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_A 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 VH 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 0.000 176.056 176.117 -0.102 0.000 1.063 57 I CA 0.000 61.263 61.300 -0.062 0.000 1.566 57 I CB 0.000 37.969 38.000 -0.051 0.000 1.214 58 K N 5.679 126.006 120.400 -0.122 0.000 2.300 58 K HA 0.448 4.771 4.320 0.005 0.000 0.264 58 K C -1.886 174.610 176.600 -0.175 0.000 1.083 58 K CA -1.543 54.662 56.287 -0.137 0.000 0.958 58 K CB 1.604 34.037 32.500 -0.111 0.000 1.318 58 K HN 0.272 nan 8.250 nan 0.000 0.448 59 P HA -0.092 nan 4.420 nan 0.000 0.217 59 P C 0.235 177.308 177.300 -0.378 0.000 1.150 59 P CA 1.162 63.994 63.100 -0.445 0.000 0.832 59 P CB 0.129 31.354 31.700 -0.793 0.000 0.787 60 Y N -1.391 118.939 120.300 0.050 0.000 2.607 60 Y HA 0.312 4.865 4.550 0.005 0.000 0.266 60 Y C 2.156 178.105 175.900 0.081 0.000 1.178 60 Y CA -0.745 57.416 58.100 0.102 0.000 1.226 60 Y CB -0.679 37.953 38.460 0.288 0.000 1.144 60 Y HN -0.144 nan 8.280 nan 0.000 0.528 61 R N 0.660 121.225 120.500 0.107 0.000 2.120 61 R HA -0.158 4.184 4.340 0.005 0.000 0.234 61 R C 0.812 177.165 176.300 0.088 0.000 1.123 61 R CA 2.119 58.271 56.100 0.086 0.000 0.975 61 R CB 0.048 30.345 30.300 -0.005 0.000 0.866 61 R HN 0.251 nan 8.270 nan 0.000 0.446 62 D N -0.440 119.986 120.400 0.044 0.000 2.338 62 D HA -0.052 4.591 4.640 0.005 0.000 0.224 62 D C 1.890 178.164 176.300 -0.042 0.000 0.967 62 D CA 0.508 54.515 54.000 0.011 0.000 0.896 62 D CB -0.023 40.771 40.800 -0.010 0.000 1.028 62 D HN 0.200 nan 8.370 nan 0.000 0.493 63 R N -0.471 119.962 120.500 -0.113 0.000 2.152 63 R HA -0.083 4.260 4.340 0.005 0.000 0.232 63 R C -0.184 175.788 176.300 -0.547 0.000 1.117 63 R CA 0.919 56.799 56.100 -0.367 0.000 0.981 63 R CB 0.046 30.029 30.300 -0.527 0.000 0.870 63 R HN -0.069 nan 8.270 nan 0.000 0.451 64 F N 0.109 120.103 119.950 0.074 0.000 2.563 64 F HA 0.467 4.996 4.527 0.005 0.000 0.316 64 F C -2.088 173.727 175.800 0.026 0.000 1.076 64 F CA -3.436 54.591 58.000 0.044 0.000 0.921 64 F CB 1.378 40.398 39.000 0.034 0.000 1.209 64 F HN -0.149 nan 8.300 nan 0.000 0.462 65 P HA 0.130 nan 4.420 nan 0.000 0.265 65 P C -0.807 176.432 177.300 -0.101 0.000 1.193 65 P CA 0.045 63.139 63.100 -0.010 0.000 0.765 65 P CB 0.566 32.217 31.700 -0.083 0.000 0.823 66 S N 1.716 117.334 115.700 -0.138 0.000 2.508 66 S HA 0.330 4.802 4.470 0.005 0.000 0.284 66 S C -0.523 173.926 174.600 -0.252 0.000 1.192 66 S CA -0.487 57.665 58.200 -0.079 0.000 1.070 66 S CB 0.109 63.331 63.200 0.037 0.000 1.004 66 S HN 0.409 nan 8.310 nan 0.000 0.493 67 H N 0.912 120.011 119.070 0.049 0.000 2.685 67 H HA 0.514 5.073 4.556 0.005 0.000 0.307 67 H C 0.404 175.753 175.328 0.035 0.000 1.017 67 H CA -0.438 55.631 56.048 0.034 0.000 1.237 67 H CB 1.035 30.811 29.762 0.024 0.000 1.409 67 H HN 0.688 nan 8.280 nan 0.000 0.488 68 A N 3.672 126.556 122.820 0.107 0.000 2.390 68 A HA 0.286 4.608 4.320 0.005 0.000 0.232 68 A C 0.689 178.316 177.584 0.071 0.000 1.233 68 A CA 0.017 52.103 52.037 0.082 0.000 0.907 68 A CB 0.227 19.258 19.000 0.053 0.000 0.967 68 A HN 0.558 nan 8.150 nan 0.000 0.512 69 R N -0.827 119.726 120.500 0.088 0.000 2.626 69 R HA 0.449 4.792 4.340 0.005 0.000 0.274 69 R C -1.280 175.072 176.300 0.087 0.000 1.031 69 R CA -0.780 55.361 56.100 0.068 0.000 0.898 69 R CB 1.505 31.833 30.300 0.047 0.000 1.222 69 R HN 0.229 nan 8.270 nan 0.000 0.455 70 L N 4.463 125.720 121.223 0.057 0.000 2.559 70 L HA 0.099 4.442 4.340 0.005 0.000 0.274 70 L C -1.516 175.388 176.870 0.058 0.000 1.205 70 L CA -1.163 53.704 54.840 0.046 0.000 0.907 70 L CB 0.133 42.207 42.059 0.024 0.000 1.153 70 L HN 0.316 nan 8.230 nan 0.000 0.490 71 P HA -0.028 nan 4.420 nan 0.000 0.264 71 P C 0.342 177.667 177.300 0.041 0.000 1.193 71 P CA -0.114 63.030 63.100 0.073 0.000 0.763 71 P CB 0.635 32.381 31.700 0.076 0.000 0.810 72 R N 2.317 122.838 120.500 0.036 0.000 2.103 72 R HA -0.119 4.224 4.340 0.005 0.000 0.242 72 R C 0.553 176.865 176.300 0.020 0.000 1.142 72 R CA 1.646 57.761 56.100 0.024 0.000 0.960 72 R CB -0.165 30.147 30.300 0.021 0.000 0.858 72 R HN 0.678 nan 8.270 nan 0.000 0.439 73 A N -0.537 122.296 122.820 0.021 0.000 2.374 73 A HA 0.590 4.912 4.320 0.005 0.000 0.317 73 A C -0.433 177.160 177.584 0.016 0.000 1.094 73 A CA -0.264 51.782 52.037 0.016 0.000 0.765 73 A CB 1.515 20.524 19.000 0.015 0.000 1.268 73 A HN 0.333 nan 8.150 nan 0.000 0.438 74 G N 0.953 109.758 108.800 0.008 0.000 2.340 74 G HA2 0.456 4.419 3.960 0.005 0.000 0.245 74 G HA3 0.456 4.419 3.960 0.005 0.000 0.245 74 G C 0.072 174.974 174.900 0.004 0.000 1.294 74 G CA -0.314 44.786 45.100 0.002 0.000 0.896 74 G HN 0.707 nan 8.290 nan 0.000 0.522 75 L N 3.090 124.312 121.223 -0.001 0.000 2.436 75 L HA 0.233 4.576 4.340 0.005 0.000 0.265 75 L C -1.701 175.165 176.870 -0.006 0.000 1.168 75 L CA -1.615 53.228 54.840 0.004 0.000 0.815 75 L CB 0.512 42.575 42.059 0.006 0.000 1.109 75 L HN 0.323 nan 8.230 nan 0.000 0.462 76 P HA 0.179 nan 4.420 nan 0.000 0.271 76 P C 0.164 177.457 177.300 -0.013 0.000 1.216 76 P CA -0.292 62.805 63.100 -0.004 0.000 0.776 76 P CB 0.644 32.345 31.700 0.002 0.000 0.881 77 R N 2.059 122.552 120.500 -0.013 0.000 2.096 77 R HA -0.142 4.201 4.340 0.005 0.000 0.235 77 R C 2.054 178.343 176.300 -0.019 0.000 1.127 77 R CA 1.730 57.819 56.100 -0.018 0.000 0.968 77 R CB -0.826 29.467 30.300 -0.012 0.000 0.861 77 R HN 0.547 nan 8.270 nan 0.000 0.440 78 A N 1.252 124.065 122.820 -0.011 0.000 1.940 78 A HA -0.225 4.098 4.320 0.005 0.000 0.219 78 A C 1.895 179.470 177.584 -0.014 0.000 1.176 78 A CA 1.526 53.558 52.037 -0.010 0.000 0.631 78 A CB -0.305 18.693 19.000 -0.002 0.000 0.814 78 A HN 0.340 nan 8.150 nan 0.000 0.446 79 E N -0.490 119.702 120.200 -0.013 0.000 2.046 79 E HA -0.078 4.275 4.350 0.005 0.000 0.190 79 E C 1.956 178.531 176.600 -0.042 0.000 0.982 79 E CA 0.962 57.354 56.400 -0.013 0.000 0.800 79 E CB -0.257 29.444 29.700 0.002 0.000 0.756 79 E HN 0.670 nan 8.360 nan 0.000 0.449 80 I N 1.393 121.932 120.570 -0.052 0.000 2.151 80 I HA -0.329 3.844 4.170 0.005 0.000 0.243 80 I C 2.415 178.470 176.117 -0.103 0.000 1.080 80 I CA 1.167 62.414 61.300 -0.088 0.000 1.339 80 I CB -0.298 37.652 38.000 -0.083 0.000 1.039 80 I HN 0.149 nan 8.210 nan 0.000 0.409 81 L N 0.376 121.556 121.223 -0.072 0.000 2.046 81 L HA -0.215 4.127 4.340 0.005 0.000 0.208 81 L C 2.871 179.694 176.870 -0.077 0.000 1.077 81 L CA 1.388 56.187 54.840 -0.069 0.000 0.747 81 L CB -0.770 41.264 42.059 -0.042 0.000 0.896 81 L HN 0.263 nan 8.230 nan 0.000 0.432 82 A N -0.250 122.533 122.820 -0.062 0.000 1.933 82 A HA -0.259 4.064 4.320 0.005 0.000 0.218 82 A C 2.227 179.754 177.584 -0.095 0.000 1.175 82 A CA 1.827 53.834 52.037 -0.049 0.000 0.628 82 A CB -0.482 18.509 19.000 -0.014 0.000 0.814 82 A HN 0.453 nan 8.150 nan 0.000 0.444 83 E N -0.260 119.834 120.200 -0.177 0.000 2.058 83 E HA -0.177 4.176 4.350 0.005 0.000 0.194 83 E C 1.834 178.154 176.600 -0.466 0.000 0.997 83 E CA 1.450 57.590 56.400 -0.433 0.000 0.801 83 E CB -0.212 29.191 29.700 -0.495 0.000 0.746 83 E HN 0.678 nan 8.360 nan 0.000 0.450 84 I N 0.459 120.851 120.570 -0.297 0.000 2.315 84 I HA -0.216 3.957 4.170 0.005 0.000 0.248 84 I C 2.449 178.474 176.117 -0.153 0.000 1.117 84 I CA 0.845 62.005 61.300 -0.233 0.000 1.404 84 I CB -0.236 37.668 38.000 -0.159 0.000 1.071 84 I HN 0.174 nan 8.210 nan 0.000 0.419 85 A N 0.734 123.491 122.820 -0.107 0.000 1.930 85 A HA -0.119 4.204 4.320 0.005 0.000 0.217 85 A C 2.538 180.101 177.584 -0.035 0.000 1.175 85 A CA 1.665 53.670 52.037 -0.053 0.000 0.627 85 A CB -0.692 18.288 19.000 -0.034 0.000 0.815 85 A HN 0.417 nan 8.150 nan 0.000 0.443 86 A N -0.273 122.523 122.820 -0.040 0.000 1.877 86 A HA -0.150 4.173 4.320 0.005 0.000 0.216 86 A C 2.223 179.820 177.584 0.021 0.000 1.186 86 A CA 1.869 53.923 52.037 0.029 0.000 0.620 86 A CB -0.576 18.506 19.000 0.137 0.000 0.822 86 A HN 0.517 nan 8.150 nan 0.000 0.443 87 M N -0.366 119.179 119.600 -0.092 0.000 2.279 87 M HA -0.095 4.388 4.480 0.005 0.000 0.264 87 M C 2.174 178.487 176.300 0.022 0.000 1.062 87 M CA 1.209 56.443 55.300 -0.110 0.000 1.099 87 M CB -0.448 31.945 32.600 -0.346 0.000 1.394 87 M HN 0.521 nan 8.290 nan 0.000 0.426 88 G N -0.034 108.769 108.800 0.004 0.000 2.402 88 G HA2 -0.103 3.860 3.960 0.005 0.000 0.216 88 G HA3 -0.103 3.860 3.960 0.005 0.000 0.216 88 G C 1.604 176.529 174.900 0.041 0.000 1.162 88 G CA 0.823 45.951 45.100 0.047 0.000 0.777 88 G HN 0.541 nan 8.290 nan 0.000 0.539 89 A N 0.688 123.521 122.820 0.021 0.000 2.066 89 A HA 0.457 4.780 4.320 0.005 0.000 0.218 89 A C 2.623 180.210 177.584 0.006 0.000 1.157 89 A CA 1.831 53.868 52.037 -0.000 0.000 0.670 89 A CB -0.352 18.651 19.000 0.004 0.000 0.804 89 A HN 0.628 nan 8.150 nan 0.000 0.453 90 A N -0.132 122.723 122.820 0.058 0.000 1.935 90 A HA 0.015 4.338 4.320 0.005 0.000 0.214 90 A C 1.811 179.433 177.584 0.064 0.000 1.178 90 A CA 1.324 53.413 52.037 0.087 0.000 0.640 90 A CB -0.184 18.939 19.000 0.204 0.000 0.825 90 A HN 0.559 nan 8.150 nan 0.000 0.447 91 E N 0.038 120.292 120.200 0.090 0.000 2.364 91 E HA -0.029 4.324 4.350 0.005 0.000 0.196 91 E C 1.951 178.555 176.600 0.006 0.000 0.990 91 E CA 0.717 57.180 56.400 0.105 0.000 0.886 91 E CB 0.122 29.945 29.700 0.205 0.000 0.866 91 E HN 0.684 nan 8.360 nan 0.000 0.493 92 S N 0.934 116.564 115.700 -0.117 0.000 2.489 92 S HA 0.043 4.516 4.470 0.005 0.000 0.228 92 S C -1.076 172.977 174.600 -0.911 0.000 0.995 92 S CA 0.055 57.892 58.200 -0.606 0.000 0.934 92 S CB -0.856 62.150 63.200 -0.323 0.000 0.771 92 S HN 0.051 nan 8.310 nan 0.000 0.522 93 P HA 0.103 nan 4.420 nan 0.000 0.217 93 P C 1.779 178.912 177.300 -0.280 0.000 1.150 93 P CA 1.539 64.434 63.100 -0.342 0.000 0.832 93 P CB -0.250 31.344 31.700 -0.177 0.000 0.787 94 A N 0.512 123.204 122.820 -0.213 0.000 1.865 94 A HA -0.187 4.136 4.320 0.005 0.000 0.217 94 A C 2.191 179.795 177.584 0.033 0.000 1.191 94 A CA 1.978 53.990 52.037 -0.041 0.000 0.623 94 A CB -1.974 17.034 19.000 0.013 0.000 0.826 94 A HN 0.403 nan 8.150 nan 0.000 0.444 95 W N -0.437 120.878 121.300 0.024 0.000 2.523 95 W HA 0.078 4.741 4.660 0.005 0.000 0.278 95 W C 1.937 178.422 176.519 -0.057 0.000 1.236 95 W CA 0.593 57.931 57.345 -0.013 0.000 1.306 95 W CB -0.618 28.833 29.460 -0.015 0.000 1.101 95 W HN 0.379 nan 8.180 nan 0.000 0.577 96 R N 1.336 121.547 120.500 -0.482 0.000 2.075 96 R HA -0.136 4.207 4.340 0.005 0.000 0.232 96 R C 1.351 177.531 176.300 -0.201 0.000 1.126 96 R CA 2.145 58.008 56.100 -0.396 0.000 0.963 96 R CB -0.493 29.347 30.300 -0.767 0.000 0.858 96 R HN -0.131 nan 8.270 nan 0.000 0.435 97 D N -0.966 119.300 120.400 -0.223 0.000 2.363 97 D HA 0.075 4.718 4.640 0.005 0.000 0.226 97 D C 0.793 176.870 176.300 -0.371 0.000 1.020 97 D CA 1.193 55.053 54.000 -0.234 0.000 0.892 97 D CB 0.657 41.356 40.800 -0.168 0.000 0.900 97 D HN 0.598 nan 8.370 nan 0.000 0.531 98 G N 0.150 108.773 108.800 -0.296 0.000 2.138 98 G HA2 -0.307 3.655 3.960 0.005 0.000 0.193 98 G HA3 -0.307 3.655 3.960 0.005 0.000 0.193 98 G C 0.588 175.324 174.900 -0.273 0.000 0.998 98 G CA -0.190 44.730 45.100 -0.300 0.000 0.668 98 G HN 0.375 nan 8.290 nan 0.000 0.516 99 Y N 0.614 120.783 120.300 -0.218 0.000 2.546 99 Y HA 0.502 5.055 4.550 0.005 0.000 0.287 99 Y C 1.983 177.949 175.900 0.110 0.000 1.158 99 Y CA 0.769 58.647 58.100 -0.371 0.000 1.307 99 Y CB 0.526 38.699 38.460 -0.479 0.000 1.036 99 Y HN 0.562 nan 8.280 nan 0.000 0.532 100 A N 0.136 123.146 122.820 0.316 0.000 2.292 100 A HA 0.453 4.776 4.320 0.005 0.000 0.319 100 A C -0.031 177.804 177.584 0.418 0.000 1.206 100 A CA -0.566 51.669 52.037 0.331 0.000 0.835 100 A CB 0.552 19.700 19.000 0.247 0.000 1.164 100 A HN 0.078 nan 8.150 nan 0.000 0.505 101 S N 2.727 118.648 115.700 0.369 0.000 2.474 101 S HA 0.509 4.982 4.470 0.005 0.000 0.276 101 S C 1.146 175.871 174.600 0.208 0.000 1.227 101 S CA 0.760 59.152 58.200 0.318 0.000 1.050 101 S CB -0.529 62.854 63.200 0.305 0.000 0.939 101 S HN 2.554 nan 8.310 nan 0.000 0.490 102 G N 4.801 113.669 108.800 0.113 0.000 2.583 102 G HA2 -0.013 3.950 3.960 0.005 0.000 0.292 102 G HA3 -0.013 3.950 3.960 0.005 0.000 0.292 102 G C 0.802 175.498 174.900 -0.340 0.000 1.203 102 G CA 1.178 46.147 45.100 -0.218 0.000 0.987 102 G HN 2.277 nan 8.290 nan 0.000 0.554 103 A N -3.334 119.339 122.820 -0.245 0.000 1.346 103 A HA -0.151 4.171 4.320 0.005 0.000 0.342 103 A C 1.429 178.851 177.584 -0.269 0.000 1.689 103 A CA 3.489 55.432 52.037 -0.156 0.000 1.090 103 A CB -1.788 17.188 19.000 -0.040 0.000 1.472 103 A HN 2.318 nan 8.150 nan 0.000 0.721 104 V N -0.386 119.339 119.914 -0.315 0.000 2.394 104 V HA 0.538 4.661 4.120 0.005 0.000 0.282 104 V C 0.638 176.563 176.094 -0.280 0.000 1.031 104 V CA 0.353 62.468 62.300 -0.308 0.000 0.881 104 V CB 1.250 32.831 31.823 -0.403 0.000 0.982 104 V HN 0.567 nan 8.190 nan 0.000 0.451 105 Y N 1.847 122.117 120.300 -0.051 0.000 2.503 105 Y HA 0.087 4.640 4.550 0.005 0.000 0.277 105 Y C 2.053 178.075 175.900 0.202 0.000 1.102 105 Y CA 0.904 59.018 58.100 0.024 0.000 1.261 105 Y CB 0.296 38.680 38.460 -0.127 0.000 1.096 105 Y HN 0.750 nan 8.280 nan 0.000 0.546 106 H N -1.627 117.567 119.070 0.207 0.000 2.311 106 H HA 0.248 4.807 4.556 0.004 0.000 0.289 106 H C 2.023 177.355 175.328 0.006 0.000 1.022 106 H CA 1.540 57.589 56.048 0.001 0.000 1.416 106 H CB 0.665 30.317 29.762 -0.182 0.000 1.480 106 H HN 0.243 nan 8.280 nan 0.000 0.609 107 G N 1.119 110.110 108.800 0.319 0.000 2.284 107 G HA2 -0.287 3.676 3.960 0.005 0.000 0.247 107 G HA3 -0.287 3.676 3.960 0.005 0.000 0.247 107 G C 0.231 175.352 174.900 0.368 0.000 1.012 107 G CA 0.699 46.005 45.100 0.343 0.000 0.618 107 G HN 0.628 nan 8.290 nan 0.000 0.521 108 D N 1.447 122.088 120.400 0.402 0.000 2.450 108 D HA 0.372 5.015 4.640 0.005 0.000 0.247 108 D C 1.779 178.196 176.300 0.195 0.000 1.162 108 D CA 0.666 54.833 54.000 0.277 0.000 0.879 108 D CB 0.421 41.426 40.800 0.342 0.000 1.163 108 D HN 0.662 nan 8.370 nan 0.000 0.472 109 E N 2.051 122.293 120.200 0.069 0.000 2.333 109 E HA -0.236 4.117 4.350 0.005 0.000 0.198 109 E C 0.795 177.331 176.600 -0.107 0.000 1.007 109 E CA 1.217 57.597 56.400 -0.033 0.000 0.845 109 E CB -0.200 29.412 29.700 -0.147 0.000 0.766 109 E HN 0.681 nan 8.360 nan 0.000 0.507 110 H N -0.983 118.147 119.070 0.100 0.000 2.431 110 H HA 0.036 4.595 4.556 0.005 0.000 0.295 110 H C 1.797 177.183 175.328 0.096 0.000 1.038 110 H CA 1.230 57.324 56.048 0.077 0.000 1.360 110 H CB 0.019 29.808 29.762 0.045 0.000 1.433 110 H HN 0.301 nan 8.280 nan 0.000 0.536 111 H N 0.380 119.498 119.070 0.079 0.000 2.423 111 H HA -0.048 4.511 4.556 0.004 0.000 0.297 111 H C 1.780 177.134 175.328 0.042 0.000 1.075 111 H CA 1.455 57.486 56.048 -0.028 0.000 1.342 111 H CB -0.074 29.399 29.762 -0.482 0.000 1.395 111 H HN 0.289 nan 8.280 nan 0.000 0.530 112 I N -0.050 120.542 120.570 0.037 0.000 2.277 112 I HA -0.108 4.065 4.170 0.005 0.000 0.243 112 I C 2.670 178.774 176.117 -0.022 0.000 1.094 112 I CA 0.814 62.104 61.300 -0.017 0.000 1.393 112 I CB -0.401 37.637 38.000 0.064 0.000 1.078 112 I HN 0.408 nan 8.210 nan 0.000 0.417 113 A N 0.750 123.594 122.820 0.041 0.000 1.978 113 A HA -0.257 4.066 4.320 0.005 0.000 0.220 113 A C 2.188 179.819 177.584 0.079 0.000 1.170 113 A CA 1.470 53.540 52.037 0.056 0.000 0.636 113 A CB -0.856 18.195 19.000 0.085 0.000 0.810 113 A HN 0.493 nan 8.150 nan 0.000 0.448 114 F N 0.533 120.444 119.950 -0.065 0.000 2.098 114 F HA -0.054 4.476 4.527 0.004 0.000 0.294 114 F C 1.808 177.543 175.800 -0.108 0.000 1.107 114 F CA 1.537 59.486 58.000 -0.085 0.000 1.234 114 F CB -0.501 38.425 39.000 -0.122 0.000 1.002 114 F HN 0.115 nan 8.300 nan 0.000 0.472 115 L N 0.477 121.393 121.223 -0.512 0.000 2.191 115 L HA -0.224 4.119 4.340 0.005 0.000 0.212 115 L C 1.984 178.685 176.870 -0.281 0.000 1.103 115 L CA 1.043 55.548 54.840 -0.558 0.000 0.769 115 L CB -0.880 40.939 42.059 -0.400 0.000 0.908 115 L HN 0.215 nan 8.230 nan 0.000 0.438 116 N N -0.094 118.509 118.700 -0.163 0.000 2.244 116 N HA -0.188 4.555 4.740 0.005 0.000 0.183 116 N C 1.786 177.287 175.510 -0.016 0.000 1.016 116 N CA 0.878 53.894 53.050 -0.058 0.000 0.866 116 N CB -0.090 38.374 38.487 -0.039 0.000 0.980 116 N HN 0.273 nan 8.380 nan 0.000 0.430 117 E N 0.823 120.981 120.200 -0.071 0.000 2.072 117 E HA -0.032 4.320 4.350 0.005 0.000 0.191 117 E C 1.800 178.352 176.600 -0.081 0.000 0.985 117 E CA 0.551 56.926 56.400 -0.042 0.000 0.801 117 E CB -0.220 29.474 29.700 -0.010 0.000 0.750 117 E HN 0.027 nan 8.360 nan 0.000 0.452 118 V N 0.565 120.352 119.914 -0.212 0.000 2.287 118 V HA -0.289 3.833 4.120 0.005 0.000 0.248 118 V C 2.195 178.230 176.094 -0.099 0.000 1.053 118 V CA 2.226 64.404 62.300 -0.203 0.000 1.027 118 V CB -0.854 30.752 31.823 -0.362 0.000 0.646 118 V HN 0.404 nan 8.190 nan 0.000 0.447 119 Y N 1.337 121.546 120.300 -0.152 0.000 2.128 119 Y HA -0.251 4.302 4.550 0.005 0.000 0.284 119 Y C 2.408 178.269 175.900 -0.066 0.000 1.154 119 Y CA 1.757 59.797 58.100 -0.100 0.000 1.149 119 Y CB -0.535 37.868 38.460 -0.095 0.000 0.976 119 Y HN 0.150 nan 8.280 nan 0.000 0.505 120 A N 0.175 123.027 122.820 0.054 0.000 1.940 120 A HA -0.167 4.155 4.320 0.005 0.000 0.219 120 A C 2.163 179.704 177.584 -0.072 0.000 1.176 120 A CA 1.898 53.945 52.037 0.017 0.000 0.631 120 A CB -1.114 17.923 19.000 0.061 0.000 0.814 120 A HN 0.566 nan 8.150 nan 0.000 0.446 121 L N -1.238 119.948 121.223 -0.062 0.000 2.395 121 L HA -0.038 4.304 4.340 0.005 0.000 0.218 121 L C 1.850 178.691 176.870 -0.049 0.000 1.130 121 L CA 0.604 55.426 54.840 -0.029 0.000 0.826 121 L CB -0.063 42.001 42.059 0.008 0.000 0.941 121 L HN 0.365 nan 8.230 nan 0.000 0.451 122 Q N -1.112 118.595 119.800 -0.154 0.000 2.139 122 Q HA 0.100 4.442 4.340 0.005 0.000 0.219 122 Q C 1.964 177.737 176.000 -0.379 0.000 0.805 122 Q CA 0.430 56.124 55.803 -0.181 0.000 1.024 122 Q CB 0.970 29.636 28.738 -0.119 0.000 1.163 122 Q HN 0.486 nan 8.270 nan 0.000 0.485 123 S N 0.500 115.914 115.700 -0.477 0.000 2.387 123 S HA -0.203 4.270 4.470 0.005 0.000 0.230 123 S C 1.625 175.993 174.600 -0.387 0.000 1.035 123 S CA 1.082 58.890 58.200 -0.653 0.000 1.014 123 S CB -0.018 62.943 63.200 -0.398 0.000 0.836 123 S HN 0.215 nan 8.310 nan 0.000 0.466 124 Q N 1.303 120.946 119.800 -0.262 0.000 2.432 124 Q HA 0.271 4.614 4.340 0.005 0.000 0.205 124 Q C 0.948 176.539 176.000 -0.682 0.000 0.945 124 Q CA 0.246 55.916 55.803 -0.222 0.000 0.924 124 Q CB -0.454 28.329 28.738 0.075 0.000 1.016 124 Q HN 0.617 nan 8.270 nan 0.000 0.503 125 S N 2.379 117.544 115.700 -0.893 0.000 2.546 125 S HA 0.038 4.510 4.470 0.005 0.000 0.290 125 S C -0.022 173.967 174.600 -1.018 0.000 1.290 125 S CA -0.242 57.086 58.200 -1.454 0.000 1.069 125 S CB 0.118 62.885 63.200 -0.721 0.000 0.846 125 S HN 0.230 nan 8.310 nan 0.000 0.495 126 N N 4.950 122.957 118.700 -1.154 0.000 2.549 126 N HA 0.420 5.163 4.740 0.005 0.000 0.281 126 N C -2.682 172.736 175.510 -0.153 0.000 1.084 126 N CA -2.087 50.699 53.050 -0.441 0.000 0.862 126 N CB 1.930 40.271 38.487 -0.244 0.000 1.333 126 N HN 0.232 nan 8.380 nan 0.000 0.523 127 P HA 0.056 nan 4.420 nan 0.000 0.247 127 P C 1.303 178.574 177.300 -0.049 0.000 1.225 127 P CA 0.170 63.263 63.100 -0.011 0.000 0.768 127 P CB 0.323 32.011 31.700 -0.019 0.000 1.020 128 L N -0.682 120.443 121.223 -0.163 0.000 2.291 128 L HA -0.042 4.301 4.340 0.005 0.000 0.214 128 L C 0.290 176.899 176.870 -0.436 0.000 1.120 128 L CA 1.026 55.642 54.840 -0.373 0.000 0.799 128 L CB -0.152 41.610 42.059 -0.495 0.000 0.925 128 L HN 0.149 nan 8.230 nan 0.000 0.446 129 H N -0.290 118.857 119.070 0.128 0.000 2.539 129 H HA 0.251 4.810 4.556 0.005 0.000 0.247 129 H C -1.894 173.549 175.328 0.191 0.000 1.363 129 H CA -2.098 54.053 56.048 0.171 0.000 1.371 129 H CB 0.741 30.665 29.762 0.270 0.000 1.438 129 H HN 0.149 nan 8.280 nan 0.000 0.523 130 P HA -0.094 nan 4.420 nan 0.000 0.233 130 P C 1.228 178.580 177.300 0.086 0.000 1.167 130 P CA 0.797 63.980 63.100 0.137 0.000 0.770 130 P CB 0.404 32.166 31.700 0.103 0.000 0.837 131 D N -0.995 119.449 120.400 0.074 0.000 2.346 131 D HA -0.031 4.612 4.640 0.005 0.000 0.206 131 D C 1.683 177.919 176.300 -0.106 0.000 1.001 131 D CA 0.496 54.491 54.000 -0.009 0.000 0.871 131 D CB -0.751 40.048 40.800 -0.002 0.000 0.943 131 D HN 0.202 nan 8.370 nan 0.000 0.518 132 L N -1.246 119.881 121.223 -0.160 0.000 2.253 132 L HA 0.132 4.475 4.340 0.005 0.000 0.205 132 L C 0.685 177.147 176.870 -0.679 0.000 1.078 132 L CA 0.350 54.860 54.840 -0.550 0.000 0.805 132 L CB 0.195 41.666 42.059 -0.979 0.000 0.963 132 L HN 0.036 nan 8.230 nan 0.000 0.459 133 W N 0.953 122.236 121.300 -0.029 0.000 2.148 133 W HA 0.293 4.955 4.660 0.004 0.000 0.288 133 W C -1.899 174.549 176.519 -0.119 0.000 0.920 133 W CA -1.310 55.992 57.345 -0.073 0.000 1.904 133 W CB 0.146 29.572 29.460 -0.057 0.000 2.083 133 W HN -0.026 nan 8.180 nan 0.000 0.398 134 P HA -0.168 nan 4.420 nan 0.000 0.230 134 P C 1.661 178.843 177.300 -0.197 0.000 1.158 134 P CA 1.409 64.466 63.100 -0.072 0.000 0.769 134 P CB 0.110 31.760 31.700 -0.084 0.000 0.807 135 S N -0.908 114.646 115.700 -0.244 0.000 2.368 135 S HA -0.108 4.365 4.470 0.005 0.000 0.224 135 S C 1.989 175.948 174.600 -1.068 0.000 1.029 135 S CA 1.662 59.499 58.200 -0.605 0.000 0.988 135 S CB -1.828 61.120 63.200 -0.419 0.000 0.838 135 S HN 0.084 nan 8.310 nan 0.000 0.462 136 T N 2.523 116.777 114.554 -0.501 0.000 2.812 136 T HA 0.204 4.557 4.350 0.005 0.000 0.264 136 T C 2.201 176.765 174.700 -0.226 0.000 1.042 136 T CA 1.175 63.089 62.100 -0.310 0.000 1.140 136 T CB -0.736 68.100 68.868 -0.054 0.000 0.870 136 T HN 0.603 nan 8.240 nan 0.000 0.445 137 A N 1.610 124.333 122.820 -0.161 0.000 2.019 137 A HA -0.112 4.210 4.320 0.005 0.000 0.219 137 A C 2.220 179.728 177.584 -0.126 0.000 1.164 137 A CA 1.609 53.595 52.037 -0.086 0.000 0.644 137 A CB -0.461 18.515 19.000 -0.040 0.000 0.805 137 A HN 0.417 nan 8.150 nan 0.000 0.449 138 K N -0.702 119.527 120.400 -0.286 0.000 2.007 138 K HA -0.096 4.227 4.320 0.005 0.000 0.206 138 K C 1.778 178.262 176.600 -0.193 0.000 1.047 138 K CA 1.445 57.571 56.287 -0.269 0.000 0.937 138 K CB -0.388 31.863 32.500 -0.414 0.000 0.718 138 K HN 0.511 nan 8.250 nan 0.000 0.438 139 F N 1.612 121.347 119.950 -0.357 0.000 2.065 139 F HA -0.249 4.280 4.527 0.004 0.000 0.298 139 F C 2.449 178.228 175.800 -0.036 0.000 1.112 139 F CA 1.289 59.001 58.000 -0.481 0.000 1.212 139 F CB -0.258 38.447 39.000 -0.492 0.000 0.975 139 F HN 0.221 nan 8.300 nan 0.000 0.476 140 E N 0.421 120.721 120.200 0.167 0.000 2.085 140 E HA -0.232 4.121 4.350 0.005 0.000 0.194 140 E C 2.369 179.066 176.600 0.162 0.000 0.994 140 E CA 0.982 57.479 56.400 0.162 0.000 0.801 140 E CB -0.310 29.454 29.700 0.106 0.000 0.743 140 E HN 0.404 nan 8.360 nan 0.000 0.453 141 A N 1.108 124.000 122.820 0.120 0.000 1.933 141 A HA -0.243 4.079 4.320 0.005 0.000 0.218 141 A C 1.866 179.554 177.584 0.173 0.000 1.175 141 A CA 1.567 53.677 52.037 0.120 0.000 0.628 141 A CB -0.312 18.733 19.000 0.075 0.000 0.814 141 A HN 0.179 nan 8.150 nan 0.000 0.444 142 E N -0.794 119.556 120.200 0.249 0.000 2.170 142 E HA -0.013 4.340 4.350 0.005 0.000 0.191 142 E C 1.922 178.737 176.600 0.357 0.000 0.981 142 E CA 0.687 57.288 56.400 0.336 0.000 0.830 142 E CB -0.045 29.968 29.700 0.520 0.000 0.775 142 E HN 0.363 nan 8.360 nan 0.000 0.470 143 V N 0.903 121.058 119.914 0.400 0.000 2.295 143 V HA -0.232 3.891 4.120 0.005 0.000 0.246 143 V C 2.272 178.516 176.094 0.250 0.000 1.049 143 V CA 1.321 63.823 62.300 0.337 0.000 1.024 143 V CB -0.262 31.754 31.823 0.322 0.000 0.648 143 V HN 0.144 nan 8.190 nan 0.000 0.447 144 V N 0.107 120.147 119.914 0.209 0.000 2.407 144 V HA -0.246 3.877 4.120 0.005 0.000 0.248 144 V C 2.568 178.744 176.094 0.137 0.000 1.055 144 V CA 2.024 64.420 62.300 0.161 0.000 1.049 144 V CB -0.918 30.991 31.823 0.142 0.000 0.662 144 V HN 0.570 nan 8.190 nan 0.000 0.455 145 A N -0.886 122.023 122.820 0.147 0.000 1.874 145 A HA -0.098 4.225 4.320 0.005 0.000 0.214 145 A C 2.211 179.877 177.584 0.136 0.000 1.189 145 A CA 1.555 53.663 52.037 0.119 0.000 0.615 145 A CB -0.384 18.685 19.000 0.114 0.000 0.830 145 A HN 0.439 nan 8.150 nan 0.000 0.443 146 M N -0.453 119.249 119.600 0.170 0.000 2.159 146 M HA -0.126 4.356 4.480 0.005 0.000 0.263 146 M C 2.083 178.479 176.300 0.159 0.000 1.063 146 M CA 1.878 57.291 55.300 0.188 0.000 1.110 146 M CB -0.556 32.169 32.600 0.208 0.000 1.374 146 M HN 0.426 nan 8.290 nan 0.000 0.411 147 T N 0.515 115.149 114.554 0.134 0.000 2.857 147 T HA 0.003 4.355 4.350 0.005 0.000 0.266 147 T C 1.910 176.607 174.700 -0.006 0.000 1.048 147 T CA 1.282 63.405 62.100 0.037 0.000 1.139 147 T CB -0.231 68.713 68.868 0.127 0.000 0.874 147 T HN 0.470 nan 8.240 nan 0.000 0.455 148 A N 1.527 124.374 122.820 0.045 0.000 1.858 148 A HA -0.190 4.133 4.320 0.005 0.000 0.216 148 A C 2.018 179.599 177.584 -0.006 0.000 1.190 148 A CA 2.310 54.350 52.037 0.005 0.000 0.617 148 A CB -1.094 17.896 19.000 -0.017 0.000 0.827 148 A HN 0.651 nan 8.150 nan 0.000 0.443 149 H N -0.623 118.416 119.070 -0.050 0.000 2.319 149 H HA -0.164 4.394 4.556 0.004 0.000 0.297 149 H C 1.960 177.234 175.328 -0.091 0.000 1.097 149 H CA 2.345 58.360 56.048 -0.054 0.000 1.285 149 H CB -0.369 29.386 29.762 -0.012 0.000 1.368 149 H HN 0.408 nan 8.280 nan 0.000 0.495 150 M N -0.230 119.212 119.600 -0.265 0.000 2.144 150 M HA -0.128 4.355 4.480 0.005 0.000 0.260 150 M C 0.584 176.616 176.300 -0.446 0.000 1.067 150 M CA 1.614 56.657 55.300 -0.427 0.000 1.095 150 M CB 0.075 32.452 32.600 -0.372 0.000 1.365 150 M HN 0.334 nan 8.290 nan 0.000 0.406 151 L N 0.320 121.366 121.223 -0.296 0.000 3.036 151 L HA 0.313 4.656 4.340 0.005 0.000 0.237 151 L C 0.759 177.534 176.870 -0.158 0.000 1.319 151 L CA -0.119 54.561 54.840 -0.267 0.000 1.112 151 L CB -0.307 41.665 42.059 -0.144 0.000 1.480 151 L HN 0.555 nan 8.230 nan 0.000 0.506 152 G N 0.144 108.810 108.800 -0.223 0.000 2.272 152 G HA2 -0.268 3.694 3.960 0.005 0.000 0.280 152 G HA3 -0.268 3.694 3.960 0.005 0.000 0.280 152 G C 0.870 175.736 174.900 -0.057 0.000 1.067 152 G CA 0.243 45.255 45.100 -0.146 0.000 0.902 152 G HN 0.596 nan 8.290 nan 0.000 0.500 153 G N -0.662 108.081 108.800 -0.096 0.000 2.572 153 G HA2 0.157 4.120 3.960 0.005 0.000 0.216 153 G HA3 0.157 4.120 3.960 0.005 0.000 0.216 153 G C 1.083 175.914 174.900 -0.115 0.000 1.133 153 G CA 1.422 46.413 45.100 -0.181 0.000 0.791 153 G HN 0.548 nan 8.290 nan 0.000 0.538 154 D N 1.216 121.598 120.400 -0.031 0.000 2.137 154 D HA 0.102 4.745 4.640 0.005 0.000 0.202 154 D C 2.477 178.763 176.300 -0.025 0.000 0.970 154 D CA 0.899 54.896 54.000 -0.004 0.000 0.837 154 D CB -0.235 40.601 40.800 0.061 0.000 0.981 154 D HN 0.236 nan 8.370 nan 0.000 0.475 155 A N 0.216 123.019 122.820 -0.029 0.000 2.276 155 A HA 0.247 4.570 4.320 0.005 0.000 0.205 155 A C 1.726 179.297 177.584 -0.021 0.000 1.234 155 A CA 1.216 53.238 52.037 -0.024 0.000 0.797 155 A CB -0.603 18.378 19.000 -0.032 0.000 0.769 155 A HN 0.251 nan 8.150 nan 0.000 0.491 156 A N -2.816 119.978 122.820 -0.044 0.000 2.508 156 A HA 0.499 4.822 4.320 0.005 0.000 0.250 156 A C 1.510 179.061 177.584 -0.055 0.000 1.208 156 A CA 0.927 52.933 52.037 -0.051 0.000 0.960 156 A CB -0.034 18.894 19.000 -0.120 0.000 1.099 156 A HN 1.714 nan 8.150 nan 0.000 0.542 157 G N -1.783 106.989 108.800 -0.047 0.000 2.201 157 G HA2 0.208 4.171 3.960 0.005 0.000 0.212 157 G HA3 0.208 4.171 3.960 0.005 0.000 0.212 157 G C 1.452 176.326 174.900 -0.044 0.000 0.994 157 G CA 0.657 45.735 45.100 -0.037 0.000 0.644 157 G HN 2.067 nan 8.290 nan 0.000 0.508 158 G N -0.883 107.878 108.800 -0.066 0.000 2.137 158 G HA2 -0.005 3.958 3.960 0.005 0.000 0.237 158 G HA3 -0.005 3.958 3.960 0.005 0.000 0.237 158 G C 1.022 175.879 174.900 -0.072 0.000 1.002 158 G CA 1.706 46.768 45.100 -0.063 0.000 0.702 158 G HN 2.067 nan 8.290 nan 0.000 0.515 159 T N -2.238 112.259 114.554 -0.094 0.000 3.086 159 T HA 0.463 4.816 4.350 0.005 0.000 0.250 159 T C 1.023 175.643 174.700 -0.133 0.000 1.074 159 T CA 0.338 62.383 62.100 -0.092 0.000 0.988 159 T CB 1.039 69.860 68.868 -0.078 0.000 0.988 159 T HN 0.525 nan 8.240 nan 0.000 0.530 160 V N 3.294 123.083 119.914 -0.207 0.000 2.529 160 V HA 0.323 4.446 4.120 0.005 0.000 0.292 160 V C 0.828 176.828 176.094 -0.156 0.000 1.028 160 V CA -0.694 61.422 62.300 -0.307 0.000 1.074 160 V CB -0.714 30.758 31.823 -0.585 0.000 0.958 160 V HN 0.870 nan 8.190 nan 0.000 0.481 161 C N 3.201 122.451 119.300 -0.084 0.000 3.171 161 C HA 1.076 5.539 4.460 0.005 0.000 0.308 161 C C 0.193 175.243 174.990 0.099 0.000 1.334 161 C CA -0.064 58.962 59.018 0.014 0.000 1.473 161 C CB 1.163 28.915 27.740 0.020 0.000 1.866 161 C HN 1.118 nan 8.230 nan 0.000 0.465 162 G N 0.094 108.977 108.800 0.138 0.000 2.650 162 G HA2 0.914 4.876 3.960 0.005 0.000 0.310 162 G HA3 0.914 4.876 3.960 0.005 0.000 0.310 162 G C -0.929 174.093 174.900 0.203 0.000 1.270 162 G CA 0.249 45.466 45.100 0.195 0.000 0.810 162 G HN 1.832 nan 8.290 nan 0.000 0.493 163 T N -3.039 111.633 114.554 0.195 0.000 2.864 163 T HA 0.656 5.009 4.350 0.005 0.000 0.299 163 T C -1.048 173.734 174.700 0.136 0.000 1.166 163 T CA -0.616 61.594 62.100 0.184 0.000 1.007 163 T CB 1.603 70.609 68.868 0.231 0.000 1.219 163 T HN 0.818 nan 8.240 nan 0.000 0.506 164 V N 2.846 122.832 119.914 0.121 0.000 2.465 164 V HA 0.610 4.732 4.120 0.005 0.000 0.279 164 V C 1.109 177.241 176.094 0.063 0.000 1.045 164 V CA -0.074 62.280 62.300 0.090 0.000 0.938 164 V CB 0.902 32.783 31.823 0.097 0.000 0.986 164 V HN 1.291 nan 8.190 nan 0.000 0.467 165 T N 0.686 115.252 114.554 0.020 0.000 2.841 165 T HA 0.340 4.693 4.350 0.005 0.000 0.276 165 T C 1.024 175.695 174.700 -0.048 0.000 1.003 165 T CA 0.114 62.205 62.100 -0.014 0.000 0.995 165 T CB 1.624 70.459 68.868 -0.055 0.000 1.260 165 T HN 0.632 nan 8.240 nan 0.000 0.581 166 S N -1.365 114.295 115.700 -0.066 0.000 2.548 166 S HA 0.549 5.022 4.470 0.005 0.000 0.215 166 S C 0.972 175.508 174.600 -0.107 0.000 0.976 166 S CA 0.132 58.297 58.200 -0.057 0.000 0.908 166 S CB -0.612 62.575 63.200 -0.022 0.000 0.781 166 S HN 1.621 nan 8.310 nan 0.000 0.519 167 G N -0.818 107.873 108.800 -0.182 0.000 2.316 167 G HA2 0.433 4.395 3.960 0.005 0.000 0.296 167 G HA3 0.433 4.395 3.960 0.005 0.000 0.296 167 G C 0.445 175.210 174.900 -0.225 0.000 1.399 167 G CA -0.203 44.736 45.100 -0.268 0.000 0.833 167 G HN 0.336 nan 8.290 nan 0.000 0.565 168 G N -0.605 108.070 108.800 -0.208 0.000 2.476 168 G HA2 -0.096 3.866 3.960 0.005 0.000 0.218 168 G HA3 -0.096 3.866 3.960 0.005 0.000 0.218 168 G C 1.789 176.572 174.900 -0.195 0.000 1.164 168 G CA 2.620 47.617 45.100 -0.172 0.000 0.768 168 G HN 0.965 nan 8.290 nan 0.000 0.560 169 T N 0.200 114.643 114.554 -0.186 0.000 2.684 169 T HA -0.125 4.228 4.350 0.005 0.000 0.267 169 T C 2.109 176.677 174.700 -0.220 0.000 1.036 169 T CA 1.592 63.579 62.100 -0.188 0.000 1.148 169 T CB -0.200 68.600 68.868 -0.113 0.000 0.863 169 T HN 0.526 nan 8.240 nan 0.000 0.436 170 E N 0.482 120.542 120.200 -0.232 0.000 2.077 170 E HA -0.130 4.223 4.350 0.005 0.000 0.193 170 E C 2.420 178.838 176.600 -0.304 0.000 0.989 170 E CA 1.153 57.337 56.400 -0.359 0.000 0.800 170 E CB -0.047 29.450 29.700 -0.340 0.000 0.746 170 E HN 0.361 nan 8.360 nan 0.000 0.452 171 S N 0.969 116.545 115.700 -0.207 0.000 2.359 171 S HA -0.209 4.264 4.470 0.005 0.000 0.222 171 S C 2.008 176.490 174.600 -0.197 0.000 1.038 171 S CA 1.313 59.423 58.200 -0.150 0.000 1.051 171 S CB -0.409 62.733 63.200 -0.097 0.000 0.944 171 S HN 0.269 nan 8.310 nan 0.000 0.433 172 L N 1.157 122.224 121.223 -0.260 0.000 1.989 172 L HA -0.157 4.186 4.340 0.005 0.000 0.211 172 L C 2.401 179.100 176.870 -0.286 0.000 1.071 172 L CA 1.198 55.792 54.840 -0.410 0.000 0.749 172 L CB -0.729 40.985 42.059 -0.575 0.000 0.890 172 L HN 0.306 nan 8.230 nan 0.000 0.431 173 L N -0.563 120.554 121.223 -0.178 0.000 1.989 173 L HA -0.278 4.064 4.340 0.005 0.000 0.211 173 L C 2.626 179.538 176.870 0.070 0.000 1.071 173 L CA 1.479 56.371 54.840 0.087 0.000 0.749 173 L CB -0.680 41.454 42.059 0.124 0.000 0.890 173 L HN 0.294 nan 8.230 nan 0.000 0.431 174 L N -0.203 120.984 121.223 -0.060 0.000 2.013 174 L HA -0.259 4.084 4.340 0.005 0.000 0.212 174 L C 2.924 179.798 176.870 0.006 0.000 1.073 174 L CA 1.449 56.311 54.840 0.038 0.000 0.753 174 L CB -0.728 41.355 42.059 0.039 0.000 0.890 174 L HN 0.275 nan 8.230 nan 0.000 0.432 175 A N -0.320 122.467 122.820 -0.055 0.000 1.865 175 A HA -0.269 4.054 4.320 0.005 0.000 0.217 175 A C 2.303 179.878 177.584 -0.014 0.000 1.191 175 A CA 2.043 54.031 52.037 -0.081 0.000 0.623 175 A CB -0.513 18.312 19.000 -0.292 0.000 0.826 175 A HN 0.319 nan 8.150 nan 0.000 0.444 176 M N -0.350 119.270 119.600 0.034 0.000 2.106 176 M HA -0.191 4.292 4.480 0.005 0.000 0.259 176 M C 2.133 178.439 176.300 0.010 0.000 1.068 176 M CA 2.158 57.547 55.300 0.150 0.000 1.100 176 M CB -1.247 31.483 32.600 0.216 0.000 1.351 176 M HN 0.572 nan 8.290 nan 0.000 0.404 177 K N -0.316 119.912 120.400 -0.288 0.000 2.097 177 K HA -0.129 4.194 4.320 0.005 0.000 0.206 177 K C 1.884 178.398 176.600 -0.144 0.000 1.049 177 K CA 1.708 57.720 56.287 -0.459 0.000 0.933 177 K CB 0.044 32.088 32.500 -0.760 0.000 0.717 177 K HN 0.268 nan 8.250 nan 0.000 0.442 178 T N 0.307 114.801 114.554 -0.101 0.000 2.643 178 T HA -0.162 4.191 4.350 0.005 0.000 0.264 178 T C 1.620 176.277 174.700 -0.071 0.000 1.045 178 T CA 1.715 63.749 62.100 -0.110 0.000 1.155 178 T CB -0.513 68.218 68.868 -0.228 0.000 0.863 178 T HN 0.324 nan 8.240 nan 0.000 0.420 179 Y N 1.107 121.464 120.300 0.094 0.000 2.207 179 Y HA -0.145 4.408 4.550 0.004 0.000 0.287 179 Y C 2.830 178.843 175.900 0.188 0.000 1.156 179 Y CA 1.146 59.349 58.100 0.173 0.000 1.182 179 Y CB -0.171 38.383 38.460 0.156 0.000 0.979 179 Y HN 0.050 nan 8.280 nan 0.000 0.521 180 R N 0.616 121.255 120.500 0.232 0.000 2.081 180 R HA -0.181 4.161 4.340 0.005 0.000 0.235 180 R C 1.319 177.660 176.300 0.068 0.000 1.131 180 R CA 2.126 58.311 56.100 0.142 0.000 0.960 180 R CB -0.239 30.124 30.300 0.106 0.000 0.856 180 R HN 0.259 nan 8.270 nan 0.000 0.436 181 D N -0.702 119.714 120.400 0.027 0.000 2.183 181 D HA -0.149 4.493 4.640 0.005 0.000 0.203 181 D C 1.363 177.512 176.300 -0.251 0.000 0.969 181 D CA 0.860 54.844 54.000 -0.027 0.000 0.842 181 D CB -0.347 40.495 40.800 0.070 0.000 0.957 181 D HN 0.378 nan 8.370 nan 0.000 0.484 182 W N 2.081 123.015 121.300 -0.610 0.000 2.378 182 W HA -0.045 4.618 4.660 0.005 0.000 0.313 182 W C 2.306 178.609 176.519 -0.360 0.000 1.197 182 W CA 2.103 58.913 57.345 -0.892 0.000 1.304 182 W CB -0.464 28.629 29.460 -0.611 0.000 1.148 182 W HN -0.069 nan 8.180 nan 0.000 0.494 183 A N 1.177 123.863 122.820 -0.223 0.000 1.940 183 A HA -0.251 4.072 4.320 0.005 0.000 0.219 183 A C 2.162 179.559 177.584 -0.311 0.000 1.176 183 A CA 2.168 53.972 52.037 -0.389 0.000 0.631 183 A CB -1.062 17.902 19.000 -0.060 0.000 0.814 183 A HN 0.519 nan 8.150 nan 0.000 0.446 184 R N -0.496 119.894 120.500 -0.183 0.000 2.075 184 R HA -0.001 4.341 4.340 0.005 0.000 0.232 184 R C 2.228 178.447 176.300 -0.136 0.000 1.126 184 R CA 1.446 57.475 56.100 -0.117 0.000 0.963 184 R CB -0.418 29.855 30.300 -0.044 0.000 0.858 184 R HN 0.386 nan 8.270 nan 0.000 0.435 185 A N 0.303 123.021 122.820 -0.169 0.000 1.872 185 A HA -0.121 4.202 4.320 0.005 0.000 0.214 185 A C 2.265 179.763 177.584 -0.144 0.000 1.187 185 A CA 1.880 53.863 52.037 -0.092 0.000 0.614 185 A CB -0.788 18.234 19.000 0.037 0.000 0.826 185 A HN 0.651 nan 8.150 nan 0.000 0.442 186 T N -2.440 111.921 114.554 -0.322 0.000 2.866 186 T HA 0.065 4.418 4.350 0.005 0.000 0.250 186 T C 1.617 176.140 174.700 -0.295 0.000 1.033 186 T CA 1.244 63.151 62.100 -0.321 0.000 1.145 186 T CB -0.239 68.326 68.868 -0.504 0.000 0.866 186 T HN 0.352 nan 8.240 nan 0.000 0.434 187 K N 0.883 121.042 120.400 -0.401 0.000 2.404 187 K HA 0.399 4.722 4.320 0.005 0.000 0.194 187 K C 1.277 177.774 176.600 -0.172 0.000 1.023 187 K CA 0.285 56.408 56.287 -0.274 0.000 1.094 187 K CB 0.151 32.455 32.500 -0.326 0.000 0.841 187 K HN 0.558 nan 8.250 nan 0.000 0.523 188 G N 2.266 110.973 108.800 -0.156 0.000 2.258 188 G HA2 -0.274 3.689 3.960 0.005 0.000 0.274 188 G HA3 -0.274 3.689 3.960 0.005 0.000 0.274 188 G C 0.069 174.926 174.900 -0.071 0.000 1.021 188 G CA 0.017 45.062 45.100 -0.093 0.000 0.798 188 G HN 0.328 nan 8.290 nan 0.000 0.507 189 I N 1.728 122.246 120.570 -0.087 0.000 2.347 189 I HA 0.216 4.388 4.170 0.005 0.000 0.294 189 I C 1.689 177.793 176.117 -0.022 0.000 1.090 189 I CA 0.518 61.789 61.300 -0.049 0.000 1.314 189 I CB 0.821 38.790 38.000 -0.051 0.000 1.423 189 I HN 0.246 nan 8.210 nan 0.000 0.503 190 T N 1.458 116.008 114.554 -0.006 0.000 3.069 190 T HA 0.350 4.703 4.350 0.005 0.000 0.252 190 T C 0.623 175.338 174.700 0.025 0.000 1.053 190 T CA -0.047 62.059 62.100 0.010 0.000 0.964 190 T CB 0.351 69.224 68.868 0.009 0.000 1.005 190 T HN 0.581 nan 8.240 nan 0.000 0.532 191 A N 2.343 125.178 122.820 0.025 0.000 3.216 191 A HA 0.689 5.012 4.320 0.005 0.000 0.321 191 A C -3.065 174.543 177.584 0.041 0.000 1.042 191 A CA -1.404 50.654 52.037 0.036 0.000 0.838 191 A CB 0.547 19.565 19.000 0.029 0.000 1.136 191 A HN 0.266 nan 8.150 nan 0.000 0.483 192 P HA 0.370 nan 4.420 nan 0.000 0.272 192 P C -0.295 177.045 177.300 0.067 0.000 1.223 192 P CA 0.184 63.322 63.100 0.063 0.000 0.784 192 P CB 0.817 32.571 31.700 0.090 0.000 0.923 193 E N 0.320 120.554 120.200 0.057 0.000 2.312 193 E HA 0.727 5.080 4.350 0.005 0.000 0.267 193 E C -1.098 175.530 176.600 0.047 0.000 0.894 193 E CA -1.153 55.275 56.400 0.048 0.000 0.773 193 E CB 2.398 32.113 29.700 0.024 0.000 1.241 193 E HN 0.405 nan 8.360 nan 0.000 0.432 194 A N 1.398 124.242 122.820 0.041 0.000 2.414 194 A HA 0.638 4.961 4.320 0.005 0.000 0.306 194 A C -1.146 176.420 177.584 -0.029 0.000 1.054 194 A CA -0.626 51.422 52.037 0.018 0.000 0.724 194 A CB 1.484 20.526 19.000 0.070 0.000 1.267 194 A HN 0.297 nan 8.150 nan 0.000 0.418 195 V N 2.756 122.626 119.914 -0.073 0.000 2.376 195 V HA 0.611 4.733 4.120 0.005 0.000 0.287 195 V C -0.157 175.848 176.094 -0.149 0.000 1.015 195 V CA -0.352 61.890 62.300 -0.096 0.000 0.834 195 V CB 1.020 32.789 31.823 -0.089 0.000 1.001 195 V HN 1.262 nan 8.190 nan 0.000 0.428 196 V N 3.715 123.521 119.914 -0.180 0.000 3.102 196 V HA 0.824 4.947 4.120 0.005 0.000 0.312 196 V C -2.934 173.068 176.094 -0.153 0.000 1.135 196 V CA -2.855 59.294 62.300 -0.251 0.000 1.022 196 V CB 2.515 34.016 31.823 -0.537 0.000 1.056 196 V HN 0.577 nan 8.190 nan 0.000 0.436 197 P HA 0.188 nan 4.420 nan 0.000 0.272 197 P C 0.675 177.958 177.300 -0.029 0.000 1.240 197 P CA 0.004 63.074 63.100 -0.050 0.000 0.791 197 P CB 0.926 32.615 31.700 -0.018 0.000 0.978 198 V N 1.154 121.077 119.914 0.014 0.000 3.305 198 V HA -0.131 3.992 4.120 0.005 0.000 0.269 198 V C 1.625 177.758 176.094 0.065 0.000 1.157 198 V CA 2.383 64.707 62.300 0.039 0.000 1.157 198 V CB -1.165 30.692 31.823 0.057 0.000 0.772 198 V HN 0.682 nan 8.190 nan 0.000 0.498 199 S N 0.115 115.859 115.700 0.073 0.000 2.503 199 S HA 0.342 4.815 4.470 0.005 0.000 0.217 199 S C 1.170 175.827 174.600 0.095 0.000 0.999 199 S CA 0.409 58.659 58.200 0.084 0.000 0.914 199 S CB -0.129 63.142 63.200 0.118 0.000 0.782 199 S HN 0.728 nan 8.310 nan 0.000 0.520 200 A N 2.990 125.856 122.820 0.075 0.000 2.555 200 A HA 0.101 4.424 4.320 0.005 0.000 0.233 200 A C 0.471 178.228 177.584 0.288 0.000 1.060 200 A CA 0.014 52.139 52.037 0.147 0.000 0.759 200 A CB -0.454 18.473 19.000 -0.123 0.000 0.995 200 A HN 0.628 nan 8.150 nan 0.000 0.506 201 H N 1.451 120.738 119.070 0.362 0.000 2.871 201 H HA 0.157 4.716 4.556 0.005 0.000 0.355 201 H C 1.462 176.919 175.328 0.216 0.000 1.092 201 H CA 0.671 56.857 56.048 0.230 0.000 1.420 201 H CB 0.896 30.735 29.762 0.129 0.000 1.400 201 H HN 0.719 nan 8.280 nan 0.000 0.604 202 A N 4.467 127.036 122.820 -0.419 0.000 2.131 202 A HA -0.131 4.191 4.320 0.005 0.000 0.220 202 A C 2.384 179.962 177.584 -0.011 0.000 1.158 202 A CA 1.342 53.267 52.037 -0.187 0.000 0.665 202 A CB -0.692 18.131 19.000 -0.295 0.000 0.795 202 A HN 0.803 nan 8.150 nan 0.000 0.460 203 A N -1.194 121.736 122.820 0.183 0.000 2.076 203 A HA -0.025 4.298 4.320 0.005 0.000 0.220 203 A C 1.830 179.367 177.584 -0.079 0.000 1.160 203 A CA 1.258 53.331 52.037 0.060 0.000 0.653 203 A CB -0.710 18.312 19.000 0.038 0.000 0.801 203 A HN 0.527 nan 8.150 nan 0.000 0.455 204 F N 0.159 120.139 119.950 0.051 0.000 2.186 204 F HA -0.145 4.385 4.527 0.004 0.000 0.299 204 F C 2.176 177.976 175.800 0.001 0.000 1.090 204 F CA 1.465 59.485 58.000 0.033 0.000 1.307 204 F CB -0.050 38.981 39.000 0.053 0.000 1.019 204 F HN 0.206 nan 8.300 nan 0.000 0.489 205 D N 0.184 120.678 120.400 0.157 0.000 2.144 205 D HA -0.183 4.460 4.640 0.005 0.000 0.199 205 D C 2.144 178.428 176.300 -0.027 0.000 0.984 205 D CA 1.031 55.072 54.000 0.068 0.000 0.834 205 D CB -0.306 40.521 40.800 0.044 0.000 0.955 205 D HN 0.226 nan 8.370 nan 0.000 0.465 206 K N 0.691 121.014 120.400 -0.128 0.000 2.032 206 K HA -0.145 4.177 4.320 0.005 0.000 0.209 206 K C 2.027 178.261 176.600 -0.610 0.000 1.048 206 K CA 1.344 57.387 56.287 -0.406 0.000 0.927 206 K CB -0.014 32.215 32.500 -0.452 0.000 0.712 206 K HN -0.002 nan 8.250 nan 0.000 0.441 207 A N 0.895 123.539 122.820 -0.294 0.000 1.933 207 A HA -0.093 4.230 4.320 0.005 0.000 0.218 207 A C 2.286 179.917 177.584 0.078 0.000 1.175 207 A CA 1.774 53.775 52.037 -0.060 0.000 0.628 207 A CB -0.733 18.412 19.000 0.242 0.000 0.814 207 A HN 0.472 nan 8.150 nan 0.000 0.444 208 A N -0.538 122.338 122.820 0.094 0.000 1.865 208 A HA -0.275 4.048 4.320 0.005 0.000 0.217 208 A C 2.145 179.784 177.584 0.091 0.000 1.191 208 A CA 1.922 54.034 52.037 0.124 0.000 0.623 208 A CB -0.694 18.369 19.000 0.106 0.000 0.826 208 A HN 0.640 nan 8.150 nan 0.000 0.444 209 Q N -1.792 118.037 119.800 0.049 0.000 2.050 209 Q HA -0.175 4.168 4.340 0.005 0.000 0.202 209 Q C 2.084 178.169 176.000 0.142 0.000 0.980 209 Q CA 1.766 57.629 55.803 0.100 0.000 0.840 209 Q CB -0.329 28.485 28.738 0.127 0.000 0.898 209 Q HN 0.785 nan 8.270 nan 0.000 0.424 210 Y N -0.691 119.451 120.300 -0.262 0.000 2.114 210 Y HA -0.170 4.382 4.550 0.005 0.000 0.284 210 Y C 1.751 177.428 175.900 -0.372 0.000 1.143 210 Y CA 0.831 58.642 58.100 -0.483 0.000 1.135 210 Y CB -0.598 37.239 38.460 -1.038 0.000 0.980 210 Y HN 0.126 nan 8.280 nan 0.000 0.499 211 F N -1.275 118.827 119.950 0.254 0.000 2.749 211 F HA 0.369 4.899 4.527 0.005 0.000 0.300 211 F C 1.627 177.502 175.800 0.125 0.000 1.103 211 F CA 0.327 58.429 58.000 0.170 0.000 1.342 211 F CB 0.104 39.209 39.000 0.176 0.000 1.098 211 F HN 0.092 nan 8.300 nan 0.000 0.586 212 G N 2.224 111.159 108.800 0.226 0.000 2.291 212 G HA2 -0.281 3.682 3.960 0.005 0.000 0.271 212 G HA3 -0.281 3.682 3.960 0.005 0.000 0.271 212 G C -0.298 174.698 174.900 0.160 0.000 1.099 212 G CA -0.357 44.839 45.100 0.159 0.000 0.919 212 G HN 0.340 nan 8.290 nan 0.000 0.496 213 I N -0.188 120.489 120.570 0.179 0.000 2.377 213 I HA 0.344 4.516 4.170 0.005 0.000 0.293 213 I C 0.681 176.869 176.117 0.118 0.000 0.987 213 I CA -0.896 60.499 61.300 0.158 0.000 1.185 213 I CB 1.808 39.930 38.000 0.204 0.000 1.341 213 I HN 0.070 nan 8.210 nan 0.000 0.455 214 K N 6.425 126.879 120.400 0.090 0.000 2.310 214 K HA 0.272 4.595 4.320 0.005 0.000 0.290 214 K C -1.058 175.579 176.600 0.062 0.000 1.077 214 K CA -0.561 55.766 56.287 0.067 0.000 0.922 214 K CB 0.617 33.147 32.500 0.049 0.000 1.057 214 K HN 0.389 nan 8.250 nan 0.000 0.479 215 L N 5.708 126.967 121.223 0.061 0.000 2.292 215 L HA 0.298 4.641 4.340 0.005 0.000 0.284 215 L C -1.211 175.672 176.870 0.022 0.000 1.065 215 L CA -0.319 54.551 54.840 0.049 0.000 0.806 215 L CB 1.619 43.720 42.059 0.070 0.000 1.175 215 L HN 0.336 nan 8.230 nan 0.000 0.431 216 V N 5.926 125.839 119.914 -0.001 0.000 2.378 216 V HA 0.528 4.650 4.120 0.005 0.000 0.288 216 V C -0.025 176.051 176.094 -0.030 0.000 1.016 216 V CA -0.701 61.592 62.300 -0.011 0.000 0.840 216 V CB 1.356 33.170 31.823 -0.016 0.000 0.994 216 V HN 0.649 nan 8.190 nan 0.000 0.431 217 R N 2.641 123.130 120.500 -0.019 0.000 2.255 217 R HA 0.550 4.893 4.340 0.005 0.000 0.326 217 R C 0.371 176.660 176.300 -0.019 0.000 0.986 217 R CA -0.357 55.728 56.100 -0.025 0.000 0.847 217 R CB 1.699 31.995 30.300 -0.007 0.000 1.111 217 R HN 0.874 nan 8.270 nan 0.000 0.452 218 T N 0.849 115.386 114.554 -0.028 0.000 2.918 218 T HA 0.496 4.849 4.350 0.005 0.000 0.283 218 T C -2.258 172.437 174.700 -0.008 0.000 1.001 218 T CA -2.030 60.057 62.100 -0.022 0.000 1.041 218 T CB 1.616 70.464 68.868 -0.033 0.000 1.028 218 T HN 0.194 nan 8.240 nan 0.000 0.511 219 P HA 0.475 nan 4.420 nan 0.000 0.279 219 P C -0.537 176.761 177.300 -0.004 0.000 1.276 219 P CA -0.811 62.288 63.100 -0.000 0.000 0.801 219 P CB 0.512 32.206 31.700 -0.011 0.000 1.127 220 L N -0.109 121.112 121.223 -0.005 0.000 2.347 220 L HA 0.522 4.865 4.340 0.005 0.000 0.268 220 L C 0.760 177.580 176.870 -0.084 0.000 1.019 220 L CA -0.824 54.004 54.840 -0.021 0.000 0.806 220 L CB 0.648 42.721 42.059 0.023 0.000 1.339 220 L HN 0.424 nan 8.230 nan 0.000 0.463 221 D N -0.423 119.910 120.400 -0.113 0.000 2.541 221 D HA 0.342 4.985 4.640 0.005 0.000 0.276 221 D C 0.776 176.909 176.300 -0.278 0.000 1.190 221 D CA -0.101 53.809 54.000 -0.150 0.000 1.095 221 D CB 0.449 41.190 40.800 -0.098 0.000 1.173 221 D HN 0.469 nan 8.370 nan 0.000 0.604 222 A N -0.836 121.841 122.820 -0.238 0.000 2.015 222 A HA -0.081 4.242 4.320 0.005 0.000 0.219 222 A C 1.197 178.574 177.584 -0.345 0.000 1.163 222 A CA 1.344 53.201 52.037 -0.300 0.000 0.646 222 A CB -0.617 18.281 19.000 -0.169 0.000 0.806 222 A HN 0.513 nan 8.150 nan 0.000 0.448 223 D N -2.242 118.038 120.400 -0.199 0.000 2.328 223 D HA 0.158 4.801 4.640 0.005 0.000 0.221 223 D C -0.441 175.890 176.300 0.052 0.000 1.072 223 D CA 0.085 54.051 54.000 -0.056 0.000 0.850 223 D CB -0.257 40.532 40.800 -0.018 0.000 0.922 223 D HN 0.494 nan 8.370 nan 0.000 0.516 224 Y N -0.385 119.861 120.300 -0.090 0.000 4.668 224 Y HA -0.328 4.224 4.550 0.004 0.000 0.234 224 Y C 0.682 176.573 175.900 -0.015 0.000 1.056 224 Y CA 0.378 58.424 58.100 -0.091 0.000 2.025 224 Y CB -2.002 36.312 38.460 -0.243 0.000 1.613 224 Y HN 0.053 nan 8.280 nan 0.000 0.653 225 R N 0.655 121.192 120.500 0.062 0.000 2.543 225 R HA 0.737 5.080 4.340 0.005 0.000 0.268 225 R C 0.683 176.997 176.300 0.023 0.000 1.067 225 R CA -0.153 55.974 56.100 0.046 0.000 1.142 225 R CB 0.607 30.918 30.300 0.019 0.000 1.110 225 R HN 0.198 nan 8.270 nan 0.000 0.549 226 A N 0.941 123.772 122.820 0.019 0.000 2.483 226 A HA -0.037 4.286 4.320 0.005 0.000 0.238 226 A C -0.037 177.539 177.584 -0.012 0.000 1.070 226 A CA -0.032 52.007 52.037 0.004 0.000 0.770 226 A CB 0.126 19.124 19.000 -0.004 0.000 1.008 226 A HN 0.688 nan 8.150 nan 0.000 0.497 227 D N 2.531 122.919 120.400 -0.019 0.000 2.441 227 D HA 0.269 4.912 4.640 0.005 0.000 0.221 227 D C 1.160 177.446 176.300 -0.024 0.000 1.156 227 D CA -0.234 53.751 54.000 -0.025 0.000 0.896 227 D CB 0.855 41.637 40.800 -0.029 0.000 1.028 227 D HN 0.189 nan 8.370 nan 0.000 0.509 228 V N 3.672 123.573 119.914 -0.021 0.000 2.568 228 V HA -0.234 3.888 4.120 0.005 0.000 0.253 228 V C 2.475 178.557 176.094 -0.019 0.000 1.072 228 V CA 1.844 64.131 62.300 -0.020 0.000 1.084 228 V CB -0.781 31.034 31.823 -0.014 0.000 0.676 228 V HN 0.577 nan 8.190 nan 0.000 0.469 229 A N 0.564 123.374 122.820 -0.017 0.000 1.855 229 A HA 0.011 4.334 4.320 0.005 0.000 0.215 229 A C 2.439 180.013 177.584 -0.018 0.000 1.191 229 A CA 1.795 53.824 52.037 -0.013 0.000 0.613 229 A CB -0.891 18.102 19.000 -0.012 0.000 0.829 229 A HN 0.593 nan 8.150 nan 0.000 0.442 230 A N -0.730 122.076 122.820 -0.022 0.000 2.070 230 A HA -0.091 4.231 4.320 0.005 0.000 0.220 230 A C 2.191 179.755 177.584 -0.033 0.000 1.159 230 A CA 1.710 53.732 52.037 -0.024 0.000 0.656 230 A CB -0.575 18.411 19.000 -0.023 0.000 0.800 230 A HN 0.568 nan 8.150 nan 0.000 0.453 231 M N -1.588 117.988 119.600 -0.040 0.000 2.123 231 M HA -0.096 4.387 4.480 0.005 0.000 0.263 231 M C 2.413 178.667 176.300 -0.076 0.000 1.069 231 M CA 1.714 56.978 55.300 -0.060 0.000 1.133 231 M CB -0.321 32.241 32.600 -0.064 0.000 1.356 231 M HN 0.474 nan 8.290 nan 0.000 0.415 232 R N 0.590 121.054 120.500 -0.059 0.000 2.091 232 R HA -0.175 4.168 4.340 0.005 0.000 0.238 232 R C 2.012 178.287 176.300 -0.041 0.000 1.136 232 R CA 1.490 57.556 56.100 -0.057 0.000 0.959 232 R CB -0.109 30.195 30.300 0.007 0.000 0.856 232 R HN 0.281 nan 8.270 nan 0.000 0.437 233 E N -0.024 120.161 120.200 -0.024 0.000 2.118 233 E HA -0.178 4.175 4.350 0.005 0.000 0.195 233 E C 1.575 178.162 176.600 -0.022 0.000 0.992 233 E CA 1.504 57.896 56.400 -0.014 0.000 0.804 233 E CB -0.086 29.607 29.700 -0.012 0.000 0.741 233 E HN 0.481 nan 8.360 nan 0.000 0.458 234 A N 0.433 123.230 122.820 -0.038 0.000 2.218 234 A HA 0.110 4.433 4.320 0.005 0.000 0.209 234 A C 1.232 178.786 177.584 -0.050 0.000 1.168 234 A CA -0.222 51.793 52.037 -0.037 0.000 0.804 234 A CB -0.055 18.923 19.000 -0.037 0.000 0.834 234 A HN 0.070 nan 8.150 nan 0.000 0.482 235 I N 1.878 122.398 120.570 -0.083 0.000 2.618 235 I HA 0.119 4.292 4.170 0.005 0.000 0.284 235 I C 1.075 177.164 176.117 -0.046 0.000 1.146 235 I CA 0.251 61.484 61.300 -0.112 0.000 1.425 235 I CB 1.000 38.831 38.000 -0.281 0.000 1.383 235 I HN 0.376 nan 8.210 nan 0.000 0.562 236 T N 3.274 117.813 114.554 -0.024 0.000 2.807 236 T HA 0.471 4.824 4.350 0.005 0.000 0.277 236 T C -2.207 172.507 174.700 0.023 0.000 1.006 236 T CA -1.650 60.454 62.100 0.008 0.000 1.006 236 T CB 1.747 70.618 68.868 0.006 0.000 1.274 236 T HN 0.249 nan 8.240 nan 0.000 0.569 237 P HA 0.183 nan 4.420 nan 0.000 0.233 237 P C 0.810 178.119 177.300 0.015 0.000 1.167 237 P CA 0.402 63.520 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 0.014 4.756 4.740 0.005 0.000 0.185 238 N C 0.205 175.725 175.510 0.018 0.000 1.098 238 N CA 0.513 53.570 53.050 0.011 0.000 0.872 238 N CB -0.469 38.026 38.487 0.013 0.000 0.970 238 N HN 0.029 nan 8.380 nan 0.000 0.467 239 T N 0.704 115.265 114.554 0.012 0.000 2.829 239 T HA 0.085 4.437 4.350 0.005 0.000 0.293 239 T C 1.590 176.308 174.700 0.031 0.000 0.970 239 T CA 0.044 62.148 62.100 0.008 0.000 1.168 239 T CB 1.030 69.880 68.868 -0.030 0.000 0.911 239 T HN 0.069 nan 8.240 nan 0.000 0.535 240 V N 3.001 122.946 119.914 0.052 0.000 3.645 240 V HA 0.618 4.741 4.120 0.005 0.000 0.275 240 V C 0.339 176.461 176.094 0.047 0.000 1.356 240 V CA 0.043 62.413 62.300 0.116 0.000 1.051 240 V CB 0.264 32.190 31.823 0.172 0.000 0.828 240 V HN 0.553 nan 8.190 nan 0.000 0.441 241 V N 0.356 120.238 119.914 -0.053 0.000 3.108 241 V HA 0.667 4.790 4.120 0.005 0.000 0.287 241 V C -1.400 174.612 176.094 -0.136 0.000 1.436 241 V CA 0.070 62.244 62.300 -0.209 0.000 1.001 241 V CB 2.173 33.782 31.823 -0.357 0.000 1.141 241 V HN 0.915 nan 8.190 nan 0.000 0.443 242 V N 2.841 122.663 119.914 -0.152 0.000 3.001 242 V HA 1.111 5.234 4.120 0.005 0.000 0.314 242 V C -0.253 175.785 176.094 -0.094 0.000 1.099 242 V CA 0.015 62.243 62.300 -0.120 0.000 0.989 242 V CB 1.630 33.385 31.823 -0.113 0.000 1.040 242 V HN 2.236 nan 8.190 nan 0.000 0.434 243 A N 1.670 124.422 122.820 -0.113 0.000 2.515 243 A HA 1.053 5.376 4.320 0.005 0.000 0.296 243 A C -0.108 177.436 177.584 -0.067 0.000 1.094 243 A CA -0.291 51.714 52.037 -0.053 0.000 0.718 243 A CB 1.814 20.762 19.000 -0.086 0.000 1.307 243 A HN 2.176 nan 8.150 nan 0.000 0.408 244 G N -0.106 108.692 108.800 -0.003 0.000 2.667 244 G HA2 0.570 4.533 3.960 0.005 0.000 0.298 244 G HA3 0.570 4.533 3.960 0.005 0.000 0.298 244 G C -0.863 174.065 174.900 0.048 0.000 1.377 244 G CA -0.329 44.771 45.100 -0.000 0.000 0.964 244 G HN 0.857 nan 8.290 nan 0.000 0.493 245 S N -0.416 115.318 115.700 0.056 0.000 2.489 245 S HA 0.719 5.191 4.470 0.005 0.000 0.291 245 S C 0.139 174.761 174.600 0.037 0.000 1.151 245 S CA -0.286 57.965 58.200 0.086 0.000 1.082 245 S CB 1.838 65.107 63.200 0.116 0.000 1.019 245 S HN 1.441 nan 8.310 nan 0.000 0.492 246 A N 3.714 126.548 122.820 0.025 0.000 3.266 246 A HA 0.626 4.948 4.320 0.005 0.000 0.310 246 A C -3.038 174.517 177.584 -0.049 0.000 1.066 246 A CA -1.305 50.707 52.037 -0.042 0.000 0.839 246 A CB 0.316 19.285 19.000 -0.052 0.000 1.192 246 A HN 0.505 nan 8.150 nan 0.000 0.496 247 P HA 0.518 nan 4.420 nan 0.000 0.285 247 P C 0.599 177.889 177.300 -0.016 0.000 1.285 247 P CA -0.243 62.805 63.100 -0.087 0.000 0.854 247 P CB 0.998 32.531 31.700 -0.279 0.000 1.180 248 G N -0.691 108.109 108.800 -0.000 0.000 2.544 248 G HA2 -0.001 3.961 3.960 0.005 0.000 0.242 248 G HA3 -0.001 3.961 3.960 0.005 0.000 0.242 248 G C 0.191 175.122 174.900 0.051 0.000 1.247 248 G CA -0.155 44.987 45.100 0.071 0.000 0.840 248 G HN 0.557 nan 8.290 nan 0.000 0.578 249 Y N 2.461 122.787 120.300 0.043 0.000 2.263 249 Y HA -0.005 4.548 4.550 0.004 0.000 0.292 249 Y C -0.037 175.864 175.900 0.000 0.000 1.130 249 Y CA 1.483 59.621 58.100 0.063 0.000 1.179 249 Y CB -0.560 38.044 38.460 0.240 0.000 0.998 249 Y HN 0.432 nan 8.280 nan 0.000 0.532 250 P HA -0.147 nan 4.420 nan 0.000 0.213 250 P C 0.502 177.506 177.300 -0.492 0.000 1.170 250 P CA 2.520 65.377 63.100 -0.405 0.000 0.898 250 P CB -0.072 31.198 31.700 -0.716 0.000 0.787 251 H N -4.027 114.946 119.070 -0.161 0.000 2.986 251 H HA 0.414 4.972 4.556 0.005 0.000 0.267 251 H C 1.190 176.331 175.328 -0.311 0.000 1.072 251 H CA 0.308 56.209 56.048 -0.245 0.000 1.202 251 H CB 0.284 29.904 29.762 -0.237 0.000 1.535 251 H HN 0.104 nan 8.280 nan 0.000 0.522 252 G N 1.544 110.174 108.800 -0.284 0.000 2.148 252 G HA2 -0.304 3.659 3.960 0.005 0.000 0.254 252 G HA3 -0.304 3.659 3.960 0.005 0.000 0.254 252 G C 0.362 175.066 174.900 -0.326 0.000 0.981 252 G CA 0.406 45.236 45.100 -0.450 0.000 0.670 252 G HN 0.493 nan 8.290 nan 0.000 0.528 253 V N -1.721 118.104 119.914 -0.148 0.000 2.617 253 V HA 0.846 4.969 4.120 0.005 0.000 0.298 253 V C 0.561 176.621 176.094 -0.057 0.000 1.048 253 V CA -0.975 61.279 62.300 -0.077 0.000 0.964 253 V CB 2.117 33.946 31.823 0.010 0.000 1.004 253 V HN 0.635 nan 8.190 nan 0.000 0.466 254 V N 4.204 124.092 119.914 -0.043 0.000 2.348 254 V HA 0.323 4.446 4.120 0.005 0.000 0.270 254 V C 0.152 176.245 176.094 -0.001 0.000 1.037 254 V CA -0.487 61.795 62.300 -0.030 0.000 0.872 254 V CB 0.271 32.070 31.823 -0.040 0.000 1.002 254 V HN 0.970 nan 8.190 nan 0.000 0.464 255 D N 6.608 127.014 120.400 0.009 0.000 2.406 255 D HA 0.093 4.736 4.640 0.005 0.000 0.234 255 D C -2.265 174.041 176.300 0.010 0.000 1.196 255 D CA -1.040 52.968 54.000 0.013 0.000 0.881 255 D CB 0.549 41.356 40.800 0.012 0.000 1.205 255 D HN 0.333 nan 8.370 nan 0.000 0.453 256 P HA 0.083 nan 4.420 nan 0.000 0.249 256 P C 0.854 178.155 177.300 0.002 0.000 1.737 256 P CA -0.168 62.935 63.100 0.005 0.000 1.128 256 P CB 0.028 31.728 31.700 -0.001 0.000 1.942 257 I N 3.420 123.997 120.570 0.011 0.000 2.179 257 I HA -0.125 4.048 4.170 0.005 0.000 0.242 257 I C -0.644 175.466 176.117 -0.013 0.000 1.088 257 I CA 1.414 62.714 61.300 -0.000 0.000 1.357 257 I CB -2.635 35.377 38.000 0.021 0.000 1.051 257 I HN 0.192 nan 8.210 nan 0.000 0.409 258 P HA -0.160 nan 4.420 nan 0.000 0.216 258 P C 1.537 178.831 177.300 -0.010 0.000 1.153 258 P CA 1.522 64.614 63.100 -0.013 0.000 0.858 258 P CB 0.063 31.760 31.700 -0.005 0.000 0.789 259 E N -0.756 119.441 120.200 -0.006 0.000 2.047 259 E HA -0.109 4.244 4.350 0.005 0.000 0.191 259 E C 2.038 178.634 176.600 -0.006 0.000 0.987 259 E CA 0.934 57.332 56.400 -0.003 0.000 0.799 259 E CB -0.950 28.748 29.700 -0.003 0.000 0.752 259 E HN 0.234 nan 8.360 nan 0.000 0.449 260 I N 0.547 121.108 120.570 -0.014 0.000 2.179 260 I HA -0.280 3.893 4.170 0.005 0.000 0.242 260 I C 2.335 178.438 176.117 -0.025 0.000 1.088 260 I CA 1.047 62.333 61.300 -0.024 0.000 1.357 260 I CB -0.467 37.513 38.000 -0.033 0.000 1.051 260 I HN 0.088 nan 8.210 nan 0.000 0.409 261 A N 1.047 123.850 122.820 -0.029 0.000 1.883 261 A HA -0.226 4.097 4.320 0.005 0.000 0.217 261 A C 2.571 180.151 177.584 -0.007 0.000 1.186 261 A CA 2.201 54.219 52.037 -0.031 0.000 0.624 261 A CB -0.910 18.063 19.000 -0.046 0.000 0.822 261 A HN 0.453 nan 8.150 nan 0.000 0.444 262 A N -0.474 122.346 122.820 0.001 0.000 1.877 262 A HA -0.068 4.255 4.320 0.005 0.000 0.216 262 A C 2.199 179.808 177.584 0.042 0.000 1.186 262 A CA 1.453 53.500 52.037 0.017 0.000 0.620 262 A CB -0.689 18.319 19.000 0.012 0.000 0.822 262 A HN 0.567 nan 8.150 nan 0.000 0.443 263 L N -0.813 120.436 121.223 0.042 0.000 2.081 263 L HA -0.257 4.086 4.340 0.005 0.000 0.212 263 L C 2.775 179.718 176.870 0.122 0.000 1.080 263 L CA 1.657 56.546 54.840 0.081 0.000 0.754 263 L CB -0.428 41.645 42.059 0.023 0.000 0.893 263 L HN 0.464 nan 8.230 nan 0.000 0.433 264 A N -0.451 122.400 122.820 0.052 0.000 1.854 264 A HA -0.092 4.230 4.320 0.005 0.000 0.214 264 A C 2.455 180.095 177.584 0.092 0.000 1.192 264 A CA 1.384 53.448 52.037 0.045 0.000 0.611 264 A CB -0.868 18.123 19.000 -0.014 0.000 0.832 264 A HN 0.509 nan 8.150 nan 0.000 0.442 265 A N -0.268 122.592 122.820 0.066 0.000 1.986 265 A HA -0.248 4.075 4.320 0.005 0.000 0.220 265 A C 1.968 179.598 177.584 0.076 0.000 1.171 265 A CA 2.044 54.121 52.037 0.066 0.000 0.640 265 A CB -0.620 18.406 19.000 0.042 0.000 0.811 265 A HN 0.705 nan 8.150 nan 0.000 0.451 266 E N -0.879 119.374 120.200 0.089 0.000 2.038 266 E HA -0.259 4.094 4.350 0.005 0.000 0.195 266 E C 1.308 177.897 176.600 -0.019 0.000 1.000 266 E CA 1.636 58.057 56.400 0.034 0.000 0.803 266 E CB -0.163 29.567 29.700 0.050 0.000 0.750 266 E HN 0.809 nan 8.360 nan 0.000 0.448 267 H N -1.433 117.651 119.070 0.023 0.000 2.533 267 H HA 0.262 4.821 4.556 0.004 0.000 0.271 267 H C 0.781 176.140 175.328 0.052 0.000 1.000 267 H CA 0.619 56.684 56.048 0.029 0.000 1.149 267 H CB 0.675 30.449 29.762 0.020 0.000 1.375 267 H HN 0.379 nan 8.280 nan 0.000 0.582 268 G N 1.105 110.001 108.800 0.160 0.000 2.249 268 G HA2 -0.291 3.672 3.960 0.005 0.000 0.273 268 G HA3 -0.291 3.672 3.960 0.005 0.000 0.273 268 G C 0.365 175.415 174.900 0.249 0.000 1.036 268 G CA 0.829 46.031 45.100 0.170 0.000 0.824 268 G HN 0.600 nan 8.290 nan 0.000 0.504 269 I N -3.191 117.504 120.570 0.209 0.000 3.436 269 I HA 0.949 5.122 4.170 0.005 0.000 0.296 269 I C 0.866 177.019 176.117 0.059 0.000 1.143 269 I CA -1.147 60.286 61.300 0.222 0.000 1.009 269 I CB 1.309 39.383 38.000 0.124 0.000 1.301 269 I HN 0.147 nan 8.210 nan 0.000 0.503 270 G N -0.100 108.630 108.800 -0.116 0.000 2.476 270 G HA2 0.462 4.425 3.960 0.005 0.000 0.286 270 G HA3 0.462 4.425 3.960 0.005 0.000 0.286 270 G C -1.094 173.617 174.900 -0.315 0.000 1.177 270 G CA -0.407 44.465 45.100 -0.379 0.000 0.870 270 G HN 0.856 nan 8.290 nan 0.000 0.528 271 C N 1.900 121.081 119.300 -0.198 0.000 2.381 271 C HA 0.688 5.151 4.460 0.005 0.000 0.328 271 C C -0.474 174.497 174.990 -0.032 0.000 1.190 271 C CA -1.025 57.923 59.018 -0.115 0.000 1.369 271 C CB -0.227 27.466 27.740 -0.078 0.000 2.029 271 C HN 0.935 nan 8.230 nan 0.000 0.448 272 H N 3.566 122.602 119.070 -0.056 0.000 2.467 272 H HA 0.680 5.239 4.556 0.005 0.000 0.326 272 H C -0.857 174.492 175.328 0.034 0.000 1.094 272 H CA -0.240 55.841 56.048 0.055 0.000 1.253 272 H CB 1.461 31.353 29.762 0.217 0.000 1.439 272 H HN 0.561 nan 8.280 nan 0.000 0.479 273 V N 5.369 124.907 119.914 -0.628 0.000 2.311 273 V HA 0.048 4.171 4.120 0.005 0.000 0.275 273 V C -0.018 175.841 176.094 -0.392 0.000 1.022 273 V CA -0.788 61.293 62.300 -0.365 0.000 0.830 273 V CB 0.890 32.550 31.823 -0.270 0.000 1.012 273 V HN 0.844 nan 8.190 nan 0.000 0.452 274 D N 4.988 125.387 120.400 -0.002 0.000 2.498 274 D HA 0.238 4.880 4.640 0.005 0.000 0.229 274 D C 0.850 177.200 176.300 0.083 0.000 1.188 274 D CA 0.009 54.104 54.000 0.158 0.000 1.028 274 D CB 0.808 41.823 40.800 0.359 0.000 1.087 274 D HN 0.625 nan 8.370 nan 0.000 0.510 275 A N 2.620 125.460 122.820 0.034 0.000 2.532 275 A HA 0.122 4.445 4.320 0.005 0.000 0.273 275 A C 2.060 179.703 177.584 0.099 0.000 1.342 275 A CA -0.451 51.622 52.037 0.060 0.000 0.929 275 A CB -0.641 18.407 19.000 0.079 0.000 1.051 275 A HN 0.679 nan 8.150 nan 0.000 0.521 276 C N -1.535 117.823 119.300 0.096 0.000 2.411 276 C HA -0.110 4.353 4.460 0.005 0.000 0.279 276 C C 2.340 177.425 174.990 0.158 0.000 1.288 276 C CA 1.165 60.238 59.018 0.091 0.000 1.764 276 C CB -0.979 26.774 27.740 0.022 0.000 1.974 276 C HN 0.676 nan 8.230 nan 0.000 0.498 277 L N 0.527 121.877 121.223 0.212 0.000 2.221 277 L HA 0.233 4.576 4.340 0.005 0.000 0.202 277 L C 2.427 179.566 176.870 0.448 0.000 1.074 277 L CA 2.113 57.178 54.840 0.375 0.000 0.795 277 L CB -1.103 41.166 42.059 0.351 0.000 0.960 277 L HN 0.307 nan 8.230 nan 0.000 0.458 278 G N -1.935 107.030 108.800 0.275 0.000 2.744 278 G HA2 0.028 3.991 3.960 0.005 0.000 0.211 278 G HA3 0.028 3.991 3.960 0.005 0.000 0.211 278 G C 1.519 176.393 174.900 -0.043 0.000 1.146 278 G CA 0.434 45.625 45.100 0.152 0.000 0.787 278 G HN 0.477 nan 8.290 nan 0.000 0.534 279 G N 1.048 109.889 108.800 0.068 0.000 2.556 279 G HA2 -0.271 3.692 3.960 0.005 0.000 0.220 279 G HA3 -0.271 3.692 3.960 0.005 0.000 0.220 279 G C 1.173 175.973 174.900 -0.166 0.000 1.156 279 G CA 0.659 45.772 45.100 0.022 0.000 0.766 279 G HN 0.410 nan 8.290 nan 0.000 0.583 280 F N -0.303 119.599 119.950 -0.080 0.000 2.639 280 F HA 0.428 4.958 4.527 0.005 0.000 0.300 280 F C 1.602 177.390 175.800 -0.020 0.000 1.109 280 F CA -0.445 57.512 58.000 -0.072 0.000 1.335 280 F CB 0.666 39.621 39.000 -0.074 0.000 1.014 280 F HN 0.019 nan 8.300 nan 0.000 0.537 281 I N -1.615 118.872 120.570 -0.138 0.000 3.873 281 I HA -0.004 4.169 4.170 0.005 0.000 0.284 281 I C 1.854 177.715 176.117 -0.428 0.000 1.186 281 I CA 0.424 61.477 61.300 -0.411 0.000 1.362 281 I CB -0.489 36.791 38.000 -1.201 0.000 1.432 281 I HN 0.002 nan 8.210 nan 0.000 0.454 282 L N 2.058 122.997 121.223 -0.473 0.000 2.046 282 L HA -0.075 4.267 4.340 0.005 0.000 0.208 282 L C -0.525 176.186 176.870 -0.266 0.000 1.077 282 L CA 2.466 57.021 54.840 -0.475 0.000 0.747 282 L CB -2.154 39.282 42.059 -1.037 0.000 0.896 282 L HN 0.104 nan 8.230 nan 0.000 0.432 283 P HA -0.162 nan 4.420 nan 0.000 0.220 283 P C 1.116 178.120 177.300 -0.493 0.000 1.148 283 P CA 1.465 64.292 63.100 -0.454 0.000 0.803 283 P CB -0.148 30.996 31.700 -0.927 0.000 0.782 284 W N -0.544 120.723 121.300 -0.054 0.000 2.640 284 W HA 0.247 4.908 4.660 0.003 0.000 0.268 284 W C 2.419 178.923 176.519 -0.025 0.000 1.263 284 W CA 0.279 57.607 57.345 -0.028 0.000 1.344 284 W CB -0.936 28.514 29.460 -0.017 0.000 1.093 284 W HN -0.159 nan 8.180 nan 0.000 0.603 285 A N 0.637 123.494 122.820 0.062 0.000 1.969 285 A HA -0.205 4.117 4.320 0.005 0.000 0.218 285 A C 1.831 179.511 177.584 0.161 0.000 1.169 285 A CA 1.790 53.833 52.037 0.011 0.000 0.635 285 A CB -0.667 18.196 19.000 -0.229 0.000 0.810 285 A HN 0.388 nan 8.150 nan 0.000 0.445 286 E N -0.260 119.994 120.200 0.090 0.000 2.072 286 E HA -0.150 4.203 4.350 0.005 0.000 0.191 286 E C 2.126 178.793 176.600 0.111 0.000 0.985 286 E CA 0.918 57.379 56.400 0.101 0.000 0.801 286 E CB -0.043 29.693 29.700 0.060 0.000 0.750 286 E HN 0.578 nan 8.360 nan 0.000 0.452 287 R N -0.209 120.365 120.500 0.124 0.000 2.236 287 R HA 0.058 4.400 4.340 0.005 0.000 0.208 287 R C 1.905 178.294 176.300 0.148 0.000 1.036 287 R CA 0.311 56.491 56.100 0.134 0.000 1.001 287 R CB 0.097 30.505 30.300 0.181 0.000 0.896 287 R HN 0.238 nan 8.270 nan 0.000 0.464 288 L N -0.038 121.304 121.223 0.199 0.000 2.591 288 L HA 0.161 4.504 4.340 0.005 0.000 0.228 288 L C 0.700 177.646 176.870 0.127 0.000 1.133 288 L CA 0.204 55.167 54.840 0.206 0.000 0.880 288 L CB 0.241 42.497 42.059 0.329 0.000 1.033 288 L HN 0.391 nan 8.230 nan 0.000 0.450 289 G N -0.799 108.064 108.800 0.105 0.000 2.204 289 G HA2 -0.301 3.662 3.960 0.005 0.000 0.244 289 G HA3 -0.301 3.662 3.960 0.005 0.000 0.244 289 G C -0.276 174.574 174.900 -0.083 0.000 1.062 289 G CA -0.399 44.700 45.100 -0.001 0.000 0.798 289 G HN 0.219 nan 8.290 nan 0.000 0.496 290 Y N -0.585 119.728 120.300 0.021 0.000 2.432 290 Y HA 0.545 5.097 4.550 0.004 0.000 0.322 290 Y C -1.679 174.231 175.900 0.017 0.000 1.246 290 Y CA -2.238 55.873 58.100 0.018 0.000 1.268 290 Y CB 1.288 39.759 38.460 0.018 0.000 1.276 290 Y HN 0.021 nan 8.280 nan 0.000 0.499 291 P HA 0.121 nan 4.420 nan 0.000 0.244 291 P C -1.291 176.071 177.300 0.103 0.000 1.769 291 P CA 0.032 63.197 63.100 0.109 0.000 1.102 291 P CB -0.225 31.527 31.700 0.087 0.000 1.937 292 V N 1.444 121.417 119.914 0.098 0.000 2.409 292 V HA 0.627 4.750 4.120 0.005 0.000 0.290 292 V C -2.755 173.396 176.094 0.094 0.000 1.017 292 V CA -2.716 59.632 62.300 0.080 0.000 0.841 292 V CB 1.680 33.536 31.823 0.055 0.000 1.003 292 V HN 0.059 nan 8.190 nan 0.000 0.426 293 P HA 0.354 nan 4.420 nan 0.000 0.271 293 P C -2.791 174.585 177.300 0.126 0.000 1.244 293 P CA -1.149 61.998 63.100 0.078 0.000 0.793 293 P CB -0.387 31.347 31.700 0.057 0.000 0.984 294 P HA 0.045 nan 4.420 nan 0.000 0.267 294 P C -0.273 177.032 177.300 0.008 0.000 1.209 294 P CA 0.330 63.418 63.100 -0.019 0.000 0.763 294 P CB -0.195 31.458 31.700 -0.078 0.000 0.816 295 F N 0.834 120.719 119.950 -0.109 0.000 2.728 295 F HA 0.265 4.795 4.527 0.005 0.000 0.314 295 F C 0.413 176.098 175.800 -0.192 0.000 1.094 295 F CA -0.416 57.508 58.000 -0.127 0.000 1.217 295 F CB -0.182 38.751 39.000 -0.111 0.000 1.056 295 F HN 0.114 nan 8.300 nan 0.000 0.577 296 D N 0.193 120.100 120.400 -0.821 0.000 2.540 296 D HA 0.178 4.820 4.640 0.005 0.000 0.229 296 D C 0.621 176.599 176.300 -0.537 0.000 1.258 296 D CA -0.227 53.318 54.000 -0.758 0.000 1.158 296 D CB -0.593 39.654 40.800 -0.923 0.000 1.178 296 D HN -0.046 nan 8.370 nan 0.000 0.541 297 F N -0.393 119.373 119.950 -0.306 0.000 2.789 297 F HA 0.338 4.868 4.527 0.005 0.000 0.300 297 F C 2.298 177.998 175.800 -0.168 0.000 1.132 297 F CA -0.115 57.769 58.000 -0.194 0.000 1.404 297 F CB -0.084 38.819 39.000 -0.163 0.000 1.114 297 F HN -0.038 nan 8.300 nan 0.000 0.584 298 R N 0.173 120.631 120.500 -0.069 0.000 2.091 298 R HA -0.094 4.249 4.340 0.005 0.000 0.238 298 R C 0.513 176.784 176.300 -0.049 0.000 1.136 298 R CA 0.761 56.818 56.100 -0.071 0.000 0.959 298 R CB -0.531 29.694 30.300 -0.126 0.000 0.856 298 R HN 0.184 nan 8.270 nan 0.000 0.437 299 L N 1.718 122.893 121.223 -0.079 0.000 2.453 299 L HA -0.017 4.325 4.340 0.005 0.000 0.272 299 L C 1.646 178.504 176.870 -0.020 0.000 1.182 299 L CA -0.009 54.798 54.840 -0.056 0.000 0.858 299 L CB 0.757 42.767 42.059 -0.081 0.000 1.120 299 L HN 0.287 nan 8.230 nan 0.000 0.474 300 E N 1.724 121.923 120.200 -0.003 0.000 2.230 300 E HA -0.067 4.286 4.350 0.005 0.000 0.192 300 E C 1.766 178.380 176.600 0.024 0.000 0.987 300 E CA 0.799 57.212 56.400 0.022 0.000 0.841 300 E CB -0.002 29.709 29.700 0.019 0.000 0.783 300 E HN 0.813 nan 8.360 nan 0.000 0.481 301 G N 1.274 110.076 108.800 0.004 0.000 2.448 301 G HA2 -0.094 3.869 3.960 0.005 0.000 0.218 301 G HA3 -0.094 3.869 3.960 0.005 0.000 0.218 301 G C 0.668 175.560 174.900 -0.013 0.000 1.135 301 G CA 0.313 45.415 45.100 0.003 0.000 0.784 301 G HN 0.160 nan 8.290 nan 0.000 0.543 302 V N 2.383 122.268 119.914 -0.049 0.000 2.425 302 V HA 0.118 4.241 4.120 0.005 0.000 0.276 302 V C 1.633 177.710 176.094 -0.028 0.000 1.017 302 V CA 1.076 63.304 62.300 -0.119 0.000 1.062 302 V CB 0.540 32.188 31.823 -0.291 0.000 0.997 302 V HN 0.455 nan 8.190 nan 0.000 0.476 303 T N 0.341 114.916 114.554 0.035 0.000 3.037 303 T HA 0.149 4.502 4.350 0.005 0.000 0.252 303 T C 0.667 175.539 174.700 0.287 0.000 1.073 303 T CA 0.473 62.685 62.100 0.187 0.000 1.091 303 T CB 0.236 69.211 68.868 0.177 0.000 0.935 303 T HN 0.749 nan 8.240 nan 0.000 0.488 304 S N -0.142 115.635 115.700 0.129 0.000 2.570 304 S HA 0.732 5.205 4.470 0.005 0.000 0.270 304 S C -1.548 172.872 174.600 -0.300 0.000 1.149 304 S CA -0.773 57.450 58.200 0.040 0.000 0.837 304 S CB 2.265 65.519 63.200 0.091 0.000 1.124 304 S HN 0.178 nan 8.310 nan 0.000 0.465 305 V N 1.772 121.511 119.914 -0.292 0.000 2.888 305 V HA 0.797 4.920 4.120 0.005 0.000 0.309 305 V C -0.500 175.503 176.094 -0.152 0.000 1.114 305 V CA -0.562 61.487 62.300 -0.417 0.000 0.940 305 V CB 2.183 33.746 31.823 -0.432 0.000 1.021 305 V HN 1.228 nan 8.190 nan 0.000 0.426 306 S N 2.145 117.779 115.700 -0.109 0.000 2.482 306 S HA 0.966 5.439 4.470 0.005 0.000 0.303 306 S C -0.492 174.133 174.600 0.041 0.000 1.091 306 S CA -0.335 57.892 58.200 0.045 0.000 1.057 306 S CB 2.075 65.368 63.200 0.155 0.000 1.031 306 S HN 1.643 nan 8.310 nan 0.000 0.485 307 A N 1.747 124.610 122.820 0.070 0.000 2.486 307 A HA 0.690 5.013 4.320 0.005 0.000 0.300 307 A C -1.653 176.008 177.584 0.128 0.000 1.048 307 A CA -0.842 51.279 52.037 0.141 0.000 0.696 307 A CB 1.238 20.356 19.000 0.196 0.000 1.278 307 A HN 0.725 nan 8.150 nan 0.000 0.405 308 D N 2.221 122.679 120.400 0.097 0.000 2.396 308 D HA 0.346 4.989 4.640 0.005 0.000 0.225 308 D C 1.471 177.651 176.300 -0.200 0.000 1.121 308 D CA 0.478 54.428 54.000 -0.083 0.000 0.853 308 D CB 1.442 42.207 40.800 -0.058 0.000 1.043 308 D HN 0.602 nan 8.370 nan 0.000 0.500 309 T N -1.082 113.318 114.554 -0.258 0.000 3.072 309 T HA -0.154 4.199 4.350 0.005 0.000 0.266 309 T C 1.343 175.879 174.700 -0.272 0.000 1.127 309 T CA 0.873 62.711 62.100 -0.437 0.000 1.107 309 T CB -0.396 68.362 68.868 -0.183 0.000 0.910 309 T HN 0.650 nan 8.240 nan 0.000 0.513 310 H N -0.901 118.004 119.070 -0.275 0.000 2.592 310 H HA 0.694 5.253 4.556 0.005 0.000 0.265 310 H C 1.740 176.836 175.328 -0.386 0.000 0.955 310 H CA -0.147 55.764 56.048 -0.228 0.000 1.175 310 H CB 0.092 29.775 29.762 -0.131 0.000 1.433 310 H HN 0.436 nan 8.280 nan 0.000 0.537 311 A N 1.346 123.998 122.820 -0.280 0.000 3.129 311 A HA 0.081 4.403 4.320 0.005 0.000 0.200 311 A C 1.035 177.893 177.584 -1.210 0.000 1.924 311 A CA 0.029 51.383 52.037 -1.139 0.000 0.781 311 A CB -1.043 17.481 19.000 -0.793 0.000 1.283 311 A HN 0.393 nan 8.150 nan 0.000 0.467 312 Y N 0.679 120.549 120.300 -0.717 0.000 2.502 312 Y HA 0.184 4.736 4.550 0.005 0.000 0.295 312 Y C 2.203 177.487 175.900 -1.026 0.000 1.193 312 Y CA 0.265 57.911 58.100 -0.757 0.000 1.295 312 Y CB -0.055 38.251 38.460 -0.257 0.000 1.059 312 Y HN 0.471 nan 8.280 nan 0.000 0.514 313 G N -1.892 106.376 108.800 -0.888 0.000 2.712 313 G HA2 -0.141 3.821 3.960 0.005 0.000 0.212 313 G HA3 -0.141 3.821 3.960 0.005 0.000 0.212 313 G C -0.016 174.741 174.900 -0.240 0.000 1.142 313 G CA 0.133 44.673 45.100 -0.932 0.000 0.789 313 G HN 0.538 nan 8.290 nan 0.000 0.535 314 Y N -1.303 119.005 120.300 0.014 0.000 4.409 314 Y HA -0.231 4.321 4.550 0.004 0.000 0.228 314 Y C 1.723 177.740 175.900 0.194 0.000 1.108 314 Y CA -0.370 57.813 58.100 0.138 0.000 1.955 314 Y CB -1.946 36.609 38.460 0.160 0.000 1.615 314 Y HN 0.340 nan 8.280 nan 0.000 0.665 315 G N -0.179 108.700 108.800 0.132 0.000 2.611 315 G HA2 0.588 4.551 3.960 0.005 0.000 0.273 315 G HA3 0.588 4.551 3.960 0.005 0.000 0.273 315 G C 0.263 175.220 174.900 0.095 0.000 1.305 315 G CA -0.162 45.000 45.100 0.104 0.000 1.010 315 G HN 0.748 nan 8.290 nan 0.000 0.509 316 A N -0.492 122.355 122.820 0.045 0.000 2.286 316 A HA 0.576 4.899 4.320 0.005 0.000 0.286 316 A C 0.513 178.123 177.584 0.044 0.000 1.097 316 A CA -0.609 51.437 52.037 0.014 0.000 0.821 316 A CB 0.570 19.552 19.000 -0.030 0.000 1.076 316 A HN 0.494 nan 8.150 nan 0.000 0.490 317 K N 0.192 120.592 120.400 0.001 0.000 2.448 317 K HA 0.315 4.638 4.320 0.005 0.000 0.278 317 K C 0.814 177.493 176.600 0.131 0.000 1.009 317 K CA 1.266 57.574 56.287 0.034 0.000 0.995 317 K CB 0.427 32.880 32.500 -0.078 0.000 0.917 317 K HN 1.581 nan 8.250 nan 0.000 0.481 318 G N 1.458 110.450 108.800 0.320 0.000 2.147 318 G HA2 -0.183 3.779 3.960 0.005 0.000 0.128 318 G HA3 -0.183 3.779 3.960 0.005 0.000 0.128 318 G C -0.088 174.833 174.900 0.036 0.000 1.026 318 G CA 0.027 45.215 45.100 0.147 0.000 0.693 318 G HN 0.689 nan 8.290 nan 0.000 0.499 319 T N -2.387 112.138 114.554 -0.047 0.000 2.903 319 T HA 0.858 5.211 4.350 0.005 0.000 0.299 319 T C -0.560 173.955 174.700 -0.308 0.000 1.093 319 T CA -0.119 61.911 62.100 -0.118 0.000 1.002 319 T CB 2.583 71.438 68.868 -0.022 0.000 1.127 319 T HN 1.414 nan 8.240 nan 0.000 0.488 320 S N 0.100 115.691 115.700 -0.182 0.000 2.595 320 S HA 0.624 5.097 4.470 0.005 0.000 0.270 320 S C -1.899 172.678 174.600 -0.038 0.000 1.145 320 S CA -0.679 57.418 58.200 -0.173 0.000 0.825 320 S CB 1.425 64.471 63.200 -0.256 0.000 1.107 320 S HN 0.880 nan 8.310 nan 0.000 0.461 321 V N 3.059 122.984 119.914 0.018 0.000 2.555 321 V HA 0.680 4.803 4.120 0.005 0.000 0.302 321 V C -0.612 175.506 176.094 0.040 0.000 1.038 321 V CA -0.688 61.650 62.300 0.063 0.000 0.887 321 V CB 1.492 33.390 31.823 0.125 0.000 0.991 321 V HN 0.772 nan 8.190 nan 0.000 0.434 322 I N 5.591 126.181 120.570 0.033 0.000 2.378 322 I HA 0.592 4.765 4.170 0.005 0.000 0.291 322 I C -0.826 175.273 176.117 -0.029 0.000 0.992 322 I CA -0.254 61.033 61.300 -0.023 0.000 1.154 322 I CB 1.149 39.120 38.000 -0.048 0.000 1.315 322 I HN 0.516 nan 8.210 nan 0.000 0.448 323 L N 7.997 129.171 121.223 -0.081 0.000 2.365 323 L HA 0.509 4.852 4.340 0.005 0.000 0.273 323 L C -1.315 175.513 176.870 -0.070 0.000 1.000 323 L CA -0.743 54.110 54.840 0.021 0.000 0.819 323 L CB 1.622 43.795 42.059 0.190 0.000 1.284 323 L HN 0.487 nan 8.230 nan 0.000 0.418 324 Y N 0.749 121.113 120.300 0.106 0.000 2.509 324 Y HA 0.379 4.932 4.550 0.004 0.000 0.341 324 Y C 0.950 176.836 175.900 -0.023 0.000 1.038 324 Y CA -0.692 57.461 58.100 0.087 0.000 1.089 324 Y CB 1.947 40.374 38.460 -0.056 0.000 1.241 324 Y HN 0.495 nan 8.280 nan 0.000 0.468 325 R N 0.974 121.608 120.500 0.224 0.000 2.073 325 R HA 0.105 4.448 4.340 0.005 0.000 0.229 325 R C -0.336 175.922 176.300 -0.069 0.000 1.120 325 R CA 1.137 57.240 56.100 0.006 0.000 0.967 325 R CB 0.269 30.694 30.300 0.207 0.000 0.862 325 R HN 0.710 nan 8.270 nan 0.000 0.436 326 R N -0.978 119.504 120.500 -0.030 0.000 2.807 326 R HA 0.286 4.629 4.340 0.005 0.000 0.276 326 R C -2.229 173.971 176.300 -0.168 0.000 0.979 326 R CA -2.174 53.873 56.100 -0.089 0.000 0.928 326 R CB 1.585 31.843 30.300 -0.070 0.000 1.191 326 R HN -0.062 nan 8.270 nan 0.000 0.471 327 P HA -0.179 nan 4.420 nan 0.000 0.218 327 P C 0.523 177.362 177.300 -0.768 0.000 1.149 327 P CA 1.158 63.988 63.100 -0.451 0.000 0.817 327 P CB 0.109 31.602 31.700 -0.345 0.000 0.785 328 D N -0.886 119.248 120.400 -0.443 0.000 2.351 328 D HA -0.145 4.497 4.640 0.005 0.000 0.216 328 D C 1.583 177.759 176.300 -0.207 0.000 0.968 328 D CA 0.758 54.578 54.000 -0.301 0.000 0.899 328 D CB -0.355 40.415 40.800 -0.049 0.000 0.907 328 D HN 0.094 nan 8.370 nan 0.000 0.514 329 L N 0.669 121.705 121.223 -0.311 0.000 2.185 329 L HA 0.124 4.467 4.340 0.005 0.000 0.198 329 L C 2.501 178.978 176.870 -0.655 0.000 1.079 329 L CA 0.679 55.301 54.840 -0.363 0.000 0.780 329 L CB -1.161 40.684 42.059 -0.357 0.000 0.955 329 L HN 0.016 nan 8.230 nan 0.000 0.462 330 L N -0.403 120.284 121.223 -0.893 0.000 2.054 330 L HA -0.401 3.942 4.340 0.005 0.000 0.220 330 L C 2.466 178.869 176.870 -0.778 0.000 1.081 330 L CA 2.132 56.380 54.840 -0.987 0.000 0.780 330 L CB -0.505 41.233 42.059 -0.535 0.000 0.893 330 L HN 0.533 nan 8.230 nan 0.000 0.438 331 H N -2.411 116.255 119.070 -0.674 0.000 2.489 331 H HA -0.223 4.335 4.556 0.005 0.000 0.295 331 H C 1.658 176.659 175.328 -0.546 0.000 1.082 331 H CA 1.283 56.922 56.048 -0.683 0.000 1.295 331 H CB -0.069 29.418 29.762 -0.458 0.000 1.380 331 H HN 0.462 nan 8.280 nan 0.000 0.548 332 Y N 0.468 120.633 120.300 -0.223 0.000 2.583 332 Y HA -0.117 4.436 4.550 0.004 0.000 0.293 332 Y C 2.587 178.413 175.900 -0.123 0.000 1.157 332 Y CA 0.494 58.525 58.100 -0.115 0.000 1.315 332 Y CB 0.229 38.651 38.460 -0.062 0.000 1.021 332 Y HN 0.284 nan 8.280 nan 0.000 0.536 333 Q N -0.628 119.095 119.800 -0.128 0.000 2.165 333 Q HA -0.066 4.277 4.340 0.005 0.000 0.197 333 Q C -0.166 175.927 176.000 0.155 0.000 0.952 333 Q CA 0.226 56.016 55.803 -0.021 0.000 0.848 333 Q CB 0.021 28.708 28.738 -0.085 0.000 0.931 333 Q HN 0.244 nan 8.270 nan 0.000 0.470 334 Y N 0.628 120.978 120.300 0.084 0.000 2.811 334 Y HA -0.017 4.535 4.550 0.004 0.000 0.334 334 Y C -0.223 175.768 175.900 0.152 0.000 1.247 334 Y CA -0.345 57.817 58.100 0.104 0.000 1.526 334 Y CB -0.289 38.178 38.460 0.012 0.000 1.284 334 Y HN 0.120 nan 8.280 nan 0.000 0.586 335 F N 4.727 124.814 119.950 0.228 0.000 2.420 335 F HA 0.687 5.217 4.527 0.004 0.000 0.342 335 F C -0.882 175.005 175.800 0.146 0.000 1.113 335 F CA -1.159 56.929 58.000 0.146 0.000 1.059 335 F CB 0.425 39.490 39.000 0.109 0.000 1.128 335 F HN 0.297 nan 8.300 nan 0.000 0.475 336 I N 5.538 125.606 120.570 -0.837 0.000 2.619 336 I HA 0.625 4.798 4.170 0.005 0.000 0.292 336 I C -1.055 174.623 176.117 -0.732 0.000 1.100 336 I CA -1.087 59.850 61.300 -0.605 0.000 1.043 336 I CB 2.043 39.916 38.000 -0.212 0.000 1.239 336 I HN 0.769 nan 8.210 nan 0.000 0.420 337 A N 3.671 126.252 122.820 -0.399 0.000 2.343 337 A HA 0.827 5.150 4.320 0.005 0.000 0.308 337 A C 0.149 177.771 177.584 0.064 0.000 1.092 337 A CA -0.240 51.713 52.037 -0.140 0.000 0.751 337 A CB 1.623 20.609 19.000 -0.024 0.000 1.203 337 A HN 0.894 nan 8.150 nan 0.000 0.452 338 A N 1.550 124.405 122.820 0.060 0.000 2.259 338 A HA 0.218 4.541 4.320 0.005 0.000 0.213 338 A C 0.908 178.562 177.584 0.117 0.000 1.209 338 A CA 0.898 52.989 52.037 0.090 0.000 0.910 338 A CB 0.097 19.121 19.000 0.040 0.000 0.946 338 A HN 0.736 nan 8.150 nan 0.000 0.497 339 D N -1.948 118.530 120.400 0.131 0.000 2.340 339 D HA -0.019 4.623 4.640 0.005 0.000 0.217 339 D C 0.155 176.572 176.300 0.196 0.000 1.081 339 D CA -0.294 53.781 54.000 0.126 0.000 0.842 339 D CB -0.206 40.653 40.800 0.097 0.000 0.934 339 D HN 0.442 nan 8.370 nan 0.000 0.511 340 W N 2.801 124.115 121.300 0.024 0.000 2.316 340 W HA 0.335 4.997 4.660 0.004 0.000 0.311 340 W C -1.931 174.598 176.519 0.015 0.000 1.217 340 W CA -2.559 54.798 57.345 0.019 0.000 1.199 340 W CB 1.301 30.774 29.460 0.022 0.000 1.202 340 W HN -0.245 nan 8.180 nan 0.000 0.528 341 P HA -0.070 nan 4.420 nan 0.000 0.226 341 P C 1.387 178.232 177.300 -0.759 0.000 1.146 341 P CA 1.587 64.425 63.100 -0.436 0.000 0.773 341 P CB 0.093 31.597 31.700 -0.326 0.000 0.772 342 G N -1.573 106.226 108.800 -1.670 0.000 2.920 342 G HA2 0.373 4.336 3.960 0.005 0.000 0.208 342 G HA3 0.373 4.336 3.960 0.005 0.000 0.208 342 G C 0.772 175.266 174.900 -0.677 0.000 1.159 342 G CA 0.380 44.405 45.100 -1.792 0.000 0.784 342 G HN 0.563 nan 8.290 nan 0.000 0.535 343 G N -0.519 108.106 108.800 -0.291 0.000 2.548 343 G HA2 -0.154 3.809 3.960 0.005 0.000 0.208 343 G HA3 -0.154 3.809 3.960 0.005 0.000 0.208 343 G C -0.335 174.705 174.900 0.232 0.000 1.308 343 G CA -0.633 44.474 45.100 0.011 0.000 0.924 343 G HN 0.529 nan 8.290 nan 0.000 0.540 344 L N 0.355 121.706 121.223 0.213 0.000 2.410 344 L HA 0.568 4.911 4.340 0.005 0.000 0.273 344 L C -0.065 177.025 176.870 0.367 0.000 1.144 344 L CA -0.242 54.755 54.840 0.262 0.000 0.863 344 L CB 0.744 42.923 42.059 0.200 0.000 1.140 344 L HN 0.621 nan 8.230 nan 0.000 0.463 345 Y N 5.443 125.875 120.300 0.220 0.000 2.396 345 Y HA 0.580 5.133 4.550 0.005 0.000 0.332 345 Y C -1.002 174.952 175.900 0.090 0.000 1.034 345 Y CA -1.198 56.971 58.100 0.114 0.000 1.057 345 Y CB 1.448 40.016 38.460 0.180 0.000 1.220 345 Y HN 0.422 nan 8.280 nan 0.000 0.440 346 F N 2.386 122.108 119.950 -0.380 0.000 2.613 346 F HA 0.885 5.415 4.527 0.005 0.000 0.310 346 F C -1.357 174.234 175.800 -0.348 0.000 1.085 346 F CA -0.937 56.901 58.000 -0.269 0.000 0.945 346 F CB 1.836 40.703 39.000 -0.222 0.000 1.298 346 F HN 0.400 nan 8.300 nan 0.000 0.455 347 S N 0.640 116.407 115.700 0.112 0.000 2.543 347 S HA 0.543 5.016 4.470 0.005 0.000 0.271 347 S C -2.871 171.860 174.600 0.219 0.000 1.148 347 S CA -1.270 56.971 58.200 0.069 0.000 0.914 347 S CB 2.176 65.370 63.200 -0.010 0.000 1.096 347 S HN 0.420 nan 8.310 nan 0.000 0.471 348 P HA 0.030 nan 4.420 nan 0.000 0.217 348 P C 0.959 178.467 177.300 0.347 0.000 1.151 348 P CA 1.484 64.755 63.100 0.284 0.000 0.828 348 P CB -0.126 31.694 31.700 0.199 0.000 0.788 349 T N -5.099 109.614 114.554 0.264 0.000 2.735 349 T HA 0.321 4.674 4.350 0.005 0.000 0.262 349 T C 0.796 175.726 174.700 0.383 0.000 0.955 349 T CA -0.517 61.763 62.100 0.300 0.000 1.022 349 T CB -0.242 68.745 68.868 0.199 0.000 1.455 349 T HN -0.282 nan 8.240 nan 0.000 0.583 350 F N 1.658 121.660 119.950 0.085 0.000 2.146 350 F HA 0.387 4.917 4.527 0.005 0.000 0.298 350 F C 2.036 177.850 175.800 0.023 0.000 1.096 350 F CA 0.210 58.246 58.000 0.059 0.000 1.275 350 F CB -1.148 37.899 39.000 0.079 0.000 1.008 350 F HN 0.727 nan 8.300 nan 0.000 0.480 351 A N -0.357 122.605 122.820 0.237 0.000 2.332 351 A HA 0.518 4.841 4.320 0.005 0.000 0.258 351 A C 1.382 179.007 177.584 0.070 0.000 1.087 351 A CA 0.203 52.313 52.037 0.122 0.000 0.802 351 A CB -0.139 18.918 19.000 0.094 0.000 1.042 351 A HN 0.367 nan 8.150 nan 0.000 0.489 352 G N -0.062 108.771 108.800 0.055 0.000 2.618 352 G HA2 0.279 4.242 3.960 0.005 0.000 0.222 352 G HA3 0.279 4.242 3.960 0.005 0.000 0.222 352 G C 0.510 175.401 174.900 -0.015 0.000 1.520 352 G CA 0.516 45.646 45.100 0.049 0.000 0.930 352 G HN 0.744 nan 8.290 nan 0.000 0.547 353 S N 1.171 116.874 115.700 0.005 0.000 2.533 353 S HA 0.445 4.918 4.470 0.005 0.000 0.282 353 S C 0.072 174.664 174.600 -0.015 0.000 1.304 353 S CA 0.027 58.216 58.200 -0.019 0.000 1.063 353 S CB 0.741 63.950 63.200 0.015 0.000 0.881 353 S HN 0.338 nan 8.310 nan 0.000 0.493 354 R N 2.247 122.723 120.500 -0.040 0.000 2.892 354 R HA 0.454 4.797 4.340 0.005 0.000 0.265 354 R C -3.010 173.259 176.300 -0.052 0.000 1.025 354 R CA -2.443 53.642 56.100 -0.026 0.000 0.982 354 R CB 0.754 31.044 30.300 -0.017 0.000 1.185 354 R HN 0.273 nan 8.270 nan 0.000 0.484 355 P HA 0.109 nan 4.420 nan 0.000 0.273 355 P C 0.512 177.779 177.300 -0.055 0.000 1.428 355 P CA -0.047 63.035 63.100 -0.029 0.000 0.995 355 P CB 0.728 32.455 31.700 0.046 0.000 1.286 356 G N 3.307 112.018 108.800 -0.148 0.000 2.450 356 G HA2 -0.276 3.687 3.960 0.005 0.000 0.220 356 G HA3 -0.276 3.687 3.960 0.005 0.000 0.220 356 G C 1.433 176.287 174.900 -0.077 0.000 1.130 356 G CA 0.758 45.777 45.100 -0.136 0.000 0.760 356 G HN 0.473 nan 8.290 nan 0.000 0.557 357 A N 0.541 123.280 122.820 -0.135 0.000 1.972 357 A HA 0.116 4.439 4.320 0.005 0.000 0.219 357 A C 2.366 179.969 177.584 0.031 0.000 1.169 357 A CA 1.070 53.027 52.037 -0.134 0.000 0.635 357 A CB -0.275 18.440 19.000 -0.474 0.000 0.810 357 A HN 0.376 nan 8.150 nan 0.000 0.446 358 L N -0.705 120.568 121.223 0.084 0.000 2.156 358 L HA -0.100 4.242 4.340 0.005 0.000 0.208 358 L C 2.642 179.551 176.870 0.065 0.000 1.095 358 L CA 1.231 56.125 54.840 0.091 0.000 0.770 358 L CB -0.510 41.600 42.059 0.085 0.000 0.914 358 L HN 0.297 nan 8.230 nan 0.000 0.439 359 S N 0.247 115.988 115.700 0.068 0.000 2.402 359 S HA -0.111 4.362 4.470 0.005 0.000 0.229 359 S C 2.218 176.887 174.600 0.115 0.000 1.021 359 S CA 1.122 59.386 58.200 0.107 0.000 0.974 359 S CB -0.124 63.149 63.200 0.122 0.000 0.800 359 S HN 0.493 nan 8.310 nan 0.000 0.484 360 A N 1.723 124.569 122.820 0.043 0.000 1.898 360 A HA -0.117 4.206 4.320 0.005 0.000 0.216 360 A C 2.451 179.978 177.584 -0.094 0.000 1.181 360 A CA 2.073 53.997 52.037 -0.188 0.000 0.620 360 A CB -1.450 17.436 19.000 -0.189 0.000 0.819 360 A HN 0.622 nan 8.150 nan 0.000 0.442 361 T N -2.161 112.371 114.554 -0.038 0.000 2.833 361 T HA 0.078 4.430 4.350 0.005 0.000 0.269 361 T C 1.863 176.574 174.700 0.017 0.000 1.054 361 T CA 1.654 63.722 62.100 -0.054 0.000 1.135 361 T CB -0.473 68.371 68.868 -0.040 0.000 0.869 361 T HN 0.525 nan 8.240 nan 0.000 0.466 362 A N 0.543 123.407 122.820 0.073 0.000 1.873 362 A HA 0.083 4.406 4.320 0.005 0.000 0.215 362 A C 2.057 179.747 177.584 0.176 0.000 1.186 362 A CA 1.298 53.401 52.037 0.110 0.000 0.616 362 A CB -1.443 17.623 19.000 0.110 0.000 0.823 362 A HN 0.748 nan 8.150 nan 0.000 0.442 363 W N 0.740 122.031 121.300 -0.016 0.000 2.333 363 W HA -0.164 4.499 4.660 0.004 0.000 0.316 363 W C 2.453 178.963 176.519 -0.015 0.000 1.215 363 W CA 2.554 59.892 57.345 -0.012 0.000 1.278 363 W CB -0.261 29.118 29.460 -0.135 0.000 1.154 363 W HN 0.342 nan 8.180 nan 0.000 0.486 364 A N 0.531 123.409 122.820 0.096 0.000 1.933 364 A HA -0.062 4.261 4.320 0.005 0.000 0.218 364 A C 2.059 179.700 177.584 0.096 0.000 1.175 364 A CA 2.492 54.521 52.037 -0.013 0.000 0.628 364 A CB -1.513 17.481 19.000 -0.011 0.000 0.814 364 A HN 0.446 nan 8.150 nan 0.000 0.444 365 A N -0.503 122.396 122.820 0.131 0.000 1.930 365 A HA -0.075 4.247 4.320 0.005 0.000 0.217 365 A C 2.239 179.933 177.584 0.183 0.000 1.175 365 A CA 1.676 53.855 52.037 0.236 0.000 0.627 365 A CB -0.522 18.639 19.000 0.268 0.000 0.815 365 A HN 0.535 nan 8.150 nan 0.000 0.443 366 M N -0.601 119.100 119.600 0.168 0.000 2.175 366 M HA -0.069 4.414 4.480 0.005 0.000 0.264 366 M C 2.022 178.372 176.300 0.083 0.000 1.063 366 M CA 1.260 56.716 55.300 0.259 0.000 1.119 366 M CB -0.482 32.282 32.600 0.274 0.000 1.377 366 M HN 0.347 nan 8.290 nan 0.000 0.415 367 L N -0.282 120.864 121.223 -0.128 0.000 2.109 367 L HA -0.121 4.222 4.340 0.005 0.000 0.207 367 L C 2.767 179.562 176.870 -0.126 0.000 1.086 367 L CA 1.347 56.065 54.840 -0.203 0.000 0.760 367 L CB -0.726 41.044 42.059 -0.482 0.000 0.910 367 L HN 0.405 nan 8.230 nan 0.000 0.437 368 S N -0.521 115.126 115.700 -0.088 0.000 2.481 368 S HA -0.063 4.410 4.470 0.005 0.000 0.231 368 S C 1.754 176.264 174.600 -0.151 0.000 0.996 368 S CA 0.662 58.777 58.200 -0.142 0.000 0.942 368 S CB -0.141 62.937 63.200 -0.203 0.000 0.768 368 S HN 0.350 nan 8.310 nan 0.000 0.520 369 L N 0.669 121.805 121.223 -0.145 0.000 2.347 369 L HA 0.388 4.730 4.340 0.005 0.000 0.196 369 L C 1.611 178.356 176.870 -0.208 0.000 1.072 369 L CA 0.559 55.237 54.840 -0.269 0.000 0.817 369 L CB -1.029 40.679 42.059 -0.585 0.000 1.029 369 L HN 0.596 nan 8.230 nan 0.000 0.478 370 G N 0.284 109.042 108.800 -0.069 0.000 2.894 370 G HA2 -0.299 3.664 3.960 0.005 0.000 0.247 370 G HA3 -0.299 3.664 3.960 0.005 0.000 0.247 370 G C 0.377 175.281 174.900 0.007 0.000 1.442 370 G CA 0.223 45.342 45.100 0.031 0.000 0.897 370 G HN 0.361 nan 8.290 nan 0.000 0.550 371 E N -0.056 120.148 120.200 0.007 0.000 2.209 371 E HA -0.142 4.211 4.350 0.005 0.000 0.196 371 E C 2.247 178.657 176.600 -0.317 0.000 0.993 371 E CA 1.483 57.760 56.400 -0.206 0.000 0.819 371 E CB 0.030 29.754 29.700 0.039 0.000 0.745 371 E HN 0.679 nan 8.360 nan 0.000 0.477 372 E N -0.103 119.992 120.200 -0.176 0.000 2.015 372 E HA -0.125 4.227 4.350 0.005 0.000 0.191 372 E C 2.239 178.702 176.600 -0.227 0.000 0.991 372 E CA 0.899 57.199 56.400 -0.167 0.000 0.802 372 E CB -0.202 29.433 29.700 -0.109 0.000 0.759 372 E HN 0.297 nan 8.360 nan 0.000 0.447 373 G N -0.266 108.375 108.800 -0.264 0.000 2.450 373 G HA2 -0.256 3.707 3.960 0.005 0.000 0.220 373 G HA3 -0.256 3.707 3.960 0.005 0.000 0.220 373 G C 1.130 175.791 174.900 -0.398 0.000 1.130 373 G CA 0.814 45.718 45.100 -0.328 0.000 0.760 373 G HN 0.259 nan 8.290 nan 0.000 0.557 374 Y N -0.806 119.270 120.300 -0.374 0.000 2.206 374 Y HA 0.077 4.629 4.550 0.004 0.000 0.292 374 Y C 2.642 178.186 175.900 -0.593 0.000 1.123 374 Y CA 0.044 57.821 58.100 -0.538 0.000 1.142 374 Y CB -0.156 37.646 38.460 -1.096 0.000 1.006 374 Y HN 0.088 nan 8.280 nan 0.000 0.518 375 L N 0.813 121.738 121.223 -0.498 0.000 2.042 375 L HA -0.262 4.080 4.340 0.005 0.000 0.210 375 L C 1.805 178.619 176.870 -0.094 0.000 1.076 375 L CA 2.056 56.776 54.840 -0.200 0.000 0.749 375 L CB -1.086 40.894 42.059 -0.132 0.000 0.893 375 L HN 0.265 nan 8.230 nan 0.000 0.432 376 D N -1.265 119.057 120.400 -0.130 0.000 2.084 376 D HA -0.149 4.494 4.640 0.005 0.000 0.196 376 D C 2.161 178.406 176.300 -0.092 0.000 0.985 376 D CA 1.441 55.383 54.000 -0.098 0.000 0.826 376 D CB 0.041 40.769 40.800 -0.120 0.000 0.978 376 D HN 0.319 nan 8.370 nan 0.000 0.456 377 A N -0.450 122.295 122.820 -0.125 0.000 1.873 377 A HA -0.219 4.104 4.320 0.005 0.000 0.218 377 A C 2.408 179.977 177.584 -0.026 0.000 1.193 377 A CA 2.537 54.509 52.037 -0.109 0.000 0.629 377 A CB -1.330 17.584 19.000 -0.143 0.000 0.826 377 A HN 0.362 nan 8.150 nan 0.000 0.447 378 T N -1.014 113.544 114.554 0.007 0.000 2.803 378 T HA -0.167 4.186 4.350 0.005 0.000 0.269 378 T C 2.032 176.695 174.700 -0.062 0.000 1.052 378 T CA 1.606 63.685 62.100 -0.035 0.000 1.136 378 T CB -0.226 68.668 68.868 0.044 0.000 0.864 378 T HN 0.561 nan 8.240 nan 0.000 0.467 379 R N 0.745 121.238 120.500 -0.011 0.000 2.066 379 R HA 0.018 4.361 4.340 0.005 0.000 0.232 379 R C 2.570 178.876 176.300 0.011 0.000 1.131 379 R CA 1.141 57.256 56.100 0.025 0.000 0.955 379 R CB -0.039 30.286 30.300 0.042 0.000 0.851 379 R HN 0.291 nan 8.270 nan 0.000 0.432 380 R N 0.042 120.535 120.500 -0.011 0.000 2.120 380 R HA -0.086 4.256 4.340 0.005 0.000 0.234 380 R C 2.247 178.550 176.300 0.005 0.000 1.123 380 R CA 1.451 57.546 56.100 -0.008 0.000 0.975 380 R CB -0.239 30.040 30.300 -0.035 0.000 0.866 380 R HN 0.329 nan 8.270 nan 0.000 0.446 381 I N 0.485 121.050 120.570 -0.008 0.000 2.235 381 I HA -0.235 3.938 4.170 0.005 0.000 0.241 381 I C 2.113 178.229 176.117 -0.002 0.000 1.085 381 I CA 1.144 62.451 61.300 0.010 0.000 1.378 381 I CB -0.180 37.802 38.000 -0.029 0.000 1.076 381 I HN 0.112 nan 8.210 nan 0.000 0.415 382 L N 0.048 121.229 121.223 -0.071 0.000 2.191 382 L HA -0.224 4.119 4.340 0.005 0.000 0.212 382 L C 2.537 179.430 176.870 0.037 0.000 1.103 382 L CA 1.076 55.866 54.840 -0.084 0.000 0.769 382 L CB -0.465 41.399 42.059 -0.325 0.000 0.908 382 L HN 0.287 nan 8.230 nan 0.000 0.438 383 Q N -0.124 119.712 119.800 0.061 0.000 2.046 383 Q HA -0.096 4.247 4.340 0.005 0.000 0.200 383 Q C 2.411 178.445 176.000 0.057 0.000 0.975 383 Q CA 1.857 57.708 55.803 0.081 0.000 0.836 383 Q CB -0.359 28.419 28.738 0.068 0.000 0.896 383 Q HN 0.466 nan 8.270 nan 0.000 0.428 384 A N 0.256 123.103 122.820 0.045 0.000 1.978 384 A HA -0.138 4.185 4.320 0.005 0.000 0.220 384 A C 2.155 179.749 177.584 0.016 0.000 1.170 384 A CA 1.778 53.837 52.037 0.037 0.000 0.636 384 A CB -0.958 18.074 19.000 0.053 0.000 0.810 384 A HN 0.407 nan 8.150 nan 0.000 0.448 385 A N 0.238 123.074 122.820 0.027 0.000 1.832 385 A HA -0.168 4.155 4.320 0.005 0.000 0.214 385 A C 1.770 179.362 177.584 0.013 0.000 1.200 385 A CA 1.883 53.927 52.037 0.012 0.000 0.610 385 A CB -0.885 18.149 19.000 0.057 0.000 0.842 385 A HN 0.402 nan 8.150 nan 0.000 0.444 386 D N -1.013 119.418 120.400 0.051 0.000 2.203 386 D HA -0.168 4.474 4.640 0.005 0.000 0.199 386 D C 2.030 178.353 176.300 0.039 0.000 0.997 386 D CA 1.251 55.288 54.000 0.062 0.000 0.863 386 D CB -0.224 40.641 40.800 0.108 0.000 0.928 386 D HN 0.463 nan 8.370 nan 0.000 0.458 387 R N -0.121 120.399 120.500 0.034 0.000 2.119 387 R HA 0.037 4.380 4.340 0.005 0.000 0.222 387 R C 2.269 178.583 176.300 0.023 0.000 1.088 387 R CA 0.349 56.468 56.100 0.031 0.000 0.984 387 R CB -0.183 30.138 30.300 0.035 0.000 0.884 387 R HN 0.244 nan 8.270 nan 0.000 0.447 388 L N 0.930 122.152 121.223 -0.001 0.000 2.131 388 L HA -0.073 4.270 4.340 0.005 0.000 0.206 388 L C 1.802 178.673 176.870 0.001 0.000 1.087 388 L CA 1.379 56.209 54.840 -0.016 0.000 0.767 388 L CB -0.059 41.918 42.059 -0.138 0.000 0.917 388 L HN 0.028 nan 8.230 nan 0.000 0.441 389 K N 0.134 120.525 120.400 -0.014 0.000 2.097 389 K HA -0.099 4.224 4.320 0.005 0.000 0.205 389 K C 2.114 178.716 176.600 0.003 0.000 1.050 389 K CA 1.226 57.504 56.287 -0.015 0.000 0.938 389 K CB -0.320 32.168 32.500 -0.020 0.000 0.718 389 K HN 0.451 nan 8.250 nan 0.000 0.442 390 A N 1.519 124.347 122.820 0.013 0.000 1.902 390 A HA -0.091 4.232 4.320 0.005 0.000 0.217 390 A C 2.463 180.059 177.584 0.020 0.000 1.181 390 A CA 1.872 53.919 52.037 0.016 0.000 0.623 390 A CB -1.173 17.839 19.000 0.020 0.000 0.818 390 A HN 0.423 nan 8.150 nan 0.000 0.443 391 G N -0.998 107.821 108.800 0.032 0.000 2.448 391 G HA2 -0.018 3.945 3.960 0.005 0.000 0.219 391 G HA3 -0.018 3.945 3.960 0.005 0.000 0.219 391 G C 1.406 176.329 174.900 0.039 0.000 1.127 391 G CA 1.196 46.321 45.100 0.042 0.000 0.766 391 G HN 0.323 nan 8.290 nan 0.000 0.552 392 V N 0.353 120.290 119.914 0.039 0.000 2.379 392 V HA -0.038 4.085 4.120 0.005 0.000 0.243 392 V C 2.841 178.935 176.094 0.001 0.000 1.035 392 V CA 1.415 63.731 62.300 0.028 0.000 1.035 392 V CB -0.331 31.508 31.823 0.027 0.000 0.673 392 V HN 0.288 nan 8.190 nan 0.000 0.457 393 R N 0.627 121.125 120.500 -0.004 0.000 2.120 393 R HA -0.097 4.245 4.340 0.005 0.000 0.234 393 R C 2.391 178.688 176.300 -0.005 0.000 1.123 393 R CA 1.343 57.438 56.100 -0.010 0.000 0.975 393 R CB -0.611 29.683 30.300 -0.009 0.000 0.866 393 R HN 0.511 nan 8.270 nan 0.000 0.446 394 A N 1.675 124.495 122.820 0.001 0.000 1.940 394 A HA -0.104 4.219 4.320 0.005 0.000 0.219 394 A C 1.235 178.818 177.584 -0.001 0.000 1.176 394 A CA 0.857 52.895 52.037 0.002 0.000 0.631 394 A CB -0.404 18.600 19.000 0.008 0.000 0.814 394 A HN 0.152 nan 8.150 nan 0.000 0.446 395 I N 0.497 121.065 120.570 -0.003 0.000 2.471 395 I HA 0.086 4.258 4.170 0.005 0.000 0.286 395 I C -1.444 174.667 176.117 -0.010 0.000 1.079 395 I CA -1.669 59.627 61.300 -0.008 0.000 1.398 395 I CB 1.245 39.237 38.000 -0.012 0.000 1.403 395 I HN 0.077 nan 8.210 nan 0.000 0.530 396 P HA -0.138 nan 4.420 nan 0.000 0.214 396 P C 1.301 178.594 177.300 -0.012 0.000 1.163 396 P CA 1.293 64.387 63.100 -0.010 0.000 0.883 396 P CB 0.207 31.903 31.700 -0.008 0.000 0.788 397 S N -0.933 114.760 115.700 -0.012 0.000 2.461 397 S HA 0.035 4.508 4.470 0.005 0.000 0.228 397 S C 0.935 175.523 174.600 -0.021 0.000 1.005 397 S CA 0.502 58.694 58.200 -0.014 0.000 0.942 397 S CB -0.655 62.539 63.200 -0.010 0.000 0.776 397 S HN 0.036 nan 8.310 nan 0.000 0.514 398 L N 2.303 123.513 121.223 -0.023 0.000 2.375 398 L HA 0.434 4.777 4.340 0.005 0.000 0.271 398 L C 0.072 176.915 176.870 -0.045 0.000 1.107 398 L CA -0.548 54.270 54.840 -0.036 0.000 0.806 398 L CB 0.794 42.835 42.059 -0.030 0.000 1.146 398 L HN 0.154 nan 8.230 nan 0.000 0.447 399 K N 1.712 122.071 120.400 -0.067 0.000 2.443 399 K HA 0.715 5.038 4.320 0.005 0.000 0.251 399 K C -1.208 175.327 176.600 -0.108 0.000 0.972 399 K CA -0.818 55.428 56.287 -0.068 0.000 0.833 399 K CB 2.228 34.698 32.500 -0.050 0.000 1.317 399 K HN 0.364 nan 8.250 nan 0.000 0.441 400 I N 2.288 122.799 120.570 -0.098 0.000 2.437 400 I HA 0.225 4.397 4.170 0.005 0.000 0.298 400 I C -0.334 175.698 176.117 -0.142 0.000 0.984 400 I CA -1.172 60.046 61.300 -0.137 0.000 1.214 400 I CB 1.349 39.284 38.000 -0.109 0.000 1.365 400 I HN 0.402 nan 8.210 nan 0.000 0.469 401 L N 5.867 126.944 121.223 -0.244 0.000 2.281 401 L HA 0.419 4.762 4.340 0.005 0.000 0.285 401 L C 0.998 177.740 176.870 -0.213 0.000 1.074 401 L CA -0.033 54.576 54.840 -0.386 0.000 0.817 401 L CB 0.347 41.878 42.059 -0.880 0.000 1.168 401 L HN 0.949 nan 8.230 nan 0.000 0.434 402 G N 3.732 112.578 108.800 0.077 0.000 2.598 402 G HA2 -0.317 3.646 3.960 0.005 0.000 0.269 402 G HA3 -0.317 3.646 3.960 0.005 0.000 0.269 402 G C -0.344 174.560 174.900 0.007 0.000 1.289 402 G CA -0.049 45.117 45.100 0.110 0.000 0.926 402 G HN 0.740 nan 8.290 nan 0.000 0.567 403 D N 1.504 121.903 120.400 -0.000 0.000 2.460 403 D HA 0.589 5.232 4.640 0.005 0.000 0.268 403 D C -2.056 174.221 176.300 -0.038 0.000 1.153 403 D CA -1.160 52.831 54.000 -0.016 0.000 0.929 403 D CB 0.789 41.591 40.800 0.004 0.000 1.015 403 D HN 0.295 nan 8.370 nan 0.000 0.502 404 P HA 0.240 nan 4.420 nan 0.000 0.277 404 P C 0.516 177.766 177.300 -0.083 0.000 1.240 404 P CA -0.502 62.514 63.100 -0.140 0.000 0.798 404 P CB 1.528 33.103 31.700 -0.207 0.000 0.979 405 L N 0.327 121.509 121.223 -0.070 0.000 2.221 405 L HA 0.179 4.522 4.340 0.005 0.000 0.202 405 L C 1.467 178.437 176.870 0.166 0.000 1.074 405 L CA 1.046 55.937 54.840 0.084 0.000 0.795 405 L CB -0.302 41.885 42.059 0.214 0.000 0.960 405 L HN 0.664 nan 8.230 nan 0.000 0.458 406 W N -3.732 117.463 121.300 -0.176 0.000 1.686 406 W HA 0.448 5.112 4.660 0.005 0.000 0.209 406 W C -0.790 175.631 176.519 -0.163 0.000 0.828 406 W CA -0.369 56.876 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 -0.383 nan 8.180 nan 0.000 0.533 407 V N 5.272 124.694 119.914 -0.819 0.000 2.304 407 V HA 0.258 4.381 4.120 0.005 0.000 0.269 407 V C -0.065 175.715 176.094 -0.524 0.000 1.036 407 V CA -0.522 61.340 62.300 -0.730 0.000 0.840 407 V CB 0.393 31.659 31.823 -0.928 0.000 1.036 407 V HN -0.032 nan 8.190 nan 0.000 0.466 408 I N 4.381 124.713 120.570 -0.396 0.000 2.297 408 I HA 0.480 4.652 4.170 0.005 0.000 0.291 408 I C 0.697 176.650 176.117 -0.274 0.000 1.033 408 I CA -0.462 60.663 61.300 -0.292 0.000 1.253 408 I CB 1.109 38.969 38.000 -0.233 0.000 1.396 408 I HN 0.591 nan 8.210 nan 0.000 0.476 409 A N 7.140 129.809 122.820 -0.252 0.000 2.294 409 A HA 0.512 4.835 4.320 0.005 0.000 0.316 409 A C -0.174 177.203 177.584 -0.344 0.000 1.359 409 A CA -0.512 51.384 52.037 -0.235 0.000 0.956 409 A CB 0.692 19.634 19.000 -0.097 0.000 1.155 409 A HN 0.599 nan 8.150 nan 0.000 0.544 410 V N 2.867 122.450 119.914 -0.551 0.000 2.394 410 V HA 0.843 4.965 4.120 0.005 0.000 0.282 410 V C 0.136 175.937 176.094 -0.488 0.000 1.031 410 V CA 0.269 62.244 62.300 -0.541 0.000 0.881 410 V CB 0.802 32.260 31.823 -0.609 0.000 0.982 410 V HN 1.359 nan 8.190 nan 0.000 0.451 411 A N 4.731 127.379 122.820 -0.287 0.000 2.389 411 A HA 0.955 5.277 4.320 0.005 0.000 0.293 411 A C -0.321 177.186 177.584 -0.129 0.000 1.186 411 A CA -0.507 51.407 52.037 -0.205 0.000 0.828 411 A CB 2.120 21.010 19.000 -0.182 0.000 1.369 411 A HN 1.327 nan 8.150 nan 0.000 0.446 412 S N -1.310 114.330 115.700 -0.101 0.000 2.536 412 S HA 0.448 4.920 4.470 0.005 0.000 0.271 412 S C -0.735 173.835 174.600 -0.051 0.000 1.134 412 S CA -0.570 57.592 58.200 -0.063 0.000 0.897 412 S CB 1.384 64.557 63.200 -0.045 0.000 1.094 412 S HN 0.587 nan 8.310 nan 0.000 0.473 413 D N 2.398 122.778 120.400 -0.034 0.000 2.301 413 D HA 0.073 4.715 4.640 0.005 0.000 0.206 413 D C 1.121 177.411 176.300 -0.016 0.000 0.979 413 D CA 0.853 54.839 54.000 -0.023 0.000 0.874 413 D CB 0.439 41.229 40.800 -0.017 0.000 0.968 413 D HN 0.696 nan 8.370 nan 0.000 0.510 414 E N 0.009 120.199 120.200 -0.015 0.000 2.162 414 E HA 0.150 4.503 4.350 0.005 0.000 0.193 414 E C 0.713 177.310 176.600 -0.005 0.000 0.953 414 E CA 0.213 56.608 56.400 -0.008 0.000 0.849 414 E CB 0.735 30.430 29.700 -0.007 0.000 0.810 414 E HN 0.104 nan 8.360 nan 0.000 0.470 415 L N 1.167 122.385 121.223 -0.008 0.000 2.400 415 L HA 0.290 4.633 4.340 0.005 0.000 0.264 415 L C 0.192 177.057 176.870 -0.008 0.000 1.061 415 L CA -1.035 53.805 54.840 -0.001 0.000 0.799 415 L CB 0.516 42.576 42.059 0.002 0.000 1.240 415 L HN -0.056 nan 8.230 nan 0.000 0.461 416 N N 1.047 119.752 118.700 0.009 0.000 2.508 416 N HA 0.032 4.774 4.740 0.005 0.000 0.253 416 N C 0.654 176.155 175.510 -0.015 0.000 1.145 416 N CA -0.037 53.021 53.050 0.012 0.000 0.973 416 N CB 0.382 38.909 38.487 0.067 0.000 1.305 416 N HN 0.563 nan 8.380 nan 0.000 0.506 417 I N 4.056 124.559 120.570 -0.112 0.000 2.399 417 I HA -0.259 3.914 4.170 0.005 0.000 0.254 417 I C 0.717 176.797 176.117 -0.062 0.000 1.146 417 I CA 1.516 62.752 61.300 -0.107 0.000 1.412 417 I CB -0.312 37.572 38.000 -0.193 0.000 1.076 417 I HN 0.547 nan 8.210 nan 0.000 0.432 418 Y N -0.472 119.863 120.300 0.058 0.000 2.373 418 Y HA -0.167 4.386 4.550 0.005 0.000 0.293 418 Y C 2.589 178.500 175.900 0.018 0.000 1.129 418 Y CA 1.326 59.449 58.100 0.038 0.000 1.226 418 Y CB -0.847 37.663 38.460 0.083 0.000 1.000 418 Y HN 0.289 nan 8.280 nan 0.000 0.549 419 Q N 0.067 119.960 119.800 0.154 0.000 2.212 419 Q HA -0.050 4.293 4.340 0.005 0.000 0.199 419 Q C 2.135 178.143 176.000 0.014 0.000 0.950 419 Q CA 1.102 56.952 55.803 0.078 0.000 0.863 419 Q CB -0.423 28.355 28.738 0.066 0.000 0.944 419 Q HN 0.274 nan 8.270 nan 0.000 0.465 420 V N 0.928 120.843 119.914 0.002 0.000 2.252 420 V HA -0.348 3.775 4.120 0.005 0.000 0.249 420 V C 2.401 178.401 176.094 -0.158 0.000 1.056 420 V CA 2.296 64.566 62.300 -0.051 0.000 1.022 420 V CB -0.730 31.096 31.823 0.005 0.000 0.641 420 V HN 0.567 nan 8.190 nan 0.000 0.445 421 M N 0.021 119.509 119.600 -0.186 0.000 2.106 421 M HA -0.257 4.226 4.480 0.005 0.000 0.259 421 M C 2.179 178.371 176.300 -0.179 0.000 1.068 421 M CA 2.555 57.639 55.300 -0.361 0.000 1.100 421 M CB -0.221 32.240 32.600 -0.231 0.000 1.351 421 M HN 0.415 nan 8.290 nan 0.000 0.404 422 E N 0.444 120.615 120.200 -0.049 0.000 2.150 422 E HA -0.194 4.158 4.350 0.005 0.000 0.193 422 E C 1.695 178.277 176.600 -0.030 0.000 0.985 422 E CA 1.507 57.904 56.400 -0.005 0.000 0.814 422 E CB -0.131 29.590 29.700 0.036 0.000 0.752 422 E HN 0.513 nan 8.360 nan 0.000 0.466 423 E N -0.294 119.872 120.200 -0.058 0.000 2.150 423 E HA -0.116 4.237 4.350 0.005 0.000 0.193 423 E C 1.889 178.455 176.600 -0.058 0.000 0.985 423 E CA 0.823 57.188 56.400 -0.058 0.000 0.814 423 E CB -0.157 29.502 29.700 -0.069 0.000 0.752 423 E HN 0.422 nan 8.360 nan 0.000 0.466 424 M N 0.073 119.605 119.600 -0.113 0.000 2.156 424 M HA -0.006 4.477 4.480 0.005 0.000 0.264 424 M C 2.362 178.740 176.300 0.131 0.000 1.067 424 M CA 1.032 56.286 55.300 -0.076 0.000 1.131 424 M CB -1.028 31.380 32.600 -0.321 0.000 1.368 424 M HN 0.008 nan 8.290 nan 0.000 0.416 425 A N 0.607 123.459 122.820 0.052 0.000 1.978 425 A HA -0.037 4.286 4.320 0.005 0.000 0.220 425 A C 2.394 179.999 177.584 0.035 0.000 1.170 425 A CA 1.892 53.972 52.037 0.073 0.000 0.636 425 A CB -1.428 17.599 19.000 0.044 0.000 0.810 425 A HN 0.544 nan 8.150 nan 0.000 0.448 426 G N -0.602 108.211 108.800 0.022 0.000 2.432 426 G HA2 -0.189 3.774 3.960 0.005 0.000 0.219 426 G HA3 -0.189 3.774 3.960 0.005 0.000 0.219 426 G C 1.465 176.360 174.900 -0.007 0.000 1.135 426 G CA 0.620 45.718 45.100 -0.003 0.000 0.767 426 G HN 0.474 nan 8.290 nan 0.000 0.550 427 R N 0.061 120.594 120.500 0.055 0.000 2.317 427 R HA 0.211 4.554 4.340 0.005 0.000 0.208 427 R C 1.564 177.763 176.300 -0.168 0.000 0.914 427 R CA 0.623 56.753 56.100 0.050 0.000 1.060 427 R CB 0.097 30.541 30.300 0.241 0.000 1.015 427 R HN 0.450 nan 8.270 nan 0.000 0.498 428 G N 0.254 108.930 108.800 -0.207 0.000 2.184 428 G HA2 -0.193 3.770 3.960 0.005 0.000 0.206 428 G HA3 -0.193 3.770 3.960 0.005 0.000 0.206 428 G C -0.649 174.009 174.900 -0.403 0.000 0.995 428 G CA -0.613 44.170 45.100 -0.528 0.000 0.651 428 G HN 0.243 nan 8.290 nan 0.000 0.511 429 W N 2.515 123.813 121.300 -0.004 0.000 2.419 429 W HA 0.666 5.329 4.660 0.004 0.000 0.312 429 W C 0.668 177.245 176.519 0.097 0.000 1.323 429 W CA -0.740 56.705 57.345 0.167 0.000 1.293 429 W CB 0.591 30.154 29.460 0.171 0.000 1.324 429 W HN -0.117 nan 8.180 nan 0.000 0.512 430 R N 5.187 125.879 120.500 0.320 0.000 2.308 430 R HA 0.335 4.678 4.340 0.005 0.000 0.325 430 R C -0.372 176.091 176.300 0.272 0.000 1.161 430 R CA -0.317 55.924 56.100 0.236 0.000 1.022 430 R CB -0.262 30.153 30.300 0.191 0.000 1.091 430 R HN 0.535 nan 8.270 nan 0.000 0.497 431 L N 1.636 122.986 121.223 0.212 0.000 2.331 431 L HA 0.419 4.762 4.340 0.005 0.000 0.268 431 L C 0.315 177.251 176.870 0.110 0.000 1.015 431 L CA -0.983 53.972 54.840 0.193 0.000 0.807 431 L CB 1.351 43.481 42.059 0.119 0.000 1.293 431 L HN 0.408 nan 8.230 nan 0.000 0.451 432 N N -0.334 118.407 118.700 0.068 0.000 2.426 432 N HA 0.372 5.115 4.740 0.005 0.000 0.275 432 N C -0.300 175.100 175.510 -0.184 0.000 1.019 432 N CA -0.309 52.687 53.050 -0.090 0.000 0.941 432 N CB 1.442 39.731 38.487 -0.330 0.000 1.123 432 N HN 0.716 nan 8.380 nan 0.000 0.486 433 G N 2.410 111.036 108.800 -0.289 0.000 2.327 433 G HA2 0.441 4.404 3.960 0.005 0.000 0.302 433 G HA3 0.441 4.404 3.960 0.005 0.000 0.302 433 G C -0.213 174.561 174.900 -0.210 0.000 1.113 433 G CA -0.368 44.439 45.100 -0.489 0.000 0.921 433 G HN 0.384 nan 8.290 nan 0.000 0.425 434 L N 2.301 123.464 121.223 -0.101 0.000 2.365 434 L HA 0.700 5.043 4.340 0.005 0.000 0.267 434 L C 0.647 177.570 176.870 0.087 0.000 1.033 434 L CA -1.167 53.623 54.840 -0.084 0.000 0.802 434 L CB 1.821 43.832 42.059 -0.080 0.000 1.267 434 L HN 0.802 nan 8.230 nan 0.000 0.457 435 H N -1.010 118.145 119.070 0.142 0.000 2.942 435 H HA 0.516 5.075 4.556 0.005 0.000 0.316 435 H C -0.709 174.693 175.328 0.124 0.000 1.323 435 H CA -1.262 54.890 56.048 0.172 0.000 1.144 435 H CB 1.254 31.150 29.762 0.224 0.000 1.866 435 H HN 0.322 nan 8.280 nan 0.000 0.545 436 R N 0.473 121.156 120.500 0.305 0.000 3.188 436 R HA -0.111 4.232 4.340 0.005 0.000 0.247 436 R C -2.613 173.819 176.300 0.219 0.000 0.918 436 R CA 0.466 56.681 56.100 0.192 0.000 0.629 436 R CB -1.901 28.494 30.300 0.159 0.000 1.087 436 R HN 0.516 nan 8.270 nan 0.000 0.462 437 P HA 0.392 nan 4.420 nan 0.000 0.283 437 P C -2.658 174.708 177.300 0.109 0.000 1.278 437 P CA -2.162 61.011 63.100 0.123 0.000 0.834 437 P CB 0.747 32.495 31.700 0.080 0.000 1.150 438 P HA 0.382 nan 4.420 nan 0.000 0.271 438 P C -0.889 176.298 177.300 -0.189 0.000 1.226 438 P CA 0.587 63.653 63.100 -0.057 0.000 0.765 438 P CB 0.089 31.677 31.700 -0.186 0.000 0.835 439 A N 3.300 126.010 122.820 -0.183 0.000 2.540 439 A HA 0.739 5.062 4.320 0.005 0.000 0.291 439 A C -1.696 175.833 177.584 -0.092 0.000 1.083 439 A CA -0.619 51.299 52.037 -0.198 0.000 0.650 439 A CB 0.788 19.666 19.000 -0.202 0.000 1.292 439 A HN 0.423 nan 8.150 nan 0.000 0.435 440 F N -0.151 119.714 119.950 -0.142 0.000 2.546 440 F HA 0.891 5.421 4.527 0.005 0.000 0.320 440 F C -0.544 175.228 175.800 -0.047 0.000 1.076 440 F CA -0.646 57.278 58.000 -0.128 0.000 0.928 440 F CB 1.405 40.339 39.000 -0.110 0.000 1.189 440 F HN 0.950 nan 8.300 nan 0.000 0.465 441 H N 1.846 120.919 119.070 0.005 0.000 2.679 441 H HA 0.745 5.304 4.556 0.005 0.000 0.367 441 H C -1.940 173.419 175.328 0.052 0.000 1.162 441 H CA -2.196 53.777 56.048 -0.124 0.000 1.181 441 H CB 1.483 31.092 29.762 -0.255 0.000 1.693 441 H HN 0.845 nan 8.280 nan 0.000 0.538 442 V N 2.290 122.338 119.914 0.223 0.000 2.407 442 V HA 0.766 4.889 4.120 0.005 0.000 0.291 442 V C -0.567 175.445 176.094 -0.137 0.000 1.018 442 V CA -0.225 62.146 62.300 0.118 0.000 0.842 442 V CB 0.535 32.346 31.823 -0.020 0.000 0.996 442 V HN 1.235 nan 8.190 nan 0.000 0.426 443 A N 7.878 130.654 122.820 -0.074 0.000 2.269 443 A HA 0.725 5.048 4.320 0.005 0.000 0.302 443 A C -0.341 177.328 177.584 0.141 0.000 1.266 443 A CA -0.494 51.500 52.037 -0.071 0.000 0.894 443 A CB 0.204 19.203 19.000 -0.001 0.000 1.147 443 A HN 0.925 nan 8.150 nan 0.000 0.537 444 L N 2.859 124.201 121.223 0.198 0.000 2.397 444 L HA 0.486 4.829 4.340 0.005 0.000 0.271 444 L C 1.040 178.273 176.870 0.605 0.000 1.148 444 L CA -0.081 54.948 54.840 0.316 0.000 0.825 444 L CB 1.163 43.325 42.059 0.170 0.000 1.117 444 L HN 0.909 nan 8.230 nan 0.000 0.456 445 T N -1.396 113.546 114.554 0.646 0.000 2.804 445 T HA 0.343 4.695 4.350 0.005 0.000 0.290 445 T C 0.682 175.507 174.700 0.209 0.000 1.099 445 T CA -0.874 61.477 62.100 0.417 0.000 1.011 445 T CB 0.992 69.946 68.868 0.142 0.000 1.291 445 T HN 0.208 nan 8.240 nan 0.000 0.523 446 L N 0.425 121.710 121.223 0.105 0.000 2.263 446 L HA 0.020 4.363 4.340 0.005 0.000 0.216 446 L C 2.709 179.524 176.870 -0.093 0.000 1.111 446 L CA 1.370 56.164 54.840 -0.077 0.000 0.773 446 L CB -1.047 40.804 42.059 -0.346 0.000 0.906 446 L HN 0.596 nan 8.230 nan 0.000 0.439 447 R N -1.119 119.300 120.500 -0.135 0.000 2.189 447 R HA -0.061 4.282 4.340 0.005 0.000 0.218 447 R C 1.526 177.664 176.300 -0.271 0.000 1.074 447 R CA 0.875 56.844 56.100 -0.218 0.000 0.991 447 R CB -0.571 29.559 30.300 -0.283 0.000 0.883 447 R HN 0.555 nan 8.270 nan 0.000 0.457 448 H N -1.337 117.757 119.070 0.041 0.000 2.551 448 H HA 0.066 4.625 4.556 0.004 0.000 0.271 448 H C 1.483 176.827 175.328 0.027 0.000 0.984 448 H CA 0.954 57.029 56.048 0.045 0.000 1.164 448 H CB 0.557 30.354 29.762 0.058 0.000 1.437 448 H HN 0.170 nan 8.280 nan 0.000 0.550 449 T N -2.235 112.367 114.554 0.080 0.000 3.044 449 T HA 0.026 4.378 4.350 0.005 0.000 0.250 449 T C 0.834 175.543 174.700 0.016 0.000 1.081 449 T CA -0.230 61.896 62.100 0.043 0.000 1.040 449 T CB 0.304 69.176 68.868 0.008 0.000 0.962 449 T HN 0.046 nan 8.240 nan 0.000 0.506 450 E N 2.855 123.056 120.200 0.001 0.000 2.425 450 E HA 0.218 4.571 4.350 0.005 0.000 0.258 450 E C -2.442 174.164 176.600 0.009 0.000 1.151 450 E CA -2.100 54.295 56.400 -0.009 0.000 0.958 450 E CB -0.146 29.536 29.700 -0.029 0.000 0.968 450 E HN 0.253 nan 8.360 nan 0.000 0.451 451 P HA 0.054 nan 4.420 nan 0.000 0.263 451 P C 0.533 177.848 177.300 0.024 0.000 1.195 451 P CA 0.906 64.015 63.100 0.015 0.000 0.762 451 P CB 0.306 32.011 31.700 0.008 0.000 0.799 452 G N 1.805 110.631 108.800 0.043 0.000 2.162 452 G HA2 -0.294 3.669 3.960 0.005 0.000 0.260 452 G HA3 -0.294 3.669 3.960 0.005 0.000 0.260 452 G C 0.855 175.810 174.900 0.091 0.000 0.976 452 G CA 0.264 45.400 45.100 0.060 0.000 0.655 452 G HN 0.401 nan 8.290 nan 0.000 0.533 453 V N -0.009 119.964 119.914 0.098 0.000 2.346 453 V HA -0.098 4.025 4.120 0.005 0.000 0.244 453 V C 2.798 179.057 176.094 0.275 0.000 1.037 453 V CA 1.849 64.247 62.300 0.164 0.000 1.029 453 V CB -0.324 31.578 31.823 0.131 0.000 0.663 453 V HN 0.301 nan 8.190 nan 0.000 0.454 454 V N 0.344 120.370 119.914 0.186 0.000 2.490 454 V HA -0.230 3.892 4.120 0.005 0.000 0.250 454 V C 2.257 178.472 176.094 0.202 0.000 1.061 454 V CA 1.939 64.332 62.300 0.155 0.000 1.064 454 V CB -0.661 31.205 31.823 0.071 0.000 0.670 454 V HN 0.559 nan 8.190 nan 0.000 0.461 455 D N -0.021 120.479 120.400 0.167 0.000 2.084 455 D HA -0.165 4.478 4.640 0.005 0.000 0.196 455 D C 2.307 178.713 176.300 0.178 0.000 0.985 455 D CA 1.357 55.443 54.000 0.143 0.000 0.826 455 D CB -0.251 40.611 40.800 0.103 0.000 0.978 455 D HN 0.301 nan 8.370 nan 0.000 0.456 456 R N -0.284 120.353 120.500 0.228 0.000 2.117 456 R HA -0.184 4.158 4.340 0.005 0.000 0.243 456 R C 2.337 178.855 176.300 0.364 0.000 1.143 456 R CA 1.052 57.329 56.100 0.295 0.000 0.968 456 R CB -0.464 30.033 30.300 0.328 0.000 0.863 456 R HN 0.164 nan 8.270 nan 0.000 0.444 457 F N 0.820 120.886 119.950 0.193 0.000 2.102 457 F HA -0.146 4.384 4.527 0.005 0.000 0.298 457 F C 1.769 177.437 175.800 -0.219 0.000 1.105 457 F CA 1.482 59.322 58.000 -0.267 0.000 1.239 457 F CB -0.187 38.556 39.000 -0.428 0.000 0.991 457 F HN -0.028 nan 8.300 nan 0.000 0.474 458 L N -0.073 121.204 121.223 0.090 0.000 2.093 458 L HA -0.164 4.179 4.340 0.005 0.000 0.208 458 L C 2.794 179.618 176.870 -0.077 0.000 1.085 458 L CA 1.011 55.848 54.840 -0.006 0.000 0.755 458 L CB -1.132 40.989 42.059 0.103 0.000 0.904 458 L HN 0.281 nan 8.230 nan 0.000 0.435 459 A N -0.042 122.771 122.820 -0.011 0.000 1.877 459 A HA -0.228 4.095 4.320 0.005 0.000 0.216 459 A C 1.914 179.472 177.584 -0.042 0.000 1.186 459 A CA 1.987 54.023 52.037 -0.001 0.000 0.620 459 A CB -0.513 18.520 19.000 0.054 0.000 0.822 459 A HN 0.335 nan 8.150 nan 0.000 0.443 460 D N -0.397 119.967 120.400 -0.061 0.000 2.264 460 D HA -0.063 4.580 4.640 0.005 0.000 0.208 460 D C 1.806 177.958 176.300 -0.247 0.000 0.966 460 D CA 0.427 54.373 54.000 -0.090 0.000 0.864 460 D CB -0.169 40.652 40.800 0.034 0.000 0.933 460 D HN 0.400 nan 8.370 nan 0.000 0.499 461 L N 0.280 121.270 121.223 -0.389 0.000 2.095 461 L HA -0.156 4.187 4.340 0.005 0.000 0.204 461 L C 2.185 178.938 176.870 -0.194 0.000 1.080 461 L CA 1.082 55.682 54.840 -0.400 0.000 0.759 461 L CB -0.014 41.727 42.059 -0.529 0.000 0.914 461 L HN -0.014 nan 8.230 nan 0.000 0.439 462 Q N -0.164 119.556 119.800 -0.133 0.000 2.020 462 Q HA -0.244 4.099 4.340 0.005 0.000 0.202 462 Q C 1.700 177.667 176.000 -0.056 0.000 0.982 462 Q CA 2.111 57.871 55.803 -0.070 0.000 0.838 462 Q CB -0.056 28.657 28.738 -0.042 0.000 0.899 462 Q HN 0.448 nan 8.270 nan 0.000 0.423 463 D N 0.165 120.533 120.400 -0.054 0.000 2.182 463 D HA -0.143 4.500 4.640 0.005 0.000 0.201 463 D C 1.566 177.840 176.300 -0.044 0.000 0.986 463 D CA 1.292 55.271 54.000 -0.035 0.000 0.847 463 D CB -0.197 40.589 40.800 -0.023 0.000 0.942 463 D HN 0.314 nan 8.370 nan 0.000 0.467 464 A N 0.218 122.992 122.820 -0.076 0.000 1.930 464 A HA -0.049 4.273 4.320 0.005 0.000 0.215 464 A C 2.405 179.956 177.584 -0.055 0.000 1.176 464 A CA 0.733 52.722 52.037 -0.080 0.000 0.632 464 A CB -0.436 18.481 19.000 -0.138 0.000 0.819 464 A HN 0.143 nan 8.150 nan 0.000 0.445 465 V N -0.058 119.825 119.914 -0.052 0.000 2.379 465 V HA -0.184 3.939 4.120 0.005 0.000 0.245 465 V C 3.038 179.129 176.094 -0.006 0.000 1.044 465 V CA 1.708 63.993 62.300 -0.025 0.000 1.036 465 V CB -1.208 30.600 31.823 -0.026 0.000 0.664 465 V HN 0.574 nan 8.190 nan 0.000 0.453 466 A N -0.006 122.810 122.820 -0.006 0.000 1.940 466 A HA -0.327 3.996 4.320 0.005 0.000 0.219 466 A C 2.197 179.803 177.584 0.037 0.000 1.176 466 A CA 2.361 54.405 52.037 0.011 0.000 0.631 466 A CB -0.532 18.472 19.000 0.006 0.000 0.814 466 A HN 0.576 nan 8.150 nan 0.000 0.446 467 Q N -0.364 119.450 119.800 0.024 0.000 2.119 467 Q HA -0.049 4.294 4.340 0.005 0.000 0.201 467 Q C 1.652 177.697 176.000 0.076 0.000 0.972 467 Q CA 2.037 57.861 55.803 0.035 0.000 0.847 467 Q CB -0.393 28.328 28.738 -0.028 0.000 0.903 467 Q HN 0.308 nan 8.270 nan 0.000 0.433 468 V N 0.392 120.332 119.914 0.045 0.000 2.951 468 V HA -0.024 4.099 4.120 0.005 0.000 0.255 468 V C 2.338 178.477 176.094 0.074 0.000 1.088 468 V CA 1.509 63.843 62.300 0.057 0.000 1.109 468 V CB -0.450 31.388 31.823 0.025 0.000 0.724 468 V HN 0.344 nan 8.190 nan 0.000 0.471 469 R N 0.178 120.714 120.500 0.059 0.000 2.153 469 R HA -0.009 4.334 4.340 0.005 0.000 0.218 469 R C 2.170 178.495 176.300 0.041 0.000 1.072 469 R CA 1.183 57.307 56.100 0.040 0.000 0.990 469 R CB -0.138 30.174 30.300 0.021 0.000 0.889 469 R HN 0.491 nan 8.270 nan 0.000 0.452 470 A N -0.060 122.818 122.820 0.097 0.000 2.016 470 A HA -0.069 4.254 4.320 0.005 0.000 0.217 470 A C 0.009 177.496 177.584 -0.163 0.000 1.162 470 A CA 0.980 53.034 52.037 0.029 0.000 0.662 470 A CB -0.020 19.082 19.000 0.170 0.000 0.812 470 A HN 0.403 nan 8.150 nan 0.000 0.450 471 H N -1.973 117.097 119.070 0.001 0.000 2.429 471 H HA 0.323 4.882 4.556 0.005 0.000 0.231 471 H C -2.435 172.897 175.328 0.007 0.000 1.416 471 H CA -1.921 54.129 56.048 0.004 0.000 1.443 471 H CB 0.250 30.014 29.762 0.004 0.000 1.591 471 H HN 0.155 nan 8.280 nan 0.000 0.507 472 P HA -0.158 nan 4.420 nan 0.000 0.226 472 P C 1.354 178.692 177.300 0.064 0.000 1.146 472 P CA 1.032 64.168 63.100 0.061 0.000 0.773 472 P CB 0.555 32.274 31.700 0.032 0.000 0.772 473 E N -0.308 119.937 120.200 0.075 0.000 2.371 473 E HA -0.021 4.332 4.350 0.005 0.000 0.194 473 E C 0.760 177.401 176.600 0.068 0.000 1.012 473 E CA 0.210 56.648 56.400 0.064 0.000 0.860 473 E CB -0.349 29.386 29.700 0.058 0.000 0.811 473 E HN 0.042 nan 8.360 nan 0.000 0.502 474 K N 0.377 120.828 120.400 0.085 0.000 2.412 474 K HA 0.275 4.598 4.320 0.005 0.000 0.281 474 K C -1.151 175.477 176.600 0.047 0.000 1.027 474 K CA 0.468 56.788 56.287 0.056 0.000 0.989 474 K CB 0.570 33.088 32.500 0.031 0.000 0.935 474 K HN 0.067 nan 8.250 nan 0.000 0.475 475 A N 3.466 126.308 122.820 0.037 0.000 2.872 475 A HA 0.229 4.551 4.320 0.005 0.000 0.305 475 A C -0.435 177.165 177.584 0.026 0.000 1.171 475 A CA -0.757 51.306 52.037 0.044 0.000 0.782 475 A CB 0.550 19.582 19.000 0.052 0.000 1.329 475 A HN 0.752 nan 8.150 nan 0.000 0.432 476 T N -1.282 113.284 114.554 0.019 0.000 2.948 476 T HA 0.799 5.151 4.350 0.005 0.000 0.285 476 T C 1.118 175.824 174.700 0.011 0.000 1.019 476 T CA 0.587 62.691 62.100 0.007 0.000 1.013 476 T CB 1.431 70.294 68.868 -0.007 0.000 1.117 476 T HN 2.327 nan 8.240 nan 0.000 0.533 477 G N 1.563 110.363 108.800 0.000 0.000 2.634 477 G HA2 -0.303 3.660 3.960 0.005 0.000 0.318 477 G HA3 -0.303 3.660 3.960 0.005 0.000 0.318 477 G C 0.946 175.843 174.900 -0.005 0.000 1.207 477 G CA 0.674 45.773 45.100 -0.001 0.000 0.987 477 G HN 0.743 nan 8.290 nan 0.000 0.547 478 M N 1.484 121.095 119.600 0.018 0.000 2.476 478 M HA 0.237 4.720 4.480 0.005 0.000 0.262 478 M C 3.015 179.344 176.300 0.049 0.000 1.111 478 M CA 1.664 56.965 55.300 0.001 0.000 1.127 478 M CB -1.274 31.368 32.600 0.069 0.000 1.376 478 M HN 0.817 nan 8.290 nan 0.000 0.465 479 A N 1.718 124.597 122.820 0.097 0.000 1.903 479 A HA -0.155 4.167 4.320 0.005 0.000 0.219 479 A C -0.404 177.205 177.584 0.043 0.000 1.191 479 A CA 1.845 53.961 52.037 0.130 0.000 0.638 479 A CB -2.108 16.970 19.000 0.129 0.000 0.823 479 A HN 0.309 nan 8.150 nan 0.000 0.451 480 P HA -0.057 nan 4.420 nan 0.000 0.220 480 P C 1.541 178.792 177.300 -0.083 0.000 1.148 480 P CA 1.105 64.193 63.100 -0.020 0.000 0.803 480 P CB -0.107 31.584 31.700 -0.015 0.000 0.782 481 V N -1.547 118.285 119.914 -0.136 0.000 2.270 481 V HA -0.244 3.878 4.120 0.005 0.000 0.245 481 V C 2.130 178.043 176.094 -0.302 0.000 1.043 481 V CA 1.727 63.887 62.300 -0.233 0.000 1.014 481 V CB -1.569 30.055 31.823 -0.332 0.000 0.645 481 V HN 0.001 nan 8.190 nan 0.000 0.447 482 Y N 1.612 121.710 120.300 -0.337 0.000 2.315 482 Y HA -0.115 4.438 4.550 0.005 0.000 0.288 482 Y C 2.458 177.918 175.900 -0.733 0.000 1.154 482 Y CA 1.438 59.196 58.100 -0.569 0.000 1.229 482 Y CB -0.988 36.979 38.460 -0.823 0.000 0.980 482 Y HN 0.274 nan 8.280 nan 0.000 0.540 483 G N -1.169 107.370 108.800 -0.435 0.000 2.408 483 G HA2 -0.159 3.803 3.960 0.005 0.000 0.215 483 G HA3 -0.159 3.803 3.960 0.005 0.000 0.215 483 G C 1.657 176.535 174.900 -0.036 0.000 1.156 483 G CA 0.550 45.548 45.100 -0.170 0.000 0.793 483 G HN 0.279 nan 8.290 nan 0.000 0.535 484 M N 0.853 120.415 119.600 -0.063 0.000 2.132 484 M HA 0.050 4.533 4.480 0.005 0.000 0.263 484 M C 3.049 179.330 176.300 -0.032 0.000 1.065 484 M CA 1.241 56.518 55.300 -0.038 0.000 1.122 484 M CB -0.202 32.367 32.600 -0.052 0.000 1.365 484 M HN 0.303 nan 8.290 nan 0.000 0.411 485 A N 0.597 123.388 122.820 -0.047 0.000 1.940 485 A HA -0.115 4.207 4.320 0.005 0.000 0.219 485 A C 2.356 179.965 177.584 0.042 0.000 1.176 485 A CA 1.993 54.032 52.037 0.004 0.000 0.631 485 A CB -0.886 18.120 19.000 0.010 0.000 0.814 485 A HN 0.512 nan 8.150 nan 0.000 0.446 486 A N -0.383 122.476 122.820 0.065 0.000 1.902 486 A HA 0.162 4.485 4.320 0.005 0.000 0.217 486 A C 2.443 179.982 177.584 -0.075 0.000 1.181 486 A CA 2.172 54.201 52.037 -0.013 0.000 0.623 486 A CB -0.841 18.258 19.000 0.164 0.000 0.818 486 A HN 1.080 nan 8.150 nan 0.000 0.443 487 A N -0.652 122.158 122.820 -0.016 0.000 2.030 487 A HA 0.582 4.904 4.320 0.005 0.000 0.215 487 A C 1.528 179.098 177.584 -0.024 0.000 1.164 487 A CA 0.837 52.864 52.037 -0.015 0.000 0.697 487 A CB -0.870 18.135 19.000 0.008 0.000 0.827 487 A HN 1.049 nan 8.150 nan 0.000 0.457 488 A N 0.891 123.696 122.820 -0.024 0.000 2.448 488 A HA 0.479 4.802 4.320 0.005 0.000 0.239 488 A C -2.327 175.244 177.584 -0.022 0.000 1.080 488 A CA -0.727 51.299 52.037 -0.019 0.000 0.779 488 A CB -0.536 18.454 19.000 -0.017 0.000 1.026 488 A HN 0.283 nan 8.150 nan 0.000 0.499 489 P HA 0.307 nan 4.420 nan 0.000 0.284 489 P C -2.158 175.140 177.300 -0.004 0.000 1.253 489 P CA -1.579 61.516 63.100 -0.009 0.000 0.800 489 P CB 0.322 32.020 31.700 -0.004 0.000 0.961 490 P HA -0.267 nan 4.420 nan 0.000 0.218 490 P C 1.361 178.669 177.300 0.012 0.000 1.165 490 P CA 1.689 64.794 63.100 0.009 0.000 0.922 490 P CB -0.056 31.651 31.700 0.012 0.000 0.794 491 E N -1.188 119.018 120.200 0.011 0.000 2.338 491 E HA -0.104 4.248 4.350 0.005 0.000 0.197 491 E C 1.760 178.367 176.600 0.012 0.000 1.007 491 E CA 0.419 56.826 56.400 0.013 0.000 0.849 491 E CB -0.629 29.078 29.700 0.012 0.000 0.774 491 E HN 0.224 nan 8.360 nan 0.000 0.506 492 L N 0.040 121.268 121.223 0.008 0.000 2.127 492 L HA -0.070 4.273 4.340 0.005 0.000 0.203 492 L C 2.139 179.013 176.870 0.006 0.000 1.080 492 L CA 0.780 55.623 54.840 0.005 0.000 0.768 492 L CB -0.440 41.619 42.059 0.000 0.000 0.924 492 L HN -0.047 nan 8.230 nan 0.000 0.444 493 V N 0.393 120.310 119.914 0.005 0.000 2.287 493 V HA -0.264 3.859 4.120 0.005 0.000 0.248 493 V C 2.770 178.873 176.094 0.015 0.000 1.053 493 V CA 1.716 64.019 62.300 0.005 0.000 1.027 493 V CB -0.913 30.919 31.823 0.014 0.000 0.646 493 V HN 0.473 nan 8.190 nan 0.000 0.447 494 R N -0.150 120.363 120.500 0.022 0.000 2.139 494 R HA -0.230 4.113 4.340 0.005 0.000 0.243 494 R C 2.261 178.580 176.300 0.032 0.000 1.145 494 R CA 2.058 58.175 56.100 0.029 0.000 0.976 494 R CB -0.178 30.139 30.300 0.028 0.000 0.866 494 R HN 0.643 nan 8.270 nan 0.000 0.449 495 Q N -0.875 118.940 119.800 0.026 0.000 2.165 495 Q HA -0.020 4.323 4.340 0.005 0.000 0.197 495 Q C 2.131 178.153 176.000 0.036 0.000 0.952 495 Q CA 1.048 56.868 55.803 0.029 0.000 0.848 495 Q CB 0.311 29.061 28.738 0.021 0.000 0.931 495 Q HN 0.149 nan 8.270 nan 0.000 0.470 496 V N 0.824 120.755 119.914 0.028 0.000 2.427 496 V HA -0.212 3.911 4.120 0.005 0.000 0.248 496 V C 2.058 178.191 176.094 0.065 0.000 1.051 496 V CA 1.082 63.401 62.300 0.033 0.000 1.048 496 V CB -0.380 31.444 31.823 0.002 0.000 0.666 496 V HN 0.279 nan 8.190 nan 0.000 0.456 497 L N 0.235 121.490 121.223 0.053 0.000 2.093 497 L HA -0.113 4.230 4.340 0.005 0.000 0.208 497 L C 2.587 179.551 176.870 0.157 0.000 1.085 497 L CA 2.111 57.009 54.840 0.096 0.000 0.755 497 L CB -1.453 40.636 42.059 0.049 0.000 0.904 497 L HN 0.339 nan 8.230 nan 0.000 0.435 498 T N -0.951 113.665 114.554 0.103 0.000 2.759 498 T HA -0.148 4.205 4.350 0.005 0.000 0.269 498 T C 1.696 176.454 174.700 0.098 0.000 1.042 498 T CA 1.300 63.455 62.100 0.092 0.000 1.140 498 T CB -0.509 68.394 68.868 0.059 0.000 0.864 498 T HN 0.542 nan 8.240 nan 0.000 0.455 499 G N -0.061 108.800 108.800 0.102 0.000 2.421 499 G HA2 -0.090 3.873 3.960 0.005 0.000 0.217 499 G HA3 -0.090 3.873 3.960 0.005 0.000 0.217 499 G C 1.295 176.267 174.900 0.120 0.000 1.143 499 G CA 0.039 45.193 45.100 0.091 0.000 0.784 499 G HN 0.492 nan 8.290 nan 0.000 0.541 500 F N 1.501 121.458 119.950 0.013 0.000 2.206 500 F HA 0.116 4.646 4.527 0.005 0.000 0.298 500 F C 2.359 178.178 175.800 0.032 0.000 1.090 500 F CA 0.889 58.894 58.000 0.008 0.000 1.323 500 F CB 0.010 39.004 39.000 -0.009 0.000 1.028 500 F HN 0.074 nan 8.300 nan 0.000 0.492 501 I N -0.099 120.540 120.570 0.115 0.000 2.614 501 I HA -0.211 3.962 4.170 0.005 0.000 0.258 501 I C 1.512 177.684 176.117 0.091 0.000 1.189 501 I CA 0.982 62.328 61.300 0.077 0.000 1.462 501 I CB -0.584 37.515 38.000 0.165 0.000 1.092 501 I HN 0.067 nan 8.210 nan 0.000 0.442 502 D N 0.848 121.281 120.400 0.055 0.000 2.194 502 D HA -0.093 4.550 4.640 0.005 0.000 0.204 502 D C 2.189 178.500 176.300 0.019 0.000 0.964 502 D CA 0.694 54.733 54.000 0.064 0.000 0.846 502 D CB -0.073 40.751 40.800 0.041 0.000 0.962 502 D HN 0.200 nan 8.370 nan 0.000 0.490 503 L N 0.650 121.824 121.223 -0.082 0.000 2.093 503 L HA -0.088 4.254 4.340 0.005 0.000 0.208 503 L C 1.850 178.594 176.870 -0.209 0.000 1.085 503 L CA 1.119 55.870 54.840 -0.148 0.000 0.755 503 L CB -0.551 41.385 42.059 -0.206 0.000 0.904 503 L HN 0.066 nan 8.230 nan 0.000 0.435 504 L N -0.857 120.182 121.223 -0.306 0.000 2.191 504 L HA -0.243 4.100 4.340 0.005 0.000 0.212 504 L C 1.750 178.437 176.870 -0.305 0.000 1.103 504 L CA 1.285 55.916 54.840 -0.347 0.000 0.769 504 L CB -0.546 41.266 42.059 -0.412 0.000 0.908 504 L HN 0.295 nan 8.230 nan 0.000 0.438 505 Y N -0.354 119.892 120.300 -0.091 0.000 2.524 505 Y HA 0.170 4.723 4.550 0.005 0.000 0.266 505 Y C 0.806 176.692 175.900 -0.023 0.000 1.180 505 Y CA -0.445 57.629 58.100 -0.043 0.000 1.244 505 Y CB 0.182 38.624 38.460 -0.031 0.000 1.125 505 Y HN 0.137 nan 8.280 nan 0.000 0.524 506 E N 0.313 120.552 120.200 0.064 0.000 2.301 506 E HA 0.410 4.763 4.350 0.005 0.000 0.275 506 E C -0.957 175.679 176.600 0.059 0.000 1.030 506 E CA -0.448 55.987 56.400 0.058 0.000 0.852 506 E CB 1.856 31.571 29.700 0.025 0.000 1.060 506 E HN -0.176 nan 8.360 nan 0.000 0.401 507 V N 3.116 123.083 119.914 0.088 0.000 2.531 507 V HA 0.144 4.267 4.120 0.005 0.000 0.301 507 V C -0.314 175.870 176.094 0.149 0.000 1.034 507 V CA -0.783 61.580 62.300 0.104 0.000 0.865 507 V CB 1.326 33.206 31.823 0.095 0.000 0.995 507 V HN 0.649 nan 8.190 nan 0.000 0.424 508 H N 0.000 119.081 119.070 0.018 0.000 2.539 508 H HA 0.000 4.559 4.556 0.005 0.000 0.296 508 H CA 0.000 56.053 56.048 0.008 0.000 1.023 508 H CB 0.000 29.765 29.762 0.006 0.000 1.292 508 H HN 0.000 nan 8.280 nan 0.000 0.496