HA 0.765 4.885 4.120 -0.000 0.000 0.313 332 V C -1.173 175.031 176.094 0.183 0.000 1.060 332 V CA -0.675 61.737 62.300 0.187 0.000 0.989 332 V CB 1.271 33.161 31.823 0.112 0.000 1.041 332 V HN 0.910 nan 8.190 nan 0.000 0.459 333 Y N 2.639 122.890 120.300 -0.083 0.000 2.362 333 Y HA 0.584 5.134 4.550 -0.000 0.000 0.326 333 Y C 0.386 176.176 175.900 -0.184 0.000 1.083 333 Y CA -0.159 57.780 58.100 -0.268 0.000 1.073 333 Y CB 1.354 39.409 38.460 -0.676 0.000 1.211 333 Y HN 1.677 nan 8.280 nan 0.000 0.433 334 A N 3.984 126.607 122.820 -0.329 0.000 2.832 334 A HA -0.312 4.008 4.320 -0.000 0.000 0.280 334 A C 0.099 177.631 177.584 -0.086 0.000 1.464 334 A CA 1.231 53.154 52.037 -0.189 0.000 0.804 334 A CB -2.093 16.874 19.000 -0.055 0.000 1.020 334 A HN 0.805 nan 8.150 nan 0.000 0.563 335 Q N 0.140 119.888 119.800 -0.086 0.000 2.244 335 Q HA 0.434 4.774 4.340 -0.000 0.000 0.276 335 Q C -2.163 173.790 176.000 -0.078 0.000 1.122 335 Q CA -1.071 54.690 55.803 -0.070 0.000 0.920 335 Q CB 0.360 29.071 28.738 -0.045 0.000 1.186 335 Q HN 0.536 nan 8.270 nan 0.000 0.393 336 P HA 0.158 nan 4.420 nan 0.000 0.274 336 P C -1.180 176.115 177.300 -0.009 0.000 1.246 336 P CA -0.335 62.758 63.100 -0.011 0.000 0.795 336 P CB 0.599 32.332 31.700 0.055 0.000 1.006 337 A N 1.050 123.818 122.820 -0.088 0.000 2.425 337 A HA 0.483 4.803 4.320 -0.000 0.000 0.242 337 A C 0.237 177.618 177.584 -0.338 0.000 1.077 337 A CA 0.035 51.935 52.037 -0.228 0.000 0.781 337 A CB -0.540 18.341 19.000 -0.197 0.000 1.020 337 A HN 0.552 nan 8.150 nan 0.000 0.494 338 A N 1.655 124.097 122.820 -0.631 0.000 2.249 338 A HA 0.639 4.959 4.320 -0.000 0.000 0.314 338 A C 0.720 177.878 177.584 -0.709 0.000 1.290 338 A CA 0.065 51.425 52.037 -1.127 0.000 0.893 338 A CB -0.182 17.841 19.000 -1.628 0.000 1.165 338 A HN 2.281 nan 8.150 nan 0.000 0.530 339 A N 2.317 124.631 122.820 -0.843 0.000 2.613 339 A HA 0.388 4.708 4.320 -0.000 0.000 0.230 339 A C -0.108 176.766 177.584 -1.182 0.000 1.051 339 A CA 0.689 51.925 52.037 -1.334 0.000 0.754 339 A CB -0.224 17.909 19.000 -1.445 0.000 0.979 339 A HN 0.943 nan 8.150 nan 0.000 0.510 340 L N 1.172 121.473 121.223 -1.537 0.000 2.410 340 L HA 0.653 4.993 4.340 -0.000 0.000 0.270 340 L C -1.065 175.154 176.870 -1.084 0.000 0.983 340 L CA -0.230 53.870 54.840 -1.234 0.000 0.822 340 L CB 1.851 43.041 42.059 -1.447 0.000 1.285 340 L HN 0.685 nan 8.230 nan 0.000 0.409 341 F N 0.454 120.144 119.950 -0.432 0.000 2.561 341 F HA 0.732 5.259 4.527 -0.000 0.000 0.321 341 F C 1.090 176.540 175.800 -0.584 0.000 1.065 341 F CA 0.078 57.640 58.000 -0.729 0.000 0.934 341 F CB 2.042 40.061 39.000 -1.635 0.000 1.215 341 F HN 0.595 nan 8.300 nan 0.000 0.471 342 G N 0.544 109.154 108.800 -0.316 0.000 2.383 342 G HA2 0.204 4.164 3.960 -0.000 0.000 0.229 342 G HA3 0.204 4.164 3.960 -0.000 0.000 0.229 342 G C 0.554 175.159 174.900 -0.490 0.000 1.089 342 G CA 0.051 45.118 45.100 -0.056 0.000 0.640 342 G HN 2.040 nan 8.290 nan 0.000 0.510 343 G N -0.624 107.325 108.800 -1.418 0.000 2.707 343 G HA2 0.486 4.446 3.960 -0.000 0.000 0.686 343 G HA3 0.486 4.446 3.960 -0.000 0.000 0.686 343 G C 0.051 173.993 174.900 -1.595 0.000 1.315 343 G CA 0.832 44.662 45.100 -2.117 0.000 0.832 343 G HN 2.285 nan 8.290 nan 0.000 0.573 344 A N -0.614 121.402 122.820 -1.340 0.000 2.392 344 A HA 0.816 5.136 4.320 -0.000 0.000 0.283 344 A C 0.855 178.178 177.584 -0.435 0.000 1.197 344 A CA 0.442 52.059 52.037 -0.700 0.000 0.895 344 A CB 0.271 18.927 19.000 -0.574 0.000 1.400 344 A HN 2.221 nan 8.150 nan 0.000 0.461 345 W N 0.610 121.804 121.300 -0.175 0.000 2.350 345 W HA -0.165 4.495 4.660 -0.000 0.000 0.289 345 W C 0.836 177.297 176.519 -0.096 0.000 1.215 345 W CA 1.728 58.992 57.345 -0.134 0.000 1.236 345 W CB -0.524 28.910 29.460 -0.043 0.000 1.130 345 W HN 0.643 nan 8.180 nan 0.000 0.541 346 N N 0.673 119.095 118.700 -0.464 0.000 2.270 346 N HA 0.169 4.909 4.740 -0.000 0.000 0.198 346 N C 0.617 175.974 175.510 -0.254 0.000 1.117 346 N CA 0.286 53.177 53.050 -0.266 0.000 0.845 346 N CB -0.465 37.787 38.487 -0.392 0.000 0.980 346 N HN 0.199 nan 8.380 nan 0.000 0.486 347 G N 0.804 109.449 108.800 -0.258 0.000 2.857 347 G HA2 0.261 4.221 3.960 -0.000 0.000 0.326 347 G HA3 0.261 4.221 3.960 -0.000 0.000 0.326 347 G C 1.054 175.881 174.900 -0.122 0.000 0.950 347 G CA -0.045 44.954 45.100 -0.168 0.000 1.400 347 G HN 0.283 nan 8.290 nan 0.000 0.473 348 T N 0.277 114.792 114.554 -0.064 0.000 2.486 348 T HA -0.291 4.059 4.350 -0.000 0.000 0.257 348 T C 2.462 177.154 174.700 -0.013 0.000 1.175 348 T CA 2.109 64.197 62.100 -0.019 0.000 1.207 348 T CB -0.617 68.252 68.868 0.001 0.000 0.864 348 T HN 0.447 nan 8.240 nan 0.000 0.405 349 S N 0.596 116.291 115.700 -0.009 0.000 2.481 349 S HA 0.142 4.612 4.470 -0.000 0.000 0.231 349 S C 2.074 176.672 174.600 -0.003 0.000 0.996 349 S CA 0.390 58.592 58.200 0.002 0.000 0.942 349 S CB -0.789 62.415 63.200 0.005 0.000 0.768 349 S HN 0.533 nan 8.310 nan 0.000 0.520 350 L N 0.920 122.131 121.223 -0.020 0.000 2.179 350 L HA 0.107 4.447 4.340 -0.000 0.000 0.208 350 L C 1.423 178.272 176.870 -0.035 0.000 1.096 350 L CA 0.125 54.959 54.840 -0.009 0.000 0.779 350 L CB -0.561 41.498 42.059 -0.000 0.000 0.922 350 L HN 0.181 nan 8.230 nan 0.000 0.443 351 S N -0.762 114.877 115.700 -0.101 0.000 2.596 351 S HA 0.554 5.024 4.470 -0.000 0.000 0.260 351 S C 0.399 174.981 174.600 -0.031 0.000 1.336 351 S CA 0.218 58.320 58.200 -0.163 0.000 0.993 351 S CB 1.235 64.295 63.200 -0.235 0.000 0.923 351 S HN 0.469 nan 8.310 nan 0.000 0.567 352 G N 0.213 109.016 108.800 0.004 0.000 2.369 352 G HA2 0.100 4.060 3.960 -0.000 0.000 0.307 352 G HA3 0.100 4.060 3.960 -0.000 0.000 0.307 352 G C 0.468 175.506 174.900 0.230 0.000 1.327 352 G CA -0.031 45.134 45.100 0.108 0.000 0.963 352 G HN 0.905 nan 8.290 nan 0.000 0.590 353 S N -0.924 114.916 115.700 0.233 0.000 2.442 353 S HA -0.043 4.427 4.470 -0.000 0.000 0.236 353 S C 1.697 176.597 174.600 0.500 0.000 1.007 353 S CA 1.634 60.019 58.200 0.308 0.000 0.965 353 S CB -0.060 63.248 63.200 0.179 0.000 0.773 353 S HN 0.643 nan 8.310 nan 0.000 0.504 354 R N 0.722 121.472 120.500 0.417 0.000 2.437 354 R HA 0.452 4.792 4.340 -0.000 0.000 0.257 354 R C 0.417 177.007 176.300 0.483 0.000 0.927 354 R CA 0.296 56.705 56.100 0.515 0.000 1.078 354 R CB 0.364 30.881 30.300 0.362 0.000 1.161 354 R HN 0.417 nan 8.270 nan 0.000 0.529 355 A N 1.758 124.770 122.820 0.319 0.000 2.548 355 A HA 0.426 4.746 4.320 -0.000 0.000 0.247 355 A C 0.017 177.702 177.584 0.168 0.000 1.067 355 A CA 0.418 52.576 52.037 0.201 0.000 0.757 355 A CB 0.068 19.092 19.000 0.040 0.000 0.996 355 A HN 0.314 nan 8.150 nan 0.000 0.504 356 A N 2.618 125.495 122.820 0.095 0.000 2.437 356 A HA 0.587 4.907 4.320 -0.000 0.000 0.293 356 A C -1.046 176.300 177.584 -0.397 0.000 1.038 356 A CA -0.427 51.401 52.037 -0.349 0.000 0.708 356 A CB 1.073 19.731 19.000 -0.570 0.000 1.251 356 A HN 1.729 nan 8.150 nan 0.000 0.409 357 L N 2.696 123.440 121.223 -0.799 0.000 2.316 357 L HA 0.638 4.978 4.340 -0.000 0.000 0.280 357 L C -1.075 175.316 176.870 -0.797 0.000 1.006 357 L CA -0.194 54.216 54.840 -0.717 0.000 0.836 357 L CB 0.553 41.984 42.059 -1.048 0.000 1.221 357 L HN 0.732 nan 8.230 nan 0.000 0.418 358 W N 5.927 127.014 121.300 -0.355 0.000 1.899 358 W HA 0.145 4.805 4.660 0.000 0.000 0.325 358 W C -0.344 176.052 176.519 -0.204 0.000 0.737 358 W CA -0.304 56.852 57.345 -0.316 0.000 2.332 358 W CB 0.652 29.967 29.460 -0.241 0.000 2.200 358 W HN 0.806 nan 8.180 nan 0.000 0.530 359 Y N 0.354 120.512 120.300 -0.238 0.000 2.664 359 Y HA 0.233 4.783 4.550 -0.000 0.000 0.278 359 Y C 1.111 176.803 175.900 -0.347 0.000 1.130 359 Y CA 0.458 58.435 58.100 -0.205 0.000 1.260 359 Y CB -0.051 38.317 38.460 -0.154 0.000 1.369 359 Y HN -0.352 nan 8.280 nan 0.000 0.499 360 S N 2.257 117.639 115.700 -0.530 0.000 2.516 360 S HA 0.349 4.819 4.470 -0.000 0.000 0.282 360 S C 0.460 174.483 174.600 -0.962 0.000 1.286 360 S CA 0.034 57.663 58.200 -0.952 0.000 1.066 360 S CB 0.305 63.302 63.200 -0.338 0.000 0.884 360 S HN 0.590 nan 8.310 nan 0.000 0.491 361 G N 3.676 111.578 108.800 -1.496 0.000 2.614 361 G HA2 0.242 4.202 3.960 -0.000 0.000 0.239 361 G HA3 0.242 4.202 3.960 -0.000 0.000 0.239 361 G C -1.317 173.359 174.900 -0.373 0.000 1.240 361 G CA -1.188 43.498 45.100 -0.689 0.000 0.842 361 G HN 0.458 nan 8.290 nan 0.000 0.584 362 P HA -0.087 nan 4.420 nan 0.000 0.225 362 P C 1.497 178.624 177.300 -0.288 0.000 1.148 362 P CA 1.372 64.113 63.100 -0.599 0.000 0.779 362 P CB 0.212 31.398 31.700 -0.856 0.000 0.780 363 S N -2.374 113.381 115.700 0.092 0.000 2.593 363 S HA 0.076 4.546 4.470 -0.000 0.000 0.217 363 S C 0.627 175.464 174.600 0.394 0.000 0.966 363 S CA -0.482 57.901 58.200 0.305 0.000 0.914 363 S CB -0.891 62.509 63.200 0.334 0.000 0.776 363 S HN -0.174 nan 8.310 nan 0.000 0.523 364 F N 3.201 123.255 119.950 0.175 0.000 2.553 364 F HA 0.487 5.014 4.527 -0.000 0.000 0.356 364 F C 0.979 176.935 175.800 0.261 0.000 1.142 364 F CA -0.815 57.301 58.000 0.193 0.000 1.322 364 F CB 0.736 39.954 39.000 0.363 0.000 1.126 364 F HN 0.140 nan 8.300 nan 0.000 0.599 365 S N 3.797 119.482 115.700 -0.026 0.000 2.677 365 S HA 0.766 5.236 4.470 -0.000 0.000 0.283 365 S C -1.358 172.892 174.600 -0.584 0.000 1.159 365 S CA -0.369 57.807 58.200 -0.039 0.000 1.001 365 S CB 0.125 63.322 63.200 -0.005 0.000 1.032 365 S HN 0.322 nan 8.310 nan 0.000 0.487 366 F N 1.559 121.446 119.950 -0.105 0.000 2.662 366 F HA 0.679 5.206 4.527 -0.000 0.000 0.312 366 F C 0.807 176.288 175.800 -0.532 0.000 1.113 366 F CA -0.681 57.028 58.000 -0.486 0.000 0.951 366 F CB 1.555 40.045 39.000 -0.849 0.000 1.344 366 F HN 0.629 nan 8.300 nan 0.000 0.462 367 A N 0.266 122.752 122.820 -0.557 0.000 2.259 367 A HA 0.195 4.515 4.320 -0.000 0.000 0.208 367 A C 0.661 178.000 177.584 -0.407 0.000 1.201 367 A CA 0.586 52.381 52.037 -0.404 0.000 0.824 367 A CB -1.110 17.720 19.000 -0.284 0.000 0.838 367 A HN 0.552 nan 8.150 nan 0.000 0.485 368 F N -2.211 117.662 119.950 -0.128 0.000 2.678 368 F HA 0.412 4.939 4.527 0.000 0.000 0.305 368 F C -0.269 175.690 175.800 0.265 0.000 1.090 368 F CA -0.759 57.176 58.000 -0.108 0.000 1.272 368 F CB 0.160 38.977 39.000 -0.304 0.000 1.060 368 F HN 0.049 nan 8.300 nan 0.000 0.576 369 F N 1.595 121.576 119.950 0.052 0.000 2.332 369 F HA 0.714 5.241 4.527 -0.000 0.000 0.368 369 F C 0.635 176.255 175.800 -0.301 0.000 1.110 369 F CA -1.987 55.867 58.000 -0.243 0.000 1.087 369 F CB 0.622 39.322 39.000 -0.501 0.000 1.235 369 F HN -0.007 nan 8.300 nan 0.000 0.470 370 G N 0.979 109.698 108.800 -0.135 0.000 3.212 370 G HA2 0.853 4.813 3.960 -0.000 0.000 0.188 370 G HA3 0.853 4.813 3.960 -0.000 0.000 0.188 370 G C -1.583 173.048 174.900 -0.449 0.000 1.254 370 G CA -0.628 44.316 45.100 -0.260 0.000 0.957 370 G HN 0.794 nan 8.290 nan 0.000 0.596 371 A N -0.942 121.839 122.820 -0.064 0.000 2.594 371 A HA 0.805 5.125 4.320 -0.000 0.000 0.295 371 A C -0.895 176.791 177.584 0.170 0.000 1.071 371 A CA -0.590 51.491 52.037 0.072 0.000 0.685 371 A CB 1.814 20.932 19.000 0.196 0.000 1.285 371 A HN 0.700 nan 8.150 nan 0.000 0.405 372 R N 0.935 121.542 120.500 0.179 0.000 2.534 372 R HA 0.575 4.915 4.340 -0.000 0.000 0.301 372 R C 0.170 176.570 176.300 0.167 0.000 0.961 372 R CA -0.139 56.070 56.100 0.182 0.000 0.871 372 R CB 1.764 32.194 30.300 0.217 0.000 1.170 372 R HN 1.099 nan 8.270 nan 0.000 0.446 373 G N 2.184 111.066 108.800 0.136 0.000 2.476 373 G HA2 0.452 4.412 3.960 -0.000 0.000 0.269 373 G HA3 0.452 4.412 3.960 -0.000 0.000 0.269 373 G C -0.447 174.547 174.900 0.156 0.000 1.195 373 G CA -0.327 44.847 45.100 0.123 0.000 0.843 373 G HN 0.504 nan 8.290 nan 0.000 0.545 374 V N -1.596 118.413 119.914 0.159 0.000 3.160 374 V HA 0.884 5.004 4.120 -0.000 0.000 0.310 374 V C 0.032 176.234 176.094 0.180 0.000 1.181 374 V CA -0.720 61.708 62.300 0.213 0.000 1.047 374 V CB 1.118 33.073 31.823 0.219 0.000 1.068 374 V HN 1.675 nan 8.190 nan 0.000 0.441 375 C N -0.643 118.800 119.300 0.239 0.000 3.306 375 C HA 0.667 5.127 4.460 -0.000 0.000 0.335 375 C C -0.630 174.522 174.990 0.269 0.000 1.382 375 C CA -0.502 58.627 59.018 0.185 0.000 1.254 375 C CB 0.752 28.563 27.740 0.119 0.000 1.555 375 C HN 1.002 nan 8.230 nan 0.000 0.463 376 D N 0.437 120.957 120.400 0.199 0.000 2.354 376 D HA 0.210 4.850 4.640 -0.000 0.000 0.238 376 D C -0.083 176.452 176.300 0.392 0.000 1.250 376 D CA 0.562 54.709 54.000 0.245 0.000 0.911 376 D CB 0.152 41.033 40.800 0.135 0.000 1.163 376 D HN 0.770 nan 8.370 nan 0.000 0.456 377 H N 0.546 119.789 119.070 0.287 0.000 2.556 377 H HA 0.401 4.957 4.556 -0.000 0.000 0.310 377 H C -0.994 174.407 175.328 0.122 0.000 1.057 377 H CA -1.153 55.106 56.048 0.351 0.000 1.264 377 H CB 0.377 30.275 29.762 0.226 0.000 1.404 377 H HN 0.153 nan 8.280 nan 0.000 0.462 378 L N 4.630 125.828 121.223 -0.041 0.000 2.287 378 L HA 0.506 4.846 4.340 -0.000 0.000 0.287 378 L C -1.038 175.687 176.870 -0.242 0.000 1.022 378 L CA -0.524 54.221 54.840 -0.159 0.000 0.814 378 L CB 1.029 43.055 42.059 -0.055 0.000 1.217 378 L HN 0.472 nan 8.230 nan 0.000 0.420 379 I N 4.863 125.279 120.570 -0.258 0.000 2.354 379 I HA 0.528 4.698 4.170 -0.000 0.000 0.292 379 I C -0.222 175.902 176.117 0.012 0.000 0.989 379 I CA -0.354 60.883 61.300 -0.105 0.000 1.188 379 I CB 1.513 39.445 38.000 -0.113 0.000 1.342 379 I HN 0.642 nan 8.210 nan 0.000 0.457 380 L N 0.000 121.278 121.223 0.091 0.000 2.949 380 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 380 L CA 0.000 54.894 54.840 0.089 0.000 0.813 380 L CB 0.000 42.113 42.059 0.090 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502