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_D 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 0.000 176.063 176.117 -0.090 0.000 1.063 57 I CA 0.000 61.268 61.300 -0.053 0.000 1.566 57 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 58 K N 5.659 125.996 120.400 -0.104 0.000 2.299 58 K HA 0.450 4.767 4.320 -0.005 0.000 0.268 58 K C -1.890 174.618 176.600 -0.154 0.000 1.075 58 K CA -1.543 54.675 56.287 -0.115 0.000 0.936 58 K CB 1.607 34.060 32.500 -0.078 0.000 1.228 58 K HN 0.272 nan 8.250 nan 0.000 0.454 59 P HA -0.087 nan 4.420 nan 0.000 0.218 59 P C 0.221 177.296 177.300 -0.375 0.000 1.149 59 P CA 1.142 63.980 63.100 -0.437 0.000 0.817 59 P CB 0.130 31.358 31.700 -0.787 0.000 0.785 60 Y N -1.362 118.976 120.300 0.062 0.000 2.607 60 Y HA 0.317 4.864 4.550 -0.005 0.000 0.266 60 Y C 2.150 178.106 175.900 0.094 0.000 1.178 60 Y CA -0.747 57.420 58.100 0.113 0.000 1.226 60 Y CB -0.680 37.958 38.460 0.297 0.000 1.144 60 Y HN -0.145 nan 8.280 nan 0.000 0.528 61 R N 0.654 121.230 120.500 0.125 0.000 2.120 61 R HA -0.156 4.181 4.340 -0.005 0.000 0.234 61 R C 0.812 177.168 176.300 0.092 0.000 1.123 61 R CA 2.111 58.275 56.100 0.106 0.000 0.975 61 R CB 0.056 30.385 30.300 0.048 0.000 0.866 61 R HN 0.252 nan 8.270 nan 0.000 0.446 62 D N -0.443 119.987 120.400 0.049 0.000 2.369 62 D HA -0.052 4.585 4.640 -0.005 0.000 0.231 62 D C 1.891 178.166 176.300 -0.041 0.000 0.967 62 D CA 0.517 54.523 54.000 0.010 0.000 0.905 62 D CB -0.024 40.769 40.800 -0.010 0.000 1.044 62 D HN 0.197 nan 8.370 nan 0.000 0.487 63 R N -0.470 119.965 120.500 -0.108 0.000 2.152 63 R HA -0.081 4.256 4.340 -0.005 0.000 0.232 63 R C -0.176 175.800 176.300 -0.540 0.000 1.117 63 R CA 0.914 56.798 56.100 -0.360 0.000 0.981 63 R CB 0.040 30.030 30.300 -0.518 0.000 0.870 63 R HN -0.068 nan 8.270 nan 0.000 0.451 64 F N 0.120 120.114 119.950 0.073 0.000 2.563 64 F HA 0.467 4.991 4.527 -0.005 0.000 0.316 64 F C -2.084 173.729 175.800 0.021 0.000 1.076 64 F CA -3.436 54.589 58.000 0.042 0.000 0.921 64 F CB 1.360 40.380 39.000 0.034 0.000 1.209 64 F HN -0.151 nan 8.300 nan 0.000 0.462 65 P HA 0.128 nan 4.420 nan 0.000 0.265 65 P C -0.812 176.423 177.300 -0.108 0.000 1.193 65 P CA 0.042 63.132 63.100 -0.016 0.000 0.765 65 P CB 0.558 32.205 31.700 -0.088 0.000 0.823 66 S N 1.814 117.430 115.700 -0.141 0.000 2.508 66 S HA 0.311 4.778 4.470 -0.005 0.000 0.284 66 S C -0.487 173.962 174.600 -0.251 0.000 1.192 66 S CA -0.474 57.674 58.200 -0.087 0.000 1.070 66 S CB 0.059 63.270 63.200 0.019 0.000 1.004 66 S HN 0.408 nan 8.310 nan 0.000 0.493 67 H N 0.968 120.063 119.070 0.041 0.000 2.685 67 H HA 0.511 5.065 4.556 -0.005 0.000 0.307 67 H C 0.428 175.773 175.328 0.029 0.000 1.017 67 H CA -0.432 55.633 56.048 0.028 0.000 1.237 67 H CB 1.018 30.792 29.762 0.019 0.000 1.409 67 H HN 0.690 nan 8.280 nan 0.000 0.488 68 A N 3.677 126.558 122.820 0.101 0.000 2.390 68 A HA 0.284 4.601 4.320 -0.005 0.000 0.232 68 A C 0.687 178.311 177.584 0.067 0.000 1.233 68 A CA 0.013 52.096 52.037 0.076 0.000 0.907 68 A CB 0.240 19.268 19.000 0.046 0.000 0.967 68 A HN 0.557 nan 8.150 nan 0.000 0.512 69 R N -0.781 119.769 120.500 0.083 0.000 2.626 69 R HA 0.443 4.781 4.340 -0.005 0.000 0.274 69 R C -1.280 175.070 176.300 0.083 0.000 1.031 69 R CA -0.775 55.364 56.100 0.065 0.000 0.898 69 R CB 1.509 31.835 30.300 0.044 0.000 1.222 69 R HN 0.229 nan 8.270 nan 0.000 0.455 70 L N 4.516 125.771 121.223 0.054 0.000 2.559 70 L HA 0.089 4.426 4.340 -0.005 0.000 0.274 70 L C -1.508 175.395 176.870 0.056 0.000 1.205 70 L CA -1.131 53.735 54.840 0.043 0.000 0.907 70 L CB 0.108 42.181 42.059 0.022 0.000 1.153 70 L HN 0.314 nan 8.230 nan 0.000 0.490 71 P HA -0.026 nan 4.420 nan 0.000 0.264 71 P C 0.344 177.667 177.300 0.039 0.000 1.193 71 P CA -0.120 63.022 63.100 0.071 0.000 0.763 71 P CB 0.636 32.380 31.700 0.073 0.000 0.810 72 R N 2.283 122.803 120.500 0.034 0.000 2.103 72 R HA -0.115 4.222 4.340 -0.005 0.000 0.242 72 R C 0.554 176.865 176.300 0.018 0.000 1.142 72 R CA 1.634 57.748 56.100 0.022 0.000 0.960 72 R CB -0.161 30.150 30.300 0.019 0.000 0.858 72 R HN 0.678 nan 8.270 nan 0.000 0.439 73 A N -0.564 122.268 122.820 0.020 0.000 2.374 73 A HA 0.591 4.908 4.320 -0.005 0.000 0.317 73 A C -0.444 177.149 177.584 0.015 0.000 1.094 73 A CA -0.266 51.780 52.037 0.015 0.000 0.765 73 A CB 1.516 20.524 19.000 0.014 0.000 1.268 73 A HN 0.329 nan 8.150 nan 0.000 0.438 74 G N 0.935 109.739 108.800 0.007 0.000 2.340 74 G HA2 0.458 4.415 3.960 -0.005 0.000 0.245 74 G HA3 0.458 4.415 3.960 -0.005 0.000 0.245 74 G C 0.063 174.965 174.900 0.003 0.000 1.294 74 G CA -0.315 44.785 45.100 0.000 0.000 0.896 74 G HN 0.703 nan 8.290 nan 0.000 0.522 75 L N 3.138 124.360 121.223 -0.002 0.000 2.436 75 L HA 0.228 4.565 4.340 -0.005 0.000 0.265 75 L C -1.685 175.181 176.870 -0.006 0.000 1.168 75 L CA -1.611 53.231 54.840 0.003 0.000 0.815 75 L CB 0.516 42.579 42.059 0.006 0.000 1.109 75 L HN 0.326 nan 8.230 nan 0.000 0.462 76 P HA 0.164 nan 4.420 nan 0.000 0.268 76 P C 0.173 177.465 177.300 -0.013 0.000 1.205 76 P CA -0.262 62.836 63.100 -0.004 0.000 0.771 76 P CB 0.628 32.329 31.700 0.002 0.000 0.858 77 R N 2.085 122.577 120.500 -0.013 0.000 2.096 77 R HA -0.140 4.197 4.340 -0.005 0.000 0.235 77 R C 2.066 178.354 176.300 -0.019 0.000 1.127 77 R CA 1.722 57.812 56.100 -0.018 0.000 0.968 77 R CB -0.830 29.463 30.300 -0.012 0.000 0.861 77 R HN 0.549 nan 8.270 nan 0.000 0.440 78 A N 1.275 124.088 122.820 -0.011 0.000 1.940 78 A HA -0.228 4.089 4.320 -0.005 0.000 0.219 78 A C 1.897 179.473 177.584 -0.014 0.000 1.176 78 A CA 1.545 53.577 52.037 -0.009 0.000 0.631 78 A CB -0.314 18.685 19.000 -0.002 0.000 0.814 78 A HN 0.342 nan 8.150 nan 0.000 0.446 79 E N -0.494 119.699 120.200 -0.013 0.000 2.046 79 E HA -0.080 4.267 4.350 -0.005 0.000 0.190 79 E C 1.964 178.539 176.600 -0.041 0.000 0.982 79 E CA 0.983 57.375 56.400 -0.013 0.000 0.800 79 E CB -0.260 29.442 29.700 0.002 0.000 0.756 79 E HN 0.671 nan 8.360 nan 0.000 0.449 80 I N 1.402 121.941 120.570 -0.052 0.000 2.151 80 I HA -0.325 3.842 4.170 -0.005 0.000 0.243 80 I C 2.425 178.481 176.117 -0.102 0.000 1.080 80 I CA 1.149 62.397 61.300 -0.087 0.000 1.339 80 I CB -0.302 37.648 38.000 -0.083 0.000 1.039 80 I HN 0.149 nan 8.210 nan 0.000 0.409 81 L N 0.412 121.592 121.223 -0.072 0.000 2.042 81 L HA -0.225 4.112 4.340 -0.005 0.000 0.210 81 L C 2.872 179.697 176.870 -0.076 0.000 1.076 81 L CA 1.433 56.233 54.840 -0.068 0.000 0.749 81 L CB -0.781 41.254 42.059 -0.041 0.000 0.893 81 L HN 0.268 nan 8.230 nan 0.000 0.432 82 A N -0.269 122.514 122.820 -0.061 0.000 1.902 82 A HA -0.258 4.060 4.320 -0.005 0.000 0.217 82 A C 2.226 179.755 177.584 -0.090 0.000 1.181 82 A CA 1.807 53.816 52.037 -0.046 0.000 0.623 82 A CB -0.487 18.506 19.000 -0.012 0.000 0.818 82 A HN 0.454 nan 8.150 nan 0.000 0.443 83 E N -0.258 119.839 120.200 -0.172 0.000 2.058 83 E HA -0.183 4.164 4.350 -0.005 0.000 0.194 83 E C 1.828 178.151 176.600 -0.461 0.000 0.997 83 E CA 1.488 57.631 56.400 -0.427 0.000 0.801 83 E CB -0.213 29.192 29.700 -0.491 0.000 0.746 83 E HN 0.680 nan 8.360 nan 0.000 0.450 84 I N 0.421 120.815 120.570 -0.293 0.000 2.353 84 I HA -0.208 3.959 4.170 -0.005 0.000 0.248 84 I C 2.452 178.479 176.117 -0.151 0.000 1.119 84 I CA 0.824 61.985 61.300 -0.231 0.000 1.417 84 I CB -0.234 37.672 38.000 -0.158 0.000 1.078 84 I HN 0.172 nan 8.210 nan 0.000 0.421 85 A N 0.761 123.519 122.820 -0.103 0.000 1.933 85 A HA -0.135 4.182 4.320 -0.005 0.000 0.218 85 A C 2.537 180.102 177.584 -0.032 0.000 1.175 85 A CA 1.711 53.718 52.037 -0.050 0.000 0.628 85 A CB -0.710 18.271 19.000 -0.032 0.000 0.814 85 A HN 0.420 nan 8.150 nan 0.000 0.444 86 A N -0.323 122.476 122.820 -0.035 0.000 1.877 86 A HA -0.147 4.170 4.320 -0.005 0.000 0.216 86 A C 2.225 179.825 177.584 0.026 0.000 1.186 86 A CA 1.869 53.926 52.037 0.034 0.000 0.620 86 A CB -0.567 18.521 19.000 0.147 0.000 0.822 86 A HN 0.520 nan 8.150 nan 0.000 0.443 87 M N -0.381 119.167 119.600 -0.086 0.000 2.279 87 M HA -0.088 4.389 4.480 -0.005 0.000 0.264 87 M C 2.188 178.502 176.300 0.024 0.000 1.062 87 M CA 1.202 56.438 55.300 -0.107 0.000 1.099 87 M CB -0.454 31.942 32.600 -0.341 0.000 1.394 87 M HN 0.519 nan 8.290 nan 0.000 0.426 88 G N 0.020 108.824 108.800 0.007 0.000 2.402 88 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.216 88 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.216 88 G C 1.604 176.532 174.900 0.045 0.000 1.162 88 G CA 0.853 45.983 45.100 0.050 0.000 0.777 88 G HN 0.542 nan 8.290 nan 0.000 0.539 89 A N 0.671 123.506 122.820 0.025 0.000 2.066 89 A HA 0.453 4.770 4.320 -0.005 0.000 0.218 89 A C 2.625 180.215 177.584 0.010 0.000 1.157 89 A CA 1.848 53.887 52.037 0.003 0.000 0.670 89 A CB -0.357 18.648 19.000 0.007 0.000 0.804 89 A HN 0.641 nan 8.150 nan 0.000 0.453 90 A N -0.151 122.706 122.820 0.062 0.000 1.935 90 A HA 0.019 4.336 4.320 -0.005 0.000 0.214 90 A C 1.806 179.431 177.584 0.068 0.000 1.178 90 A CA 1.315 53.406 52.037 0.090 0.000 0.640 90 A CB -0.178 18.946 19.000 0.208 0.000 0.825 90 A HN 0.559 nan 8.150 nan 0.000 0.447 91 E N 0.031 120.288 120.200 0.095 0.000 2.364 91 E HA -0.027 4.320 4.350 -0.005 0.000 0.196 91 E C 1.944 178.555 176.600 0.017 0.000 0.990 91 E CA 0.705 57.171 56.400 0.111 0.000 0.886 91 E CB 0.133 29.959 29.700 0.210 0.000 0.866 91 E HN 0.684 nan 8.360 nan 0.000 0.493 92 S N 0.967 116.605 115.700 -0.104 0.000 2.461 92 S HA 0.040 4.507 4.470 -0.005 0.000 0.228 92 S C -1.061 172.998 174.600 -0.901 0.000 1.005 92 S CA 0.070 57.917 58.200 -0.589 0.000 0.942 92 S CB -0.875 62.139 63.200 -0.310 0.000 0.776 92 S HN 0.052 nan 8.310 nan 0.000 0.514 93 P HA 0.102 nan 4.420 nan 0.000 0.217 93 P C 1.781 178.913 177.300 -0.280 0.000 1.150 93 P CA 1.543 64.438 63.100 -0.342 0.000 0.832 93 P CB -0.257 31.338 31.700 -0.176 0.000 0.787 94 A N 0.566 123.261 122.820 -0.210 0.000 1.873 94 A HA -0.190 4.127 4.320 -0.005 0.000 0.218 94 A C 2.194 179.798 177.584 0.033 0.000 1.193 94 A CA 2.022 54.035 52.037 -0.040 0.000 0.629 94 A CB -1.990 17.019 19.000 0.015 0.000 0.826 94 A HN 0.404 nan 8.150 nan 0.000 0.447 95 W N -0.441 120.875 121.300 0.027 0.000 2.523 95 W HA 0.073 4.730 4.660 -0.006 0.000 0.278 95 W C 1.941 178.427 176.519 -0.054 0.000 1.236 95 W CA 0.613 57.952 57.345 -0.010 0.000 1.306 95 W CB -0.626 28.826 29.460 -0.013 0.000 1.101 95 W HN 0.385 nan 8.180 nan 0.000 0.577 96 R N 1.322 121.532 120.500 -0.484 0.000 2.075 96 R HA -0.131 4.206 4.340 -0.005 0.000 0.232 96 R C 1.362 177.539 176.300 -0.204 0.000 1.126 96 R CA 2.109 57.966 56.100 -0.406 0.000 0.963 96 R CB -0.491 29.347 30.300 -0.770 0.000 0.858 96 R HN -0.138 nan 8.270 nan 0.000 0.435 97 D N -0.919 119.347 120.400 -0.223 0.000 2.363 97 D HA 0.073 4.710 4.640 -0.005 0.000 0.226 97 D C 0.789 176.868 176.300 -0.368 0.000 1.020 97 D CA 1.204 55.065 54.000 -0.231 0.000 0.892 97 D CB 0.643 41.346 40.800 -0.161 0.000 0.900 97 D HN 0.597 nan 8.370 nan 0.000 0.531 98 G N 0.145 108.769 108.800 -0.294 0.000 2.138 98 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.193 98 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.193 98 G C 0.581 175.317 174.900 -0.274 0.000 0.998 98 G CA -0.182 44.740 45.100 -0.298 0.000 0.668 98 G HN 0.375 nan 8.290 nan 0.000 0.516 99 Y N 0.590 120.762 120.300 -0.214 0.000 2.546 99 Y HA 0.504 5.051 4.550 -0.004 0.000 0.287 99 Y C 1.977 177.944 175.900 0.111 0.000 1.158 99 Y CA 0.769 58.650 58.100 -0.365 0.000 1.307 99 Y CB 0.529 38.705 38.460 -0.474 0.000 1.036 99 Y HN 0.565 nan 8.280 nan 0.000 0.532 100 A N 0.138 123.149 122.820 0.318 0.000 2.292 100 A HA 0.455 4.772 4.320 -0.005 0.000 0.319 100 A C -0.030 177.804 177.584 0.416 0.000 1.206 100 A CA -0.574 51.663 52.037 0.332 0.000 0.835 100 A CB 0.551 19.701 19.000 0.250 0.000 1.164 100 A HN 0.079 nan 8.150 nan 0.000 0.505 101 S N 2.742 118.661 115.700 0.365 0.000 2.474 101 S HA 0.506 4.973 4.470 -0.005 0.000 0.276 101 S C 1.152 175.877 174.600 0.207 0.000 1.227 101 S CA 0.763 59.152 58.200 0.315 0.000 1.050 101 S CB -0.538 62.842 63.200 0.301 0.000 0.939 101 S HN 2.556 nan 8.310 nan 0.000 0.490 102 G N 4.816 113.685 108.800 0.115 0.000 2.583 102 G HA2 -0.016 3.941 3.960 -0.005 0.000 0.292 102 G HA3 -0.016 3.941 3.960 -0.005 0.000 0.292 102 G C 0.805 175.501 174.900 -0.340 0.000 1.203 102 G CA 1.201 46.170 45.100 -0.218 0.000 0.987 102 G HN 2.280 nan 8.290 nan 0.000 0.554 103 A N -3.325 119.348 122.820 -0.246 0.000 1.346 103 A HA -0.153 4.164 4.320 -0.005 0.000 0.342 103 A C 1.430 178.855 177.584 -0.265 0.000 1.689 103 A CA 3.508 55.452 52.037 -0.154 0.000 1.090 103 A CB -1.793 17.184 19.000 -0.039 0.000 1.472 103 A HN 2.318 nan 8.150 nan 0.000 0.721 104 V N -0.390 119.339 119.914 -0.308 0.000 2.394 104 V HA 0.537 4.654 4.120 -0.005 0.000 0.282 104 V C 0.628 176.561 176.094 -0.269 0.000 1.031 104 V CA 0.360 62.481 62.300 -0.298 0.000 0.881 104 V CB 1.230 32.820 31.823 -0.388 0.000 0.982 104 V HN 0.568 nan 8.190 nan 0.000 0.451 105 Y N 1.839 122.112 120.300 -0.046 0.000 2.524 105 Y HA 0.093 4.639 4.550 -0.005 0.000 0.270 105 Y C 2.044 178.067 175.900 0.205 0.000 1.094 105 Y CA 0.863 58.980 58.100 0.028 0.000 1.276 105 Y CB 0.307 38.693 38.460 -0.122 0.000 1.130 105 Y HN 0.750 nan 8.280 nan 0.000 0.536 106 H N -1.633 117.561 119.070 0.207 0.000 2.311 106 H HA 0.253 4.806 4.556 -0.006 0.000 0.289 106 H C 2.025 177.355 175.328 0.003 0.000 1.022 106 H CA 1.549 57.593 56.048 -0.006 0.000 1.416 106 H CB 0.681 30.326 29.762 -0.194 0.000 1.480 106 H HN 0.240 nan 8.280 nan 0.000 0.609 107 G N 1.091 110.083 108.800 0.320 0.000 2.284 107 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.247 107 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.247 107 G C 0.237 175.359 174.900 0.369 0.000 1.012 107 G CA 0.680 45.989 45.100 0.348 0.000 0.618 107 G HN 0.625 nan 8.290 nan 0.000 0.521 108 D N 1.524 122.165 120.400 0.402 0.000 2.434 108 D HA 0.370 5.007 4.640 -0.005 0.000 0.252 108 D C 1.789 178.205 176.300 0.194 0.000 1.185 108 D CA 0.689 54.854 54.000 0.276 0.000 0.886 108 D CB 0.416 41.420 40.800 0.340 0.000 1.148 108 D HN 0.668 nan 8.370 nan 0.000 0.483 109 E N 2.082 122.325 120.200 0.071 0.000 2.333 109 E HA -0.247 4.100 4.350 -0.005 0.000 0.198 109 E C 0.807 177.345 176.600 -0.104 0.000 1.007 109 E CA 1.250 57.630 56.400 -0.032 0.000 0.845 109 E CB -0.211 29.401 29.700 -0.147 0.000 0.766 109 E HN 0.685 nan 8.360 nan 0.000 0.507 110 H N -0.983 118.147 119.070 0.099 0.000 2.431 110 H HA 0.033 4.588 4.556 -0.002 0.000 0.295 110 H C 1.800 177.185 175.328 0.095 0.000 1.038 110 H CA 1.255 57.349 56.048 0.076 0.000 1.360 110 H CB 0.014 29.802 29.762 0.044 0.000 1.433 110 H HN 0.307 nan 8.280 nan 0.000 0.536 111 H N 0.301 119.417 119.070 0.076 0.000 2.457 111 H HA -0.035 4.518 4.556 -0.006 0.000 0.294 111 H C 1.760 177.111 175.328 0.037 0.000 1.064 111 H CA 1.366 57.396 56.048 -0.030 0.000 1.330 111 H CB -0.052 29.421 29.762 -0.483 0.000 1.395 111 H HN 0.291 nan 8.280 nan 0.000 0.541 112 I N -0.108 120.486 120.570 0.040 0.000 2.333 112 I HA -0.084 4.083 4.170 -0.005 0.000 0.246 112 I C 2.649 178.753 176.117 -0.021 0.000 1.106 112 I CA 0.781 62.071 61.300 -0.016 0.000 1.411 112 I CB -0.363 37.677 38.000 0.066 0.000 1.082 112 I HN 0.403 nan 8.210 nan 0.000 0.420 113 A N 0.768 123.613 122.820 0.041 0.000 1.972 113 A HA -0.258 4.060 4.320 -0.005 0.000 0.219 113 A C 2.187 179.820 177.584 0.082 0.000 1.169 113 A CA 1.467 53.538 52.037 0.056 0.000 0.635 113 A CB -0.854 18.197 19.000 0.084 0.000 0.810 113 A HN 0.493 nan 8.150 nan 0.000 0.446 114 F N 0.512 120.422 119.950 -0.065 0.000 2.084 114 F HA -0.050 4.477 4.527 -0.000 0.000 0.296 114 F C 1.792 177.527 175.800 -0.109 0.000 1.111 114 F CA 1.526 59.475 58.000 -0.085 0.000 1.224 114 F CB -0.470 38.457 39.000 -0.122 0.000 0.991 114 F HN 0.115 nan 8.300 nan 0.000 0.471 115 L N 0.445 121.365 121.223 -0.504 0.000 2.201 115 L HA -0.208 4.129 4.340 -0.005 0.000 0.212 115 L C 1.952 178.654 176.870 -0.280 0.000 1.105 115 L CA 0.940 55.445 54.840 -0.558 0.000 0.775 115 L CB -0.846 40.971 42.059 -0.403 0.000 0.913 115 L HN 0.205 nan 8.230 nan 0.000 0.440 116 N N -0.100 118.503 118.700 -0.162 0.000 2.244 116 N HA -0.185 4.552 4.740 -0.005 0.000 0.183 116 N C 1.784 177.285 175.510 -0.014 0.000 1.016 116 N CA 0.848 53.864 53.050 -0.056 0.000 0.866 116 N CB -0.073 38.392 38.487 -0.038 0.000 0.980 116 N HN 0.264 nan 8.380 nan 0.000 0.430 117 E N 0.852 121.011 120.200 -0.067 0.000 2.072 117 E HA -0.035 4.312 4.350 -0.005 0.000 0.191 117 E C 1.800 178.353 176.600 -0.078 0.000 0.985 117 E CA 0.566 56.942 56.400 -0.039 0.000 0.801 117 E CB -0.222 29.473 29.700 -0.007 0.000 0.750 117 E HN 0.027 nan 8.360 nan 0.000 0.452 118 V N 0.547 120.337 119.914 -0.208 0.000 2.287 118 V HA -0.285 3.832 4.120 -0.005 0.000 0.248 118 V C 2.195 178.229 176.094 -0.099 0.000 1.053 118 V CA 2.214 64.392 62.300 -0.202 0.000 1.027 118 V CB -0.849 30.756 31.823 -0.363 0.000 0.646 118 V HN 0.402 nan 8.190 nan 0.000 0.447 119 Y N 1.358 121.566 120.300 -0.153 0.000 2.128 119 Y HA -0.249 4.297 4.550 -0.005 0.000 0.284 119 Y C 2.414 178.274 175.900 -0.066 0.000 1.154 119 Y CA 1.762 59.801 58.100 -0.100 0.000 1.149 119 Y CB -0.544 37.859 38.460 -0.095 0.000 0.976 119 Y HN 0.149 nan 8.280 nan 0.000 0.505 120 A N 0.226 123.079 122.820 0.055 0.000 1.940 120 A HA -0.177 4.140 4.320 -0.005 0.000 0.219 120 A C 2.167 179.708 177.584 -0.073 0.000 1.176 120 A CA 1.940 53.986 52.037 0.015 0.000 0.631 120 A CB -1.134 17.902 19.000 0.061 0.000 0.814 120 A HN 0.571 nan 8.150 nan 0.000 0.446 121 L N -1.274 119.911 121.223 -0.063 0.000 2.395 121 L HA -0.040 4.297 4.340 -0.005 0.000 0.218 121 L C 1.842 178.681 176.870 -0.052 0.000 1.130 121 L CA 0.609 55.431 54.840 -0.031 0.000 0.826 121 L CB -0.071 41.992 42.059 0.007 0.000 0.941 121 L HN 0.368 nan 8.230 nan 0.000 0.451 122 Q N -1.111 118.594 119.800 -0.159 0.000 2.139 122 Q HA 0.099 4.436 4.340 -0.005 0.000 0.219 122 Q C 1.959 177.726 176.000 -0.389 0.000 0.805 122 Q CA 0.441 56.132 55.803 -0.186 0.000 1.024 122 Q CB 0.978 29.642 28.738 -0.122 0.000 1.163 122 Q HN 0.486 nan 8.270 nan 0.000 0.485 123 S N 0.535 115.939 115.700 -0.494 0.000 2.392 123 S HA -0.210 4.258 4.470 -0.005 0.000 0.232 123 S C 1.629 175.995 174.600 -0.390 0.000 1.041 123 S CA 1.104 58.905 58.200 -0.666 0.000 1.026 123 S CB -0.027 62.934 63.200 -0.400 0.000 0.845 123 S HN 0.216 nan 8.310 nan 0.000 0.465 124 Q N 1.316 120.956 119.800 -0.266 0.000 2.432 124 Q HA 0.268 4.605 4.340 -0.005 0.000 0.205 124 Q C 0.962 176.548 176.000 -0.691 0.000 0.945 124 Q CA 0.271 55.937 55.803 -0.229 0.000 0.924 124 Q CB -0.481 28.297 28.738 0.066 0.000 1.016 124 Q HN 0.623 nan 8.270 nan 0.000 0.503 125 S N 2.373 117.539 115.700 -0.891 0.000 2.546 125 S HA 0.040 4.507 4.470 -0.005 0.000 0.290 125 S C -0.026 173.971 174.600 -1.004 0.000 1.290 125 S CA -0.260 57.081 58.200 -1.432 0.000 1.069 125 S CB 0.118 62.893 63.200 -0.709 0.000 0.846 125 S HN 0.227 nan 8.310 nan 0.000 0.495 126 N N 4.995 123.009 118.700 -1.144 0.000 2.549 126 N HA 0.423 5.160 4.740 -0.005 0.000 0.281 126 N C -2.680 172.738 175.510 -0.154 0.000 1.084 126 N CA -2.098 50.688 53.050 -0.440 0.000 0.862 126 N CB 1.941 40.280 38.487 -0.246 0.000 1.333 126 N HN 0.234 nan 8.380 nan 0.000 0.523 127 P HA 0.062 nan 4.420 nan 0.000 0.247 127 P C 1.331 178.601 177.300 -0.049 0.000 1.225 127 P CA 0.158 63.251 63.100 -0.011 0.000 0.768 127 P CB 0.344 32.033 31.700 -0.017 0.000 1.020 128 L N -0.686 120.437 121.223 -0.166 0.000 2.291 128 L HA -0.056 4.281 4.340 -0.005 0.000 0.214 128 L C 0.297 176.911 176.870 -0.426 0.000 1.120 128 L CA 1.092 55.708 54.840 -0.374 0.000 0.799 128 L CB -0.157 41.602 42.059 -0.501 0.000 0.925 128 L HN 0.154 nan 8.230 nan 0.000 0.446 129 H N -0.394 118.754 119.070 0.130 0.000 2.539 129 H HA 0.251 4.804 4.556 -0.005 0.000 0.247 129 H C -1.885 173.557 175.328 0.190 0.000 1.363 129 H CA -2.122 54.028 56.048 0.170 0.000 1.371 129 H CB 0.728 30.654 29.762 0.272 0.000 1.438 129 H HN 0.146 nan 8.280 nan 0.000 0.523 130 P HA -0.093 nan 4.420 nan 0.000 0.233 130 P C 1.232 178.583 177.300 0.085 0.000 1.167 130 P CA 0.790 63.972 63.100 0.138 0.000 0.770 130 P CB 0.413 32.175 31.700 0.104 0.000 0.837 131 D N -0.938 119.505 120.400 0.072 0.000 2.305 131 D HA -0.038 4.599 4.640 -0.005 0.000 0.206 131 D C 1.712 177.947 176.300 -0.109 0.000 0.974 131 D CA 0.535 54.529 54.000 -0.011 0.000 0.871 131 D CB -0.790 40.008 40.800 -0.005 0.000 0.947 131 D HN 0.200 nan 8.370 nan 0.000 0.516 132 L N -1.217 119.907 121.223 -0.164 0.000 2.202 132 L HA 0.119 4.456 4.340 -0.005 0.000 0.205 132 L C 0.711 177.168 176.870 -0.688 0.000 1.083 132 L CA 0.392 54.899 54.840 -0.555 0.000 0.790 132 L CB 0.153 41.627 42.059 -0.975 0.000 0.942 132 L HN 0.039 nan 8.230 nan 0.000 0.452 133 W N 0.939 122.222 121.300 -0.028 0.000 2.148 133 W HA 0.292 4.949 4.660 -0.006 0.000 0.288 133 W C -1.884 174.564 176.519 -0.119 0.000 0.920 133 W CA -1.321 55.980 57.345 -0.072 0.000 1.904 133 W CB 0.112 29.538 29.460 -0.056 0.000 2.083 133 W HN -0.018 nan 8.180 nan 0.000 0.398 134 P HA -0.168 nan 4.420 nan 0.000 0.230 134 P C 1.674 178.854 177.300 -0.200 0.000 1.158 134 P CA 1.406 64.461 63.100 -0.074 0.000 0.769 134 P CB 0.120 31.769 31.700 -0.086 0.000 0.807 135 S N -0.810 114.740 115.700 -0.250 0.000 2.368 135 S HA -0.115 4.352 4.470 -0.005 0.000 0.224 135 S C 1.993 175.938 174.600 -1.090 0.000 1.029 135 S CA 1.718 59.548 58.200 -0.617 0.000 0.988 135 S CB -1.861 61.083 63.200 -0.426 0.000 0.838 135 S HN 0.087 nan 8.310 nan 0.000 0.462 136 T N 2.588 116.836 114.554 -0.511 0.000 2.812 136 T HA 0.189 4.536 4.350 -0.005 0.000 0.264 136 T C 2.216 176.783 174.700 -0.223 0.000 1.042 136 T CA 1.210 63.124 62.100 -0.308 0.000 1.140 136 T CB -0.779 68.060 68.868 -0.048 0.000 0.870 136 T HN 0.606 nan 8.240 nan 0.000 0.445 137 A N 1.644 124.371 122.820 -0.156 0.000 2.024 137 A HA -0.131 4.186 4.320 -0.005 0.000 0.220 137 A C 2.221 179.732 177.584 -0.122 0.000 1.164 137 A CA 1.681 53.669 52.037 -0.082 0.000 0.643 137 A CB -0.481 18.496 19.000 -0.039 0.000 0.806 137 A HN 0.426 nan 8.150 nan 0.000 0.451 138 K N -0.728 119.503 120.400 -0.282 0.000 2.007 138 K HA -0.096 4.221 4.320 -0.005 0.000 0.206 138 K C 1.786 178.277 176.600 -0.183 0.000 1.047 138 K CA 1.421 57.551 56.287 -0.262 0.000 0.937 138 K CB -0.393 31.862 32.500 -0.408 0.000 0.718 138 K HN 0.510 nan 8.250 nan 0.000 0.438 139 F N 1.662 121.399 119.950 -0.354 0.000 2.063 139 F HA -0.260 4.264 4.527 -0.005 0.000 0.298 139 F C 2.459 178.242 175.800 -0.029 0.000 1.109 139 F CA 1.340 59.053 58.000 -0.478 0.000 1.212 139 F CB -0.286 38.421 39.000 -0.488 0.000 0.973 139 F HN 0.224 nan 8.300 nan 0.000 0.480 140 E N 0.407 120.714 120.200 0.177 0.000 2.085 140 E HA -0.244 4.103 4.350 -0.005 0.000 0.194 140 E C 2.358 179.057 176.600 0.166 0.000 0.994 140 E CA 1.019 57.519 56.400 0.166 0.000 0.801 140 E CB -0.322 29.443 29.700 0.109 0.000 0.743 140 E HN 0.414 nan 8.360 nan 0.000 0.453 141 A N 1.074 123.969 122.820 0.124 0.000 1.933 141 A HA -0.236 4.081 4.320 -0.005 0.000 0.218 141 A C 1.862 179.552 177.584 0.175 0.000 1.175 141 A CA 1.530 53.641 52.037 0.123 0.000 0.628 141 A CB -0.293 18.754 19.000 0.078 0.000 0.814 141 A HN 0.177 nan 8.150 nan 0.000 0.444 142 E N -0.789 119.563 120.200 0.254 0.000 2.190 142 E HA -0.011 4.336 4.350 -0.005 0.000 0.191 142 E C 1.916 178.732 176.600 0.360 0.000 0.978 142 E CA 0.670 57.274 56.400 0.340 0.000 0.839 142 E CB -0.036 29.979 29.700 0.525 0.000 0.787 142 E HN 0.359 nan 8.360 nan 0.000 0.473 143 V N 0.924 121.081 119.914 0.405 0.000 2.295 143 V HA -0.234 3.883 4.120 -0.005 0.000 0.246 143 V C 2.275 178.519 176.094 0.250 0.000 1.049 143 V CA 1.326 63.829 62.300 0.338 0.000 1.024 143 V CB -0.269 31.749 31.823 0.324 0.000 0.648 143 V HN 0.144 nan 8.190 nan 0.000 0.447 144 V N 0.109 120.149 119.914 0.210 0.000 2.407 144 V HA -0.249 3.868 4.120 -0.005 0.000 0.248 144 V C 2.574 178.752 176.094 0.139 0.000 1.055 144 V CA 2.050 64.447 62.300 0.162 0.000 1.049 144 V CB -0.920 30.990 31.823 0.144 0.000 0.662 144 V HN 0.572 nan 8.190 nan 0.000 0.455 145 A N -0.962 121.947 122.820 0.148 0.000 1.898 145 A HA -0.093 4.224 4.320 -0.005 0.000 0.214 145 A C 2.209 179.874 177.584 0.135 0.000 1.183 145 A CA 1.538 53.647 52.037 0.119 0.000 0.622 145 A CB -0.374 18.694 19.000 0.114 0.000 0.824 145 A HN 0.444 nan 8.150 nan 0.000 0.444 146 M N -0.504 119.197 119.600 0.169 0.000 2.159 146 M HA -0.120 4.358 4.480 -0.005 0.000 0.263 146 M C 2.093 178.489 176.300 0.159 0.000 1.063 146 M CA 1.843 57.254 55.300 0.186 0.000 1.110 146 M CB -0.519 32.204 32.600 0.205 0.000 1.374 146 M HN 0.425 nan 8.290 nan 0.000 0.411 147 T N 0.565 115.200 114.554 0.135 0.000 2.857 147 T HA -0.010 4.337 4.350 -0.005 0.000 0.266 147 T C 1.915 176.613 174.700 -0.003 0.000 1.048 147 T CA 1.315 63.439 62.100 0.041 0.000 1.139 147 T CB -0.254 68.692 68.868 0.130 0.000 0.874 147 T HN 0.470 nan 8.240 nan 0.000 0.455 148 A N 1.537 124.385 122.820 0.047 0.000 1.865 148 A HA -0.206 4.111 4.320 -0.005 0.000 0.217 148 A C 2.023 179.604 177.584 -0.005 0.000 1.191 148 A CA 2.370 54.411 52.037 0.007 0.000 0.623 148 A CB -1.106 17.885 19.000 -0.015 0.000 0.826 148 A HN 0.663 nan 8.150 nan 0.000 0.444 149 H N -0.694 118.346 119.070 -0.050 0.000 2.319 149 H HA -0.154 4.398 4.556 -0.005 0.000 0.299 149 H C 1.963 177.237 175.328 -0.091 0.000 1.092 149 H CA 2.317 58.333 56.048 -0.054 0.000 1.302 149 H CB -0.365 29.390 29.762 -0.013 0.000 1.373 149 H HN 0.411 nan 8.280 nan 0.000 0.497 150 M N -0.220 119.227 119.600 -0.254 0.000 2.144 150 M HA -0.131 4.346 4.480 -0.005 0.000 0.260 150 M C 0.612 176.645 176.300 -0.444 0.000 1.067 150 M CA 1.622 56.670 55.300 -0.420 0.000 1.095 150 M CB 0.070 32.448 32.600 -0.370 0.000 1.365 150 M HN 0.331 nan 8.290 nan 0.000 0.406 151 L N 0.325 121.371 121.223 -0.295 0.000 3.036 151 L HA 0.304 4.641 4.340 -0.005 0.000 0.237 151 L C 0.767 177.541 176.870 -0.160 0.000 1.319 151 L CA -0.107 54.571 54.840 -0.270 0.000 1.112 151 L CB -0.362 41.610 42.059 -0.145 0.000 1.480 151 L HN 0.568 nan 8.230 nan 0.000 0.506 152 G N 0.110 108.774 108.800 -0.226 0.000 2.272 152 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.280 152 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.280 152 G C 0.878 175.742 174.900 -0.060 0.000 1.067 152 G CA 0.237 45.248 45.100 -0.149 0.000 0.902 152 G HN 0.597 nan 8.290 nan 0.000 0.500 153 G N -0.645 108.097 108.800 -0.097 0.000 2.572 153 G HA2 0.150 4.107 3.960 -0.005 0.000 0.216 153 G HA3 0.150 4.107 3.960 -0.005 0.000 0.216 153 G C 1.084 175.915 174.900 -0.116 0.000 1.133 153 G CA 1.443 46.435 45.100 -0.180 0.000 0.791 153 G HN 0.550 nan 8.290 nan 0.000 0.538 154 D N 1.158 121.538 120.400 -0.033 0.000 2.162 154 D HA 0.111 4.748 4.640 -0.005 0.000 0.205 154 D C 2.475 178.759 176.300 -0.026 0.000 0.964 154 D CA 0.875 54.872 54.000 -0.005 0.000 0.847 154 D CB -0.232 40.604 40.800 0.060 0.000 0.988 154 D HN 0.237 nan 8.370 nan 0.000 0.480 155 A N 0.247 123.049 122.820 -0.031 0.000 2.276 155 A HA 0.258 4.575 4.320 -0.005 0.000 0.205 155 A C 1.738 179.309 177.584 -0.023 0.000 1.234 155 A CA 1.195 53.217 52.037 -0.026 0.000 0.797 155 A CB -0.578 18.402 19.000 -0.033 0.000 0.769 155 A HN 0.247 nan 8.150 nan 0.000 0.491 156 A N -2.750 120.043 122.820 -0.046 0.000 2.469 156 A HA 0.498 4.815 4.320 -0.005 0.000 0.245 156 A C 1.509 179.060 177.584 -0.056 0.000 1.221 156 A CA 0.928 52.934 52.037 -0.052 0.000 0.946 156 A CB -0.071 18.858 19.000 -0.119 0.000 1.049 156 A HN 1.706 nan 8.150 nan 0.000 0.529 157 G N -1.788 106.984 108.800 -0.047 0.000 2.195 157 G HA2 0.201 4.158 3.960 -0.005 0.000 0.224 157 G HA3 0.201 4.158 3.960 -0.005 0.000 0.224 157 G C 1.454 176.328 174.900 -0.044 0.000 0.990 157 G CA 0.656 45.734 45.100 -0.037 0.000 0.639 157 G HN 2.068 nan 8.290 nan 0.000 0.514 158 G N -0.912 107.848 108.800 -0.066 0.000 2.137 158 G HA2 -0.008 3.949 3.960 -0.005 0.000 0.237 158 G HA3 -0.008 3.949 3.960 -0.005 0.000 0.237 158 G C 1.042 175.899 174.900 -0.071 0.000 1.002 158 G CA 1.711 46.773 45.100 -0.063 0.000 0.702 158 G HN 2.070 nan 8.290 nan 0.000 0.515 159 T N -2.196 112.302 114.554 -0.094 0.000 3.107 159 T HA 0.457 4.804 4.350 -0.005 0.000 0.249 159 T C 1.047 175.668 174.700 -0.133 0.000 1.096 159 T CA 0.347 62.392 62.100 -0.092 0.000 1.012 159 T CB 1.000 69.821 68.868 -0.078 0.000 0.977 159 T HN 0.536 nan 8.240 nan 0.000 0.527 160 V N 3.301 123.091 119.914 -0.207 0.000 2.529 160 V HA 0.307 4.424 4.120 -0.005 0.000 0.292 160 V C 0.842 176.843 176.094 -0.155 0.000 1.028 160 V CA -0.663 61.453 62.300 -0.307 0.000 1.074 160 V CB -0.798 30.678 31.823 -0.579 0.000 0.958 160 V HN 0.872 nan 8.190 nan 0.000 0.481 161 C N 3.206 122.456 119.300 -0.084 0.000 3.241 161 C HA 1.076 5.533 4.460 -0.005 0.000 0.312 161 C C 0.186 175.236 174.990 0.100 0.000 1.350 161 C CA -0.065 58.961 59.018 0.014 0.000 1.415 161 C CB 1.167 28.918 27.740 0.019 0.000 1.770 161 C HN 1.125 nan 8.230 nan 0.000 0.466 162 G N 0.088 108.971 108.800 0.138 0.000 2.650 162 G HA2 0.913 4.870 3.960 -0.005 0.000 0.310 162 G HA3 0.913 4.870 3.960 -0.005 0.000 0.310 162 G C -0.944 174.076 174.900 0.202 0.000 1.270 162 G CA 0.247 45.465 45.100 0.196 0.000 0.810 162 G HN 1.842 nan 8.290 nan 0.000 0.493 163 T N -3.014 111.658 114.554 0.196 0.000 2.864 163 T HA 0.650 4.997 4.350 -0.005 0.000 0.299 163 T C -1.012 173.771 174.700 0.139 0.000 1.166 163 T CA -0.613 61.598 62.100 0.185 0.000 1.007 163 T CB 1.600 70.608 68.868 0.233 0.000 1.219 163 T HN 0.821 nan 8.240 nan 0.000 0.506 164 V N 2.929 122.918 119.914 0.123 0.000 2.498 164 V HA 0.592 4.709 4.120 -0.005 0.000 0.279 164 V C 1.142 177.275 176.094 0.066 0.000 1.048 164 V CA -0.027 62.329 62.300 0.093 0.000 0.967 164 V CB 0.831 32.714 31.823 0.101 0.000 0.988 164 V HN 1.286 nan 8.190 nan 0.000 0.473 165 T N 0.763 115.331 114.554 0.023 0.000 2.841 165 T HA 0.340 4.688 4.350 -0.005 0.000 0.276 165 T C 1.012 175.685 174.700 -0.045 0.000 1.003 165 T CA 0.109 62.203 62.100 -0.011 0.000 0.995 165 T CB 1.638 70.475 68.868 -0.052 0.000 1.260 165 T HN 0.632 nan 8.240 nan 0.000 0.581 166 S N -1.368 114.295 115.700 -0.062 0.000 2.548 166 S HA 0.554 5.021 4.470 -0.005 0.000 0.215 166 S C 0.965 175.505 174.600 -0.100 0.000 0.976 166 S CA 0.116 58.285 58.200 -0.052 0.000 0.908 166 S CB -0.614 62.576 63.200 -0.018 0.000 0.781 166 S HN 1.627 nan 8.310 nan 0.000 0.519 167 G N -0.793 107.902 108.800 -0.176 0.000 2.316 167 G HA2 0.430 4.387 3.960 -0.005 0.000 0.296 167 G HA3 0.430 4.387 3.960 -0.005 0.000 0.296 167 G C 0.446 175.212 174.900 -0.223 0.000 1.399 167 G CA -0.206 44.739 45.100 -0.259 0.000 0.833 167 G HN 0.341 nan 8.290 nan 0.000 0.565 168 G N -0.594 108.080 108.800 -0.209 0.000 2.476 168 G HA2 -0.100 3.857 3.960 -0.005 0.000 0.218 168 G HA3 -0.100 3.857 3.960 -0.005 0.000 0.218 168 G C 1.795 176.576 174.900 -0.197 0.000 1.164 168 G CA 2.640 47.636 45.100 -0.174 0.000 0.768 168 G HN 0.978 nan 8.290 nan 0.000 0.560 169 T N 0.212 114.654 114.554 -0.187 0.000 2.684 169 T HA -0.126 4.221 4.350 -0.005 0.000 0.267 169 T C 2.109 176.673 174.700 -0.226 0.000 1.036 169 T CA 1.588 63.573 62.100 -0.192 0.000 1.148 169 T CB -0.215 68.583 68.868 -0.117 0.000 0.863 169 T HN 0.521 nan 8.240 nan 0.000 0.436 170 E N 0.496 120.554 120.200 -0.237 0.000 2.077 170 E HA -0.136 4.211 4.350 -0.005 0.000 0.193 170 E C 2.421 178.836 176.600 -0.308 0.000 0.989 170 E CA 1.189 57.369 56.400 -0.366 0.000 0.800 170 E CB -0.051 29.443 29.700 -0.343 0.000 0.746 170 E HN 0.365 nan 8.360 nan 0.000 0.452 171 S N 0.966 116.541 115.700 -0.209 0.000 2.359 171 S HA -0.213 4.254 4.470 -0.005 0.000 0.222 171 S C 2.011 176.490 174.600 -0.202 0.000 1.038 171 S CA 1.333 59.441 58.200 -0.153 0.000 1.051 171 S CB -0.432 62.709 63.200 -0.099 0.000 0.944 171 S HN 0.267 nan 8.310 nan 0.000 0.433 172 L N 1.197 122.261 121.223 -0.266 0.000 1.989 172 L HA -0.170 4.167 4.340 -0.005 0.000 0.211 172 L C 2.416 179.108 176.870 -0.297 0.000 1.071 172 L CA 1.245 55.833 54.840 -0.421 0.000 0.749 172 L CB -0.772 40.934 42.059 -0.588 0.000 0.890 172 L HN 0.306 nan 8.230 nan 0.000 0.431 173 L N -0.556 120.553 121.223 -0.189 0.000 1.990 173 L HA -0.288 4.049 4.340 -0.005 0.000 0.213 173 L C 2.636 179.544 176.870 0.063 0.000 1.072 173 L CA 1.523 56.409 54.840 0.077 0.000 0.755 173 L CB -0.725 41.395 42.059 0.102 0.000 0.889 173 L HN 0.297 nan 8.230 nan 0.000 0.432 174 L N -0.198 120.986 121.223 -0.064 0.000 2.013 174 L HA -0.270 4.067 4.340 -0.005 0.000 0.212 174 L C 2.928 179.803 176.870 0.008 0.000 1.073 174 L CA 1.481 56.344 54.840 0.038 0.000 0.753 174 L CB -0.738 41.344 42.059 0.037 0.000 0.890 174 L HN 0.289 nan 8.230 nan 0.000 0.432 175 A N -0.361 122.426 122.820 -0.055 0.000 1.865 175 A HA -0.268 4.049 4.320 -0.005 0.000 0.217 175 A C 2.300 179.885 177.584 0.001 0.000 1.191 175 A CA 2.048 54.041 52.037 -0.074 0.000 0.623 175 A CB -0.500 18.326 19.000 -0.289 0.000 0.826 175 A HN 0.323 nan 8.150 nan 0.000 0.444 176 M N -0.358 119.266 119.600 0.041 0.000 2.082 176 M HA -0.183 4.294 4.480 -0.005 0.000 0.258 176 M C 2.133 178.442 176.300 0.016 0.000 1.069 176 M CA 2.133 57.525 55.300 0.154 0.000 1.102 176 M CB -1.253 31.477 32.600 0.216 0.000 1.336 176 M HN 0.568 nan 8.290 nan 0.000 0.404 177 K N -0.289 119.941 120.400 -0.285 0.000 2.057 177 K HA -0.133 4.184 4.320 -0.005 0.000 0.207 177 K C 1.886 178.403 176.600 -0.139 0.000 1.049 177 K CA 1.735 57.750 56.287 -0.453 0.000 0.931 177 K CB 0.034 32.077 32.500 -0.763 0.000 0.714 177 K HN 0.269 nan 8.250 nan 0.000 0.440 178 T N 0.301 114.798 114.554 -0.095 0.000 2.622 178 T HA -0.166 4.181 4.350 -0.005 0.000 0.266 178 T C 1.625 176.285 174.700 -0.066 0.000 1.047 178 T CA 1.738 63.775 62.100 -0.105 0.000 1.159 178 T CB -0.513 68.222 68.868 -0.222 0.000 0.863 178 T HN 0.327 nan 8.240 nan 0.000 0.422 179 Y N 1.081 121.437 120.300 0.094 0.000 2.207 179 Y HA -0.130 4.417 4.550 -0.005 0.000 0.287 179 Y C 2.817 178.831 175.900 0.191 0.000 1.156 179 Y CA 1.106 59.309 58.100 0.172 0.000 1.182 179 Y CB -0.164 38.389 38.460 0.154 0.000 0.979 179 Y HN 0.051 nan 8.280 nan 0.000 0.521 180 R N 0.604 121.244 120.500 0.234 0.000 2.081 180 R HA -0.178 4.159 4.340 -0.005 0.000 0.235 180 R C 1.295 177.637 176.300 0.071 0.000 1.131 180 R CA 2.104 58.291 56.100 0.145 0.000 0.960 180 R CB -0.223 30.142 30.300 0.108 0.000 0.856 180 R HN 0.254 nan 8.270 nan 0.000 0.436 181 D N -0.688 119.730 120.400 0.030 0.000 2.183 181 D HA -0.147 4.490 4.640 -0.005 0.000 0.203 181 D C 1.360 177.509 176.300 -0.251 0.000 0.969 181 D CA 0.851 54.836 54.000 -0.025 0.000 0.842 181 D CB -0.352 40.490 40.800 0.071 0.000 0.957 181 D HN 0.374 nan 8.370 nan 0.000 0.484 182 W N 2.105 123.038 121.300 -0.613 0.000 2.379 182 W HA -0.054 4.603 4.660 -0.004 0.000 0.307 182 W C 2.300 178.602 176.519 -0.362 0.000 1.200 182 W CA 2.130 58.939 57.345 -0.893 0.000 1.297 182 W CB -0.459 28.637 29.460 -0.607 0.000 1.140 182 W HN -0.068 nan 8.180 nan 0.000 0.507 183 A N 1.149 123.839 122.820 -0.217 0.000 1.940 183 A HA -0.248 4.069 4.320 -0.005 0.000 0.219 183 A C 2.160 179.560 177.584 -0.307 0.000 1.176 183 A CA 2.151 53.958 52.037 -0.383 0.000 0.631 183 A CB -1.059 17.909 19.000 -0.054 0.000 0.814 183 A HN 0.516 nan 8.150 nan 0.000 0.446 184 R N -0.487 119.905 120.500 -0.181 0.000 2.075 184 R HA -0.009 4.328 4.340 -0.005 0.000 0.232 184 R C 2.226 178.445 176.300 -0.136 0.000 1.126 184 R CA 1.454 57.484 56.100 -0.117 0.000 0.963 184 R CB -0.414 29.860 30.300 -0.043 0.000 0.858 184 R HN 0.389 nan 8.270 nan 0.000 0.435 185 A N 0.251 122.968 122.820 -0.172 0.000 1.897 185 A HA -0.118 4.199 4.320 -0.005 0.000 0.215 185 A C 2.256 179.753 177.584 -0.146 0.000 1.181 185 A CA 1.862 53.842 52.037 -0.094 0.000 0.620 185 A CB -0.763 18.256 19.000 0.031 0.000 0.821 185 A HN 0.650 nan 8.150 nan 0.000 0.443 186 T N -2.469 111.889 114.554 -0.326 0.000 2.925 186 T HA 0.070 4.417 4.350 -0.005 0.000 0.245 186 T C 1.613 176.135 174.700 -0.296 0.000 1.025 186 T CA 1.225 63.132 62.100 -0.323 0.000 1.149 186 T CB -0.236 68.328 68.868 -0.507 0.000 0.866 186 T HN 0.349 nan 8.240 nan 0.000 0.437 187 K N 0.886 121.045 120.400 -0.401 0.000 2.404 187 K HA 0.401 4.718 4.320 -0.005 0.000 0.194 187 K C 1.281 177.778 176.600 -0.171 0.000 1.023 187 K CA 0.286 56.409 56.287 -0.274 0.000 1.094 187 K CB 0.157 32.462 32.500 -0.325 0.000 0.841 187 K HN 0.557 nan 8.250 nan 0.000 0.523 188 G N 2.249 110.956 108.800 -0.156 0.000 2.203 188 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.263 188 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.263 188 G C 0.078 174.935 174.900 -0.070 0.000 1.012 188 G CA 0.013 45.058 45.100 -0.092 0.000 0.749 188 G HN 0.329 nan 8.290 nan 0.000 0.512 189 I N 1.791 122.310 120.570 -0.086 0.000 2.347 189 I HA 0.210 4.377 4.170 -0.005 0.000 0.294 189 I C 1.696 177.801 176.117 -0.021 0.000 1.090 189 I CA 0.543 61.814 61.300 -0.048 0.000 1.314 189 I CB 0.774 38.745 38.000 -0.049 0.000 1.423 189 I HN 0.247 nan 8.210 nan 0.000 0.503 190 T N 1.432 115.983 114.554 -0.005 0.000 3.069 190 T HA 0.348 4.696 4.350 -0.005 0.000 0.252 190 T C 0.630 175.346 174.700 0.026 0.000 1.053 190 T CA -0.048 62.059 62.100 0.011 0.000 0.964 190 T CB 0.355 69.228 68.868 0.009 0.000 1.005 190 T HN 0.579 nan 8.240 nan 0.000 0.532 191 A N 2.356 125.192 122.820 0.026 0.000 3.216 191 A HA 0.686 5.004 4.320 -0.005 0.000 0.321 191 A C -3.057 174.552 177.584 0.042 0.000 1.042 191 A CA -1.417 50.642 52.037 0.037 0.000 0.838 191 A CB 0.530 19.548 19.000 0.030 0.000 1.136 191 A HN 0.263 nan 8.150 nan 0.000 0.483 192 P HA 0.351 nan 4.420 nan 0.000 0.271 192 P C -0.300 177.041 177.300 0.068 0.000 1.218 192 P CA 0.216 63.355 63.100 0.065 0.000 0.780 192 P CB 0.792 32.547 31.700 0.091 0.000 0.901 193 E N 0.361 120.595 120.200 0.057 0.000 2.312 193 E HA 0.717 5.064 4.350 -0.005 0.000 0.267 193 E C -1.069 175.559 176.600 0.047 0.000 0.894 193 E CA -1.141 55.288 56.400 0.048 0.000 0.773 193 E CB 2.398 32.113 29.700 0.025 0.000 1.241 193 E HN 0.409 nan 8.360 nan 0.000 0.432 194 A N 1.481 124.326 122.820 0.042 0.000 2.401 194 A HA 0.643 4.960 4.320 -0.005 0.000 0.310 194 A C -1.114 176.453 177.584 -0.029 0.000 1.075 194 A CA -0.629 51.419 52.037 0.019 0.000 0.746 194 A CB 1.486 20.528 19.000 0.070 0.000 1.277 194 A HN 0.303 nan 8.150 nan 0.000 0.425 195 V N 2.736 122.606 119.914 -0.073 0.000 2.376 195 V HA 0.601 4.718 4.120 -0.005 0.000 0.287 195 V C -0.166 175.837 176.094 -0.150 0.000 1.015 195 V CA -0.346 61.897 62.300 -0.096 0.000 0.834 195 V CB 1.013 32.783 31.823 -0.089 0.000 1.001 195 V HN 1.247 nan 8.190 nan 0.000 0.428 196 V N 3.739 123.543 119.914 -0.182 0.000 3.102 196 V HA 0.826 4.943 4.120 -0.005 0.000 0.312 196 V C -2.931 173.070 176.094 -0.156 0.000 1.135 196 V CA -2.863 59.285 62.300 -0.253 0.000 1.022 196 V CB 2.516 34.018 31.823 -0.535 0.000 1.056 196 V HN 0.576 nan 8.190 nan 0.000 0.436 197 P HA 0.192 nan 4.420 nan 0.000 0.272 197 P C 0.674 177.955 177.300 -0.032 0.000 1.240 197 P CA -0.006 63.063 63.100 -0.053 0.000 0.791 197 P CB 0.943 32.630 31.700 -0.021 0.000 0.978 198 V N 1.189 121.110 119.914 0.011 0.000 3.305 198 V HA -0.132 3.985 4.120 -0.005 0.000 0.269 198 V C 1.609 177.739 176.094 0.061 0.000 1.157 198 V CA 2.402 64.724 62.300 0.036 0.000 1.157 198 V CB -1.175 30.680 31.823 0.055 0.000 0.772 198 V HN 0.684 nan 8.190 nan 0.000 0.498 199 S N 0.079 115.819 115.700 0.067 0.000 2.503 199 S HA 0.348 4.815 4.470 -0.005 0.000 0.217 199 S C 1.170 175.823 174.600 0.088 0.000 0.999 199 S CA 0.407 58.653 58.200 0.077 0.000 0.914 199 S CB -0.116 63.150 63.200 0.109 0.000 0.782 199 S HN 0.734 nan 8.310 nan 0.000 0.520 200 A N 3.043 125.903 122.820 0.068 0.000 2.586 200 A HA 0.095 4.412 4.320 -0.005 0.000 0.231 200 A C 0.479 178.228 177.584 0.276 0.000 1.055 200 A CA 0.032 52.149 52.037 0.133 0.000 0.756 200 A CB -0.468 18.448 19.000 -0.139 0.000 0.988 200 A HN 0.629 nan 8.150 nan 0.000 0.509 201 H N 1.454 120.736 119.070 0.354 0.000 2.948 201 H HA 0.150 4.704 4.556 -0.005 0.000 0.351 201 H C 1.454 176.911 175.328 0.216 0.000 1.079 201 H CA 0.688 56.874 56.048 0.231 0.000 1.407 201 H CB 0.877 30.720 29.762 0.135 0.000 1.373 201 H HN 0.716 nan 8.280 nan 0.000 0.605 202 A N 4.423 126.980 122.820 -0.439 0.000 2.125 202 A HA -0.114 4.204 4.320 -0.005 0.000 0.219 202 A C 2.381 179.959 177.584 -0.009 0.000 1.156 202 A CA 1.293 53.215 52.037 -0.191 0.000 0.671 202 A CB -0.677 18.147 19.000 -0.294 0.000 0.794 202 A HN 0.801 nan 8.150 nan 0.000 0.459 203 A N -1.135 121.800 122.820 0.191 0.000 2.076 203 A HA -0.026 4.291 4.320 -0.005 0.000 0.220 203 A C 1.827 179.359 177.584 -0.087 0.000 1.160 203 A CA 1.261 53.334 52.037 0.060 0.000 0.653 203 A CB -0.712 18.310 19.000 0.035 0.000 0.801 203 A HN 0.524 nan 8.150 nan 0.000 0.455 204 F N 0.181 120.161 119.950 0.050 0.000 2.186 204 F HA -0.147 4.377 4.527 -0.005 0.000 0.299 204 F C 2.184 177.983 175.800 -0.002 0.000 1.090 204 F CA 1.483 59.501 58.000 0.031 0.000 1.307 204 F CB -0.069 38.961 39.000 0.051 0.000 1.019 204 F HN 0.205 nan 8.300 nan 0.000 0.489 205 D N 0.196 120.690 120.400 0.157 0.000 2.117 205 D HA -0.183 4.454 4.640 -0.005 0.000 0.197 205 D C 2.148 178.432 176.300 -0.027 0.000 0.987 205 D CA 1.044 55.084 54.000 0.067 0.000 0.829 205 D CB -0.311 40.515 40.800 0.043 0.000 0.961 205 D HN 0.224 nan 8.370 nan 0.000 0.460 206 K N 0.669 120.993 120.400 -0.128 0.000 2.032 206 K HA -0.149 4.169 4.320 -0.005 0.000 0.209 206 K C 2.030 178.260 176.600 -0.617 0.000 1.048 206 K CA 1.357 57.399 56.287 -0.409 0.000 0.927 206 K CB -0.023 32.203 32.500 -0.457 0.000 0.712 206 K HN 0.000 nan 8.250 nan 0.000 0.441 207 A N 0.863 123.502 122.820 -0.302 0.000 1.933 207 A HA -0.096 4.221 4.320 -0.005 0.000 0.218 207 A C 2.277 179.903 177.584 0.069 0.000 1.175 207 A CA 1.783 53.778 52.037 -0.071 0.000 0.628 207 A CB -0.708 18.430 19.000 0.230 0.000 0.814 207 A HN 0.472 nan 8.150 nan 0.000 0.444 208 A N -0.574 122.298 122.820 0.086 0.000 1.865 208 A HA -0.259 4.058 4.320 -0.005 0.000 0.217 208 A C 2.144 179.781 177.584 0.089 0.000 1.191 208 A CA 1.871 53.980 52.037 0.121 0.000 0.623 208 A CB -0.651 18.412 19.000 0.105 0.000 0.826 208 A HN 0.638 nan 8.150 nan 0.000 0.444 209 Q N -1.768 118.061 119.800 0.048 0.000 2.046 209 Q HA -0.167 4.170 4.340 -0.005 0.000 0.200 209 Q C 2.066 178.153 176.000 0.145 0.000 0.975 209 Q CA 1.718 57.582 55.803 0.102 0.000 0.836 209 Q CB -0.318 28.499 28.738 0.131 0.000 0.896 209 Q HN 0.784 nan 8.270 nan 0.000 0.428 210 Y N -0.663 119.480 120.300 -0.262 0.000 2.114 210 Y HA -0.167 4.380 4.550 -0.005 0.000 0.284 210 Y C 1.738 177.413 175.900 -0.374 0.000 1.143 210 Y CA 0.815 58.625 58.100 -0.484 0.000 1.135 210 Y CB -0.616 37.223 38.460 -1.035 0.000 0.980 210 Y HN 0.123 nan 8.280 nan 0.000 0.499 211 F N -1.163 118.941 119.950 0.256 0.000 2.727 211 F HA 0.368 4.892 4.527 -0.005 0.000 0.302 211 F C 1.632 177.507 175.800 0.126 0.000 1.097 211 F CA 0.316 58.419 58.000 0.172 0.000 1.330 211 F CB 0.045 39.151 39.000 0.177 0.000 1.084 211 F HN 0.101 nan 8.300 nan 0.000 0.578 212 G N 2.224 111.157 108.800 0.222 0.000 2.289 212 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.280 212 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.280 212 G C -0.283 174.714 174.900 0.161 0.000 1.089 212 G CA -0.320 44.875 45.100 0.158 0.000 0.939 212 G HN 0.353 nan 8.290 nan 0.000 0.499 213 I N -0.254 120.424 120.570 0.179 0.000 2.377 213 I HA 0.343 4.510 4.170 -0.005 0.000 0.293 213 I C 0.679 176.867 176.117 0.118 0.000 0.987 213 I CA -0.898 60.497 61.300 0.158 0.000 1.185 213 I CB 1.816 39.938 38.000 0.203 0.000 1.341 213 I HN 0.064 nan 8.210 nan 0.000 0.455 214 K N 6.386 126.840 120.400 0.090 0.000 2.310 214 K HA 0.270 4.587 4.320 -0.005 0.000 0.290 214 K C -1.045 175.592 176.600 0.062 0.000 1.077 214 K CA -0.569 55.758 56.287 0.067 0.000 0.922 214 K CB 0.602 33.132 32.500 0.050 0.000 1.057 214 K HN 0.389 nan 8.250 nan 0.000 0.479 215 L N 5.731 126.991 121.223 0.062 0.000 2.292 215 L HA 0.286 4.623 4.340 -0.005 0.000 0.284 215 L C -1.191 175.693 176.870 0.022 0.000 1.065 215 L CA -0.298 54.571 54.840 0.049 0.000 0.806 215 L CB 1.588 43.690 42.059 0.070 0.000 1.175 215 L HN 0.330 nan 8.230 nan 0.000 0.431 216 V N 5.950 125.864 119.914 -0.001 0.000 2.378 216 V HA 0.528 4.645 4.120 -0.005 0.000 0.288 216 V C -0.013 176.063 176.094 -0.030 0.000 1.016 216 V CA -0.708 61.585 62.300 -0.011 0.000 0.840 216 V CB 1.363 33.177 31.823 -0.015 0.000 0.994 216 V HN 0.646 nan 8.190 nan 0.000 0.431 217 R N 2.648 123.136 120.500 -0.020 0.000 2.255 217 R HA 0.542 4.879 4.340 -0.005 0.000 0.326 217 R C 0.370 176.658 176.300 -0.020 0.000 0.986 217 R CA -0.363 55.722 56.100 -0.026 0.000 0.847 217 R CB 1.704 32.000 30.300 -0.008 0.000 1.111 217 R HN 0.878 nan 8.270 nan 0.000 0.452 218 T N 0.872 115.409 114.554 -0.029 0.000 2.899 218 T HA 0.482 4.829 4.350 -0.005 0.000 0.284 218 T C -2.242 172.453 174.700 -0.009 0.000 1.004 218 T CA -1.976 60.110 62.100 -0.023 0.000 1.043 218 T CB 1.563 70.411 68.868 -0.034 0.000 1.013 218 T HN 0.194 nan 8.240 nan 0.000 0.518 219 P HA 0.476 nan 4.420 nan 0.000 0.279 219 P C -0.535 176.762 177.300 -0.005 0.000 1.276 219 P CA -0.812 62.288 63.100 -0.001 0.000 0.801 219 P CB 0.515 32.208 31.700 -0.011 0.000 1.127 220 L N -0.102 121.118 121.223 -0.005 0.000 2.347 220 L HA 0.520 4.857 4.340 -0.005 0.000 0.268 220 L C 0.769 177.589 176.870 -0.083 0.000 1.019 220 L CA -0.823 54.004 54.840 -0.021 0.000 0.806 220 L CB 0.646 42.721 42.059 0.025 0.000 1.339 220 L HN 0.425 nan 8.230 nan 0.000 0.463 221 D N -0.418 119.915 120.400 -0.112 0.000 2.541 221 D HA 0.336 4.973 4.640 -0.005 0.000 0.276 221 D C 0.783 176.916 176.300 -0.278 0.000 1.190 221 D CA -0.093 53.817 54.000 -0.150 0.000 1.095 221 D CB 0.430 41.171 40.800 -0.098 0.000 1.173 221 D HN 0.470 nan 8.370 nan 0.000 0.604 222 A N -0.838 121.840 122.820 -0.237 0.000 2.015 222 A HA -0.081 4.236 4.320 -0.005 0.000 0.219 222 A C 1.193 178.571 177.584 -0.343 0.000 1.163 222 A CA 1.349 53.206 52.037 -0.300 0.000 0.646 222 A CB -0.617 18.281 19.000 -0.170 0.000 0.806 222 A HN 0.513 nan 8.150 nan 0.000 0.448 223 D N -2.246 118.036 120.400 -0.197 0.000 2.328 223 D HA 0.160 4.797 4.640 -0.005 0.000 0.221 223 D C -0.439 175.895 176.300 0.057 0.000 1.072 223 D CA 0.075 54.043 54.000 -0.053 0.000 0.850 223 D CB -0.262 40.528 40.800 -0.017 0.000 0.922 223 D HN 0.494 nan 8.370 nan 0.000 0.516 224 Y N -0.370 119.876 120.300 -0.089 0.000 4.604 224 Y HA -0.330 4.218 4.550 -0.005 0.000 0.230 224 Y C 0.700 176.593 175.900 -0.013 0.000 1.066 224 Y CA 0.385 58.431 58.100 -0.089 0.000 1.990 224 Y CB -1.988 36.328 38.460 -0.241 0.000 1.619 224 Y HN 0.055 nan 8.280 nan 0.000 0.649 225 R N 0.643 121.181 120.500 0.064 0.000 2.546 225 R HA 0.738 5.075 4.340 -0.005 0.000 0.266 225 R C 0.679 176.994 176.300 0.024 0.000 1.086 225 R CA -0.155 55.973 56.100 0.047 0.000 1.160 225 R CB 0.589 30.900 30.300 0.019 0.000 1.138 225 R HN 0.196 nan 8.270 nan 0.000 0.567 226 A N 0.904 123.735 122.820 0.019 0.000 2.483 226 A HA -0.032 4.285 4.320 -0.005 0.000 0.238 226 A C -0.049 177.528 177.584 -0.013 0.000 1.070 226 A CA -0.051 51.988 52.037 0.003 0.000 0.770 226 A CB 0.132 19.128 19.000 -0.006 0.000 1.008 226 A HN 0.685 nan 8.150 nan 0.000 0.497 227 D N 2.553 122.941 120.400 -0.020 0.000 2.441 227 D HA 0.268 4.905 4.640 -0.005 0.000 0.221 227 D C 1.148 177.433 176.300 -0.025 0.000 1.156 227 D CA -0.230 53.755 54.000 -0.026 0.000 0.896 227 D CB 0.858 41.640 40.800 -0.029 0.000 1.028 227 D HN 0.189 nan 8.370 nan 0.000 0.509 228 V N 3.665 123.566 119.914 -0.022 0.000 2.568 228 V HA -0.232 3.885 4.120 -0.005 0.000 0.253 228 V C 2.470 178.551 176.094 -0.020 0.000 1.072 228 V CA 1.833 64.120 62.300 -0.022 0.000 1.084 228 V CB -0.764 31.050 31.823 -0.015 0.000 0.676 228 V HN 0.576 nan 8.190 nan 0.000 0.469 229 A N 0.574 123.383 122.820 -0.018 0.000 1.855 229 A HA 0.009 4.327 4.320 -0.005 0.000 0.215 229 A C 2.439 180.012 177.584 -0.018 0.000 1.191 229 A CA 1.789 53.818 52.037 -0.014 0.000 0.613 229 A CB -0.896 18.097 19.000 -0.012 0.000 0.829 229 A HN 0.590 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 -0.093 4.224 4.320 -0.005 0.000 0.220 230 A C 2.190 179.754 177.584 -0.033 0.000 1.159 230 A CA 1.717 53.739 52.037 -0.024 0.000 0.656 230 A CB -0.578 18.408 19.000 -0.024 0.000 0.800 230 A HN 0.570 nan 8.150 nan 0.000 0.453 231 M N -1.597 117.978 119.600 -0.041 0.000 2.123 231 M HA -0.094 4.383 4.480 -0.005 0.000 0.263 231 M C 2.410 178.664 176.300 -0.077 0.000 1.069 231 M CA 1.714 56.977 55.300 -0.061 0.000 1.133 231 M CB -0.324 32.237 32.600 -0.065 0.000 1.356 231 M HN 0.471 nan 8.290 nan 0.000 0.415 232 R N 0.598 121.062 120.500 -0.061 0.000 2.103 232 R HA -0.178 4.159 4.340 -0.005 0.000 0.242 232 R C 2.014 178.290 176.300 -0.040 0.000 1.142 232 R CA 1.508 57.572 56.100 -0.058 0.000 0.960 232 R CB -0.114 30.190 30.300 0.006 0.000 0.858 232 R HN 0.284 nan 8.270 nan 0.000 0.439 233 E N -0.040 120.145 120.200 -0.024 0.000 2.118 233 E HA -0.177 4.170 4.350 -0.005 0.000 0.195 233 E C 1.579 178.166 176.600 -0.021 0.000 0.992 233 E CA 1.511 57.903 56.400 -0.014 0.000 0.804 233 E CB -0.091 29.602 29.700 -0.012 0.000 0.741 233 E HN 0.483 nan 8.360 nan 0.000 0.458 234 A N 0.435 123.233 122.820 -0.037 0.000 2.218 234 A HA 0.111 4.428 4.320 -0.005 0.000 0.209 234 A C 1.230 178.785 177.584 -0.048 0.000 1.168 234 A CA -0.222 51.793 52.037 -0.036 0.000 0.804 234 A CB -0.056 18.922 19.000 -0.037 0.000 0.834 234 A HN 0.071 nan 8.150 nan 0.000 0.482 235 I N 1.897 122.419 120.570 -0.080 0.000 2.618 235 I HA 0.115 4.282 4.170 -0.005 0.000 0.284 235 I C 1.076 177.168 176.117 -0.042 0.000 1.146 235 I CA 0.241 61.476 61.300 -0.108 0.000 1.425 235 I CB 0.997 38.833 38.000 -0.273 0.000 1.383 235 I HN 0.374 nan 8.210 nan 0.000 0.562 236 T N 3.346 117.888 114.554 -0.020 0.000 2.807 236 T HA 0.472 4.819 4.350 -0.005 0.000 0.277 236 T C -2.192 172.524 174.700 0.026 0.000 1.006 236 T CA -1.657 60.450 62.100 0.010 0.000 1.006 236 T CB 1.753 70.626 68.868 0.008 0.000 1.274 236 T HN 0.251 nan 8.240 nan 0.000 0.569 237 P HA 0.181 nan 4.420 nan 0.000 0.233 237 P C 0.821 178.131 177.300 0.017 0.000 1.167 237 P CA 0.402 63.521 63.100 0.031 0.000 0.770 237 P CB 0.019 31.732 31.700 0.022 0.000 0.837 238 N N -1.630 117.078 118.700 0.014 0.000 2.353 238 N HA 0.013 4.750 4.740 -0.005 0.000 0.185 238 N C 0.211 175.733 175.510 0.020 0.000 1.098 238 N CA 0.520 53.578 53.050 0.013 0.000 0.872 238 N CB -0.477 38.018 38.487 0.015 0.000 0.970 238 N HN 0.033 nan 8.380 nan 0.000 0.467 239 T N 0.667 115.229 114.554 0.015 0.000 2.853 239 T HA 0.089 4.436 4.350 -0.005 0.000 0.298 239 T C 1.592 176.313 174.700 0.034 0.000 0.978 239 T CA 0.031 62.137 62.100 0.010 0.000 1.152 239 T CB 1.061 69.913 68.868 -0.027 0.000 0.914 239 T HN 0.068 nan 8.240 nan 0.000 0.539 240 V N 2.961 122.908 119.914 0.054 0.000 3.645 240 V HA 0.619 4.736 4.120 -0.005 0.000 0.275 240 V C 0.339 176.464 176.094 0.052 0.000 1.356 240 V CA 0.040 62.412 62.300 0.121 0.000 1.051 240 V CB 0.265 32.193 31.823 0.176 0.000 0.828 240 V HN 0.553 nan 8.190 nan 0.000 0.441 241 V N 0.371 120.253 119.914 -0.052 0.000 3.108 241 V HA 0.669 4.786 4.120 -0.005 0.000 0.287 241 V C -1.427 174.583 176.094 -0.139 0.000 1.436 241 V CA 0.069 62.242 62.300 -0.212 0.000 1.001 241 V CB 2.169 33.771 31.823 -0.368 0.000 1.141 241 V HN 0.927 nan 8.190 nan 0.000 0.443 242 V N 2.873 122.694 119.914 -0.156 0.000 2.914 242 V HA 1.109 5.226 4.120 -0.005 0.000 0.314 242 V C -0.256 175.779 176.094 -0.098 0.000 1.084 242 V CA 0.022 62.248 62.300 -0.124 0.000 0.963 242 V CB 1.621 33.375 31.823 -0.115 0.000 1.025 242 V HN 2.230 nan 8.190 nan 0.000 0.432 243 A N 1.786 124.536 122.820 -0.118 0.000 2.469 243 A HA 1.054 5.371 4.320 -0.005 0.000 0.299 243 A C -0.095 177.445 177.584 -0.074 0.000 1.098 243 A CA -0.291 51.710 52.037 -0.060 0.000 0.737 243 A CB 1.821 20.764 19.000 -0.096 0.000 1.312 243 A HN 2.172 nan 8.150 nan 0.000 0.414 244 G N -0.103 108.690 108.800 -0.011 0.000 2.667 244 G HA2 0.568 4.525 3.960 -0.005 0.000 0.298 244 G HA3 0.568 4.525 3.960 -0.005 0.000 0.298 244 G C -0.852 174.073 174.900 0.041 0.000 1.377 244 G CA -0.329 44.767 45.100 -0.006 0.000 0.964 244 G HN 0.845 nan 8.290 nan 0.000 0.493 245 S N -0.424 115.306 115.700 0.051 0.000 2.489 245 S HA 0.717 5.184 4.470 -0.005 0.000 0.291 245 S C 0.145 174.764 174.600 0.033 0.000 1.151 245 S CA -0.273 57.975 58.200 0.081 0.000 1.082 245 S CB 1.821 65.087 63.200 0.110 0.000 1.019 245 S HN 1.440 nan 8.310 nan 0.000 0.492 246 A N 3.740 126.573 122.820 0.021 0.000 3.127 246 A HA 0.626 4.943 4.320 -0.005 0.000 0.319 246 A C -3.049 174.503 177.584 -0.054 0.000 1.104 246 A CA -1.298 50.711 52.037 -0.047 0.000 0.802 246 A CB 0.342 19.309 19.000 -0.055 0.000 1.193 246 A HN 0.505 nan 8.150 nan 0.000 0.479 247 P HA 0.521 nan 4.420 nan 0.000 0.285 247 P C 0.602 177.890 177.300 -0.020 0.000 1.285 247 P CA -0.250 62.795 63.100 -0.092 0.000 0.854 247 P CB 1.013 32.544 31.700 -0.282 0.000 1.180 248 G N -0.658 108.140 108.800 -0.004 0.000 2.544 248 G HA2 -0.008 3.949 3.960 -0.005 0.000 0.242 248 G HA3 -0.008 3.949 3.960 -0.005 0.000 0.242 248 G C 0.198 175.128 174.900 0.049 0.000 1.247 248 G CA -0.147 44.993 45.100 0.067 0.000 0.840 248 G HN 0.560 nan 8.290 nan 0.000 0.578 249 Y N 2.445 122.770 120.300 0.042 0.000 2.220 249 Y HA -0.006 4.541 4.550 -0.005 0.000 0.291 249 Y C -0.025 175.876 175.900 0.003 0.000 1.129 249 Y CA 1.499 59.637 58.100 0.064 0.000 1.161 249 Y CB -0.567 38.036 38.460 0.240 0.000 0.997 249 Y HN 0.431 nan 8.280 nan 0.000 0.522 250 P HA -0.149 nan 4.420 nan 0.000 0.213 250 P C 0.494 177.510 177.300 -0.474 0.000 1.170 250 P CA 2.521 65.385 63.100 -0.393 0.000 0.898 250 P CB -0.078 31.198 31.700 -0.707 0.000 0.787 251 H N -4.040 114.933 119.070 -0.163 0.000 2.986 251 H HA 0.413 4.966 4.556 -0.005 0.000 0.267 251 H C 1.193 176.332 175.328 -0.314 0.000 1.072 251 H CA 0.291 56.190 56.048 -0.248 0.000 1.202 251 H CB 0.291 29.910 29.762 -0.240 0.000 1.535 251 H HN 0.103 nan 8.280 nan 0.000 0.522 252 G N 1.575 110.204 108.800 -0.285 0.000 2.148 252 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.254 252 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.254 252 G C 0.374 175.078 174.900 -0.327 0.000 0.981 252 G CA 0.419 45.248 45.100 -0.451 0.000 0.670 252 G HN 0.490 nan 8.290 nan 0.000 0.528 253 V N -1.714 118.110 119.914 -0.150 0.000 2.617 253 V HA 0.843 4.960 4.120 -0.005 0.000 0.298 253 V C 0.564 176.623 176.094 -0.060 0.000 1.048 253 V CA -0.957 61.295 62.300 -0.079 0.000 0.964 253 V CB 2.113 33.941 31.823 0.007 0.000 1.004 253 V HN 0.633 nan 8.190 nan 0.000 0.466 254 V N 4.238 124.124 119.914 -0.047 0.000 2.348 254 V HA 0.324 4.441 4.120 -0.005 0.000 0.270 254 V C 0.142 176.234 176.094 -0.004 0.000 1.037 254 V CA -0.497 61.783 62.300 -0.034 0.000 0.872 254 V CB 0.261 32.057 31.823 -0.045 0.000 1.002 254 V HN 0.971 nan 8.190 nan 0.000 0.464 255 D N 6.628 127.032 120.400 0.006 0.000 2.406 255 D HA 0.088 4.725 4.640 -0.005 0.000 0.234 255 D C -2.261 174.044 176.300 0.008 0.000 1.196 255 D CA -1.027 52.979 54.000 0.010 0.000 0.881 255 D CB 0.537 41.343 40.800 0.009 0.000 1.205 255 D HN 0.331 nan 8.370 nan 0.000 0.453 256 P HA 0.079 nan 4.420 nan 0.000 0.249 256 P C 0.869 178.170 177.300 0.001 0.000 1.737 256 P CA -0.163 62.939 63.100 0.004 0.000 1.128 256 P CB 0.013 31.712 31.700 -0.002 0.000 1.942 257 I N 3.335 123.911 120.570 0.009 0.000 2.179 257 I HA -0.130 4.037 4.170 -0.005 0.000 0.242 257 I C -0.645 175.464 176.117 -0.014 0.000 1.088 257 I CA 1.454 62.754 61.300 -0.002 0.000 1.357 257 I CB -2.645 35.367 38.000 0.020 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 1.538 178.832 177.300 -0.011 0.000 1.153 258 P CA 1.523 64.615 63.100 -0.013 0.000 0.858 258 P CB 0.062 31.759 31.700 -0.005 0.000 0.789 259 E N -0.754 119.442 120.200 -0.006 0.000 2.047 259 E HA -0.109 4.238 4.350 -0.005 0.000 0.191 259 E C 2.037 178.633 176.600 -0.007 0.000 0.987 259 E CA 0.944 57.341 56.400 -0.004 0.000 0.799 259 E CB -0.947 28.750 29.700 -0.004 0.000 0.752 259 E HN 0.234 nan 8.360 nan 0.000 0.449 260 I N 0.537 121.098 120.570 -0.016 0.000 2.226 260 I HA -0.275 3.892 4.170 -0.005 0.000 0.245 260 I C 2.331 178.433 176.117 -0.026 0.000 1.100 260 I CA 1.038 62.322 61.300 -0.026 0.000 1.374 260 I CB -0.460 37.519 38.000 -0.036 0.000 1.057 260 I HN 0.086 nan 8.210 nan 0.000 0.413 261 A N 1.056 123.858 122.820 -0.029 0.000 1.883 261 A HA -0.217 4.100 4.320 -0.005 0.000 0.217 261 A C 2.576 180.155 177.584 -0.008 0.000 1.186 261 A CA 2.161 54.179 52.037 -0.032 0.000 0.624 261 A CB -0.903 18.069 19.000 -0.046 0.000 0.822 261 A HN 0.448 nan 8.150 nan 0.000 0.444 262 A N -0.448 122.372 122.820 0.000 0.000 1.877 262 A HA -0.077 4.240 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 1.468 53.516 52.037 0.017 0.000 0.620 262 A CB -0.693 18.315 19.000 0.013 0.000 0.822 262 A HN 0.568 nan 8.150 nan 0.000 0.443 263 L N -0.836 120.411 121.223 0.041 0.000 2.081 263 L HA -0.254 4.083 4.340 -0.005 0.000 0.212 263 L C 2.773 179.713 176.870 0.117 0.000 1.080 263 L CA 1.640 56.527 54.840 0.079 0.000 0.754 263 L CB -0.428 41.643 42.059 0.019 0.000 0.893 263 L HN 0.465 nan 8.230 nan 0.000 0.433 264 A N -0.446 122.403 122.820 0.048 0.000 1.854 264 A HA -0.090 4.227 4.320 -0.005 0.000 0.214 264 A C 2.453 180.093 177.584 0.093 0.000 1.192 264 A CA 1.375 53.438 52.037 0.043 0.000 0.611 264 A CB -0.865 18.126 19.000 -0.015 0.000 0.832 264 A HN 0.506 nan 8.150 nan 0.000 0.442 265 A N -0.278 122.582 122.820 0.067 0.000 1.986 265 A HA -0.242 4.075 4.320 -0.005 0.000 0.220 265 A C 1.968 179.599 177.584 0.078 0.000 1.171 265 A CA 2.026 54.103 52.037 0.068 0.000 0.640 265 A CB -0.614 18.413 19.000 0.044 0.000 0.811 265 A HN 0.704 nan 8.150 nan 0.000 0.451 266 E N -0.852 119.403 120.200 0.092 0.000 2.038 266 E HA -0.259 4.088 4.350 -0.005 0.000 0.195 266 E C 1.296 177.891 176.600 -0.009 0.000 1.000 266 E CA 1.630 58.055 56.400 0.041 0.000 0.803 266 E CB -0.166 29.570 29.700 0.060 0.000 0.750 266 E HN 0.807 nan 8.360 nan 0.000 0.448 267 H N -1.409 117.675 119.070 0.024 0.000 2.533 267 H HA 0.259 4.812 4.556 -0.005 0.000 0.271 267 H C 0.789 176.149 175.328 0.053 0.000 1.000 267 H CA 0.624 56.690 56.048 0.030 0.000 1.149 267 H CB 0.634 30.409 29.762 0.022 0.000 1.375 267 H HN 0.383 nan 8.280 nan 0.000 0.582 268 G N 1.090 109.987 108.800 0.162 0.000 2.249 268 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.273 268 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.273 268 G C 0.375 175.427 174.900 0.252 0.000 1.036 268 G CA 0.831 46.034 45.100 0.172 0.000 0.824 268 G HN 0.602 nan 8.290 nan 0.000 0.504 269 I N -3.154 117.543 120.570 0.212 0.000 3.436 269 I HA 0.947 5.114 4.170 -0.005 0.000 0.296 269 I C 0.869 177.025 176.117 0.065 0.000 1.143 269 I CA -1.135 60.300 61.300 0.226 0.000 1.009 269 I CB 1.315 39.391 38.000 0.128 0.000 1.301 269 I HN 0.144 nan 8.210 nan 0.000 0.503 270 G N -0.088 108.648 108.800 -0.106 0.000 2.476 270 G HA2 0.460 4.418 3.960 -0.005 0.000 0.286 270 G HA3 0.460 4.418 3.960 -0.005 0.000 0.286 270 G C -1.087 173.629 174.900 -0.306 0.000 1.177 270 G CA -0.410 44.475 45.100 -0.357 0.000 0.870 270 G HN 0.859 nan 8.290 nan 0.000 0.528 271 C N 1.872 121.056 119.300 -0.192 0.000 2.346 271 C HA 0.689 5.146 4.460 -0.005 0.000 0.326 271 C C -0.460 174.508 174.990 -0.036 0.000 1.224 271 C CA -1.030 57.918 59.018 -0.117 0.000 1.408 271 C CB -0.230 27.462 27.740 -0.079 0.000 2.089 271 C HN 0.931 nan 8.230 nan 0.000 0.456 272 H N 3.586 122.617 119.070 -0.064 0.000 2.467 272 H HA 0.674 5.228 4.556 -0.005 0.000 0.326 272 H C -0.844 174.501 175.328 0.029 0.000 1.094 272 H CA -0.232 55.843 56.048 0.047 0.000 1.253 272 H CB 1.446 31.332 29.762 0.207 0.000 1.439 272 H HN 0.565 nan 8.280 nan 0.000 0.479 273 V N 5.392 124.926 119.914 -0.633 0.000 2.311 273 V HA 0.045 4.162 4.120 -0.005 0.000 0.275 273 V C 0.006 175.862 176.094 -0.398 0.000 1.022 273 V CA -0.778 61.300 62.300 -0.370 0.000 0.830 273 V CB 0.885 32.545 31.823 -0.272 0.000 1.012 273 V HN 0.845 nan 8.190 nan 0.000 0.452 274 D N 4.995 125.392 120.400 -0.004 0.000 2.498 274 D HA 0.230 4.867 4.640 -0.005 0.000 0.229 274 D C 0.869 177.220 176.300 0.085 0.000 1.188 274 D CA 0.014 54.110 54.000 0.160 0.000 1.028 274 D CB 0.772 41.790 40.800 0.363 0.000 1.087 274 D HN 0.624 nan 8.370 nan 0.000 0.510 275 A N 2.538 125.379 122.820 0.036 0.000 2.532 275 A HA 0.118 4.436 4.320 -0.005 0.000 0.273 275 A C 2.072 179.717 177.584 0.101 0.000 1.342 275 A CA -0.446 51.628 52.037 0.063 0.000 0.929 275 A CB -0.654 18.397 19.000 0.085 0.000 1.051 275 A HN 0.678 nan 8.150 nan 0.000 0.521 276 C N -1.542 117.817 119.300 0.098 0.000 2.411 276 C HA -0.116 4.341 4.460 -0.005 0.000 0.279 276 C C 2.348 177.433 174.990 0.158 0.000 1.288 276 C CA 1.178 60.251 59.018 0.091 0.000 1.764 276 C CB -0.995 26.758 27.740 0.022 0.000 1.974 276 C HN 0.676 nan 8.230 nan 0.000 0.498 277 L N 0.576 121.926 121.223 0.213 0.000 2.168 277 L HA 0.228 4.565 4.340 -0.005 0.000 0.203 277 L C 2.426 179.565 176.870 0.448 0.000 1.078 277 L CA 2.132 57.196 54.840 0.374 0.000 0.780 277 L CB -1.098 41.169 42.059 0.347 0.000 0.939 277 L HN 0.309 nan 8.230 nan 0.000 0.451 278 G N -1.962 107.004 108.800 0.276 0.000 2.744 278 G HA2 0.030 3.987 3.960 -0.005 0.000 0.211 278 G HA3 0.030 3.987 3.960 -0.005 0.000 0.211 278 G C 1.515 176.392 174.900 -0.037 0.000 1.146 278 G CA 0.428 45.623 45.100 0.158 0.000 0.787 278 G HN 0.479 nan 8.290 nan 0.000 0.534 279 G N 1.026 109.871 108.800 0.075 0.000 2.556 279 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.220 279 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.220 279 G C 1.168 175.973 174.900 -0.158 0.000 1.156 279 G CA 0.630 45.748 45.100 0.031 0.000 0.766 279 G HN 0.409 nan 8.290 nan 0.000 0.583 280 F N -0.329 119.576 119.950 -0.076 0.000 2.639 280 F HA 0.429 4.952 4.527 -0.006 0.000 0.300 280 F C 1.593 177.385 175.800 -0.013 0.000 1.109 280 F CA -0.440 57.521 58.000 -0.065 0.000 1.335 280 F CB 0.679 39.637 39.000 -0.071 0.000 1.014 280 F HN 0.017 nan 8.300 nan 0.000 0.537 281 I N -1.621 118.870 120.570 -0.133 0.000 3.873 281 I HA 0.000 4.167 4.170 -0.005 0.000 0.284 281 I C 1.842 177.703 176.117 -0.427 0.000 1.186 281 I CA 0.427 61.482 61.300 -0.409 0.000 1.362 281 I CB -0.478 36.807 38.000 -1.192 0.000 1.432 281 I HN 0.002 nan 8.210 nan 0.000 0.454 282 L N 2.057 122.999 121.223 -0.467 0.000 2.046 282 L HA -0.067 4.270 4.340 -0.005 0.000 0.208 282 L C -0.524 176.188 176.870 -0.262 0.000 1.077 282 L CA 2.447 57.005 54.840 -0.471 0.000 0.747 282 L CB -2.140 39.295 42.059 -1.040 0.000 0.896 282 L HN 0.102 nan 8.230 nan 0.000 0.432 283 P HA -0.163 nan 4.420 nan 0.000 0.220 283 P C 1.114 178.111 177.300 -0.506 0.000 1.148 283 P CA 1.475 64.297 63.100 -0.464 0.000 0.803 283 P CB -0.152 30.979 31.700 -0.947 0.000 0.782 284 W N -0.523 120.745 121.300 -0.054 0.000 2.640 284 W HA 0.246 4.905 4.660 -0.002 0.000 0.268 284 W C 2.417 178.920 176.519 -0.027 0.000 1.263 284 W CA 0.284 57.611 57.345 -0.029 0.000 1.344 284 W CB -0.962 28.487 29.460 -0.018 0.000 1.093 284 W HN -0.157 nan 8.180 nan 0.000 0.603 285 A N 0.639 123.494 122.820 0.058 0.000 1.969 285 A HA -0.201 4.116 4.320 -0.005 0.000 0.218 285 A C 1.835 179.512 177.584 0.154 0.000 1.169 285 A CA 1.776 53.813 52.037 0.001 0.000 0.635 285 A CB -0.660 18.196 19.000 -0.239 0.000 0.810 285 A HN 0.387 nan 8.150 nan 0.000 0.445 286 E N -0.253 119.999 120.200 0.086 0.000 2.072 286 E HA -0.149 4.199 4.350 -0.005 0.000 0.191 286 E C 2.129 178.796 176.600 0.111 0.000 0.985 286 E CA 0.923 57.383 56.400 0.099 0.000 0.801 286 E CB -0.043 29.691 29.700 0.057 0.000 0.750 286 E HN 0.575 nan 8.360 nan 0.000 0.452 287 R N -0.342 120.232 120.500 0.123 0.000 2.236 287 R HA -0.006 4.331 4.340 -0.005 0.000 0.208 287 R C 1.386 177.776 176.300 0.149 0.000 1.036 287 R CA 0.113 56.294 56.100 0.134 0.000 1.001 287 R CB 0.158 30.566 30.300 0.180 0.000 0.896 287 R HN 0.150 nan 8.270 nan 0.000 0.464 288 L N -0.113 121.230 121.223 0.200 0.000 2.591 288 L HA 0.195 4.532 4.340 -0.005 0.000 0.228 288 L C 0.877 177.830 176.870 0.139 0.000 1.133 288 L CA 0.844 55.811 54.840 0.211 0.000 0.880 288 L CB -0.303 41.954 42.059 0.330 0.000 1.033 288 L HN 0.405 nan 8.230 nan 0.000 0.450 289 G N -1.445 107.423 108.800 0.113 0.000 2.204 289 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.244 289 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.244 289 G C -0.078 174.779 174.900 -0.072 0.000 1.062 289 G CA -0.119 44.985 45.100 0.006 0.000 0.798 289 G HN 0.267 nan 8.290 nan 0.000 0.496 290 Y N -0.592 119.721 120.300 0.021 0.000 2.458 290 Y HA 0.550 5.097 4.550 -0.006 0.000 0.322 290 Y C -1.684 174.226 175.900 0.017 0.000 1.259 290 Y CA -2.237 55.874 58.100 0.018 0.000 1.302 290 Y CB 1.281 39.752 38.460 0.018 0.000 1.314 290 Y HN 0.021 nan 8.280 nan 0.000 0.509 291 P HA 0.126 nan 4.420 nan 0.000 0.244 291 P C -1.302 176.060 177.300 0.102 0.000 1.769 291 P CA 0.023 63.188 63.100 0.109 0.000 1.102 291 P CB -0.214 31.538 31.700 0.087 0.000 1.937 292 V N 1.439 121.412 119.914 0.097 0.000 2.409 292 V HA 0.626 4.743 4.120 -0.005 0.000 0.290 292 V C -2.752 173.398 176.094 0.093 0.000 1.017 292 V CA -2.712 59.635 62.300 0.078 0.000 0.841 292 V CB 1.654 33.507 31.823 0.051 0.000 1.003 292 V HN 0.062 nan 8.190 nan 0.000 0.426 293 P HA 0.349 nan 4.420 nan 0.000 0.271 293 P C -2.789 174.587 177.300 0.127 0.000 1.244 293 P CA -1.137 62.010 63.100 0.078 0.000 0.793 293 P CB -0.387 31.348 31.700 0.057 0.000 0.984 294 P HA 0.040 nan 4.420 nan 0.000 0.267 294 P C -0.269 177.036 177.300 0.008 0.000 1.209 294 P CA 0.340 63.429 63.100 -0.018 0.000 0.763 294 P CB -0.210 31.444 31.700 -0.078 0.000 0.816 295 F N 0.876 120.760 119.950 -0.110 0.000 2.746 295 F HA 0.262 4.786 4.527 -0.006 0.000 0.313 295 F C 0.417 176.102 175.800 -0.192 0.000 1.095 295 F CA -0.413 57.510 58.000 -0.128 0.000 1.224 295 F CB -0.184 38.749 39.000 -0.112 0.000 1.060 295 F HN 0.114 nan 8.300 nan 0.000 0.584 296 D N 0.173 120.083 120.400 -0.816 0.000 2.540 296 D HA 0.178 4.816 4.640 -0.005 0.000 0.229 296 D C 0.623 176.604 176.300 -0.532 0.000 1.258 296 D CA -0.252 53.294 54.000 -0.757 0.000 1.158 296 D CB -0.593 39.652 40.800 -0.925 0.000 1.178 296 D HN -0.048 nan 8.370 nan 0.000 0.541 297 F N -0.381 119.384 119.950 -0.308 0.000 2.789 297 F HA 0.331 4.855 4.527 -0.005 0.000 0.300 297 F C 2.303 178.002 175.800 -0.168 0.000 1.132 297 F CA -0.092 57.791 58.000 -0.195 0.000 1.404 297 F CB -0.097 38.805 39.000 -0.163 0.000 1.114 297 F HN -0.036 nan 8.300 nan 0.000 0.584 298 R N 0.180 120.639 120.500 -0.068 0.000 2.091 298 R HA -0.096 4.241 4.340 -0.005 0.000 0.238 298 R C 0.510 176.781 176.300 -0.048 0.000 1.136 298 R CA 0.757 56.814 56.100 -0.071 0.000 0.959 298 R CB -0.537 29.689 30.300 -0.124 0.000 0.856 298 R HN 0.186 nan 8.270 nan 0.000 0.437 299 L N 1.755 122.932 121.223 -0.078 0.000 2.455 299 L HA -0.017 4.320 4.340 -0.005 0.000 0.272 299 L C 1.650 178.508 176.870 -0.020 0.000 1.174 299 L CA -0.022 54.785 54.840 -0.055 0.000 0.869 299 L CB 0.767 42.777 42.059 -0.081 0.000 1.130 299 L HN 0.286 nan 8.230 nan 0.000 0.474 300 E N 1.806 122.005 120.200 -0.002 0.000 2.216 300 E HA -0.076 4.271 4.350 -0.005 0.000 0.192 300 E C 1.769 178.384 176.600 0.025 0.000 0.988 300 E CA 0.831 57.244 56.400 0.022 0.000 0.834 300 E CB -0.008 29.703 29.700 0.019 0.000 0.772 300 E HN 0.814 nan 8.360 nan 0.000 0.479 301 G N 1.259 110.062 108.800 0.004 0.000 2.448 301 G HA2 -0.092 3.865 3.960 -0.005 0.000 0.218 301 G HA3 -0.092 3.865 3.960 -0.005 0.000 0.218 301 G C 0.664 175.557 174.900 -0.012 0.000 1.135 301 G CA 0.306 45.408 45.100 0.004 0.000 0.784 301 G HN 0.161 nan 8.290 nan 0.000 0.543 302 V N 2.401 122.286 119.914 -0.048 0.000 2.425 302 V HA 0.113 4.231 4.120 -0.005 0.000 0.276 302 V C 1.645 177.724 176.094 -0.025 0.000 1.017 302 V CA 1.081 63.310 62.300 -0.119 0.000 1.062 302 V CB 0.524 32.172 31.823 -0.291 0.000 0.997 302 V HN 0.458 nan 8.190 nan 0.000 0.476 303 T N 0.373 114.949 114.554 0.037 0.000 3.037 303 T HA 0.144 4.491 4.350 -0.005 0.000 0.252 303 T C 0.673 175.545 174.700 0.286 0.000 1.073 303 T CA 0.478 62.690 62.100 0.187 0.000 1.091 303 T CB 0.231 69.207 68.868 0.180 0.000 0.935 303 T HN 0.747 nan 8.240 nan 0.000 0.488 304 S N -0.151 115.627 115.700 0.129 0.000 2.579 304 S HA 0.734 5.201 4.470 -0.005 0.000 0.272 304 S C -1.545 172.875 174.600 -0.300 0.000 1.141 304 S CA -0.776 57.447 58.200 0.039 0.000 0.843 304 S CB 2.281 65.534 63.200 0.087 0.000 1.122 304 S HN 0.175 nan 8.310 nan 0.000 0.468 305 V N 1.803 121.542 119.914 -0.291 0.000 2.888 305 V HA 0.789 4.906 4.120 -0.005 0.000 0.309 305 V C -0.483 175.523 176.094 -0.147 0.000 1.114 305 V CA -0.550 61.499 62.300 -0.417 0.000 0.940 305 V CB 2.166 33.728 31.823 -0.436 0.000 1.021 305 V HN 1.226 nan 8.190 nan 0.000 0.426 306 S N 2.264 117.903 115.700 -0.102 0.000 2.503 306 S HA 0.969 5.436 4.470 -0.005 0.000 0.301 306 S C -0.483 174.144 174.600 0.045 0.000 1.087 306 S CA -0.313 57.917 58.200 0.050 0.000 1.042 306 S CB 2.089 65.385 63.200 0.161 0.000 1.043 306 S HN 1.656 nan 8.310 nan 0.000 0.489 307 A N 1.733 124.596 122.820 0.072 0.000 2.486 307 A HA 0.688 5.005 4.320 -0.005 0.000 0.300 307 A C -1.693 175.965 177.584 0.124 0.000 1.048 307 A CA -0.846 51.276 52.037 0.142 0.000 0.696 307 A CB 1.268 20.389 19.000 0.201 0.000 1.278 307 A HN 0.725 nan 8.150 nan 0.000 0.405 308 D N 2.169 122.624 120.400 0.092 0.000 2.359 308 D HA 0.353 4.990 4.640 -0.005 0.000 0.230 308 D C 1.471 177.645 176.300 -0.211 0.000 1.118 308 D CA 0.479 54.423 54.000 -0.092 0.000 0.844 308 D CB 1.472 42.228 40.800 -0.073 0.000 1.059 308 D HN 0.603 nan 8.370 nan 0.000 0.493 309 T N -1.070 113.323 114.554 -0.269 0.000 3.035 309 T HA -0.158 4.189 4.350 -0.005 0.000 0.268 309 T C 1.347 175.881 174.700 -0.275 0.000 1.109 309 T CA 0.895 62.729 62.100 -0.444 0.000 1.119 309 T CB -0.392 68.364 68.868 -0.186 0.000 0.900 309 T HN 0.651 nan 8.240 nan 0.000 0.503 310 H N -0.876 118.030 119.070 -0.274 0.000 2.592 310 H HA 0.693 5.246 4.556 -0.005 0.000 0.265 310 H C 1.737 176.834 175.328 -0.386 0.000 0.955 310 H CA -0.147 55.765 56.048 -0.227 0.000 1.175 310 H CB 0.091 29.774 29.762 -0.130 0.000 1.433 310 H HN 0.439 nan 8.280 nan 0.000 0.537 311 A N 1.349 124.010 122.820 -0.265 0.000 3.129 311 A HA 0.082 4.399 4.320 -0.005 0.000 0.200 311 A C 1.001 177.861 177.584 -1.207 0.000 1.924 311 A CA 0.023 51.383 52.037 -1.129 0.000 0.781 311 A CB -1.035 17.495 19.000 -0.783 0.000 1.283 311 A HN 0.395 nan 8.150 nan 0.000 0.467 312 Y N 0.681 120.552 120.300 -0.714 0.000 2.471 312 Y HA 0.195 4.741 4.550 -0.006 0.000 0.286 312 Y C 2.178 177.476 175.900 -1.004 0.000 1.188 312 Y CA 0.244 57.888 58.100 -0.760 0.000 1.286 312 Y CB -0.049 38.253 38.460 -0.262 0.000 1.072 312 Y HN 0.471 nan 8.280 nan 0.000 0.517 313 G N -1.896 106.378 108.800 -0.877 0.000 2.777 313 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.211 313 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.211 313 G C -0.006 174.754 174.900 -0.233 0.000 1.149 313 G CA 0.141 44.689 45.100 -0.920 0.000 0.785 313 G HN 0.533 nan 8.290 nan 0.000 0.536 314 Y N -1.293 119.016 120.300 0.015 0.000 4.490 314 Y HA -0.230 4.317 4.550 -0.005 0.000 0.233 314 Y C 1.734 177.751 175.900 0.196 0.000 1.101 314 Y CA -0.372 57.811 58.100 0.137 0.000 2.010 314 Y CB -1.939 36.617 38.460 0.159 0.000 1.622 314 Y HN 0.343 nan 8.280 nan 0.000 0.675 315 G N -0.155 108.728 108.800 0.139 0.000 2.611 315 G HA2 0.576 4.534 3.960 -0.005 0.000 0.273 315 G HA3 0.576 4.534 3.960 -0.005 0.000 0.273 315 G C 0.279 175.238 174.900 0.099 0.000 1.305 315 G CA -0.141 45.023 45.100 0.107 0.000 1.010 315 G HN 0.751 nan 8.290 nan 0.000 0.509 316 A N -0.500 122.348 122.820 0.048 0.000 2.279 316 A HA 0.580 4.897 4.320 -0.005 0.000 0.303 316 A C 0.507 178.118 177.584 0.044 0.000 1.108 316 A CA -0.616 51.430 52.037 0.015 0.000 0.830 316 A CB 0.587 19.570 19.000 -0.029 0.000 1.106 316 A HN 0.500 nan 8.150 nan 0.000 0.493 317 K N 0.182 120.582 120.400 0.000 0.000 2.448 317 K HA 0.325 4.642 4.320 -0.005 0.000 0.278 317 K C 0.805 177.481 176.600 0.127 0.000 1.009 317 K CA 1.229 57.534 56.287 0.030 0.000 0.995 317 K CB 0.452 32.902 32.500 -0.083 0.000 0.917 317 K HN 1.587 nan 8.250 nan 0.000 0.481 318 G N 1.447 110.436 108.800 0.314 0.000 2.145 318 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.145 318 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.145 318 G C -0.079 174.846 174.900 0.042 0.000 1.017 318 G CA 0.035 45.224 45.100 0.148 0.000 0.682 318 G HN 0.692 nan 8.290 nan 0.000 0.504 319 T N -2.423 112.107 114.554 -0.041 0.000 2.896 319 T HA 0.862 5.209 4.350 -0.005 0.000 0.297 319 T C -0.556 173.962 174.700 -0.302 0.000 1.108 319 T CA -0.126 61.905 62.100 -0.114 0.000 1.004 319 T CB 2.572 71.427 68.868 -0.021 0.000 1.159 319 T HN 1.447 nan 8.240 nan 0.000 0.499 320 S N -0.001 115.593 115.700 -0.176 0.000 2.597 320 S HA 0.603 5.070 4.470 -0.005 0.000 0.274 320 S C -1.930 172.648 174.600 -0.036 0.000 1.132 320 S CA -0.689 57.409 58.200 -0.171 0.000 0.835 320 S CB 1.373 64.420 63.200 -0.256 0.000 1.092 320 S HN 0.885 nan 8.310 nan 0.000 0.457 321 V N 3.145 123.070 119.914 0.019 0.000 2.495 321 V HA 0.679 4.796 4.120 -0.005 0.000 0.298 321 V C -0.572 175.547 176.094 0.042 0.000 1.031 321 V CA -0.689 61.650 62.300 0.065 0.000 0.871 321 V CB 1.492 33.391 31.823 0.127 0.000 0.988 321 V HN 0.773 nan 8.190 nan 0.000 0.432 322 I N 5.622 126.214 120.570 0.036 0.000 2.404 322 I HA 0.591 4.758 4.170 -0.005 0.000 0.293 322 I C -0.803 175.300 176.117 -0.023 0.000 0.992 322 I CA -0.252 61.037 61.300 -0.019 0.000 1.149 322 I CB 1.142 39.114 38.000 -0.046 0.000 1.315 322 I HN 0.514 nan 8.210 nan 0.000 0.446 323 L N 7.975 129.154 121.223 -0.073 0.000 2.365 323 L HA 0.510 4.848 4.340 -0.005 0.000 0.273 323 L C -1.321 175.512 176.870 -0.062 0.000 1.000 323 L CA -0.748 54.109 54.840 0.029 0.000 0.819 323 L CB 1.631 43.809 42.059 0.197 0.000 1.284 323 L HN 0.488 nan 8.230 nan 0.000 0.418 324 Y N 0.684 121.050 120.300 0.109 0.000 2.509 324 Y HA 0.381 4.928 4.550 -0.005 0.000 0.341 324 Y C 0.934 176.819 175.900 -0.025 0.000 1.038 324 Y CA -0.709 57.444 58.100 0.088 0.000 1.089 324 Y CB 1.976 40.402 38.460 -0.057 0.000 1.241 324 Y HN 0.494 nan 8.280 nan 0.000 0.468 325 R N 0.973 121.606 120.500 0.221 0.000 2.073 325 R HA 0.108 4.445 4.340 -0.005 0.000 0.229 325 R C -0.331 175.926 176.300 -0.071 0.000 1.120 325 R CA 1.133 57.235 56.100 0.003 0.000 0.967 325 R CB 0.271 30.692 30.300 0.201 0.000 0.862 325 R HN 0.708 nan 8.270 nan 0.000 0.436 326 R N -0.951 119.530 120.500 -0.031 0.000 2.807 326 R HA 0.284 4.621 4.340 -0.005 0.000 0.276 326 R C -2.222 173.978 176.300 -0.168 0.000 0.979 326 R CA -2.174 53.872 56.100 -0.090 0.000 0.928 326 R CB 1.608 31.866 30.300 -0.070 0.000 1.191 326 R HN -0.057 nan 8.270 nan 0.000 0.471 327 P HA -0.176 nan 4.420 nan 0.000 0.219 327 P C 0.525 177.371 177.300 -0.756 0.000 1.150 327 P CA 1.141 63.972 63.100 -0.449 0.000 0.814 327 P CB 0.105 31.598 31.700 -0.347 0.000 0.787 328 D N -0.841 119.297 120.400 -0.436 0.000 2.351 328 D HA -0.149 4.488 4.640 -0.005 0.000 0.216 328 D C 1.582 177.763 176.300 -0.199 0.000 0.968 328 D CA 0.769 54.594 54.000 -0.292 0.000 0.899 328 D CB -0.355 40.418 40.800 -0.045 0.000 0.907 328 D HN 0.092 nan 8.370 nan 0.000 0.514 329 L N 0.685 121.725 121.223 -0.304 0.000 2.185 329 L HA 0.120 4.457 4.340 -0.005 0.000 0.198 329 L C 2.498 178.981 176.870 -0.646 0.000 1.079 329 L CA 0.691 55.316 54.840 -0.358 0.000 0.780 329 L CB -1.157 40.689 42.059 -0.356 0.000 0.955 329 L HN 0.021 nan 8.230 nan 0.000 0.462 330 L N -0.444 120.252 121.223 -0.879 0.000 2.064 330 L HA -0.391 3.946 4.340 -0.005 0.000 0.216 330 L C 2.456 178.856 176.870 -0.784 0.000 1.077 330 L CA 2.082 56.326 54.840 -0.994 0.000 0.766 330 L CB -0.494 41.237 42.059 -0.547 0.000 0.890 330 L HN 0.533 nan 8.230 nan 0.000 0.435 331 H N -2.387 116.283 119.070 -0.666 0.000 2.489 331 H HA -0.220 4.333 4.556 -0.005 0.000 0.295 331 H C 1.638 176.643 175.328 -0.539 0.000 1.082 331 H CA 1.281 56.928 56.048 -0.668 0.000 1.295 331 H CB -0.058 29.436 29.762 -0.446 0.000 1.380 331 H HN 0.457 nan 8.280 nan 0.000 0.548 332 Y N 0.459 120.626 120.300 -0.221 0.000 2.583 332 Y HA -0.114 4.433 4.550 -0.005 0.000 0.293 332 Y C 2.577 178.404 175.900 -0.123 0.000 1.157 332 Y CA 0.484 58.516 58.100 -0.114 0.000 1.315 332 Y CB 0.232 38.656 38.460 -0.061 0.000 1.021 332 Y HN 0.284 nan 8.280 nan 0.000 0.536 333 Q N -0.645 119.077 119.800 -0.130 0.000 2.165 333 Q HA -0.061 4.276 4.340 -0.005 0.000 0.197 333 Q C -0.182 175.904 176.000 0.143 0.000 0.952 333 Q CA 0.215 56.002 55.803 -0.028 0.000 0.848 333 Q CB 0.035 28.715 28.738 -0.097 0.000 0.931 333 Q HN 0.246 nan 8.270 nan 0.000 0.470 334 Y N 0.639 120.988 120.300 0.082 0.000 2.811 334 Y HA -0.006 4.541 4.550 -0.005 0.000 0.334 334 Y C -0.231 175.759 175.900 0.149 0.000 1.247 334 Y CA -0.381 57.780 58.100 0.101 0.000 1.526 334 Y CB -0.271 38.196 38.460 0.010 0.000 1.284 334 Y HN 0.117 nan 8.280 nan 0.000 0.586 335 F N 4.757 124.843 119.950 0.226 0.000 2.420 335 F HA 0.690 5.214 4.527 -0.005 0.000 0.342 335 F C -0.881 175.006 175.800 0.144 0.000 1.113 335 F CA -1.158 56.928 58.000 0.144 0.000 1.059 335 F CB 0.421 39.485 39.000 0.107 0.000 1.128 335 F HN 0.299 nan 8.300 nan 0.000 0.475 336 I N 5.469 125.525 120.570 -0.857 0.000 2.619 336 I HA 0.633 4.800 4.170 -0.005 0.000 0.292 336 I C -1.066 174.599 176.117 -0.755 0.000 1.100 336 I CA -1.102 59.828 61.300 -0.616 0.000 1.043 336 I CB 2.058 39.929 38.000 -0.215 0.000 1.239 336 I HN 0.767 nan 8.210 nan 0.000 0.420 337 A N 3.600 126.181 122.820 -0.400 0.000 2.343 337 A HA 0.827 5.144 4.320 -0.005 0.000 0.308 337 A C 0.132 177.754 177.584 0.064 0.000 1.092 337 A CA -0.235 51.718 52.037 -0.140 0.000 0.751 337 A CB 1.632 20.621 19.000 -0.018 0.000 1.203 337 A HN 0.896 nan 8.150 nan 0.000 0.452 338 A N 1.544 124.399 122.820 0.059 0.000 2.229 338 A HA 0.218 4.535 4.320 -0.005 0.000 0.211 338 A C 0.911 178.565 177.584 0.116 0.000 1.193 338 A CA 0.909 52.999 52.037 0.089 0.000 0.879 338 A CB 0.094 19.117 19.000 0.039 0.000 0.911 338 A HN 0.737 nan 8.150 nan 0.000 0.492 339 D N -1.946 118.531 120.400 0.129 0.000 2.340 339 D HA -0.019 4.618 4.640 -0.005 0.000 0.217 339 D C 0.151 176.568 176.300 0.196 0.000 1.081 339 D CA -0.296 53.779 54.000 0.125 0.000 0.842 339 D CB -0.205 40.653 40.800 0.096 0.000 0.934 339 D HN 0.440 nan 8.370 nan 0.000 0.511 340 W N 2.751 124.065 121.300 0.023 0.000 2.316 340 W HA 0.337 4.994 4.660 -0.005 0.000 0.311 340 W C -1.931 174.597 176.519 0.015 0.000 1.217 340 W CA -2.554 54.802 57.345 0.018 0.000 1.199 340 W CB 1.305 30.778 29.460 0.021 0.000 1.202 340 W HN -0.247 nan 8.180 nan 0.000 0.528 341 P HA -0.071 nan 4.420 nan 0.000 0.226 341 P C 1.413 178.259 177.300 -0.756 0.000 1.146 341 P CA 1.615 64.455 63.100 -0.435 0.000 0.773 341 P CB 0.096 31.602 31.700 -0.323 0.000 0.772 342 G N -1.564 106.233 108.800 -1.673 0.000 2.920 342 G HA2 0.362 4.319 3.960 -0.005 0.000 0.208 342 G HA3 0.362 4.319 3.960 -0.005 0.000 0.208 342 G C 0.775 175.269 174.900 -0.676 0.000 1.159 342 G CA 0.396 44.426 45.100 -1.783 0.000 0.784 342 G HN 0.566 nan 8.290 nan 0.000 0.535 343 G N -0.564 108.059 108.800 -0.295 0.000 2.548 343 G HA2 -0.151 3.806 3.960 -0.005 0.000 0.208 343 G HA3 -0.151 3.806 3.960 -0.005 0.000 0.208 343 G C -0.335 174.700 174.900 0.224 0.000 1.308 343 G CA -0.642 44.461 45.100 0.005 0.000 0.924 343 G HN 0.526 nan 8.290 nan 0.000 0.540 344 L N 0.365 121.713 121.223 0.208 0.000 2.410 344 L HA 0.553 4.890 4.340 -0.005 0.000 0.273 344 L C -0.056 177.033 176.870 0.367 0.000 1.144 344 L CA -0.195 54.801 54.840 0.260 0.000 0.863 344 L CB 0.678 42.857 42.059 0.199 0.000 1.140 344 L HN 0.620 nan 8.230 nan 0.000 0.463 345 Y N 5.480 125.912 120.300 0.220 0.000 2.396 345 Y HA 0.573 5.120 4.550 -0.004 0.000 0.332 345 Y C -0.991 174.967 175.900 0.097 0.000 1.034 345 Y CA -1.206 56.965 58.100 0.118 0.000 1.057 345 Y CB 1.442 40.018 38.460 0.194 0.000 1.220 345 Y HN 0.418 nan 8.280 nan 0.000 0.440 346 F N 2.413 122.141 119.950 -0.369 0.000 2.613 346 F HA 0.890 5.414 4.527 -0.005 0.000 0.310 346 F C -1.333 174.261 175.800 -0.345 0.000 1.085 346 F CA -0.938 56.904 58.000 -0.263 0.000 0.945 346 F CB 1.851 40.720 39.000 -0.218 0.000 1.298 346 F HN 0.399 nan 8.300 nan 0.000 0.455 347 S N 0.640 116.412 115.700 0.120 0.000 2.543 347 S HA 0.549 5.016 4.470 -0.005 0.000 0.271 347 S C -2.880 171.857 174.600 0.228 0.000 1.148 347 S CA -1.280 56.967 58.200 0.078 0.000 0.914 347 S CB 2.193 65.389 63.200 -0.006 0.000 1.096 347 S HN 0.418 nan 8.310 nan 0.000 0.471 348 P HA 0.039 nan 4.420 nan 0.000 0.217 348 P C 0.957 178.469 177.300 0.353 0.000 1.151 348 P CA 1.439 64.722 63.100 0.305 0.000 0.828 348 P CB -0.107 31.724 31.700 0.218 0.000 0.788 349 T N -5.068 109.647 114.554 0.268 0.000 2.735 349 T HA 0.317 4.664 4.350 -0.005 0.000 0.262 349 T C 0.792 175.721 174.700 0.381 0.000 0.955 349 T CA -0.504 61.779 62.100 0.304 0.000 1.022 349 T CB -0.256 68.735 68.868 0.205 0.000 1.455 349 T HN -0.282 nan 8.240 nan 0.000 0.583 350 F N 1.663 121.664 119.950 0.085 0.000 2.146 350 F HA 0.394 4.919 4.527 -0.005 0.000 0.298 350 F C 2.022 177.836 175.800 0.023 0.000 1.096 350 F CA 0.219 58.255 58.000 0.060 0.000 1.275 350 F CB -1.109 37.939 39.000 0.080 0.000 1.008 350 F HN 0.727 nan 8.300 nan 0.000 0.480 351 A N -0.371 122.590 122.820 0.236 0.000 2.332 351 A HA 0.522 4.839 4.320 -0.005 0.000 0.258 351 A C 1.372 178.998 177.584 0.069 0.000 1.087 351 A CA 0.194 52.304 52.037 0.122 0.000 0.802 351 A CB -0.111 18.947 19.000 0.095 0.000 1.042 351 A HN 0.366 nan 8.150 nan 0.000 0.489 352 G N -0.014 108.819 108.800 0.055 0.000 2.618 352 G HA2 0.274 4.231 3.960 -0.005 0.000 0.222 352 G HA3 0.274 4.231 3.960 -0.005 0.000 0.222 352 G C 0.514 175.404 174.900 -0.015 0.000 1.520 352 G CA 0.522 45.651 45.100 0.049 0.000 0.930 352 G HN 0.744 nan 8.290 nan 0.000 0.547 353 S N 1.182 116.884 115.700 0.004 0.000 2.533 353 S HA 0.445 4.912 4.470 -0.005 0.000 0.282 353 S C 0.062 174.653 174.600 -0.015 0.000 1.304 353 S CA 0.023 58.211 58.200 -0.021 0.000 1.063 353 S CB 0.743 63.950 63.200 0.012 0.000 0.881 353 S HN 0.336 nan 8.310 nan 0.000 0.493 354 R N 2.263 122.739 120.500 -0.040 0.000 2.892 354 R HA 0.448 4.785 4.340 -0.005 0.000 0.265 354 R C -3.014 173.255 176.300 -0.051 0.000 1.025 354 R CA -2.450 53.635 56.100 -0.025 0.000 0.982 354 R CB 0.793 31.083 30.300 -0.017 0.000 1.185 354 R HN 0.274 nan 8.270 nan 0.000 0.484 355 P HA 0.104 nan 4.420 nan 0.000 0.273 355 P C 0.523 177.792 177.300 -0.052 0.000 1.428 355 P CA -0.029 63.055 63.100 -0.026 0.000 0.995 355 P CB 0.701 32.430 31.700 0.048 0.000 1.286 356 G N 3.288 112.001 108.800 -0.144 0.000 2.432 356 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.219 356 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.219 356 G C 1.441 176.296 174.900 -0.074 0.000 1.135 356 G CA 0.748 45.769 45.100 -0.132 0.000 0.767 356 G HN 0.471 nan 8.290 nan 0.000 0.550 357 A N 0.619 123.359 122.820 -0.133 0.000 1.972 357 A HA 0.094 4.411 4.320 -0.005 0.000 0.219 357 A C 2.370 179.974 177.584 0.033 0.000 1.169 357 A CA 1.114 53.072 52.037 -0.132 0.000 0.635 357 A CB -0.297 18.424 19.000 -0.465 0.000 0.810 357 A HN 0.373 nan 8.150 nan 0.000 0.446 358 L N -0.657 120.618 121.223 0.087 0.000 2.141 358 L HA -0.106 4.231 4.340 -0.005 0.000 0.209 358 L C 2.646 179.556 176.870 0.066 0.000 1.094 358 L CA 1.247 56.142 54.840 0.092 0.000 0.763 358 L CB -0.506 41.605 42.059 0.086 0.000 0.908 358 L HN 0.302 nan 8.230 nan 0.000 0.437 359 S N 0.192 115.934 115.700 0.069 0.000 2.402 359 S HA -0.104 4.363 4.470 -0.005 0.000 0.229 359 S C 2.209 176.876 174.600 0.112 0.000 1.021 359 S CA 1.112 59.375 58.200 0.106 0.000 0.974 359 S CB -0.107 63.167 63.200 0.122 0.000 0.800 359 S HN 0.494 nan 8.310 nan 0.000 0.484 360 A N 1.697 124.540 122.820 0.038 0.000 1.898 360 A HA -0.109 4.208 4.320 -0.005 0.000 0.216 360 A C 2.446 179.972 177.584 -0.097 0.000 1.181 360 A CA 2.044 53.964 52.037 -0.195 0.000 0.620 360 A CB -1.439 17.441 19.000 -0.200 0.000 0.819 360 A HN 0.619 nan 8.150 nan 0.000 0.442 361 T N -2.094 112.435 114.554 -0.040 0.000 2.833 361 T HA 0.055 4.402 4.350 -0.005 0.000 0.269 361 T C 1.873 176.583 174.700 0.017 0.000 1.054 361 T CA 1.700 63.767 62.100 -0.055 0.000 1.135 361 T CB -0.497 68.347 68.868 -0.041 0.000 0.869 361 T HN 0.527 nan 8.240 nan 0.000 0.466 362 A N 0.531 123.395 122.820 0.073 0.000 1.873 362 A HA 0.074 4.391 4.320 -0.005 0.000 0.215 362 A C 2.063 179.753 177.584 0.175 0.000 1.186 362 A CA 1.335 53.438 52.037 0.109 0.000 0.616 362 A CB -1.458 17.606 19.000 0.108 0.000 0.823 362 A HN 0.757 nan 8.150 nan 0.000 0.442 363 W N 0.736 122.026 121.300 -0.018 0.000 2.333 363 W HA -0.162 4.497 4.660 -0.002 0.000 0.316 363 W C 2.447 178.956 176.519 -0.016 0.000 1.215 363 W CA 2.526 59.862 57.345 -0.014 0.000 1.278 363 W CB -0.241 29.136 29.460 -0.139 0.000 1.154 363 W HN 0.345 nan 8.180 nan 0.000 0.486 364 A N 0.544 123.427 122.820 0.105 0.000 1.933 364 A HA -0.064 4.253 4.320 -0.005 0.000 0.218 364 A C 2.062 179.705 177.584 0.099 0.000 1.175 364 A CA 2.500 54.537 52.037 -0.000 0.000 0.628 364 A CB -1.517 17.472 19.000 -0.018 0.000 0.814 364 A HN 0.442 nan 8.150 nan 0.000 0.444 365 A N -0.535 122.364 122.820 0.131 0.000 1.930 365 A HA -0.069 4.248 4.320 -0.005 0.000 0.217 365 A C 2.239 179.934 177.584 0.184 0.000 1.175 365 A CA 1.665 53.844 52.037 0.237 0.000 0.627 365 A CB -0.519 18.642 19.000 0.269 0.000 0.815 365 A HN 0.536 nan 8.150 nan 0.000 0.443 366 M N -0.612 119.089 119.600 0.168 0.000 2.175 366 M HA -0.061 4.416 4.480 -0.005 0.000 0.264 366 M C 2.016 178.366 176.300 0.083 0.000 1.063 366 M CA 1.247 56.702 55.300 0.258 0.000 1.119 366 M CB -0.473 32.289 32.600 0.271 0.000 1.377 366 M HN 0.344 nan 8.290 nan 0.000 0.415 367 L N -0.253 120.893 121.223 -0.128 0.000 2.109 367 L HA -0.121 4.216 4.340 -0.005 0.000 0.207 367 L C 2.770 179.565 176.870 -0.125 0.000 1.086 367 L CA 1.347 56.065 54.840 -0.203 0.000 0.760 367 L CB -0.706 41.063 42.059 -0.485 0.000 0.910 367 L HN 0.407 nan 8.230 nan 0.000 0.437 368 S N -0.515 115.134 115.700 -0.085 0.000 2.453 368 S HA -0.062 4.405 4.470 -0.005 0.000 0.231 368 S C 1.769 176.280 174.600 -0.148 0.000 1.005 368 S CA 0.631 58.749 58.200 -0.137 0.000 0.949 368 S CB -0.146 62.940 63.200 -0.191 0.000 0.774 368 S HN 0.344 nan 8.310 nan 0.000 0.510 369 L N 0.763 121.900 121.223 -0.143 0.000 2.262 369 L HA 0.380 4.718 4.340 -0.005 0.000 0.197 369 L C 1.625 178.371 176.870 -0.206 0.000 1.073 369 L CA 0.571 55.250 54.840 -0.268 0.000 0.800 369 L CB -1.073 40.633 42.059 -0.588 0.000 0.987 369 L HN 0.601 nan 8.230 nan 0.000 0.470 370 G N 0.262 109.022 108.800 -0.067 0.000 2.894 370 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.247 370 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.247 370 G C 0.385 175.291 174.900 0.010 0.000 1.442 370 G CA 0.226 45.346 45.100 0.033 0.000 0.897 370 G HN 0.367 nan 8.290 nan 0.000 0.550 371 E N -0.061 120.144 120.200 0.008 0.000 2.219 371 E HA -0.151 4.197 4.350 -0.005 0.000 0.198 371 E C 2.242 178.650 176.600 -0.320 0.000 0.998 371 E CA 1.511 57.784 56.400 -0.211 0.000 0.818 371 E CB 0.030 29.751 29.700 0.036 0.000 0.741 371 E HN 0.680 nan 8.360 nan 0.000 0.477 372 E N -0.145 119.950 120.200 -0.176 0.000 2.028 372 E HA -0.121 4.226 4.350 -0.005 0.000 0.191 372 E C 2.241 178.706 176.600 -0.224 0.000 0.988 372 E CA 0.876 57.177 56.400 -0.165 0.000 0.799 372 E CB -0.193 29.443 29.700 -0.107 0.000 0.755 372 E HN 0.298 nan 8.360 nan 0.000 0.447 373 G N -0.262 108.382 108.800 -0.260 0.000 2.450 373 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.220 373 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.220 373 G C 1.130 175.797 174.900 -0.389 0.000 1.130 373 G CA 0.801 45.708 45.100 -0.322 0.000 0.760 373 G HN 0.259 nan 8.290 nan 0.000 0.557 374 Y N -0.816 119.262 120.300 -0.371 0.000 2.206 374 Y HA 0.081 4.628 4.550 -0.004 0.000 0.292 374 Y C 2.638 178.186 175.900 -0.587 0.000 1.123 374 Y CA 0.032 57.813 58.100 -0.532 0.000 1.142 374 Y CB -0.146 37.655 38.460 -1.098 0.000 1.006 374 Y HN 0.088 nan 8.280 nan 0.000 0.518 375 L N 0.809 121.737 121.223 -0.492 0.000 2.042 375 L HA -0.262 4.075 4.340 -0.005 0.000 0.210 375 L C 1.797 178.613 176.870 -0.090 0.000 1.076 375 L CA 2.050 56.773 54.840 -0.195 0.000 0.749 375 L CB -1.079 40.904 42.059 -0.128 0.000 0.893 375 L HN 0.264 nan 8.230 nan 0.000 0.432 376 D N -1.262 119.062 120.400 -0.126 0.000 2.077 376 D HA -0.147 4.490 4.640 -0.005 0.000 0.196 376 D C 2.162 178.409 176.300 -0.088 0.000 0.986 376 D CA 1.437 55.380 54.000 -0.094 0.000 0.829 376 D CB 0.041 40.770 40.800 -0.117 0.000 0.983 376 D HN 0.316 nan 8.370 nan 0.000 0.453 377 A N -0.448 122.299 122.820 -0.120 0.000 1.873 377 A HA -0.219 4.098 4.320 -0.005 0.000 0.218 377 A C 2.407 179.978 177.584 -0.022 0.000 1.193 377 A CA 2.532 54.506 52.037 -0.104 0.000 0.629 377 A CB -1.326 17.592 19.000 -0.137 0.000 0.826 377 A HN 0.362 nan 8.150 nan 0.000 0.447 378 T N -0.942 113.618 114.554 0.010 0.000 2.759 378 T HA -0.170 4.177 4.350 -0.005 0.000 0.269 378 T C 2.054 176.718 174.700 -0.060 0.000 1.042 378 T CA 1.517 63.597 62.100 -0.034 0.000 1.140 378 T CB -0.245 68.650 68.868 0.046 0.000 0.864 378 T HN 0.533 nan 8.240 nan 0.000 0.455 379 R N 0.865 121.360 120.500 -0.008 0.000 2.066 379 R HA -0.008 4.329 4.340 -0.005 0.000 0.232 379 R C 2.523 178.831 176.300 0.014 0.000 1.131 379 R CA 1.228 57.344 56.100 0.027 0.000 0.955 379 R CB -0.090 30.237 30.300 0.044 0.000 0.851 379 R HN 0.320 nan 8.270 nan 0.000 0.432 380 R N 0.025 120.520 120.500 -0.008 0.000 2.120 380 R HA -0.075 4.262 4.340 -0.005 0.000 0.234 380 R C 2.284 178.589 176.300 0.007 0.000 1.123 380 R CA 1.392 57.489 56.100 -0.006 0.000 0.975 380 R CB -0.210 30.070 30.300 -0.033 0.000 0.866 380 R HN 0.328 nan 8.270 nan 0.000 0.446 381 I N 0.458 121.024 120.570 -0.006 0.000 2.235 381 I HA -0.228 3.939 4.170 -0.005 0.000 0.241 381 I C 2.095 178.212 176.117 -0.000 0.000 1.085 381 I CA 1.102 62.409 61.300 0.012 0.000 1.378 381 I CB -0.164 37.817 38.000 -0.030 0.000 1.076 381 I HN 0.111 nan 8.210 nan 0.000 0.415 382 L N 0.500 121.681 121.223 -0.069 0.000 2.191 382 L HA -0.232 4.105 4.340 -0.005 0.000 0.212 382 L C 2.640 179.537 176.870 0.044 0.000 1.103 382 L CA 1.236 56.029 54.840 -0.077 0.000 0.769 382 L CB -0.563 41.310 42.059 -0.311 0.000 0.908 382 L HN 0.406 nan 8.230 nan 0.000 0.438 383 Q N 0.604 120.443 119.800 0.065 0.000 2.046 383 Q HA -0.188 4.150 4.340 -0.005 0.000 0.200 383 Q C 2.317 178.352 176.000 0.059 0.000 0.975 383 Q CA 1.831 57.684 55.803 0.083 0.000 0.836 383 Q CB -0.172 28.607 28.738 0.067 0.000 0.896 383 Q HN 0.384 nan 8.270 nan 0.000 0.428 384 A N 0.926 123.774 122.820 0.048 0.000 1.940 384 A HA -0.118 4.199 4.320 -0.005 0.000 0.219 384 A C 2.301 179.897 177.584 0.020 0.000 1.176 384 A CA 1.773 53.834 52.037 0.040 0.000 0.631 384 A CB -1.119 17.914 19.000 0.055 0.000 0.814 384 A HN 0.624 nan 8.150 nan 0.000 0.446 385 A N 0.212 123.051 122.820 0.030 0.000 1.835 385 A HA -0.173 4.144 4.320 -0.005 0.000 0.215 385 A C 1.776 179.370 177.584 0.017 0.000 1.199 385 A CA 1.901 53.947 52.037 0.016 0.000 0.615 385 A CB -0.887 18.149 19.000 0.061 0.000 0.838 385 A HN 0.406 nan 8.150 nan 0.000 0.444 386 D N -1.010 119.423 120.400 0.055 0.000 2.203 386 D HA -0.166 4.471 4.640 -0.005 0.000 0.199 386 D C 2.036 178.360 176.300 0.040 0.000 0.997 386 D CA 1.158 55.196 54.000 0.064 0.000 0.863 386 D CB -0.229 40.637 40.800 0.110 0.000 0.928 386 D HN 0.417 nan 8.370 nan 0.000 0.458 387 R N 0.061 120.583 120.500 0.036 0.000 2.119 387 R HA 0.013 4.350 4.340 -0.005 0.000 0.222 387 R C 2.273 178.588 176.300 0.025 0.000 1.088 387 R CA 0.364 56.484 56.100 0.033 0.000 0.984 387 R CB -0.284 30.038 30.300 0.037 0.000 0.884 387 R HN 0.269 nan 8.270 nan 0.000 0.447 388 L N 1.038 122.262 121.223 0.003 0.000 2.131 388 L HA -0.081 4.256 4.340 -0.005 0.000 0.206 388 L C 1.919 178.792 176.870 0.006 0.000 1.087 388 L CA 1.387 56.222 54.840 -0.009 0.000 0.767 388 L CB -0.078 41.905 42.059 -0.127 0.000 0.917 388 L HN 0.024 nan 8.230 nan 0.000 0.441 389 K N 0.111 120.505 120.400 -0.011 0.000 2.097 389 K HA -0.097 4.220 4.320 -0.005 0.000 0.205 389 K C 2.115 178.717 176.600 0.003 0.000 1.050 389 K CA 1.216 57.495 56.287 -0.013 0.000 0.938 389 K CB -0.321 32.168 32.500 -0.018 0.000 0.718 389 K HN 0.451 nan 8.250 nan 0.000 0.442 390 A N 1.514 124.342 122.820 0.013 0.000 1.902 390 A HA -0.093 4.224 4.320 -0.005 0.000 0.217 390 A C 2.455 180.051 177.584 0.020 0.000 1.181 390 A CA 1.879 53.925 52.037 0.016 0.000 0.623 390 A CB -1.153 17.859 19.000 0.020 0.000 0.818 390 A HN 0.424 nan 8.150 nan 0.000 0.443 391 G N -1.036 107.783 108.800 0.032 0.000 2.443 391 G HA2 -0.003 3.954 3.960 -0.005 0.000 0.219 391 G HA3 -0.003 3.954 3.960 -0.005 0.000 0.219 391 G C 1.401 176.323 174.900 0.038 0.000 1.131 391 G CA 1.174 46.299 45.100 0.041 0.000 0.775 391 G HN 0.321 nan 8.290 nan 0.000 0.547 392 V N 0.371 120.308 119.914 0.038 0.000 2.379 392 V HA -0.037 4.080 4.120 -0.005 0.000 0.243 392 V C 2.837 178.931 176.094 -0.001 0.000 1.035 392 V CA 1.393 63.708 62.300 0.026 0.000 1.035 392 V CB -0.333 31.505 31.823 0.025 0.000 0.673 392 V HN 0.284 nan 8.190 nan 0.000 0.457 393 R N 0.636 121.133 120.500 -0.005 0.000 2.120 393 R HA -0.101 4.236 4.340 -0.005 0.000 0.234 393 R C 2.386 178.683 176.300 -0.006 0.000 1.123 393 R CA 1.348 57.442 56.100 -0.011 0.000 0.975 393 R CB -0.612 29.682 30.300 -0.010 0.000 0.866 393 R HN 0.512 nan 8.270 nan 0.000 0.446 394 A N 1.665 124.485 122.820 0.000 0.000 1.940 394 A HA -0.102 4.215 4.320 -0.005 0.000 0.219 394 A C 1.234 178.817 177.584 -0.003 0.000 1.176 394 A CA 0.848 52.886 52.037 0.001 0.000 0.631 394 A CB -0.396 18.608 19.000 0.007 0.000 0.814 394 A HN 0.151 nan 8.150 nan 0.000 0.446 395 I N 0.493 121.060 120.570 -0.004 0.000 2.471 395 I HA 0.087 4.254 4.170 -0.005 0.000 0.286 395 I C -1.445 174.665 176.117 -0.011 0.000 1.079 395 I CA -1.670 59.625 61.300 -0.009 0.000 1.398 395 I CB 1.249 39.241 38.000 -0.014 0.000 1.403 395 I HN 0.076 nan 8.210 nan 0.000 0.530 396 P HA -0.137 nan 4.420 nan 0.000 0.214 396 P C 1.307 178.599 177.300 -0.013 0.000 1.163 396 P CA 1.287 64.381 63.100 -0.011 0.000 0.883 396 P CB 0.207 31.902 31.700 -0.008 0.000 0.788 397 S N -0.913 114.779 115.700 -0.013 0.000 2.461 397 S HA 0.031 4.498 4.470 -0.005 0.000 0.228 397 S C 0.939 175.526 174.600 -0.022 0.000 1.005 397 S CA 0.518 58.709 58.200 -0.015 0.000 0.942 397 S CB -0.662 62.532 63.200 -0.011 0.000 0.776 397 S HN 0.037 nan 8.310 nan 0.000 0.514 398 L N 2.277 123.485 121.223 -0.024 0.000 2.375 398 L HA 0.437 4.774 4.340 -0.005 0.000 0.271 398 L C 0.070 176.912 176.870 -0.047 0.000 1.107 398 L CA -0.553 54.264 54.840 -0.038 0.000 0.806 398 L CB 0.797 42.836 42.059 -0.033 0.000 1.146 398 L HN 0.155 nan 8.230 nan 0.000 0.447 399 K N 1.687 122.045 120.400 -0.069 0.000 2.443 399 K HA 0.715 5.033 4.320 -0.005 0.000 0.251 399 K C -1.226 175.308 176.600 -0.110 0.000 0.972 399 K CA -0.817 55.429 56.287 -0.070 0.000 0.833 399 K CB 2.237 34.706 32.500 -0.051 0.000 1.317 399 K HN 0.371 nan 8.250 nan 0.000 0.441 400 I N 2.284 122.794 120.570 -0.101 0.000 2.437 400 I HA 0.229 4.397 4.170 -0.005 0.000 0.298 400 I C -0.361 175.670 176.117 -0.145 0.000 0.984 400 I CA -1.189 60.027 61.300 -0.139 0.000 1.214 400 I CB 1.394 39.328 38.000 -0.111 0.000 1.365 400 I HN 0.407 nan 8.210 nan 0.000 0.469 401 L N 5.924 127.000 121.223 -0.246 0.000 2.281 401 L HA 0.418 4.755 4.340 -0.005 0.000 0.285 401 L C 0.994 177.730 176.870 -0.223 0.000 1.074 401 L CA -0.022 54.583 54.840 -0.391 0.000 0.817 401 L CB 0.322 41.852 42.059 -0.881 0.000 1.168 401 L HN 0.953 nan 8.230 nan 0.000 0.434 402 G N 3.777 112.618 108.800 0.067 0.000 2.598 402 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.269 402 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.269 402 G C -0.334 174.569 174.900 0.004 0.000 1.289 402 G CA -0.030 45.133 45.100 0.105 0.000 0.926 402 G HN 0.734 nan 8.290 nan 0.000 0.567 403 D N 1.535 121.934 120.400 -0.003 0.000 2.434 403 D HA 0.586 5.223 4.640 -0.005 0.000 0.275 403 D C -2.060 174.215 176.300 -0.041 0.000 1.172 403 D CA -1.148 52.841 54.000 -0.018 0.000 0.916 403 D CB 0.772 41.573 40.800 0.002 0.000 1.041 403 D HN 0.299 nan 8.370 nan 0.000 0.501 404 P HA 0.228 nan 4.420 nan 0.000 0.277 404 P C 0.540 177.791 177.300 -0.083 0.000 1.240 404 P CA -0.485 62.530 63.100 -0.142 0.000 0.798 404 P CB 1.498 33.073 31.700 -0.208 0.000 0.979 405 L N 0.330 121.510 121.223 -0.070 0.000 2.221 405 L HA 0.177 4.514 4.340 -0.005 0.000 0.202 405 L C 1.482 178.453 176.870 0.169 0.000 1.074 405 L CA 1.054 55.945 54.840 0.084 0.000 0.795 405 L CB -0.314 41.872 42.059 0.212 0.000 0.960 405 L HN 0.666 nan 8.230 nan 0.000 0.458 406 W N -3.744 117.451 121.300 -0.176 0.000 1.686 406 W HA 0.455 5.114 4.660 -0.002 0.000 0.209 406 W C -0.806 175.614 176.519 -0.164 0.000 0.828 406 W CA -0.372 56.873 57.345 -0.167 0.000 0.960 406 W CB 0.151 29.500 29.460 -0.186 0.000 0.883 406 W HN -0.383 nan 8.180 nan 0.000 0.533 407 V N 5.220 124.653 119.914 -0.802 0.000 2.304 407 V HA 0.264 4.381 4.120 -0.005 0.000 0.269 407 V C -0.096 175.684 176.094 -0.524 0.000 1.036 407 V CA -0.530 61.335 62.300 -0.726 0.000 0.840 407 V CB 0.462 31.729 31.823 -0.927 0.000 1.036 407 V HN -0.035 nan 8.190 nan 0.000 0.466 408 I N 4.414 124.745 120.570 -0.398 0.000 2.297 408 I HA 0.481 4.648 4.170 -0.005 0.000 0.291 408 I C 0.696 176.647 176.117 -0.276 0.000 1.033 408 I CA -0.486 60.638 61.300 -0.293 0.000 1.253 408 I CB 1.121 38.981 38.000 -0.233 0.000 1.396 408 I HN 0.593 nan 8.210 nan 0.000 0.476 409 A N 7.135 129.803 122.820 -0.254 0.000 2.294 409 A HA 0.511 4.828 4.320 -0.005 0.000 0.316 409 A C -0.167 177.210 177.584 -0.345 0.000 1.359 409 A CA -0.512 51.382 52.037 -0.238 0.000 0.956 409 A CB 0.678 19.617 19.000 -0.101 0.000 1.155 409 A HN 0.598 nan 8.150 nan 0.000 0.544 410 V N 2.867 122.452 119.914 -0.548 0.000 2.394 410 V HA 0.840 4.957 4.120 -0.005 0.000 0.282 410 V C 0.144 175.944 176.094 -0.490 0.000 1.031 410 V CA 0.271 62.248 62.300 -0.539 0.000 0.881 410 V CB 0.786 32.241 31.823 -0.614 0.000 0.982 410 V HN 1.351 nan 8.190 nan 0.000 0.451 411 A N 4.738 127.384 122.820 -0.290 0.000 2.389 411 A HA 0.954 5.271 4.320 -0.005 0.000 0.293 411 A C -0.310 177.195 177.584 -0.132 0.000 1.186 411 A CA -0.510 51.402 52.037 -0.209 0.000 0.828 411 A CB 2.115 21.004 19.000 -0.184 0.000 1.369 411 A HN 1.321 nan 8.150 nan 0.000 0.446 412 S N -1.324 114.314 115.700 -0.103 0.000 2.540 412 S HA 0.448 4.915 4.470 -0.005 0.000 0.275 412 S C -0.733 173.836 174.600 -0.052 0.000 1.123 412 S CA -0.570 57.591 58.200 -0.065 0.000 0.907 412 S CB 1.387 64.559 63.200 -0.046 0.000 1.081 412 S HN 0.587 nan 8.310 nan 0.000 0.476 413 D N 2.374 122.753 120.400 -0.035 0.000 2.301 413 D HA 0.073 4.711 4.640 -0.005 0.000 0.206 413 D C 1.123 177.413 176.300 -0.016 0.000 0.979 413 D CA 0.852 54.838 54.000 -0.023 0.000 0.874 413 D CB 0.438 41.227 40.800 -0.017 0.000 0.968 413 D HN 0.694 nan 8.370 nan 0.000 0.510 414 E N 0.001 120.191 120.200 -0.015 0.000 2.162 414 E HA 0.150 4.497 4.350 -0.005 0.000 0.193 414 E C 0.710 177.307 176.600 -0.005 0.000 0.953 414 E CA 0.215 56.610 56.400 -0.008 0.000 0.849 414 E CB 0.738 30.433 29.700 -0.008 0.000 0.810 414 E HN 0.105 nan 8.360 nan 0.000 0.470 415 L N 1.162 122.380 121.223 -0.008 0.000 2.400 415 L HA 0.294 4.631 4.340 -0.005 0.000 0.264 415 L C 0.180 177.045 176.870 -0.008 0.000 1.061 415 L CA -1.036 53.803 54.840 -0.001 0.000 0.799 415 L CB 0.526 42.586 42.059 0.002 0.000 1.240 415 L HN -0.056 nan 8.230 nan 0.000 0.461 416 N N 1.045 119.751 118.700 0.009 0.000 2.508 416 N HA 0.037 4.774 4.740 -0.005 0.000 0.253 416 N C 0.638 176.139 175.510 -0.014 0.000 1.145 416 N CA -0.051 53.007 53.050 0.013 0.000 0.973 416 N CB 0.403 38.931 38.487 0.068 0.000 1.305 416 N HN 0.567 nan 8.380 nan 0.000 0.506 417 I N 4.045 124.548 120.570 -0.112 0.000 2.399 417 I HA -0.253 3.914 4.170 -0.005 0.000 0.254 417 I C 0.714 176.793 176.117 -0.062 0.000 1.146 417 I CA 1.514 62.749 61.300 -0.108 0.000 1.412 417 I CB -0.310 37.572 38.000 -0.196 0.000 1.076 417 I HN 0.545 nan 8.210 nan 0.000 0.432 418 Y N -0.474 119.862 120.300 0.059 0.000 2.373 418 Y HA -0.164 4.383 4.550 -0.005 0.000 0.293 418 Y C 2.581 178.493 175.900 0.019 0.000 1.129 418 Y CA 1.302 59.425 58.100 0.038 0.000 1.226 418 Y CB -0.822 37.688 38.460 0.082 0.000 1.000 418 Y HN 0.292 nan 8.280 nan 0.000 0.549 419 Q N 0.044 119.936 119.800 0.154 0.000 2.212 419 Q HA -0.047 4.290 4.340 -0.005 0.000 0.199 419 Q C 2.143 178.152 176.000 0.015 0.000 0.950 419 Q CA 1.101 56.951 55.803 0.079 0.000 0.863 419 Q CB -0.425 28.353 28.738 0.067 0.000 0.944 419 Q HN 0.271 nan 8.270 nan 0.000 0.465 420 V N 0.965 120.881 119.914 0.004 0.000 2.252 420 V HA -0.353 3.764 4.120 -0.005 0.000 0.249 420 V C 2.407 178.409 176.094 -0.154 0.000 1.056 420 V CA 2.312 64.584 62.300 -0.048 0.000 1.022 420 V CB -0.742 31.087 31.823 0.010 0.000 0.641 420 V HN 0.567 nan 8.190 nan 0.000 0.445 421 M N 0.027 119.517 119.600 -0.185 0.000 2.106 421 M HA -0.262 4.215 4.480 -0.005 0.000 0.259 421 M C 2.176 178.368 176.300 -0.181 0.000 1.068 421 M CA 2.582 57.663 55.300 -0.364 0.000 1.100 421 M CB -0.225 32.234 32.600 -0.235 0.000 1.351 421 M HN 0.424 nan 8.290 nan 0.000 0.404 422 E N 0.402 120.573 120.200 -0.049 0.000 2.150 422 E HA -0.190 4.157 4.350 -0.005 0.000 0.193 422 E C 1.687 178.271 176.600 -0.028 0.000 0.985 422 E CA 1.463 57.861 56.400 -0.004 0.000 0.814 422 E CB -0.120 29.602 29.700 0.037 0.000 0.752 422 E HN 0.512 nan 8.360 nan 0.000 0.466 423 E N -0.289 119.878 120.200 -0.056 0.000 2.152 423 E HA -0.107 4.240 4.350 -0.005 0.000 0.192 423 E C 1.883 178.450 176.600 -0.055 0.000 0.983 423 E CA 0.796 57.163 56.400 -0.056 0.000 0.818 423 E CB -0.149 29.511 29.700 -0.067 0.000 0.758 423 E HN 0.421 nan 8.360 nan 0.000 0.467 424 M N 0.102 119.636 119.600 -0.110 0.000 2.156 424 M HA -0.009 4.468 4.480 -0.005 0.000 0.264 424 M C 2.370 178.751 176.300 0.135 0.000 1.067 424 M CA 1.052 56.310 55.300 -0.070 0.000 1.131 424 M CB -1.044 31.370 32.600 -0.312 0.000 1.368 424 M HN 0.008 nan 8.290 nan 0.000 0.416 425 A N 0.629 123.483 122.820 0.056 0.000 1.978 425 A HA -0.050 4.267 4.320 -0.005 0.000 0.220 425 A C 2.393 180.000 177.584 0.038 0.000 1.170 425 A CA 1.924 54.006 52.037 0.075 0.000 0.636 425 A CB -1.454 17.573 19.000 0.045 0.000 0.810 425 A HN 0.548 nan 8.150 nan 0.000 0.448 426 G N -0.605 108.209 108.800 0.023 0.000 2.432 426 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.219 426 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.219 426 G C 1.463 176.360 174.900 -0.006 0.000 1.135 426 G CA 0.654 45.753 45.100 -0.001 0.000 0.767 426 G HN 0.479 nan 8.290 nan 0.000 0.550 427 R N 0.058 120.592 120.500 0.056 0.000 2.317 427 R HA 0.211 4.548 4.340 -0.005 0.000 0.208 427 R C 1.576 177.773 176.300 -0.171 0.000 0.914 427 R CA 0.624 56.754 56.100 0.050 0.000 1.060 427 R CB 0.079 30.524 30.300 0.242 0.000 1.015 427 R HN 0.453 nan 8.270 nan 0.000 0.498 428 G N 0.252 108.925 108.800 -0.211 0.000 2.184 428 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.206 428 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.206 428 G C -0.630 174.028 174.900 -0.403 0.000 0.995 428 G CA -0.602 44.178 45.100 -0.533 0.000 0.651 428 G HN 0.246 nan 8.290 nan 0.000 0.511 429 W N 2.495 123.797 121.300 0.004 0.000 2.419 429 W HA 0.664 5.320 4.660 -0.005 0.000 0.312 429 W C 0.679 177.258 176.519 0.099 0.000 1.323 429 W CA -0.704 56.745 57.345 0.173 0.000 1.293 429 W CB 0.586 30.150 29.460 0.174 0.000 1.324 429 W HN -0.116 nan 8.180 nan 0.000 0.512 430 R N 5.231 125.925 120.500 0.323 0.000 2.296 430 R HA 0.351 4.688 4.340 -0.005 0.000 0.327 430 R C -0.407 176.056 176.300 0.271 0.000 1.137 430 R CA -0.356 55.886 56.100 0.237 0.000 1.020 430 R CB -0.192 30.222 30.300 0.191 0.000 1.110 430 R HN 0.533 nan 8.270 nan 0.000 0.499 431 L N 1.619 122.969 121.223 0.211 0.000 2.331 431 L HA 0.426 4.763 4.340 -0.005 0.000 0.268 431 L C 0.301 177.237 176.870 0.108 0.000 1.015 431 L CA -0.992 53.963 54.840 0.191 0.000 0.807 431 L CB 1.383 43.513 42.059 0.120 0.000 1.293 431 L HN 0.407 nan 8.230 nan 0.000 0.451 432 N N -0.313 118.427 118.700 0.066 0.000 2.426 432 N HA 0.368 5.105 4.740 -0.005 0.000 0.275 432 N C -0.286 175.114 175.510 -0.183 0.000 1.019 432 N CA -0.310 52.686 53.050 -0.089 0.000 0.941 432 N CB 1.430 39.720 38.487 -0.328 0.000 1.123 432 N HN 0.719 nan 8.380 nan 0.000 0.486 433 G N 2.428 111.055 108.800 -0.289 0.000 2.338 433 G HA2 0.431 4.388 3.960 -0.005 0.000 0.295 433 G HA3 0.431 4.388 3.960 -0.005 0.000 0.295 433 G C -0.189 174.586 174.900 -0.209 0.000 1.132 433 G CA -0.360 44.447 45.100 -0.487 0.000 0.922 433 G HN 0.385 nan 8.290 nan 0.000 0.427 434 L N 2.285 123.446 121.223 -0.104 0.000 2.365 434 L HA 0.703 5.040 4.340 -0.005 0.000 0.267 434 L C 0.659 177.575 176.870 0.077 0.000 1.033 434 L CA -1.166 53.621 54.840 -0.088 0.000 0.802 434 L CB 1.804 43.815 42.059 -0.080 0.000 1.267 434 L HN 0.803 nan 8.230 nan 0.000 0.457 435 H N -1.094 118.061 119.070 0.141 0.000 2.928 435 H HA 0.507 5.060 4.556 -0.005 0.000 0.285 435 H C -0.722 174.680 175.328 0.123 0.000 1.438 435 H CA -1.268 54.883 56.048 0.172 0.000 1.176 435 H CB 1.228 31.123 29.762 0.221 0.000 1.864 435 H HN 0.316 nan 8.280 nan 0.000 0.567 436 R N 0.531 121.216 120.500 0.308 0.000 3.158 436 R HA -0.111 4.226 4.340 -0.005 0.000 0.244 436 R C -2.603 173.829 176.300 0.220 0.000 0.900 436 R CA 0.455 56.670 56.100 0.193 0.000 0.618 436 R CB -1.879 28.515 30.300 0.156 0.000 1.061 436 R HN 0.506 nan 8.270 nan 0.000 0.471 437 P HA 0.384 nan 4.420 nan 0.000 0.283 437 P C -2.648 174.718 177.300 0.111 0.000 1.278 437 P CA -2.142 61.033 63.100 0.125 0.000 0.834 437 P CB 0.737 32.488 31.700 0.084 0.000 1.150 438 P HA 0.388 nan 4.420 nan 0.000 0.271 438 P C -0.896 176.291 177.300 -0.189 0.000 1.226 438 P CA 0.548 63.619 63.100 -0.048 0.000 0.765 438 P CB 0.126 31.723 31.700 -0.170 0.000 0.835 439 A N 3.229 125.936 122.820 -0.188 0.000 2.540 439 A HA 0.729 5.046 4.320 -0.005 0.000 0.291 439 A C -1.707 175.818 177.584 -0.099 0.000 1.083 439 A CA -0.624 51.291 52.037 -0.202 0.000 0.650 439 A CB 0.755 19.633 19.000 -0.204 0.000 1.292 439 A HN 0.425 nan 8.150 nan 0.000 0.435 440 F N -0.167 119.697 119.950 -0.142 0.000 2.563 440 F HA 0.898 5.422 4.527 -0.005 0.000 0.316 440 F C -0.546 175.226 175.800 -0.047 0.000 1.076 440 F CA -0.646 57.276 58.000 -0.129 0.000 0.921 440 F CB 1.410 40.343 39.000 -0.112 0.000 1.209 440 F HN 0.960 nan 8.300 nan 0.000 0.462 441 H N 1.747 120.819 119.070 0.003 0.000 2.679 441 H HA 0.750 5.303 4.556 -0.005 0.000 0.367 441 H C -1.956 173.402 175.328 0.051 0.000 1.162 441 H CA -2.196 53.776 56.048 -0.126 0.000 1.181 441 H CB 1.483 31.093 29.762 -0.254 0.000 1.693 441 H HN 0.847 nan 8.280 nan 0.000 0.538 442 V N 2.255 122.302 119.914 0.222 0.000 2.407 442 V HA 0.766 4.884 4.120 -0.005 0.000 0.291 442 V C -0.577 175.435 176.094 -0.136 0.000 1.018 442 V CA -0.222 62.148 62.300 0.116 0.000 0.842 442 V CB 0.567 32.373 31.823 -0.029 0.000 0.996 442 V HN 1.237 nan 8.190 nan 0.000 0.426 443 A N 7.884 130.661 122.820 -0.071 0.000 2.269 443 A HA 0.727 5.044 4.320 -0.005 0.000 0.302 443 A C -0.353 177.317 177.584 0.143 0.000 1.266 443 A CA -0.489 51.509 52.037 -0.066 0.000 0.894 443 A CB 0.198 19.204 19.000 0.010 0.000 1.147 443 A HN 0.922 nan 8.150 nan 0.000 0.537 444 L N 2.884 124.226 121.223 0.199 0.000 2.371 444 L HA 0.494 4.831 4.340 -0.005 0.000 0.272 444 L C 1.039 178.272 176.870 0.606 0.000 1.124 444 L CA -0.097 54.932 54.840 0.315 0.000 0.816 444 L CB 1.185 43.346 42.059 0.170 0.000 1.129 444 L HN 0.911 nan 8.230 nan 0.000 0.448 445 T N -1.390 113.554 114.554 0.649 0.000 2.804 445 T HA 0.344 4.691 4.350 -0.005 0.000 0.290 445 T C 0.648 175.475 174.700 0.211 0.000 1.099 445 T CA -0.864 61.489 62.100 0.423 0.000 1.011 445 T CB 0.967 69.925 68.868 0.150 0.000 1.291 445 T HN 0.206 nan 8.240 nan 0.000 0.523 446 L N 0.431 121.717 121.223 0.105 0.000 2.349 446 L HA 0.055 4.392 4.340 -0.005 0.000 0.220 446 L C 2.696 179.509 176.870 -0.094 0.000 1.130 446 L CA 1.314 56.108 54.840 -0.077 0.000 0.791 446 L CB -1.047 40.802 42.059 -0.350 0.000 0.918 446 L HN 0.586 nan 8.230 nan 0.000 0.444 447 R N -1.125 119.292 120.500 -0.137 0.000 2.189 447 R HA -0.057 4.280 4.340 -0.005 0.000 0.218 447 R C 1.451 177.586 176.300 -0.276 0.000 1.074 447 R CA 0.854 56.821 56.100 -0.223 0.000 0.991 447 R CB -0.551 29.576 30.300 -0.287 0.000 0.883 447 R HN 0.551 nan 8.270 nan 0.000 0.457 448 H N -1.367 117.728 119.070 0.042 0.000 2.551 448 H HA 0.070 4.623 4.556 -0.005 0.000 0.271 448 H C 1.438 176.783 175.328 0.027 0.000 0.984 448 H CA 0.920 56.995 56.048 0.045 0.000 1.164 448 H CB 0.588 30.385 29.762 0.058 0.000 1.437 448 H HN 0.164 nan 8.280 nan 0.000 0.550 449 T N -2.272 112.330 114.554 0.080 0.000 3.060 449 T HA 0.034 4.381 4.350 -0.005 0.000 0.249 449 T C 0.812 175.521 174.700 0.016 0.000 1.079 449 T CA -0.245 61.881 62.100 0.044 0.000 1.013 449 T CB 0.319 69.192 68.868 0.009 0.000 0.975 449 T HN 0.039 nan 8.240 nan 0.000 0.518 450 E N 2.875 123.076 120.200 0.002 0.000 2.425 450 E HA 0.228 4.575 4.350 -0.005 0.000 0.258 450 E C -2.452 174.154 176.600 0.010 0.000 1.151 450 E CA -2.171 54.224 56.400 -0.008 0.000 0.958 450 E CB -0.108 29.574 29.700 -0.029 0.000 0.968 450 E HN 0.249 nan 8.360 nan 0.000 0.451 451 P HA 0.050 nan 4.420 nan 0.000 0.263 451 P C 0.538 177.852 177.300 0.024 0.000 1.195 451 P CA 0.913 64.022 63.100 0.015 0.000 0.762 451 P CB 0.301 32.005 31.700 0.008 0.000 0.799 452 G N 1.795 110.621 108.800 0.043 0.000 2.162 452 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.260 452 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.260 452 G C 0.854 175.809 174.900 0.091 0.000 0.976 452 G CA 0.259 45.395 45.100 0.060 0.000 0.655 452 G HN 0.401 nan 8.290 nan 0.000 0.533 453 V N -0.017 119.956 119.914 0.098 0.000 2.346 453 V HA -0.098 4.019 4.120 -0.005 0.000 0.244 453 V C 2.797 179.056 176.094 0.274 0.000 1.037 453 V CA 1.848 64.246 62.300 0.163 0.000 1.029 453 V CB -0.329 31.572 31.823 0.130 0.000 0.663 453 V HN 0.301 nan 8.190 nan 0.000 0.454 454 V N 0.350 120.376 119.914 0.187 0.000 2.490 454 V HA -0.232 3.885 4.120 -0.005 0.000 0.250 454 V C 2.263 178.479 176.094 0.203 0.000 1.061 454 V CA 1.953 64.347 62.300 0.157 0.000 1.064 454 V CB -0.662 31.206 31.823 0.075 0.000 0.670 454 V HN 0.562 nan 8.190 nan 0.000 0.461 455 D N -0.033 120.467 120.400 0.167 0.000 2.084 455 D HA -0.168 4.469 4.640 -0.005 0.000 0.196 455 D C 2.307 178.713 176.300 0.177 0.000 0.985 455 D CA 1.375 55.461 54.000 0.143 0.000 0.826 455 D CB -0.249 40.613 40.800 0.103 0.000 0.978 455 D HN 0.307 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 -0.181 4.156 4.340 -0.005 0.000 0.243 456 R C 2.333 178.855 176.300 0.370 0.000 1.143 456 R CA 1.016 57.294 56.100 0.296 0.000 0.968 456 R CB -0.453 30.044 30.300 0.329 0.000 0.863 456 R HN 0.158 nan 8.270 nan 0.000 0.444 457 F N 0.861 120.932 119.950 0.201 0.000 2.075 457 F HA -0.150 4.375 4.527 -0.004 0.000 0.297 457 F C 1.777 177.449 175.800 -0.214 0.000 1.113 457 F CA 1.510 59.352 58.000 -0.263 0.000 1.218 457 F CB -0.215 38.525 39.000 -0.432 0.000 0.984 457 F HN -0.032 nan 8.300 nan 0.000 0.472 458 L N -0.036 121.238 121.223 0.085 0.000 2.083 458 L HA -0.175 4.162 4.340 -0.005 0.000 0.209 458 L C 2.792 179.613 176.870 -0.082 0.000 1.083 458 L CA 1.036 55.866 54.840 -0.015 0.000 0.752 458 L CB -1.152 40.966 42.059 0.098 0.000 0.899 458 L HN 0.285 nan 8.230 nan 0.000 0.433 459 A N -0.091 122.721 122.820 -0.013 0.000 1.877 459 A HA -0.225 4.092 4.320 -0.005 0.000 0.216 459 A C 1.913 179.472 177.584 -0.042 0.000 1.186 459 A CA 1.981 54.017 52.037 -0.002 0.000 0.620 459 A CB -0.491 18.541 19.000 0.054 0.000 0.822 459 A HN 0.336 nan 8.150 nan 0.000 0.443 460 D N -0.442 119.920 120.400 -0.062 0.000 2.269 460 D HA -0.050 4.587 4.640 -0.005 0.000 0.208 460 D C 1.801 177.954 176.300 -0.245 0.000 0.963 460 D CA 0.387 54.335 54.000 -0.087 0.000 0.864 460 D CB -0.142 40.684 40.800 0.042 0.000 0.936 460 D HN 0.400 nan 8.370 nan 0.000 0.505 461 L N 0.287 121.276 121.223 -0.389 0.000 2.095 461 L HA -0.152 4.185 4.340 -0.005 0.000 0.204 461 L C 2.166 178.919 176.870 -0.197 0.000 1.080 461 L CA 1.064 55.662 54.840 -0.404 0.000 0.759 461 L CB -0.005 41.730 42.059 -0.539 0.000 0.914 461 L HN -0.021 nan 8.230 nan 0.000 0.439 462 Q N -0.136 119.583 119.800 -0.135 0.000 2.020 462 Q HA -0.247 4.090 4.340 -0.005 0.000 0.202 462 Q C 1.701 177.667 176.000 -0.056 0.000 0.982 462 Q CA 2.143 57.903 55.803 -0.072 0.000 0.838 462 Q CB -0.069 28.643 28.738 -0.043 0.000 0.899 462 Q HN 0.446 nan 8.270 nan 0.000 0.423 463 D N 0.163 120.530 120.400 -0.054 0.000 2.182 463 D HA -0.145 4.492 4.640 -0.005 0.000 0.201 463 D C 1.576 177.850 176.300 -0.043 0.000 0.986 463 D CA 1.298 55.278 54.000 -0.035 0.000 0.847 463 D CB -0.207 40.579 40.800 -0.022 0.000 0.942 463 D HN 0.318 nan 8.370 nan 0.000 0.467 464 A N 0.221 122.996 122.820 -0.074 0.000 1.929 464 A HA -0.055 4.263 4.320 -0.005 0.000 0.216 464 A C 2.410 179.962 177.584 -0.053 0.000 1.176 464 A CA 0.764 52.754 52.037 -0.079 0.000 0.628 464 A CB -0.456 18.463 19.000 -0.136 0.000 0.816 464 A HN 0.144 nan 8.150 nan 0.000 0.444 465 V N -0.061 119.823 119.914 -0.051 0.000 2.379 465 V HA -0.185 3.932 4.120 -0.005 0.000 0.245 465 V C 3.040 179.131 176.094 -0.005 0.000 1.044 465 V CA 1.710 63.995 62.300 -0.025 0.000 1.036 465 V CB -1.210 30.597 31.823 -0.026 0.000 0.664 465 V HN 0.576 nan 8.190 nan 0.000 0.453 466 A N -0.000 122.816 122.820 -0.006 0.000 1.940 466 A HA -0.328 3.989 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 2.369 54.413 52.037 0.011 0.000 0.631 466 A CB -0.533 18.471 19.000 0.006 0.000 0.814 466 A HN 0.578 nan 8.150 nan 0.000 0.446 467 Q N -0.388 119.428 119.800 0.025 0.000 2.172 467 Q HA -0.044 4.294 4.340 -0.005 0.000 0.200 467 Q C 1.633 177.681 176.000 0.079 0.000 0.964 467 Q CA 2.009 57.835 55.803 0.038 0.000 0.855 467 Q CB -0.374 28.349 28.738 -0.025 0.000 0.918 467 Q HN 0.308 nan 8.270 nan 0.000 0.444 468 V N 0.358 120.300 119.914 0.047 0.000 2.951 468 V HA -0.011 4.106 4.120 -0.005 0.000 0.255 468 V C 2.322 178.460 176.094 0.074 0.000 1.088 468 V CA 1.461 63.796 62.300 0.058 0.000 1.109 468 V CB -0.437 31.402 31.823 0.026 0.000 0.724 468 V HN 0.340 nan 8.190 nan 0.000 0.471 469 R N 0.195 120.730 120.500 0.058 0.000 2.153 469 R HA -0.005 4.332 4.340 -0.005 0.000 0.218 469 R C 2.166 178.489 176.300 0.038 0.000 1.072 469 R CA 1.176 57.299 56.100 0.038 0.000 0.990 469 R CB -0.129 30.183 30.300 0.020 0.000 0.889 469 R HN 0.491 nan 8.270 nan 0.000 0.452 470 A N -0.070 122.805 122.820 0.091 0.000 2.016 470 A HA -0.067 4.250 4.320 -0.005 0.000 0.217 470 A C 0.009 177.486 177.584 -0.179 0.000 1.162 470 A CA 0.971 53.018 52.037 0.016 0.000 0.662 470 A CB -0.016 19.075 19.000 0.153 0.000 0.812 470 A HN 0.400 nan 8.150 nan 0.000 0.450 471 H N -1.948 117.123 119.070 0.001 0.000 2.429 471 H HA 0.324 4.878 4.556 -0.005 0.000 0.231 471 H C -2.430 172.903 175.328 0.007 0.000 1.416 471 H CA -1.905 54.145 56.048 0.004 0.000 1.443 471 H CB 0.266 30.030 29.762 0.004 0.000 1.591 471 H HN 0.156 nan 8.280 nan 0.000 0.507 472 P HA -0.159 nan 4.420 nan 0.000 0.226 472 P C 1.365 178.703 177.300 0.063 0.000 1.146 472 P CA 1.028 64.164 63.100 0.060 0.000 0.773 472 P CB 0.560 32.279 31.700 0.031 0.000 0.772 473 E N -0.290 119.955 120.200 0.074 0.000 2.371 473 E HA -0.027 4.321 4.350 -0.005 0.000 0.194 473 E C 0.766 177.407 176.600 0.069 0.000 1.012 473 E CA 0.232 56.670 56.400 0.064 0.000 0.860 473 E CB -0.363 29.372 29.700 0.058 0.000 0.811 473 E HN 0.046 nan 8.360 nan 0.000 0.502 474 K N 0.364 120.815 120.400 0.085 0.000 2.412 474 K HA 0.269 4.586 4.320 -0.005 0.000 0.281 474 K C -1.154 175.474 176.600 0.047 0.000 1.027 474 K CA 0.472 56.793 56.287 0.056 0.000 0.989 474 K CB 0.561 33.080 32.500 0.032 0.000 0.935 474 K HN 0.065 nan 8.250 nan 0.000 0.475 475 A N 3.473 126.315 122.820 0.037 0.000 2.872 475 A HA 0.231 4.548 4.320 -0.005 0.000 0.305 475 A C -0.439 177.161 177.584 0.027 0.000 1.171 475 A CA -0.752 51.311 52.037 0.044 0.000 0.782 475 A CB 0.566 19.597 19.000 0.052 0.000 1.329 475 A HN 0.753 nan 8.150 nan 0.000 0.432 476 T N -1.295 113.271 114.554 0.020 0.000 2.948 476 T HA 0.800 5.147 4.350 -0.005 0.000 0.285 476 T C 1.121 175.828 174.700 0.012 0.000 1.019 476 T CA 0.586 62.691 62.100 0.007 0.000 1.013 476 T CB 1.418 70.282 68.868 -0.007 0.000 1.117 476 T HN 2.323 nan 8.240 nan 0.000 0.533 477 G N 1.542 110.343 108.800 0.001 0.000 2.634 477 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.318 477 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.318 477 G C 0.940 175.838 174.900 -0.003 0.000 1.207 477 G CA 0.694 45.794 45.100 0.000 0.000 0.987 477 G HN 0.746 nan 8.290 nan 0.000 0.547 478 M N 1.575 121.187 119.600 0.020 0.000 2.514 478 M HA 0.254 4.731 4.480 -0.005 0.000 0.258 478 M C 2.978 179.312 176.300 0.056 0.000 1.119 478 M CA 1.582 56.885 55.300 0.005 0.000 1.111 478 M CB -1.194 31.448 32.600 0.071 0.000 1.390 478 M HN 0.795 nan 8.290 nan 0.000 0.475 479 A N 1.745 124.625 122.820 0.099 0.000 1.903 479 A HA -0.146 4.171 4.320 -0.005 0.000 0.219 479 A C -0.400 177.211 177.584 0.045 0.000 1.191 479 A CA 1.792 53.908 52.037 0.132 0.000 0.638 479 A CB -2.080 16.997 19.000 0.128 0.000 0.823 479 A HN 0.306 nan 8.150 nan 0.000 0.451 480 P HA -0.062 nan 4.420 nan 0.000 0.218 480 P C 1.553 178.804 177.300 -0.081 0.000 1.149 480 P CA 1.135 64.224 63.100 -0.019 0.000 0.817 480 P CB -0.118 31.573 31.700 -0.015 0.000 0.785 481 V N -1.510 118.325 119.914 -0.133 0.000 2.270 481 V HA -0.250 3.868 4.120 -0.005 0.000 0.245 481 V C 2.148 178.065 176.094 -0.294 0.000 1.043 481 V CA 1.746 63.909 62.300 -0.228 0.000 1.014 481 V CB -1.595 30.032 31.823 -0.326 0.000 0.645 481 V HN -0.002 nan 8.190 nan 0.000 0.447 482 Y N 1.624 121.727 120.300 -0.328 0.000 2.315 482 Y HA -0.129 4.418 4.550 -0.005 0.000 0.288 482 Y C 2.466 177.931 175.900 -0.725 0.000 1.154 482 Y CA 1.475 59.240 58.100 -0.558 0.000 1.229 482 Y CB -1.016 36.964 38.460 -0.799 0.000 0.980 482 Y HN 0.276 nan 8.280 nan 0.000 0.540 483 G N -1.152 107.388 108.800 -0.434 0.000 2.408 483 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.215 483 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.215 483 G C 1.658 176.535 174.900 -0.038 0.000 1.156 483 G CA 0.591 45.587 45.100 -0.173 0.000 0.793 483 G HN 0.283 nan 8.290 nan 0.000 0.535 484 M N 0.861 120.423 119.600 -0.063 0.000 2.132 484 M HA 0.045 4.522 4.480 -0.005 0.000 0.263 484 M C 3.047 179.327 176.300 -0.032 0.000 1.065 484 M CA 1.250 56.527 55.300 -0.038 0.000 1.122 484 M CB -0.205 32.364 32.600 -0.052 0.000 1.365 484 M HN 0.304 nan 8.290 nan 0.000 0.411 485 A N 0.573 123.365 122.820 -0.047 0.000 1.940 485 A HA -0.108 4.209 4.320 -0.005 0.000 0.219 485 A C 2.355 179.963 177.584 0.040 0.000 1.176 485 A CA 1.974 54.013 52.037 0.003 0.000 0.631 485 A CB -0.868 18.138 19.000 0.011 0.000 0.814 485 A HN 0.512 nan 8.150 nan 0.000 0.446 486 A N -0.407 122.451 122.820 0.064 0.000 1.902 486 A HA 0.179 4.496 4.320 -0.005 0.000 0.217 486 A C 2.433 179.973 177.584 -0.074 0.000 1.181 486 A CA 2.112 54.142 52.037 -0.012 0.000 0.623 486 A CB -0.809 18.288 19.000 0.163 0.000 0.818 486 A HN 1.062 nan 8.150 nan 0.000 0.443 487 A N -0.624 122.186 122.820 -0.017 0.000 2.030 487 A HA 0.585 4.902 4.320 -0.005 0.000 0.215 487 A C 1.528 179.097 177.584 -0.025 0.000 1.164 487 A CA 0.825 52.853 52.037 -0.016 0.000 0.697 487 A CB -0.868 18.137 19.000 0.007 0.000 0.827 487 A HN 1.042 nan 8.150 nan 0.000 0.457 488 A N 0.912 123.716 122.820 -0.025 0.000 2.492 488 A HA 0.475 4.793 4.320 -0.005 0.000 0.236 488 A C -2.321 175.249 177.584 -0.023 0.000 1.078 488 A CA -0.703 51.321 52.037 -0.020 0.000 0.773 488 A CB -0.545 18.443 19.000 -0.019 0.000 1.023 488 A HN 0.285 nan 8.150 nan 0.000 0.504 489 P HA 0.308 nan 4.420 nan 0.000 0.284 489 P C -2.156 175.141 177.300 -0.005 0.000 1.253 489 P CA -1.580 61.514 63.100 -0.010 0.000 0.800 489 P CB 0.325 32.023 31.700 -0.004 0.000 0.961 490 P HA -0.269 nan 4.420 nan 0.000 0.218 490 P C 1.357 178.664 177.300 0.011 0.000 1.165 490 P CA 1.690 64.794 63.100 0.007 0.000 0.922 490 P CB -0.056 31.650 31.700 0.010 0.000 0.794 491 E N -1.199 119.007 120.200 0.010 0.000 2.338 491 E HA -0.102 4.245 4.350 -0.005 0.000 0.197 491 E C 1.756 178.362 176.600 0.011 0.000 1.007 491 E CA 0.408 56.816 56.400 0.012 0.000 0.849 491 E CB -0.622 29.084 29.700 0.011 0.000 0.774 491 E HN 0.225 nan 8.360 nan 0.000 0.506 492 L N 0.034 121.261 121.223 0.007 0.000 2.127 492 L HA -0.069 4.268 4.340 -0.005 0.000 0.203 492 L C 2.135 179.008 176.870 0.005 0.000 1.080 492 L CA 0.772 55.615 54.840 0.004 0.000 0.768 492 L CB -0.433 41.626 42.059 -0.001 0.000 0.924 492 L HN -0.047 nan 8.230 nan 0.000 0.444 493 V N 0.395 120.311 119.914 0.004 0.000 2.287 493 V HA -0.264 3.853 4.120 -0.005 0.000 0.248 493 V C 2.772 178.874 176.094 0.014 0.000 1.053 493 V CA 1.728 64.030 62.300 0.004 0.000 1.027 493 V CB -0.913 30.917 31.823 0.013 0.000 0.646 493 V HN 0.473 nan 8.190 nan 0.000 0.447 494 R N -0.140 120.372 120.500 0.021 0.000 2.139 494 R HA -0.230 4.107 4.340 -0.005 0.000 0.243 494 R C 2.263 178.582 176.300 0.032 0.000 1.145 494 R CA 2.072 58.189 56.100 0.029 0.000 0.976 494 R CB -0.183 30.133 30.300 0.027 0.000 0.866 494 R HN 0.643 nan 8.270 nan 0.000 0.449 495 Q N -0.853 118.962 119.800 0.026 0.000 2.123 495 Q HA -0.021 4.316 4.340 -0.005 0.000 0.196 495 Q C 2.134 178.155 176.000 0.035 0.000 0.958 495 Q CA 1.070 56.890 55.803 0.028 0.000 0.841 495 Q CB 0.304 29.054 28.738 0.020 0.000 0.915 495 Q HN 0.151 nan 8.270 nan 0.000 0.455 496 V N 0.818 120.748 119.914 0.027 0.000 2.427 496 V HA -0.212 3.905 4.120 -0.005 0.000 0.248 496 V C 2.059 178.192 176.094 0.065 0.000 1.051 496 V CA 1.079 63.399 62.300 0.032 0.000 1.048 496 V CB -0.387 31.437 31.823 0.002 0.000 0.666 496 V HN 0.279 nan 8.190 nan 0.000 0.456 497 L N 0.246 121.500 121.223 0.053 0.000 2.093 497 L HA -0.111 4.226 4.340 -0.005 0.000 0.208 497 L C 2.583 179.547 176.870 0.157 0.000 1.085 497 L CA 2.108 57.006 54.840 0.096 0.000 0.755 497 L CB -1.456 40.633 42.059 0.049 0.000 0.904 497 L HN 0.341 nan 8.230 nan 0.000 0.435 498 T N -0.955 113.661 114.554 0.103 0.000 2.759 498 T HA -0.144 4.203 4.350 -0.005 0.000 0.269 498 T C 1.704 176.463 174.700 0.098 0.000 1.042 498 T CA 1.287 63.442 62.100 0.092 0.000 1.140 498 T CB -0.511 68.393 68.868 0.059 0.000 0.864 498 T HN 0.539 nan 8.240 nan 0.000 0.455 499 G N 0.005 108.865 108.800 0.101 0.000 2.421 499 G HA2 -0.104 3.853 3.960 -0.005 0.000 0.217 499 G HA3 -0.104 3.853 3.960 -0.005 0.000 0.217 499 G C 1.303 176.273 174.900 0.117 0.000 1.143 499 G CA 0.079 45.233 45.100 0.090 0.000 0.784 499 G HN 0.494 nan 8.290 nan 0.000 0.541 500 F N 1.470 121.427 119.950 0.012 0.000 2.186 500 F HA 0.114 4.638 4.527 -0.005 0.000 0.299 500 F C 2.354 178.172 175.800 0.031 0.000 1.090 500 F CA 0.901 58.905 58.000 0.007 0.000 1.307 500 F CB 0.008 39.002 39.000 -0.010 0.000 1.019 500 F HN 0.077 nan 8.300 nan 0.000 0.489 501 I N -0.107 120.531 120.570 0.113 0.000 2.676 501 I HA -0.204 3.963 4.170 -0.005 0.000 0.259 501 I C 1.517 177.687 176.117 0.090 0.000 1.194 501 I CA 0.935 62.280 61.300 0.075 0.000 1.473 501 I CB -0.572 37.529 38.000 0.168 0.000 1.096 501 I HN 0.066 nan 8.210 nan 0.000 0.443 502 D N 0.870 121.303 120.400 0.055 0.000 2.162 502 D HA -0.097 4.540 4.640 -0.005 0.000 0.203 502 D C 2.196 178.506 176.300 0.016 0.000 0.967 502 D CA 0.712 54.750 54.000 0.064 0.000 0.840 502 D CB -0.100 40.724 40.800 0.041 0.000 0.972 502 D HN 0.192 nan 8.370 nan 0.000 0.482 503 L N 0.711 121.883 121.223 -0.086 0.000 2.083 503 L HA -0.105 4.232 4.340 -0.005 0.000 0.209 503 L C 1.857 178.602 176.870 -0.209 0.000 1.083 503 L CA 1.179 55.928 54.840 -0.152 0.000 0.752 503 L CB -0.571 41.361 42.059 -0.212 0.000 0.899 503 L HN 0.074 nan 8.230 nan 0.000 0.433 504 L N -0.906 120.132 121.223 -0.308 0.000 2.191 504 L HA -0.243 4.094 4.340 -0.005 0.000 0.212 504 L C 1.782 178.468 176.870 -0.306 0.000 1.103 504 L CA 1.273 55.904 54.840 -0.349 0.000 0.769 504 L CB -0.553 41.255 42.059 -0.418 0.000 0.908 504 L HN 0.295 nan 8.230 nan 0.000 0.438 505 Y N -0.345 119.902 120.300 -0.088 0.000 2.524 505 Y HA 0.167 4.714 4.550 -0.005 0.000 0.266 505 Y C 0.812 176.700 175.900 -0.021 0.000 1.180 505 Y CA -0.459 57.617 58.100 -0.040 0.000 1.244 505 Y CB 0.172 38.614 38.460 -0.029 0.000 1.125 505 Y HN 0.135 nan 8.280 nan 0.000 0.524 506 E N 0.380 120.620 120.200 0.067 0.000 2.331 506 E HA 0.381 4.728 4.350 -0.005 0.000 0.272 506 E C -0.944 175.695 176.600 0.066 0.000 1.036 506 E CA -0.410 56.027 56.400 0.061 0.000 0.864 506 E CB 1.804 31.519 29.700 0.025 0.000 1.035 506 E HN -0.177 nan 8.360 nan 0.000 0.408 507 V N 3.331 123.301 119.914 0.093 0.000 2.444 507 V HA 0.162 4.279 4.120 -0.005 0.000 0.294 507 V C -0.443 175.738 176.094 0.144 0.000 1.022 507 V CA -0.713 61.650 62.300 0.105 0.000 0.850 507 V CB 1.212 33.091 31.823 0.092 0.000 0.992 507 V HN 0.641 nan 8.190 nan 0.000 0.426 508 H N 0.000 119.081 119.070 0.018 0.000 2.539 508 H HA 0.000 4.553 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 0.005 0.000 1.292 508 H HN 0.000 nan 8.280 nan 0.000 0.496