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 3mau_1_B DATA FIRST_RESID 57 DATA SEQUENCE IKPYRDRFPS HARLPRAGLP RAEILAEIAA MGAAESPAWR DGYASGAVYH DATA SEQUENCE GDEHHIAFLN EVYALQSQSN PLHPDLWPST AKFEAEVVAM TAHMLGGDAA DATA SEQUENCE GGTVCGTVTS GGTESLLLAM KTYRDWARAT KGITAPEAVV PVSAHAAFDK DATA SEQUENCE AAQYFGIKLV RTPLDADYRA DVAAMREAIT PNTVVVAGSA PGYPHGVVDP DATA SEQUENCE IPEIAALAAE HGIGCHVDAC LGGFILPWAE RLGYPVPPFD FRLEGVTSVS DATA SEQUENCE ADTHAYGYGA KGTSVILYRR PDLLHYQYFI AADWPGGLYF SPTFAGSRPG DATA SEQUENCE ALSATAWAAM LSLGEEGYLD ATRRILQAAD RLKAGVRAIP SLKILGDPLW DATA SEQUENCE VIAVASDELN IYQVMEEMAG RGWRLNGLHR PPAFHVALTL RHTEPGVVDR DATA SEQUENCE FLADLQDAVA QVRAHPEKAT GMAPVYGMAA AAPPELVRQV LTGFIDLLYE DATA SEQUENCE V 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 57 I HA 0.000 nan 4.170 nan 0.000 0.288 57 I C 0.000 176.073 176.117 -0.074 0.000 1.063 57 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 57 I CB 0.000 37.982 38.000 -0.031 0.000 1.214 58 K N 5.687 126.037 120.400 -0.083 0.000 2.299 58 K HA 0.446 4.766 4.320 0.000 0.000 0.268 58 K C -1.923 174.591 176.600 -0.143 0.000 1.075 58 K CA -1.573 54.654 56.287 -0.099 0.000 0.936 58 K CB 1.653 34.118 32.500 -0.059 0.000 1.228 58 K HN 0.257 nan 8.250 nan 0.000 0.454 59 P HA -0.089 nan 4.420 nan 0.000 0.217 59 P C 0.242 177.324 177.300 -0.363 0.000 1.150 59 P CA 1.151 63.995 63.100 -0.427 0.000 0.832 59 P CB 0.124 31.357 31.700 -0.778 0.000 0.787 60 Y N -1.686 118.648 120.300 0.057 0.000 2.571 60 Y HA 0.329 4.878 4.550 -0.001 0.000 0.275 60 Y C 2.118 178.065 175.900 0.077 0.000 1.179 60 Y CA -0.628 57.534 58.100 0.104 0.000 1.242 60 Y CB -0.615 38.018 38.460 0.288 0.000 1.126 60 Y HN -0.175 nan 8.280 nan 0.000 0.524 61 R N 0.496 121.061 120.500 0.107 0.000 2.120 61 R HA -0.139 4.201 4.340 0.000 0.000 0.234 61 R C 0.920 177.250 176.300 0.050 0.000 1.123 61 R CA 1.721 57.865 56.100 0.074 0.000 0.975 61 R CB 0.150 30.463 30.300 0.023 0.000 0.866 61 R HN 0.324 nan 8.270 nan 0.000 0.446 62 D N -0.912 119.499 120.400 0.019 0.000 2.338 62 D HA -0.058 4.582 4.640 0.000 0.000 0.224 62 D C 1.776 178.040 176.300 -0.061 0.000 0.967 62 D CA 0.461 54.450 54.000 -0.018 0.000 0.896 62 D CB 0.054 40.833 40.800 -0.035 0.000 1.028 62 D HN 0.133 nan 8.370 nan 0.000 0.493 63 R N -0.470 119.957 120.500 -0.122 0.000 2.152 63 R HA -0.081 4.260 4.340 0.000 0.000 0.232 63 R C -0.192 175.780 176.300 -0.547 0.000 1.117 63 R CA 0.918 56.792 56.100 -0.376 0.000 0.981 63 R CB 0.051 30.029 30.300 -0.537 0.000 0.870 63 R HN -0.074 nan 8.270 nan 0.000 0.451 64 F N 0.046 120.031 119.950 0.059 0.000 2.563 64 F HA 0.466 4.993 4.527 -0.001 0.000 0.316 64 F C -2.103 173.701 175.800 0.007 0.000 1.076 64 F CA -3.432 54.586 58.000 0.030 0.000 0.921 64 F CB 1.416 40.430 39.000 0.023 0.000 1.209 64 F HN -0.153 nan 8.300 nan 0.000 0.462 65 P HA 0.129 nan 4.420 nan 0.000 0.265 65 P C -0.801 176.428 177.300 -0.118 0.000 1.193 65 P CA 0.046 63.131 63.100 -0.026 0.000 0.765 65 P CB 0.566 32.209 31.700 -0.095 0.000 0.823 66 S N 1.726 117.331 115.700 -0.158 0.000 2.508 66 S HA 0.321 4.791 4.470 0.000 0.000 0.284 66 S C -0.508 173.933 174.600 -0.266 0.000 1.192 66 S CA -0.474 57.663 58.200 -0.104 0.000 1.070 66 S CB 0.076 63.269 63.200 -0.012 0.000 1.004 66 S HN 0.408 nan 8.310 nan 0.000 0.493 67 H N 0.936 120.025 119.070 0.031 0.000 2.685 67 H HA 0.516 5.072 4.556 0.001 0.000 0.307 67 H C 0.406 175.748 175.328 0.023 0.000 1.017 67 H CA -0.434 55.627 56.048 0.023 0.000 1.237 67 H CB 1.052 30.823 29.762 0.014 0.000 1.409 67 H HN 0.689 nan 8.280 nan 0.000 0.488 68 A N 3.714 126.593 122.820 0.098 0.000 2.390 68 A HA 0.290 4.610 4.320 0.000 0.000 0.232 68 A C 0.668 178.292 177.584 0.066 0.000 1.233 68 A CA -0.003 52.078 52.037 0.073 0.000 0.907 68 A CB 0.231 19.258 19.000 0.044 0.000 0.967 68 A HN 0.563 nan 8.150 nan 0.000 0.512 69 R N -0.812 119.739 120.500 0.084 0.000 2.626 69 R HA 0.448 4.788 4.340 0.000 0.000 0.274 69 R C -1.283 175.067 176.300 0.084 0.000 1.031 69 R CA -0.779 55.360 56.100 0.066 0.000 0.898 69 R CB 1.507 31.835 30.300 0.047 0.000 1.222 69 R HN 0.230 nan 8.270 nan 0.000 0.455 70 L N 4.437 125.693 121.223 0.054 0.000 2.540 70 L HA 0.097 4.438 4.340 0.000 0.000 0.276 70 L C -1.518 175.386 176.870 0.056 0.000 1.212 70 L CA -1.150 53.716 54.840 0.043 0.000 0.893 70 L CB 0.129 42.202 42.059 0.022 0.000 1.138 70 L HN 0.314 nan 8.230 nan 0.000 0.491 71 P HA -0.021 nan 4.420 nan 0.000 0.264 71 P C 0.327 177.651 177.300 0.040 0.000 1.193 71 P CA -0.135 63.008 63.100 0.071 0.000 0.763 71 P CB 0.652 32.396 31.700 0.074 0.000 0.810 72 R N 2.305 122.826 120.500 0.035 0.000 2.103 72 R HA -0.116 4.224 4.340 0.000 0.000 0.242 72 R C 0.547 176.859 176.300 0.019 0.000 1.142 72 R CA 1.630 57.744 56.100 0.024 0.000 0.960 72 R CB -0.157 30.156 30.300 0.021 0.000 0.858 72 R HN 0.677 nan 8.270 nan 0.000 0.439 73 A N -0.558 122.275 122.820 0.021 0.000 2.374 73 A HA 0.591 4.911 4.320 0.000 0.000 0.317 73 A C -0.442 177.151 177.584 0.015 0.000 1.094 73 A CA -0.270 51.776 52.037 0.016 0.000 0.765 73 A CB 1.523 20.532 19.000 0.015 0.000 1.268 73 A HN 0.329 nan 8.150 nan 0.000 0.438 74 G N 0.918 109.723 108.800 0.008 0.000 2.380 74 G HA2 0.460 4.420 3.960 0.000 0.000 0.242 74 G HA3 0.460 4.420 3.960 0.000 0.000 0.242 74 G C 0.058 174.960 174.900 0.003 0.000 1.298 74 G CA -0.324 44.776 45.100 0.001 0.000 0.878 74 G HN 0.705 nan 8.290 nan 0.000 0.542 75 L N 3.071 124.292 121.223 -0.002 0.000 2.436 75 L HA 0.232 4.573 4.340 0.000 0.000 0.265 75 L C -1.697 175.168 176.870 -0.007 0.000 1.168 75 L CA -1.618 53.224 54.840 0.002 0.000 0.815 75 L CB 0.551 42.612 42.059 0.004 0.000 1.109 75 L HN 0.324 nan 8.230 nan 0.000 0.462 76 P HA 0.167 nan 4.420 nan 0.000 0.268 76 P C 0.186 177.478 177.300 -0.014 0.000 1.205 76 P CA -0.263 62.834 63.100 -0.005 0.000 0.771 76 P CB 0.634 32.335 31.700 0.001 0.000 0.858 77 R N 2.120 122.612 120.500 -0.014 0.000 2.081 77 R HA -0.150 4.190 4.340 0.000 0.000 0.235 77 R C 2.067 178.355 176.300 -0.020 0.000 1.131 77 R CA 1.770 57.858 56.100 -0.019 0.000 0.960 77 R CB -0.860 29.432 30.300 -0.013 0.000 0.856 77 R HN 0.550 nan 8.270 nan 0.000 0.436 78 A N 1.253 124.065 122.820 -0.012 0.000 1.940 78 A HA -0.230 4.090 4.320 0.000 0.000 0.219 78 A C 1.896 179.471 177.584 -0.015 0.000 1.176 78 A CA 1.569 53.600 52.037 -0.011 0.000 0.631 78 A CB -0.316 18.682 19.000 -0.003 0.000 0.814 78 A HN 0.350 nan 8.150 nan 0.000 0.446 79 E N -0.507 119.685 120.200 -0.014 0.000 2.051 79 E HA -0.069 4.281 4.350 0.000 0.000 0.189 79 E C 1.958 178.532 176.600 -0.043 0.000 0.979 79 E CA 0.930 57.321 56.400 -0.015 0.000 0.803 79 E CB -0.254 29.446 29.700 0.001 0.000 0.761 79 E HN 0.670 nan 8.360 nan 0.000 0.451 80 I N 1.426 121.964 120.570 -0.053 0.000 2.151 80 I HA -0.332 3.838 4.170 0.000 0.000 0.243 80 I C 2.428 178.483 176.117 -0.104 0.000 1.080 80 I CA 1.186 62.433 61.300 -0.089 0.000 1.339 80 I CB -0.324 37.625 38.000 -0.084 0.000 1.039 80 I HN 0.149 nan 8.210 nan 0.000 0.409 81 L N 0.429 121.608 121.223 -0.073 0.000 2.042 81 L HA -0.231 4.109 4.340 0.000 0.000 0.210 81 L C 2.879 179.702 176.870 -0.077 0.000 1.076 81 L CA 1.461 56.260 54.840 -0.069 0.000 0.749 81 L CB -0.804 41.230 42.059 -0.042 0.000 0.893 81 L HN 0.271 nan 8.230 nan 0.000 0.432 82 A N -0.286 122.497 122.820 -0.062 0.000 1.933 82 A HA -0.261 4.060 4.320 0.000 0.000 0.218 82 A C 2.231 179.759 177.584 -0.093 0.000 1.175 82 A CA 1.849 53.857 52.037 -0.049 0.000 0.628 82 A CB -0.493 18.498 19.000 -0.015 0.000 0.814 82 A HN 0.461 nan 8.150 nan 0.000 0.444 83 E N -0.271 119.824 120.200 -0.175 0.000 2.058 83 E HA -0.175 4.175 4.350 0.000 0.000 0.194 83 E C 1.838 178.161 176.600 -0.461 0.000 0.997 83 E CA 1.439 57.582 56.400 -0.428 0.000 0.801 83 E CB -0.210 29.194 29.700 -0.494 0.000 0.746 83 E HN 0.679 nan 8.360 nan 0.000 0.450 84 I N 0.480 120.872 120.570 -0.295 0.000 2.315 84 I HA -0.216 3.954 4.170 0.000 0.000 0.248 84 I C 2.461 178.486 176.117 -0.154 0.000 1.117 84 I CA 0.836 61.996 61.300 -0.234 0.000 1.404 84 I CB -0.245 37.659 38.000 -0.160 0.000 1.071 84 I HN 0.173 nan 8.210 nan 0.000 0.419 85 A N 0.767 123.523 122.820 -0.107 0.000 1.933 85 A HA -0.140 4.180 4.320 0.000 0.000 0.218 85 A C 2.540 180.103 177.584 -0.035 0.000 1.175 85 A CA 1.728 53.733 52.037 -0.053 0.000 0.628 85 A CB -0.717 18.262 19.000 -0.034 0.000 0.814 85 A HN 0.421 nan 8.150 nan 0.000 0.444 86 A N -0.379 122.417 122.820 -0.040 0.000 1.877 86 A HA -0.138 4.182 4.320 0.000 0.000 0.216 86 A C 2.222 179.820 177.584 0.023 0.000 1.186 86 A CA 1.846 53.901 52.037 0.030 0.000 0.620 86 A CB -0.555 18.529 19.000 0.140 0.000 0.822 86 A HN 0.523 nan 8.150 nan 0.000 0.443 87 M N -0.410 119.135 119.600 -0.091 0.000 2.279 87 M HA -0.080 4.400 4.480 0.000 0.000 0.264 87 M C 2.190 178.503 176.300 0.022 0.000 1.062 87 M CA 1.183 56.417 55.300 -0.110 0.000 1.099 87 M CB -0.434 31.960 32.600 -0.343 0.000 1.394 87 M HN 0.515 nan 8.290 nan 0.000 0.426 88 G N 0.036 108.838 108.800 0.004 0.000 2.404 88 G HA2 -0.122 3.838 3.960 0.000 0.000 0.215 88 G HA3 -0.122 3.838 3.960 0.000 0.000 0.215 88 G C 1.604 176.529 174.900 0.042 0.000 1.174 88 G CA 0.846 45.974 45.100 0.047 0.000 0.780 88 G HN 0.539 nan 8.290 nan 0.000 0.537 89 A N 0.683 123.516 122.820 0.021 0.000 2.066 89 A HA 0.445 4.765 4.320 0.000 0.000 0.218 89 A C 2.627 180.216 177.584 0.007 0.000 1.157 89 A CA 1.860 53.897 52.037 0.000 0.000 0.670 89 A CB -0.364 18.639 19.000 0.004 0.000 0.804 89 A HN 0.642 nan 8.150 nan 0.000 0.453 90 A N -0.121 122.734 122.820 0.059 0.000 1.935 90 A HA 0.009 4.329 4.320 0.000 0.000 0.214 90 A C 1.823 179.446 177.584 0.064 0.000 1.178 90 A CA 1.331 53.420 52.037 0.087 0.000 0.640 90 A CB -0.194 18.930 19.000 0.205 0.000 0.825 90 A HN 0.562 nan 8.150 nan 0.000 0.447 91 E N 0.069 120.324 120.200 0.092 0.000 2.364 91 E HA -0.033 4.317 4.350 0.000 0.000 0.196 91 E C 1.977 178.582 176.600 0.007 0.000 0.990 91 E CA 0.733 57.196 56.400 0.105 0.000 0.886 91 E CB 0.093 29.915 29.700 0.204 0.000 0.866 91 E HN 0.686 nan 8.360 nan 0.000 0.493 92 S N 0.990 116.624 115.700 -0.110 0.000 2.489 92 S HA 0.035 4.505 4.470 0.000 0.000 0.228 92 S C -1.090 172.973 174.600 -0.895 0.000 0.995 92 S CA 0.091 57.934 58.200 -0.594 0.000 0.934 92 S CB -0.873 62.136 63.200 -0.318 0.000 0.771 92 S HN 0.055 nan 8.310 nan 0.000 0.522 93 P HA 0.111 nan 4.420 nan 0.000 0.219 93 P C 1.765 178.899 177.300 -0.277 0.000 1.150 93 P CA 1.523 64.420 63.100 -0.340 0.000 0.814 93 P CB -0.246 31.349 31.700 -0.176 0.000 0.787 94 A N 0.539 123.233 122.820 -0.210 0.000 1.865 94 A HA -0.185 4.135 4.320 0.000 0.000 0.217 94 A C 2.189 179.793 177.584 0.034 0.000 1.191 94 A CA 1.945 53.958 52.037 -0.041 0.000 0.623 94 A CB -1.985 17.022 19.000 0.011 0.000 0.826 94 A HN 0.400 nan 8.150 nan 0.000 0.444 95 W N -0.529 120.787 121.300 0.025 0.000 2.576 95 W HA 0.083 4.743 4.660 -0.000 0.000 0.270 95 W C 1.925 178.411 176.519 -0.054 0.000 1.255 95 W CA 0.593 57.931 57.345 -0.011 0.000 1.314 95 W CB -0.602 28.849 29.460 -0.014 0.000 1.101 95 W HN 0.357 nan 8.180 nan 0.000 0.595 96 R N 1.286 121.496 120.500 -0.483 0.000 2.066 96 R HA -0.135 4.205 4.340 0.000 0.000 0.232 96 R C 1.374 177.554 176.300 -0.200 0.000 1.131 96 R CA 2.113 57.967 56.100 -0.410 0.000 0.955 96 R CB -0.456 29.373 30.300 -0.786 0.000 0.851 96 R HN -0.111 nan 8.270 nan 0.000 0.432 97 D N -1.094 119.174 120.400 -0.219 0.000 2.363 97 D HA 0.068 4.708 4.640 0.000 0.000 0.220 97 D C 0.818 176.903 176.300 -0.359 0.000 0.994 97 D CA 1.188 55.052 54.000 -0.226 0.000 0.890 97 D CB 0.633 41.337 40.800 -0.159 0.000 0.906 97 D HN 0.595 nan 8.370 nan 0.000 0.530 98 G N 0.125 108.753 108.800 -0.286 0.000 2.138 98 G HA2 -0.304 3.656 3.960 0.000 0.000 0.193 98 G HA3 -0.304 3.656 3.960 0.000 0.000 0.193 98 G C 0.582 175.324 174.900 -0.264 0.000 0.998 98 G CA -0.196 44.728 45.100 -0.293 0.000 0.668 98 G HN 0.370 nan 8.290 nan 0.000 0.516 99 Y N 0.625 120.798 120.300 -0.213 0.000 2.544 99 Y HA 0.509 5.059 4.550 0.000 0.000 0.286 99 Y C 1.985 177.952 175.900 0.111 0.000 1.141 99 Y CA 0.766 58.645 58.100 -0.369 0.000 1.299 99 Y CB 0.540 38.713 38.460 -0.478 0.000 1.030 99 Y HN 0.557 nan 8.280 nan 0.000 0.543 100 A N 0.148 123.158 122.820 0.317 0.000 2.290 100 A HA 0.444 4.764 4.320 0.000 0.000 0.310 100 A C -0.004 177.831 177.584 0.418 0.000 1.202 100 A CA -0.558 51.678 52.037 0.331 0.000 0.837 100 A CB 0.523 19.672 19.000 0.249 0.000 1.139 100 A HN 0.081 nan 8.150 nan 0.000 0.509 101 S N 2.772 118.693 115.700 0.368 0.000 2.481 101 S HA 0.502 4.972 4.470 0.000 0.000 0.276 101 S C 1.145 175.871 174.600 0.209 0.000 1.247 101 S CA 0.780 59.170 58.200 0.317 0.000 1.053 101 S CB -0.612 62.769 63.200 0.302 0.000 0.925 101 S HN 2.553 nan 8.310 nan 0.000 0.491 102 G N 4.810 113.681 108.800 0.119 0.000 2.583 102 G HA2 -0.002 3.958 3.960 0.000 0.000 0.292 102 G HA3 -0.002 3.958 3.960 0.000 0.000 0.292 102 G C 0.786 175.486 174.900 -0.332 0.000 1.203 102 G CA 1.115 46.091 45.100 -0.207 0.000 0.987 102 G HN 2.268 nan 8.290 nan 0.000 0.554 103 A N -3.336 119.338 122.820 -0.244 0.000 1.346 103 A HA -0.147 4.173 4.320 0.000 0.000 0.342 103 A C 1.429 178.848 177.584 -0.274 0.000 1.689 103 A CA 3.471 55.413 52.037 -0.158 0.000 1.090 103 A CB -1.783 17.193 19.000 -0.041 0.000 1.472 103 A HN 2.323 nan 8.150 nan 0.000 0.721 104 V N -0.445 119.277 119.914 -0.319 0.000 2.398 104 V HA 0.548 4.668 4.120 0.000 0.000 0.286 104 V C 0.615 176.538 176.094 -0.285 0.000 1.026 104 V CA 0.318 62.432 62.300 -0.310 0.000 0.868 104 V CB 1.289 32.869 31.823 -0.406 0.000 0.982 104 V HN 0.564 nan 8.190 nan 0.000 0.443 105 Y N 1.827 122.099 120.300 -0.046 0.000 2.503 105 Y HA 0.088 4.638 4.550 0.000 0.000 0.277 105 Y C 2.056 178.080 175.900 0.206 0.000 1.102 105 Y CA 0.901 59.019 58.100 0.029 0.000 1.261 105 Y CB 0.298 38.685 38.460 -0.122 0.000 1.096 105 Y HN 0.750 nan 8.280 nan 0.000 0.546 106 H N -1.600 117.595 119.070 0.208 0.000 2.311 106 H HA 0.249 4.805 4.556 0.000 0.000 0.289 106 H C 2.026 177.359 175.328 0.007 0.000 1.022 106 H CA 1.553 57.600 56.048 -0.002 0.000 1.416 106 H CB 0.651 30.303 29.762 -0.184 0.000 1.480 106 H HN 0.246 nan 8.280 nan 0.000 0.609 107 G N 1.080 110.072 108.800 0.320 0.000 2.284 107 G HA2 -0.287 3.674 3.960 0.000 0.000 0.247 107 G HA3 -0.287 3.674 3.960 0.000 0.000 0.247 107 G C 0.234 175.354 174.900 0.368 0.000 1.012 107 G CA 0.685 45.992 45.100 0.345 0.000 0.618 107 G HN 0.625 nan 8.290 nan 0.000 0.521 108 D N 1.484 122.125 120.400 0.400 0.000 2.434 108 D HA 0.374 5.014 4.640 0.000 0.000 0.252 108 D C 1.787 178.203 176.300 0.193 0.000 1.185 108 D CA 0.682 54.849 54.000 0.277 0.000 0.886 108 D CB 0.414 41.419 40.800 0.342 0.000 1.148 108 D HN 0.664 nan 8.370 nan 0.000 0.483 109 E N 2.065 122.308 120.200 0.071 0.000 2.333 109 E HA -0.244 4.106 4.350 0.000 0.000 0.198 109 E C 0.798 177.336 176.600 -0.104 0.000 1.007 109 E CA 1.249 57.629 56.400 -0.032 0.000 0.845 109 E CB -0.202 29.410 29.700 -0.146 0.000 0.766 109 E HN 0.684 nan 8.360 nan 0.000 0.507 110 H N -1.033 118.095 119.070 0.098 0.000 2.431 110 H HA 0.038 4.594 4.556 0.000 0.000 0.295 110 H C 1.795 177.178 175.328 0.093 0.000 1.038 110 H CA 1.229 57.322 56.048 0.075 0.000 1.360 110 H CB 0.026 29.814 29.762 0.044 0.000 1.433 110 H HN 0.301 nan 8.280 nan 0.000 0.536 111 H N 0.361 119.477 119.070 0.076 0.000 2.423 111 H HA -0.042 4.514 4.556 0.000 0.000 0.297 111 H C 1.790 177.140 175.328 0.038 0.000 1.075 111 H CA 1.444 57.474 56.048 -0.030 0.000 1.342 111 H CB -0.067 29.402 29.762 -0.489 0.000 1.395 111 H HN 0.285 nan 8.280 nan 0.000 0.530 112 I N -0.051 120.534 120.570 0.026 0.000 2.277 112 I HA -0.106 4.064 4.170 0.000 0.000 0.243 112 I C 2.662 178.763 176.117 -0.027 0.000 1.094 112 I CA 0.813 62.097 61.300 -0.026 0.000 1.393 112 I CB -0.394 37.640 38.000 0.058 0.000 1.078 112 I HN 0.407 nan 8.210 nan 0.000 0.417 113 A N 0.741 123.583 122.820 0.037 0.000 1.978 113 A HA -0.258 4.062 4.320 0.000 0.000 0.220 113 A C 2.187 179.819 177.584 0.079 0.000 1.170 113 A CA 1.473 53.542 52.037 0.053 0.000 0.636 113 A CB -0.856 18.193 19.000 0.081 0.000 0.810 113 A HN 0.494 nan 8.150 nan 0.000 0.448 114 F N 0.509 120.419 119.950 -0.067 0.000 2.098 114 F HA -0.048 4.480 4.527 0.000 0.000 0.294 114 F C 1.799 177.535 175.800 -0.108 0.000 1.107 114 F CA 1.509 59.458 58.000 -0.084 0.000 1.234 114 F CB -0.488 38.440 39.000 -0.121 0.000 1.002 114 F HN 0.115 nan 8.300 nan 0.000 0.472 115 L N 0.458 121.376 121.223 -0.509 0.000 2.191 115 L HA -0.217 4.124 4.340 0.000 0.000 0.212 115 L C 1.968 178.669 176.870 -0.282 0.000 1.103 115 L CA 0.993 55.497 54.840 -0.560 0.000 0.769 115 L CB -0.860 40.956 42.059 -0.406 0.000 0.908 115 L HN 0.208 nan 8.230 nan 0.000 0.438 116 N N -0.093 118.509 118.700 -0.164 0.000 2.244 116 N HA -0.187 4.553 4.740 0.000 0.000 0.183 116 N C 1.786 177.287 175.510 -0.014 0.000 1.016 116 N CA 0.868 53.883 53.050 -0.058 0.000 0.866 116 N CB -0.079 38.384 38.487 -0.040 0.000 0.980 116 N HN 0.273 nan 8.380 nan 0.000 0.430 117 E N 0.825 120.985 120.200 -0.067 0.000 2.072 117 E HA -0.028 4.322 4.350 0.000 0.000 0.191 117 E C 1.794 178.349 176.600 -0.075 0.000 0.985 117 E CA 0.535 56.913 56.400 -0.037 0.000 0.801 117 E CB -0.202 29.496 29.700 -0.004 0.000 0.750 117 E HN 0.025 nan 8.360 nan 0.000 0.452 118 V N 0.542 120.334 119.914 -0.204 0.000 2.287 118 V HA -0.282 3.838 4.120 0.000 0.000 0.248 118 V C 2.195 178.233 176.094 -0.094 0.000 1.053 118 V CA 2.202 64.384 62.300 -0.197 0.000 1.027 118 V CB -0.838 30.771 31.823 -0.357 0.000 0.646 118 V HN 0.405 nan 8.190 nan 0.000 0.447 119 Y N 1.321 121.531 120.300 -0.151 0.000 2.181 119 Y HA -0.224 4.326 4.550 0.000 0.000 0.288 119 Y C 2.397 178.257 175.900 -0.065 0.000 1.146 119 Y CA 1.666 59.706 58.100 -0.100 0.000 1.164 119 Y CB -0.485 37.917 38.460 -0.095 0.000 0.982 119 Y HN 0.150 nan 8.280 nan 0.000 0.515 120 A N 0.189 123.042 122.820 0.054 0.000 1.933 120 A HA -0.155 4.165 4.320 0.000 0.000 0.218 120 A C 2.153 179.692 177.584 -0.075 0.000 1.175 120 A CA 1.843 53.888 52.037 0.014 0.000 0.628 120 A CB -1.089 17.948 19.000 0.062 0.000 0.814 120 A HN 0.561 nan 8.150 nan 0.000 0.444 121 L N -1.215 119.971 121.223 -0.062 0.000 2.395 121 L HA -0.041 4.299 4.340 0.000 0.000 0.218 121 L C 1.804 178.644 176.870 -0.051 0.000 1.130 121 L CA 0.613 55.435 54.840 -0.030 0.000 0.826 121 L CB -0.071 41.993 42.059 0.010 0.000 0.941 121 L HN 0.362 nan 8.230 nan 0.000 0.451 122 Q N -1.065 118.641 119.800 -0.156 0.000 2.139 122 Q HA 0.103 4.443 4.340 0.000 0.000 0.219 122 Q C 1.927 177.695 176.000 -0.387 0.000 0.805 122 Q CA 0.384 56.077 55.803 -0.183 0.000 1.024 122 Q CB 0.978 29.645 28.738 -0.119 0.000 1.163 122 Q HN 0.482 nan 8.270 nan 0.000 0.485 123 S N 0.382 115.792 115.700 -0.483 0.000 2.387 123 S HA -0.194 4.276 4.470 0.000 0.000 0.230 123 S C 1.629 175.992 174.600 -0.395 0.000 1.035 123 S CA 1.036 58.836 58.200 -0.667 0.000 1.014 123 S CB 0.003 62.957 63.200 -0.411 0.000 0.836 123 S HN 0.209 nan 8.310 nan 0.000 0.466 124 Q N 1.356 120.995 119.800 -0.269 0.000 2.432 124 Q HA 0.262 4.602 4.340 0.000 0.000 0.205 124 Q C 0.975 176.559 176.000 -0.692 0.000 0.945 124 Q CA 0.270 55.934 55.803 -0.231 0.000 0.924 124 Q CB -0.505 28.273 28.738 0.066 0.000 1.016 124 Q HN 0.617 nan 8.270 nan 0.000 0.503 125 S N 2.359 117.519 115.700 -0.900 0.000 2.546 125 S HA 0.024 4.494 4.470 0.000 0.000 0.290 125 S C -0.016 173.974 174.600 -1.017 0.000 1.290 125 S CA -0.236 57.092 58.200 -1.453 0.000 1.069 125 S CB 0.105 62.876 63.200 -0.716 0.000 0.846 125 S HN 0.226 nan 8.310 nan 0.000 0.495 126 N N 4.976 122.982 118.700 -1.157 0.000 2.549 126 N HA 0.425 5.165 4.740 0.000 0.000 0.281 126 N C -2.664 172.759 175.510 -0.144 0.000 1.084 126 N CA -2.111 50.676 53.050 -0.437 0.000 0.862 126 N CB 1.941 40.284 38.487 -0.239 0.000 1.333 126 N HN 0.234 nan 8.380 nan 0.000 0.523 127 P HA 0.061 nan 4.420 nan 0.000 0.247 127 P C 1.325 178.598 177.300 -0.046 0.000 1.225 127 P CA 0.169 63.266 63.100 -0.006 0.000 0.768 127 P CB 0.343 32.035 31.700 -0.014 0.000 1.020 128 L N -0.692 120.435 121.223 -0.160 0.000 2.291 128 L HA -0.053 4.287 4.340 0.000 0.000 0.214 128 L C 0.326 176.934 176.870 -0.436 0.000 1.120 128 L CA 1.061 55.677 54.840 -0.374 0.000 0.799 128 L CB -0.160 41.599 42.059 -0.501 0.000 0.925 128 L HN 0.154 nan 8.230 nan 0.000 0.446 129 H N -0.394 118.755 119.070 0.132 0.000 2.539 129 H HA 0.247 4.803 4.556 0.000 0.000 0.247 129 H C -1.877 173.564 175.328 0.190 0.000 1.363 129 H CA -2.095 54.056 56.048 0.172 0.000 1.371 129 H CB 0.712 30.636 29.762 0.270 0.000 1.438 129 H HN 0.149 nan 8.280 nan 0.000 0.523 130 P HA -0.099 nan 4.420 nan 0.000 0.230 130 P C 1.251 178.602 177.300 0.085 0.000 1.158 130 P CA 0.813 63.995 63.100 0.137 0.000 0.769 130 P CB 0.407 32.170 31.700 0.105 0.000 0.807 131 D N -0.919 119.525 120.400 0.073 0.000 2.305 131 D HA -0.042 4.598 4.640 0.000 0.000 0.206 131 D C 1.718 177.954 176.300 -0.107 0.000 0.974 131 D CA 0.557 54.552 54.000 -0.009 0.000 0.871 131 D CB -0.804 39.994 40.800 -0.002 0.000 0.947 131 D HN 0.200 nan 8.370 nan 0.000 0.516 132 L N -1.221 119.904 121.223 -0.163 0.000 2.202 132 L HA 0.117 4.457 4.340 0.000 0.000 0.205 132 L C 0.736 177.196 176.870 -0.683 0.000 1.083 132 L CA 0.387 54.898 54.840 -0.549 0.000 0.790 132 L CB 0.141 41.620 42.059 -0.966 0.000 0.942 132 L HN 0.039 nan 8.230 nan 0.000 0.452 133 W N 0.997 122.281 121.300 -0.027 0.000 2.165 133 W HA 0.292 4.952 4.660 0.000 0.000 0.288 133 W C -1.856 174.592 176.519 -0.118 0.000 0.900 133 W CA -1.351 55.951 57.345 -0.071 0.000 1.914 133 W CB 0.076 29.503 29.460 -0.055 0.000 2.091 133 W HN -0.011 nan 8.180 nan 0.000 0.399 134 P HA -0.171 nan 4.420 nan 0.000 0.230 134 P C 1.663 178.844 177.300 -0.199 0.000 1.158 134 P CA 1.423 64.479 63.100 -0.073 0.000 0.769 134 P CB 0.109 31.758 31.700 -0.085 0.000 0.807 135 S N -0.953 114.599 115.700 -0.247 0.000 2.383 135 S HA -0.105 4.365 4.470 0.000 0.000 0.227 135 S C 1.979 175.931 174.600 -1.079 0.000 1.026 135 S CA 1.652 59.486 58.200 -0.610 0.000 0.981 135 S CB -1.795 61.153 63.200 -0.420 0.000 0.818 135 S HN 0.089 nan 8.310 nan 0.000 0.472 136 T N 2.484 116.740 114.554 -0.495 0.000 2.812 136 T HA 0.230 4.580 4.350 0.000 0.000 0.264 136 T C 2.226 176.797 174.700 -0.215 0.000 1.042 136 T CA 1.115 63.035 62.100 -0.301 0.000 1.140 136 T CB -0.737 68.105 68.868 -0.043 0.000 0.870 136 T HN 0.595 nan 8.240 nan 0.000 0.445 137 A N 1.761 124.491 122.820 -0.150 0.000 1.978 137 A HA -0.144 4.176 4.320 0.000 0.000 0.220 137 A C 2.220 179.732 177.584 -0.120 0.000 1.170 137 A CA 1.733 53.721 52.037 -0.081 0.000 0.636 137 A CB -0.494 18.483 19.000 -0.038 0.000 0.810 137 A HN 0.425 nan 8.150 nan 0.000 0.448 138 K N -0.752 119.483 120.400 -0.275 0.000 2.001 138 K HA -0.111 4.209 4.320 0.000 0.000 0.208 138 K C 1.799 178.288 176.600 -0.185 0.000 1.048 138 K CA 1.527 57.658 56.287 -0.260 0.000 0.932 138 K CB -0.395 31.859 32.500 -0.410 0.000 0.715 138 K HN 0.520 nan 8.250 nan 0.000 0.437 139 F N 1.564 121.302 119.950 -0.352 0.000 2.065 139 F HA -0.245 4.282 4.527 0.000 0.000 0.298 139 F C 2.456 178.236 175.800 -0.035 0.000 1.112 139 F CA 1.278 58.989 58.000 -0.482 0.000 1.212 139 F CB -0.251 38.453 39.000 -0.494 0.000 0.975 139 F HN 0.221 nan 8.300 nan 0.000 0.476 140 E N 0.412 120.714 120.200 0.170 0.000 2.085 140 E HA -0.233 4.117 4.350 0.000 0.000 0.194 140 E C 2.361 179.059 176.600 0.163 0.000 0.994 140 E CA 0.981 57.479 56.400 0.163 0.000 0.801 140 E CB -0.303 29.462 29.700 0.108 0.000 0.743 140 E HN 0.405 nan 8.360 nan 0.000 0.453 141 A N 1.113 124.006 122.820 0.122 0.000 1.933 141 A HA -0.239 4.081 4.320 0.000 0.000 0.218 141 A C 1.869 179.556 177.584 0.173 0.000 1.175 141 A CA 1.541 53.651 52.037 0.121 0.000 0.628 141 A CB -0.305 18.740 19.000 0.076 0.000 0.814 141 A HN 0.173 nan 8.150 nan 0.000 0.444 142 E N -0.764 119.585 120.200 0.250 0.000 2.170 142 E HA -0.015 4.335 4.350 0.000 0.000 0.191 142 E C 1.911 178.724 176.600 0.355 0.000 0.981 142 E CA 0.692 57.292 56.400 0.335 0.000 0.830 142 E CB -0.040 29.971 29.700 0.519 0.000 0.775 142 E HN 0.365 nan 8.360 nan 0.000 0.470 143 V N 0.860 121.012 119.914 0.397 0.000 2.343 143 V HA -0.228 3.892 4.120 0.000 0.000 0.247 143 V C 2.261 178.503 176.094 0.246 0.000 1.051 143 V CA 1.289 63.790 62.300 0.334 0.000 1.036 143 V CB -0.241 31.774 31.823 0.321 0.000 0.654 143 V HN 0.144 nan 8.190 nan 0.000 0.451 144 V N 0.125 120.163 119.914 0.206 0.000 2.407 144 V HA -0.242 3.879 4.120 0.000 0.000 0.248 144 V C 2.585 178.760 176.094 0.134 0.000 1.055 144 V CA 2.023 64.418 62.300 0.158 0.000 1.049 144 V CB -0.922 30.985 31.823 0.140 0.000 0.662 144 V HN 0.567 nan 8.190 nan 0.000 0.455 145 A N -0.853 122.053 122.820 0.144 0.000 1.874 145 A HA -0.115 4.205 4.320 0.000 0.000 0.214 145 A C 2.218 179.881 177.584 0.132 0.000 1.189 145 A CA 1.634 53.740 52.037 0.116 0.000 0.615 145 A CB -0.400 18.667 19.000 0.112 0.000 0.830 145 A HN 0.442 nan 8.150 nan 0.000 0.443 146 M N -0.462 119.238 119.600 0.166 0.000 2.159 146 M HA -0.128 4.352 4.480 0.000 0.000 0.263 146 M C 2.089 178.481 176.300 0.152 0.000 1.063 146 M CA 1.884 57.294 55.300 0.183 0.000 1.110 146 M CB -0.554 32.167 32.600 0.202 0.000 1.374 146 M HN 0.435 nan 8.290 nan 0.000 0.411 147 T N 0.507 115.137 114.554 0.128 0.000 2.857 147 T HA 0.002 4.353 4.350 0.000 0.000 0.266 147 T C 1.914 176.609 174.700 -0.008 0.000 1.048 147 T CA 1.279 63.398 62.100 0.032 0.000 1.139 147 T CB -0.246 68.694 68.868 0.120 0.000 0.874 147 T HN 0.470 nan 8.240 nan 0.000 0.455 148 A N 1.598 124.443 122.820 0.042 0.000 1.865 148 A HA -0.204 4.116 4.320 0.000 0.000 0.217 148 A C 2.018 179.598 177.584 -0.006 0.000 1.191 148 A CA 2.363 54.402 52.037 0.003 0.000 0.623 148 A CB -1.142 17.847 19.000 -0.018 0.000 0.826 148 A HN 0.652 nan 8.150 nan 0.000 0.444 149 H N -0.596 118.443 119.070 -0.052 0.000 2.289 149 H HA -0.182 4.374 4.556 0.000 0.000 0.296 149 H C 1.966 177.239 175.328 -0.092 0.000 1.091 149 H CA 2.406 58.421 56.048 -0.055 0.000 1.274 149 H CB -0.377 29.377 29.762 -0.014 0.000 1.364 149 H HN 0.414 nan 8.280 nan 0.000 0.490 150 M N -0.271 119.170 119.600 -0.266 0.000 2.195 150 M HA -0.118 4.362 4.480 0.000 0.000 0.260 150 M C 0.566 176.599 176.300 -0.444 0.000 1.066 150 M CA 1.581 56.623 55.300 -0.429 0.000 1.089 150 M CB 0.088 32.465 32.600 -0.372 0.000 1.377 150 M HN 0.330 nan 8.290 nan 0.000 0.411 151 L N 0.324 121.371 121.223 -0.293 0.000 2.978 151 L HA 0.319 4.659 4.340 0.000 0.000 0.239 151 L C 0.761 177.539 176.870 -0.154 0.000 1.293 151 L CA -0.121 54.562 54.840 -0.263 0.000 1.085 151 L CB -0.265 41.711 42.059 -0.138 0.000 1.432 151 L HN 0.547 nan 8.230 nan 0.000 0.512 152 G N 0.124 108.793 108.800 -0.220 0.000 2.272 152 G HA2 -0.269 3.691 3.960 0.000 0.000 0.280 152 G HA3 -0.269 3.691 3.960 0.000 0.000 0.280 152 G C 0.870 175.739 174.900 -0.052 0.000 1.067 152 G CA 0.241 45.256 45.100 -0.142 0.000 0.902 152 G HN 0.594 nan 8.290 nan 0.000 0.500 153 G N -0.661 108.084 108.800 -0.092 0.000 2.572 153 G HA2 0.162 4.122 3.960 0.000 0.000 0.216 153 G HA3 0.162 4.122 3.960 0.000 0.000 0.216 153 G C 1.076 175.909 174.900 -0.112 0.000 1.133 153 G CA 1.423 46.417 45.100 -0.176 0.000 0.791 153 G HN 0.548 nan 8.290 nan 0.000 0.538 154 D N 1.155 121.538 120.400 -0.029 0.000 2.162 154 D HA 0.114 4.754 4.640 0.000 0.000 0.205 154 D C 2.458 178.744 176.300 -0.023 0.000 0.964 154 D CA 0.859 54.857 54.000 -0.003 0.000 0.847 154 D CB -0.212 40.625 40.800 0.061 0.000 0.988 154 D HN 0.237 nan 8.370 nan 0.000 0.480 155 A N 0.237 123.041 122.820 -0.028 0.000 2.276 155 A HA 0.275 4.595 4.320 0.000 0.000 0.205 155 A C 1.717 179.290 177.584 -0.020 0.000 1.234 155 A CA 1.167 53.190 52.037 -0.023 0.000 0.797 155 A CB -0.572 18.410 19.000 -0.030 0.000 0.769 155 A HN 0.247 nan 8.150 nan 0.000 0.491 156 A N -2.780 120.014 122.820 -0.042 0.000 2.508 156 A HA 0.500 4.820 4.320 0.000 0.000 0.250 156 A C 1.493 179.044 177.584 -0.054 0.000 1.208 156 A CA 0.921 52.929 52.037 -0.048 0.000 0.960 156 A CB -0.048 18.884 19.000 -0.112 0.000 1.099 156 A HN 1.706 nan 8.150 nan 0.000 0.542 157 G N -1.758 107.014 108.800 -0.046 0.000 2.201 157 G HA2 0.206 4.166 3.960 0.000 0.000 0.212 157 G HA3 0.206 4.166 3.960 0.000 0.000 0.212 157 G C 1.454 176.327 174.900 -0.044 0.000 0.994 157 G CA 0.656 45.734 45.100 -0.037 0.000 0.644 157 G HN 2.069 nan 8.290 nan 0.000 0.508 158 G N -0.876 107.885 108.800 -0.066 0.000 2.137 158 G HA2 -0.005 3.955 3.960 0.000 0.000 0.237 158 G HA3 -0.005 3.955 3.960 0.000 0.000 0.237 158 G C 1.030 175.887 174.900 -0.071 0.000 1.002 158 G CA 1.715 46.777 45.100 -0.063 0.000 0.702 158 G HN 2.073 nan 8.290 nan 0.000 0.515 159 T N -2.267 112.230 114.554 -0.094 0.000 3.086 159 T HA 0.460 4.810 4.350 0.000 0.000 0.250 159 T C 1.037 175.657 174.700 -0.133 0.000 1.074 159 T CA 0.342 62.386 62.100 -0.092 0.000 0.988 159 T CB 1.013 69.834 68.868 -0.079 0.000 0.988 159 T HN 0.534 nan 8.240 nan 0.000 0.530 160 V N 3.302 123.092 119.914 -0.207 0.000 2.529 160 V HA 0.311 4.431 4.120 0.000 0.000 0.292 160 V C 0.851 176.851 176.094 -0.157 0.000 1.028 160 V CA -0.682 61.434 62.300 -0.308 0.000 1.074 160 V CB -0.766 30.705 31.823 -0.587 0.000 0.958 160 V HN 0.870 nan 8.190 nan 0.000 0.481 161 C N 3.198 122.446 119.300 -0.086 0.000 3.171 161 C HA 1.078 5.538 4.460 0.000 0.000 0.308 161 C C 0.196 175.243 174.990 0.096 0.000 1.334 161 C CA -0.064 58.961 59.018 0.012 0.000 1.473 161 C CB 1.171 28.923 27.740 0.020 0.000 1.866 161 C HN 1.122 nan 8.230 nan 0.000 0.465 162 G N 0.069 108.950 108.800 0.135 0.000 2.650 162 G HA2 0.909 4.869 3.960 0.000 0.000 0.310 162 G HA3 0.909 4.869 3.960 0.000 0.000 0.310 162 G C -0.949 174.070 174.900 0.199 0.000 1.270 162 G CA 0.241 45.454 45.100 0.189 0.000 0.810 162 G HN 1.814 nan 8.290 nan 0.000 0.493 163 T N -3.003 111.666 114.554 0.191 0.000 2.864 163 T HA 0.648 4.999 4.350 0.000 0.000 0.299 163 T C -1.004 173.776 174.700 0.134 0.000 1.166 163 T CA -0.620 61.589 62.100 0.182 0.000 1.007 163 T CB 1.606 70.613 68.868 0.232 0.000 1.219 163 T HN 0.813 nan 8.240 nan 0.000 0.506 164 V N 2.950 122.937 119.914 0.120 0.000 2.461 164 V HA 0.574 4.694 4.120 0.000 0.000 0.275 164 V C 1.163 177.294 176.094 0.063 0.000 1.047 164 V CA -0.045 62.309 62.300 0.090 0.000 0.955 164 V CB 0.748 32.630 31.823 0.098 0.000 0.988 164 V HN 1.279 nan 8.190 nan 0.000 0.471 165 T N 0.889 115.455 114.554 0.020 0.000 2.844 165 T HA 0.334 4.684 4.350 0.000 0.000 0.274 165 T C 1.054 175.726 174.700 -0.047 0.000 0.991 165 T CA 0.115 62.206 62.100 -0.014 0.000 0.983 165 T CB 1.625 70.460 68.868 -0.055 0.000 1.310 165 T HN 0.635 nan 8.240 nan 0.000 0.596 166 S N -1.381 114.281 115.700 -0.063 0.000 2.548 166 S HA 0.551 5.021 4.470 0.000 0.000 0.215 166 S C 0.958 175.500 174.600 -0.097 0.000 0.976 166 S CA 0.134 58.303 58.200 -0.052 0.000 0.908 166 S CB -0.606 62.584 63.200 -0.017 0.000 0.781 166 S HN 1.619 nan 8.310 nan 0.000 0.519 167 G N -0.821 107.876 108.800 -0.172 0.000 2.316 167 G HA2 0.431 4.391 3.960 0.000 0.000 0.296 167 G HA3 0.431 4.391 3.960 0.000 0.000 0.296 167 G C 0.455 175.226 174.900 -0.215 0.000 1.399 167 G CA -0.197 44.753 45.100 -0.250 0.000 0.833 167 G HN 0.347 nan 8.290 nan 0.000 0.565 168 G N -0.578 108.102 108.800 -0.200 0.000 2.476 168 G HA2 -0.112 3.848 3.960 0.000 0.000 0.218 168 G HA3 -0.112 3.848 3.960 0.000 0.000 0.218 168 G C 1.794 176.578 174.900 -0.194 0.000 1.164 168 G CA 2.638 47.636 45.100 -0.170 0.000 0.768 168 G HN 0.976 nan 8.290 nan 0.000 0.560 169 T N 0.193 114.638 114.554 -0.183 0.000 2.684 169 T HA -0.125 4.225 4.350 0.000 0.000 0.267 169 T C 2.108 176.676 174.700 -0.220 0.000 1.036 169 T CA 1.595 63.584 62.100 -0.185 0.000 1.148 169 T CB -0.210 68.592 68.868 -0.110 0.000 0.863 169 T HN 0.527 nan 8.240 nan 0.000 0.436 170 E N 0.494 120.555 120.200 -0.232 0.000 2.051 170 E HA -0.136 4.214 4.350 0.000 0.000 0.192 170 E C 2.435 178.850 176.600 -0.308 0.000 0.991 170 E CA 1.210 57.393 56.400 -0.362 0.000 0.799 170 E CB -0.056 29.440 29.700 -0.340 0.000 0.748 170 E HN 0.361 nan 8.360 nan 0.000 0.449 171 S N 0.968 116.543 115.700 -0.209 0.000 2.359 171 S HA -0.215 4.255 4.470 0.000 0.000 0.222 171 S C 2.012 176.492 174.600 -0.201 0.000 1.038 171 S CA 1.356 59.463 58.200 -0.155 0.000 1.051 171 S CB -0.437 62.702 63.200 -0.101 0.000 0.944 171 S HN 0.270 nan 8.310 nan 0.000 0.433 172 L N 1.136 122.202 121.223 -0.262 0.000 2.012 172 L HA -0.165 4.175 4.340 0.000 0.000 0.210 172 L C 2.405 179.104 176.870 -0.285 0.000 1.073 172 L CA 1.214 55.808 54.840 -0.409 0.000 0.748 172 L CB -0.726 40.987 42.059 -0.577 0.000 0.891 172 L HN 0.308 nan 8.230 nan 0.000 0.431 173 L N -0.600 120.515 121.223 -0.180 0.000 1.989 173 L HA -0.272 4.068 4.340 0.000 0.000 0.211 173 L C 2.626 179.534 176.870 0.065 0.000 1.071 173 L CA 1.455 56.345 54.840 0.083 0.000 0.749 173 L CB -0.679 41.451 42.059 0.119 0.000 0.890 173 L HN 0.287 nan 8.230 nan 0.000 0.431 174 L N -0.135 121.050 121.223 -0.064 0.000 2.013 174 L HA -0.276 4.065 4.340 0.000 0.000 0.212 174 L C 2.925 179.798 176.870 0.006 0.000 1.073 174 L CA 1.511 56.373 54.840 0.037 0.000 0.753 174 L CB -0.753 41.326 42.059 0.034 0.000 0.890 174 L HN 0.286 nan 8.230 nan 0.000 0.432 175 A N -0.371 122.417 122.820 -0.054 0.000 1.865 175 A HA -0.266 4.054 4.320 0.000 0.000 0.217 175 A C 2.303 179.889 177.584 0.003 0.000 1.191 175 A CA 2.047 54.043 52.037 -0.068 0.000 0.623 175 A CB -0.504 18.333 19.000 -0.272 0.000 0.826 175 A HN 0.324 nan 8.150 nan 0.000 0.444 176 M N -0.342 119.285 119.600 0.046 0.000 2.082 176 M HA -0.191 4.290 4.480 0.000 0.000 0.258 176 M C 2.133 178.438 176.300 0.009 0.000 1.069 176 M CA 2.157 57.550 55.300 0.155 0.000 1.102 176 M CB -1.253 31.477 32.600 0.216 0.000 1.336 176 M HN 0.571 nan 8.290 nan 0.000 0.404 177 K N -0.306 119.922 120.400 -0.287 0.000 2.097 177 K HA -0.132 4.188 4.320 0.000 0.000 0.206 177 K C 1.889 178.405 176.600 -0.139 0.000 1.049 177 K CA 1.730 57.745 56.287 -0.453 0.000 0.933 177 K CB 0.037 32.095 32.500 -0.737 0.000 0.717 177 K HN 0.269 nan 8.250 nan 0.000 0.442 178 T N 0.258 114.754 114.554 -0.096 0.000 2.674 178 T HA -0.156 4.194 4.350 0.000 0.000 0.265 178 T C 1.609 176.265 174.700 -0.074 0.000 1.039 178 T CA 1.665 63.700 62.100 -0.107 0.000 1.150 178 T CB -0.475 68.257 68.868 -0.226 0.000 0.864 178 T HN 0.323 nan 8.240 nan 0.000 0.427 179 Y N 1.080 121.435 120.300 0.092 0.000 2.207 179 Y HA -0.120 4.430 4.550 0.000 0.000 0.287 179 Y C 2.817 178.830 175.900 0.187 0.000 1.156 179 Y CA 1.083 59.285 58.100 0.169 0.000 1.182 179 Y CB -0.157 38.395 38.460 0.153 0.000 0.979 179 Y HN 0.043 nan 8.280 nan 0.000 0.521 180 R N 0.625 121.263 120.500 0.230 0.000 2.081 180 R HA -0.183 4.157 4.340 0.000 0.000 0.235 180 R C 1.317 177.657 176.300 0.066 0.000 1.131 180 R CA 2.139 58.323 56.100 0.141 0.000 0.960 180 R CB -0.244 30.118 30.300 0.104 0.000 0.856 180 R HN 0.257 nan 8.270 nan 0.000 0.436 181 D N -0.706 119.709 120.400 0.024 0.000 2.183 181 D HA -0.152 4.488 4.640 0.000 0.000 0.203 181 D C 1.365 177.505 176.300 -0.266 0.000 0.969 181 D CA 0.877 54.857 54.000 -0.033 0.000 0.842 181 D CB -0.349 40.489 40.800 0.064 0.000 0.957 181 D HN 0.382 nan 8.370 nan 0.000 0.484 182 W N 2.059 122.985 121.300 -0.623 0.000 2.408 182 W HA -0.036 4.624 4.660 0.000 0.000 0.311 182 W C 2.306 178.608 176.519 -0.362 0.000 1.190 182 W CA 2.076 58.883 57.345 -0.897 0.000 1.321 182 W CB -0.462 28.635 29.460 -0.605 0.000 1.143 182 W HN -0.069 nan 8.180 nan 0.000 0.501 183 A N 1.178 123.866 122.820 -0.220 0.000 1.940 183 A HA -0.249 4.071 4.320 0.000 0.000 0.219 183 A C 2.160 179.558 177.584 -0.310 0.000 1.176 183 A CA 2.164 53.970 52.037 -0.386 0.000 0.631 183 A CB -1.058 17.909 19.000 -0.055 0.000 0.814 183 A HN 0.516 nan 8.150 nan 0.000 0.446 184 R N -0.489 119.900 120.500 -0.185 0.000 2.075 184 R HA -0.006 4.334 4.340 0.000 0.000 0.232 184 R C 2.242 178.458 176.300 -0.139 0.000 1.126 184 R CA 1.453 57.481 56.100 -0.120 0.000 0.963 184 R CB -0.427 29.844 30.300 -0.047 0.000 0.858 184 R HN 0.386 nan 8.270 nan 0.000 0.435 185 A N 0.297 123.013 122.820 -0.174 0.000 1.872 185 A HA -0.129 4.191 4.320 0.000 0.000 0.214 185 A C 2.274 179.769 177.584 -0.148 0.000 1.187 185 A CA 1.930 53.908 52.037 -0.098 0.000 0.614 185 A CB -0.822 18.192 19.000 0.023 0.000 0.826 185 A HN 0.656 nan 8.150 nan 0.000 0.442 186 T N -2.468 111.890 114.554 -0.326 0.000 2.866 186 T HA 0.064 4.414 4.350 0.000 0.000 0.250 186 T C 1.621 176.144 174.700 -0.296 0.000 1.033 186 T CA 1.256 63.163 62.100 -0.321 0.000 1.145 186 T CB -0.234 68.335 68.868 -0.499 0.000 0.866 186 T HN 0.355 nan 8.240 nan 0.000 0.434 187 K N 0.854 121.013 120.400 -0.401 0.000 2.404 187 K HA 0.399 4.719 4.320 0.000 0.000 0.194 187 K C 1.271 177.768 176.600 -0.172 0.000 1.023 187 K CA 0.287 56.409 56.287 -0.274 0.000 1.094 187 K CB 0.170 32.474 32.500 -0.327 0.000 0.841 187 K HN 0.558 nan 8.250 nan 0.000 0.523 188 G N 2.262 110.968 108.800 -0.157 0.000 2.203 188 G HA2 -0.273 3.687 3.960 0.000 0.000 0.263 188 G HA3 -0.273 3.687 3.960 0.000 0.000 0.263 188 G C 0.066 174.924 174.900 -0.072 0.000 1.012 188 G CA 0.010 45.053 45.100 -0.094 0.000 0.749 188 G HN 0.325 nan 8.290 nan 0.000 0.512 189 I N 1.744 122.262 120.570 -0.087 0.000 2.347 189 I HA 0.219 4.389 4.170 0.000 0.000 0.294 189 I C 1.680 177.784 176.117 -0.022 0.000 1.090 189 I CA 0.511 61.782 61.300 -0.049 0.000 1.314 189 I CB 0.819 38.789 38.000 -0.050 0.000 1.423 189 I HN 0.245 nan 8.210 nan 0.000 0.503 190 T N 1.427 115.978 114.554 -0.006 0.000 3.069 190 T HA 0.353 4.703 4.350 0.000 0.000 0.252 190 T C 0.623 175.338 174.700 0.025 0.000 1.053 190 T CA -0.055 62.051 62.100 0.010 0.000 0.964 190 T CB 0.362 69.235 68.868 0.008 0.000 1.005 190 T HN 0.580 nan 8.240 nan 0.000 0.532 191 A N 2.354 125.189 122.820 0.025 0.000 3.216 191 A HA 0.688 5.008 4.320 0.000 0.000 0.321 191 A C -3.065 174.544 177.584 0.041 0.000 1.042 191 A CA -1.410 50.649 52.037 0.036 0.000 0.838 191 A CB 0.539 19.556 19.000 0.029 0.000 1.136 191 A HN 0.262 nan 8.150 nan 0.000 0.483 192 P HA 0.360 nan 4.420 nan 0.000 0.271 192 P C -0.292 177.048 177.300 0.066 0.000 1.218 192 P CA 0.200 63.338 63.100 0.063 0.000 0.780 192 P CB 0.806 32.560 31.700 0.090 0.000 0.901 193 E N 0.338 120.572 120.200 0.056 0.000 2.312 193 E HA 0.724 5.074 4.350 0.000 0.000 0.267 193 E C -1.078 175.549 176.600 0.045 0.000 0.894 193 E CA -1.150 55.278 56.400 0.046 0.000 0.773 193 E CB 2.392 32.105 29.700 0.023 0.000 1.241 193 E HN 0.408 nan 8.360 nan 0.000 0.432 194 A N 1.409 124.252 122.820 0.038 0.000 2.414 194 A HA 0.640 4.960 4.320 0.000 0.000 0.306 194 A C -1.139 176.425 177.584 -0.033 0.000 1.054 194 A CA -0.627 51.418 52.037 0.014 0.000 0.724 194 A CB 1.492 20.530 19.000 0.063 0.000 1.267 194 A HN 0.299 nan 8.150 nan 0.000 0.418 195 V N 2.737 122.604 119.914 -0.078 0.000 2.376 195 V HA 0.602 4.722 4.120 0.000 0.000 0.287 195 V C -0.165 175.837 176.094 -0.153 0.000 1.015 195 V CA -0.351 61.889 62.300 -0.099 0.000 0.834 195 V CB 1.017 32.786 31.823 -0.091 0.000 1.001 195 V HN 1.249 nan 8.190 nan 0.000 0.428 196 V N 3.730 123.534 119.914 -0.183 0.000 3.102 196 V HA 0.826 4.946 4.120 0.000 0.000 0.312 196 V C -2.926 173.077 176.094 -0.151 0.000 1.135 196 V CA -2.868 59.281 62.300 -0.252 0.000 1.022 196 V CB 2.505 34.008 31.823 -0.534 0.000 1.056 196 V HN 0.575 nan 8.190 nan 0.000 0.436 197 P HA 0.190 nan 4.420 nan 0.000 0.272 197 P C 0.678 177.962 177.300 -0.026 0.000 1.240 197 P CA -0.005 63.067 63.100 -0.048 0.000 0.791 197 P CB 0.934 32.624 31.700 -0.016 0.000 0.978 198 V N 1.181 121.104 119.914 0.016 0.000 3.305 198 V HA -0.132 3.988 4.120 0.000 0.000 0.269 198 V C 1.625 177.759 176.094 0.068 0.000 1.157 198 V CA 2.396 64.720 62.300 0.041 0.000 1.157 198 V CB -1.171 30.687 31.823 0.059 0.000 0.772 198 V HN 0.683 nan 8.190 nan 0.000 0.498 199 S N 0.091 115.837 115.700 0.076 0.000 2.503 199 S HA 0.343 4.813 4.470 0.000 0.000 0.217 199 S C 1.170 175.828 174.600 0.097 0.000 0.999 199 S CA 0.409 58.660 58.200 0.086 0.000 0.914 199 S CB -0.123 63.148 63.200 0.118 0.000 0.782 199 S HN 0.727 nan 8.310 nan 0.000 0.520 200 A N 2.986 125.854 122.820 0.080 0.000 2.555 200 A HA 0.100 4.420 4.320 0.000 0.000 0.233 200 A C 0.475 178.234 177.584 0.290 0.000 1.060 200 A CA 0.009 52.139 52.037 0.156 0.000 0.759 200 A CB -0.465 18.475 19.000 -0.099 0.000 0.995 200 A HN 0.629 nan 8.150 nan 0.000 0.506 201 H N 1.413 120.698 119.070 0.357 0.000 2.948 201 H HA 0.141 4.697 4.556 0.000 0.000 0.351 201 H C 1.460 176.914 175.328 0.210 0.000 1.079 201 H CA 0.695 56.877 56.048 0.225 0.000 1.407 201 H CB 0.853 30.688 29.762 0.120 0.000 1.373 201 H HN 0.719 nan 8.280 nan 0.000 0.605 202 A N 4.434 126.983 122.820 -0.451 0.000 2.186 202 A HA -0.116 4.204 4.320 0.000 0.000 0.219 202 A C 2.358 179.921 177.584 -0.035 0.000 1.159 202 A CA 1.297 53.209 52.037 -0.207 0.000 0.680 202 A CB -0.650 18.167 19.000 -0.305 0.000 0.787 202 A HN 0.797 nan 8.150 nan 0.000 0.467 203 A N -1.223 121.686 122.820 0.149 0.000 2.070 203 A HA 0.011 4.331 4.320 0.000 0.000 0.220 203 A C 1.810 179.340 177.584 -0.090 0.000 1.159 203 A CA 1.158 53.223 52.037 0.047 0.000 0.656 203 A CB -0.689 18.336 19.000 0.042 0.000 0.800 203 A HN 0.522 nan 8.150 nan 0.000 0.453 204 F N 0.206 120.185 119.950 0.048 0.000 2.146 204 F HA -0.145 4.383 4.527 0.000 0.000 0.298 204 F C 2.171 177.971 175.800 0.000 0.000 1.096 204 F CA 1.451 59.470 58.000 0.032 0.000 1.275 204 F CB -0.054 38.977 39.000 0.051 0.000 1.008 204 F HN 0.206 nan 8.300 nan 0.000 0.480 205 D N 0.219 120.713 120.400 0.157 0.000 2.117 205 D HA -0.189 4.451 4.640 0.000 0.000 0.197 205 D C 2.139 178.423 176.300 -0.026 0.000 0.987 205 D CA 1.066 55.107 54.000 0.067 0.000 0.829 205 D CB -0.318 40.508 40.800 0.043 0.000 0.961 205 D HN 0.230 nan 8.370 nan 0.000 0.460 206 K N 0.679 121.004 120.400 -0.126 0.000 2.032 206 K HA -0.142 4.178 4.320 0.000 0.000 0.209 206 K C 2.030 178.268 176.600 -0.603 0.000 1.048 206 K CA 1.341 57.388 56.287 -0.400 0.000 0.927 206 K CB -0.017 32.215 32.500 -0.447 0.000 0.712 206 K HN -0.000 nan 8.250 nan 0.000 0.441 207 A N 0.858 123.507 122.820 -0.287 0.000 1.930 207 A HA -0.084 4.236 4.320 0.000 0.000 0.217 207 A C 2.272 179.911 177.584 0.091 0.000 1.175 207 A CA 1.741 53.749 52.037 -0.048 0.000 0.627 207 A CB -0.689 18.460 19.000 0.249 0.000 0.815 207 A HN 0.471 nan 8.150 nan 0.000 0.443 208 A N -0.513 122.365 122.820 0.096 0.000 1.865 208 A HA -0.261 4.059 4.320 0.000 0.000 0.217 208 A C 2.142 179.782 177.584 0.094 0.000 1.191 208 A CA 1.872 53.985 52.037 0.127 0.000 0.623 208 A CB -0.672 18.392 19.000 0.108 0.000 0.826 208 A HN 0.634 nan 8.150 nan 0.000 0.444 209 Q N -1.754 118.078 119.800 0.052 0.000 2.050 209 Q HA -0.174 4.167 4.340 0.000 0.000 0.202 209 Q C 2.072 178.158 176.000 0.144 0.000 0.980 209 Q CA 1.755 57.620 55.803 0.102 0.000 0.840 209 Q CB -0.328 28.488 28.738 0.130 0.000 0.898 209 Q HN 0.784 nan 8.270 nan 0.000 0.424 210 Y N -0.707 119.437 120.300 -0.260 0.000 2.114 210 Y HA -0.165 4.385 4.550 0.000 0.000 0.284 210 Y C 1.729 177.404 175.900 -0.375 0.000 1.143 210 Y CA 0.805 58.615 58.100 -0.483 0.000 1.135 210 Y CB -0.578 37.260 38.460 -1.037 0.000 0.980 210 Y HN 0.125 nan 8.280 nan 0.000 0.499 211 F N -1.239 118.864 119.950 0.255 0.000 2.727 211 F HA 0.373 4.900 4.527 0.000 0.000 0.302 211 F C 1.624 177.500 175.800 0.126 0.000 1.097 211 F CA 0.307 58.410 58.000 0.171 0.000 1.330 211 F CB 0.089 39.195 39.000 0.177 0.000 1.084 211 F HN 0.087 nan 8.300 nan 0.000 0.578 212 G N 2.261 111.196 108.800 0.225 0.000 2.289 212 G HA2 -0.285 3.675 3.960 0.000 0.000 0.280 212 G HA3 -0.285 3.675 3.960 0.000 0.000 0.280 212 G C -0.292 174.704 174.900 0.161 0.000 1.089 212 G CA -0.329 44.866 45.100 0.158 0.000 0.939 212 G HN 0.348 nan 8.290 nan 0.000 0.499 213 I N -0.224 120.453 120.570 0.180 0.000 2.377 213 I HA 0.342 4.512 4.170 0.000 0.000 0.293 213 I C 0.686 176.873 176.117 0.118 0.000 0.987 213 I CA -0.893 60.502 61.300 0.158 0.000 1.185 213 I CB 1.806 39.928 38.000 0.203 0.000 1.341 213 I HN 0.073 nan 8.210 nan 0.000 0.455 214 K N 6.421 126.875 120.400 0.089 0.000 2.310 214 K HA 0.272 4.592 4.320 0.000 0.000 0.290 214 K C -1.047 175.589 176.600 0.061 0.000 1.077 214 K CA -0.569 55.758 56.287 0.066 0.000 0.922 214 K CB 0.615 33.144 32.500 0.049 0.000 1.057 214 K HN 0.388 nan 8.250 nan 0.000 0.479 215 L N 5.702 126.961 121.223 0.061 0.000 2.292 215 L HA 0.290 4.630 4.340 0.000 0.000 0.284 215 L C -1.194 175.689 176.870 0.021 0.000 1.065 215 L CA -0.299 54.570 54.840 0.048 0.000 0.806 215 L CB 1.599 43.699 42.059 0.069 0.000 1.175 215 L HN 0.336 nan 8.230 nan 0.000 0.431 216 V N 5.904 125.817 119.914 -0.002 0.000 2.378 216 V HA 0.528 4.648 4.120 0.000 0.000 0.288 216 V C -0.024 176.052 176.094 -0.030 0.000 1.016 216 V CA -0.712 61.581 62.300 -0.012 0.000 0.840 216 V CB 1.377 33.190 31.823 -0.016 0.000 0.994 216 V HN 0.643 nan 8.190 nan 0.000 0.431 217 R N 2.656 123.144 120.500 -0.019 0.000 2.229 217 R HA 0.536 4.877 4.340 0.000 0.000 0.332 217 R C 0.361 176.650 176.300 -0.018 0.000 0.989 217 R CA -0.355 55.730 56.100 -0.024 0.000 0.842 217 R CB 1.697 31.994 30.300 -0.005 0.000 1.119 217 R HN 0.882 nan 8.270 nan 0.000 0.456 218 T N 0.922 115.459 114.554 -0.028 0.000 2.899 218 T HA 0.477 4.827 4.350 0.000 0.000 0.284 218 T C -2.233 172.462 174.700 -0.008 0.000 1.004 218 T CA -1.979 60.108 62.100 -0.022 0.000 1.043 218 T CB 1.564 70.412 68.868 -0.033 0.000 1.013 218 T HN 0.191 nan 8.240 nan 0.000 0.518 219 P HA 0.469 nan 4.420 nan 0.000 0.277 219 P C -0.536 176.761 177.300 -0.004 0.000 1.271 219 P CA -0.796 62.304 63.100 -0.000 0.000 0.795 219 P CB 0.500 32.193 31.700 -0.011 0.000 1.101 220 L N -0.136 121.084 121.223 -0.005 0.000 2.347 220 L HA 0.514 4.854 4.340 0.000 0.000 0.268 220 L C 0.775 177.595 176.870 -0.083 0.000 1.019 220 L CA -0.829 53.998 54.840 -0.021 0.000 0.806 220 L CB 0.696 42.769 42.059 0.023 0.000 1.339 220 L HN 0.424 nan 8.230 nan 0.000 0.463 221 D N -0.353 119.981 120.400 -0.111 0.000 2.541 221 D HA 0.332 4.972 4.640 0.000 0.000 0.276 221 D C 0.784 176.918 176.300 -0.276 0.000 1.190 221 D CA -0.082 53.829 54.000 -0.148 0.000 1.095 221 D CB 0.398 41.140 40.800 -0.096 0.000 1.173 221 D HN 0.468 nan 8.370 nan 0.000 0.604 222 A N -0.887 121.793 122.820 -0.234 0.000 2.014 222 A HA -0.065 4.255 4.320 0.000 0.000 0.218 222 A C 1.174 178.558 177.584 -0.332 0.000 1.163 222 A CA 1.258 53.117 52.037 -0.296 0.000 0.652 222 A CB -0.585 18.315 19.000 -0.167 0.000 0.808 222 A HN 0.504 nan 8.150 nan 0.000 0.449 223 D N -2.168 118.118 120.400 -0.190 0.000 2.328 223 D HA 0.161 4.801 4.640 0.000 0.000 0.221 223 D C -0.453 175.884 176.300 0.062 0.000 1.072 223 D CA 0.057 54.029 54.000 -0.048 0.000 0.850 223 D CB -0.266 40.525 40.800 -0.014 0.000 0.922 223 D HN 0.488 nan 8.370 nan 0.000 0.516 224 Y N -0.351 119.896 120.300 -0.088 0.000 4.604 224 Y HA -0.330 4.220 4.550 0.000 0.000 0.230 224 Y C 0.693 176.585 175.900 -0.013 0.000 1.066 224 Y CA 0.387 58.433 58.100 -0.089 0.000 1.990 224 Y CB -1.984 36.332 38.460 -0.240 0.000 1.619 224 Y HN 0.054 nan 8.280 nan 0.000 0.649 225 R N 0.650 121.189 120.500 0.065 0.000 2.543 225 R HA 0.736 5.076 4.340 0.000 0.000 0.268 225 R C 0.678 176.993 176.300 0.024 0.000 1.067 225 R CA -0.151 55.977 56.100 0.048 0.000 1.142 225 R CB 0.600 30.912 30.300 0.020 0.000 1.110 225 R HN 0.198 nan 8.270 nan 0.000 0.549 226 A N 0.937 123.769 122.820 0.020 0.000 2.483 226 A HA -0.035 4.285 4.320 0.000 0.000 0.238 226 A C -0.037 177.540 177.584 -0.012 0.000 1.070 226 A CA -0.037 52.002 52.037 0.004 0.000 0.770 226 A CB 0.125 19.122 19.000 -0.004 0.000 1.008 226 A HN 0.685 nan 8.150 nan 0.000 0.497 227 D N 2.561 122.950 120.400 -0.018 0.000 2.441 227 D HA 0.268 4.908 4.640 0.000 0.000 0.221 227 D C 1.162 177.447 176.300 -0.024 0.000 1.156 227 D CA -0.227 53.759 54.000 -0.025 0.000 0.896 227 D CB 0.864 41.647 40.800 -0.029 0.000 1.028 227 D HN 0.192 nan 8.370 nan 0.000 0.509 228 V N 3.699 123.600 119.914 -0.021 0.000 2.568 228 V HA -0.234 3.886 4.120 0.000 0.000 0.253 228 V C 2.484 178.567 176.094 -0.020 0.000 1.072 228 V CA 1.836 64.123 62.300 -0.021 0.000 1.084 228 V CB -0.775 31.039 31.823 -0.014 0.000 0.676 228 V HN 0.578 nan 8.190 nan 0.000 0.469 229 A N 0.603 123.413 122.820 -0.017 0.000 1.855 229 A HA -0.013 4.308 4.320 0.000 0.000 0.215 229 A C 2.441 180.015 177.584 -0.018 0.000 1.191 229 A CA 1.860 53.889 52.037 -0.013 0.000 0.613 229 A CB -0.920 18.073 19.000 -0.012 0.000 0.829 229 A HN 0.598 nan 8.150 nan 0.000 0.442 230 A N -0.771 122.036 122.820 -0.022 0.000 2.070 230 A HA -0.093 4.227 4.320 0.000 0.000 0.220 230 A C 2.188 179.752 177.584 -0.033 0.000 1.159 230 A CA 1.722 53.745 52.037 -0.024 0.000 0.656 230 A CB -0.577 18.409 19.000 -0.023 0.000 0.800 230 A HN 0.572 nan 8.150 nan 0.000 0.453 231 M N -1.621 117.954 119.600 -0.041 0.000 2.123 231 M HA -0.087 4.393 4.480 0.000 0.000 0.263 231 M C 2.408 178.662 176.300 -0.077 0.000 1.069 231 M CA 1.679 56.943 55.300 -0.061 0.000 1.133 231 M CB -0.314 32.248 32.600 -0.065 0.000 1.356 231 M HN 0.472 nan 8.290 nan 0.000 0.415 232 R N 0.612 121.075 120.500 -0.061 0.000 2.091 232 R HA -0.174 4.166 4.340 0.000 0.000 0.238 232 R C 2.010 178.285 176.300 -0.042 0.000 1.136 232 R CA 1.491 57.556 56.100 -0.059 0.000 0.959 232 R CB -0.109 30.195 30.300 0.005 0.000 0.856 232 R HN 0.279 nan 8.270 nan 0.000 0.437 233 E N -0.031 120.154 120.200 -0.025 0.000 2.118 233 E HA -0.180 4.170 4.350 0.000 0.000 0.195 233 E C 1.569 178.156 176.600 -0.022 0.000 0.992 233 E CA 1.511 57.902 56.400 -0.015 0.000 0.804 233 E CB -0.084 29.608 29.700 -0.012 0.000 0.741 233 E HN 0.483 nan 8.360 nan 0.000 0.458 234 A N 0.420 123.217 122.820 -0.038 0.000 2.218 234 A HA 0.114 4.434 4.320 0.000 0.000 0.209 234 A C 1.229 178.783 177.584 -0.050 0.000 1.168 234 A CA -0.228 51.787 52.037 -0.037 0.000 0.804 234 A CB -0.035 18.942 19.000 -0.038 0.000 0.834 234 A HN 0.068 nan 8.150 nan 0.000 0.482 235 I N 1.901 122.421 120.570 -0.083 0.000 2.618 235 I HA 0.117 4.287 4.170 0.000 0.000 0.284 235 I C 1.067 177.156 176.117 -0.047 0.000 1.146 235 I CA 0.245 61.479 61.300 -0.111 0.000 1.425 235 I CB 1.011 38.846 38.000 -0.275 0.000 1.383 235 I HN 0.375 nan 8.210 nan 0.000 0.562 236 T N 3.314 117.854 114.554 -0.024 0.000 2.807 236 T HA 0.468 4.819 4.350 0.000 0.000 0.277 236 T C -2.191 172.523 174.700 0.023 0.000 1.006 236 T CA -1.666 60.438 62.100 0.007 0.000 1.006 236 T CB 1.759 70.631 68.868 0.006 0.000 1.274 236 T HN 0.250 nan 8.240 nan 0.000 0.569 237 P HA 0.170 nan 4.420 nan 0.000 0.233 237 P C 0.828 178.137 177.300 0.016 0.000 1.167 237 P CA 0.424 63.542 63.100 0.030 0.000 0.770 237 P CB 0.017 31.730 31.700 0.021 0.000 0.837 238 N N -1.654 117.053 118.700 0.012 0.000 2.353 238 N HA 0.013 4.753 4.740 0.000 0.000 0.185 238 N C 0.209 175.730 175.510 0.018 0.000 1.098 238 N CA 0.518 53.574 53.050 0.011 0.000 0.872 238 N CB -0.467 38.028 38.487 0.013 0.000 0.970 238 N HN 0.035 nan 8.380 nan 0.000 0.467 239 T N 0.688 115.250 114.554 0.013 0.000 2.853 239 T HA 0.087 4.437 4.350 0.000 0.000 0.298 239 T C 1.584 176.303 174.700 0.032 0.000 0.978 239 T CA 0.038 62.143 62.100 0.008 0.000 1.152 239 T CB 1.049 69.899 68.868 -0.030 0.000 0.914 239 T HN 0.068 nan 8.240 nan 0.000 0.539 240 V N 2.986 122.931 119.914 0.052 0.000 3.605 240 V HA 0.622 4.742 4.120 0.000 0.000 0.284 240 V C 0.326 176.450 176.094 0.050 0.000 1.386 240 V CA 0.028 62.399 62.300 0.119 0.000 1.053 240 V CB 0.258 32.184 31.823 0.173 0.000 0.857 240 V HN 0.552 nan 8.190 nan 0.000 0.436 241 V N 0.359 120.240 119.914 -0.054 0.000 3.108 241 V HA 0.666 4.787 4.120 0.000 0.000 0.287 241 V C -1.401 174.608 176.094 -0.142 0.000 1.436 241 V CA 0.075 62.247 62.300 -0.213 0.000 1.001 241 V CB 2.172 33.775 31.823 -0.366 0.000 1.141 241 V HN 0.918 nan 8.190 nan 0.000 0.443 242 V N 2.834 122.652 119.914 -0.159 0.000 3.001 242 V HA 1.112 5.232 4.120 0.000 0.000 0.314 242 V C -0.264 175.768 176.094 -0.103 0.000 1.099 242 V CA 0.004 62.228 62.300 -0.127 0.000 0.989 242 V CB 1.648 33.401 31.823 -0.116 0.000 1.040 242 V HN 2.243 nan 8.190 nan 0.000 0.434 243 A N 1.619 124.366 122.820 -0.122 0.000 2.515 243 A HA 1.053 5.373 4.320 0.000 0.000 0.296 243 A C -0.112 177.428 177.584 -0.072 0.000 1.094 243 A CA -0.281 51.717 52.037 -0.065 0.000 0.718 243 A CB 1.813 20.742 19.000 -0.118 0.000 1.307 243 A HN 2.186 nan 8.150 nan 0.000 0.408 244 G N -0.094 108.701 108.800 -0.008 0.000 2.667 244 G HA2 0.568 4.528 3.960 0.000 0.000 0.298 244 G HA3 0.568 4.528 3.960 0.000 0.000 0.298 244 G C -0.852 174.076 174.900 0.047 0.000 1.377 244 G CA -0.332 44.767 45.100 -0.002 0.000 0.964 244 G HN 0.853 nan 8.290 nan 0.000 0.493 245 S N -0.401 115.333 115.700 0.056 0.000 2.489 245 S HA 0.710 5.180 4.470 0.000 0.000 0.291 245 S C 0.158 174.779 174.600 0.035 0.000 1.151 245 S CA -0.267 57.984 58.200 0.085 0.000 1.082 245 S CB 1.811 65.079 63.200 0.114 0.000 1.019 245 S HN 1.434 nan 8.310 nan 0.000 0.492 246 A N 3.806 126.641 122.820 0.024 0.000 3.127 246 A HA 0.626 4.947 4.320 0.000 0.000 0.319 246 A C -3.032 174.520 177.584 -0.053 0.000 1.104 246 A CA -1.323 50.688 52.037 -0.044 0.000 0.802 246 A CB 0.331 19.301 19.000 -0.050 0.000 1.193 246 A HN 0.505 nan 8.150 nan 0.000 0.479 247 P HA 0.513 nan 4.420 nan 0.000 0.283 247 P C 0.603 177.890 177.300 -0.022 0.000 1.278 247 P CA -0.237 62.806 63.100 -0.095 0.000 0.834 247 P CB 0.988 32.514 31.700 -0.289 0.000 1.150 248 G N -0.689 108.108 108.800 -0.005 0.000 2.544 248 G HA2 0.000 3.961 3.960 0.000 0.000 0.242 248 G HA3 0.000 3.961 3.960 0.000 0.000 0.242 248 G C 0.200 175.128 174.900 0.046 0.000 1.247 248 G CA -0.158 44.983 45.100 0.067 0.000 0.840 248 G HN 0.556 nan 8.290 nan 0.000 0.578 249 Y N 2.529 122.852 120.300 0.038 0.000 2.200 249 Y HA -0.014 4.536 4.550 0.000 0.000 0.290 249 Y C -0.018 175.878 175.900 -0.007 0.000 1.137 249 Y CA 1.556 59.690 58.100 0.057 0.000 1.163 249 Y CB -0.584 38.016 38.460 0.234 0.000 0.988 249 Y HN 0.435 nan 8.280 nan 0.000 0.518 250 P HA -0.150 nan 4.420 nan 0.000 0.213 250 P C 0.487 177.492 177.300 -0.493 0.000 1.170 250 P CA 2.539 65.403 63.100 -0.394 0.000 0.898 250 P CB -0.078 31.204 31.700 -0.696 0.000 0.787 251 H N -4.087 114.885 119.070 -0.163 0.000 2.986 251 H HA 0.418 4.974 4.556 0.000 0.000 0.267 251 H C 1.193 176.333 175.328 -0.313 0.000 1.072 251 H CA 0.302 56.202 56.048 -0.248 0.000 1.202 251 H CB 0.303 29.920 29.762 -0.241 0.000 1.535 251 H HN 0.106 nan 8.280 nan 0.000 0.522 252 G N 1.539 110.168 108.800 -0.284 0.000 2.148 252 G HA2 -0.305 3.655 3.960 0.000 0.000 0.254 252 G HA3 -0.305 3.655 3.960 0.000 0.000 0.254 252 G C 0.365 175.067 174.900 -0.329 0.000 0.981 252 G CA 0.398 45.227 45.100 -0.450 0.000 0.670 252 G HN 0.496 nan 8.290 nan 0.000 0.528 253 V N -1.681 118.142 119.914 -0.151 0.000 2.617 253 V HA 0.847 4.967 4.120 0.000 0.000 0.298 253 V C 0.560 176.618 176.094 -0.060 0.000 1.048 253 V CA -0.964 61.289 62.300 -0.079 0.000 0.964 253 V CB 2.111 33.939 31.823 0.008 0.000 1.004 253 V HN 0.638 nan 8.190 nan 0.000 0.466 254 V N 4.163 124.049 119.914 -0.046 0.000 2.348 254 V HA 0.331 4.451 4.120 0.000 0.000 0.270 254 V C 0.136 176.229 176.094 -0.002 0.000 1.037 254 V CA -0.491 61.790 62.300 -0.033 0.000 0.872 254 V CB 0.319 32.116 31.823 -0.043 0.000 1.002 254 V HN 0.969 nan 8.190 nan 0.000 0.464 255 D N 6.568 126.973 120.400 0.008 0.000 2.390 255 D HA 0.104 4.744 4.640 0.000 0.000 0.236 255 D C -2.270 174.036 176.300 0.009 0.000 1.189 255 D CA -1.085 52.922 54.000 0.012 0.000 0.887 255 D CB 0.581 41.388 40.800 0.011 0.000 1.198 255 D HN 0.331 nan 8.370 nan 0.000 0.444 256 P HA 0.081 nan 4.420 nan 0.000 0.249 256 P C 0.872 178.173 177.300 0.002 0.000 1.737 256 P CA -0.162 62.941 63.100 0.005 0.000 1.128 256 P CB 0.023 31.722 31.700 -0.001 0.000 1.942 257 I N 3.403 123.979 120.570 0.010 0.000 2.179 257 I HA -0.130 4.040 4.170 0.000 0.000 0.242 257 I C -0.645 175.464 176.117 -0.014 0.000 1.088 257 I CA 1.463 62.762 61.300 -0.001 0.000 1.357 257 I CB -2.636 35.376 38.000 0.020 0.000 1.051 257 I HN 0.193 nan 8.210 nan 0.000 0.409 258 P HA -0.158 nan 4.420 nan 0.000 0.216 258 P C 1.533 178.827 177.300 -0.010 0.000 1.153 258 P CA 1.511 64.603 63.100 -0.013 0.000 0.858 258 P CB 0.063 31.761 31.700 -0.005 0.000 0.789 259 E N -0.751 119.446 120.200 -0.006 0.000 2.047 259 E HA -0.109 4.241 4.350 0.000 0.000 0.191 259 E C 2.035 178.631 176.600 -0.007 0.000 0.987 259 E CA 0.943 57.341 56.400 -0.004 0.000 0.799 259 E CB -0.949 28.749 29.700 -0.003 0.000 0.752 259 E HN 0.234 nan 8.360 nan 0.000 0.449 260 I N 0.540 121.101 120.570 -0.015 0.000 2.179 260 I HA -0.275 3.895 4.170 0.000 0.000 0.242 260 I C 2.335 178.437 176.117 -0.025 0.000 1.088 260 I CA 1.045 62.330 61.300 -0.025 0.000 1.357 260 I CB -0.463 37.516 38.000 -0.035 0.000 1.051 260 I HN 0.086 nan 8.210 nan 0.000 0.409 261 A N 1.038 123.840 122.820 -0.029 0.000 1.908 261 A HA -0.223 4.097 4.320 0.000 0.000 0.218 261 A C 2.568 180.147 177.584 -0.008 0.000 1.181 261 A CA 2.183 54.201 52.037 -0.032 0.000 0.627 261 A CB -0.891 18.081 19.000 -0.047 0.000 0.818 261 A HN 0.454 nan 8.150 nan 0.000 0.445 262 A N -0.461 122.359 122.820 0.000 0.000 1.877 262 A HA -0.063 4.257 4.320 0.000 0.000 0.216 262 A C 2.193 179.803 177.584 0.042 0.000 1.186 262 A CA 1.440 53.487 52.037 0.017 0.000 0.620 262 A CB -0.693 18.315 19.000 0.012 0.000 0.822 262 A HN 0.564 nan 8.150 nan 0.000 0.443 263 L N -0.816 120.433 121.223 0.042 0.000 2.081 263 L HA -0.257 4.083 4.340 0.000 0.000 0.212 263 L C 2.760 179.702 176.870 0.119 0.000 1.080 263 L CA 1.646 56.535 54.840 0.081 0.000 0.754 263 L CB -0.420 41.652 42.059 0.022 0.000 0.893 263 L HN 0.465 nan 8.230 nan 0.000 0.433 264 A N -0.472 122.378 122.820 0.050 0.000 1.854 264 A HA -0.080 4.240 4.320 0.000 0.000 0.214 264 A C 2.453 180.093 177.584 0.093 0.000 1.192 264 A CA 1.342 53.405 52.037 0.044 0.000 0.611 264 A CB -0.851 18.141 19.000 -0.015 0.000 0.832 264 A HN 0.504 nan 8.150 nan 0.000 0.442 265 A N -0.255 122.605 122.820 0.066 0.000 1.986 265 A HA -0.244 4.076 4.320 0.000 0.000 0.220 265 A C 1.966 179.597 177.584 0.077 0.000 1.171 265 A CA 2.029 54.106 52.037 0.067 0.000 0.640 265 A CB -0.610 18.416 19.000 0.043 0.000 0.811 265 A HN 0.704 nan 8.150 nan 0.000 0.451 266 E N -0.856 119.398 120.200 0.091 0.000 2.038 266 E HA -0.255 4.095 4.350 0.000 0.000 0.195 266 E C 1.269 177.859 176.600 -0.016 0.000 1.000 266 E CA 1.604 58.026 56.400 0.036 0.000 0.803 266 E CB -0.161 29.571 29.700 0.053 0.000 0.750 266 E HN 0.808 nan 8.360 nan 0.000 0.448 267 H N -1.405 117.680 119.070 0.023 0.000 2.536 267 H HA 0.264 4.820 4.556 0.000 0.000 0.276 267 H C 0.781 176.141 175.328 0.052 0.000 1.019 267 H CA 0.610 56.676 56.048 0.029 0.000 1.159 267 H CB 0.646 30.420 29.762 0.021 0.000 1.373 267 H HN 0.379 nan 8.280 nan 0.000 0.584 268 G N 1.111 110.008 108.800 0.161 0.000 2.249 268 G HA2 -0.294 3.667 3.960 0.000 0.000 0.273 268 G HA3 -0.294 3.667 3.960 0.000 0.000 0.273 268 G C 0.385 175.435 174.900 0.251 0.000 1.036 268 G CA 0.837 46.040 45.100 0.171 0.000 0.824 268 G HN 0.604 nan 8.290 nan 0.000 0.504 269 I N -3.136 117.560 120.570 0.211 0.000 3.436 269 I HA 0.945 5.116 4.170 0.000 0.000 0.296 269 I C 0.871 177.026 176.117 0.062 0.000 1.143 269 I CA -1.125 60.309 61.300 0.223 0.000 1.009 269 I CB 1.305 39.380 38.000 0.125 0.000 1.301 269 I HN 0.141 nan 8.210 nan 0.000 0.503 270 G N -0.086 108.649 108.800 -0.109 0.000 2.448 270 G HA2 0.460 4.421 3.960 0.000 0.000 0.285 270 G HA3 0.460 4.421 3.960 0.000 0.000 0.285 270 G C -1.114 173.601 174.900 -0.309 0.000 1.176 270 G CA -0.403 44.477 45.100 -0.365 0.000 0.852 270 G HN 0.842 nan 8.290 nan 0.000 0.530 271 C N 1.947 121.132 119.300 -0.193 0.000 2.346 271 C HA 0.681 5.141 4.460 0.000 0.000 0.326 271 C C -0.468 174.501 174.990 -0.035 0.000 1.224 271 C CA -1.012 57.936 59.018 -0.117 0.000 1.408 271 C CB -0.245 27.448 27.740 -0.079 0.000 2.089 271 C HN 0.928 nan 8.230 nan 0.000 0.456 272 H N 3.596 122.628 119.070 -0.063 0.000 2.467 272 H HA 0.671 5.227 4.556 0.000 0.000 0.326 272 H C -0.835 174.513 175.328 0.032 0.000 1.094 272 H CA -0.225 55.853 56.048 0.051 0.000 1.253 272 H CB 1.431 31.319 29.762 0.209 0.000 1.439 272 H HN 0.553 nan 8.280 nan 0.000 0.479 273 V N 5.383 124.917 119.914 -0.632 0.000 2.333 273 V HA 0.047 4.167 4.120 0.000 0.000 0.274 273 V C 0.022 175.884 176.094 -0.386 0.000 1.028 273 V CA -0.778 61.301 62.300 -0.368 0.000 0.851 273 V CB 0.888 32.547 31.823 -0.273 0.000 1.000 273 V HN 0.840 nan 8.190 nan 0.000 0.456 274 D N 4.984 125.389 120.400 0.009 0.000 2.498 274 D HA 0.243 4.883 4.640 0.000 0.000 0.229 274 D C 0.849 177.202 176.300 0.088 0.000 1.188 274 D CA 0.003 54.104 54.000 0.168 0.000 1.028 274 D CB 0.800 41.816 40.800 0.359 0.000 1.087 274 D HN 0.627 nan 8.370 nan 0.000 0.510 275 A N 2.574 125.418 122.820 0.040 0.000 2.532 275 A HA 0.120 4.441 4.320 0.000 0.000 0.273 275 A C 2.068 179.713 177.584 0.101 0.000 1.342 275 A CA -0.444 51.632 52.037 0.065 0.000 0.929 275 A CB -0.628 18.424 19.000 0.087 0.000 1.051 275 A HN 0.675 nan 8.150 nan 0.000 0.521 276 C N -1.534 117.824 119.300 0.096 0.000 2.411 276 C HA -0.112 4.348 4.460 0.000 0.000 0.279 276 C C 2.344 177.426 174.990 0.153 0.000 1.288 276 C CA 1.175 60.246 59.018 0.087 0.000 1.764 276 C CB -0.977 26.773 27.740 0.017 0.000 1.974 276 C HN 0.674 nan 8.230 nan 0.000 0.498 277 L N 0.536 121.882 121.223 0.206 0.000 2.202 277 L HA 0.228 4.568 4.340 0.000 0.000 0.205 277 L C 2.414 179.551 176.870 0.445 0.000 1.083 277 L CA 2.098 57.157 54.840 0.365 0.000 0.790 277 L CB -1.077 41.185 42.059 0.337 0.000 0.942 277 L HN 0.312 nan 8.230 nan 0.000 0.452 278 G N -1.979 106.986 108.800 0.275 0.000 2.838 278 G HA2 0.034 3.994 3.960 0.000 0.000 0.210 278 G HA3 0.034 3.994 3.960 0.000 0.000 0.210 278 G C 1.511 176.393 174.900 -0.031 0.000 1.153 278 G CA 0.426 45.624 45.100 0.163 0.000 0.778 278 G HN 0.473 nan 8.290 nan 0.000 0.539 279 G N 0.998 109.847 108.800 0.082 0.000 2.556 279 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 279 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 279 G C 1.162 175.980 174.900 -0.137 0.000 1.156 279 G CA 0.587 45.712 45.100 0.041 0.000 0.766 279 G HN 0.408 nan 8.290 nan 0.000 0.583 280 F N -0.326 119.579 119.950 -0.075 0.000 2.639 280 F HA 0.426 4.953 4.527 0.000 0.000 0.300 280 F C 1.588 177.381 175.800 -0.013 0.000 1.109 280 F CA -0.456 57.506 58.000 -0.064 0.000 1.335 280 F CB 0.678 39.636 39.000 -0.069 0.000 1.014 280 F HN 0.016 nan 8.300 nan 0.000 0.537 281 I N -1.614 118.879 120.570 -0.129 0.000 3.873 281 I HA -0.003 4.167 4.170 0.000 0.000 0.284 281 I C 1.863 177.727 176.117 -0.422 0.000 1.186 281 I CA 0.423 61.479 61.300 -0.407 0.000 1.362 281 I CB -0.521 36.762 38.000 -1.194 0.000 1.432 281 I HN -0.002 nan 8.210 nan 0.000 0.454 282 L N 2.077 123.022 121.223 -0.464 0.000 2.046 282 L HA -0.080 4.260 4.340 0.000 0.000 0.208 282 L C -0.517 176.194 176.870 -0.266 0.000 1.077 282 L CA 2.497 57.054 54.840 -0.470 0.000 0.747 282 L CB -2.167 39.269 42.059 -1.039 0.000 0.896 282 L HN 0.104 nan 8.230 nan 0.000 0.432 283 P HA -0.163 nan 4.420 nan 0.000 0.220 283 P C 1.128 178.133 177.300 -0.493 0.000 1.148 283 P CA 1.474 64.303 63.100 -0.452 0.000 0.803 283 P CB -0.154 30.989 31.700 -0.929 0.000 0.782 284 W N -0.515 120.753 121.300 -0.053 0.000 2.640 284 W HA 0.244 4.904 4.660 0.000 0.000 0.268 284 W C 2.423 178.927 176.519 -0.025 0.000 1.263 284 W CA 0.283 57.610 57.345 -0.029 0.000 1.344 284 W CB -0.960 28.490 29.460 -0.018 0.000 1.093 284 W HN -0.159 nan 8.180 nan 0.000 0.603 285 A N 0.634 123.491 122.820 0.062 0.000 1.969 285 A HA -0.206 4.114 4.320 0.000 0.000 0.218 285 A C 1.833 179.513 177.584 0.160 0.000 1.169 285 A CA 1.794 53.838 52.037 0.010 0.000 0.635 285 A CB -0.659 18.204 19.000 -0.227 0.000 0.810 285 A HN 0.390 nan 8.150 nan 0.000 0.445 286 E N -0.276 119.978 120.200 0.089 0.000 2.072 286 E HA -0.142 4.208 4.350 0.000 0.000 0.191 286 E C 2.118 178.784 176.600 0.110 0.000 0.985 286 E CA 0.874 57.334 56.400 0.100 0.000 0.801 286 E CB -0.039 29.696 29.700 0.058 0.000 0.750 286 E HN 0.575 nan 8.360 nan 0.000 0.452 287 R N -0.335 120.239 120.500 0.123 0.000 2.236 287 R HA -0.006 4.335 4.340 0.000 0.000 0.208 287 R C 1.378 177.766 176.300 0.147 0.000 1.036 287 R CA 0.108 56.289 56.100 0.134 0.000 1.001 287 R CB 0.167 30.576 30.300 0.181 0.000 0.896 287 R HN 0.148 nan 8.270 nan 0.000 0.464 288 L N -0.206 121.136 121.223 0.197 0.000 2.591 288 L HA 0.204 4.544 4.340 0.000 0.000 0.228 288 L C 0.889 177.834 176.870 0.125 0.000 1.133 288 L CA 0.854 55.816 54.840 0.204 0.000 0.880 288 L CB -0.216 42.039 42.059 0.327 0.000 1.033 288 L HN 0.404 nan 8.230 nan 0.000 0.450 289 G N -1.488 107.375 108.800 0.104 0.000 2.204 289 G HA2 -0.316 3.644 3.960 0.000 0.000 0.244 289 G HA3 -0.316 3.644 3.960 0.000 0.000 0.244 289 G C -0.087 174.765 174.900 -0.080 0.000 1.062 289 G CA -0.157 44.942 45.100 -0.002 0.000 0.798 289 G HN 0.258 nan 8.290 nan 0.000 0.496 290 Y N -0.560 119.753 120.300 0.021 0.000 2.432 290 Y HA 0.550 5.100 4.550 0.000 0.000 0.322 290 Y C -1.690 174.220 175.900 0.017 0.000 1.246 290 Y CA -2.231 55.879 58.100 0.018 0.000 1.268 290 Y CB 1.296 39.767 38.460 0.018 0.000 1.276 290 Y HN 0.018 nan 8.280 nan 0.000 0.499 291 P HA 0.120 nan 4.420 nan 0.000 0.244 291 P C -1.293 176.069 177.300 0.102 0.000 1.769 291 P CA 0.034 63.199 63.100 0.109 0.000 1.102 291 P CB -0.237 31.516 31.700 0.087 0.000 1.937 292 V N 1.417 121.389 119.914 0.097 0.000 2.409 292 V HA 0.622 4.742 4.120 0.000 0.000 0.290 292 V C -2.751 173.399 176.094 0.094 0.000 1.017 292 V CA -2.718 59.629 62.300 0.079 0.000 0.841 292 V CB 1.642 33.497 31.823 0.053 0.000 1.003 292 V HN 0.061 nan 8.190 nan 0.000 0.426 293 P HA 0.348 nan 4.420 nan 0.000 0.271 293 P C -2.783 174.593 177.300 0.126 0.000 1.244 293 P CA -1.113 62.034 63.100 0.078 0.000 0.793 293 P CB -0.386 31.349 31.700 0.057 0.000 0.984 294 P HA 0.040 nan 4.420 nan 0.000 0.267 294 P C -0.272 177.034 177.300 0.010 0.000 1.209 294 P CA 0.344 63.434 63.100 -0.017 0.000 0.763 294 P CB -0.187 31.466 31.700 -0.078 0.000 0.816 295 F N 0.785 120.670 119.950 -0.109 0.000 2.728 295 F HA 0.267 4.795 4.527 0.000 0.000 0.314 295 F C 0.401 176.086 175.800 -0.191 0.000 1.094 295 F CA -0.413 57.511 58.000 -0.127 0.000 1.217 295 F CB -0.171 38.763 39.000 -0.110 0.000 1.056 295 F HN 0.116 nan 8.300 nan 0.000 0.577 296 D N 0.168 120.078 120.400 -0.816 0.000 2.540 296 D HA 0.182 4.822 4.640 0.000 0.000 0.229 296 D C 0.623 176.598 176.300 -0.541 0.000 1.258 296 D CA -0.255 53.288 54.000 -0.762 0.000 1.158 296 D CB -0.590 39.652 40.800 -0.929 0.000 1.178 296 D HN -0.051 nan 8.370 nan 0.000 0.541 297 F N -0.355 119.411 119.950 -0.307 0.000 2.789 297 F HA 0.331 4.858 4.527 0.000 0.000 0.300 297 F C 2.304 178.003 175.800 -0.167 0.000 1.132 297 F CA -0.090 57.794 58.000 -0.194 0.000 1.404 297 F CB -0.096 38.807 39.000 -0.162 0.000 1.114 297 F HN -0.037 nan 8.300 nan 0.000 0.584 298 R N 0.178 120.637 120.500 -0.069 0.000 2.091 298 R HA -0.095 4.245 4.340 0.000 0.000 0.238 298 R C 0.511 176.781 176.300 -0.049 0.000 1.136 298 R CA 0.759 56.817 56.100 -0.071 0.000 0.959 298 R CB -0.539 29.687 30.300 -0.124 0.000 0.856 298 R HN 0.188 nan 8.270 nan 0.000 0.437 299 L N 1.696 122.871 121.223 -0.080 0.000 2.453 299 L HA -0.013 4.327 4.340 0.000 0.000 0.272 299 L C 1.646 178.503 176.870 -0.021 0.000 1.182 299 L CA -0.018 54.788 54.840 -0.056 0.000 0.858 299 L CB 0.768 42.778 42.059 -0.081 0.000 1.120 299 L HN 0.279 nan 8.230 nan 0.000 0.474 300 E N 1.727 121.926 120.200 -0.003 0.000 2.230 300 E HA -0.069 4.282 4.350 0.000 0.000 0.192 300 E C 1.772 178.387 176.600 0.025 0.000 0.987 300 E CA 0.801 57.215 56.400 0.022 0.000 0.841 300 E CB -0.012 29.700 29.700 0.019 0.000 0.783 300 E HN 0.813 nan 8.360 nan 0.000 0.481 301 G N 1.266 110.068 108.800 0.004 0.000 2.443 301 G HA2 -0.099 3.861 3.960 0.000 0.000 0.219 301 G HA3 -0.099 3.861 3.960 0.000 0.000 0.219 301 G C 0.668 175.560 174.900 -0.012 0.000 1.131 301 G CA 0.331 45.433 45.100 0.003 0.000 0.775 301 G HN 0.162 nan 8.290 nan 0.000 0.547 302 V N 2.346 122.231 119.914 -0.049 0.000 2.421 302 V HA 0.127 4.247 4.120 0.000 0.000 0.271 302 V C 1.616 177.693 176.094 -0.027 0.000 1.031 302 V CA 1.034 63.262 62.300 -0.120 0.000 1.032 302 V CB 0.596 32.242 31.823 -0.295 0.000 1.009 302 V HN 0.452 nan 8.190 nan 0.000 0.477 303 T N 0.371 114.949 114.554 0.040 0.000 3.037 303 T HA 0.143 4.493 4.350 0.000 0.000 0.252 303 T C 0.672 175.552 174.700 0.300 0.000 1.073 303 T CA 0.478 62.694 62.100 0.194 0.000 1.091 303 T CB 0.232 69.211 68.868 0.185 0.000 0.935 303 T HN 0.742 nan 8.240 nan 0.000 0.488 304 S N -0.119 115.669 115.700 0.147 0.000 2.556 304 S HA 0.728 5.198 4.470 0.000 0.000 0.271 304 S C -1.544 172.883 174.600 -0.288 0.000 1.135 304 S CA -0.775 57.463 58.200 0.063 0.000 0.858 304 S CB 2.281 65.560 63.200 0.131 0.000 1.114 304 S HN 0.172 nan 8.310 nan 0.000 0.468 305 V N 1.850 121.595 119.914 -0.281 0.000 2.888 305 V HA 0.792 4.912 4.120 0.000 0.000 0.309 305 V C -0.473 175.536 176.094 -0.141 0.000 1.114 305 V CA -0.556 61.496 62.300 -0.413 0.000 0.940 305 V CB 2.163 33.730 31.823 -0.427 0.000 1.021 305 V HN 1.221 nan 8.190 nan 0.000 0.426 306 S N 2.265 117.908 115.700 -0.096 0.000 2.482 306 S HA 0.966 5.436 4.470 0.000 0.000 0.303 306 S C -0.485 174.144 174.600 0.047 0.000 1.091 306 S CA -0.323 57.909 58.200 0.053 0.000 1.057 306 S CB 2.069 65.366 63.200 0.160 0.000 1.031 306 S HN 1.644 nan 8.310 nan 0.000 0.485 307 A N 1.782 124.645 122.820 0.071 0.000 2.486 307 A HA 0.687 5.008 4.320 0.000 0.000 0.300 307 A C -1.665 175.992 177.584 0.121 0.000 1.048 307 A CA -0.842 51.279 52.037 0.141 0.000 0.696 307 A CB 1.255 20.376 19.000 0.201 0.000 1.278 307 A HN 0.725 nan 8.150 nan 0.000 0.405 308 D N 2.211 122.663 120.400 0.086 0.000 2.396 308 D HA 0.348 4.988 4.640 0.000 0.000 0.225 308 D C 1.485 177.653 176.300 -0.221 0.000 1.121 308 D CA 0.481 54.420 54.000 -0.100 0.000 0.853 308 D CB 1.462 42.217 40.800 -0.076 0.000 1.043 308 D HN 0.605 nan 8.370 nan 0.000 0.500 309 T N -1.056 113.334 114.554 -0.274 0.000 3.072 309 T HA -0.162 4.188 4.350 0.000 0.000 0.266 309 T C 1.343 175.877 174.700 -0.276 0.000 1.127 309 T CA 0.909 62.744 62.100 -0.442 0.000 1.107 309 T CB -0.396 68.363 68.868 -0.181 0.000 0.910 309 T HN 0.652 nan 8.240 nan 0.000 0.513 310 H N -0.915 117.991 119.070 -0.272 0.000 2.592 310 H HA 0.693 5.249 4.556 0.000 0.000 0.265 310 H C 1.741 176.843 175.328 -0.377 0.000 0.955 310 H CA -0.155 55.759 56.048 -0.223 0.000 1.175 310 H CB 0.089 29.774 29.762 -0.129 0.000 1.433 310 H HN 0.441 nan 8.280 nan 0.000 0.537 311 A N 1.372 124.039 122.820 -0.254 0.000 3.129 311 A HA 0.079 4.399 4.320 0.000 0.000 0.200 311 A C 1.017 177.892 177.584 -1.182 0.000 1.924 311 A CA 0.020 51.396 52.037 -1.101 0.000 0.781 311 A CB -1.048 17.492 19.000 -0.768 0.000 1.283 311 A HN 0.389 nan 8.150 nan 0.000 0.467 312 Y N 0.685 120.557 120.300 -0.713 0.000 2.502 312 Y HA 0.187 4.738 4.550 0.000 0.000 0.295 312 Y C 2.181 177.469 175.900 -1.019 0.000 1.193 312 Y CA 0.263 57.910 58.100 -0.755 0.000 1.295 312 Y CB -0.059 38.243 38.460 -0.264 0.000 1.059 312 Y HN 0.471 nan 8.280 nan 0.000 0.514 313 G N -1.939 106.334 108.800 -0.878 0.000 2.777 313 G HA2 -0.134 3.826 3.960 0.000 0.000 0.211 313 G HA3 -0.134 3.826 3.960 0.000 0.000 0.211 313 G C -0.026 174.734 174.900 -0.234 0.000 1.149 313 G CA 0.100 44.646 45.100 -0.924 0.000 0.785 313 G HN 0.531 nan 8.290 nan 0.000 0.536 314 Y N -1.263 119.049 120.300 0.020 0.000 4.409 314 Y HA -0.230 4.320 4.550 0.000 0.000 0.228 314 Y C 1.703 177.724 175.900 0.201 0.000 1.108 314 Y CA -0.367 57.819 58.100 0.144 0.000 1.955 314 Y CB -1.940 36.618 38.460 0.163 0.000 1.615 314 Y HN 0.338 nan 8.280 nan 0.000 0.665 315 G N -0.219 108.666 108.800 0.141 0.000 2.611 315 G HA2 0.604 4.564 3.960 0.000 0.000 0.273 315 G HA3 0.604 4.564 3.960 0.000 0.000 0.273 315 G C 0.254 175.213 174.900 0.098 0.000 1.305 315 G CA -0.179 44.986 45.100 0.109 0.000 1.010 315 G HN 0.737 nan 8.290 nan 0.000 0.509 316 A N -0.451 122.396 122.820 0.046 0.000 2.286 316 A HA 0.568 4.888 4.320 0.000 0.000 0.286 316 A C 0.528 178.139 177.584 0.044 0.000 1.097 316 A CA -0.587 51.458 52.037 0.014 0.000 0.821 316 A CB 0.537 19.518 19.000 -0.031 0.000 1.076 316 A HN 0.495 nan 8.150 nan 0.000 0.490 317 K N 0.176 120.576 120.400 -0.000 0.000 2.448 317 K HA 0.321 4.641 4.320 0.000 0.000 0.278 317 K C 0.803 177.479 176.600 0.126 0.000 1.009 317 K CA 1.245 57.548 56.287 0.027 0.000 0.995 317 K CB 0.442 32.891 32.500 -0.086 0.000 0.917 317 K HN 1.579 nan 8.250 nan 0.000 0.481 318 G N 1.464 110.457 108.800 0.321 0.000 2.145 318 G HA2 -0.184 3.777 3.960 0.000 0.000 0.145 318 G HA3 -0.184 3.777 3.960 0.000 0.000 0.145 318 G C -0.092 174.835 174.900 0.045 0.000 1.017 318 G CA 0.025 45.218 45.100 0.155 0.000 0.682 318 G HN 0.689 nan 8.290 nan 0.000 0.504 319 T N -2.420 112.111 114.554 -0.040 0.000 2.903 319 T HA 0.859 5.209 4.350 0.000 0.000 0.299 319 T C -0.563 173.948 174.700 -0.314 0.000 1.093 319 T CA -0.111 61.918 62.100 -0.118 0.000 1.002 319 T CB 2.574 71.428 68.868 -0.024 0.000 1.127 319 T HN 1.426 nan 8.240 nan 0.000 0.488 320 S N 0.086 115.674 115.700 -0.186 0.000 2.595 320 S HA 0.629 5.099 4.470 0.000 0.000 0.270 320 S C -1.914 172.661 174.600 -0.041 0.000 1.145 320 S CA -0.676 57.417 58.200 -0.179 0.000 0.825 320 S CB 1.432 64.477 63.200 -0.258 0.000 1.107 320 S HN 0.884 nan 8.310 nan 0.000 0.461 321 V N 3.031 122.953 119.914 0.013 0.000 2.540 321 V HA 0.678 4.798 4.120 0.000 0.000 0.302 321 V C -0.626 175.490 176.094 0.036 0.000 1.035 321 V CA -0.685 61.651 62.300 0.059 0.000 0.873 321 V CB 1.492 33.388 31.823 0.121 0.000 0.992 321 V HN 0.774 nan 8.190 nan 0.000 0.428 322 I N 5.590 126.177 120.570 0.027 0.000 2.404 322 I HA 0.595 4.766 4.170 0.000 0.000 0.293 322 I C -0.825 175.268 176.117 -0.041 0.000 0.992 322 I CA -0.268 61.013 61.300 -0.032 0.000 1.149 322 I CB 1.163 39.125 38.000 -0.064 0.000 1.315 322 I HN 0.517 nan 8.210 nan 0.000 0.446 323 L N 7.978 129.148 121.223 -0.088 0.000 2.365 323 L HA 0.509 4.849 4.340 0.000 0.000 0.273 323 L C -1.344 175.483 176.870 -0.071 0.000 1.000 323 L CA -0.744 54.104 54.840 0.014 0.000 0.819 323 L CB 1.647 43.818 42.059 0.187 0.000 1.284 323 L HN 0.485 nan 8.230 nan 0.000 0.418 324 Y N 0.764 121.127 120.300 0.105 0.000 2.509 324 Y HA 0.379 4.929 4.550 0.000 0.000 0.341 324 Y C 0.933 176.814 175.900 -0.031 0.000 1.038 324 Y CA -0.711 57.439 58.100 0.084 0.000 1.089 324 Y CB 1.969 40.394 38.460 -0.058 0.000 1.241 324 Y HN 0.495 nan 8.280 nan 0.000 0.468 325 R N 1.055 121.688 120.500 0.221 0.000 2.075 325 R HA 0.094 4.434 4.340 0.000 0.000 0.232 325 R C -0.339 175.919 176.300 -0.071 0.000 1.126 325 R CA 1.174 57.277 56.100 0.005 0.000 0.963 325 R CB 0.266 30.690 30.300 0.206 0.000 0.858 325 R HN 0.713 nan 8.270 nan 0.000 0.435 326 R N -1.003 119.477 120.500 -0.034 0.000 2.807 326 R HA 0.284 4.624 4.340 0.000 0.000 0.276 326 R C -2.227 173.970 176.300 -0.172 0.000 0.979 326 R CA -2.171 53.873 56.100 -0.093 0.000 0.928 326 R CB 1.600 31.856 30.300 -0.073 0.000 1.191 326 R HN -0.060 nan 8.270 nan 0.000 0.471 327 P HA -0.178 nan 4.420 nan 0.000 0.219 327 P C 0.525 177.364 177.300 -0.768 0.000 1.150 327 P CA 1.148 63.977 63.100 -0.453 0.000 0.814 327 P CB 0.108 31.599 31.700 -0.348 0.000 0.787 328 D N -0.862 119.270 120.400 -0.446 0.000 2.351 328 D HA -0.148 4.493 4.640 0.000 0.000 0.216 328 D C 1.584 177.754 176.300 -0.216 0.000 0.968 328 D CA 0.765 54.582 54.000 -0.304 0.000 0.899 328 D CB -0.357 40.411 40.800 -0.052 0.000 0.907 328 D HN 0.093 nan 8.370 nan 0.000 0.514 329 L N 0.696 121.728 121.223 -0.319 0.000 2.121 329 L HA 0.120 4.460 4.340 0.000 0.000 0.200 329 L C 2.507 178.976 176.870 -0.667 0.000 1.077 329 L CA 0.696 55.309 54.840 -0.378 0.000 0.766 329 L CB -1.170 40.662 42.059 -0.377 0.000 0.931 329 L HN 0.020 nan 8.230 nan 0.000 0.452 330 L N -0.438 120.248 121.223 -0.894 0.000 2.085 330 L HA -0.396 3.944 4.340 0.000 0.000 0.218 330 L C 2.451 178.858 176.870 -0.772 0.000 1.080 330 L CA 2.083 56.335 54.840 -0.979 0.000 0.776 330 L CB -0.483 41.261 42.059 -0.525 0.000 0.891 330 L HN 0.535 nan 8.230 nan 0.000 0.437 331 H N -2.437 116.234 119.070 -0.666 0.000 2.489 331 H HA -0.213 4.343 4.556 0.000 0.000 0.295 331 H C 1.642 176.643 175.328 -0.545 0.000 1.082 331 H CA 1.228 56.871 56.048 -0.675 0.000 1.295 331 H CB -0.039 29.450 29.762 -0.456 0.000 1.380 331 H HN 0.456 nan 8.280 nan 0.000 0.548 332 Y N 0.469 120.636 120.300 -0.221 0.000 2.583 332 Y HA -0.118 4.432 4.550 0.000 0.000 0.293 332 Y C 2.584 178.411 175.900 -0.121 0.000 1.157 332 Y CA 0.490 58.521 58.100 -0.114 0.000 1.315 332 Y CB 0.233 38.655 38.460 -0.064 0.000 1.021 332 Y HN 0.282 nan 8.280 nan 0.000 0.536 333 Q N -0.623 119.101 119.800 -0.127 0.000 2.165 333 Q HA -0.065 4.275 4.340 0.000 0.000 0.197 333 Q C -0.164 175.926 176.000 0.151 0.000 0.952 333 Q CA 0.226 56.018 55.803 -0.018 0.000 0.848 333 Q CB 0.022 28.714 28.738 -0.076 0.000 0.931 333 Q HN 0.247 nan 8.270 nan 0.000 0.470 334 Y N 0.580 120.933 120.300 0.088 0.000 2.811 334 Y HA -0.014 4.536 4.550 0.000 0.000 0.334 334 Y C -0.226 175.766 175.900 0.154 0.000 1.247 334 Y CA -0.322 57.842 58.100 0.107 0.000 1.526 334 Y CB -0.263 38.206 38.460 0.015 0.000 1.284 334 Y HN 0.120 nan 8.280 nan 0.000 0.586 335 F N 4.650 124.739 119.950 0.232 0.000 2.420 335 F HA 0.696 5.223 4.527 0.000 0.000 0.342 335 F C -0.916 174.973 175.800 0.148 0.000 1.113 335 F CA -1.167 56.923 58.000 0.149 0.000 1.059 335 F CB 0.449 39.516 39.000 0.111 0.000 1.128 335 F HN 0.296 nan 8.300 nan 0.000 0.475 336 I N 5.508 125.569 120.570 -0.848 0.000 2.619 336 I HA 0.632 4.802 4.170 0.000 0.000 0.292 336 I C -1.049 174.616 176.117 -0.754 0.000 1.100 336 I CA -1.104 59.827 61.300 -0.615 0.000 1.043 336 I CB 2.050 39.922 38.000 -0.214 0.000 1.239 336 I HN 0.770 nan 8.210 nan 0.000 0.420 337 A N 3.628 126.207 122.820 -0.400 0.000 2.343 337 A HA 0.827 5.147 4.320 0.000 0.000 0.308 337 A C 0.156 177.781 177.584 0.069 0.000 1.092 337 A CA -0.238 51.719 52.037 -0.133 0.000 0.751 337 A CB 1.622 20.620 19.000 -0.002 0.000 1.203 337 A HN 0.897 nan 8.150 nan 0.000 0.452 338 A N 1.545 124.403 122.820 0.062 0.000 2.229 338 A HA 0.212 4.532 4.320 0.000 0.000 0.211 338 A C 0.933 178.588 177.584 0.118 0.000 1.193 338 A CA 0.912 53.004 52.037 0.092 0.000 0.879 338 A CB 0.090 19.115 19.000 0.041 0.000 0.911 338 A HN 0.739 nan 8.150 nan 0.000 0.492 339 D N -1.945 118.534 120.400 0.131 0.000 2.328 339 D HA -0.021 4.619 4.640 0.000 0.000 0.221 339 D C 0.161 176.579 176.300 0.197 0.000 1.072 339 D CA -0.291 53.785 54.000 0.127 0.000 0.850 339 D CB -0.206 40.653 40.800 0.098 0.000 0.922 339 D HN 0.445 nan 8.370 nan 0.000 0.516 340 W N 2.770 124.086 121.300 0.025 0.000 2.316 340 W HA 0.335 4.995 4.660 -0.000 0.000 0.311 340 W C -1.937 174.592 176.519 0.016 0.000 1.217 340 W CA -2.556 54.800 57.345 0.020 0.000 1.199 340 W CB 1.303 30.776 29.460 0.023 0.000 1.202 340 W HN -0.248 nan 8.180 nan 0.000 0.528 341 P HA -0.069 nan 4.420 nan 0.000 0.226 341 P C 1.385 178.228 177.300 -0.762 0.000 1.146 341 P CA 1.593 64.430 63.100 -0.439 0.000 0.773 341 P CB 0.096 31.601 31.700 -0.326 0.000 0.772 342 G N -1.594 106.201 108.800 -1.674 0.000 2.920 342 G HA2 0.375 4.335 3.960 0.000 0.000 0.208 342 G HA3 0.375 4.335 3.960 0.000 0.000 0.208 342 G C 0.766 175.255 174.900 -0.686 0.000 1.159 342 G CA 0.386 44.412 45.100 -1.790 0.000 0.784 342 G HN 0.563 nan 8.290 nan 0.000 0.535 343 G N -0.537 108.084 108.800 -0.298 0.000 2.500 343 G HA2 -0.147 3.813 3.960 0.000 0.000 0.209 343 G HA3 -0.147 3.813 3.960 0.000 0.000 0.209 343 G C -0.357 174.678 174.900 0.226 0.000 1.283 343 G CA -0.649 44.454 45.100 0.005 0.000 0.960 343 G HN 0.522 nan 8.290 nan 0.000 0.528 344 L N 0.360 121.709 121.223 0.211 0.000 2.410 344 L HA 0.571 4.911 4.340 0.000 0.000 0.273 344 L C -0.064 177.029 176.870 0.372 0.000 1.152 344 L CA -0.243 54.756 54.840 0.264 0.000 0.855 344 L CB 0.743 42.924 42.059 0.203 0.000 1.129 344 L HN 0.623 nan 8.230 nan 0.000 0.463 345 Y N 5.369 125.804 120.300 0.225 0.000 2.396 345 Y HA 0.586 5.136 4.550 0.000 0.000 0.332 345 Y C -0.998 174.963 175.900 0.103 0.000 1.034 345 Y CA -1.208 56.964 58.100 0.121 0.000 1.057 345 Y CB 1.477 40.052 38.460 0.192 0.000 1.220 345 Y HN 0.421 nan 8.280 nan 0.000 0.440 346 F N 2.324 122.050 119.950 -0.374 0.000 2.626 346 F HA 0.886 5.413 4.527 0.001 0.000 0.311 346 F C -1.348 174.243 175.800 -0.350 0.000 1.088 346 F CA -0.928 56.913 58.000 -0.265 0.000 0.949 346 F CB 1.825 40.694 39.000 -0.219 0.000 1.322 346 F HN 0.408 nan 8.300 nan 0.000 0.461 347 S N 0.572 116.341 115.700 0.116 0.000 2.543 347 S HA 0.552 5.022 4.470 0.000 0.000 0.271 347 S C -2.895 171.841 174.600 0.227 0.000 1.148 347 S CA -1.263 56.980 58.200 0.071 0.000 0.914 347 S CB 2.202 65.394 63.200 -0.012 0.000 1.096 347 S HN 0.416 nan 8.310 nan 0.000 0.471 348 P HA 0.046 nan 4.420 nan 0.000 0.217 348 P C 0.953 178.466 177.300 0.354 0.000 1.151 348 P CA 1.415 64.696 63.100 0.302 0.000 0.828 348 P CB -0.108 31.720 31.700 0.214 0.000 0.788 349 T N -5.061 109.654 114.554 0.268 0.000 2.735 349 T HA 0.318 4.668 4.350 0.000 0.000 0.262 349 T C 0.790 175.720 174.700 0.383 0.000 0.955 349 T CA -0.506 61.777 62.100 0.304 0.000 1.022 349 T CB -0.244 68.745 68.868 0.202 0.000 1.455 349 T HN -0.283 nan 8.240 nan 0.000 0.583 350 F N 1.650 121.653 119.950 0.087 0.000 2.146 350 F HA 0.390 4.917 4.527 -0.000 0.000 0.298 350 F C 2.031 177.846 175.800 0.024 0.000 1.096 350 F CA 0.217 58.253 58.000 0.061 0.000 1.275 350 F CB -1.125 37.923 39.000 0.081 0.000 1.008 350 F HN 0.729 nan 8.300 nan 0.000 0.480 351 A N -0.363 122.600 122.820 0.238 0.000 2.332 351 A HA 0.517 4.837 4.320 0.000 0.000 0.258 351 A C 1.385 179.011 177.584 0.069 0.000 1.087 351 A CA 0.205 52.315 52.037 0.123 0.000 0.802 351 A CB -0.120 18.937 19.000 0.095 0.000 1.042 351 A HN 0.369 nan 8.150 nan 0.000 0.489 352 G N -0.021 108.812 108.800 0.055 0.000 2.618 352 G HA2 0.274 4.234 3.960 0.000 0.000 0.222 352 G HA3 0.274 4.234 3.960 0.000 0.000 0.222 352 G C 0.519 175.410 174.900 -0.014 0.000 1.520 352 G CA 0.525 45.654 45.100 0.048 0.000 0.930 352 G HN 0.738 nan 8.290 nan 0.000 0.547 353 S N 1.141 116.845 115.700 0.006 0.000 2.531 353 S HA 0.469 4.939 4.470 0.000 0.000 0.279 353 S C 0.051 174.643 174.600 -0.013 0.000 1.305 353 S CA -0.005 58.184 58.200 -0.017 0.000 1.058 353 S CB 0.800 64.009 63.200 0.016 0.000 0.899 353 S HN 0.334 nan 8.310 nan 0.000 0.493 354 R N 2.215 122.693 120.500 -0.037 0.000 2.892 354 R HA 0.450 4.790 4.340 0.000 0.000 0.265 354 R C -3.015 173.256 176.300 -0.049 0.000 1.025 354 R CA -2.440 53.646 56.100 -0.023 0.000 0.982 354 R CB 0.843 31.134 30.300 -0.015 0.000 1.185 354 R HN 0.274 nan 8.270 nan 0.000 0.484 355 P HA 0.108 nan 4.420 nan 0.000 0.273 355 P C 0.521 177.791 177.300 -0.050 0.000 1.428 355 P CA -0.044 63.041 63.100 -0.025 0.000 0.995 355 P CB 0.717 32.447 31.700 0.049 0.000 1.286 356 G N 3.327 112.042 108.800 -0.142 0.000 2.450 356 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 356 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 356 G C 1.447 176.305 174.900 -0.070 0.000 1.130 356 G CA 0.760 45.783 45.100 -0.129 0.000 0.760 356 G HN 0.470 nan 8.290 nan 0.000 0.557 357 A N 0.577 123.320 122.820 -0.128 0.000 1.972 357 A HA 0.090 4.410 4.320 0.000 0.000 0.219 357 A C 2.371 179.979 177.584 0.040 0.000 1.169 357 A CA 1.141 53.104 52.037 -0.123 0.000 0.635 357 A CB -0.293 18.436 19.000 -0.452 0.000 0.810 357 A HN 0.378 nan 8.150 nan 0.000 0.446 358 L N -0.733 120.544 121.223 0.091 0.000 2.217 358 L HA -0.098 4.242 4.340 0.000 0.000 0.211 358 L C 2.643 179.554 176.870 0.067 0.000 1.107 358 L CA 1.209 56.106 54.840 0.094 0.000 0.783 358 L CB -0.493 41.618 42.059 0.086 0.000 0.919 358 L HN 0.301 nan 8.230 nan 0.000 0.442 359 S N 0.210 115.952 115.700 0.070 0.000 2.402 359 S HA -0.104 4.366 4.470 0.000 0.000 0.229 359 S C 2.220 176.887 174.600 0.113 0.000 1.021 359 S CA 1.118 59.382 58.200 0.107 0.000 0.974 359 S CB -0.104 63.170 63.200 0.122 0.000 0.800 359 S HN 0.491 nan 8.310 nan 0.000 0.484 360 A N 1.690 124.535 122.820 0.041 0.000 1.873 360 A HA -0.120 4.200 4.320 0.000 0.000 0.215 360 A C 2.446 179.975 177.584 -0.092 0.000 1.186 360 A CA 2.100 54.023 52.037 -0.191 0.000 0.616 360 A CB -1.460 17.423 19.000 -0.194 0.000 0.823 360 A HN 0.623 nan 8.150 nan 0.000 0.442 361 T N -2.169 112.362 114.554 -0.037 0.000 2.833 361 T HA 0.077 4.427 4.350 0.000 0.000 0.269 361 T C 1.861 176.571 174.700 0.018 0.000 1.054 361 T CA 1.659 63.727 62.100 -0.054 0.000 1.135 361 T CB -0.475 68.368 68.868 -0.041 0.000 0.869 361 T HN 0.530 nan 8.240 nan 0.000 0.466 362 A N 0.528 123.392 122.820 0.074 0.000 1.873 362 A HA 0.079 4.399 4.320 0.000 0.000 0.215 362 A C 2.057 179.748 177.584 0.178 0.000 1.186 362 A CA 1.303 53.407 52.037 0.111 0.000 0.616 362 A CB -1.437 17.628 19.000 0.109 0.000 0.823 362 A HN 0.754 nan 8.150 nan 0.000 0.442 363 W N 0.739 122.029 121.300 -0.016 0.000 2.335 363 W HA -0.154 4.506 4.660 0.000 0.000 0.311 363 W C 2.431 178.943 176.519 -0.013 0.000 1.213 363 W CA 2.493 59.831 57.345 -0.012 0.000 1.274 363 W CB -0.221 29.157 29.460 -0.137 0.000 1.148 363 W HN 0.338 nan 8.180 nan 0.000 0.498 364 A N 0.483 123.358 122.820 0.092 0.000 1.933 364 A HA -0.034 4.286 4.320 0.000 0.000 0.218 364 A C 2.052 179.696 177.584 0.101 0.000 1.175 364 A CA 2.348 54.379 52.037 -0.010 0.000 0.628 364 A CB -1.475 17.517 19.000 -0.012 0.000 0.814 364 A HN 0.428 nan 8.150 nan 0.000 0.444 365 A N -0.514 122.385 122.820 0.132 0.000 1.930 365 A HA -0.060 4.260 4.320 0.000 0.000 0.217 365 A C 2.231 179.930 177.584 0.192 0.000 1.175 365 A CA 1.641 53.822 52.037 0.241 0.000 0.627 365 A CB -0.505 18.660 19.000 0.274 0.000 0.815 365 A HN 0.531 nan 8.150 nan 0.000 0.443 366 M N -0.624 119.079 119.600 0.171 0.000 2.175 366 M HA -0.046 4.434 4.480 0.000 0.000 0.264 366 M C 2.017 178.369 176.300 0.087 0.000 1.063 366 M CA 1.214 56.670 55.300 0.260 0.000 1.119 366 M CB -0.460 32.303 32.600 0.270 0.000 1.377 366 M HN 0.344 nan 8.290 nan 0.000 0.415 367 L N -0.244 120.903 121.223 -0.127 0.000 2.109 367 L HA -0.128 4.212 4.340 0.000 0.000 0.207 367 L C 2.772 179.570 176.870 -0.120 0.000 1.086 367 L CA 1.381 56.102 54.840 -0.198 0.000 0.760 367 L CB -0.740 41.034 42.059 -0.475 0.000 0.910 367 L HN 0.407 nan 8.230 nan 0.000 0.437 368 S N -0.500 115.151 115.700 -0.081 0.000 2.453 368 S HA -0.067 4.403 4.470 0.000 0.000 0.231 368 S C 1.766 176.281 174.600 -0.141 0.000 1.005 368 S CA 0.666 58.787 58.200 -0.132 0.000 0.949 368 S CB -0.146 62.947 63.200 -0.179 0.000 0.774 368 S HN 0.350 nan 8.310 nan 0.000 0.510 369 L N 0.705 121.847 121.223 -0.134 0.000 2.262 369 L HA 0.384 4.724 4.340 0.000 0.000 0.197 369 L C 1.616 178.368 176.870 -0.197 0.000 1.073 369 L CA 0.563 55.248 54.840 -0.258 0.000 0.800 369 L CB -1.047 40.669 42.059 -0.572 0.000 0.987 369 L HN 0.600 nan 8.230 nan 0.000 0.470 370 G N 0.267 109.033 108.800 -0.056 0.000 2.894 370 G HA2 -0.298 3.662 3.960 0.000 0.000 0.247 370 G HA3 -0.298 3.662 3.960 0.000 0.000 0.247 370 G C 0.377 175.285 174.900 0.013 0.000 1.442 370 G CA 0.217 45.339 45.100 0.036 0.000 0.897 370 G HN 0.361 nan 8.290 nan 0.000 0.550 371 E N -0.059 120.145 120.200 0.007 0.000 2.209 371 E HA -0.144 4.207 4.350 0.000 0.000 0.196 371 E C 2.245 178.657 176.600 -0.314 0.000 0.993 371 E CA 1.482 57.759 56.400 -0.205 0.000 0.819 371 E CB 0.031 29.752 29.700 0.035 0.000 0.745 371 E HN 0.679 nan 8.360 nan 0.000 0.477 372 E N -0.118 119.978 120.200 -0.172 0.000 2.015 372 E HA -0.127 4.224 4.350 0.000 0.000 0.191 372 E C 2.238 178.705 176.600 -0.222 0.000 0.991 372 E CA 0.896 57.198 56.400 -0.163 0.000 0.802 372 E CB -0.204 29.432 29.700 -0.106 0.000 0.759 372 E HN 0.297 nan 8.360 nan 0.000 0.447 373 G N -0.262 108.384 108.800 -0.258 0.000 2.450 373 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 373 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 373 G C 1.134 175.798 174.900 -0.393 0.000 1.130 373 G CA 0.838 45.744 45.100 -0.323 0.000 0.760 373 G HN 0.260 nan 8.290 nan 0.000 0.557 374 Y N -0.825 119.253 120.300 -0.370 0.000 2.206 374 Y HA 0.082 4.632 4.550 0.000 0.000 0.292 374 Y C 2.638 178.187 175.900 -0.585 0.000 1.123 374 Y CA 0.054 57.835 58.100 -0.531 0.000 1.142 374 Y CB -0.158 37.651 38.460 -1.086 0.000 1.006 374 Y HN 0.090 nan 8.280 nan 0.000 0.518 375 L N 0.814 121.743 121.223 -0.491 0.000 2.042 375 L HA -0.265 4.075 4.340 0.000 0.000 0.210 375 L C 1.799 178.613 176.870 -0.093 0.000 1.076 375 L CA 2.063 56.783 54.840 -0.199 0.000 0.749 375 L CB -1.078 40.902 42.059 -0.130 0.000 0.893 375 L HN 0.263 nan 8.230 nan 0.000 0.432 376 D N -1.277 119.046 120.400 -0.129 0.000 2.084 376 D HA -0.147 4.494 4.640 0.000 0.000 0.196 376 D C 2.158 178.404 176.300 -0.091 0.000 0.985 376 D CA 1.428 55.370 54.000 -0.097 0.000 0.826 376 D CB 0.043 40.772 40.800 -0.119 0.000 0.978 376 D HN 0.323 nan 8.370 nan 0.000 0.456 377 A N -0.456 122.290 122.820 -0.123 0.000 1.892 377 A HA -0.211 4.109 4.320 0.000 0.000 0.218 377 A C 2.402 179.970 177.584 -0.025 0.000 1.188 377 A CA 2.492 54.465 52.037 -0.108 0.000 0.631 377 A CB -1.306 17.609 19.000 -0.142 0.000 0.822 377 A HN 0.356 nan 8.150 nan 0.000 0.447 378 T N -0.910 113.648 114.554 0.006 0.000 2.759 378 T HA -0.172 4.178 4.350 0.000 0.000 0.269 378 T C 2.054 176.716 174.700 -0.062 0.000 1.042 378 T CA 1.523 63.600 62.100 -0.037 0.000 1.140 378 T CB -0.245 68.648 68.868 0.041 0.000 0.864 378 T HN 0.533 nan 8.240 nan 0.000 0.455 379 R N 0.861 121.355 120.500 -0.010 0.000 2.066 379 R HA -0.001 4.339 4.340 0.000 0.000 0.232 379 R C 2.523 178.831 176.300 0.013 0.000 1.131 379 R CA 1.186 57.302 56.100 0.027 0.000 0.955 379 R CB -0.085 30.241 30.300 0.043 0.000 0.851 379 R HN 0.321 nan 8.270 nan 0.000 0.432 380 R N 0.048 120.542 120.500 -0.010 0.000 2.120 380 R HA -0.074 4.266 4.340 0.000 0.000 0.234 380 R C 2.297 178.600 176.300 0.006 0.000 1.123 380 R CA 1.429 57.524 56.100 -0.007 0.000 0.975 380 R CB -0.221 30.058 30.300 -0.035 0.000 0.866 380 R HN 0.323 nan 8.270 nan 0.000 0.446 381 I N 0.498 121.063 120.570 -0.009 0.000 2.235 381 I HA -0.233 3.937 4.170 0.000 0.000 0.241 381 I C 2.109 178.224 176.117 -0.004 0.000 1.085 381 I CA 1.133 62.439 61.300 0.009 0.000 1.378 381 I CB -0.183 37.796 38.000 -0.034 0.000 1.076 381 I HN 0.113 nan 8.210 nan 0.000 0.415 382 L N 0.314 121.494 121.223 -0.072 0.000 2.191 382 L HA -0.226 4.114 4.340 0.000 0.000 0.212 382 L C 2.624 179.517 176.870 0.038 0.000 1.103 382 L CA 1.132 55.922 54.840 -0.083 0.000 0.769 382 L CB -0.537 41.332 42.059 -0.316 0.000 0.908 382 L HN 0.402 nan 8.230 nan 0.000 0.438 383 Q N 0.292 120.128 119.800 0.060 0.000 2.016 383 Q HA -0.217 4.123 4.340 0.000 0.000 0.200 383 Q C 2.354 178.388 176.000 0.058 0.000 0.978 383 Q CA 1.803 57.653 55.803 0.079 0.000 0.833 383 Q CB -0.080 28.695 28.738 0.062 0.000 0.895 383 Q HN 0.496 nan 8.270 nan 0.000 0.427 384 A N 0.722 123.570 122.820 0.046 0.000 1.978 384 A HA -0.148 4.172 4.320 0.000 0.000 0.220 384 A C 2.199 179.794 177.584 0.018 0.000 1.170 384 A CA 1.713 53.773 52.037 0.038 0.000 0.636 384 A CB -0.881 18.151 19.000 0.054 0.000 0.810 384 A HN 0.569 nan 8.150 nan 0.000 0.448 385 A N 0.219 123.056 122.820 0.028 0.000 1.832 385 A HA -0.169 4.152 4.320 0.000 0.000 0.214 385 A C 1.775 179.368 177.584 0.015 0.000 1.200 385 A CA 1.888 53.933 52.037 0.014 0.000 0.610 385 A CB -0.873 18.161 19.000 0.058 0.000 0.842 385 A HN 0.403 nan 8.150 nan 0.000 0.444 386 D N -1.010 119.421 120.400 0.052 0.000 2.190 386 D HA -0.163 4.477 4.640 0.000 0.000 0.200 386 D C 2.034 178.358 176.300 0.040 0.000 0.992 386 D CA 1.133 55.171 54.000 0.063 0.000 0.854 386 D CB -0.223 40.643 40.800 0.110 0.000 0.936 386 D HN 0.415 nan 8.370 nan 0.000 0.462 387 R N 0.047 120.569 120.500 0.035 0.000 2.119 387 R HA 0.020 4.360 4.340 0.000 0.000 0.222 387 R C 2.256 178.571 176.300 0.025 0.000 1.088 387 R CA 0.341 56.460 56.100 0.032 0.000 0.984 387 R CB -0.258 30.063 30.300 0.036 0.000 0.884 387 R HN 0.268 nan 8.270 nan 0.000 0.447 388 L N 0.988 122.212 121.223 0.002 0.000 2.131 388 L HA -0.071 4.269 4.340 0.000 0.000 0.206 388 L C 1.897 178.770 176.870 0.005 0.000 1.087 388 L CA 1.348 56.182 54.840 -0.011 0.000 0.767 388 L CB -0.067 41.915 42.059 -0.129 0.000 0.917 388 L HN 0.020 nan 8.230 nan 0.000 0.441 389 K N 0.117 120.510 120.400 -0.012 0.000 2.097 389 K HA -0.090 4.230 4.320 0.000 0.000 0.205 389 K C 2.118 178.720 176.600 0.004 0.000 1.050 389 K CA 1.203 57.482 56.287 -0.013 0.000 0.938 389 K CB -0.312 32.177 32.500 -0.018 0.000 0.718 389 K HN 0.446 nan 8.250 nan 0.000 0.442 390 A N 1.520 124.348 122.820 0.014 0.000 1.902 390 A HA -0.097 4.223 4.320 0.000 0.000 0.217 390 A C 2.453 180.049 177.584 0.020 0.000 1.181 390 A CA 1.898 53.945 52.037 0.016 0.000 0.623 390 A CB -1.164 17.849 19.000 0.020 0.000 0.818 390 A HN 0.425 nan 8.150 nan 0.000 0.443 391 G N -1.040 107.779 108.800 0.032 0.000 2.443 391 G HA2 -0.002 3.959 3.960 0.000 0.000 0.219 391 G HA3 -0.002 3.959 3.960 0.000 0.000 0.219 391 G C 1.404 176.327 174.900 0.038 0.000 1.131 391 G CA 1.167 46.292 45.100 0.041 0.000 0.775 391 G HN 0.321 nan 8.290 nan 0.000 0.547 392 V N 0.464 120.401 119.914 0.038 0.000 2.379 392 V HA -0.042 4.078 4.120 0.000 0.000 0.243 392 V C 2.841 178.935 176.094 -0.000 0.000 1.035 392 V CA 1.319 63.635 62.300 0.026 0.000 1.035 392 V CB -0.330 31.508 31.823 0.025 0.000 0.673 392 V HN 0.287 nan 8.190 nan 0.000 0.457 393 R N 0.620 121.117 120.500 -0.005 0.000 2.120 393 R HA -0.102 4.238 4.340 0.000 0.000 0.234 393 R C 2.386 178.682 176.300 -0.005 0.000 1.123 393 R CA 1.360 57.454 56.100 -0.010 0.000 0.975 393 R CB -0.644 29.650 30.300 -0.010 0.000 0.866 393 R HN 0.512 nan 8.270 nan 0.000 0.446 394 A N 1.778 124.598 122.820 0.001 0.000 1.940 394 A HA -0.100 4.220 4.320 0.000 0.000 0.219 394 A C 1.312 178.895 177.584 -0.002 0.000 1.176 394 A CA 0.841 52.879 52.037 0.002 0.000 0.631 394 A CB -0.380 18.625 19.000 0.007 0.000 0.814 394 A HN 0.146 nan 8.150 nan 0.000 0.446 395 I N 0.453 121.020 120.570 -0.004 0.000 2.471 395 I HA 0.088 4.258 4.170 0.000 0.000 0.286 395 I C -1.452 174.659 176.117 -0.011 0.000 1.079 395 I CA -1.685 59.610 61.300 -0.008 0.000 1.398 395 I CB 1.265 39.257 38.000 -0.013 0.000 1.403 395 I HN 0.073 nan 8.210 nan 0.000 0.530 396 P HA -0.133 nan 4.420 nan 0.000 0.214 396 P C 1.299 178.591 177.300 -0.013 0.000 1.163 396 P CA 1.282 64.376 63.100 -0.010 0.000 0.883 396 P CB 0.208 31.904 31.700 -0.008 0.000 0.788 397 S N -0.923 114.769 115.700 -0.013 0.000 2.461 397 S HA 0.034 4.504 4.470 0.000 0.000 0.228 397 S C 0.935 175.522 174.600 -0.021 0.000 1.005 397 S CA 0.515 58.707 58.200 -0.014 0.000 0.942 397 S CB -0.662 62.532 63.200 -0.010 0.000 0.776 397 S HN 0.035 nan 8.310 nan 0.000 0.514 398 L N 2.241 123.450 121.223 -0.024 0.000 2.357 398 L HA 0.447 4.787 4.340 0.000 0.000 0.273 398 L C 0.059 176.902 176.870 -0.046 0.000 1.080 398 L CA -0.577 54.240 54.840 -0.038 0.000 0.803 398 L CB 0.817 42.856 42.059 -0.033 0.000 1.174 398 L HN 0.150 nan 8.230 nan 0.000 0.443 399 K N 1.585 121.944 120.400 -0.068 0.000 2.443 399 K HA 0.710 5.030 4.320 0.000 0.000 0.251 399 K C -1.230 175.305 176.600 -0.109 0.000 0.972 399 K CA -0.814 55.431 56.287 -0.069 0.000 0.833 399 K CB 2.229 34.699 32.500 -0.050 0.000 1.317 399 K HN 0.368 nan 8.250 nan 0.000 0.441 400 I N 2.310 122.820 120.570 -0.099 0.000 2.428 400 I HA 0.223 4.393 4.170 0.000 0.000 0.296 400 I C -0.328 175.703 176.117 -0.144 0.000 0.985 400 I CA -1.177 60.040 61.300 -0.138 0.000 1.260 400 I CB 1.349 39.283 38.000 -0.109 0.000 1.389 400 I HN 0.405 nan 8.210 nan 0.000 0.484 401 L N 5.956 127.032 121.223 -0.246 0.000 2.281 401 L HA 0.407 4.747 4.340 0.000 0.000 0.285 401 L C 1.006 177.744 176.870 -0.219 0.000 1.074 401 L CA -0.006 54.601 54.840 -0.389 0.000 0.817 401 L CB 0.279 41.809 42.059 -0.882 0.000 1.168 401 L HN 0.954 nan 8.230 nan 0.000 0.434 402 G N 3.785 112.625 108.800 0.066 0.000 2.601 402 G HA2 -0.316 3.644 3.960 0.000 0.000 0.261 402 G HA3 -0.316 3.644 3.960 0.000 0.000 0.261 402 G C -0.336 174.567 174.900 0.005 0.000 1.289 402 G CA -0.025 45.138 45.100 0.104 0.000 0.920 402 G HN 0.735 nan 8.290 nan 0.000 0.571 403 D N 1.528 121.926 120.400 -0.002 0.000 2.434 403 D HA 0.586 5.226 4.640 0.000 0.000 0.275 403 D C -2.054 174.222 176.300 -0.039 0.000 1.172 403 D CA -1.144 52.846 54.000 -0.017 0.000 0.916 403 D CB 0.780 41.581 40.800 0.003 0.000 1.041 403 D HN 0.300 nan 8.370 nan 0.000 0.501 404 P HA 0.230 nan 4.420 nan 0.000 0.277 404 P C 0.542 177.793 177.300 -0.082 0.000 1.240 404 P CA -0.488 62.528 63.100 -0.140 0.000 0.798 404 P CB 1.493 33.070 31.700 -0.205 0.000 0.979 405 L N 0.225 121.406 121.223 -0.071 0.000 2.221 405 L HA 0.182 4.522 4.340 0.000 0.000 0.202 405 L C 1.476 178.447 176.870 0.168 0.000 1.074 405 L CA 1.037 55.927 54.840 0.082 0.000 0.795 405 L CB -0.311 41.873 42.059 0.209 0.000 0.960 405 L HN 0.668 nan 8.230 nan 0.000 0.458 406 W N -3.705 117.489 121.300 -0.177 0.000 1.686 406 W HA 0.458 5.118 4.660 0.000 0.000 0.209 406 W C -0.833 175.588 176.519 -0.164 0.000 0.828 406 W CA -0.377 56.868 57.345 -0.167 0.000 0.960 406 W CB 0.147 29.495 29.460 -0.186 0.000 0.883 406 W HN -0.380 nan 8.180 nan 0.000 0.533 407 V N 5.250 124.687 119.914 -0.795 0.000 2.294 407 V HA 0.266 4.386 4.120 0.000 0.000 0.272 407 V C -0.076 175.707 176.094 -0.519 0.000 1.027 407 V CA -0.544 61.326 62.300 -0.718 0.000 0.823 407 V CB 0.452 31.721 31.823 -0.924 0.000 1.030 407 V HN -0.033 nan 8.190 nan 0.000 0.457 408 I N 4.375 124.711 120.570 -0.390 0.000 2.297 408 I HA 0.485 4.655 4.170 0.000 0.000 0.291 408 I C 0.693 176.649 176.117 -0.269 0.000 1.033 408 I CA -0.464 60.663 61.300 -0.288 0.000 1.253 408 I CB 1.109 38.972 38.000 -0.228 0.000 1.396 408 I HN 0.591 nan 8.210 nan 0.000 0.476 409 A N 7.135 129.805 122.820 -0.249 0.000 2.294 409 A HA 0.517 4.837 4.320 0.000 0.000 0.316 409 A C -0.176 177.203 177.584 -0.341 0.000 1.359 409 A CA -0.515 51.382 52.037 -0.233 0.000 0.956 409 A CB 0.713 19.654 19.000 -0.097 0.000 1.155 409 A HN 0.602 nan 8.150 nan 0.000 0.544 410 V N 2.817 122.404 119.914 -0.545 0.000 2.394 410 V HA 0.850 4.970 4.120 0.000 0.000 0.282 410 V C 0.125 175.928 176.094 -0.486 0.000 1.031 410 V CA 0.276 62.254 62.300 -0.536 0.000 0.881 410 V CB 0.821 32.278 31.823 -0.610 0.000 0.982 410 V HN 1.377 nan 8.190 nan 0.000 0.451 411 A N 4.707 127.355 122.820 -0.287 0.000 2.437 411 A HA 0.958 5.278 4.320 0.000 0.000 0.288 411 A C -0.335 177.171 177.584 -0.130 0.000 1.201 411 A CA -0.497 51.417 52.037 -0.206 0.000 0.795 411 A CB 2.116 21.007 19.000 -0.182 0.000 1.359 411 A HN 1.343 nan 8.150 nan 0.000 0.435 412 S N -1.331 114.308 115.700 -0.102 0.000 2.536 412 S HA 0.451 4.921 4.470 0.000 0.000 0.271 412 S C -0.767 173.802 174.600 -0.051 0.000 1.134 412 S CA -0.562 57.599 58.200 -0.064 0.000 0.897 412 S CB 1.398 64.570 63.200 -0.046 0.000 1.094 412 S HN 0.585 nan 8.310 nan 0.000 0.473 413 D N 2.347 122.727 120.400 -0.034 0.000 2.301 413 D HA 0.078 4.718 4.640 0.000 0.000 0.206 413 D C 1.120 177.410 176.300 -0.016 0.000 0.979 413 D CA 0.831 54.818 54.000 -0.022 0.000 0.874 413 D CB 0.439 41.229 40.800 -0.017 0.000 0.968 413 D HN 0.694 nan 8.370 nan 0.000 0.510 414 E N 0.007 120.198 120.200 -0.015 0.000 2.162 414 E HA 0.151 4.501 4.350 0.000 0.000 0.193 414 E C 0.703 177.300 176.600 -0.004 0.000 0.953 414 E CA 0.223 56.619 56.400 -0.008 0.000 0.849 414 E CB 0.742 30.438 29.700 -0.007 0.000 0.810 414 E HN 0.105 nan 8.360 nan 0.000 0.470 415 L N 1.163 122.382 121.223 -0.008 0.000 2.365 415 L HA 0.296 4.636 4.340 0.000 0.000 0.267 415 L C 0.171 177.036 176.870 -0.008 0.000 1.033 415 L CA -1.047 53.793 54.840 -0.001 0.000 0.802 415 L CB 0.545 42.606 42.059 0.002 0.000 1.267 415 L HN -0.057 nan 8.230 nan 0.000 0.457 416 N N 1.071 119.777 118.700 0.009 0.000 2.508 416 N HA 0.035 4.775 4.740 0.000 0.000 0.253 416 N C 0.637 176.138 175.510 -0.015 0.000 1.145 416 N CA -0.044 53.014 53.050 0.012 0.000 0.973 416 N CB 0.405 38.932 38.487 0.068 0.000 1.305 416 N HN 0.566 nan 8.380 nan 0.000 0.506 417 I N 4.064 124.566 120.570 -0.113 0.000 2.399 417 I HA -0.248 3.922 4.170 0.000 0.000 0.254 417 I C 0.699 176.776 176.117 -0.066 0.000 1.146 417 I CA 1.494 62.728 61.300 -0.109 0.000 1.412 417 I CB -0.305 37.577 38.000 -0.197 0.000 1.076 417 I HN 0.544 nan 8.210 nan 0.000 0.432 418 Y N -0.493 119.843 120.300 0.059 0.000 2.373 418 Y HA -0.156 4.395 4.550 0.001 0.000 0.293 418 Y C 2.582 178.495 175.900 0.021 0.000 1.129 418 Y CA 1.285 59.409 58.100 0.040 0.000 1.226 418 Y CB -0.826 37.684 38.460 0.084 0.000 1.000 418 Y HN 0.286 nan 8.280 nan 0.000 0.549 419 Q N 0.062 119.956 119.800 0.156 0.000 2.212 419 Q HA -0.050 4.290 4.340 0.000 0.000 0.199 419 Q C 2.147 178.157 176.000 0.018 0.000 0.950 419 Q CA 1.119 56.971 55.803 0.081 0.000 0.863 419 Q CB -0.428 28.352 28.738 0.069 0.000 0.944 419 Q HN 0.270 nan 8.270 nan 0.000 0.465 420 V N 0.960 120.878 119.914 0.006 0.000 2.252 420 V HA -0.352 3.768 4.120 0.000 0.000 0.249 420 V C 2.405 178.410 176.094 -0.148 0.000 1.056 420 V CA 2.313 64.586 62.300 -0.044 0.000 1.022 420 V CB -0.741 31.090 31.823 0.012 0.000 0.641 420 V HN 0.568 nan 8.190 nan 0.000 0.445 421 M N 0.008 119.502 119.600 -0.177 0.000 2.106 421 M HA -0.253 4.227 4.480 0.000 0.000 0.259 421 M C 2.178 178.373 176.300 -0.175 0.000 1.068 421 M CA 2.546 57.632 55.300 -0.357 0.000 1.100 421 M CB -0.218 32.239 32.600 -0.237 0.000 1.351 421 M HN 0.420 nan 8.290 nan 0.000 0.404 422 E N 0.465 120.638 120.200 -0.045 0.000 2.150 422 E HA -0.192 4.159 4.350 0.000 0.000 0.193 422 E C 1.691 178.276 176.600 -0.025 0.000 0.985 422 E CA 1.491 57.891 56.400 -0.001 0.000 0.814 422 E CB -0.130 29.594 29.700 0.040 0.000 0.752 422 E HN 0.512 nan 8.360 nan 0.000 0.466 423 E N -0.306 119.863 120.200 -0.052 0.000 2.150 423 E HA -0.113 4.237 4.350 0.000 0.000 0.193 423 E C 1.875 178.444 176.600 -0.051 0.000 0.985 423 E CA 0.799 57.167 56.400 -0.052 0.000 0.814 423 E CB -0.145 29.517 29.700 -0.063 0.000 0.752 423 E HN 0.421 nan 8.360 nan 0.000 0.466 424 M N 0.061 119.599 119.600 -0.104 0.000 2.156 424 M HA 0.001 4.481 4.480 0.000 0.000 0.264 424 M C 2.366 178.749 176.300 0.138 0.000 1.067 424 M CA 1.005 56.266 55.300 -0.064 0.000 1.131 424 M CB -1.026 31.391 32.600 -0.304 0.000 1.368 424 M HN 0.007 nan 8.290 nan 0.000 0.416 425 A N 0.629 123.483 122.820 0.058 0.000 1.978 425 A HA -0.045 4.275 4.320 0.000 0.000 0.220 425 A C 2.391 179.998 177.584 0.039 0.000 1.170 425 A CA 1.914 53.996 52.037 0.076 0.000 0.636 425 A CB -1.453 17.575 19.000 0.047 0.000 0.810 425 A HN 0.543 nan 8.150 nan 0.000 0.448 426 G N -0.611 108.204 108.800 0.025 0.000 2.450 426 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 426 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 426 G C 1.458 176.355 174.900 -0.004 0.000 1.130 426 G CA 0.665 45.765 45.100 0.001 0.000 0.760 426 G HN 0.477 nan 8.290 nan 0.000 0.557 427 R N 0.020 120.555 120.500 0.058 0.000 2.334 427 R HA 0.216 4.557 4.340 0.000 0.000 0.216 427 R C 1.559 177.760 176.300 -0.165 0.000 0.905 427 R CA 0.606 56.737 56.100 0.051 0.000 1.064 427 R CB 0.097 30.542 30.300 0.242 0.000 1.046 427 R HN 0.449 nan 8.270 nan 0.000 0.508 428 G N 0.296 108.972 108.800 -0.207 0.000 2.184 428 G HA2 -0.196 3.764 3.960 0.000 0.000 0.206 428 G HA3 -0.196 3.764 3.960 0.000 0.000 0.206 428 G C -0.636 174.023 174.900 -0.400 0.000 0.995 428 G CA -0.597 44.188 45.100 -0.526 0.000 0.651 428 G HN 0.248 nan 8.290 nan 0.000 0.511 429 W N 2.388 123.691 121.300 0.004 0.000 2.388 429 W HA 0.670 5.330 4.660 0.000 0.000 0.308 429 W C 0.669 177.246 176.519 0.097 0.000 1.263 429 W CA -0.737 56.710 57.345 0.170 0.000 1.286 429 W CB 0.605 30.168 29.460 0.172 0.000 1.294 429 W HN -0.118 nan 8.180 nan 0.000 0.493 430 R N 5.217 125.909 120.500 0.320 0.000 2.408 430 R HA 0.346 4.686 4.340 0.000 0.000 0.308 430 R C -0.395 176.066 176.300 0.269 0.000 1.210 430 R CA -0.345 55.896 56.100 0.234 0.000 1.115 430 R CB -0.230 30.183 30.300 0.189 0.000 1.127 430 R HN 0.534 nan 8.270 nan 0.000 0.523 431 L N 1.575 122.923 121.223 0.208 0.000 2.331 431 L HA 0.423 4.763 4.340 0.000 0.000 0.268 431 L C 0.311 177.243 176.870 0.104 0.000 1.015 431 L CA -0.982 53.969 54.840 0.186 0.000 0.807 431 L CB 1.337 43.463 42.059 0.111 0.000 1.293 431 L HN 0.404 nan 8.230 nan 0.000 0.451 432 N N -0.340 118.395 118.700 0.057 0.000 2.426 432 N HA 0.373 5.113 4.740 0.000 0.000 0.275 432 N C -0.305 175.094 175.510 -0.185 0.000 1.019 432 N CA -0.317 52.674 53.050 -0.098 0.000 0.941 432 N CB 1.456 39.737 38.487 -0.343 0.000 1.123 432 N HN 0.716 nan 8.380 nan 0.000 0.486 433 G N 2.404 111.034 108.800 -0.285 0.000 2.338 433 G HA2 0.440 4.400 3.960 0.000 0.000 0.295 433 G HA3 0.440 4.400 3.960 0.000 0.000 0.295 433 G C -0.220 174.556 174.900 -0.205 0.000 1.132 433 G CA -0.359 44.451 45.100 -0.482 0.000 0.922 433 G HN 0.384 nan 8.290 nan 0.000 0.427 434 L N 2.320 123.485 121.223 -0.097 0.000 2.358 434 L HA 0.701 5.041 4.340 0.000 0.000 0.268 434 L C 0.625 177.547 176.870 0.086 0.000 1.032 434 L CA -1.171 53.621 54.840 -0.080 0.000 0.805 434 L CB 1.862 43.878 42.059 -0.071 0.000 1.253 434 L HN 0.802 nan 8.230 nan 0.000 0.452 435 H N -0.966 118.192 119.070 0.147 0.000 2.942 435 H HA 0.516 5.073 4.556 0.000 0.000 0.316 435 H C -0.715 174.690 175.328 0.128 0.000 1.323 435 H CA -1.265 54.888 56.048 0.176 0.000 1.144 435 H CB 1.255 31.151 29.762 0.224 0.000 1.866 435 H HN 0.324 nan 8.280 nan 0.000 0.545 436 R N 0.494 121.180 120.500 0.310 0.000 3.188 436 R HA -0.112 4.229 4.340 0.000 0.000 0.247 436 R C -2.611 173.823 176.300 0.224 0.000 0.918 436 R CA 0.455 56.673 56.100 0.196 0.000 0.629 436 R CB -1.883 28.513 30.300 0.159 0.000 1.087 436 R HN 0.513 nan 8.270 nan 0.000 0.462 437 P HA 0.389 nan 4.420 nan 0.000 0.283 437 P C -2.655 174.715 177.300 0.116 0.000 1.278 437 P CA -2.161 61.016 63.100 0.129 0.000 0.834 437 P CB 0.735 32.486 31.700 0.086 0.000 1.150 438 P HA 0.382 nan 4.420 nan 0.000 0.271 438 P C -0.886 176.305 177.300 -0.182 0.000 1.233 438 P CA 0.595 63.667 63.100 -0.046 0.000 0.764 438 P CB 0.078 31.675 31.700 -0.171 0.000 0.825 439 A N 3.312 126.027 122.820 -0.176 0.000 2.540 439 A HA 0.747 5.067 4.320 0.000 0.000 0.291 439 A C -1.707 175.825 177.584 -0.087 0.000 1.083 439 A CA -0.613 51.307 52.037 -0.194 0.000 0.650 439 A CB 0.795 19.676 19.000 -0.198 0.000 1.292 439 A HN 0.421 nan 8.150 nan 0.000 0.435 440 F N -0.226 119.641 119.950 -0.138 0.000 2.563 440 F HA 0.892 5.419 4.527 0.000 0.000 0.316 440 F C -0.578 175.194 175.800 -0.047 0.000 1.076 440 F CA -0.646 57.278 58.000 -0.127 0.000 0.921 440 F CB 1.417 40.352 39.000 -0.109 0.000 1.209 440 F HN 0.957 nan 8.300 nan 0.000 0.462 441 H N 1.798 120.877 119.070 0.015 0.000 2.679 441 H HA 0.747 5.303 4.556 0.000 0.000 0.367 441 H C -1.957 173.402 175.328 0.052 0.000 1.162 441 H CA -2.174 53.804 56.048 -0.117 0.000 1.181 441 H CB 1.490 31.103 29.762 -0.249 0.000 1.693 441 H HN 0.849 nan 8.280 nan 0.000 0.538 442 V N 2.306 122.362 119.914 0.236 0.000 2.407 442 V HA 0.772 4.892 4.120 0.000 0.000 0.291 442 V C -0.580 175.442 176.094 -0.119 0.000 1.018 442 V CA -0.218 62.159 62.300 0.129 0.000 0.842 442 V CB 0.552 32.363 31.823 -0.021 0.000 0.996 442 V HN 1.236 nan 8.190 nan 0.000 0.426 443 A N 7.878 130.666 122.820 -0.053 0.000 2.252 443 A HA 0.731 5.051 4.320 0.000 0.000 0.309 443 A C -0.361 177.311 177.584 0.147 0.000 1.285 443 A CA -0.504 51.499 52.037 -0.056 0.000 0.900 443 A CB 0.220 19.229 19.000 0.015 0.000 1.157 443 A HN 0.925 nan 8.150 nan 0.000 0.536 444 L N 2.840 124.183 121.223 0.201 0.000 2.397 444 L HA 0.499 4.839 4.340 0.000 0.000 0.271 444 L C 1.041 178.272 176.870 0.601 0.000 1.148 444 L CA -0.090 54.936 54.840 0.310 0.000 0.825 444 L CB 1.195 43.355 42.059 0.168 0.000 1.117 444 L HN 0.911 nan 8.230 nan 0.000 0.456 445 T N -1.434 113.508 114.554 0.647 0.000 2.804 445 T HA 0.343 4.694 4.350 0.000 0.000 0.290 445 T C 0.657 175.488 174.700 0.219 0.000 1.099 445 T CA -0.863 61.494 62.100 0.428 0.000 1.011 445 T CB 0.959 69.921 68.868 0.156 0.000 1.291 445 T HN 0.207 nan 8.240 nan 0.000 0.523 446 L N 0.447 121.736 121.223 0.110 0.000 2.263 446 L HA 0.042 4.383 4.340 0.000 0.000 0.216 446 L C 2.716 179.533 176.870 -0.089 0.000 1.111 446 L CA 1.359 56.155 54.840 -0.073 0.000 0.773 446 L CB -1.031 40.822 42.059 -0.343 0.000 0.906 446 L HN 0.590 nan 8.230 nan 0.000 0.439 447 R N -1.117 119.305 120.500 -0.130 0.000 2.189 447 R HA -0.066 4.274 4.340 0.000 0.000 0.223 447 R C 1.473 177.611 176.300 -0.270 0.000 1.092 447 R CA 0.866 56.838 56.100 -0.215 0.000 0.989 447 R CB -0.579 29.554 30.300 -0.279 0.000 0.876 447 R HN 0.555 nan 8.270 nan 0.000 0.457 448 H N -1.359 117.738 119.070 0.044 0.000 2.551 448 H HA 0.068 4.624 4.556 0.000 0.000 0.271 448 H C 1.472 176.817 175.328 0.029 0.000 0.984 448 H CA 0.935 57.011 56.048 0.047 0.000 1.164 448 H CB 0.584 30.382 29.762 0.060 0.000 1.437 448 H HN 0.169 nan 8.280 nan 0.000 0.550 449 T N -2.257 112.346 114.554 0.082 0.000 3.044 449 T HA 0.031 4.381 4.350 0.000 0.000 0.250 449 T C 0.824 175.535 174.700 0.018 0.000 1.081 449 T CA -0.232 61.895 62.100 0.045 0.000 1.040 449 T CB 0.316 69.189 68.868 0.010 0.000 0.962 449 T HN 0.042 nan 8.240 nan 0.000 0.506 450 E N 2.859 123.061 120.200 0.004 0.000 2.425 450 E HA 0.226 4.576 4.350 0.000 0.000 0.258 450 E C -2.457 174.150 176.600 0.011 0.000 1.151 450 E CA -2.160 54.236 56.400 -0.007 0.000 0.958 450 E CB -0.118 29.566 29.700 -0.027 0.000 0.968 450 E HN 0.248 nan 8.360 nan 0.000 0.451 451 P HA 0.054 nan 4.420 nan 0.000 0.263 451 P C 0.537 177.851 177.300 0.025 0.000 1.195 451 P CA 0.904 64.014 63.100 0.016 0.000 0.762 451 P CB 0.308 32.014 31.700 0.009 0.000 0.799 452 G N 1.789 110.614 108.800 0.043 0.000 2.162 452 G HA2 -0.292 3.669 3.960 0.000 0.000 0.260 452 G HA3 -0.292 3.669 3.960 0.000 0.000 0.260 452 G C 0.849 175.804 174.900 0.091 0.000 0.976 452 G CA 0.256 45.392 45.100 0.060 0.000 0.655 452 G HN 0.399 nan 8.290 nan 0.000 0.533 453 V N 0.018 119.992 119.914 0.099 0.000 2.379 453 V HA -0.094 4.026 4.120 0.000 0.000 0.243 453 V C 2.796 179.054 176.094 0.273 0.000 1.035 453 V CA 1.841 64.240 62.300 0.165 0.000 1.035 453 V CB -0.339 31.565 31.823 0.135 0.000 0.673 453 V HN 0.298 nan 8.190 nan 0.000 0.457 454 V N 0.369 120.394 119.914 0.186 0.000 2.490 454 V HA -0.233 3.887 4.120 0.000 0.000 0.250 454 V C 2.262 178.477 176.094 0.202 0.000 1.061 454 V CA 1.956 64.350 62.300 0.156 0.000 1.064 454 V CB -0.667 31.200 31.823 0.074 0.000 0.670 454 V HN 0.562 nan 8.190 nan 0.000 0.461 455 D N -0.035 120.465 120.400 0.166 0.000 2.084 455 D HA -0.167 4.473 4.640 0.000 0.000 0.196 455 D C 2.308 178.714 176.300 0.177 0.000 0.985 455 D CA 1.362 55.447 54.000 0.143 0.000 0.826 455 D CB -0.243 40.618 40.800 0.103 0.000 0.978 455 D HN 0.310 nan 8.370 nan 0.000 0.456 456 R N -0.279 120.357 120.500 0.228 0.000 2.117 456 R HA -0.178 4.162 4.340 0.000 0.000 0.243 456 R C 2.327 178.844 176.300 0.362 0.000 1.143 456 R CA 1.000 57.276 56.100 0.293 0.000 0.968 456 R CB -0.445 30.051 30.300 0.326 0.000 0.863 456 R HN 0.159 nan 8.270 nan 0.000 0.444 457 F N 0.818 120.883 119.950 0.192 0.000 2.113 457 F HA -0.138 4.389 4.527 0.000 0.000 0.297 457 F C 1.752 177.423 175.800 -0.215 0.000 1.103 457 F CA 1.467 59.310 58.000 -0.262 0.000 1.248 457 F CB -0.178 38.563 39.000 -0.432 0.000 0.999 457 F HN -0.032 nan 8.300 nan 0.000 0.475 458 L N -0.070 121.202 121.223 0.080 0.000 2.093 458 L HA -0.157 4.183 4.340 0.000 0.000 0.208 458 L C 2.796 179.618 176.870 -0.079 0.000 1.085 458 L CA 0.997 55.829 54.840 -0.014 0.000 0.755 458 L CB -1.144 40.974 42.059 0.098 0.000 0.904 458 L HN 0.277 nan 8.230 nan 0.000 0.435 459 A N -0.010 122.803 122.820 -0.012 0.000 1.877 459 A HA -0.230 4.090 4.320 0.000 0.000 0.216 459 A C 1.914 179.474 177.584 -0.041 0.000 1.186 459 A CA 2.003 54.040 52.037 -0.001 0.000 0.620 459 A CB -0.524 18.509 19.000 0.054 0.000 0.822 459 A HN 0.336 nan 8.150 nan 0.000 0.443 460 D N -0.412 119.954 120.400 -0.057 0.000 2.264 460 D HA -0.062 4.578 4.640 0.000 0.000 0.208 460 D C 1.800 177.957 176.300 -0.238 0.000 0.966 460 D CA 0.425 54.375 54.000 -0.083 0.000 0.864 460 D CB -0.156 40.672 40.800 0.047 0.000 0.933 460 D HN 0.405 nan 8.370 nan 0.000 0.499 461 L N 0.258 121.255 121.223 -0.377 0.000 2.095 461 L HA -0.153 4.187 4.340 0.000 0.000 0.204 461 L C 2.191 178.946 176.870 -0.190 0.000 1.080 461 L CA 1.054 55.659 54.840 -0.392 0.000 0.759 461 L CB -0.013 41.733 42.059 -0.521 0.000 0.914 461 L HN -0.023 nan 8.230 nan 0.000 0.439 462 Q N -0.129 119.593 119.800 -0.130 0.000 2.020 462 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 462 Q C 1.703 177.670 176.000 -0.054 0.000 0.982 462 Q CA 2.153 57.914 55.803 -0.069 0.000 0.838 462 Q CB -0.076 28.638 28.738 -0.041 0.000 0.899 462 Q HN 0.447 nan 8.270 nan 0.000 0.423 463 D N 0.149 120.518 120.400 -0.052 0.000 2.182 463 D HA -0.145 4.495 4.640 0.000 0.000 0.201 463 D C 1.578 177.854 176.300 -0.041 0.000 0.986 463 D CA 1.305 55.285 54.000 -0.033 0.000 0.847 463 D CB -0.208 40.580 40.800 -0.020 0.000 0.942 463 D HN 0.319 nan 8.370 nan 0.000 0.467 464 A N 0.225 123.003 122.820 -0.071 0.000 1.930 464 A HA -0.054 4.267 4.320 0.000 0.000 0.215 464 A C 2.413 179.967 177.584 -0.051 0.000 1.176 464 A CA 0.759 52.751 52.037 -0.075 0.000 0.632 464 A CB -0.463 18.459 19.000 -0.131 0.000 0.819 464 A HN 0.142 nan 8.150 nan 0.000 0.445 465 V N -0.027 119.858 119.914 -0.048 0.000 2.358 465 V HA -0.194 3.926 4.120 0.000 0.000 0.246 465 V C 3.044 179.136 176.094 -0.004 0.000 1.047 465 V CA 1.737 64.023 62.300 -0.023 0.000 1.035 465 V CB -1.235 30.574 31.823 -0.024 0.000 0.658 465 V HN 0.577 nan 8.190 nan 0.000 0.452 466 A N -0.021 122.796 122.820 -0.004 0.000 1.940 466 A HA -0.330 3.990 4.320 0.000 0.000 0.219 466 A C 2.199 179.806 177.584 0.038 0.000 1.176 466 A CA 2.375 54.420 52.037 0.013 0.000 0.631 466 A CB -0.540 18.465 19.000 0.008 0.000 0.814 466 A HN 0.578 nan 8.150 nan 0.000 0.446 467 Q N -0.357 119.459 119.800 0.027 0.000 2.119 467 Q HA -0.051 4.289 4.340 0.000 0.000 0.201 467 Q C 1.659 177.707 176.000 0.081 0.000 0.972 467 Q CA 2.054 57.881 55.803 0.040 0.000 0.847 467 Q CB -0.399 28.326 28.738 -0.022 0.000 0.903 467 Q HN 0.309 nan 8.270 nan 0.000 0.433 468 V N 0.398 120.341 119.914 0.048 0.000 2.951 468 V HA -0.025 4.095 4.120 0.000 0.000 0.255 468 V C 2.341 178.480 176.094 0.075 0.000 1.088 468 V CA 1.512 63.848 62.300 0.060 0.000 1.109 468 V CB -0.455 31.384 31.823 0.028 0.000 0.724 468 V HN 0.344 nan 8.190 nan 0.000 0.471 469 R N 0.184 120.719 120.500 0.059 0.000 2.153 469 R HA -0.010 4.331 4.340 0.000 0.000 0.218 469 R C 2.160 178.484 176.300 0.040 0.000 1.072 469 R CA 1.183 57.306 56.100 0.039 0.000 0.990 469 R CB -0.134 30.179 30.300 0.021 0.000 0.889 469 R HN 0.492 nan 8.270 nan 0.000 0.452 470 A N -0.093 122.783 122.820 0.094 0.000 2.016 470 A HA -0.065 4.255 4.320 0.000 0.000 0.217 470 A C -0.001 177.479 177.584 -0.172 0.000 1.162 470 A CA 0.960 53.009 52.037 0.020 0.000 0.662 470 A CB -0.009 19.085 19.000 0.157 0.000 0.812 470 A HN 0.401 nan 8.150 nan 0.000 0.450 471 H N -1.963 117.109 119.070 0.002 0.000 2.429 471 H HA 0.320 4.876 4.556 0.000 0.000 0.231 471 H C -2.435 172.898 175.328 0.008 0.000 1.416 471 H CA -1.868 54.183 56.048 0.005 0.000 1.443 471 H CB 0.261 30.026 29.762 0.005 0.000 1.591 471 H HN 0.154 nan 8.280 nan 0.000 0.507 472 P HA -0.158 nan 4.420 nan 0.000 0.226 472 P C 1.358 178.696 177.300 0.064 0.000 1.146 472 P CA 1.026 64.163 63.100 0.061 0.000 0.773 472 P CB 0.558 32.277 31.700 0.032 0.000 0.772 473 E N -0.301 119.944 120.200 0.076 0.000 2.371 473 E HA -0.023 4.327 4.350 0.000 0.000 0.194 473 E C 0.760 177.402 176.600 0.070 0.000 1.012 473 E CA 0.216 56.655 56.400 0.065 0.000 0.860 473 E CB -0.357 29.379 29.700 0.059 0.000 0.811 473 E HN 0.045 nan 8.360 nan 0.000 0.502 474 K N 0.383 120.834 120.400 0.086 0.000 2.412 474 K HA 0.279 4.599 4.320 0.000 0.000 0.281 474 K C -1.161 175.468 176.600 0.049 0.000 1.027 474 K CA 0.452 56.773 56.287 0.057 0.000 0.989 474 K CB 0.575 33.095 32.500 0.034 0.000 0.935 474 K HN 0.064 nan 8.250 nan 0.000 0.475 475 A N 3.466 126.310 122.820 0.039 0.000 2.872 475 A HA 0.232 4.552 4.320 0.000 0.000 0.305 475 A C -0.443 177.158 177.584 0.029 0.000 1.171 475 A CA -0.756 51.309 52.037 0.046 0.000 0.782 475 A CB 0.576 19.609 19.000 0.055 0.000 1.329 475 A HN 0.751 nan 8.150 nan 0.000 0.432 476 T N -1.230 113.337 114.554 0.022 0.000 2.948 476 T HA 0.803 5.153 4.350 0.000 0.000 0.285 476 T C 1.104 175.813 174.700 0.015 0.000 1.019 476 T CA 0.587 62.693 62.100 0.010 0.000 1.013 476 T CB 1.434 70.299 68.868 -0.004 0.000 1.117 476 T HN 2.339 nan 8.240 nan 0.000 0.533 477 G N 1.576 110.378 108.800 0.004 0.000 2.634 477 G HA2 -0.300 3.660 3.960 0.000 0.000 0.318 477 G HA3 -0.300 3.660 3.960 0.000 0.000 0.318 477 G C 0.932 175.832 174.900 0.000 0.000 1.207 477 G CA 0.657 45.759 45.100 0.004 0.000 0.987 477 G HN 0.746 nan 8.290 nan 0.000 0.547 478 M N 1.541 121.155 119.600 0.023 0.000 2.514 478 M HA 0.245 4.726 4.480 0.000 0.000 0.258 478 M C 2.993 179.328 176.300 0.058 0.000 1.119 478 M CA 1.626 56.930 55.300 0.007 0.000 1.111 478 M CB -1.220 31.425 32.600 0.074 0.000 1.390 478 M HN 0.813 nan 8.290 nan 0.000 0.475 479 A N 1.751 124.633 122.820 0.103 0.000 1.884 479 A HA -0.153 4.167 4.320 0.000 0.000 0.219 479 A C -0.413 177.200 177.584 0.050 0.000 1.197 479 A CA 1.838 53.957 52.037 0.136 0.000 0.637 479 A CB -2.102 16.977 19.000 0.132 0.000 0.827 479 A HN 0.308 nan 8.150 nan 0.000 0.450 480 P HA -0.056 nan 4.420 nan 0.000 0.220 480 P C 1.541 178.795 177.300 -0.077 0.000 1.148 480 P CA 1.093 64.184 63.100 -0.015 0.000 0.803 480 P CB -0.107 31.587 31.700 -0.011 0.000 0.782 481 V N -1.524 118.312 119.914 -0.129 0.000 2.270 481 V HA -0.245 3.875 4.120 0.000 0.000 0.245 481 V C 2.134 178.052 176.094 -0.292 0.000 1.043 481 V CA 1.734 63.898 62.300 -0.225 0.000 1.014 481 V CB -1.566 30.062 31.823 -0.325 0.000 0.645 481 V HN -0.000 nan 8.190 nan 0.000 0.447 482 Y N 1.604 121.708 120.300 -0.327 0.000 2.315 482 Y HA -0.120 4.430 4.550 0.001 0.000 0.288 482 Y C 2.463 177.928 175.900 -0.724 0.000 1.154 482 Y CA 1.451 59.217 58.100 -0.557 0.000 1.229 482 Y CB -1.004 36.975 38.460 -0.800 0.000 0.980 482 Y HN 0.275 nan 8.280 nan 0.000 0.540 483 G N -1.143 107.400 108.800 -0.428 0.000 2.408 483 G HA2 -0.163 3.797 3.960 0.000 0.000 0.215 483 G HA3 -0.163 3.797 3.960 0.000 0.000 0.215 483 G C 1.656 176.536 174.900 -0.034 0.000 1.156 483 G CA 0.576 45.576 45.100 -0.167 0.000 0.793 483 G HN 0.281 nan 8.290 nan 0.000 0.535 484 M N 0.851 120.416 119.600 -0.059 0.000 2.132 484 M HA 0.052 4.532 4.480 0.000 0.000 0.263 484 M C 3.047 179.329 176.300 -0.030 0.000 1.065 484 M CA 1.229 56.508 55.300 -0.035 0.000 1.122 484 M CB -0.201 32.370 32.600 -0.049 0.000 1.365 484 M HN 0.302 nan 8.290 nan 0.000 0.411 485 A N 0.596 123.390 122.820 -0.044 0.000 1.940 485 A HA -0.109 4.211 4.320 0.000 0.000 0.219 485 A C 2.355 179.965 177.584 0.043 0.000 1.176 485 A CA 1.978 54.019 52.037 0.006 0.000 0.631 485 A CB -0.863 18.146 19.000 0.015 0.000 0.814 485 A HN 0.511 nan 8.150 nan 0.000 0.446 486 A N -0.405 122.454 122.820 0.065 0.000 1.902 486 A HA 0.180 4.500 4.320 0.000 0.000 0.217 486 A C 2.431 179.973 177.584 -0.071 0.000 1.181 486 A CA 2.109 54.140 52.037 -0.010 0.000 0.623 486 A CB -0.813 18.285 19.000 0.164 0.000 0.818 486 A HN 1.069 nan 8.150 nan 0.000 0.443 487 A N -0.656 122.156 122.820 -0.014 0.000 2.030 487 A HA 0.588 4.908 4.320 0.000 0.000 0.215 487 A C 1.518 179.089 177.584 -0.023 0.000 1.164 487 A CA 0.823 52.852 52.037 -0.014 0.000 0.697 487 A CB -0.852 18.153 19.000 0.009 0.000 0.827 487 A HN 1.032 nan 8.150 nan 0.000 0.457 488 A N 0.886 123.692 122.820 -0.023 0.000 2.448 488 A HA 0.479 4.799 4.320 0.000 0.000 0.239 488 A C -2.348 175.223 177.584 -0.021 0.000 1.080 488 A CA -0.708 51.318 52.037 -0.019 0.000 0.779 488 A CB -0.535 18.455 19.000 -0.017 0.000 1.026 488 A HN 0.279 nan 8.150 nan 0.000 0.499 489 P HA 0.315 nan 4.420 nan 0.000 0.284 489 P C -2.159 175.139 177.300 -0.004 0.000 1.253 489 P CA -1.594 61.501 63.100 -0.009 0.000 0.800 489 P CB 0.387 32.085 31.700 -0.003 0.000 0.961 490 P HA -0.269 nan 4.420 nan 0.000 0.218 490 P C 1.352 178.659 177.300 0.012 0.000 1.165 490 P CA 1.688 64.793 63.100 0.008 0.000 0.922 490 P CB -0.051 31.655 31.700 0.011 0.000 0.794 491 E N -1.201 119.005 120.200 0.011 0.000 2.338 491 E HA -0.101 4.249 4.350 0.000 0.000 0.197 491 E C 1.757 178.364 176.600 0.011 0.000 1.007 491 E CA 0.402 56.809 56.400 0.013 0.000 0.849 491 E CB -0.621 29.086 29.700 0.012 0.000 0.774 491 E HN 0.226 nan 8.360 nan 0.000 0.506 492 L N 0.039 121.266 121.223 0.008 0.000 2.127 492 L HA -0.072 4.269 4.340 0.000 0.000 0.203 492 L C 2.142 179.016 176.870 0.006 0.000 1.080 492 L CA 0.783 55.626 54.840 0.006 0.000 0.768 492 L CB -0.450 41.610 42.059 0.001 0.000 0.924 492 L HN -0.047 nan 8.230 nan 0.000 0.444 493 V N 0.426 120.343 119.914 0.005 0.000 2.287 493 V HA -0.268 3.852 4.120 0.000 0.000 0.248 493 V C 2.774 178.877 176.094 0.015 0.000 1.053 493 V CA 1.747 64.050 62.300 0.005 0.000 1.027 493 V CB -0.924 30.908 31.823 0.014 0.000 0.646 493 V HN 0.476 nan 8.190 nan 0.000 0.447 494 R N -0.158 120.355 120.500 0.022 0.000 2.139 494 R HA -0.225 4.115 4.340 0.000 0.000 0.243 494 R C 2.252 178.572 176.300 0.032 0.000 1.145 494 R CA 2.020 58.138 56.100 0.029 0.000 0.976 494 R CB -0.170 30.147 30.300 0.028 0.000 0.866 494 R HN 0.644 nan 8.270 nan 0.000 0.449 495 Q N -0.875 118.941 119.800 0.026 0.000 2.165 495 Q HA -0.017 4.323 4.340 0.000 0.000 0.197 495 Q C 2.122 178.144 176.000 0.036 0.000 0.952 495 Q CA 1.038 56.859 55.803 0.029 0.000 0.848 495 Q CB 0.323 29.073 28.738 0.021 0.000 0.931 495 Q HN 0.146 nan 8.270 nan 0.000 0.470 496 V N 0.796 120.727 119.914 0.029 0.000 2.427 496 V HA -0.206 3.915 4.120 0.000 0.000 0.248 496 V C 2.039 178.173 176.094 0.067 0.000 1.051 496 V CA 1.064 63.384 62.300 0.034 0.000 1.048 496 V CB -0.357 31.469 31.823 0.004 0.000 0.666 496 V HN 0.275 nan 8.190 nan 0.000 0.456 497 L N 0.202 121.458 121.223 0.054 0.000 2.093 497 L HA -0.100 4.241 4.340 0.000 0.000 0.208 497 L C 2.575 179.539 176.870 0.158 0.000 1.085 497 L CA 2.087 56.985 54.840 0.096 0.000 0.755 497 L CB -1.371 40.716 42.059 0.046 0.000 0.904 497 L HN 0.333 nan 8.230 nan 0.000 0.435 498 T N -0.941 113.675 114.554 0.103 0.000 2.759 498 T HA -0.151 4.199 4.350 0.000 0.000 0.269 498 T C 1.701 176.460 174.700 0.099 0.000 1.042 498 T CA 1.304 63.460 62.100 0.093 0.000 1.140 498 T CB -0.536 68.368 68.868 0.059 0.000 0.864 498 T HN 0.542 nan 8.240 nan 0.000 0.455 499 G N 0.021 108.883 108.800 0.103 0.000 2.421 499 G HA2 -0.109 3.851 3.960 0.000 0.000 0.217 499 G HA3 -0.109 3.851 3.960 0.000 0.000 0.217 499 G C 1.310 176.282 174.900 0.121 0.000 1.143 499 G CA 0.103 45.258 45.100 0.092 0.000 0.784 499 G HN 0.491 nan 8.290 nan 0.000 0.541 500 F N 1.502 121.461 119.950 0.015 0.000 2.186 500 F HA 0.095 4.622 4.527 0.001 0.000 0.299 500 F C 2.370 178.191 175.800 0.034 0.000 1.090 500 F CA 0.946 58.953 58.000 0.011 0.000 1.307 500 F CB -0.004 38.993 39.000 -0.005 0.000 1.019 500 F HN 0.080 nan 8.300 nan 0.000 0.489 501 I N -0.129 120.510 120.570 0.115 0.000 2.614 501 I HA -0.208 3.962 4.170 0.000 0.000 0.258 501 I C 1.523 177.694 176.117 0.089 0.000 1.189 501 I CA 0.960 62.306 61.300 0.076 0.000 1.462 501 I CB -0.578 37.523 38.000 0.167 0.000 1.092 501 I HN 0.065 nan 8.210 nan 0.000 0.442 502 D N 0.861 121.294 120.400 0.055 0.000 2.194 502 D HA -0.095 4.545 4.640 0.000 0.000 0.204 502 D C 2.195 178.504 176.300 0.016 0.000 0.964 502 D CA 0.701 54.739 54.000 0.062 0.000 0.846 502 D CB -0.093 40.731 40.800 0.040 0.000 0.962 502 D HN 0.197 nan 8.370 nan 0.000 0.490 503 L N 0.672 121.847 121.223 -0.081 0.000 2.083 503 L HA -0.099 4.241 4.340 0.000 0.000 0.209 503 L C 1.848 178.599 176.870 -0.198 0.000 1.083 503 L CA 1.163 55.918 54.840 -0.141 0.000 0.752 503 L CB -0.550 41.392 42.059 -0.196 0.000 0.899 503 L HN 0.071 nan 8.230 nan 0.000 0.433 504 L N -0.893 120.150 121.223 -0.299 0.000 2.191 504 L HA -0.239 4.101 4.340 0.000 0.000 0.212 504 L C 1.756 178.439 176.870 -0.312 0.000 1.103 504 L CA 1.240 55.872 54.840 -0.346 0.000 0.769 504 L CB -0.530 41.279 42.059 -0.416 0.000 0.908 504 L HN 0.294 nan 8.230 nan 0.000 0.438 505 Y N -0.337 119.909 120.300 -0.091 0.000 2.493 505 Y HA 0.167 4.717 4.550 -0.001 0.000 0.275 505 Y C 0.813 176.694 175.900 -0.032 0.000 1.183 505 Y CA -0.444 57.628 58.100 -0.047 0.000 1.258 505 Y CB 0.166 38.605 38.460 -0.035 0.000 1.108 505 Y HN 0.135 nan 8.280 nan 0.000 0.521 506 E N 0.122 120.354 120.200 0.053 0.000 2.301 506 E HA 0.417 4.767 4.350 0.000 0.000 0.275 506 E C -0.598 176.019 176.600 0.028 0.000 1.030 506 E CA -0.286 56.136 56.400 0.036 0.000 0.852 506 E CB 1.786 31.490 29.700 0.006 0.000 1.060 506 E HN -0.085 nan 8.360 nan 0.000 0.401 507 V N 0.000 119.935 119.914 0.036 0.000 2.409 507 V HA 0.000 4.120 4.120 0.000 0.000 0.244 507 V CA 0.000 62.321 62.300 0.036 0.000 1.235 507 V CB 0.000 31.854 31.823 0.052 0.000 1.184 507 V HN 0.000 nan 8.190 nan 0.000 0.556