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 2bbv_1_A DATA FIRST_RESID 56 DATA SEQUENCE LTRLSQPGLA FLKCAFAPPD FNTDPGKGIP DRFEGKVVTR KDVLNQSINF DATA SEQUENCE TANRDTFILI APTPGVAYWV ADVPAGTFPI STTTFNAVNF PGFNSMFGNA DATA SEQUENCE AASRSDQVSS FRYASMNVGI YPTSNLMQFA GSITVWKCPV KLSNVQFPVA DATA SEQUENCE TTPATSALVH TLVGLDGVLA VGPDNFSESF IKGVFSQSVC NEPDFEFSDI DATA SEQUENCE LEGIQTLPPA NVTVATSGQP FNLAAGAEAV SGIVGWGNMD TIVIRVSAPT DATA SEQUENCE GAVNSAILKT WACLEYRPNP NAMLYQFGHD SPPCDEVALQ EYRTVARSLP DATA SEQUENCE VAVIAAQN 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 56 L HA 0.000 nan 4.340 nan 0.000 0.249 56 L C 0.000 176.882 176.870 0.020 0.000 1.165 56 L CA 0.000 54.853 54.840 0.022 0.000 0.813 56 L CB 0.000 42.076 42.059 0.029 0.000 0.961 57 T N 1.113 115.677 114.554 0.015 0.000 3.987 57 T HA -0.113 4.237 4.350 0.000 0.000 0.260 57 T C 1.423 176.131 174.700 0.013 0.000 0.831 57 T CA 1.571 63.678 62.100 0.012 0.000 2.459 57 T CB -0.540 68.334 68.868 0.008 0.000 1.145 57 T HN 0.437 nan 8.240 nan 0.000 0.503 58 R N 0.296 120.806 120.500 0.017 0.000 2.582 58 R HA 0.336 4.676 4.340 0.000 0.000 0.285 58 R C 0.062 176.375 176.300 0.023 0.000 0.940 58 R CA -0.296 55.815 56.100 0.019 0.000 1.072 58 R CB 0.431 30.743 30.300 0.021 0.000 1.527 58 R HN 0.345 nan 8.270 nan 0.000 0.538 59 L N 1.618 122.857 121.223 0.026 0.000 2.375 59 L HA 0.441 4.781 4.340 0.000 0.000 0.268 59 L C -0.014 176.868 176.870 0.021 0.000 1.058 59 L CA -0.892 53.968 54.840 0.032 0.000 0.803 59 L CB 1.842 43.928 42.059 0.044 0.000 1.212 59 L HN 0.180 nan 8.230 nan 0.000 0.451 60 S N 0.571 116.283 115.700 0.020 0.000 2.578 60 S HA 0.237 4.707 4.470 0.000 0.000 0.283 60 S C 0.444 175.047 174.600 0.005 0.000 1.195 60 S CA -0.710 57.494 58.200 0.006 0.000 1.050 60 S CB 1.792 64.990 63.200 -0.005 0.000 1.012 60 S HN 0.653 nan 8.310 nan 0.000 0.511 61 Q N 2.408 122.204 119.800 -0.007 0.000 1.998 61 Q HA -0.072 4.268 4.340 0.000 0.000 0.209 61 Q C -0.903 175.087 176.000 -0.016 0.000 1.002 61 Q CA 2.113 57.906 55.803 -0.016 0.000 0.858 61 Q CB -2.183 26.540 28.738 -0.025 0.000 0.932 61 Q HN 0.626 nan 8.270 nan 0.000 0.416 62 P HA -0.105 nan 4.420 nan 0.000 0.220 62 P C 1.227 178.536 177.300 0.016 0.000 1.148 62 P CA 1.937 65.025 63.100 -0.020 0.000 0.803 62 P CB -0.336 31.342 31.700 -0.037 0.000 0.782 63 G N 0.079 108.893 108.800 0.023 0.000 2.408 63 G HA2 -0.207 3.754 3.960 0.000 0.000 0.217 63 G HA3 -0.207 3.754 3.960 0.000 0.000 0.217 63 G C 1.433 176.430 174.900 0.162 0.000 1.150 63 G CA 0.348 45.495 45.100 0.079 0.000 0.776 63 G HN 0.232 nan 8.290 nan 0.000 0.542 64 L N 1.232 122.504 121.223 0.083 0.000 2.056 64 L HA 0.253 4.593 4.340 0.000 0.000 0.207 64 L C 3.033 179.916 176.870 0.022 0.000 1.078 64 L CA 1.953 56.828 54.840 0.058 0.000 0.749 64 L CB -0.614 41.452 42.059 0.011 0.000 0.901 64 L HN 0.214 nan 8.230 nan 0.000 0.433 65 A N -0.649 122.168 122.820 -0.006 0.000 1.877 65 A HA -0.272 4.048 4.320 0.000 0.000 0.216 65 A C 2.267 179.848 177.584 -0.005 0.000 1.186 65 A CA 1.753 53.749 52.037 -0.068 0.000 0.620 65 A CB -1.274 17.687 19.000 -0.065 0.000 0.822 65 A HN 0.553 nan 8.150 nan 0.000 0.443 66 F N 0.817 120.724 119.950 -0.070 0.000 2.115 66 F HA -0.242 4.286 4.527 0.000 0.000 0.300 66 F C 1.807 177.609 175.800 0.003 0.000 1.092 66 F CA 1.971 59.929 58.000 -0.069 0.000 1.245 66 F CB -0.445 38.495 39.000 -0.101 0.000 0.995 66 F HN 0.160 nan 8.300 nan 0.000 0.481 67 L N -0.092 121.046 121.223 -0.141 0.000 2.109 67 L HA -0.178 4.163 4.340 0.000 0.000 0.207 67 L C 2.583 179.476 176.870 0.037 0.000 1.086 67 L CA 1.273 56.076 54.840 -0.062 0.000 0.760 67 L CB -0.632 41.522 42.059 0.158 0.000 0.910 67 L HN 0.086 nan 8.230 nan 0.000 0.437 68 K N -0.756 119.636 120.400 -0.013 0.000 2.025 68 K HA -0.201 4.119 4.320 0.000 0.000 0.207 68 K C 2.232 178.853 176.600 0.035 0.000 1.049 68 K CA 1.685 57.980 56.287 0.013 0.000 0.933 68 K CB -0.526 31.751 32.500 -0.372 0.000 0.714 68 K HN 0.365 nan 8.250 nan 0.000 0.438 69 C N 0.999 120.250 119.300 -0.082 0.000 2.457 69 C HA 0.066 4.526 4.460 0.000 0.000 0.278 69 C C 2.857 177.763 174.990 -0.140 0.000 1.309 69 C CA 0.808 59.783 59.018 -0.071 0.000 1.735 69 C CB -0.841 26.865 27.740 -0.056 0.000 1.992 69 C HN 0.503 nan 8.230 nan 0.000 0.493 70 A N -1.041 121.598 122.820 -0.302 0.000 1.972 70 A HA 0.026 4.346 4.320 0.000 0.000 0.219 70 A C 1.619 178.783 177.584 -0.701 0.000 1.169 70 A CA 1.859 53.546 52.037 -0.582 0.000 0.635 70 A CB -0.488 17.922 19.000 -0.983 0.000 0.810 70 A HN 0.624 nan 8.150 nan 0.000 0.446 71 F N -2.506 117.431 119.950 -0.022 0.000 2.729 71 F HA 0.469 4.996 4.527 0.000 0.000 0.304 71 F C 1.304 177.148 175.800 0.072 0.000 1.008 71 F CA 0.114 58.129 58.000 0.025 0.000 1.188 71 F CB 0.428 39.420 39.000 -0.012 0.000 0.980 71 F HN 0.090 nan 8.300 nan 0.000 0.627 72 A N 0.878 123.819 122.820 0.202 0.000 3.248 72 A HA 0.481 4.801 4.320 0.000 0.000 0.315 72 A C -2.028 175.532 177.584 -0.040 0.000 0.974 72 A CA -1.078 50.961 52.037 0.004 0.000 0.939 72 A CB -0.397 18.601 19.000 -0.002 0.000 1.061 72 A HN -0.060 nan 8.150 nan 0.000 0.481 73 P HA -0.091 nan 4.420 nan 0.000 0.214 73 P C -1.484 175.634 177.300 -0.302 0.000 1.162 73 P CA 1.676 64.577 63.100 -0.332 0.000 0.879 73 P CB -0.891 30.236 31.700 -0.954 0.000 0.786 74 P HA -0.071 nan 4.420 nan 0.000 0.236 74 P C 0.439 177.599 177.300 -0.233 0.000 1.172 74 P CA 1.184 64.186 63.100 -0.163 0.000 0.759 74 P CB -0.485 31.122 31.700 -0.155 0.000 0.843 75 D N -1.392 118.742 120.400 -0.443 0.000 2.346 75 D HA 0.069 4.710 4.640 0.000 0.000 0.206 75 D C 0.328 176.148 176.300 -0.799 0.000 1.001 75 D CA 0.507 54.090 54.000 -0.696 0.000 0.871 75 D CB -0.183 40.006 40.800 -1.018 0.000 0.943 75 D HN 0.184 nan 8.370 nan 0.000 0.518 76 F N 0.439 120.359 119.950 -0.050 0.000 2.458 76 F HA 0.234 4.761 4.527 0.000 0.000 0.330 76 F C 1.457 177.256 175.800 -0.002 0.000 1.082 76 F CA -1.288 56.698 58.000 -0.024 0.000 0.995 76 F CB 0.795 39.781 39.000 -0.024 0.000 1.170 76 F HN -0.299 nan 8.300 nan 0.000 0.478 77 N N 0.037 118.833 118.700 0.160 0.000 2.571 77 N HA -0.037 4.703 4.740 0.000 0.000 0.189 77 N C -0.492 175.080 175.510 0.103 0.000 1.154 77 N CA 0.725 53.832 53.050 0.094 0.000 0.907 77 N CB 0.163 38.686 38.487 0.060 0.000 0.977 77 N HN 0.605 nan 8.380 nan 0.000 0.449 78 T N -0.469 114.171 114.554 0.142 0.000 3.709 78 T HA -0.048 4.302 4.350 0.000 0.000 0.378 78 T C -2.178 172.584 174.700 0.103 0.000 1.352 78 T CA -0.841 61.321 62.100 0.103 0.000 1.144 78 T CB 0.695 69.596 68.868 0.056 0.000 1.289 78 T HN 0.118 nan 8.240 nan 0.000 0.476 79 D N 5.391 125.851 120.400 0.100 0.000 2.518 79 D HA 0.002 4.642 4.640 0.000 0.000 0.270 79 D C -0.772 175.520 176.300 -0.012 0.000 1.338 79 D CA -0.916 53.128 54.000 0.072 0.000 0.983 79 D CB 1.210 42.063 40.800 0.089 0.000 1.126 79 D HN 0.263 nan 8.370 nan 0.000 0.543 80 P HA 0.005 nan 4.420 nan 0.000 0.222 80 P C 0.744 177.974 177.300 -0.117 0.000 1.153 80 P CA -0.022 62.977 63.100 -0.170 0.000 0.798 80 P CB 0.066 31.529 31.700 -0.395 0.000 0.796 81 G N 2.370 111.122 108.800 -0.080 0.000 2.187 81 G HA2 0.004 3.964 3.960 0.000 0.000 0.239 81 G HA3 0.004 3.964 3.960 0.000 0.000 0.239 81 G C 0.540 175.427 174.900 -0.021 0.000 1.200 81 G CA -0.161 44.920 45.100 -0.031 0.000 0.888 81 G HN 0.396 nan 8.290 nan 0.000 0.482 82 K N 2.563 122.958 120.400 -0.009 0.000 3.054 82 K HA 0.511 4.831 4.320 0.000 0.000 0.203 82 K C 0.414 177.041 176.600 0.044 0.000 1.126 82 K CA -0.134 56.134 56.287 -0.032 0.000 1.023 82 K CB 0.393 32.823 32.500 -0.116 0.000 0.722 82 K HN 1.609 nan 8.250 nan 0.000 0.441 83 G N 1.333 110.182 108.800 0.082 0.000 2.541 83 G HA2 -0.092 3.868 3.960 0.000 0.000 0.686 83 G HA3 -0.092 3.868 3.960 0.000 0.000 0.686 83 G C -1.018 173.856 174.900 -0.044 0.000 1.286 83 G CA -1.064 44.081 45.100 0.075 0.000 0.894 83 G HN 0.196 nan 8.290 nan 0.000 0.575 84 I N 2.102 122.567 120.570 -0.175 0.000 2.342 84 I HA 0.328 4.498 4.170 0.000 0.000 0.291 84 I C -1.500 174.326 176.117 -0.484 0.000 1.010 84 I CA -2.008 58.975 61.300 -0.528 0.000 1.308 84 I CB 2.050 39.660 38.000 -0.651 0.000 1.400 84 I HN 0.294 nan 8.210 nan 0.000 0.488 85 P HA 0.100 nan 4.420 nan 0.000 0.220 85 P C -1.277 175.807 177.300 -0.360 0.000 1.806 85 P CA -0.083 62.769 63.100 -0.413 0.000 0.976 85 P CB -0.237 31.240 31.700 -0.372 0.000 1.952 86 D N -0.366 119.866 120.400 -0.279 0.000 2.621 86 D HA 0.201 4.841 4.640 0.000 0.000 0.255 86 D C 1.201 177.479 176.300 -0.036 0.000 1.122 86 D CA -1.059 52.850 54.000 -0.152 0.000 1.096 86 D CB 1.033 41.745 40.800 -0.146 0.000 1.282 86 D HN -0.270 nan 8.370 nan 0.000 0.619 87 R N -0.765 119.747 120.500 0.020 0.000 2.103 87 R HA -0.011 4.329 4.340 0.000 0.000 0.242 87 R C 0.640 176.989 176.300 0.083 0.000 1.142 87 R CA 0.705 56.832 56.100 0.045 0.000 0.960 87 R CB -0.855 29.480 30.300 0.060 0.000 0.858 87 R HN 0.456 nan 8.270 nan 0.000 0.439 88 F N 1.245 121.205 119.950 0.018 0.000 2.608 88 F HA -0.036 4.491 4.527 0.000 0.000 0.380 88 F C 0.203 176.019 175.800 0.028 0.000 1.083 88 F CA 0.708 58.742 58.000 0.057 0.000 1.266 88 F CB 0.551 39.653 39.000 0.171 0.000 1.076 88 F HN 0.128 nan 8.300 nan 0.000 0.574 89 E N 4.058 123.798 120.200 -0.766 0.000 3.029 89 E HA 0.188 4.538 4.350 0.000 0.000 0.196 89 E C 0.584 176.729 176.600 -0.758 0.000 0.973 89 E CA -0.285 55.766 56.400 -0.581 0.000 1.242 89 E CB 0.581 30.111 29.700 -0.283 0.000 1.056 89 E HN 0.810 nan 8.360 nan 0.000 0.469 90 G N 0.931 108.815 108.800 -1.526 0.000 2.563 90 G HA2 0.139 4.099 3.960 0.000 0.000 0.283 90 G HA3 0.139 4.099 3.960 0.000 0.000 0.283 90 G C 0.209 174.937 174.900 -0.287 0.000 1.309 90 G CA -0.452 44.179 45.100 -0.783 0.000 1.022 90 G HN -0.108 nan 8.290 nan 0.000 0.501 91 K N -0.970 119.381 120.400 -0.081 0.000 2.414 91 K HA 0.362 4.682 4.320 0.000 0.000 0.272 91 K C -0.742 175.869 176.600 0.019 0.000 0.993 91 K CA 0.205 56.459 56.287 -0.055 0.000 0.964 91 K CB 1.151 33.624 32.500 -0.045 0.000 0.925 91 K HN 0.161 nan 8.250 nan 0.000 0.487 92 V N 1.974 121.820 119.914 -0.113 0.000 3.106 92 V HA 0.149 4.269 4.120 0.000 0.000 0.280 92 V C -1.350 174.589 176.094 -0.258 0.000 1.525 92 V CA -1.004 61.252 62.300 -0.073 0.000 0.999 92 V CB 2.311 34.161 31.823 0.045 0.000 1.186 92 V HN 0.556 nan 8.190 nan 0.000 0.448 93 V N 1.961 121.826 119.914 -0.082 0.000 2.628 93 V HA 0.909 5.029 4.120 0.000 0.000 0.306 93 V C -0.207 175.937 176.094 0.084 0.000 1.045 93 V CA -0.148 62.131 62.300 -0.035 0.000 0.905 93 V CB 2.009 33.856 31.823 0.040 0.000 0.997 93 V HN 0.919 nan 8.190 nan 0.000 0.436 94 T N 4.941 119.575 114.554 0.133 0.000 2.867 94 T HA 0.653 5.003 4.350 0.000 0.000 0.282 94 T C -0.310 174.463 174.700 0.122 0.000 1.000 94 T CA -0.579 61.610 62.100 0.148 0.000 1.042 94 T CB 1.411 70.398 68.868 0.198 0.000 0.973 94 T HN 0.753 nan 8.240 nan 0.000 0.465 95 R N 2.048 122.609 120.500 0.102 0.000 2.494 95 R HA 0.364 4.704 4.340 0.000 0.000 0.305 95 R C -0.828 175.467 176.300 -0.010 0.000 0.959 95 R CA -0.773 55.368 56.100 0.070 0.000 0.864 95 R CB 1.332 31.751 30.300 0.198 0.000 1.159 95 R HN 0.576 nan 8.270 nan 0.000 0.446 96 K N 3.095 123.476 120.400 -0.032 0.000 2.478 96 K HA 0.257 4.577 4.320 0.000 0.000 0.236 96 K C -0.927 175.612 176.600 -0.102 0.000 1.021 96 K CA -0.706 55.562 56.287 -0.030 0.000 1.010 96 K CB 1.549 34.065 32.500 0.026 0.000 1.331 96 K HN 0.354 nan 8.250 nan 0.000 0.470 97 D N 2.168 122.400 120.400 -0.280 0.000 2.343 97 D HA 0.182 4.822 4.640 0.000 0.000 0.255 97 D C -0.137 175.875 176.300 -0.480 0.000 1.187 97 D CA -0.028 53.559 54.000 -0.688 0.000 0.875 97 D CB 1.456 41.310 40.800 -1.576 0.000 1.136 97 D HN 0.035 nan 8.370 nan 0.000 0.469 98 V N 3.121 122.994 119.914 -0.068 0.000 2.686 98 V HA 0.394 4.514 4.120 0.000 0.000 0.306 98 V C -0.574 175.746 176.094 0.376 0.000 1.065 98 V CA -0.938 61.474 62.300 0.185 0.000 0.894 98 V CB 2.194 34.007 31.823 -0.017 0.000 1.004 98 V HN 0.286 nan 8.190 nan 0.000 0.424 99 L N 4.214 125.600 121.223 0.272 0.000 2.385 99 L HA 0.711 5.051 4.340 0.000 0.000 0.273 99 L C -0.793 176.019 176.870 -0.097 0.000 0.990 99 L CA -0.011 54.847 54.840 0.030 0.000 0.821 99 L CB 2.005 43.912 42.059 -0.252 0.000 1.279 99 L HN 0.691 nan 8.230 nan 0.000 0.412 100 N N 3.362 122.019 118.700 -0.070 0.000 2.354 100 N HA 0.652 5.392 4.740 0.000 0.000 0.287 100 N C -1.678 173.806 175.510 -0.042 0.000 1.016 100 N CA -0.480 52.522 53.050 -0.080 0.000 0.871 100 N CB 1.634 40.076 38.487 -0.074 0.000 1.299 100 N HN 0.614 nan 8.380 nan 0.000 0.482 101 Q N 1.404 121.185 119.800 -0.033 0.000 2.296 101 Q HA 0.328 4.668 4.340 0.000 0.000 0.254 101 Q C -1.274 174.714 176.000 -0.021 0.000 0.936 101 Q CA -0.639 55.154 55.803 -0.018 0.000 0.834 101 Q CB 0.944 29.691 28.738 0.015 0.000 1.340 101 Q HN 0.691 nan 8.270 nan 0.000 0.428 102 S N 3.802 119.491 115.700 -0.020 0.000 2.549 102 S HA 0.418 4.888 4.470 0.000 0.000 0.286 102 S C -0.030 174.535 174.600 -0.059 0.000 1.314 102 S CA -0.314 57.875 58.200 -0.018 0.000 1.062 102 S CB 0.587 63.780 63.200 -0.012 0.000 0.865 102 S HN 0.634 nan 8.310 nan 0.000 0.498 103 I N 1.727 122.243 120.570 -0.089 0.000 2.644 103 I HA 0.366 4.536 4.170 0.000 0.000 0.291 103 I C -1.655 174.296 176.117 -0.276 0.000 1.180 103 I CA -0.745 60.404 61.300 -0.252 0.000 1.040 103 I CB 1.717 39.476 38.000 -0.402 0.000 1.255 103 I HN 0.651 nan 8.210 nan 0.000 0.422 104 N N 7.077 125.615 118.700 -0.270 0.000 2.501 104 N HA 0.412 5.152 4.740 0.000 0.000 0.245 104 N C -1.446 173.939 175.510 -0.209 0.000 0.974 104 N CA -0.540 52.425 53.050 -0.141 0.000 0.941 104 N CB 0.808 39.258 38.487 -0.061 0.000 1.122 104 N HN 0.294 nan 8.380 nan 0.000 0.507 105 F N 1.054 120.999 119.950 -0.009 0.000 2.504 105 F HA 0.088 4.615 4.527 0.000 0.000 0.369 105 F C 1.566 177.324 175.800 -0.071 0.000 1.082 105 F CA -0.263 57.707 58.000 -0.051 0.000 1.216 105 F CB 0.417 39.361 39.000 -0.094 0.000 1.108 105 F HN 0.225 nan 8.300 nan 0.000 0.554 106 T N 3.421 118.025 114.554 0.083 0.000 2.928 106 T HA 0.359 4.709 4.350 0.000 0.000 0.305 106 T C 0.391 175.104 174.700 0.021 0.000 1.035 106 T CA -0.408 61.710 62.100 0.030 0.000 1.145 106 T CB 0.425 69.301 68.868 0.013 0.000 0.963 106 T HN 0.721 nan 8.240 nan 0.000 0.545 107 A N 3.627 126.444 122.820 -0.005 0.000 2.386 107 A HA 0.470 4.790 4.320 0.000 0.000 0.248 107 A C 1.153 178.722 177.584 -0.025 0.000 1.082 107 A CA -0.425 51.596 52.037 -0.027 0.000 0.789 107 A CB -0.173 18.808 19.000 -0.032 0.000 1.025 107 A HN 0.931 nan 8.150 nan 0.000 0.490 108 N N -0.701 117.977 118.700 -0.037 0.000 2.741 108 N HA -0.142 4.598 4.740 0.000 0.000 0.250 108 N C -0.641 174.856 175.510 -0.022 0.000 1.115 108 N CA 1.357 54.388 53.050 -0.030 0.000 0.724 108 N CB -0.767 37.706 38.487 -0.023 0.000 1.090 108 N HN 0.729 nan 8.380 nan 0.000 0.558 109 R N -0.151 120.335 120.500 -0.023 0.000 2.698 109 R HA 0.372 4.712 4.340 0.000 0.000 0.275 109 R C -1.305 174.980 176.300 -0.024 0.000 1.001 109 R CA -0.682 55.412 56.100 -0.009 0.000 0.896 109 R CB 0.892 31.197 30.300 0.009 0.000 1.218 109 R HN 0.012 nan 8.270 nan 0.000 0.462 110 D N 1.193 121.585 120.400 -0.014 0.000 2.329 110 D HA 0.276 4.916 4.640 0.000 0.000 0.232 110 D C -0.554 175.750 176.300 0.008 0.000 1.088 110 D CA 0.172 54.127 54.000 -0.075 0.000 0.835 110 D CB 1.521 42.264 40.800 -0.095 0.000 1.078 110 D HN 0.179 nan 8.370 nan 0.000 0.495 111 T N 2.671 117.196 114.554 -0.048 0.000 2.767 111 T HA 0.374 4.724 4.350 0.000 0.000 0.288 111 T C -0.252 174.436 174.700 -0.021 0.000 0.963 111 T CA -0.354 61.807 62.100 0.101 0.000 1.019 111 T CB 0.198 69.255 68.868 0.316 0.000 0.923 111 T HN 0.069 nan 8.240 nan 0.000 0.468 112 F N 3.151 123.163 119.950 0.104 0.000 2.411 112 F HA 0.556 5.083 4.527 0.000 0.000 0.352 112 F C 0.248 176.244 175.800 0.327 0.000 1.123 112 F CA -1.071 57.048 58.000 0.198 0.000 1.044 112 F CB 0.785 39.969 39.000 0.307 0.000 1.135 112 F HN 0.362 nan 8.300 nan 0.000 0.461 113 I N 4.460 125.234 120.570 0.339 0.000 2.525 113 I HA 0.462 4.632 4.170 0.000 0.000 0.301 113 I C -0.832 175.428 176.117 0.238 0.000 0.992 113 I CA -0.702 60.784 61.300 0.309 0.000 1.162 113 I CB 1.771 39.837 38.000 0.111 0.000 1.332 113 I HN 0.324 nan 8.210 nan 0.000 0.458 114 L N 6.492 127.895 121.223 0.301 0.000 2.406 114 L HA 0.498 4.838 4.340 0.000 0.000 0.272 114 L C -1.069 175.962 176.870 0.268 0.000 0.980 114 L CA -0.582 54.369 54.840 0.185 0.000 0.831 114 L CB 2.015 44.128 42.059 0.090 0.000 1.253 114 L HN 0.446 nan 8.230 nan 0.000 0.406 115 I N 3.274 123.927 120.570 0.139 0.000 2.310 115 I HA 0.451 4.621 4.170 0.000 0.000 0.287 115 I C 0.469 176.628 176.117 0.070 0.000 1.073 115 I CA 0.312 61.697 61.300 0.141 0.000 1.216 115 I CB 1.370 39.422 38.000 0.087 0.000 1.415 115 I HN 0.611 nan 8.210 nan 0.000 0.480 116 A N 8.192 131.061 122.820 0.081 0.000 2.330 116 A HA 0.843 5.163 4.320 0.000 0.000 0.329 116 A C -2.292 175.079 177.584 -0.355 0.000 1.135 116 A CA -1.554 50.389 52.037 -0.157 0.000 0.817 116 A CB 0.695 19.559 19.000 -0.226 0.000 1.269 116 A HN 0.456 nan 8.150 nan 0.000 0.469 117 P HA 0.087 nan 4.420 nan 0.000 0.228 117 P C -0.221 176.741 177.300 -0.564 0.000 1.748 117 P CA 0.244 62.821 63.100 -0.872 0.000 0.909 117 P CB -0.986 30.086 31.700 -1.047 0.000 1.882 118 T N -1.446 112.901 114.554 -0.345 0.000 2.832 118 T HA 0.401 4.751 4.350 0.000 0.000 0.313 118 T C -2.708 172.020 174.700 0.046 0.000 1.035 118 T CA -2.900 59.110 62.100 -0.149 0.000 0.950 118 T CB 0.262 69.156 68.868 0.043 0.000 0.984 118 T HN -0.049 nan 8.240 nan 0.000 0.486 119 P HA 0.236 nan 4.420 nan 0.000 0.262 119 P C 1.309 178.597 177.300 -0.020 0.000 1.182 119 P CA 1.188 64.204 63.100 -0.139 0.000 0.761 119 P CB 0.249 31.619 31.700 -0.550 0.000 0.795 120 G N 1.640 110.602 108.800 0.270 0.000 2.317 120 G HA2 -0.220 3.740 3.960 0.000 0.000 0.227 120 G HA3 -0.220 3.740 3.960 0.000 0.000 0.227 120 G C 0.071 175.286 174.900 0.526 0.000 1.042 120 G CA 0.109 45.505 45.100 0.494 0.000 0.623 120 G HN 0.782 nan 8.290 nan 0.000 0.509 121 V N -0.906 119.172 119.914 0.273 0.000 2.394 121 V HA 0.893 5.013 4.120 0.000 0.000 0.282 121 V C 1.271 177.288 176.094 -0.129 0.000 1.031 121 V CA 0.255 62.512 62.300 -0.071 0.000 0.881 121 V CB 1.041 32.598 31.823 -0.443 0.000 0.982 121 V HN 1.573 nan 8.190 nan 0.000 0.451 122 A N 4.740 127.249 122.820 -0.519 0.000 1.877 122 A HA 0.243 4.563 4.320 0.000 0.000 0.216 122 A C 0.872 178.339 177.584 -0.196 0.000 1.186 122 A CA 2.101 53.650 52.037 -0.813 0.000 0.620 122 A CB -0.473 17.890 19.000 -1.062 0.000 0.822 122 A HN 1.808 nan 8.150 nan 0.000 0.443 123 Y N -6.340 113.741 120.300 -0.363 0.000 2.750 123 Y HA 0.578 5.128 4.550 0.000 0.000 0.335 123 Y C -1.991 173.742 175.900 -0.278 0.000 1.252 123 Y CA -2.612 55.396 58.100 -0.154 0.000 1.064 123 Y CB 0.113 38.543 38.460 -0.050 0.000 1.321 123 Y HN 0.056 nan 8.280 nan 0.000 0.451 124 W N 1.922 123.354 121.300 0.220 0.000 2.656 124 W HA 0.746 5.406 4.660 0.000 0.000 0.327 124 W C -1.275 175.548 176.519 0.507 0.000 1.041 124 W CA -0.944 56.543 57.345 0.237 0.000 1.229 124 W CB 1.950 31.548 29.460 0.230 0.000 1.397 124 W HN 0.514 nan 8.180 nan 0.000 0.479 125 V N 0.950 121.214 119.914 0.583 0.000 3.046 125 V HA 1.018 5.138 4.120 0.000 0.000 0.316 125 V C -0.114 176.055 176.094 0.124 0.000 1.104 125 V CA -1.592 60.982 62.300 0.458 0.000 1.006 125 V CB 1.308 33.337 31.823 0.344 0.000 1.058 125 V HN 0.855 nan 8.190 nan 0.000 0.440 126 A N 1.448 124.220 122.820 -0.080 0.000 2.586 126 A HA 0.614 4.934 4.320 0.000 0.000 0.298 126 A C -1.646 175.841 177.584 -0.160 0.000 1.013 126 A CA -0.383 51.424 52.037 -0.384 0.000 0.707 126 A CB 1.171 19.418 19.000 -1.255 0.000 1.276 126 A HN 1.119 nan 8.150 nan 0.000 0.414 127 D N 0.219 120.556 120.400 -0.106 0.000 2.490 127 D HA 0.742 5.383 4.640 0.000 0.000 0.232 127 D C -0.250 176.035 176.300 -0.025 0.000 1.053 127 D CA -0.212 53.798 54.000 0.018 0.000 0.914 127 D CB 2.182 43.006 40.800 0.040 0.000 1.431 127 D HN 1.480 nan 8.370 nan 0.000 0.483 128 V N -4.660 115.276 119.914 0.036 0.000 3.206 128 V HA 0.584 4.704 4.120 0.000 0.000 0.305 128 V C -3.124 172.983 176.094 0.022 0.000 1.257 128 V CA -2.484 59.822 62.300 0.009 0.000 1.057 128 V CB 1.415 33.240 31.823 0.004 0.000 1.075 128 V HN 0.343 nan 8.190 nan 0.000 0.443 129 P HA 0.234 nan 4.420 nan 0.000 0.262 129 P C 0.021 177.326 177.300 0.009 0.000 1.182 129 P CA 0.821 63.926 63.100 0.009 0.000 0.761 129 P CB 0.163 31.870 31.700 0.013 0.000 0.795 130 A N 4.031 126.848 122.820 -0.004 0.000 2.567 130 A HA 0.363 4.683 4.320 0.000 0.000 0.240 130 A C 1.534 179.112 177.584 -0.009 0.000 1.053 130 A CA 0.792 52.817 52.037 -0.019 0.000 0.755 130 A CB -1.319 17.664 19.000 -0.028 0.000 0.978 130 A HN 0.911 nan 8.150 nan 0.000 0.507 131 G N 1.357 110.142 108.800 -0.024 0.000 2.147 131 G HA2 -0.013 3.947 3.960 0.000 0.000 0.244 131 G HA3 -0.013 3.947 3.960 0.000 0.000 0.244 131 G C 0.393 175.319 174.900 0.045 0.000 1.005 131 G CA 1.161 46.265 45.100 0.007 0.000 0.713 131 G HN 2.491 nan 8.290 nan 0.000 0.515 132 T N -1.948 112.612 114.554 0.009 0.000 2.906 132 T HA 0.788 5.138 4.350 0.000 0.000 0.295 132 T C -0.414 174.274 174.700 -0.019 0.000 1.061 132 T CA -0.844 61.301 62.100 0.075 0.000 1.000 132 T CB 2.028 70.937 68.868 0.068 0.000 1.103 132 T HN 0.378 nan 8.240 nan 0.000 0.486 133 F N 1.839 121.850 119.950 0.101 0.000 2.509 133 F HA 0.638 5.165 4.527 0.000 0.000 0.334 133 F C -1.988 173.719 175.800 -0.154 0.000 1.060 133 F CA -2.424 55.564 58.000 -0.021 0.000 0.997 133 F CB 1.312 40.337 39.000 0.042 0.000 1.271 133 F HN 0.400 nan 8.300 nan 0.000 0.488 134 P HA 0.184 nan 4.420 nan 0.000 0.271 134 P C -0.804 176.523 177.300 0.046 0.000 1.220 134 P CA 0.041 63.026 63.100 -0.192 0.000 0.768 134 P CB 0.214 31.613 31.700 -0.502 0.000 0.848 135 I N -0.825 119.772 120.570 0.044 0.000 2.924 135 I HA 0.422 4.592 4.170 0.000 0.000 0.316 135 I C 1.563 177.763 176.117 0.138 0.000 1.014 135 I CA -0.637 60.722 61.300 0.099 0.000 1.106 135 I CB 1.320 39.357 38.000 0.062 0.000 1.311 135 I HN 0.279 nan 8.210 nan 0.000 0.502 136 S N 0.838 116.613 115.700 0.126 0.000 2.413 136 S HA -0.279 4.191 4.470 0.000 0.000 0.237 136 S C 1.611 176.273 174.600 0.103 0.000 1.044 136 S CA 2.001 60.269 58.200 0.114 0.000 1.024 136 S CB -1.487 61.749 63.200 0.059 0.000 0.829 136 S HN 0.993 nan 8.310 nan 0.000 0.475 137 T N -1.741 112.857 114.554 0.073 0.000 3.107 137 T HA 0.228 4.578 4.350 0.000 0.000 0.249 137 T C 0.558 175.286 174.700 0.046 0.000 1.096 137 T CA 0.086 62.218 62.100 0.053 0.000 1.012 137 T CB -0.545 68.341 68.868 0.029 0.000 0.977 137 T HN 0.329 nan 8.240 nan 0.000 0.527 138 T N 2.735 117.320 114.554 0.052 0.000 2.898 138 T HA 0.397 4.747 4.350 0.000 0.000 0.301 138 T C -0.185 174.541 174.700 0.043 0.000 1.049 138 T CA -0.011 62.074 62.100 -0.025 0.000 1.095 138 T CB 0.989 69.766 68.868 -0.150 0.000 0.976 138 T HN 0.223 nan 8.240 nan 0.000 0.539 139 T N 2.796 117.324 114.554 -0.044 0.000 2.985 139 T HA 0.397 4.747 4.350 0.000 0.000 0.315 139 T C -0.722 173.996 174.700 0.029 0.000 1.001 139 T CA -0.487 61.655 62.100 0.071 0.000 1.016 139 T CB 0.079 68.995 68.868 0.080 0.000 0.993 139 T HN 0.330 nan 8.240 nan 0.000 0.454 140 F N 3.276 123.306 119.950 0.133 0.000 2.456 140 F HA 0.353 4.880 4.527 0.000 0.000 0.358 140 F C 1.207 177.208 175.800 0.335 0.000 1.095 140 F CA -0.461 57.667 58.000 0.213 0.000 1.216 140 F CB 0.663 39.810 39.000 0.245 0.000 1.125 140 F HN 0.345 nan 8.300 nan 0.000 0.549 141 N N 1.871 120.804 118.700 0.388 0.000 2.399 141 N HA 0.521 5.261 4.740 0.000 0.000 0.295 141 N C -0.574 174.966 175.510 0.051 0.000 1.048 141 N CA -0.489 52.693 53.050 0.219 0.000 0.886 141 N CB 1.993 40.514 38.487 0.056 0.000 1.185 141 N HN 0.632 nan 8.380 nan 0.000 0.487 142 A N 1.578 124.248 122.820 -0.250 0.000 2.425 142 A HA 0.422 4.742 4.320 0.000 0.000 0.249 142 A C -0.132 177.033 177.584 -0.699 0.000 1.084 142 A CA -0.222 51.279 52.037 -0.893 0.000 0.781 142 A CB 0.352 18.713 19.000 -1.064 0.000 1.019 142 A HN 0.402 nan 8.150 nan 0.000 0.490 143 V N 4.625 123.999 119.914 -0.900 0.000 2.409 143 V HA 0.209 4.329 4.120 0.000 0.000 0.290 143 V C -0.053 175.628 176.094 -0.689 0.000 1.017 143 V CA -0.867 60.945 62.300 -0.814 0.000 0.841 143 V CB 1.196 32.292 31.823 -1.212 0.000 1.003 143 V HN 0.999 nan 8.190 nan 0.000 0.426 144 N N 3.143 121.575 118.700 -0.446 0.000 2.483 144 N HA 0.471 5.211 4.740 0.000 0.000 0.269 144 N C -0.856 174.561 175.510 -0.154 0.000 1.209 144 N CA -0.515 52.386 53.050 -0.248 0.000 0.969 144 N CB 1.141 39.551 38.487 -0.128 0.000 1.173 144 N HN 0.372 nan 8.380 nan 0.000 0.475 145 F N 1.081 121.040 119.950 0.016 0.000 2.389 145 F HA 0.242 4.769 4.527 0.000 0.000 0.337 145 F C -1.506 174.329 175.800 0.058 0.000 1.112 145 F CA -1.785 56.242 58.000 0.045 0.000 1.192 145 F CB 0.196 39.249 39.000 0.088 0.000 1.185 145 F HN 0.275 nan 8.300 nan 0.000 0.552 146 P HA 0.184 nan 4.420 nan 0.000 0.268 146 P C 0.204 177.589 177.300 0.142 0.000 1.204 146 P CA 0.287 63.476 63.100 0.148 0.000 0.768 146 P CB 0.455 32.216 31.700 0.102 0.000 0.842 147 G N 2.069 110.941 108.800 0.120 0.000 2.203 147 G HA2 -0.317 3.643 3.960 0.000 0.000 0.231 147 G HA3 -0.317 3.643 3.960 0.000 0.000 0.231 147 G C 0.292 175.253 174.900 0.103 0.000 1.058 147 G CA 0.026 45.174 45.100 0.080 0.000 0.781 147 G HN 0.487 nan 8.290 nan 0.000 0.496 148 F N 1.075 121.054 119.950 0.047 0.000 2.084 148 F HA -0.033 4.494 4.527 0.000 0.000 0.296 148 F C 2.185 178.022 175.800 0.061 0.000 1.111 148 F CA 2.348 60.415 58.000 0.112 0.000 1.224 148 F CB -0.388 38.698 39.000 0.142 0.000 0.991 148 F HN 0.264 nan 8.300 nan 0.000 0.471 149 N N -0.291 118.665 118.700 0.428 0.000 2.192 149 N HA -0.228 4.512 4.740 0.000 0.000 0.188 149 N C 1.960 177.483 175.510 0.022 0.000 1.013 149 N CA 1.564 54.771 53.050 0.262 0.000 0.863 149 N CB -0.269 38.336 38.487 0.197 0.000 0.990 149 N HN 0.434 nan 8.380 nan 0.000 0.430 150 S N -0.677 114.998 115.700 -0.041 0.000 2.461 150 S HA 0.017 4.487 4.470 0.000 0.000 0.228 150 S C 1.676 176.106 174.600 -0.284 0.000 1.005 150 S CA 0.592 58.722 58.200 -0.117 0.000 0.942 150 S CB 0.067 63.220 63.200 -0.078 0.000 0.776 150 S HN 0.142 nan 8.310 nan 0.000 0.514 151 M N -0.324 118.969 119.600 -0.512 0.000 2.545 151 M HA 0.371 4.851 4.480 0.000 0.000 0.264 151 M C 0.340 175.868 176.300 -1.286 0.000 1.155 151 M CA 0.802 55.478 55.300 -1.042 0.000 1.162 151 M CB -0.565 31.112 32.600 -1.537 0.000 1.330 151 M HN 0.408 nan 8.290 nan 0.000 0.479 152 F N -0.076 119.607 119.950 -0.445 0.000 2.729 152 F HA 0.511 5.038 4.527 0.000 0.000 0.315 152 F C 1.304 177.025 175.800 -0.131 0.000 1.102 152 F CA 0.046 57.813 58.000 -0.387 0.000 1.204 152 F CB -0.260 38.291 39.000 -0.748 0.000 1.052 152 F HN 0.269 nan 8.300 nan 0.000 0.551 153 G N 2.227 111.055 108.800 0.047 0.000 2.632 153 G HA2 -0.248 3.712 3.960 0.000 0.000 0.224 153 G HA3 -0.248 3.712 3.960 0.000 0.000 0.224 153 G C 0.058 175.083 174.900 0.208 0.000 1.341 153 G CA -0.096 45.070 45.100 0.110 0.000 0.880 153 G HN 0.453 nan 8.290 nan 0.000 0.566 154 N N 0.082 118.875 118.700 0.156 0.000 2.466 154 N HA 0.530 5.270 4.740 0.000 0.000 0.272 154 N C -0.094 175.487 175.510 0.119 0.000 1.455 154 N CA 0.445 53.585 53.050 0.150 0.000 0.875 154 N CB 1.478 40.026 38.487 0.103 0.000 1.372 154 N HN 1.737 nan 8.380 nan 0.000 0.492 155 A N -0.220 122.680 122.820 0.133 0.000 2.488 155 A HA 0.743 5.063 4.320 0.000 0.000 0.298 155 A C 0.645 178.303 177.584 0.123 0.000 1.044 155 A CA -0.312 51.788 52.037 0.106 0.000 0.693 155 A CB 1.415 20.465 19.000 0.082 0.000 1.272 155 A HN 0.134 nan 8.150 nan 0.000 0.402 156 A N 1.158 124.044 122.820 0.109 0.000 2.076 156 A HA 0.286 4.606 4.320 0.000 0.000 0.220 156 A C 1.462 179.111 177.584 0.108 0.000 1.160 156 A CA 2.176 54.281 52.037 0.115 0.000 0.653 156 A CB -0.179 18.881 19.000 0.101 0.000 0.801 156 A HN 2.048 nan 8.150 nan 0.000 0.455 157 A N -0.264 122.612 122.820 0.093 0.000 2.701 157 A HA 0.486 4.806 4.320 0.000 0.000 0.297 157 A C 0.841 178.475 177.584 0.083 0.000 1.197 157 A CA 0.592 52.681 52.037 0.087 0.000 0.963 157 A CB -0.352 18.692 19.000 0.073 0.000 1.175 157 A HN 0.864 nan 8.150 nan 0.000 0.531 158 S N -1.022 114.735 115.700 0.095 0.000 2.835 158 S HA 0.209 4.679 4.470 0.000 0.000 0.248 158 S C 0.816 175.480 174.600 0.107 0.000 1.070 158 S CA -0.546 57.706 58.200 0.087 0.000 1.090 158 S CB -0.129 63.115 63.200 0.074 0.000 0.978 158 S HN 0.450 nan 8.310 nan 0.000 0.510 159 R N 1.196 121.772 120.500 0.126 0.000 2.210 159 R HA 0.132 4.472 4.340 0.000 0.000 0.203 159 R C 0.806 177.217 176.300 0.185 0.000 1.010 159 R CA 0.988 57.192 56.100 0.173 0.000 1.008 159 R CB -0.335 30.046 30.300 0.135 0.000 0.923 159 R HN 0.599 nan 8.270 nan 0.000 0.469 160 S N 0.874 116.652 115.700 0.130 0.000 2.583 160 S HA 0.098 4.568 4.470 0.000 0.000 0.239 160 S C 0.273 174.914 174.600 0.067 0.000 0.966 160 S CA -0.392 57.878 58.200 0.117 0.000 0.973 160 S CB 0.318 63.589 63.200 0.118 0.000 0.794 160 S HN 0.090 nan 8.310 nan 0.000 0.463 161 D N 2.079 122.505 120.400 0.043 0.000 2.117 161 D HA -0.085 4.555 4.640 0.000 0.000 0.198 161 D C 1.926 178.220 176.300 -0.010 0.000 0.982 161 D CA 1.126 55.134 54.000 0.014 0.000 0.828 161 D CB -0.160 40.643 40.800 0.005 0.000 0.967 161 D HN 0.219 nan 8.370 nan 0.000 0.464 162 Q N -0.294 119.478 119.800 -0.047 0.000 2.089 162 Q HA 0.197 4.537 4.340 0.000 0.000 0.195 162 Q C 0.002 175.962 176.000 -0.066 0.000 0.963 162 Q CA 0.467 56.213 55.803 -0.094 0.000 0.834 162 Q CB 0.542 29.144 28.738 -0.227 0.000 0.906 162 Q HN 0.090 nan 8.270 nan 0.000 0.452 163 V N -0.131 119.756 119.914 -0.045 0.000 2.876 163 V HA 0.314 4.434 4.120 0.000 0.000 0.312 163 V C 0.333 176.514 176.094 0.146 0.000 1.085 163 V CA 0.286 62.609 62.300 0.038 0.000 0.945 163 V CB 2.081 33.860 31.823 -0.074 0.000 1.017 163 V HN 0.343 nan 8.190 nan 0.000 0.428 164 S N 1.904 117.709 115.700 0.174 0.000 2.527 164 S HA 0.313 4.783 4.470 0.000 0.000 0.227 164 S C 0.626 175.367 174.600 0.235 0.000 1.059 164 S CA 0.211 58.512 58.200 0.168 0.000 0.919 164 S CB 0.513 63.772 63.200 0.100 0.000 0.805 164 S HN 0.575 nan 8.310 nan 0.000 0.500 165 S N 0.137 116.009 115.700 0.287 0.000 2.685 165 S HA 0.858 5.328 4.470 0.000 0.000 0.282 165 S C -1.682 173.247 174.600 0.548 0.000 1.159 165 S CA -0.683 57.714 58.200 0.329 0.000 0.833 165 S CB 1.712 64.974 63.200 0.104 0.000 1.151 165 S HN 0.721 nan 8.310 nan 0.000 0.485 166 F N -0.284 119.850 119.950 0.308 0.000 2.744 166 F HA 0.822 5.350 4.527 0.000 0.000 0.311 166 F C -1.655 174.094 175.800 -0.085 0.000 1.144 166 F CA -1.217 56.822 58.000 0.065 0.000 0.938 166 F CB 0.870 39.742 39.000 -0.213 0.000 1.292 166 F HN 0.516 nan 8.300 nan 0.000 0.444 167 R N 1.173 121.438 120.500 -0.392 0.000 2.621 167 R HA 0.546 4.887 4.340 0.000 0.000 0.284 167 R C -2.317 173.860 176.300 -0.205 0.000 0.998 167 R CA -0.951 54.858 56.100 -0.485 0.000 0.895 167 R CB 1.510 31.299 30.300 -0.852 0.000 1.195 167 R HN 0.692 nan 8.270 nan 0.000 0.450 168 Y N 0.962 121.243 120.300 -0.032 0.000 2.359 168 Y HA 0.336 4.886 4.550 0.000 0.000 0.334 168 Y C 1.097 177.048 175.900 0.085 0.000 1.058 168 Y CA 0.376 58.503 58.100 0.045 0.000 1.244 168 Y CB 1.785 40.298 38.460 0.088 0.000 1.187 168 Y HN 0.955 nan 8.280 nan 0.000 0.510 169 A N 2.335 125.251 122.820 0.159 0.000 2.014 169 A HA 0.260 4.580 4.320 0.000 0.000 0.210 169 A C 0.534 178.226 177.584 0.180 0.000 1.188 169 A CA 0.933 53.062 52.037 0.153 0.000 0.731 169 A CB -0.022 19.018 19.000 0.067 0.000 0.858 169 A HN 0.615 nan 8.150 nan 0.000 0.464 170 S N -2.197 113.618 115.700 0.190 0.000 2.611 170 S HA 0.663 5.133 4.470 0.000 0.000 0.268 170 S C -0.937 173.805 174.600 0.237 0.000 1.156 170 S CA -0.352 57.932 58.200 0.140 0.000 0.817 170 S CB 1.103 64.314 63.200 0.019 0.000 1.122 170 S HN 0.694 nan 8.310 nan 0.000 0.466 171 M N 2.243 121.935 119.600 0.153 0.000 2.387 171 M HA 0.409 4.889 4.480 0.000 0.000 0.215 171 M C -2.532 173.830 176.300 0.104 0.000 0.973 171 M CA -0.088 55.323 55.300 0.186 0.000 0.924 171 M CB 0.856 33.523 32.600 0.111 0.000 2.471 171 M HN 0.916 nan 8.290 nan 0.000 0.445 172 N N 1.777 120.589 118.700 0.187 0.000 2.328 172 N HA 0.847 5.588 4.740 0.000 0.000 0.299 172 N C -1.762 173.901 175.510 0.254 0.000 1.179 172 N CA -0.673 52.414 53.050 0.061 0.000 0.793 172 N CB 3.064 41.536 38.487 -0.025 0.000 1.366 172 N HN 0.332 nan 8.380 nan 0.000 0.493 173 V N -0.638 119.293 119.914 0.028 0.000 3.007 173 V HA 0.946 5.066 4.120 0.000 0.000 0.311 173 V C -0.926 175.234 176.094 0.110 0.000 1.120 173 V CA -0.373 62.000 62.300 0.121 0.000 0.980 173 V CB 1.850 33.663 31.823 -0.018 0.000 1.033 173 V HN 0.741 nan 8.190 nan 0.000 0.429 174 G N 5.181 114.119 108.800 0.230 0.000 2.740 174 G HA2 0.636 4.596 3.960 0.000 0.000 0.296 174 G HA3 0.636 4.596 3.960 0.000 0.000 0.296 174 G C -1.612 173.227 174.900 -0.103 0.000 1.439 174 G CA -0.450 44.735 45.100 0.142 0.000 1.066 174 G HN 0.654 nan 8.290 nan 0.000 0.527 175 I N 2.075 122.417 120.570 -0.380 0.000 2.411 175 I HA 0.277 4.447 4.170 0.000 0.000 0.284 175 I C -1.176 174.627 176.117 -0.523 0.000 1.012 175 I CA -0.751 60.376 61.300 -0.288 0.000 1.119 175 I CB 1.735 39.619 38.000 -0.194 0.000 1.261 175 I HN 0.453 nan 8.210 nan 0.000 0.448 176 Y N 6.584 126.855 120.300 -0.049 0.000 2.712 176 Y HA 0.359 4.909 4.550 0.000 0.000 0.328 176 Y C -2.248 173.589 175.900 -0.105 0.000 0.995 176 Y CA -2.938 55.120 58.100 -0.072 0.000 1.283 176 Y CB 0.505 38.954 38.460 -0.018 0.000 1.092 176 Y HN 0.388 nan 8.280 nan 0.000 0.519 177 P HA -0.013 nan 4.420 nan 0.000 0.266 177 P C 0.788 178.081 177.300 -0.011 0.000 1.193 177 P CA 0.389 63.377 63.100 -0.187 0.000 0.770 177 P CB 0.840 32.209 31.700 -0.551 0.000 0.836 178 T N -2.851 111.749 114.554 0.076 0.000 3.111 178 T HA 0.202 4.552 4.350 0.000 0.000 0.284 178 T C 0.508 175.279 174.700 0.118 0.000 0.983 178 T CA -0.227 61.924 62.100 0.085 0.000 0.900 178 T CB -0.329 68.588 68.868 0.082 0.000 1.132 178 T HN 0.195 nan 8.240 nan 0.000 0.531 179 S N 3.441 119.250 115.700 0.181 0.000 2.608 179 S HA 0.444 4.914 4.470 0.000 0.000 0.261 179 S C 0.368 175.067 174.600 0.166 0.000 1.314 179 S CA -0.700 57.628 58.200 0.213 0.000 0.992 179 S CB 0.296 63.700 63.200 0.340 0.000 0.935 179 S HN 0.844 nan 8.310 nan 0.000 0.564 180 N N -0.399 118.407 118.700 0.176 0.000 2.489 180 N HA 0.244 4.984 4.740 0.000 0.000 0.284 180 N C -0.368 175.297 175.510 0.258 0.000 1.158 180 N CA -0.730 52.414 53.050 0.156 0.000 0.965 180 N CB 0.109 38.664 38.487 0.112 0.000 1.195 180 N HN 0.252 nan 8.380 nan 0.000 0.506 181 L N 0.066 121.427 121.223 0.229 0.000 2.798 181 L HA 0.166 4.506 4.340 0.000 0.000 0.254 181 L C 1.008 178.028 176.870 0.249 0.000 1.176 181 L CA 0.911 55.953 54.840 0.337 0.000 0.991 181 L CB -1.532 40.653 42.059 0.209 0.000 1.225 181 L HN 0.945 nan 8.230 nan 0.000 0.420 182 M N -2.500 117.206 119.600 0.177 0.000 2.040 182 M HA 0.050 4.530 4.480 0.000 0.000 0.338 182 M C 1.383 177.680 176.300 -0.005 0.000 0.905 182 M CA 0.434 55.762 55.300 0.046 0.000 1.148 182 M CB 0.281 32.906 32.600 0.040 0.000 2.135 182 M HN 0.242 nan 8.290 nan 0.000 0.728 183 Q N 0.746 120.585 119.800 0.065 0.000 2.226 183 Q HA 0.206 4.546 4.340 0.000 0.000 0.199 183 Q C 0.718 176.726 176.000 0.013 0.000 0.945 183 Q CA 0.103 55.927 55.803 0.035 0.000 0.861 183 Q CB -0.695 28.089 28.738 0.076 0.000 0.953 183 Q HN 0.553 nan 8.270 nan 0.000 0.490 184 F N 1.895 121.874 119.950 0.049 0.000 2.535 184 F HA 0.456 4.983 4.527 0.000 0.000 0.332 184 F C -0.280 175.524 175.800 0.008 0.000 1.208 184 F CA -0.288 57.740 58.000 0.047 0.000 1.330 184 F CB 0.465 39.588 39.000 0.204 0.000 1.167 184 F HN 0.142 nan 8.300 nan 0.000 0.597 185 A N 1.935 124.687 122.820 -0.112 0.000 2.580 185 A HA 0.654 4.974 4.320 0.000 0.000 0.301 185 A C -0.295 177.285 177.584 -0.008 0.000 1.054 185 A CA -0.101 51.804 52.037 -0.221 0.000 0.751 185 A CB 0.420 19.271 19.000 -0.248 0.000 1.275 185 A HN 2.631 nan 8.150 nan 0.000 0.403 186 G N 0.092 108.930 108.800 0.063 0.000 2.362 186 G HA2 0.611 4.571 3.960 0.000 0.000 0.517 186 G HA3 0.611 4.571 3.960 0.000 0.000 0.517 186 G C -0.196 174.794 174.900 0.150 0.000 1.256 186 G CA 0.264 45.385 45.100 0.035 0.000 1.027 186 G HN 2.687 nan 8.290 nan 0.000 0.491 187 S N -1.569 114.179 115.700 0.080 0.000 2.705 187 S HA 0.846 5.316 4.470 0.000 0.000 0.280 187 S C -0.814 173.833 174.600 0.078 0.000 1.174 187 S CA -0.842 57.419 58.200 0.103 0.000 0.823 187 S CB 2.034 65.251 63.200 0.030 0.000 1.162 187 S HN 1.186 nan 8.310 nan 0.000 0.487 188 I N 1.096 121.711 120.570 0.075 0.000 2.509 188 I HA 0.538 4.708 4.170 0.000 0.000 0.293 188 I C -0.936 175.255 176.117 0.125 0.000 1.020 188 I CA -0.483 60.865 61.300 0.079 0.000 1.088 188 I CB 2.352 40.411 38.000 0.098 0.000 1.267 188 I HN 0.694 nan 8.210 nan 0.000 0.430 189 T N 4.986 119.633 114.554 0.155 0.000 2.937 189 T HA 0.509 4.860 4.350 0.000 0.000 0.297 189 T C -0.506 174.415 174.700 0.370 0.000 0.991 189 T CA -0.495 61.771 62.100 0.276 0.000 0.990 189 T CB 2.023 71.066 68.868 0.291 0.000 0.991 189 T HN 0.179 nan 8.240 nan 0.000 0.440 190 V N 3.616 123.790 119.914 0.433 0.000 2.628 190 V HA 0.880 5.000 4.120 0.000 0.000 0.306 190 V C -1.029 175.359 176.094 0.489 0.000 1.045 190 V CA -0.989 61.504 62.300 0.321 0.000 0.905 190 V CB 1.633 33.549 31.823 0.155 0.000 0.997 190 V HN 1.034 nan 8.190 nan 0.000 0.436 191 W N 2.911 124.279 121.300 0.113 0.000 3.372 191 W HA 0.811 5.471 4.660 0.000 0.000 0.315 191 W C -1.507 175.066 176.519 0.090 0.000 1.223 191 W CA -1.135 56.273 57.345 0.105 0.000 1.202 191 W CB 1.188 30.720 29.460 0.121 0.000 1.367 191 W HN 0.354 nan 8.180 nan 0.000 0.531 192 K N 2.515 123.041 120.400 0.211 0.000 2.156 192 K HA 0.774 5.094 4.320 0.000 0.000 0.254 192 K C -1.085 175.597 176.600 0.137 0.000 0.950 192 K CA -0.362 55.975 56.287 0.084 0.000 0.849 192 K CB 1.741 34.280 32.500 0.065 0.000 1.100 192 K HN 0.584 nan 8.250 nan 0.000 0.434 193 C N 2.538 121.887 119.300 0.081 0.000 2.712 193 C HA 0.527 4.987 4.460 0.000 0.000 0.308 193 C C -2.445 172.590 174.990 0.075 0.000 1.201 193 C CA -1.485 57.597 59.018 0.106 0.000 1.554 193 C CB 1.855 29.656 27.740 0.101 0.000 2.117 193 C HN 0.670 nan 8.230 nan 0.000 0.480 194 P HA 0.172 nan 4.420 nan 0.000 0.214 194 P C -0.282 177.034 177.300 0.027 0.000 1.849 194 P CA 0.229 63.359 63.100 0.050 0.000 1.022 194 P CB 0.273 31.995 31.700 0.036 0.000 1.912 195 V N 2.020 121.959 119.914 0.042 0.000 2.583 195 V HA 0.468 4.588 4.120 0.000 0.000 0.287 195 V C -0.389 175.652 176.094 -0.088 0.000 1.051 195 V CA -0.112 62.152 62.300 -0.060 0.000 1.010 195 V CB 0.775 32.531 31.823 -0.111 0.000 0.988 195 V HN 0.184 nan 8.190 nan 0.000 0.478 196 K N 5.241 125.492 120.400 -0.248 0.000 2.395 196 K HA 0.561 4.881 4.320 0.000 0.000 0.247 196 K C -1.243 175.067 176.600 -0.484 0.000 0.973 196 K CA -1.010 55.110 56.287 -0.278 0.000 0.828 196 K CB 2.484 34.921 32.500 -0.105 0.000 1.272 196 K HN 0.700 nan 8.250 nan 0.000 0.439 197 L N 1.033 121.985 121.223 -0.451 0.000 2.268 197 L HA 0.296 4.636 4.340 0.000 0.000 0.289 197 L C -0.028 176.756 176.870 -0.143 0.000 1.064 197 L CA 0.428 55.044 54.840 -0.374 0.000 0.824 197 L CB 0.932 42.821 42.059 -0.284 0.000 1.202 197 L HN 0.784 nan 8.230 nan 0.000 0.433 198 S N 3.462 119.089 115.700 -0.121 0.000 2.786 198 S HA 0.762 5.232 4.470 0.000 0.000 0.302 198 S C -0.713 173.896 174.600 0.015 0.000 1.080 198 S CA -0.494 57.681 58.200 -0.042 0.000 0.925 198 S CB 0.979 64.137 63.200 -0.070 0.000 1.325 198 S HN 0.881 nan 8.310 nan 0.000 0.576 199 N N -0.738 117.970 118.700 0.014 0.000 2.455 199 N HA 0.601 5.341 4.740 0.000 0.000 0.278 199 N C -1.619 173.904 175.510 0.023 0.000 1.291 199 N CA -0.787 52.282 53.050 0.032 0.000 0.780 199 N CB 1.513 40.017 38.487 0.027 0.000 1.520 199 N HN 0.395 nan 8.380 nan 0.000 0.486 200 V N 0.019 119.965 119.914 0.055 0.000 2.604 200 V HA 0.564 4.684 4.120 0.000 0.000 0.305 200 V C -1.268 174.934 176.094 0.180 0.000 1.043 200 V CA -0.524 61.833 62.300 0.095 0.000 0.888 200 V CB 1.502 33.371 31.823 0.077 0.000 0.995 200 V HN 0.945 nan 8.190 nan 0.000 0.429 201 Q N 6.236 126.137 119.800 0.169 0.000 2.331 201 Q HA 0.746 5.086 4.340 0.000 0.000 0.267 201 Q C -1.706 174.436 176.000 0.236 0.000 1.006 201 Q CA -0.662 55.212 55.803 0.119 0.000 0.818 201 Q CB 2.030 30.780 28.738 0.020 0.000 1.276 201 Q HN 0.797 nan 8.270 nan 0.000 0.450 202 F N 0.024 119.960 119.950 -0.023 0.000 2.605 202 F HA 0.609 5.136 4.527 0.000 0.000 0.320 202 F C -3.050 172.740 175.800 -0.016 0.000 1.159 202 F CA -2.869 55.119 58.000 -0.019 0.000 0.999 202 F CB 0.868 39.857 39.000 -0.019 0.000 1.258 202 F HN 0.340 nan 8.300 nan 0.000 0.464 203 P HA 0.146 nan 4.420 nan 0.000 0.271 203 P C -0.066 177.241 177.300 0.012 0.000 1.233 203 P CA 0.081 63.143 63.100 -0.062 0.000 0.764 203 P CB 1.553 33.252 31.700 -0.002 0.000 0.825 204 V N 3.167 123.035 119.914 -0.077 0.000 3.610 204 V HA 0.594 4.714 4.120 0.000 0.000 0.285 204 V C 0.973 177.079 176.094 0.019 0.000 1.012 204 V CA 0.316 62.636 62.300 0.032 0.000 0.975 204 V CB 1.106 32.924 31.823 -0.007 0.000 1.247 204 V HN 0.540 nan 8.190 nan 0.000 0.424 205 A N 0.397 123.235 122.820 0.030 0.000 2.571 205 A HA 0.375 4.695 4.320 0.000 0.000 0.274 205 A C 0.807 178.396 177.584 0.008 0.000 1.196 205 A CA 0.530 52.578 52.037 0.018 0.000 0.957 205 A CB -0.878 18.138 19.000 0.027 0.000 1.150 205 A HN 1.278 nan 8.150 nan 0.000 0.539 206 T N -1.885 112.670 114.554 0.002 0.000 2.848 206 T HA 0.043 4.393 4.350 0.000 0.000 0.340 206 T C 1.364 176.061 174.700 -0.005 0.000 1.091 206 T CA 1.003 63.102 62.100 -0.002 0.000 1.123 206 T CB 0.101 68.962 68.868 -0.011 0.000 1.042 206 T HN 0.298 nan 8.240 nan 0.000 0.544 207 T N 3.058 117.610 114.554 -0.003 0.000 2.569 207 T HA -0.030 4.320 4.350 0.000 0.000 0.263 207 T C -0.537 174.158 174.700 -0.007 0.000 1.074 207 T CA 1.498 63.596 62.100 -0.003 0.000 1.176 207 T CB -1.737 67.130 68.868 -0.002 0.000 0.863 207 T HN 0.670 nan 8.240 nan 0.000 0.410 208 P HA 0.210 nan 4.420 nan 0.000 0.229 208 P C 0.244 177.534 177.300 -0.017 0.000 1.150 208 P CA 0.812 63.904 63.100 -0.012 0.000 0.765 208 P CB -0.630 31.062 31.700 -0.014 0.000 0.783 209 A N -0.271 122.538 122.820 -0.018 0.000 2.053 209 A HA 0.056 4.376 4.320 0.000 0.000 0.540 209 A C 0.476 178.038 177.584 -0.037 0.000 0.375 209 A CA 0.805 52.828 52.037 -0.023 0.000 0.339 209 A CB -1.992 16.998 19.000 -0.017 0.000 3.142 209 A HN 0.459 nan 8.150 nan 0.000 0.431 210 T N 0.248 114.770 114.554 -0.054 0.000 2.901 210 T HA 0.824 5.174 4.350 0.000 0.000 0.293 210 T C -0.099 174.527 174.700 -0.123 0.000 1.084 210 T CA -0.013 62.038 62.100 -0.081 0.000 1.008 210 T CB 2.034 70.847 68.868 -0.090 0.000 1.170 210 T HN 1.744 nan 8.240 nan 0.000 0.509 211 S N 0.297 115.911 115.700 -0.143 0.000 2.437 211 S HA 0.710 5.180 4.470 0.000 0.000 0.305 211 S C -0.233 174.189 174.600 -0.296 0.000 1.109 211 S CA -0.657 57.423 58.200 -0.200 0.000 1.099 211 S CB 0.247 63.370 63.200 -0.128 0.000 1.004 211 S HN 1.092 nan 8.310 nan 0.000 0.475 212 A N 3.817 126.308 122.820 -0.549 0.000 2.304 212 A HA 0.756 5.076 4.320 0.000 0.000 0.323 212 A C -0.999 176.294 177.584 -0.484 0.000 1.195 212 A CA -0.593 51.048 52.037 -0.660 0.000 0.826 212 A CB 0.690 18.928 19.000 -1.270 0.000 1.184 212 A HN 0.709 nan 8.150 nan 0.000 0.496 213 L N 3.628 124.710 121.223 -0.236 0.000 2.319 213 L HA 0.780 5.120 4.340 0.000 0.000 0.281 213 L C -1.061 175.771 176.870 -0.062 0.000 1.005 213 L CA -0.291 54.489 54.840 -0.100 0.000 0.828 213 L CB 1.466 43.471 42.059 -0.089 0.000 1.227 213 L HN 0.517 nan 8.230 nan 0.000 0.415 214 V N 4.141 124.066 119.914 0.019 0.000 3.049 214 V HA 0.469 4.590 4.120 0.000 0.000 0.309 214 V C -0.682 175.412 176.094 0.001 0.000 1.148 214 V CA -0.781 61.516 62.300 -0.004 0.000 0.990 214 V CB 2.260 34.177 31.823 0.157 0.000 1.039 214 V HN 0.723 nan 8.190 nan 0.000 0.430 215 H N 1.752 120.845 119.070 0.038 0.000 2.897 215 H HA 0.371 4.927 4.556 0.000 0.000 0.347 215 H C 0.027 175.331 175.328 -0.039 0.000 1.068 215 H CA 0.695 56.742 56.048 -0.001 0.000 1.426 215 H CB 1.178 30.942 29.762 0.003 0.000 1.410 215 H HN 0.609 nan 8.280 nan 0.000 0.597 216 T N 3.403 117.993 114.554 0.059 0.000 2.982 216 T HA 0.226 4.576 4.350 0.000 0.000 0.321 216 T C -1.037 173.548 174.700 -0.192 0.000 1.229 216 T CA -0.791 61.264 62.100 -0.074 0.000 1.044 216 T CB 0.903 69.732 68.868 -0.064 0.000 1.184 216 T HN 0.144 nan 8.240 nan 0.000 0.477 217 L N 5.017 126.062 121.223 -0.296 0.000 2.290 217 L HA 0.577 4.917 4.340 0.000 0.000 0.284 217 L C 0.023 176.686 176.870 -0.345 0.000 1.078 217 L CA -0.294 54.273 54.840 -0.455 0.000 0.815 217 L CB 0.953 42.669 42.059 -0.571 0.000 1.162 217 L HN 0.546 nan 8.230 nan 0.000 0.435 218 V N 0.784 120.511 119.914 -0.313 0.000 2.417 218 V HA 0.947 5.067 4.120 0.000 0.000 0.291 218 V C 0.638 176.611 176.094 -0.201 0.000 1.024 218 V CA 0.037 62.208 62.300 -0.215 0.000 0.861 218 V CB 0.989 32.721 31.823 -0.151 0.000 0.985 218 V HN 0.951 nan 8.190 nan 0.000 0.436 219 G N 3.207 111.907 108.800 -0.167 0.000 2.168 219 G HA2 -0.168 3.792 3.960 0.000 0.000 0.197 219 G HA3 -0.168 3.792 3.960 0.000 0.000 0.197 219 G C 0.108 174.938 174.900 -0.116 0.000 0.997 219 G CA 0.083 45.114 45.100 -0.114 0.000 0.658 219 G HN 0.880 nan 8.290 nan 0.000 0.513 220 L N 1.232 122.329 121.223 -0.210 0.000 2.552 220 L HA 0.282 4.622 4.340 0.000 0.000 0.227 220 L C 1.806 178.588 176.870 -0.147 0.000 1.146 220 L CA 1.291 55.977 54.840 -0.256 0.000 0.858 220 L CB -0.108 41.602 42.059 -0.582 0.000 0.969 220 L HN 0.222 nan 8.230 nan 0.000 0.451 221 D N -0.920 119.419 120.400 -0.102 0.000 2.371 221 D HA -0.031 4.609 4.640 0.000 0.000 0.221 221 D C 1.931 178.267 176.300 0.061 0.000 0.986 221 D CA 0.931 54.916 54.000 -0.025 0.000 0.899 221 D CB 0.307 41.074 40.800 -0.055 0.000 0.902 221 D HN 0.395 nan 8.370 nan 0.000 0.530 222 G N 0.306 109.165 108.800 0.098 0.000 2.511 222 G HA2 -0.106 3.854 3.960 0.000 0.000 0.217 222 G HA3 -0.106 3.854 3.960 0.000 0.000 0.217 222 G C 1.670 176.819 174.900 0.413 0.000 1.133 222 G CA 0.073 45.294 45.100 0.202 0.000 0.792 222 G HN 0.213 nan 8.290 nan 0.000 0.539 223 V N 0.998 121.137 119.914 0.375 0.000 3.217 223 V HA 0.072 4.192 4.120 0.000 0.000 0.264 223 V C 2.349 178.799 176.094 0.593 0.000 1.135 223 V CA 0.635 63.254 62.300 0.531 0.000 1.142 223 V CB -0.196 31.875 31.823 0.413 0.000 0.754 223 V HN 0.352 nan 8.190 nan 0.000 0.484 224 L N 0.067 121.462 121.223 0.286 0.000 2.599 224 L HA 0.355 4.695 4.340 0.000 0.000 0.230 224 L C 0.785 177.182 176.870 -0.790 0.000 1.141 224 L CA 0.471 55.271 54.840 -0.068 0.000 0.877 224 L CB -0.323 41.735 42.059 -0.002 0.000 1.009 224 L HN 0.411 nan 8.230 nan 0.000 0.447 225 A N -0.929 121.560 122.820 -0.551 0.000 2.606 225 A HA 0.568 4.888 4.320 0.000 0.000 0.293 225 A C -0.982 176.204 177.584 -0.663 0.000 1.082 225 A CA -0.434 51.132 52.037 -0.784 0.000 0.685 225 A CB 1.349 20.074 19.000 -0.458 0.000 1.284 225 A HN -0.232 nan 8.150 nan 0.000 0.408 226 V N 1.580 121.086 119.914 -0.680 0.000 2.508 226 V HA 0.437 4.557 4.120 0.000 0.000 0.281 226 V C 1.334 176.827 176.094 -1.001 0.000 1.041 226 V CA 0.730 62.275 62.300 -1.258 0.000 1.016 226 V CB 1.012 32.504 31.823 -0.552 0.000 0.984 226 V HN 1.213 nan 8.190 nan 0.000 0.478 227 G N 6.360 114.364 108.800 -1.326 0.000 2.491 227 G HA2 0.261 4.221 3.960 0.000 0.000 0.242 227 G HA3 0.261 4.221 3.960 0.000 0.000 0.242 227 G C -1.421 173.350 174.900 -0.215 0.000 1.266 227 G CA -0.727 44.106 45.100 -0.445 0.000 0.844 227 G HN 0.630 nan 8.290 nan 0.000 0.571 228 P HA -0.082 nan 4.420 nan 0.000 0.216 228 P C 0.309 177.600 177.300 -0.016 0.000 1.153 228 P CA 0.973 64.034 63.100 -0.064 0.000 0.858 228 P CB 0.218 31.893 31.700 -0.041 0.000 0.789 229 D N 0.840 121.255 120.400 0.025 0.000 2.422 229 D HA 0.151 4.791 4.640 0.000 0.000 0.227 229 D C 0.328 176.703 176.300 0.125 0.000 1.190 229 D CA 0.169 54.212 54.000 0.070 0.000 0.905 229 D CB -0.301 40.549 40.800 0.083 0.000 1.034 229 D HN 0.391 nan 8.370 nan 0.000 0.507 230 N N -0.058 118.716 118.700 0.124 0.000 2.972 230 N HA 0.551 5.291 4.740 0.000 0.000 0.262 230 N C -1.596 174.056 175.510 0.236 0.000 1.478 230 N CA -0.998 52.182 53.050 0.217 0.000 0.841 230 N CB 1.241 39.831 38.487 0.173 0.000 1.512 230 N HN 0.099 nan 8.380 nan 0.000 0.548 231 F N -0.074 119.947 119.950 0.118 0.000 2.493 231 F HA 0.763 5.290 4.527 0.000 0.000 0.329 231 F C -0.992 174.854 175.800 0.077 0.000 1.126 231 F CA -0.334 57.710 58.000 0.074 0.000 0.937 231 F CB 1.907 40.940 39.000 0.055 0.000 1.146 231 F HN 0.565 nan 8.300 nan 0.000 0.442 232 S N 4.152 119.541 115.700 -0.519 0.000 2.547 232 S HA 0.730 5.200 4.470 0.000 0.000 0.281 232 S C -1.489 172.768 174.600 -0.571 0.000 1.118 232 S CA -0.314 57.675 58.200 -0.352 0.000 0.947 232 S CB 1.503 64.614 63.200 -0.149 0.000 1.053 232 S HN 0.837 nan 8.310 nan 0.000 0.482 233 E N 0.911 120.906 120.200 -0.341 0.000 2.421 233 E HA 0.370 4.720 4.350 0.000 0.000 0.278 233 E C -1.086 175.477 176.600 -0.061 0.000 1.141 233 E CA -0.468 55.778 56.400 -0.257 0.000 0.880 233 E CB 1.074 30.506 29.700 -0.446 0.000 1.381 233 E HN 0.419 nan 8.360 nan 0.000 0.436 234 S N 0.907 116.605 115.700 -0.003 0.000 2.563 234 S HA 0.081 4.551 4.470 0.000 0.000 0.284 234 S C 0.852 175.493 174.600 0.068 0.000 1.331 234 S CA 0.306 58.562 58.200 0.094 0.000 1.047 234 S CB -0.114 63.150 63.200 0.106 0.000 0.859 234 S HN 0.470 nan 8.310 nan 0.000 0.514 235 F N 4.280 124.221 119.950 -0.016 0.000 2.134 235 F HA -0.050 4.477 4.527 0.000 0.000 0.299 235 F C 1.609 177.262 175.800 -0.244 0.000 1.097 235 F CA 1.233 59.175 58.000 -0.096 0.000 1.264 235 F CB -0.201 38.805 39.000 0.010 0.000 1.001 235 F HN 0.606 nan 8.300 nan 0.000 0.479 236 I N 0.581 120.828 120.570 -0.537 0.000 3.456 236 I HA -0.097 4.073 4.170 0.000 0.000 0.291 236 I C 1.611 177.475 176.117 -0.421 0.000 1.307 236 I CA 1.027 61.889 61.300 -0.730 0.000 1.333 236 I CB -1.091 36.129 38.000 -1.300 0.000 1.032 236 I HN 0.075 nan 8.210 nan 0.000 0.506 237 K N -0.131 120.092 120.400 -0.295 0.000 2.354 237 K HA 0.358 4.678 4.320 0.000 0.000 0.194 237 K C 1.060 177.572 176.600 -0.145 0.000 1.038 237 K CA 0.496 56.694 56.287 -0.149 0.000 1.052 237 K CB 0.176 32.650 32.500 -0.044 0.000 0.861 237 K HN 0.364 nan 8.250 nan 0.000 0.535 238 G N 0.561 109.204 108.800 -0.261 0.000 2.692 238 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 238 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 238 G C -0.893 173.899 174.900 -0.180 0.000 1.340 238 G CA -0.295 44.625 45.100 -0.300 0.000 0.896 238 G HN 0.194 nan 8.290 nan 0.000 0.570 239 V N -0.658 119.094 119.914 -0.270 0.000 3.225 239 V HA 0.720 4.840 4.120 0.000 0.000 0.293 239 V C -1.728 174.224 176.094 -0.236 0.000 1.405 239 V CA -0.085 62.056 62.300 -0.265 0.000 1.038 239 V CB 2.116 33.798 31.823 -0.235 0.000 1.123 239 V HN 1.865 nan 8.190 nan 0.000 0.447 240 F N 4.095 123.847 119.950 -0.331 0.000 2.607 240 F HA 0.823 5.350 4.527 0.000 0.000 0.322 240 F C -0.589 175.093 175.800 -0.197 0.000 1.176 240 F CA 0.174 58.054 58.000 -0.199 0.000 0.977 240 F CB 1.935 40.853 39.000 -0.136 0.000 1.242 240 F HN 0.529 nan 8.300 nan 0.000 0.465 241 S N 4.912 120.100 115.700 -0.853 0.000 2.595 241 S HA 0.760 5.230 4.470 0.000 0.000 0.281 241 S C -1.806 172.394 174.600 -0.667 0.000 1.117 241 S CA -0.543 57.303 58.200 -0.589 0.000 0.873 241 S CB 1.749 64.754 63.200 -0.324 0.000 1.108 241 S HN 0.795 nan 8.310 nan 0.000 0.477 242 Q N 1.129 120.726 119.800 -0.339 0.000 2.416 242 Q HA 0.634 4.974 4.340 0.000 0.000 0.281 242 Q C -1.170 174.780 176.000 -0.083 0.000 1.067 242 Q CA -0.756 54.923 55.803 -0.207 0.000 0.809 242 Q CB 1.576 30.245 28.738 -0.115 0.000 1.418 242 Q HN 0.468 nan 8.270 nan 0.000 0.411 243 S N 0.363 116.027 115.700 -0.060 0.000 2.681 243 S HA 0.811 5.281 4.470 0.000 0.000 0.299 243 S C -0.966 173.630 174.600 -0.007 0.000 1.113 243 S CA -0.482 57.704 58.200 -0.024 0.000 1.013 243 S CB 1.521 64.704 63.200 -0.028 0.000 1.076 243 S HN 0.469 nan 8.310 nan 0.000 0.534 244 V N 1.610 121.541 119.914 0.028 0.000 3.007 244 V HA 0.410 4.530 4.120 0.000 0.000 0.311 244 V C 0.127 176.302 176.094 0.136 0.000 1.120 244 V CA -1.041 61.313 62.300 0.091 0.000 0.980 244 V CB 1.681 33.505 31.823 0.001 0.000 1.033 244 V HN 1.190 nan 8.190 nan 0.000 0.429 245 C N 3.735 123.193 119.300 0.263 0.000 2.502 245 C HA 0.026 4.487 4.460 0.000 0.000 0.404 245 C C 1.472 176.455 174.990 -0.013 0.000 1.409 245 C CA 0.743 59.782 59.018 0.036 0.000 1.648 245 C CB -1.006 26.551 27.740 -0.305 0.000 2.571 245 C HN 1.070 nan 8.230 nan 0.000 0.601 246 N N 2.934 121.602 118.700 -0.054 0.000 2.389 246 N HA 0.247 4.987 4.740 0.000 0.000 0.260 246 N C -0.641 174.837 175.510 -0.053 0.000 1.191 246 N CA -0.434 52.600 53.050 -0.027 0.000 0.885 246 N CB 0.342 38.829 38.487 0.001 0.000 1.162 246 N HN 0.699 nan 8.380 nan 0.000 0.512 247 E N 0.472 120.603 120.200 -0.114 0.000 2.429 247 E HA 0.233 4.583 4.350 0.000 0.000 0.276 247 E C -2.029 174.489 176.600 -0.137 0.000 0.953 247 E CA -1.621 54.710 56.400 -0.116 0.000 0.787 247 E CB 2.178 31.796 29.700 -0.135 0.000 1.307 247 E HN -0.099 nan 8.360 nan 0.000 0.458 248 P HA -0.119 nan 4.420 nan 0.000 0.221 248 P C -0.102 177.154 177.300 -0.073 0.000 1.145 248 P CA 1.528 64.601 63.100 -0.045 0.000 0.795 248 P CB 0.325 32.017 31.700 -0.015 0.000 0.775 249 D N -1.769 118.537 120.400 -0.156 0.000 2.989 249 D HA 0.288 4.928 4.640 0.000 0.000 0.284 249 D C -1.148 174.889 176.300 -0.438 0.000 1.212 249 D CA -0.856 53.057 54.000 -0.145 0.000 1.055 249 D CB -0.123 40.677 40.800 0.001 0.000 1.351 249 D HN -0.170 nan 8.370 nan 0.000 0.611 250 F N -0.027 119.863 119.950 -0.100 0.000 2.564 250 F HA 0.372 4.899 4.527 0.000 0.000 0.361 250 F C 0.187 175.847 175.800 -0.233 0.000 1.161 250 F CA -0.737 57.157 58.000 -0.176 0.000 1.198 250 F CB 1.333 40.192 39.000 -0.234 0.000 1.424 250 F HN 0.159 nan 8.300 nan 0.000 0.517 251 E N 1.180 121.324 120.200 -0.094 0.000 2.283 251 E HA 0.450 4.800 4.350 0.000 0.000 0.271 251 E C -0.772 175.689 176.600 -0.232 0.000 1.031 251 E CA -0.696 55.643 56.400 -0.101 0.000 0.868 251 E CB 1.200 30.872 29.700 -0.046 0.000 1.094 251 E HN 0.225 nan 8.360 nan 0.000 0.401 252 F N 1.065 120.881 119.950 -0.224 0.000 2.418 252 F HA 0.177 4.704 4.527 0.000 0.000 0.341 252 F C 0.451 176.063 175.800 -0.314 0.000 1.120 252 F CA 0.099 57.911 58.000 -0.313 0.000 1.232 252 F CB 1.266 40.067 39.000 -0.332 0.000 1.175 252 F HN 0.232 nan 8.300 nan 0.000 0.569 253 S N 1.756 117.243 115.700 -0.356 0.000 2.532 253 S HA 0.390 4.860 4.470 0.000 0.000 0.301 253 S C -1.127 173.311 174.600 -0.270 0.000 1.083 253 S CA -1.147 56.815 58.200 -0.398 0.000 1.025 253 S CB 1.395 64.192 63.200 -0.671 0.000 1.056 253 S HN 0.380 nan 8.310 nan 0.000 0.494 254 D N 1.098 121.502 120.400 0.007 0.000 2.312 254 D HA 0.302 4.942 4.640 0.000 0.000 0.248 254 D C -0.019 176.492 176.300 0.352 0.000 1.086 254 D CA -0.395 53.703 54.000 0.163 0.000 0.948 254 D CB 0.632 41.509 40.800 0.128 0.000 1.162 254 D HN 0.222 nan 8.370 nan 0.000 0.446 255 I N 1.366 122.140 120.570 0.340 0.000 2.474 255 I HA 0.136 4.306 4.170 0.000 0.000 0.287 255 I C 0.328 176.569 176.117 0.207 0.000 1.048 255 I CA -0.240 61.243 61.300 0.305 0.000 1.383 255 I CB 0.485 38.646 38.000 0.268 0.000 1.412 255 I HN 0.118 nan 8.210 nan 0.000 0.531 256 L N 6.003 127.326 121.223 0.168 0.000 2.309 256 L HA 0.407 4.747 4.340 0.000 0.000 0.282 256 L C 0.317 177.268 176.870 0.135 0.000 1.036 256 L CA -0.768 54.162 54.840 0.151 0.000 0.806 256 L CB 1.323 43.453 42.059 0.118 0.000 1.220 256 L HN 0.449 nan 8.230 nan 0.000 0.429 257 E N 1.301 121.588 120.200 0.145 0.000 2.248 257 E HA 0.314 4.664 4.350 0.000 0.000 0.272 257 E C 0.591 177.273 176.600 0.137 0.000 1.008 257 E CA -0.098 56.380 56.400 0.129 0.000 0.856 257 E CB 1.720 31.487 29.700 0.112 0.000 1.120 257 E HN 0.780 nan 8.360 nan 0.000 0.397 258 G N 2.310 111.184 108.800 0.124 0.000 2.305 258 G HA2 -0.264 3.696 3.960 0.000 0.000 0.287 258 G HA3 -0.264 3.696 3.960 0.000 0.000 0.287 258 G C -0.005 174.975 174.900 0.133 0.000 1.036 258 G CA 0.257 45.428 45.100 0.119 0.000 0.887 258 G HN 0.386 nan 8.290 nan 0.000 0.505 259 I N -0.244 120.413 120.570 0.144 0.000 2.382 259 I HA 0.313 4.483 4.170 0.000 0.000 0.286 259 I C 0.765 176.973 176.117 0.151 0.000 1.002 259 I CA -0.848 60.544 61.300 0.153 0.000 1.135 259 I CB 1.670 39.763 38.000 0.155 0.000 1.288 259 I HN 0.024 nan 8.210 nan 0.000 0.448 260 Q N 2.984 122.868 119.800 0.140 0.000 2.422 260 Q HA 0.176 4.516 4.340 0.000 0.000 0.255 260 Q C 0.415 176.511 176.000 0.159 0.000 0.864 260 Q CA 0.594 56.480 55.803 0.139 0.000 0.968 260 Q CB 1.345 30.145 28.738 0.104 0.000 1.130 260 Q HN 0.768 nan 8.270 nan 0.000 0.556 261 T N -1.508 113.128 114.554 0.137 0.000 2.952 261 T HA 0.611 4.961 4.350 0.000 0.000 0.305 261 T C -1.163 173.593 174.700 0.094 0.000 1.064 261 T CA -0.693 61.483 62.100 0.127 0.000 1.008 261 T CB 1.447 70.380 68.868 0.109 0.000 1.078 261 T HN -0.080 nan 8.240 nan 0.000 0.459 262 L N 4.540 125.801 121.223 0.064 0.000 2.318 262 L HA 0.548 4.888 4.340 0.000 0.000 0.277 262 L C -2.419 174.441 176.870 -0.018 0.000 1.008 262 L CA -2.118 52.727 54.840 0.007 0.000 0.846 262 L CB 1.607 43.633 42.059 -0.055 0.000 1.220 262 L HN 0.503 nan 8.230 nan 0.000 0.423 263 P HA 0.150 nan 4.420 nan 0.000 0.267 263 P C -2.539 174.777 177.300 0.027 0.000 1.200 263 P CA -0.967 62.125 63.100 -0.013 0.000 0.772 263 P CB -0.300 31.381 31.700 -0.031 0.000 0.855 264 P HA 0.032 nan 4.420 nan 0.000 0.273 264 P C -0.357 176.977 177.300 0.057 0.000 1.258 264 P CA -0.032 63.110 63.100 0.070 0.000 0.802 264 P CB 0.181 31.932 31.700 0.086 0.000 1.040 265 A N 0.759 123.617 122.820 0.064 0.000 2.340 265 A HA 0.324 4.644 4.320 0.000 0.000 0.268 265 A C 0.447 178.064 177.584 0.055 0.000 1.100 265 A CA -0.179 51.891 52.037 0.055 0.000 0.803 265 A CB -0.892 18.142 19.000 0.056 0.000 1.043 265 A HN 0.671 nan 8.150 nan 0.000 0.488 266 N N -1.685 117.042 118.700 0.045 0.000 2.780 266 N HA -0.147 4.593 4.740 0.000 0.000 0.248 266 N C -0.591 174.950 175.510 0.050 0.000 1.102 266 N CA 1.370 54.448 53.050 0.047 0.000 0.697 266 N CB -1.680 36.840 38.487 0.056 0.000 1.028 266 N HN 1.527 nan 8.380 nan 0.000 0.554 267 V N -1.160 118.765 119.914 0.018 0.000 2.612 267 V HA 0.613 4.733 4.120 0.000 0.000 0.301 267 V C 0.268 176.319 176.094 -0.072 0.000 1.059 267 V CA -0.285 61.989 62.300 -0.043 0.000 0.886 267 V CB 1.797 33.594 31.823 -0.044 0.000 1.007 267 V HN 0.240 nan 8.190 nan 0.000 0.426 268 T N 3.777 118.265 114.554 -0.110 0.000 2.940 268 T HA 0.200 4.550 4.350 0.000 0.000 0.309 268 T C 1.313 175.948 174.700 -0.108 0.000 1.056 268 T CA 0.182 62.227 62.100 -0.091 0.000 1.137 268 T CB 1.439 70.252 68.868 -0.092 0.000 0.976 268 T HN 0.764 nan 8.240 nan 0.000 0.547 269 V N 2.121 121.995 119.914 -0.066 0.000 2.688 269 V HA -0.211 3.909 4.120 0.000 0.000 0.256 269 V C 2.607 178.646 176.094 -0.092 0.000 1.084 269 V CA 2.267 64.528 62.300 -0.065 0.000 1.103 269 V CB -1.238 30.572 31.823 -0.022 0.000 0.688 269 V HN 1.106 nan 8.190 nan 0.000 0.480 270 A N -0.462 122.302 122.820 -0.093 0.000 1.970 270 A HA -0.167 4.153 4.320 0.000 0.000 0.216 270 A C 2.468 179.968 177.584 -0.141 0.000 1.170 270 A CA 2.005 53.984 52.037 -0.096 0.000 0.645 270 A CB -0.609 18.345 19.000 -0.076 0.000 0.816 270 A HN 0.559 nan 8.150 nan 0.000 0.447 271 T N -1.256 113.171 114.554 -0.212 0.000 3.043 271 T HA -0.071 4.279 4.350 0.000 0.000 0.263 271 T C 2.023 176.536 174.700 -0.310 0.000 1.094 271 T CA 1.750 63.654 62.100 -0.327 0.000 1.127 271 T CB -0.502 68.008 68.868 -0.596 0.000 0.905 271 T HN 0.596 nan 8.240 nan 0.000 0.490 272 S N 0.519 116.075 115.700 -0.240 0.000 2.406 272 S HA 0.265 4.735 4.470 0.000 0.000 0.228 272 S C 2.074 176.589 174.600 -0.141 0.000 1.020 272 S CA 1.057 59.154 58.200 -0.172 0.000 0.965 272 S CB -1.073 62.042 63.200 -0.141 0.000 0.798 272 S HN 1.455 nan 8.310 nan 0.000 0.488 273 G N 0.659 109.376 108.800 -0.139 0.000 2.136 273 G HA2 -0.226 3.735 3.960 0.000 0.000 0.242 273 G HA3 -0.226 3.735 3.960 0.000 0.000 0.242 273 G C -0.247 174.563 174.900 -0.151 0.000 0.989 273 G CA 0.194 45.220 45.100 -0.123 0.000 0.682 273 G HN 0.640 nan 8.290 nan 0.000 0.522 274 Q N -0.330 119.365 119.800 -0.175 0.000 2.243 274 Q HA 0.372 4.712 4.340 0.000 0.000 0.252 274 Q C -1.388 174.467 176.000 -0.242 0.000 0.909 274 Q CA -1.818 53.830 55.803 -0.258 0.000 0.922 274 Q CB 1.907 30.480 28.738 -0.275 0.000 1.215 274 Q HN 0.139 nan 8.270 nan 0.000 0.427 275 P HA -0.096 nan 4.420 nan 0.000 0.221 275 P C -0.473 176.840 177.300 0.022 0.000 1.150 275 P CA 1.285 64.285 63.100 -0.167 0.000 0.800 275 P CB 0.196 31.791 31.700 -0.175 0.000 0.787 276 F N -3.754 116.200 119.950 0.007 0.000 3.262 276 F HA 0.619 5.146 4.527 0.000 0.000 0.327 276 F C -0.747 175.073 175.800 0.032 0.000 1.206 276 F CA -1.456 56.575 58.000 0.050 0.000 0.930 276 F CB 0.163 39.254 39.000 0.151 0.000 1.513 276 F HN -0.450 nan 8.300 nan 0.000 0.519 277 N N 0.695 119.643 118.700 0.413 0.000 2.399 277 N HA 0.459 5.199 4.740 0.000 0.000 0.284 277 N C -2.126 173.566 175.510 0.302 0.000 1.025 277 N CA -0.229 52.961 53.050 0.233 0.000 0.885 277 N CB 1.944 40.533 38.487 0.170 0.000 1.339 277 N HN 0.618 nan 8.380 nan 0.000 0.487 278 L N 2.344 123.668 121.223 0.168 0.000 2.257 278 L HA 0.589 4.929 4.340 0.000 0.000 0.290 278 L C 0.126 177.133 176.870 0.229 0.000 1.044 278 L CA -0.326 54.589 54.840 0.125 0.000 0.810 278 L CB 1.168 43.053 42.059 -0.291 0.000 1.193 278 L HN 0.587 nan 8.230 nan 0.000 0.425 279 A N 3.047 126.101 122.820 0.391 0.000 2.291 279 A HA 0.732 5.052 4.320 0.000 0.000 0.311 279 A C 0.744 178.560 177.584 0.387 0.000 1.224 279 A CA 0.017 52.245 52.037 0.319 0.000 0.821 279 A CB 1.244 20.361 19.000 0.196 0.000 1.172 279 A HN 0.823 nan 8.150 nan 0.000 0.494 280 A N 2.192 125.204 122.820 0.320 0.000 1.970 280 A HA 0.477 4.797 4.320 0.000 0.000 0.216 280 A C 1.605 179.187 177.584 -0.003 0.000 1.170 280 A CA 1.780 53.897 52.037 0.134 0.000 0.645 280 A CB -0.748 18.335 19.000 0.139 0.000 0.816 280 A HN 2.763 nan 8.150 nan 0.000 0.447 281 G N -1.563 107.265 108.800 0.047 0.000 2.466 281 G HA2 0.308 4.268 3.960 0.000 0.000 0.218 281 G HA3 0.308 4.268 3.960 0.000 0.000 0.218 281 G C 0.274 175.174 174.900 0.000 0.000 1.237 281 G CA -0.212 44.892 45.100 0.007 0.000 0.954 281 G HN 1.666 nan 8.290 nan 0.000 0.580 282 A N 0.399 123.207 122.820 -0.020 0.000 2.488 282 A HA 0.531 4.851 4.320 0.000 0.000 0.249 282 A C 1.477 179.053 177.584 -0.013 0.000 1.083 282 A CA 1.374 53.406 52.037 -0.009 0.000 0.768 282 A CB 0.225 19.216 19.000 -0.015 0.000 1.017 282 A HN 1.600 nan 8.150 nan 0.000 0.496 283 E N 2.713 122.926 120.200 0.022 0.000 2.273 283 E HA -0.214 4.136 4.350 0.000 0.000 0.198 283 E C 1.280 177.914 176.600 0.058 0.000 1.002 283 E CA 1.589 58.019 56.400 0.051 0.000 0.828 283 E CB -0.123 29.619 29.700 0.070 0.000 0.747 283 E HN 0.689 nan 8.360 nan 0.000 0.491 284 A N 0.432 123.272 122.820 0.033 0.000 2.251 284 A HA 0.188 4.508 4.320 0.000 0.000 0.209 284 A C 1.918 179.507 177.584 0.009 0.000 1.187 284 A CA 0.267 52.332 52.037 0.046 0.000 0.823 284 A CB 0.403 19.424 19.000 0.035 0.000 0.846 284 A HN 0.203 nan 8.150 nan 0.000 0.486 285 V N -1.873 118.001 119.914 -0.066 0.000 2.690 285 V HA 0.200 4.320 4.120 0.000 0.000 0.240 285 V C 1.130 176.958 176.094 -0.443 0.000 1.078 285 V CA 1.368 63.565 62.300 -0.171 0.000 1.102 285 V CB 0.537 32.276 31.823 -0.140 0.000 0.800 285 V HN 0.431 nan 8.190 nan 0.000 0.479 286 S N -2.330 113.059 115.700 -0.519 0.000 2.790 286 S HA 0.780 5.250 4.470 0.000 0.000 0.292 286 S C -0.883 173.507 174.600 -0.351 0.000 1.197 286 S CA 0.093 57.712 58.200 -0.969 0.000 0.851 286 S CB 1.738 64.522 63.200 -0.694 0.000 1.217 286 S HN 0.761 nan 8.310 nan 0.000 0.526 287 G N 0.503 109.226 108.800 -0.128 0.000 2.411 287 G HA2 0.435 4.395 3.960 0.000 0.000 0.295 287 G HA3 0.435 4.395 3.960 0.000 0.000 0.295 287 G C -1.970 173.068 174.900 0.230 0.000 1.542 287 G CA -0.775 44.424 45.100 0.165 0.000 0.814 287 G HN 0.674 nan 8.290 nan 0.000 0.557 288 I N 2.289 122.998 120.570 0.232 0.000 2.256 288 I HA 0.178 4.348 4.170 0.000 0.000 0.294 288 I C 1.574 177.767 176.117 0.126 0.000 1.127 288 I CA -0.537 60.916 61.300 0.254 0.000 1.247 288 I CB 1.419 39.608 38.000 0.315 0.000 1.460 288 I HN 0.444 nan 8.210 nan 0.000 0.511 289 V N 2.742 122.650 119.914 -0.009 0.000 3.623 289 V HA 0.551 4.671 4.120 0.000 0.000 0.271 289 V C 0.723 176.788 176.094 -0.049 0.000 1.248 289 V CA 0.583 62.804 62.300 -0.131 0.000 1.156 289 V CB -0.706 30.800 31.823 -0.528 0.000 0.870 289 V HN 0.778 nan 8.190 nan 0.000 0.453 290 G N -1.985 106.839 108.800 0.041 0.000 2.340 290 G HA2 0.315 4.275 3.960 0.000 0.000 0.298 290 G HA3 0.315 4.275 3.960 0.000 0.000 0.298 290 G C -2.348 172.742 174.900 0.316 0.000 1.498 290 G CA -0.457 44.784 45.100 0.234 0.000 0.847 290 G HN 0.212 nan 8.290 nan 0.000 0.594 291 W N 2.032 123.496 121.300 0.273 0.000 2.463 291 W HA 0.582 5.242 4.660 0.000 0.000 0.316 291 W C 0.491 177.172 176.519 0.271 0.000 1.004 291 W CA -0.318 57.142 57.345 0.193 0.000 1.309 291 W CB 1.400 30.884 29.460 0.041 0.000 1.288 291 W HN 0.942 nan 8.180 nan 0.000 0.423 292 G N 2.724 111.614 108.800 0.149 0.000 2.653 292 G HA2 0.007 3.967 3.960 0.000 0.000 0.265 292 G HA3 0.007 3.967 3.960 0.000 0.000 0.265 292 G C -0.203 174.743 174.900 0.076 0.000 1.237 292 G CA -0.572 44.657 45.100 0.216 0.000 0.946 292 G HN 0.599 nan 8.290 nan 0.000 0.522 293 N N 0.335 119.055 118.700 0.033 0.000 2.920 293 N HA 0.281 5.021 4.740 0.000 0.000 0.310 293 N C -0.285 175.202 175.510 -0.038 0.000 1.384 293 N CA -0.143 52.910 53.050 0.006 0.000 1.083 293 N CB 0.360 38.825 38.487 -0.037 0.000 1.389 293 N HN 0.216 nan 8.380 nan 0.000 0.521 294 M N -0.400 119.152 119.600 -0.082 0.000 2.591 294 M HA 0.381 4.861 4.480 0.000 0.000 0.306 294 M C -0.908 175.372 176.300 -0.033 0.000 1.190 294 M CA -0.802 54.449 55.300 -0.082 0.000 0.889 294 M CB 1.715 34.202 32.600 -0.187 0.000 1.728 294 M HN -0.047 nan 8.290 nan 0.000 0.458 295 D N 1.884 122.282 120.400 -0.005 0.000 2.341 295 D HA 0.283 4.923 4.640 0.000 0.000 0.245 295 D C -0.259 176.046 176.300 0.009 0.000 1.106 295 D CA 0.446 54.463 54.000 0.028 0.000 0.905 295 D CB 1.018 41.840 40.800 0.036 0.000 1.202 295 D HN 0.413 nan 8.370 nan 0.000 0.426 296 T N 2.016 116.595 114.554 0.042 0.000 2.851 296 T HA 0.300 4.650 4.350 0.000 0.000 0.298 296 T C 0.680 175.367 174.700 -0.022 0.000 0.977 296 T CA -0.334 61.780 62.100 0.023 0.000 1.126 296 T CB 0.268 69.186 68.868 0.083 0.000 0.916 296 T HN 0.138 nan 8.240 nan 0.000 0.529 297 I N 3.142 123.690 120.570 -0.036 0.000 2.342 297 I HA 0.293 4.463 4.170 0.000 0.000 0.291 297 I C -0.166 175.876 176.117 -0.125 0.000 1.010 297 I CA -0.854 60.402 61.300 -0.073 0.000 1.308 297 I CB 0.996 38.958 38.000 -0.064 0.000 1.400 297 I HN 0.247 nan 8.210 nan 0.000 0.488 298 V N 7.633 127.384 119.914 -0.272 0.000 2.370 298 V HA 0.453 4.573 4.120 0.000 0.000 0.283 298 V C 0.159 175.996 176.094 -0.429 0.000 1.023 298 V CA -0.427 61.608 62.300 -0.441 0.000 0.857 298 V CB 1.510 32.740 31.823 -0.988 0.000 0.985 298 V HN 0.475 nan 8.190 nan 0.000 0.443 299 I N 5.029 125.457 120.570 -0.237 0.000 2.433 299 I HA 0.606 4.776 4.170 0.000 0.000 0.292 299 I C -0.081 175.916 176.117 -0.201 0.000 1.001 299 I CA -0.711 60.493 61.300 -0.159 0.000 1.119 299 I CB 2.010 39.960 38.000 -0.083 0.000 1.289 299 I HN 0.550 nan 8.210 nan 0.000 0.438 300 R N 6.030 126.387 120.500 -0.237 0.000 2.358 300 R HA 0.566 4.906 4.340 0.000 0.000 0.309 300 R C -1.560 174.552 176.300 -0.314 0.000 1.026 300 R CA -0.417 55.383 56.100 -0.500 0.000 0.909 300 R CB 1.429 31.350 30.300 -0.632 0.000 1.153 300 R HN 0.522 nan 8.270 nan 0.000 0.515 301 V N 2.303 122.016 119.914 -0.336 0.000 2.686 301 V HA 0.350 4.470 4.120 0.000 0.000 0.295 301 V C 0.221 176.127 176.094 -0.314 0.000 1.057 301 V CA -0.405 61.674 62.300 -0.369 0.000 1.012 301 V CB 1.610 32.935 31.823 -0.830 0.000 1.006 301 V HN 0.741 nan 8.190 nan 0.000 0.477 302 S N 2.664 118.210 115.700 -0.256 0.000 2.571 302 S HA 0.628 5.098 4.470 0.000 0.000 0.238 302 S C -0.413 174.080 174.600 -0.179 0.000 1.153 302 S CA -0.184 57.900 58.200 -0.194 0.000 1.141 302 S CB 0.541 63.648 63.200 -0.155 0.000 1.133 302 S HN 1.157 nan 8.310 nan 0.000 0.464 303 A N 6.686 129.395 122.820 -0.184 0.000 2.269 303 A HA 0.727 5.047 4.320 0.000 0.000 0.302 303 A C -2.260 175.259 177.584 -0.108 0.000 1.266 303 A CA -1.515 50.417 52.037 -0.175 0.000 0.894 303 A CB 0.126 19.018 19.000 -0.180 0.000 1.147 303 A HN 0.600 nan 8.150 nan 0.000 0.537 304 P HA 0.072 nan 4.420 nan 0.000 0.275 304 P C 0.287 177.546 177.300 -0.067 0.000 1.270 304 P CA -0.061 62.994 63.100 -0.074 0.000 0.791 304 P CB 0.317 31.972 31.700 -0.075 0.000 1.089 305 T N -0.276 114.246 114.554 -0.053 0.000 2.916 305 T HA 0.354 4.704 4.350 0.000 0.000 0.303 305 T C 1.294 175.964 174.700 -0.051 0.000 1.025 305 T CA 1.695 63.768 62.100 -0.045 0.000 1.142 305 T CB -0.841 68.006 68.868 -0.034 0.000 0.947 305 T HN 0.778 nan 8.240 nan 0.000 0.544 306 G N 2.366 111.139 108.800 -0.045 0.000 2.159 306 G HA2 -0.118 3.842 3.960 0.000 0.000 0.256 306 G HA3 -0.118 3.842 3.960 0.000 0.000 0.256 306 G C 0.243 175.110 174.900 -0.056 0.000 0.977 306 G CA 0.043 45.116 45.100 -0.045 0.000 0.652 306 G HN 1.148 nan 8.290 nan 0.000 0.531 307 A N -0.212 122.567 122.820 -0.068 0.000 2.363 307 A HA 0.671 4.991 4.320 0.000 0.000 0.270 307 A C 0.420 177.971 177.584 -0.054 0.000 1.121 307 A CA 0.299 52.285 52.037 -0.085 0.000 0.800 307 A CB 1.214 20.139 19.000 -0.126 0.000 1.052 307 A HN 1.123 nan 8.150 nan 0.000 0.493 308 V N 4.532 124.434 119.914 -0.021 0.000 2.225 308 V HA 0.150 4.270 4.120 0.000 0.000 0.264 308 V C -0.100 176.038 176.094 0.073 0.000 1.067 308 V CA -0.444 61.872 62.300 0.026 0.000 0.903 308 V CB -0.437 31.412 31.823 0.043 0.000 1.136 308 V HN 0.889 nan 8.190 nan 0.000 0.456 309 N N 2.560 121.247 118.700 -0.022 0.000 2.426 309 N HA 0.589 5.329 4.740 0.000 0.000 0.257 309 N C -0.519 175.145 175.510 0.257 0.000 1.002 309 N CA -0.259 52.711 53.050 -0.134 0.000 0.942 309 N CB 1.336 39.227 38.487 -0.994 0.000 1.112 309 N HN 0.587 nan 8.380 nan 0.000 0.499 310 S N 0.720 116.724 115.700 0.507 0.000 2.540 310 S HA 0.849 5.319 4.470 0.000 0.000 0.275 310 S C -0.871 174.002 174.600 0.455 0.000 1.123 310 S CA -0.917 57.534 58.200 0.418 0.000 0.907 310 S CB 2.170 65.496 63.200 0.209 0.000 1.081 310 S HN 0.633 nan 8.310 nan 0.000 0.476 311 A N 1.449 124.491 122.820 0.369 0.000 2.583 311 A HA 0.873 5.193 4.320 0.000 0.000 0.289 311 A C -1.586 176.088 177.584 0.150 0.000 1.151 311 A CA -0.833 51.352 52.037 0.247 0.000 0.695 311 A CB 0.880 20.077 19.000 0.328 0.000 1.290 311 A HN 0.781 nan 8.150 nan 0.000 0.419 312 I N 0.886 121.540 120.570 0.140 0.000 2.339 312 I HA 0.349 4.519 4.170 0.000 0.000 0.290 312 I C -0.605 175.591 176.117 0.132 0.000 0.994 312 I CA -0.249 61.112 61.300 0.103 0.000 1.191 312 I CB 1.492 39.543 38.000 0.084 0.000 1.343 312 I HN 0.539 nan 8.210 nan 0.000 0.458 313 L N 7.679 128.927 121.223 0.042 0.000 2.272 313 L HA 0.415 4.755 4.340 0.000 0.000 0.284 313 L C -0.344 176.499 176.870 -0.046 0.000 1.045 313 L CA -0.479 54.355 54.840 -0.011 0.000 0.842 313 L CB 0.191 42.167 42.059 -0.138 0.000 1.224 313 L HN 0.534 nan 8.230 nan 0.000 0.430 314 K N 2.557 122.956 120.400 -0.002 0.000 2.118 314 K HA 0.448 4.768 4.320 0.000 0.000 0.267 314 K C -0.672 175.773 176.600 -0.258 0.000 0.991 314 K CA -0.290 55.863 56.287 -0.224 0.000 0.916 314 K CB 1.870 34.164 32.500 -0.342 0.000 1.041 314 K HN 0.487 nan 8.250 nan 0.000 0.455 315 T N 3.155 117.506 114.554 -0.338 0.000 3.237 315 T HA 0.373 4.723 4.350 0.000 0.000 0.319 315 T C -1.570 173.272 174.700 0.237 0.000 1.037 315 T CA -0.652 61.449 62.100 0.002 0.000 1.048 315 T CB 0.287 69.161 68.868 0.009 0.000 1.081 315 T HN 0.414 nan 8.240 nan 0.000 0.455 316 W N 3.079 124.603 121.300 0.373 0.000 2.570 316 W HA 0.765 5.425 4.660 0.000 0.000 0.337 316 W C -0.067 176.615 176.519 0.272 0.000 1.067 316 W CA -1.195 56.333 57.345 0.305 0.000 1.229 316 W CB 1.980 31.567 29.460 0.212 0.000 1.355 316 W HN 0.844 nan 8.180 nan 0.000 0.555 317 A N 2.155 125.166 122.820 0.317 0.000 2.513 317 A HA 0.415 4.735 4.320 0.000 0.000 0.285 317 A C -1.428 176.170 177.584 0.023 0.000 1.047 317 A CA -0.505 51.656 52.037 0.206 0.000 0.864 317 A CB 0.385 19.536 19.000 0.251 0.000 1.373 317 A HN 0.629 nan 8.150 nan 0.000 0.403 318 C N 4.191 123.532 119.300 0.067 0.000 2.295 318 C HA 0.901 5.361 4.460 0.000 0.000 0.331 318 C C -0.671 174.267 174.990 -0.087 0.000 1.280 318 C CA -0.303 58.712 59.018 -0.004 0.000 1.746 318 C CB -0.756 27.004 27.740 0.033 0.000 2.328 318 C HN 0.770 nan 8.230 nan 0.000 0.521 319 L N 4.401 125.521 121.223 -0.171 0.000 2.327 319 L HA 0.635 4.975 4.340 0.000 0.000 0.258 319 L C -0.285 176.460 176.870 -0.208 0.000 1.024 319 L CA -0.211 54.435 54.840 -0.322 0.000 0.825 319 L CB 1.736 43.394 42.059 -0.669 0.000 1.386 319 L HN 0.606 nan 8.230 nan 0.000 0.417 320 E N 0.446 120.500 120.200 -0.243 0.000 2.165 320 E HA 0.449 4.799 4.350 0.000 0.000 0.266 320 E C -1.651 174.939 176.600 -0.016 0.000 0.889 320 E CA -0.464 55.900 56.400 -0.060 0.000 0.756 320 E CB 1.556 31.248 29.700 -0.013 0.000 1.131 320 E HN 0.335 nan 8.360 nan 0.000 0.411 321 Y N 0.929 121.329 120.300 0.166 0.000 2.602 321 Y HA 0.422 4.972 4.550 0.000 0.000 0.330 321 Y C 0.444 176.441 175.900 0.162 0.000 1.114 321 Y CA -0.992 57.237 58.100 0.216 0.000 1.182 321 Y CB 1.169 39.706 38.460 0.129 0.000 1.305 321 Y HN 0.188 nan 8.280 nan 0.000 0.502 322 R N 2.922 123.617 120.500 0.325 0.000 2.247 322 R HA 0.313 4.653 4.340 0.000 0.000 0.329 322 R C -2.918 173.464 176.300 0.136 0.000 1.014 322 R CA -2.118 54.050 56.100 0.113 0.000 0.907 322 R CB 0.717 30.987 30.300 -0.050 0.000 1.146 322 R HN 0.363 nan 8.270 nan 0.000 0.499 323 P HA 0.128 nan 4.420 nan 0.000 0.276 323 P C -0.680 176.765 177.300 0.242 0.000 1.230 323 P CA -0.369 62.810 63.100 0.132 0.000 0.776 323 P CB 0.899 32.616 31.700 0.029 0.000 0.888 324 N N 3.976 122.783 118.700 0.179 0.000 2.472 324 N HA 0.148 4.888 4.740 0.000 0.000 0.277 324 N C -1.404 174.136 175.510 0.049 0.000 1.081 324 N CA -1.624 51.489 53.050 0.104 0.000 0.973 324 N CB 0.631 39.145 38.487 0.044 0.000 1.105 324 N HN 0.310 nan 8.380 nan 0.000 0.470 325 P HA -0.206 nan 4.420 nan 0.000 0.218 325 P C 0.183 177.281 177.300 -0.336 0.000 1.146 325 P CA 1.416 64.212 63.100 -0.507 0.000 0.820 325 P CB -0.030 31.439 31.700 -0.386 0.000 0.778 326 N N -1.149 117.457 118.700 -0.157 0.000 2.446 326 N HA 0.097 4.837 4.740 0.000 0.000 0.179 326 N C 0.703 176.171 175.510 -0.070 0.000 1.054 326 N CA 0.039 53.025 53.050 -0.106 0.000 0.905 326 N CB -0.406 38.041 38.487 -0.067 0.000 0.973 326 N HN -0.032 nan 8.380 nan 0.000 0.448 327 A N 0.386 123.185 122.820 -0.034 0.000 2.425 327 A HA 0.198 4.518 4.320 0.000 0.000 0.242 327 A C 1.098 178.681 177.584 -0.002 0.000 1.077 327 A CA -0.209 51.824 52.037 -0.007 0.000 0.781 327 A CB 0.237 19.247 19.000 0.017 0.000 1.020 327 A HN 0.237 nan 8.150 nan 0.000 0.494 328 M N 1.741 121.326 119.600 -0.024 0.000 2.541 328 M HA 0.033 4.513 4.480 0.000 0.000 0.252 328 M C 1.502 177.738 176.300 -0.107 0.000 1.125 328 M CA 0.811 56.075 55.300 -0.059 0.000 1.091 328 M CB -0.719 31.851 32.600 -0.049 0.000 1.420 328 M HN 0.852 nan 8.290 nan 0.000 0.486 329 L N -2.736 118.480 121.223 -0.011 0.000 2.509 329 L HA -0.017 4.323 4.340 0.000 0.000 0.222 329 L C 2.122 179.003 176.870 0.017 0.000 1.123 329 L CA 0.746 55.647 54.840 0.102 0.000 0.856 329 L CB -1.222 40.919 42.059 0.136 0.000 0.985 329 L HN 0.074 nan 8.230 nan 0.000 0.456 330 Y N 2.851 123.081 120.300 -0.116 0.000 2.114 330 Y HA -0.275 4.275 4.550 0.000 0.000 0.282 330 Y C 2.820 178.644 175.900 -0.126 0.000 1.165 330 Y CA 2.452 60.496 58.100 -0.094 0.000 1.148 330 Y CB -0.110 38.294 38.460 -0.093 0.000 0.972 330 Y HN 0.459 nan 8.280 nan 0.000 0.504 331 Q N -1.092 118.638 119.800 -0.117 0.000 2.541 331 Q HA -0.131 4.209 4.340 0.000 0.000 0.215 331 Q C 0.952 176.815 176.000 -0.228 0.000 0.977 331 Q CA 1.042 56.729 55.803 -0.192 0.000 0.934 331 Q CB -0.736 27.831 28.738 -0.286 0.000 0.988 331 Q HN 0.559 nan 8.270 nan 0.000 0.521 332 F N 0.795 120.720 119.950 -0.042 0.000 2.704 332 F HA 0.340 4.867 4.527 0.000 0.000 0.304 332 F C 1.615 177.398 175.800 -0.028 0.000 1.094 332 F CA -0.488 57.499 58.000 -0.020 0.000 1.275 332 F CB -0.247 38.747 39.000 -0.010 0.000 1.073 332 F HN -0.016 nan 8.300 nan 0.000 0.586 333 G N -0.349 108.444 108.800 -0.011 0.000 2.699 333 G HA2 0.377 4.337 3.960 0.000 0.000 0.246 333 G HA3 0.377 4.337 3.960 0.000 0.000 0.246 333 G C -0.680 174.198 174.900 -0.037 0.000 1.219 333 G CA 0.111 45.124 45.100 -0.146 0.000 0.866 333 G HN 0.529 nan 8.290 nan 0.000 0.572 334 H N -2.614 116.419 119.070 -0.061 0.000 2.984 334 H HA 0.577 5.133 4.556 0.000 0.000 0.277 334 H C -1.410 173.894 175.328 -0.040 0.000 1.502 334 H CA -1.120 54.903 56.048 -0.042 0.000 1.195 334 H CB 0.811 30.562 29.762 -0.017 0.000 1.866 334 H HN 0.317 nan 8.280 nan 0.000 0.594 335 D N -0.037 120.410 120.400 0.079 0.000 2.253 335 D HA 0.417 5.057 4.640 0.000 0.000 0.249 335 D C 0.296 176.630 176.300 0.057 0.000 1.049 335 D CA 0.010 53.998 54.000 -0.019 0.000 0.929 335 D CB 1.352 42.127 40.800 -0.042 0.000 1.176 335 D HN 0.874 nan 8.370 nan 0.000 0.437 336 S N 1.913 117.604 115.700 -0.016 0.000 2.562 336 S HA 0.311 4.781 4.470 0.000 0.000 0.281 336 S C -2.069 172.543 174.600 0.020 0.000 1.333 336 S CA -0.935 57.315 58.200 0.084 0.000 1.052 336 S CB -0.222 63.111 63.200 0.222 0.000 0.884 336 S HN 0.204 nan 8.310 nan 0.000 0.506 337 P HA 0.231 nan 4.420 nan 0.000 0.269 337 P C -2.779 174.483 177.300 -0.062 0.000 1.209 337 P CA -1.058 62.026 63.100 -0.027 0.000 0.776 337 P CB 0.039 31.713 31.700 -0.043 0.000 0.876 338 P HA -0.000 nan 4.420 nan 0.000 0.274 338 P C 0.096 177.351 177.300 -0.075 0.000 1.237 338 P CA -0.385 62.676 63.100 -0.065 0.000 0.793 338 P CB 0.556 32.224 31.700 -0.052 0.000 0.977 339 C N 2.123 121.384 119.300 -0.064 0.000 2.378 339 C HA -0.061 4.399 4.460 0.000 0.000 0.395 339 C C 0.756 175.710 174.990 -0.060 0.000 1.476 339 C CA 0.985 59.965 59.018 -0.065 0.000 1.541 339 C CB -2.058 25.662 27.740 -0.034 0.000 2.524 339 C HN 0.551 nan 8.230 nan 0.000 0.595 340 D N 3.890 124.245 120.400 -0.075 0.000 2.468 340 D HA 0.142 4.782 4.640 0.000 0.000 0.272 340 D C 1.016 177.305 176.300 -0.019 0.000 1.221 340 D CA -0.277 53.696 54.000 -0.045 0.000 0.860 340 D CB 0.356 41.126 40.800 -0.051 0.000 1.190 340 D HN 0.674 nan 8.370 nan 0.000 0.509 341 E N 0.915 121.116 120.200 0.001 0.000 2.136 341 E HA -0.143 4.207 4.350 0.000 0.000 0.202 341 E C 1.795 178.427 176.600 0.055 0.000 1.019 341 E CA 0.987 57.403 56.400 0.026 0.000 0.819 341 E CB 0.231 29.948 29.700 0.028 0.000 0.739 341 E HN 0.360 nan 8.360 nan 0.000 0.458 342 V N 1.021 120.967 119.914 0.054 0.000 2.307 342 V HA -0.265 3.855 4.120 0.000 0.000 0.245 342 V C 2.474 178.641 176.094 0.123 0.000 1.045 342 V CA 1.825 64.172 62.300 0.078 0.000 1.024 342 V CB -0.923 30.938 31.823 0.062 0.000 0.651 342 V HN 0.299 nan 8.190 nan 0.000 0.449 343 A N -0.221 122.671 122.820 0.120 0.000 1.883 343 A HA -0.207 4.113 4.320 0.000 0.000 0.217 343 A C 2.240 180.011 177.584 0.311 0.000 1.186 343 A CA 2.032 54.203 52.037 0.222 0.000 0.624 343 A CB -0.652 18.462 19.000 0.191 0.000 0.822 343 A HN 0.491 nan 8.150 nan 0.000 0.444 344 L N -1.242 120.083 121.223 0.171 0.000 2.042 344 L HA -0.256 4.084 4.340 0.000 0.000 0.210 344 L C 2.943 179.998 176.870 0.309 0.000 1.076 344 L CA 1.782 56.746 54.840 0.208 0.000 0.749 344 L CB -0.465 41.634 42.059 0.066 0.000 0.893 344 L HN 0.426 nan 8.230 nan 0.000 0.432 345 Q N 0.122 120.052 119.800 0.217 0.000 2.016 345 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 345 Q C 2.082 178.208 176.000 0.209 0.000 0.978 345 Q CA 1.597 57.513 55.803 0.188 0.000 0.833 345 Q CB -0.124 28.688 28.738 0.123 0.000 0.895 345 Q HN 0.330 nan 8.270 nan 0.000 0.427 346 E N -0.775 119.550 120.200 0.208 0.000 2.265 346 E HA -0.184 4.166 4.350 0.000 0.000 0.196 346 E C 1.788 178.532 176.600 0.240 0.000 0.996 346 E CA 0.737 57.243 56.400 0.176 0.000 0.832 346 E CB -0.410 29.381 29.700 0.151 0.000 0.756 346 E HN 0.515 nan 8.360 nan 0.000 0.491 347 Y N 1.733 122.195 120.300 0.270 0.000 2.181 347 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 347 Y C 2.193 178.294 175.900 0.335 0.000 1.146 347 Y CA 1.626 59.961 58.100 0.390 0.000 1.164 347 Y CB 0.102 38.894 38.460 0.553 0.000 0.982 347 Y HN -0.138 nan 8.280 nan 0.000 0.515 348 R N -0.121 120.571 120.500 0.319 0.000 2.090 348 R HA -0.079 4.261 4.340 0.000 0.000 0.228 348 R C 2.693 179.022 176.300 0.049 0.000 1.110 348 R CA 1.742 57.942 56.100 0.167 0.000 0.973 348 R CB -1.408 29.019 30.300 0.211 0.000 0.869 348 R HN 0.564 nan 8.270 nan 0.000 0.440 349 T N -1.757 112.826 114.554 0.049 0.000 2.978 349 T HA 0.018 4.368 4.350 0.000 0.000 0.262 349 T C 1.921 176.571 174.700 -0.083 0.000 1.063 349 T CA 0.889 62.986 62.100 -0.005 0.000 1.140 349 T CB -0.265 68.612 68.868 0.014 0.000 0.886 349 T HN -0.070 nan 8.240 nan 0.000 0.470 350 V N 2.172 121.999 119.914 -0.145 0.000 2.295 350 V HA -0.063 4.057 4.120 0.000 0.000 0.246 350 V C 3.282 179.119 176.094 -0.428 0.000 1.049 350 V CA 1.858 63.944 62.300 -0.355 0.000 1.024 350 V CB -1.461 30.021 31.823 -0.570 0.000 0.648 350 V HN 0.703 nan 8.190 nan 0.000 0.447 351 A N -0.473 122.143 122.820 -0.340 0.000 1.917 351 A HA -0.313 4.007 4.320 0.000 0.000 0.219 351 A C 2.391 179.919 177.584 -0.093 0.000 1.182 351 A CA 2.368 54.317 52.037 -0.148 0.000 0.633 351 A CB -0.606 18.358 19.000 -0.060 0.000 0.819 351 A HN 0.490 nan 8.150 nan 0.000 0.448 352 R N -0.284 120.168 120.500 -0.080 0.000 2.075 352 R HA -0.055 4.285 4.340 0.000 0.000 0.232 352 R C 1.612 177.880 176.300 -0.054 0.000 1.126 352 R CA 1.496 57.570 56.100 -0.043 0.000 0.963 352 R CB -0.141 30.147 30.300 -0.021 0.000 0.858 352 R HN 0.540 nan 8.270 nan 0.000 0.435 353 S N 0.157 115.805 115.700 -0.087 0.000 2.631 353 S HA 0.165 4.635 4.470 0.000 0.000 0.217 353 S C 0.333 174.882 174.600 -0.084 0.000 0.958 353 S CA 0.025 58.179 58.200 -0.076 0.000 0.920 353 S CB 0.103 63.255 63.200 -0.079 0.000 0.776 353 S HN 0.134 nan 8.310 nan 0.000 0.517 354 L N 2.467 123.633 121.223 -0.096 0.000 2.344 354 L HA 0.467 4.808 4.340 0.000 0.000 0.272 354 L C -2.073 174.784 176.870 -0.022 0.000 1.035 354 L CA -2.360 52.435 54.840 -0.075 0.000 0.807 354 L CB 0.742 42.730 42.059 -0.118 0.000 1.237 354 L HN 0.009 nan 8.230 nan 0.000 0.442 355 P HA 0.012 nan 4.420 nan 0.000 0.274 355 P C 0.726 178.046 177.300 0.033 0.000 1.246 355 P CA -0.458 62.663 63.100 0.035 0.000 0.795 355 P CB 0.747 32.482 31.700 0.057 0.000 1.006 356 V N -1.712 118.244 119.914 0.071 0.000 2.594 356 V HA 0.161 4.281 4.120 0.000 0.000 0.253 356 V C 0.583 176.659 176.094 -0.030 0.000 1.069 356 V CA 1.801 64.135 62.300 0.058 0.000 1.082 356 V CB -1.164 30.733 31.823 0.124 0.000 0.680 356 V HN 0.812 nan 8.190 nan 0.000 0.469 357 A N -1.709 121.050 122.820 -0.103 0.000 2.586 357 A HA 0.782 5.102 4.320 0.000 0.000 0.290 357 A C -1.249 176.024 177.584 -0.520 0.000 1.086 357 A CA 0.100 51.890 52.037 -0.410 0.000 0.665 357 A CB 1.747 20.313 19.000 -0.723 0.000 1.279 357 A HN 0.698 nan 8.150 nan 0.000 0.423 358 V N 0.914 120.500 119.914 -0.547 0.000 3.007 358 V HA 0.591 4.711 4.120 0.000 0.000 0.311 358 V C -0.697 175.217 176.094 -0.299 0.000 1.120 358 V CA -0.505 61.629 62.300 -0.277 0.000 0.980 358 V CB 1.982 33.780 31.823 -0.043 0.000 1.033 358 V HN 1.241 nan 8.190 nan 0.000 0.429 359 I N 2.769 123.320 120.570 -0.031 0.000 2.938 359 I HA 0.478 4.648 4.170 0.000 0.000 0.285 359 I C 1.512 177.608 176.117 -0.037 0.000 1.182 359 I CA 0.866 62.186 61.300 0.033 0.000 1.388 359 I CB 0.227 38.301 38.000 0.123 0.000 1.390 359 I HN 0.656 nan 8.210 nan 0.000 0.600 360 A N 4.044 126.820 122.820 -0.074 0.000 1.948 360 A HA -0.080 4.240 4.320 0.000 0.000 0.220 360 A C 2.161 179.752 177.584 0.012 0.000 1.177 360 A CA 2.041 54.031 52.037 -0.079 0.000 0.636 360 A CB -1.369 17.551 19.000 -0.132 0.000 0.815 360 A HN 1.121 nan 8.150 nan 0.000 0.449 361 A N -1.359 121.462 122.820 0.003 0.000 2.239 361 A HA 0.057 4.377 4.320 0.000 0.000 0.209 361 A C 1.341 178.910 177.584 -0.025 0.000 1.171 361 A CA 0.798 52.836 52.037 0.001 0.000 0.768 361 A CB -0.283 18.715 19.000 -0.003 0.000 0.790 361 A HN 0.650 nan 8.150 nan 0.000 0.478 362 Q N 0.177 119.954 119.800 -0.038 0.000 2.182 362 Q HA 0.140 4.480 4.340 0.000 0.000 0.305 362 Q C -0.545 175.380 176.000 -0.125 0.000 0.880 362 Q CA -0.299 55.467 55.803 -0.062 0.000 1.131 362 Q CB 0.107 28.826 28.738 -0.032 0.000 1.237 362 Q HN 0.901 nan 8.270 nan 0.000 0.447 363 N N 0.000 118.587 118.700 -0.189 0.000 1.763 363 N HA 0.000 4.740 4.740 0.000 0.000 0.220 363 N CA 0.000 52.794 53.050 -0.427 0.000 0.885 363 N CB 0.000 38.130 38.487 -0.595 0.000 1.341 363 N HN 0.000 nan 8.380 nan 0.000 0.667