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 3ou0_1_A DATA FIRST_RESID 11 DATA SEQUENCE QXPSLAPXLE KVXPSVVSIN VEGSTXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XQKFXALGSG VIIDADKGYV VTNNHVVDNA DATA SEQUENCE TVIKVQLSDG RKFDAKXVGK DPRSDIALIQ IQNPKNLTAI KXADSDALRV DATA SEQUENCE GDYTVAIGNP FGLGETVTSG IVSALGRSGL NAENYENFIQ TDAAINRGNA DATA SEQUENCE GGALVNLNGE LIGINTAILA PDGGNIGIGF AIPSNXVKNL TSQXVEYGQV DATA SEQUENCE KRGELGIXGT ELNSELAKAX KVDAQRGAFV SQVLPNSSAA KAGIKAGDVI DATA SEQUENCE TSLNGKPISS FAALRAQVGT XPVGSKLTLG LLRDGKQVNV NLELQQSSQN DATA SEQUENCE QVDSSSIFNG IEGAEXSNKG KDQGVVVNNV KTGTPAAQIG LKKGDVIIGA DATA SEQUENCE NQQAVKNIAE LRKVLDSKPS VLALNIQRGD STIYLLXQ 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 11 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 11 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 14 S N 0.022 115.700 115.700 -0.037 0.000 2.552 14 S HA 0.439 4.910 4.470 0.001 0.000 0.272 14 S C -0.245 174.334 174.600 -0.034 0.000 1.150 14 S CA -0.774 57.406 58.200 -0.034 0.000 0.849 14 S CB 0.795 63.981 63.200 -0.022 0.000 1.113 14 S HN 0.408 nan 8.310 nan 0.000 0.458 15 L N 2.914 124.117 121.223 -0.033 0.000 2.558 15 L HA 0.251 4.592 4.340 0.001 0.000 0.225 15 L C 2.545 179.406 176.870 -0.015 0.000 1.128 15 L CA 0.782 55.606 54.840 -0.026 0.000 0.868 15 L CB -0.562 41.481 42.059 -0.026 0.000 1.006 15 L HN 0.816 nan 8.230 nan 0.000 0.454 16 A N 0.543 123.355 122.820 -0.013 0.000 1.883 16 A HA -0.041 4.279 4.320 0.001 0.000 0.217 16 A C -1.099 176.482 177.584 -0.005 0.000 1.186 16 A CA 0.954 52.986 52.037 -0.007 0.000 0.624 16 A CB -1.596 17.400 19.000 -0.007 0.000 0.822 16 A HN 0.221 nan 8.150 nan 0.000 0.444 20 E N 1.530 121.731 120.200 0.003 0.000 2.118 20 E HA -0.231 4.120 4.350 0.001 0.000 0.195 20 E C 1.494 178.096 176.600 0.004 0.000 0.992 20 E CA 1.608 58.010 56.400 0.004 0.000 0.804 20 E CB 0.084 29.785 29.700 0.003 0.000 0.741 20 E HN 0.388 nan 8.360 nan 0.000 0.458 21 K N 0.237 120.640 120.400 0.004 0.000 2.116 21 K HA 0.025 4.345 4.320 0.001 0.000 0.203 21 K C 1.031 177.634 176.600 0.004 0.000 1.052 21 K CA 0.332 56.621 56.287 0.004 0.000 0.952 21 K CB 0.226 32.728 32.500 0.003 0.000 0.729 21 K HN -0.104 nan 8.250 nan 0.000 0.446 25 S N -0.222 115.478 115.700 -0.001 0.000 2.481 25 S HA 0.078 4.548 4.470 0.001 0.000 0.231 25 S C 0.686 175.283 174.600 -0.004 0.000 0.996 25 S CA 0.559 58.756 58.200 -0.005 0.000 0.942 25 S CB 0.020 63.219 63.200 -0.001 0.000 0.768 25 S HN 0.054 nan 8.310 nan 0.000 0.520 26 V N 3.449 123.365 119.914 0.002 0.000 2.350 26 V HA 0.490 4.611 4.120 0.001 0.000 0.276 26 V C 0.108 176.206 176.094 0.008 0.000 1.028 26 V CA -0.678 61.625 62.300 0.005 0.000 0.860 26 V CB 1.088 32.917 31.823 0.009 0.000 0.990 26 V HN 0.282 nan 8.190 nan 0.000 0.453 27 V N 2.772 122.689 119.914 0.005 0.000 3.093 27 V HA 0.938 5.058 4.120 0.001 0.000 0.320 27 V C 0.030 176.134 176.094 0.016 0.000 1.093 27 V CA -0.581 61.727 62.300 0.013 0.000 1.016 27 V CB 2.202 34.027 31.823 0.003 0.000 1.096 27 V HN 0.855 nan 8.190 nan 0.000 0.452 28 S N 1.857 117.573 115.700 0.026 0.000 2.502 28 S HA 0.784 5.254 4.470 0.001 0.000 0.304 28 S C -0.712 173.906 174.600 0.029 0.000 1.097 28 S CA -0.641 57.573 58.200 0.024 0.000 1.045 28 S CB 1.111 64.327 63.200 0.026 0.000 1.019 28 S HN 0.737 nan 8.310 nan 0.000 0.481 29 I N 3.078 123.660 120.570 0.022 0.000 2.336 29 I HA 0.355 4.525 4.170 0.001 0.000 0.292 29 I C -0.142 175.993 176.117 0.030 0.000 0.991 29 I CA -0.613 60.702 61.300 0.026 0.000 1.227 29 I CB 0.999 39.008 38.000 0.015 0.000 1.366 29 I HN 0.595 nan 8.210 nan 0.000 0.466 30 N N 5.514 124.234 118.700 0.035 0.000 2.405 30 N HA 0.612 5.352 4.740 0.001 0.000 0.299 30 N C -1.094 174.434 175.510 0.030 0.000 1.075 30 N CA -0.372 52.698 53.050 0.035 0.000 0.884 30 N CB 2.859 41.364 38.487 0.031 0.000 1.194 30 N HN 0.188 nan 8.380 nan 0.000 0.491 31 V N 1.521 121.455 119.914 0.034 0.000 2.760 31 V HA 0.364 4.485 4.120 0.001 0.000 0.309 31 V C -0.577 175.487 176.094 -0.050 0.000 1.077 31 V CA -0.752 61.559 62.300 0.017 0.000 0.910 31 V CB 2.496 34.366 31.823 0.079 0.000 1.008 31 V HN 0.584 nan 8.190 nan 0.000 0.424 32 E N 1.712 121.829 120.200 -0.139 0.000 2.238 32 E HA 0.788 5.138 4.350 0.001 0.000 0.267 32 E C -0.044 176.269 176.600 -0.478 0.000 0.887 32 E CA -0.482 55.739 56.400 -0.298 0.000 0.769 32 E CB 2.678 32.270 29.700 -0.180 0.000 1.187 32 E HN 0.901 nan 8.360 nan 0.000 0.416 33 G N 0.594 108.805 108.800 -0.981 0.000 2.782 33 G HA2 0.679 4.639 3.960 0.001 0.000 0.304 33 G HA3 0.679 4.639 3.960 0.001 0.000 0.304 33 G C -1.220 173.302 174.900 -0.631 0.000 1.315 33 G CA -0.508 44.063 45.100 -0.881 0.000 0.791 33 G HN 0.554 nan 8.290 nan 0.000 0.519 34 S N -1.991 113.650 115.700 -0.099 0.000 2.567 34 S HA 0.837 5.307 4.470 0.001 0.000 0.270 34 S C -0.871 173.866 174.600 0.229 0.000 1.152 34 S CA 0.082 58.349 58.200 0.111 0.000 0.835 34 S CB 1.854 65.069 63.200 0.024 0.000 1.115 34 S HN 1.537 nan 8.310 nan 0.000 0.459 83 K N 1.083 121.527 120.400 0.074 0.000 2.174 83 K HA 1.001 5.321 4.320 0.001 0.000 0.275 83 K C -0.166 176.503 176.600 0.114 0.000 1.015 83 K CA 0.180 56.486 56.287 0.031 0.000 0.933 83 K CB 0.521 33.009 32.500 -0.020 0.000 1.025 83 K HN 1.660 nan 8.250 nan 0.000 0.463 87 L N -2.557 118.712 121.223 0.077 0.000 2.518 87 L HA 1.075 5.415 4.340 0.001 0.000 0.257 87 L C 0.056 176.936 176.870 0.018 0.000 0.980 87 L CA 0.412 55.279 54.840 0.045 0.000 0.837 87 L CB 1.353 43.437 42.059 0.041 0.000 1.410 87 L HN 1.999 nan 8.230 nan 0.000 0.410 88 G N -0.106 108.697 108.800 0.005 0.000 2.694 88 G HA2 0.768 4.728 3.960 0.001 0.000 0.246 88 G HA3 0.768 4.728 3.960 0.001 0.000 0.246 88 G C -1.481 173.412 174.900 -0.011 0.000 1.205 88 G CA -0.080 45.011 45.100 -0.016 0.000 0.891 88 G HN 0.833 nan 8.290 nan 0.000 0.515 89 S N -1.846 113.843 115.700 -0.018 0.000 2.704 89 S HA 0.927 5.398 4.470 0.001 0.000 0.296 89 S C -0.271 174.322 174.600 -0.011 0.000 1.138 89 S CA -0.111 58.084 58.200 -0.008 0.000 0.875 89 S CB 1.877 65.074 63.200 -0.005 0.000 1.151 89 S HN 1.696 nan 8.310 nan 0.000 0.500 90 G N -0.293 108.505 108.800 -0.003 0.000 2.677 90 G HA2 0.600 4.561 3.960 0.001 0.000 0.291 90 G HA3 0.600 4.561 3.960 0.001 0.000 0.291 90 G C -2.031 172.869 174.900 0.000 0.000 1.435 90 G CA -0.537 44.561 45.100 -0.003 0.000 0.826 90 G HN 0.655 nan 8.290 nan 0.000 0.491 91 V N 1.085 121.000 119.914 0.002 0.000 2.540 91 V HA 0.424 4.545 4.120 0.001 0.000 0.302 91 V C 0.142 176.238 176.094 0.004 0.000 1.035 91 V CA -0.671 61.631 62.300 0.003 0.000 0.873 91 V CB 1.667 33.495 31.823 0.008 0.000 0.992 91 V HN 0.682 nan 8.190 nan 0.000 0.428 92 I N 4.642 125.209 120.570 -0.004 0.000 2.517 92 I HA 0.102 4.272 4.170 0.001 0.000 0.285 92 I C 0.691 176.814 176.117 0.010 0.000 1.106 92 I CA 0.343 61.639 61.300 -0.007 0.000 1.402 92 I CB 0.911 38.891 38.000 -0.034 0.000 1.399 92 I HN 0.574 nan 8.210 nan 0.000 0.535 93 I N 3.916 124.507 120.570 0.036 0.000 3.790 93 I HA 0.111 4.281 4.170 0.001 0.000 0.305 93 I C 0.337 176.491 176.117 0.062 0.000 1.253 93 I CA 0.945 62.272 61.300 0.045 0.000 1.355 93 I CB 0.176 38.204 38.000 0.048 0.000 1.137 93 I HN 0.488 nan 8.210 nan 0.000 0.435 94 D N -0.375 120.075 120.400 0.082 0.000 2.479 94 D HA 0.432 5.072 4.640 0.001 0.000 0.246 94 D C 0.714 176.996 176.300 -0.029 0.000 1.336 94 D CA 0.013 54.049 54.000 0.059 0.000 0.967 94 D CB 1.759 42.664 40.800 0.174 0.000 1.275 94 D HN 0.043 nan 8.370 nan 0.000 0.577 95 A N 3.478 126.274 122.820 -0.040 0.000 1.930 95 A HA -0.152 4.168 4.320 0.001 0.000 0.217 95 A C 1.706 179.229 177.584 -0.101 0.000 1.175 95 A CA 1.360 53.354 52.037 -0.072 0.000 0.627 95 A CB -0.158 18.812 19.000 -0.050 0.000 0.815 95 A HN 0.687 nan 8.150 nan 0.000 0.443 96 D N -0.542 119.805 120.400 -0.089 0.000 2.097 96 D HA -0.128 4.512 4.640 0.001 0.000 0.197 96 D C 1.342 177.544 176.300 -0.164 0.000 0.984 96 D CA 1.075 55.016 54.000 -0.099 0.000 0.826 96 D CB 0.028 40.786 40.800 -0.069 0.000 0.973 96 D HN 0.201 nan 8.370 nan 0.000 0.460 97 K N -0.216 120.036 120.400 -0.246 0.000 2.365 97 K HA 0.072 4.392 4.320 0.001 0.000 0.197 97 K C 1.400 177.682 176.600 -0.530 0.000 1.042 97 K CA 0.780 56.791 56.287 -0.460 0.000 0.987 97 K CB 0.264 32.290 32.500 -0.790 0.000 0.779 97 K HN 0.310 nan 8.250 nan 0.000 0.484 98 G N 1.690 110.270 108.800 -0.366 0.000 2.160 98 G HA2 -0.284 3.676 3.960 0.001 0.000 0.244 98 G HA3 -0.284 3.676 3.960 0.001 0.000 0.244 98 G C -0.298 174.475 174.900 -0.212 0.000 1.022 98 G CA -0.109 44.823 45.100 -0.280 0.000 0.741 98 G HN 0.327 nan 8.290 nan 0.000 0.508 99 Y N -1.088 119.172 120.300 -0.068 0.000 2.425 99 Y HA 0.411 4.962 4.550 0.001 0.000 0.331 99 Y C 0.809 176.675 175.900 -0.055 0.000 1.157 99 Y CA -0.658 57.409 58.100 -0.054 0.000 1.372 99 Y CB 1.403 39.836 38.460 -0.045 0.000 1.253 99 Y HN 0.065 nan 8.280 nan 0.000 0.536 100 V N 4.999 124.997 119.914 0.139 0.000 2.567 100 V HA 0.151 4.272 4.120 0.001 0.000 0.298 100 V C -0.629 175.485 176.094 0.034 0.000 1.047 100 V CA -0.844 61.487 62.300 0.051 0.000 0.880 100 V CB 1.752 33.584 31.823 0.015 0.000 1.009 100 V HN 0.557 nan 8.190 nan 0.000 0.429 101 V N 5.153 125.077 119.914 0.017 0.000 2.834 101 V HA 0.840 4.960 4.120 0.001 0.000 0.301 101 V C 0.268 176.360 176.094 -0.003 0.000 1.066 101 V CA 0.946 63.247 62.300 0.001 0.000 1.052 101 V CB 1.892 33.713 31.823 -0.004 0.000 1.021 101 V HN 1.101 nan 8.190 nan 0.000 0.480 102 T N 3.696 118.243 114.554 -0.012 0.000 2.677 102 T HA 0.315 4.666 4.350 0.001 0.000 0.305 102 T C -0.873 173.800 174.700 -0.045 0.000 1.569 102 T CA -0.661 61.422 62.100 -0.028 0.000 0.984 102 T CB 1.037 69.885 68.868 -0.034 0.000 1.629 102 T HN 0.784 nan 8.240 nan 0.000 0.494 103 N N 1.890 120.528 118.700 -0.103 0.000 2.520 103 N HA 0.216 4.956 4.740 0.001 0.000 0.273 103 N C 1.121 176.532 175.510 -0.165 0.000 1.155 103 N CA -0.302 52.654 53.050 -0.156 0.000 0.967 103 N CB 0.761 39.021 38.487 -0.378 0.000 1.092 103 N HN 0.640 nan 8.380 nan 0.000 0.457 104 N N 1.525 120.192 118.700 -0.054 0.000 2.223 104 N HA -0.243 4.497 4.740 0.001 0.000 0.185 104 N C 1.534 177.044 175.510 -0.000 0.000 1.016 104 N CA 1.356 54.402 53.050 -0.007 0.000 0.863 104 N CB 0.009 38.522 38.487 0.044 0.000 0.983 104 N HN 0.672 nan 8.380 nan 0.000 0.429 105 H N -1.584 117.504 119.070 0.029 0.000 2.546 105 H HA 0.070 4.626 4.556 0.001 0.000 0.277 105 H C 1.304 176.641 175.328 0.016 0.000 1.004 105 H CA 0.807 56.864 56.048 0.015 0.000 1.231 105 H CB -0.023 29.743 29.762 0.007 0.000 1.382 105 H HN 0.148 nan 8.280 nan 0.000 0.580 106 V N 0.834 120.562 119.914 -0.309 0.000 2.725 106 V HA -0.086 4.034 4.120 0.001 0.000 0.247 106 V C 2.228 178.324 176.094 0.003 0.000 1.058 106 V CA 1.051 63.257 62.300 -0.156 0.000 1.080 106 V CB 0.472 32.163 31.823 -0.221 0.000 0.713 106 V HN 0.367 nan 8.190 nan 0.000 0.465 107 V N -0.196 119.720 119.914 0.003 0.000 3.528 107 V HA 0.255 4.376 4.120 0.001 0.000 0.294 107 V C 0.391 176.538 176.094 0.089 0.000 1.404 107 V CA -0.085 62.248 62.300 0.053 0.000 1.065 107 V CB 0.345 32.181 31.823 0.022 0.000 0.904 107 V HN 0.552 nan 8.190 nan 0.000 0.435 108 D N 1.572 122.026 120.400 0.091 0.000 2.458 108 D HA 0.066 4.707 4.640 0.001 0.000 0.243 108 D C 0.652 177.059 176.300 0.178 0.000 1.146 108 D CA 0.771 54.832 54.000 0.101 0.000 0.877 108 D CB 0.242 41.087 40.800 0.076 0.000 1.176 108 D HN 0.364 nan 8.370 nan 0.000 0.461 109 N N 1.273 120.068 118.700 0.158 0.000 2.754 109 N HA -0.180 4.560 4.740 0.001 0.000 0.248 109 N C -1.189 174.468 175.510 0.246 0.000 1.093 109 N CA 0.963 54.140 53.050 0.213 0.000 0.699 109 N CB -1.547 37.100 38.487 0.267 0.000 1.016 109 N HN 0.459 nan 8.380 nan 0.000 0.552 110 A N -0.768 122.142 122.820 0.149 0.000 2.274 110 A HA 0.605 4.926 4.320 0.001 0.000 0.309 110 A C 1.322 178.912 177.584 0.011 0.000 1.226 110 A CA -0.076 51.998 52.037 0.062 0.000 0.853 110 A CB 0.679 19.721 19.000 0.070 0.000 1.146 110 A HN 0.178 nan 8.150 nan 0.000 0.518 111 T N 1.076 115.601 114.554 -0.048 0.000 2.976 111 T HA 0.124 4.474 4.350 0.001 0.000 0.257 111 T C 0.474 175.159 174.700 -0.025 0.000 1.051 111 T CA 1.012 63.093 62.100 -0.031 0.000 1.141 111 T CB 0.028 68.863 68.868 -0.054 0.000 0.881 111 T HN 0.377 nan 8.240 nan 0.000 0.461 112 V N 1.735 121.622 119.914 -0.045 0.000 2.604 112 V HA 0.540 4.660 4.120 0.001 0.000 0.305 112 V C -0.913 175.174 176.094 -0.012 0.000 1.043 112 V CA -0.952 61.333 62.300 -0.025 0.000 0.888 112 V CB 2.064 33.866 31.823 -0.034 0.000 0.995 112 V HN 0.270 nan 8.190 nan 0.000 0.429 113 I N 4.756 125.331 120.570 0.009 0.000 2.468 113 I HA 0.498 4.668 4.170 0.001 0.000 0.285 113 I C -0.368 175.769 176.117 0.033 0.000 1.039 113 I CA -0.482 60.831 61.300 0.021 0.000 1.074 113 I CB 1.715 39.731 38.000 0.028 0.000 1.228 113 I HN 0.460 nan 8.210 nan 0.000 0.436 114 K N 5.258 125.679 120.400 0.036 0.000 2.316 114 K HA 0.760 5.080 4.320 0.001 0.000 0.251 114 K C -1.285 175.355 176.600 0.065 0.000 0.934 114 K CA -0.895 55.424 56.287 0.054 0.000 0.802 114 K CB 3.386 35.910 32.500 0.040 0.000 1.171 114 K HN 0.209 nan 8.250 nan 0.000 0.426 115 V N 2.364 122.339 119.914 0.102 0.000 2.495 115 V HA 0.259 4.380 4.120 0.001 0.000 0.298 115 V C -0.621 175.562 176.094 0.149 0.000 1.031 115 V CA -0.711 61.651 62.300 0.104 0.000 0.871 115 V CB 1.647 33.521 31.823 0.085 0.000 0.988 115 V HN 0.711 nan 8.190 nan 0.000 0.432 116 Q N 4.436 124.300 119.800 0.106 0.000 2.341 116 Q HA 0.582 4.923 4.340 0.001 0.000 0.268 116 Q C -0.951 175.108 176.000 0.098 0.000 1.013 116 Q CA -0.580 55.290 55.803 0.112 0.000 0.798 116 Q CB 1.515 30.295 28.738 0.070 0.000 1.253 116 Q HN 0.703 nan 8.270 nan 0.000 0.457 117 L N 1.363 122.665 121.223 0.133 0.000 2.456 117 L HA 0.093 4.434 4.340 0.001 0.000 0.246 117 L C 1.726 178.635 176.870 0.065 0.000 1.238 117 L CA 0.196 55.091 54.840 0.092 0.000 0.826 117 L CB 0.305 42.439 42.059 0.125 0.000 1.150 117 L HN 0.844 nan 8.230 nan 0.000 0.514 118 S N -0.631 115.098 115.700 0.047 0.000 2.402 118 S HA -0.158 4.312 4.470 0.001 0.000 0.229 118 S C 1.067 175.690 174.600 0.038 0.000 1.021 118 S CA 0.922 59.144 58.200 0.037 0.000 0.974 118 S CB -0.460 62.757 63.200 0.027 0.000 0.800 118 S HN 0.847 nan 8.310 nan 0.000 0.484 119 D N 0.252 120.680 120.400 0.046 0.000 2.340 119 D HA 0.308 4.948 4.640 0.001 0.000 0.220 119 D C 1.399 177.722 176.300 0.038 0.000 1.039 119 D CA 0.632 54.656 54.000 0.040 0.000 0.866 119 D CB -0.382 40.443 40.800 0.043 0.000 0.913 119 D HN 0.578 nan 8.370 nan 0.000 0.523 120 G N 0.022 108.849 108.800 0.044 0.000 2.259 120 G HA2 -0.281 3.680 3.960 0.001 0.000 0.217 120 G HA3 -0.281 3.680 3.960 0.001 0.000 0.217 120 G C 0.392 175.311 174.900 0.032 0.000 1.001 120 G CA -0.255 44.864 45.100 0.033 0.000 0.627 120 G HN 0.407 nan 8.290 nan 0.000 0.501 121 R N 1.158 121.690 120.500 0.053 0.000 2.640 121 R HA 0.392 4.732 4.340 0.001 0.000 0.270 121 R C 0.155 176.483 176.300 0.046 0.000 1.024 121 R CA 0.525 56.639 56.100 0.023 0.000 1.085 121 R CB 0.370 30.729 30.300 0.098 0.000 0.963 121 R HN 0.217 nan 8.270 nan 0.000 0.426 122 K N 2.674 123.007 120.400 -0.112 0.000 2.207 122 K HA 0.416 4.736 4.320 0.001 0.000 0.255 122 K C -0.962 175.475 176.600 -0.272 0.000 0.941 122 K CA -0.467 55.788 56.287 -0.053 0.000 0.825 122 K CB 1.310 33.780 32.500 -0.050 0.000 1.119 122 K HN 0.242 nan 8.250 nan 0.000 0.430 123 F N 0.189 120.137 119.950 -0.003 0.000 2.620 123 F HA 0.274 4.801 4.527 0.000 0.000 0.320 123 F C -0.209 175.588 175.800 -0.004 0.000 1.069 123 F CA -0.907 57.090 58.000 -0.006 0.000 0.953 123 F CB 1.709 40.704 39.000 -0.008 0.000 1.322 123 F HN 0.427 nan 8.300 nan 0.000 0.479 124 D N 0.634 121.145 120.400 0.184 0.000 2.175 124 D HA 0.676 5.316 4.640 0.001 0.000 0.248 124 D C -0.930 175.434 176.300 0.107 0.000 1.047 124 D CA -0.158 53.907 54.000 0.108 0.000 0.883 124 D CB 1.628 42.465 40.800 0.061 0.000 1.180 124 D HN 0.685 nan 8.370 nan 0.000 0.438 125 A N 1.777 124.640 122.820 0.071 0.000 2.423 125 A HA 0.741 5.061 4.320 0.001 0.000 0.304 125 A C -0.628 176.981 177.584 0.041 0.000 1.104 125 A CA -0.746 51.322 52.037 0.051 0.000 0.757 125 A CB 1.414 20.439 19.000 0.041 0.000 1.313 125 A HN 0.339 nan 8.150 nan 0.000 0.423 129 G N 0.723 109.511 108.800 -0.019 0.000 2.660 129 G HA2 0.713 4.673 3.960 0.001 0.000 0.290 129 G HA3 0.713 4.673 3.960 0.001 0.000 0.290 129 G C -1.833 173.056 174.900 -0.019 0.000 1.432 129 G CA -0.116 44.968 45.100 -0.025 0.000 0.807 129 G HN 0.436 nan 8.290 nan 0.000 0.485 130 K N 0.037 120.428 120.400 -0.016 0.000 2.557 130 K HA 0.566 4.887 4.320 0.001 0.000 0.257 130 K C -2.460 174.137 176.600 -0.004 0.000 0.933 130 K CA -0.917 55.366 56.287 -0.006 0.000 0.820 130 K CB 2.807 35.309 32.500 0.003 0.000 1.330 130 K HN 0.406 nan 8.250 nan 0.000 0.432 131 D N 3.839 124.241 120.400 0.003 0.000 2.421 131 D HA 0.337 4.978 4.640 0.001 0.000 0.254 131 D C -2.032 174.290 176.300 0.037 0.000 1.238 131 D CA -2.350 51.655 54.000 0.009 0.000 0.919 131 D CB 2.121 42.911 40.800 -0.015 0.000 1.152 131 D HN 0.239 nan 8.370 nan 0.000 0.552 132 P HA -0.100 nan 4.420 nan 0.000 0.216 132 P C 1.456 178.809 177.300 0.088 0.000 1.150 132 P CA 0.721 63.861 63.100 0.065 0.000 0.837 132 P CB 0.377 32.109 31.700 0.054 0.000 0.786 133 R N -0.089 120.476 120.500 0.108 0.000 2.096 133 R HA -0.048 4.292 4.340 0.001 0.000 0.235 133 R C 2.149 178.577 176.300 0.213 0.000 1.127 133 R CA 2.059 58.270 56.100 0.185 0.000 0.968 133 R CB -1.355 29.140 30.300 0.324 0.000 0.861 133 R HN 0.338 nan 8.270 nan 0.000 0.440 134 S N -0.623 115.161 115.700 0.139 0.000 2.524 134 S HA 0.022 4.492 4.470 0.001 0.000 0.215 134 S C 0.283 174.940 174.600 0.095 0.000 0.986 134 S CA 0.149 58.407 58.200 0.097 0.000 0.911 134 S CB 0.400 63.604 63.200 0.006 0.000 0.805 134 S HN 0.222 nan 8.310 nan 0.000 0.501 135 D N 0.492 120.954 120.400 0.103 0.000 2.835 135 D HA -0.124 4.516 4.640 0.001 0.000 0.230 135 D C -1.028 175.326 176.300 0.090 0.000 1.130 135 D CA 0.422 54.498 54.000 0.127 0.000 0.738 135 D CB -1.476 39.446 40.800 0.204 0.000 1.090 135 D HN 0.411 nan 8.370 nan 0.000 0.433 136 I N 0.649 121.247 120.570 0.048 0.000 2.406 136 I HA 0.662 4.833 4.170 0.001 0.000 0.290 136 I C 0.548 176.665 176.117 0.001 0.000 0.999 136 I CA -0.805 60.507 61.300 0.019 0.000 1.124 136 I CB 1.312 39.315 38.000 0.005 0.000 1.289 136 I HN 0.155 nan 8.210 nan 0.000 0.441 137 A N 6.727 129.542 122.820 -0.009 0.000 2.374 137 A HA 0.810 5.131 4.320 0.001 0.000 0.317 137 A C -1.412 176.162 177.584 -0.018 0.000 1.094 137 A CA -0.551 51.478 52.037 -0.013 0.000 0.765 137 A CB 1.935 20.929 19.000 -0.009 0.000 1.268 137 A HN 0.555 nan 8.150 nan 0.000 0.438 138 L N 3.420 124.630 121.223 -0.023 0.000 2.333 138 L HA 0.790 5.130 4.340 0.001 0.000 0.280 138 L C -0.423 176.451 176.870 0.007 0.000 1.004 138 L CA -0.407 54.418 54.840 -0.025 0.000 0.820 138 L CB 1.069 43.080 42.059 -0.080 0.000 1.247 138 L HN 0.720 nan 8.230 nan 0.000 0.416 139 I N 1.179 121.772 120.570 0.038 0.000 3.170 139 I HA 0.667 4.837 4.170 0.001 0.000 0.312 139 I C -1.163 175.024 176.117 0.116 0.000 1.085 139 I CA -0.824 60.512 61.300 0.060 0.000 0.999 139 I CB 2.093 40.115 38.000 0.038 0.000 1.233 139 I HN 0.760 nan 8.210 nan 0.000 0.467 140 Q N 2.607 122.464 119.800 0.095 0.000 2.292 140 Q HA 0.523 4.863 4.340 0.001 0.000 0.270 140 Q C -1.503 174.497 176.000 0.000 0.000 1.024 140 Q CA -0.729 55.118 55.803 0.073 0.000 0.768 140 Q CB 2.329 31.126 28.738 0.099 0.000 1.250 140 Q HN 0.739 nan 8.270 nan 0.000 0.447 141 I N 3.530 124.065 120.570 -0.059 0.000 2.648 141 I HA -0.028 4.143 4.170 0.001 0.000 0.284 141 I C 0.200 176.290 176.117 -0.045 0.000 1.153 141 I CA 0.174 61.428 61.300 -0.076 0.000 1.426 141 I CB 0.697 38.550 38.000 -0.245 0.000 1.381 141 I HN 0.453 nan 8.210 nan 0.000 0.571 142 Q N 6.136 125.964 119.800 0.047 0.000 2.278 142 Q HA 0.218 4.559 4.340 0.001 0.000 0.257 142 Q C -0.410 175.666 176.000 0.127 0.000 0.928 142 Q CA -0.400 55.440 55.803 0.061 0.000 0.932 142 Q CB 1.197 29.975 28.738 0.067 0.000 1.221 142 Q HN 0.526 nan 8.270 nan 0.000 0.434 143 N N 1.549 120.292 118.700 0.072 0.000 2.725 143 N HA -0.107 4.633 4.740 0.001 0.000 0.256 143 N C -2.671 172.931 175.510 0.153 0.000 1.087 143 N CA 0.135 53.247 53.050 0.104 0.000 0.690 143 N CB -0.785 37.776 38.487 0.124 0.000 0.891 143 N HN 0.354 nan 8.380 nan 0.000 0.553 144 P HA 0.207 nan 4.420 nan 0.000 0.276 144 P C -0.284 176.998 177.300 -0.030 0.000 1.264 144 P CA 0.468 63.495 63.100 -0.122 0.000 0.769 144 P CB 0.627 32.220 31.700 -0.178 0.000 0.840 145 K N 3.044 123.463 120.400 0.030 0.000 2.413 145 K HA 0.281 4.602 4.320 0.001 0.000 0.257 145 K C -0.252 176.375 176.600 0.045 0.000 0.946 145 K CA -0.682 55.654 56.287 0.083 0.000 0.823 145 K CB 0.925 33.536 32.500 0.186 0.000 1.109 145 K HN 0.296 nan 8.250 nan 0.000 0.427 146 N N 2.224 120.931 118.700 0.012 0.000 2.714 146 N HA -0.220 4.521 4.740 0.001 0.000 0.253 146 N C -0.707 174.796 175.510 -0.012 0.000 1.024 146 N CA 0.849 53.904 53.050 0.009 0.000 0.726 146 N CB -1.142 37.367 38.487 0.035 0.000 0.908 146 N HN 0.504 nan 8.380 nan 0.000 0.542 147 L N -0.258 120.932 121.223 -0.054 0.000 2.431 147 L HA 0.463 4.803 4.340 0.001 0.000 0.260 147 L C 0.997 177.838 176.870 -0.048 0.000 1.098 147 L CA -0.320 54.474 54.840 -0.078 0.000 0.800 147 L CB 1.202 43.177 42.059 -0.140 0.000 1.210 147 L HN -0.022 nan 8.230 nan 0.000 0.465 148 T N 0.959 115.487 114.554 -0.043 0.000 2.847 148 T HA 0.583 4.934 4.350 0.001 0.000 0.291 148 T C -0.311 174.374 174.700 -0.025 0.000 0.998 148 T CA -0.431 61.653 62.100 -0.026 0.000 0.967 148 T CB 1.574 70.434 68.868 -0.013 0.000 0.954 148 T HN 0.656 nan 8.240 nan 0.000 0.441 149 A N 3.562 126.371 122.820 -0.019 0.000 2.264 149 A HA 0.849 5.170 4.320 0.001 0.000 0.304 149 A C -0.258 177.324 177.584 -0.003 0.000 1.100 149 A CA -0.718 51.313 52.037 -0.011 0.000 0.839 149 A CB 0.527 19.524 19.000 -0.005 0.000 1.121 149 A HN 0.873 nan 8.150 nan 0.000 0.496 150 I N 0.452 121.023 120.570 0.002 0.000 2.437 150 I HA 0.318 4.488 4.170 0.001 0.000 0.298 150 I C 0.486 176.606 176.117 0.007 0.000 0.984 150 I CA -0.542 60.761 61.300 0.005 0.000 1.214 150 I CB 1.212 39.216 38.000 0.007 0.000 1.365 150 I HN 0.808 nan 8.210 nan 0.000 0.469 154 D N 1.108 121.514 120.400 0.009 0.000 2.352 154 D HA 0.359 4.999 4.640 0.001 0.000 0.245 154 D C 1.498 177.804 176.300 0.010 0.000 1.224 154 D CA 0.773 54.778 54.000 0.007 0.000 0.879 154 D CB 0.896 41.699 40.800 0.005 0.000 1.057 154 D HN 0.642 nan 8.370 nan 0.000 0.491 155 S N 2.407 118.114 115.700 0.011 0.000 2.515 155 S HA -0.129 4.342 4.470 0.001 0.000 0.231 155 S C 1.114 175.722 174.600 0.013 0.000 0.987 155 S CA 0.321 58.531 58.200 0.016 0.000 0.936 155 S CB 0.103 63.315 63.200 0.020 0.000 0.766 155 S HN 0.370 nan 8.310 nan 0.000 0.528 156 D N 1.963 122.367 120.400 0.007 0.000 2.348 156 D HA 0.214 4.855 4.640 0.001 0.000 0.216 156 D C 1.583 177.887 176.300 0.006 0.000 0.970 156 D CA 0.931 54.934 54.000 0.005 0.000 0.889 156 D CB -0.127 40.673 40.800 -0.000 0.000 0.912 156 D HN 0.620 nan 8.370 nan 0.000 0.524 157 A N -0.056 122.769 122.820 0.008 0.000 2.345 157 A HA 0.192 4.512 4.320 0.001 0.000 0.225 157 A C 0.865 178.455 177.584 0.010 0.000 1.243 157 A CA -0.255 51.786 52.037 0.008 0.000 0.875 157 A CB -0.099 18.906 19.000 0.009 0.000 0.929 157 A HN 0.114 nan 8.150 nan 0.000 0.502 158 L N 0.997 122.227 121.223 0.012 0.000 2.416 158 L HA 0.277 4.617 4.340 0.001 0.000 0.272 158 L C 0.414 177.288 176.870 0.007 0.000 1.161 158 L CA 0.036 54.883 54.840 0.012 0.000 0.845 158 L CB 0.672 42.742 42.059 0.019 0.000 1.119 158 L HN 0.340 nan 8.230 nan 0.000 0.464 159 R N 1.872 122.372 120.500 -0.001 0.000 2.750 159 R HA 0.473 4.813 4.340 0.001 0.000 0.281 159 R C -1.139 175.147 176.300 -0.023 0.000 0.972 159 R CA -1.026 55.068 56.100 -0.009 0.000 0.912 159 R CB 2.308 32.601 30.300 -0.012 0.000 1.187 159 R HN 0.269 nan 8.270 nan 0.000 0.464 160 V N 2.197 122.098 119.914 -0.022 0.000 2.540 160 V HA 0.174 4.294 4.120 0.001 0.000 0.297 160 V C 1.296 177.348 176.094 -0.069 0.000 1.024 160 V CA 1.891 64.169 62.300 -0.036 0.000 1.105 160 V CB 0.764 32.574 31.823 -0.022 0.000 0.938 160 V HN 1.177 nan 8.190 nan 0.000 0.482 161 G N 3.931 112.663 108.800 -0.113 0.000 2.278 161 G HA2 -0.169 3.791 3.960 0.001 0.000 0.210 161 G HA3 -0.169 3.791 3.960 0.001 0.000 0.210 161 G C -0.018 174.704 174.900 -0.296 0.000 1.000 161 G CA -0.120 44.867 45.100 -0.190 0.000 0.635 161 G HN 0.639 nan 8.290 nan 0.000 0.495 162 D N 0.527 120.819 120.400 -0.180 0.000 2.449 162 D HA 0.367 5.007 4.640 0.001 0.000 0.236 162 D C 0.443 176.631 176.300 -0.187 0.000 1.149 162 D CA 0.330 54.245 54.000 -0.142 0.000 0.878 162 D CB 0.229 41.007 40.800 -0.037 0.000 1.198 162 D HN 0.329 nan 8.370 nan 0.000 0.446 163 Y N 0.155 120.458 120.300 0.004 0.000 2.304 163 Y HA 0.271 4.821 4.550 0.001 0.000 0.327 163 Y C 1.339 177.240 175.900 0.003 0.000 1.209 163 Y CA -0.151 57.950 58.100 0.002 0.000 1.299 163 Y CB 1.049 39.510 38.460 0.002 0.000 1.249 163 Y HN 0.192 nan 8.280 nan 0.000 0.519 164 T N -0.842 113.816 114.554 0.174 0.000 2.906 164 T HA 0.782 5.132 4.350 0.001 0.000 0.295 164 T C -1.352 173.395 174.700 0.079 0.000 1.061 164 T CA -0.883 61.273 62.100 0.094 0.000 1.000 164 T CB 1.448 70.347 68.868 0.051 0.000 1.103 164 T HN 0.330 nan 8.240 nan 0.000 0.486 165 V N 1.294 121.239 119.914 0.052 0.000 2.588 165 V HA 0.809 4.929 4.120 0.001 0.000 0.304 165 V C 0.051 176.161 176.094 0.027 0.000 1.042 165 V CA -0.898 61.423 62.300 0.036 0.000 0.877 165 V CB 1.538 33.377 31.823 0.028 0.000 0.996 165 V HN 1.362 nan 8.190 nan 0.000 0.425 166 A N 6.030 128.862 122.820 0.021 0.000 2.317 166 A HA 0.955 5.275 4.320 0.001 0.000 0.327 166 A C -0.840 176.753 177.584 0.015 0.000 1.178 166 A CA -0.503 51.543 52.037 0.016 0.000 0.817 166 A CB 0.767 19.773 19.000 0.008 0.000 1.189 166 A HN 0.769 nan 8.150 nan 0.000 0.489 167 I N 1.835 122.413 120.570 0.014 0.000 2.500 167 I HA 0.657 4.827 4.170 0.001 0.000 0.286 167 I C 0.421 176.545 176.117 0.011 0.000 1.063 167 I CA -0.172 61.136 61.300 0.014 0.000 1.062 167 I CB 2.222 40.231 38.000 0.014 0.000 1.223 167 I HN 0.892 nan 8.210 nan 0.000 0.435 168 G N 3.822 112.629 108.800 0.011 0.000 2.490 168 G HA2 0.198 4.158 3.960 0.001 0.000 0.308 168 G HA3 0.198 4.158 3.960 0.001 0.000 0.308 168 G C -1.803 173.103 174.900 0.009 0.000 1.286 168 G CA -0.442 44.662 45.100 0.006 0.000 0.825 168 G HN 0.412 nan 8.290 nan 0.000 0.479 169 N N 1.472 120.172 118.700 -0.001 0.000 2.976 169 N HA 0.452 5.192 4.740 0.001 0.000 0.255 169 N C -2.784 172.716 175.510 -0.016 0.000 1.312 169 N CA -1.596 51.459 53.050 0.008 0.000 0.897 169 N CB 1.332 39.827 38.487 0.013 0.000 1.184 169 N HN 0.043 nan 8.380 nan 0.000 0.497 170 P HA 0.155 nan 4.420 nan 0.000 0.271 170 P C -0.233 177.101 177.300 0.057 0.000 1.226 170 P CA 0.026 63.076 63.100 -0.084 0.000 0.765 170 P CB -0.130 31.610 31.700 0.068 0.000 0.835 171 F N 1.873 121.838 119.950 0.026 0.000 3.100 171 F HA -0.258 4.270 4.527 0.000 0.000 0.284 171 F C 1.586 177.401 175.800 0.025 0.000 0.875 171 F CA 1.113 59.129 58.000 0.025 0.000 1.039 171 F CB -2.582 36.430 39.000 0.020 0.000 1.111 171 F HN 0.657 nan 8.300 nan 0.000 0.575 172 G N -0.547 108.326 108.800 0.121 0.000 2.168 172 G HA2 -0.376 3.584 3.960 0.001 0.000 0.263 172 G HA3 -0.376 3.584 3.960 0.001 0.000 0.263 172 G C 0.983 175.937 174.900 0.091 0.000 0.977 172 G CA 0.387 45.541 45.100 0.091 0.000 0.659 172 G HN 0.548 nan 8.290 nan 0.000 0.533 173 L N -0.165 121.127 121.223 0.115 0.000 2.127 173 L HA 0.281 4.621 4.340 0.001 0.000 0.211 173 L C 1.879 178.786 176.870 0.062 0.000 1.089 173 L CA 1.699 56.592 54.840 0.090 0.000 0.757 173 L CB -0.505 41.617 42.059 0.105 0.000 0.899 173 L HN 1.285 nan 8.230 nan 0.000 0.434 174 G N -0.667 108.167 108.800 0.057 0.000 2.353 174 G HA2 -0.157 3.803 3.960 0.001 0.000 0.615 174 G HA3 -0.157 3.803 3.960 0.001 0.000 0.615 174 G C -0.878 174.045 174.900 0.039 0.000 1.280 174 G CA -0.626 44.500 45.100 0.043 0.000 1.000 174 G HN 0.062 nan 8.290 nan 0.000 0.516 175 E N 0.131 120.350 120.200 0.032 0.000 2.491 175 E HA 0.398 4.749 4.350 0.001 0.000 0.250 175 E C -0.112 176.505 176.600 0.028 0.000 1.061 175 E CA 0.670 57.086 56.400 0.027 0.000 0.942 175 E CB 0.062 29.776 29.700 0.024 0.000 0.957 175 E HN 0.453 nan 8.360 nan 0.000 0.480 176 T N 3.738 118.309 114.554 0.029 0.000 2.841 176 T HA 0.420 4.770 4.350 0.001 0.000 0.283 176 T C -0.907 173.808 174.700 0.025 0.000 1.000 176 T CA -0.663 61.456 62.100 0.031 0.000 0.977 176 T CB 1.505 70.399 68.868 0.044 0.000 0.979 176 T HN 0.217 nan 8.240 nan 0.000 0.446 177 V N 3.606 123.534 119.914 0.022 0.000 2.495 177 V HA 0.805 4.926 4.120 0.001 0.000 0.298 177 V C 0.248 176.353 176.094 0.019 0.000 1.031 177 V CA -0.781 61.530 62.300 0.018 0.000 0.871 177 V CB 1.754 33.585 31.823 0.014 0.000 0.988 177 V HN 1.130 nan 8.190 nan 0.000 0.432 178 T N 0.479 115.044 114.554 0.018 0.000 2.896 178 T HA 0.829 5.179 4.350 0.001 0.000 0.297 178 T C -0.486 174.226 174.700 0.019 0.000 1.108 178 T CA -0.600 61.511 62.100 0.018 0.000 1.004 178 T CB 2.055 70.934 68.868 0.019 0.000 1.159 178 T HN 0.888 nan 8.240 nan 0.000 0.499 179 S N -0.325 115.389 115.700 0.023 0.000 2.570 179 S HA 0.994 5.465 4.470 0.001 0.000 0.286 179 S C 0.018 174.647 174.600 0.050 0.000 1.099 179 S CA -0.252 57.970 58.200 0.037 0.000 0.913 179 S CB 1.697 64.915 63.200 0.030 0.000 1.085 179 S HN 1.667 nan 8.310 nan 0.000 0.480 180 G N 0.658 109.505 108.800 0.078 0.000 2.694 180 G HA2 0.662 4.623 3.960 0.001 0.000 0.246 180 G HA3 0.662 4.623 3.960 0.001 0.000 0.246 180 G C -1.272 173.695 174.900 0.112 0.000 1.205 180 G CA -0.306 44.841 45.100 0.078 0.000 0.891 180 G HN 1.492 nan 8.290 nan 0.000 0.515 181 I N -2.248 118.335 120.570 0.022 0.000 3.174 181 I HA 0.775 4.945 4.170 0.001 0.000 0.313 181 I C -0.703 175.381 176.117 -0.055 0.000 1.155 181 I CA -1.406 59.861 61.300 -0.055 0.000 0.977 181 I CB 2.035 39.928 38.000 -0.179 0.000 1.248 181 I HN 0.291 nan 8.210 nan 0.000 0.453 182 V N 3.090 122.963 119.914 -0.068 0.000 2.446 182 V HA 0.072 4.193 4.120 0.001 0.000 0.276 182 V C 1.035 177.099 176.094 -0.050 0.000 1.030 182 V CA 0.467 62.741 62.300 -0.043 0.000 1.033 182 V CB 0.530 32.335 31.823 -0.030 0.000 0.993 182 V HN 0.919 nan 8.190 nan 0.000 0.477 183 S N 3.278 118.954 115.700 -0.041 0.000 2.439 183 S HA 0.447 4.918 4.470 0.001 0.000 0.224 183 S C 0.616 175.210 174.600 -0.009 0.000 1.029 183 S CA 0.703 58.880 58.200 -0.037 0.000 0.946 183 S CB 0.361 63.529 63.200 -0.053 0.000 0.797 183 S HN 1.002 nan 8.310 nan 0.000 0.504 184 A N 0.252 123.080 122.820 0.014 0.000 2.601 184 A HA 0.737 5.057 4.320 0.001 0.000 0.291 184 A C -1.991 175.636 177.584 0.072 0.000 1.075 184 A CA -0.731 51.333 52.037 0.045 0.000 0.671 184 A CB 0.692 19.734 19.000 0.070 0.000 1.277 184 A HN 0.185 nan 8.150 nan 0.000 0.417 185 L N 0.104 121.372 121.223 0.075 0.000 2.371 185 L HA 0.688 5.028 4.340 0.001 0.000 0.262 185 L C 1.172 178.097 176.870 0.091 0.000 1.006 185 L CA -0.033 54.858 54.840 0.084 0.000 0.818 185 L CB 2.148 44.238 42.059 0.053 0.000 1.354 185 L HN 1.833 nan 8.230 nan 0.000 0.415 186 G N 0.824 109.681 108.800 0.096 0.000 2.160 186 G HA2 -0.216 3.744 3.960 0.001 0.000 0.251 186 G HA3 -0.216 3.744 3.960 0.001 0.000 0.251 186 G C 0.270 175.225 174.900 0.093 0.000 1.008 186 G CA -0.304 44.837 45.100 0.069 0.000 0.724 186 G HN 0.421 nan 8.290 nan 0.000 0.514 187 R N 0.562 121.166 120.500 0.175 0.000 2.537 187 R HA 0.498 4.839 4.340 0.001 0.000 0.280 187 R C 0.659 177.067 176.300 0.181 0.000 1.058 187 R CA 1.018 57.242 56.100 0.206 0.000 1.057 187 R CB 0.914 31.418 30.300 0.340 0.000 0.973 187 R HN 0.958 nan 8.270 nan 0.000 0.438 188 S N -0.990 114.770 115.700 0.100 0.000 2.615 188 S HA 0.685 5.155 4.470 0.001 0.000 0.269 188 S C 0.427 175.040 174.600 0.021 0.000 1.161 188 S CA -0.182 58.048 58.200 0.051 0.000 0.817 188 S CB 2.124 65.311 63.200 -0.021 0.000 1.131 188 S HN 0.702 nan 8.310 nan 0.000 0.467 189 G N -0.314 108.489 108.800 0.005 0.000 2.260 189 G HA2 -0.175 3.785 3.960 0.001 0.000 0.179 189 G HA3 -0.175 3.785 3.960 0.001 0.000 0.179 189 G C 0.644 175.527 174.900 -0.030 0.000 1.002 189 G CA 0.011 45.103 45.100 -0.013 0.000 0.677 189 G HN 0.783 nan 8.290 nan 0.000 0.486 190 L N -0.279 120.922 121.223 -0.036 0.000 2.046 190 L HA 0.102 4.442 4.340 0.001 0.000 0.208 190 L C 0.986 177.837 176.870 -0.032 0.000 1.077 190 L CA 1.476 56.275 54.840 -0.068 0.000 0.747 190 L CB -0.265 41.722 42.059 -0.119 0.000 0.896 190 L HN 0.306 nan 8.230 nan 0.000 0.432 191 N N -0.864 117.833 118.700 -0.005 0.000 2.571 191 N HA 0.307 5.048 4.740 0.001 0.000 0.286 191 N C 0.170 175.662 175.510 -0.030 0.000 1.138 191 N CA 0.130 53.171 53.050 -0.015 0.000 0.859 191 N CB 1.885 40.369 38.487 -0.005 0.000 1.414 191 N HN -0.002 nan 8.380 nan 0.000 0.529 192 A N 2.518 125.315 122.820 -0.038 0.000 2.216 192 A HA -0.106 4.214 4.320 0.001 0.000 0.214 192 A C 1.409 178.946 177.584 -0.080 0.000 1.160 192 A CA 1.291 53.297 52.037 -0.051 0.000 0.725 192 A CB -0.237 18.738 19.000 -0.041 0.000 0.784 192 A HN 0.814 nan 8.150 nan 0.000 0.472 193 E N -0.635 119.517 120.200 -0.079 0.000 2.400 193 E HA 0.032 4.383 4.350 0.001 0.000 0.195 193 E C -0.159 176.341 176.600 -0.165 0.000 1.012 193 E CA -0.345 55.990 56.400 -0.109 0.000 0.875 193 E CB -0.111 29.551 29.700 -0.063 0.000 0.859 193 E HN 0.385 nan 8.360 nan 0.000 0.498 194 N N 0.927 119.555 118.700 -0.119 0.000 2.493 194 N HA 0.122 4.862 4.740 0.001 0.000 0.275 194 N C -1.170 174.229 175.510 -0.184 0.000 1.186 194 N CA -0.323 52.675 53.050 -0.088 0.000 0.978 194 N CB 0.401 38.894 38.487 0.010 0.000 1.184 194 N HN 0.083 nan 8.380 nan 0.000 0.487 195 Y N 0.468 120.727 120.300 -0.067 0.000 2.504 195 Y HA 0.151 4.701 4.550 0.001 0.000 0.351 195 Y C 0.484 176.259 175.900 -0.208 0.000 0.988 195 Y CA -0.367 57.668 58.100 -0.108 0.000 1.239 195 Y CB 0.010 38.414 38.460 -0.093 0.000 1.128 195 Y HN 0.329 nan 8.280 nan 0.000 0.525 196 E N 1.396 121.489 120.200 -0.178 0.000 2.218 196 E HA 0.359 4.709 4.350 0.001 0.000 0.263 196 E C -1.162 175.168 176.600 -0.450 0.000 0.879 196 E CA -1.021 55.057 56.400 -0.535 0.000 0.762 196 E CB 1.702 31.042 29.700 -0.599 0.000 1.166 196 E HN 0.345 nan 8.360 nan 0.000 0.415 197 N N 3.265 121.653 118.700 -0.520 0.000 2.672 197 N HA 0.196 4.936 4.740 0.001 0.000 0.295 197 N C -1.749 173.673 175.510 -0.146 0.000 1.924 197 N CA -0.470 52.438 53.050 -0.236 0.000 0.851 197 N CB 0.131 38.546 38.487 -0.121 0.000 1.281 197 N HN 0.310 nan 8.380 nan 0.000 0.494 198 F N 0.771 120.760 119.950 0.065 0.000 2.518 198 F HA 0.307 4.835 4.527 0.001 0.000 0.359 198 F C 1.251 177.131 175.800 0.134 0.000 1.118 198 F CA -0.271 57.800 58.000 0.119 0.000 1.287 198 F CB 0.490 39.600 39.000 0.183 0.000 1.132 198 F HN 0.060 nan 8.300 nan 0.000 0.587 199 I N 2.477 123.257 120.570 0.351 0.000 2.428 199 I HA 0.178 4.348 4.170 0.001 0.000 0.289 199 I C -0.015 176.228 176.117 0.211 0.000 1.019 199 I CA -0.325 61.104 61.300 0.216 0.000 1.351 199 I CB 1.009 39.092 38.000 0.138 0.000 1.412 199 I HN 0.545 nan 8.210 nan 0.000 0.513 200 Q N 4.585 124.458 119.800 0.121 0.000 2.309 200 Q HA 0.542 4.883 4.340 0.001 0.000 0.264 200 Q C -0.942 175.002 176.000 -0.092 0.000 1.008 200 Q CA -0.439 55.339 55.803 -0.043 0.000 0.853 200 Q CB 2.114 30.842 28.738 -0.015 0.000 1.314 200 Q HN 0.703 nan 8.270 nan 0.000 0.448 201 T N 0.759 115.205 114.554 -0.179 0.000 2.894 201 T HA 0.214 4.565 4.350 0.001 0.000 0.309 201 T C -0.873 173.744 174.700 -0.137 0.000 1.208 201 T CA -0.549 61.482 62.100 -0.116 0.000 1.016 201 T CB 1.082 69.909 68.868 -0.068 0.000 1.192 201 T HN 0.771 nan 8.240 nan 0.000 0.491 202 D N 1.467 121.817 120.400 -0.083 0.000 2.368 202 D HA 0.307 4.948 4.640 0.001 0.000 0.218 202 D C 0.728 177.005 176.300 -0.039 0.000 1.112 202 D CA -0.286 53.672 54.000 -0.069 0.000 0.834 202 D CB -0.171 40.601 40.800 -0.048 0.000 0.953 202 D HN 0.622 nan 8.370 nan 0.000 0.505 203 A N 0.668 123.469 122.820 -0.031 0.000 2.488 203 A HA 0.517 4.837 4.320 0.001 0.000 0.249 203 A C 0.801 178.371 177.584 -0.023 0.000 1.083 203 A CA -0.088 51.943 52.037 -0.011 0.000 0.768 203 A CB 0.044 19.044 19.000 0.001 0.000 1.017 203 A HN 0.412 nan 8.150 nan 0.000 0.496 204 A N 2.956 125.773 122.820 -0.006 0.000 2.548 204 A HA 0.459 4.779 4.320 0.001 0.000 0.247 204 A C 0.024 177.605 177.584 -0.005 0.000 1.067 204 A CA 0.486 52.522 52.037 -0.001 0.000 0.757 204 A CB -0.452 18.560 19.000 0.019 0.000 0.996 204 A HN 0.751 nan 8.150 nan 0.000 0.504 205 I N 3.636 124.196 120.570 -0.017 0.000 2.499 205 I HA 0.341 4.512 4.170 0.001 0.000 0.288 205 I C -0.412 175.690 176.117 -0.026 0.000 1.048 205 I CA -0.535 60.750 61.300 -0.026 0.000 1.062 205 I CB 2.011 39.984 38.000 -0.046 0.000 1.238 205 I HN 0.709 nan 8.210 nan 0.000 0.426 206 N N 4.195 122.862 118.700 -0.054 0.000 2.831 206 N HA 0.464 5.205 4.740 0.001 0.000 0.276 206 N C -0.757 174.586 175.510 -0.279 0.000 1.416 206 N CA -1.044 51.931 53.050 -0.125 0.000 0.799 206 N CB 1.696 40.153 38.487 -0.050 0.000 1.554 206 N HN 0.415 nan 8.380 nan 0.000 0.541 207 R N -0.025 120.204 120.500 -0.452 0.000 2.485 207 R HA 0.139 4.480 4.340 0.001 0.000 0.304 207 R C 1.074 177.088 176.300 -0.476 0.000 0.934 207 R CA 1.664 57.503 56.100 -0.435 0.000 1.102 207 R CB -0.360 29.666 30.300 -0.457 0.000 0.906 207 R HN 0.933 nan 8.270 nan 0.000 0.407 208 G N 2.579 111.249 108.800 -0.218 0.000 2.253 208 G HA2 -0.278 3.682 3.960 0.001 0.000 0.209 208 G HA3 -0.278 3.682 3.960 0.001 0.000 0.209 208 G C 0.653 175.502 174.900 -0.084 0.000 0.997 208 G CA 0.117 45.132 45.100 -0.142 0.000 0.640 208 G HN 0.643 nan 8.290 nan 0.000 0.496 209 N N 1.097 119.744 118.700 -0.088 0.000 2.494 209 N HA 0.461 5.201 4.740 0.001 0.000 0.182 209 N C 1.280 176.783 175.510 -0.013 0.000 1.076 209 N CA 0.718 53.743 53.050 -0.042 0.000 0.908 209 N CB 0.111 38.574 38.487 -0.041 0.000 0.967 209 N HN 0.804 nan 8.380 nan 0.000 0.449 210 A N -0.139 122.681 122.820 -0.001 0.000 2.477 210 A HA 0.459 4.779 4.320 0.001 0.000 0.246 210 A C 1.516 179.085 177.584 -0.025 0.000 1.078 210 A CA 0.496 52.546 52.037 0.022 0.000 0.770 210 A CB -0.354 18.694 19.000 0.080 0.000 1.011 210 A HN 0.399 nan 8.150 nan 0.000 0.494 211 G N 1.545 110.337 108.800 -0.014 0.000 2.225 211 G HA2 -0.052 3.908 3.960 0.001 0.000 0.254 211 G HA3 -0.052 3.908 3.960 0.001 0.000 0.254 211 G C 0.996 175.896 174.900 -0.001 0.000 0.988 211 G CA 0.600 45.688 45.100 -0.020 0.000 0.625 211 G HN 1.930 nan 8.290 nan 0.000 0.527 212 G N 0.106 108.909 108.800 0.004 0.000 2.651 212 G HA2 0.672 4.633 3.960 0.001 0.000 0.260 212 G HA3 0.672 4.633 3.960 0.001 0.000 0.260 212 G C 0.449 175.359 174.900 0.017 0.000 1.216 212 G CA 0.548 45.653 45.100 0.008 0.000 0.913 212 G HN 1.548 nan 8.290 nan 0.000 0.535 213 A N -0.807 122.023 122.820 0.016 0.000 2.310 213 A HA 0.623 4.944 4.320 0.001 0.000 0.299 213 A C -0.708 176.891 177.584 0.024 0.000 1.147 213 A CA -0.390 51.660 52.037 0.021 0.000 0.818 213 A CB 1.216 20.226 19.000 0.017 0.000 1.096 213 A HN 0.830 nan 8.150 nan 0.000 0.495 214 L N 3.548 124.789 121.223 0.030 0.000 2.343 214 L HA 0.666 5.006 4.340 0.001 0.000 0.278 214 L C -0.341 176.549 176.870 0.032 0.000 0.996 214 L CA -0.355 54.503 54.840 0.031 0.000 0.831 214 L CB 1.713 43.795 42.059 0.038 0.000 1.232 214 L HN 0.822 nan 8.230 nan 0.000 0.413 215 V N 2.232 122.164 119.914 0.031 0.000 3.074 215 V HA 0.771 4.891 4.120 0.001 0.000 0.314 215 V C -0.413 175.704 176.094 0.039 0.000 1.117 215 V CA -0.731 61.588 62.300 0.031 0.000 1.014 215 V CB 1.907 33.745 31.823 0.025 0.000 1.057 215 V HN 0.900 nan 8.190 nan 0.000 0.438 216 N N 1.610 120.333 118.700 0.039 0.000 2.418 216 N HA 0.353 5.093 4.740 0.001 0.000 0.283 216 N C 0.679 176.217 175.510 0.046 0.000 1.267 216 N CA -0.607 52.473 53.050 0.050 0.000 0.975 216 N CB 0.172 38.686 38.487 0.046 0.000 1.167 216 N HN 0.697 nan 8.380 nan 0.000 0.581 217 L N -1.320 119.936 121.223 0.055 0.000 2.450 217 L HA -0.023 4.317 4.340 0.001 0.000 0.224 217 L C 0.757 177.639 176.870 0.020 0.000 1.149 217 L CA 0.833 55.694 54.840 0.034 0.000 0.816 217 L CB -0.555 41.524 42.059 0.034 0.000 0.932 217 L HN 0.513 nan 8.230 nan 0.000 0.449 218 N N 0.275 118.989 118.700 0.023 0.000 2.268 218 N HA 0.084 4.825 4.740 0.001 0.000 0.204 218 N C 1.180 176.699 175.510 0.014 0.000 1.124 218 N CA 0.776 53.836 53.050 0.016 0.000 0.838 218 N CB 0.721 39.218 38.487 0.017 0.000 0.994 218 N HN 0.288 nan 8.380 nan 0.000 0.489 219 G N 1.041 109.850 108.800 0.016 0.000 2.221 219 G HA2 -0.280 3.680 3.960 0.001 0.000 0.265 219 G HA3 -0.280 3.680 3.960 0.001 0.000 0.265 219 G C -0.340 174.569 174.900 0.014 0.000 1.041 219 G CA 0.084 45.192 45.100 0.014 0.000 0.807 219 G HN 0.418 nan 8.290 nan 0.000 0.502 220 E N -0.932 119.278 120.200 0.017 0.000 2.191 220 E HA 0.539 4.889 4.350 0.001 0.000 0.278 220 E C 0.097 176.709 176.600 0.020 0.000 0.972 220 E CA -1.154 55.256 56.400 0.017 0.000 0.804 220 E CB 1.895 31.605 29.700 0.016 0.000 1.110 220 E HN 0.175 nan 8.360 nan 0.000 0.394 221 L N 4.788 126.022 121.223 0.018 0.000 2.477 221 L HA 0.080 4.421 4.340 0.001 0.000 0.272 221 L C 0.478 177.362 176.870 0.024 0.000 1.157 221 L CA 0.708 55.560 54.840 0.021 0.000 0.889 221 L CB 0.214 42.283 42.059 0.018 0.000 1.158 221 L HN 0.685 nan 8.230 nan 0.000 0.473 222 I N 1.447 122.035 120.570 0.030 0.000 4.187 222 I HA 0.592 4.762 4.170 0.001 0.000 0.326 222 I C 0.649 176.791 176.117 0.043 0.000 1.302 222 I CA 0.249 61.569 61.300 0.033 0.000 1.196 222 I CB 0.274 38.294 38.000 0.035 0.000 1.095 222 I HN 0.610 nan 8.210 nan 0.000 0.411 223 G N 1.542 110.371 108.800 0.047 0.000 2.559 223 G HA2 0.529 4.489 3.960 0.001 0.000 0.291 223 G HA3 0.529 4.489 3.960 0.001 0.000 0.291 223 G C -1.752 173.186 174.900 0.063 0.000 1.424 223 G CA -0.466 44.673 45.100 0.065 0.000 0.786 223 G HN -0.012 nan 8.290 nan 0.000 0.485 224 I N 1.796 122.416 120.570 0.083 0.000 2.418 224 I HA 0.278 4.448 4.170 0.001 0.000 0.287 224 I C -0.718 175.458 176.117 0.099 0.000 1.008 224 I CA -1.126 60.219 61.300 0.075 0.000 1.104 224 I CB 1.484 39.525 38.000 0.068 0.000 1.264 224 I HN 0.339 nan 8.210 nan 0.000 0.438 225 N N 4.830 123.573 118.700 0.070 0.000 2.468 225 N HA 0.146 4.887 4.740 0.001 0.000 0.265 225 N C 0.751 176.315 175.510 0.090 0.000 1.199 225 N CA 0.241 53.331 53.050 0.067 0.000 0.928 225 N CB 1.239 39.744 38.487 0.031 0.000 1.059 225 N HN 0.551 nan 8.380 nan 0.000 0.467 226 T N -0.320 114.298 114.554 0.106 0.000 3.075 226 T HA 0.383 4.733 4.350 0.001 0.000 0.251 226 T C 0.412 175.174 174.700 0.104 0.000 0.979 226 T CA 0.221 62.418 62.100 0.161 0.000 1.033 226 T CB 0.497 69.499 68.868 0.223 0.000 1.104 226 T HN 0.640 nan 8.240 nan 0.000 0.473 227 A N 1.162 123.991 122.820 0.015 0.000 2.602 227 A HA 0.853 5.173 4.320 0.001 0.000 0.290 227 A C -1.822 175.827 177.584 0.109 0.000 1.114 227 A CA -0.998 51.044 52.037 0.008 0.000 0.683 227 A CB 1.013 19.951 19.000 -0.102 0.000 1.281 227 A HN 0.473 nan 8.150 nan 0.000 0.416 228 I N -2.022 118.610 120.570 0.103 0.000 2.969 228 I HA 0.792 4.962 4.170 0.001 0.000 0.307 228 I C -1.561 174.655 176.117 0.165 0.000 1.149 228 I CA -1.133 60.222 61.300 0.092 0.000 1.008 228 I CB 2.029 40.024 38.000 -0.008 0.000 1.232 228 I HN 0.530 nan 8.210 nan 0.000 0.435 229 L N 4.254 125.578 121.223 0.169 0.000 2.272 229 L HA 0.823 5.164 4.340 0.001 0.000 0.284 229 L C -0.449 176.454 176.870 0.056 0.000 1.045 229 L CA -0.208 54.718 54.840 0.144 0.000 0.842 229 L CB 0.462 42.644 42.059 0.205 0.000 1.224 229 L HN 0.838 nan 8.230 nan 0.000 0.430 230 A N 5.742 128.586 122.820 0.040 0.000 2.476 230 A HA 0.691 5.011 4.320 0.001 0.000 0.280 230 A C -2.138 175.460 177.584 0.024 0.000 1.081 230 A CA -0.784 51.269 52.037 0.027 0.000 0.753 230 A CB 0.929 19.945 19.000 0.027 0.000 1.248 230 A HN 0.610 nan 8.150 nan 0.000 0.424 231 P HA -0.049 nan 4.420 nan 0.000 0.226 231 P C 0.417 177.728 177.300 0.018 0.000 1.153 231 P CA 1.420 64.531 63.100 0.017 0.000 0.777 231 P CB 0.314 32.023 31.700 0.015 0.000 0.794 232 D N -2.735 117.679 120.400 0.024 0.000 2.479 232 D HA 0.140 4.781 4.640 0.001 0.000 0.218 232 D C 1.138 177.463 176.300 0.042 0.000 1.177 232 D CA 0.164 54.181 54.000 0.028 0.000 0.830 232 D CB -0.425 40.390 40.800 0.025 0.000 1.014 232 D HN 0.125 nan 8.370 nan 0.000 0.503 233 G N 0.025 108.850 108.800 0.043 0.000 2.168 233 G HA2 -0.130 3.831 3.960 0.001 0.000 0.257 233 G HA3 -0.130 3.831 3.960 0.001 0.000 0.257 233 G C 0.494 175.453 174.900 0.098 0.000 0.997 233 G CA 0.126 45.262 45.100 0.060 0.000 0.708 233 G HN 0.836 nan 8.290 nan 0.000 0.520 234 G N -0.820 108.029 108.800 0.081 0.000 2.591 234 G HA2 0.558 4.518 3.960 0.001 0.000 0.306 234 G HA3 0.558 4.518 3.960 0.001 0.000 0.306 234 G C -0.455 174.482 174.900 0.063 0.000 1.334 234 G CA -0.172 44.990 45.100 0.103 0.000 0.981 234 G HN 0.588 nan 8.290 nan 0.000 0.491 235 N N 0.224 118.963 118.700 0.065 0.000 2.412 235 N HA 0.127 4.867 4.740 0.001 0.000 0.258 235 N C 1.227 176.745 175.510 0.013 0.000 1.236 235 N CA 0.097 53.162 53.050 0.026 0.000 0.882 235 N CB 0.341 38.842 38.487 0.024 0.000 1.066 235 N HN 0.484 nan 8.380 nan 0.000 0.465 236 I N -0.012 120.554 120.570 -0.006 0.000 4.050 236 I HA 0.505 4.675 4.170 0.001 0.000 0.327 236 I C 0.877 176.979 176.117 -0.025 0.000 1.473 236 I CA -0.359 60.936 61.300 -0.008 0.000 1.124 236 I CB 0.180 38.178 38.000 -0.002 0.000 1.129 236 I HN 0.673 nan 8.210 nan 0.000 0.428 237 G N 2.354 111.127 108.800 -0.044 0.000 2.148 237 G HA2 -0.131 3.829 3.960 0.001 0.000 0.203 237 G HA3 -0.131 3.829 3.960 0.001 0.000 0.203 237 G C -0.219 174.612 174.900 -0.114 0.000 0.993 237 G CA -0.133 44.929 45.100 -0.062 0.000 0.661 237 G HN 0.396 nan 8.290 nan 0.000 0.518 238 I N 1.387 121.862 120.570 -0.158 0.000 2.466 238 I HA 0.586 4.757 4.170 0.001 0.000 0.279 238 I C 0.567 176.384 176.117 -0.500 0.000 1.033 238 I CA -0.476 60.641 61.300 -0.305 0.000 1.123 238 I CB 1.540 39.415 38.000 -0.207 0.000 1.237 238 I HN 0.186 nan 8.210 nan 0.000 0.460 239 G N 5.012 113.438 108.800 -0.623 0.000 2.498 239 G HA2 0.818 4.778 3.960 0.001 0.000 0.312 239 G HA3 0.818 4.778 3.960 0.001 0.000 0.312 239 G C -1.387 172.998 174.900 -0.859 0.000 1.230 239 G CA -0.413 44.327 45.100 -0.600 0.000 0.968 239 G HN 0.287 nan 8.290 nan 0.000 0.481 240 F N 0.158 120.002 119.950 -0.177 0.000 2.540 240 F HA 0.747 5.275 4.527 0.000 0.000 0.317 240 F C 0.410 176.120 175.800 -0.151 0.000 1.104 240 F CA -0.807 57.037 58.000 -0.261 0.000 0.913 240 F CB 2.777 41.330 39.000 -0.746 0.000 1.170 240 F HN 0.686 nan 8.300 nan 0.000 0.450 241 A N 2.860 125.815 122.820 0.226 0.000 2.435 241 A HA 0.831 5.151 4.320 0.001 0.000 0.304 241 A C -0.933 176.904 177.584 0.422 0.000 1.064 241 A CA -0.773 51.415 52.037 0.252 0.000 0.727 241 A CB 1.053 20.137 19.000 0.141 0.000 1.284 241 A HN 0.738 nan 8.150 nan 0.000 0.415 242 I N 2.468 123.240 120.570 0.337 0.000 2.416 242 I HA 0.228 4.398 4.170 0.001 0.000 0.288 242 I C -2.069 174.123 176.117 0.126 0.000 1.051 242 I CA -1.673 59.764 61.300 0.228 0.000 1.375 242 I CB 1.135 39.230 38.000 0.159 0.000 1.407 242 I HN 0.376 nan 8.210 nan 0.000 0.516 243 P HA -0.031 nan 4.420 nan 0.000 0.267 243 P C 0.629 177.949 177.300 0.033 0.000 1.200 243 P CA 0.009 63.141 63.100 0.053 0.000 0.772 243 P CB 0.576 32.292 31.700 0.027 0.000 0.855 244 S N 0.923 116.640 115.700 0.029 0.000 2.447 244 S HA -0.090 4.381 4.470 0.001 0.000 0.233 244 S C 0.937 175.539 174.600 0.004 0.000 1.006 244 S CA 0.617 58.828 58.200 0.018 0.000 0.957 244 S CB -0.826 62.386 63.200 0.019 0.000 0.773 244 S HN 0.346 nan 8.310 nan 0.000 0.507 248 K N 1.039 121.424 120.400 -0.025 0.000 2.057 248 K HA -0.183 4.137 4.320 0.001 0.000 0.207 248 K C 1.746 178.324 176.600 -0.038 0.000 1.049 248 K CA 2.134 58.404 56.287 -0.029 0.000 0.931 248 K CB -0.011 32.477 32.500 -0.020 0.000 0.714 248 K HN 0.517 nan 8.250 nan 0.000 0.440 249 N N 0.742 119.417 118.700 -0.042 0.000 2.207 249 N HA -0.078 4.662 4.740 0.001 0.000 0.182 249 N C 1.871 177.348 175.510 -0.055 0.000 1.020 249 N CA 0.871 53.892 53.050 -0.048 0.000 0.858 249 N CB -0.156 38.297 38.487 -0.057 0.000 0.991 249 N HN 0.170 nan 8.380 nan 0.000 0.427 250 L N 0.591 121.776 121.223 -0.063 0.000 2.044 250 L HA -0.085 4.255 4.340 0.001 0.000 0.205 250 L C 2.497 179.328 176.870 -0.065 0.000 1.075 250 L CA 1.514 56.313 54.840 -0.069 0.000 0.747 250 L CB -1.011 41.005 42.059 -0.071 0.000 0.903 250 L HN 0.298 nan 8.230 nan 0.000 0.435 251 T N -2.881 111.630 114.554 -0.071 0.000 2.777 251 T HA -0.168 4.182 4.350 0.001 0.000 0.266 251 T C 2.079 176.701 174.700 -0.129 0.000 1.040 251 T CA 1.284 63.322 62.100 -0.103 0.000 1.141 251 T CB -0.647 68.159 68.868 -0.103 0.000 0.868 251 T HN 0.413 nan 8.240 nan 0.000 0.444 252 S N 1.292 116.934 115.700 -0.096 0.000 2.419 252 S HA -0.093 4.377 4.470 0.001 0.000 0.235 252 S C 1.245 175.806 174.600 -0.064 0.000 1.019 252 S CA 0.271 58.416 58.200 -0.091 0.000 0.982 252 S CB -0.702 62.467 63.200 -0.052 0.000 0.789 252 S HN 0.729 nan 8.310 nan 0.000 0.490 256 E N -0.507 119.501 120.200 -0.321 0.000 2.166 256 E HA 0.066 4.416 4.350 0.001 0.000 0.192 256 E C 1.194 177.391 176.600 -0.672 0.000 0.967 256 E CA 1.367 57.411 56.400 -0.593 0.000 0.840 256 E CB 0.219 29.338 29.700 -0.967 0.000 0.795 256 E HN 0.796 nan 8.360 nan 0.000 0.470 257 Y N -1.431 118.840 120.300 -0.049 0.000 2.432 257 Y HA 0.349 4.899 4.550 0.001 0.000 0.252 257 Y C 1.544 177.418 175.900 -0.042 0.000 1.097 257 Y CA 0.138 58.214 58.100 -0.040 0.000 1.250 257 Y CB 1.410 39.845 38.460 -0.041 0.000 1.245 257 Y HN 0.112 nan 8.280 nan 0.000 0.522 258 G N 0.753 109.586 108.800 0.055 0.000 2.225 258 G HA2 -0.261 3.699 3.960 0.001 0.000 0.254 258 G HA3 -0.261 3.699 3.960 0.001 0.000 0.254 258 G C 0.187 175.096 174.900 0.015 0.000 0.988 258 G CA 0.536 45.646 45.100 0.016 0.000 0.625 258 G HN 0.506 nan 8.290 nan 0.000 0.527 259 Q N -1.280 118.547 119.800 0.044 0.000 2.707 259 Q HA 0.699 5.040 4.340 0.001 0.000 0.307 259 Q C -0.484 175.524 176.000 0.013 0.000 0.934 259 Q CA -0.587 55.223 55.803 0.011 0.000 0.753 259 Q CB 1.936 30.671 28.738 -0.005 0.000 1.478 259 Q HN 1.204 nan 8.270 nan 0.000 0.458 260 V N -2.079 117.820 119.914 -0.025 0.000 2.407 260 V HA 0.834 4.955 4.120 0.001 0.000 0.278 260 V C -0.287 175.761 176.094 -0.077 0.000 1.037 260 V CA -0.115 62.154 62.300 -0.051 0.000 0.900 260 V CB 0.188 31.963 31.823 -0.081 0.000 0.983 260 V HN 0.917 nan 8.190 nan 0.000 0.459 261 K N 3.603 123.940 120.400 -0.107 0.000 2.219 261 K HA 0.513 4.833 4.320 0.001 0.000 0.280 261 K C 0.091 176.625 176.600 -0.110 0.000 1.104 261 K CA -0.630 55.581 56.287 -0.126 0.000 0.925 261 K CB 0.336 32.718 32.500 -0.196 0.000 1.261 261 K HN 0.893 nan 8.250 nan 0.000 0.445 262 R N 1.215 121.660 120.500 -0.092 0.000 2.491 262 R HA 0.441 4.781 4.340 0.001 0.000 0.283 262 R C 0.679 176.937 176.300 -0.070 0.000 1.072 262 R CA 0.956 57.001 56.100 -0.091 0.000 1.048 262 R CB 1.015 31.275 30.300 -0.067 0.000 0.983 262 R HN 0.785 nan 8.270 nan 0.000 0.450 263 G N 2.134 110.892 108.800 -0.072 0.000 2.441 263 G HA2 0.507 4.467 3.960 0.001 0.000 0.334 263 G HA3 0.507 4.467 3.960 0.001 0.000 0.334 263 G C -1.284 173.597 174.900 -0.032 0.000 1.161 263 G CA -0.566 44.502 45.100 -0.053 0.000 0.935 263 G HN 0.685 nan 8.290 nan 0.000 0.488 264 E N 0.338 120.523 120.200 -0.024 0.000 2.343 264 E HA 0.360 4.710 4.350 0.001 0.000 0.278 264 E C -0.549 176.041 176.600 -0.018 0.000 0.910 264 E CA -0.887 55.506 56.400 -0.011 0.000 0.757 264 E CB 1.651 31.354 29.700 0.005 0.000 1.218 264 E HN 0.155 nan 8.360 nan 0.000 0.435 265 L N 2.342 123.553 121.223 -0.020 0.000 2.240 265 L HA 0.258 4.599 4.340 0.001 0.000 0.211 265 L C 1.376 178.239 176.870 -0.013 0.000 1.106 265 L CA 1.605 56.432 54.840 -0.022 0.000 0.793 265 L CB -0.494 41.546 42.059 -0.032 0.000 0.927 265 L HN 1.020 nan 8.230 nan 0.000 0.446 266 G N 0.707 109.505 108.800 -0.003 0.000 2.545 266 G HA2 -0.160 3.801 3.960 0.001 0.000 0.279 266 G HA3 -0.160 3.801 3.960 0.001 0.000 0.279 266 G C -0.181 174.722 174.900 0.006 0.000 1.131 266 G CA 0.363 45.465 45.100 0.003 0.000 1.100 266 G HN 0.420 nan 8.290 nan 0.000 0.525 270 T N -0.725 113.444 114.554 -0.642 0.000 2.762 270 T HA 0.504 4.854 4.350 0.001 0.000 0.301 270 T C -1.455 173.129 174.700 -0.194 0.000 1.299 270 T CA -0.555 61.220 62.100 -0.541 0.000 1.005 270 T CB 1.705 70.447 68.868 -0.211 0.000 1.377 270 T HN 0.466 nan 8.240 nan 0.000 0.504 271 E N 1.936 122.078 120.200 -0.097 0.000 2.417 271 E HA 0.117 4.467 4.350 0.001 0.000 0.261 271 E C -0.236 176.384 176.600 0.032 0.000 1.000 271 E CA -0.271 56.153 56.400 0.041 0.000 0.919 271 E CB 0.564 30.279 29.700 0.025 0.000 0.955 271 E HN 0.439 nan 8.360 nan 0.000 0.455 272 L N 4.897 126.166 121.223 0.075 0.000 2.363 272 L HA 0.085 4.426 4.340 0.001 0.000 0.286 272 L C -0.211 176.656 176.870 -0.005 0.000 1.106 272 L CA -0.336 54.517 54.840 0.023 0.000 0.859 272 L CB -0.486 41.616 42.059 0.073 0.000 1.223 272 L HN 0.360 nan 8.230 nan 0.000 0.446 273 N N 1.545 120.219 118.700 -0.043 0.000 2.478 273 N HA 0.251 4.991 4.740 0.001 0.000 0.275 273 N C 0.699 176.181 175.510 -0.046 0.000 1.221 273 N CA -0.166 52.864 53.050 -0.034 0.000 0.979 273 N CB 0.778 39.243 38.487 -0.036 0.000 1.202 273 N HN 0.340 nan 8.380 nan 0.000 0.564 274 S N -0.942 114.739 115.700 -0.033 0.000 2.382 274 S HA -0.125 4.346 4.470 0.001 0.000 0.228 274 S C 1.203 175.775 174.600 -0.046 0.000 1.027 274 S CA 0.915 59.096 58.200 -0.033 0.000 0.991 274 S CB -0.403 62.785 63.200 -0.021 0.000 0.823 274 S HN 0.559 nan 8.310 nan 0.000 0.469 275 E N 1.095 121.264 120.200 -0.051 0.000 2.072 275 E HA -0.083 4.267 4.350 0.001 0.000 0.191 275 E C 2.118 178.667 176.600 -0.086 0.000 0.985 275 E CA 0.700 57.065 56.400 -0.058 0.000 0.801 275 E CB -0.688 28.980 29.700 -0.052 0.000 0.750 275 E HN 0.524 nan 8.360 nan 0.000 0.452 276 L N 0.519 121.672 121.223 -0.117 0.000 2.141 276 L HA -0.051 4.289 4.340 0.001 0.000 0.209 276 L C 2.212 178.965 176.870 -0.194 0.000 1.094 276 L CA 1.194 55.920 54.840 -0.191 0.000 0.763 276 L CB -0.163 41.740 42.059 -0.260 0.000 0.908 276 L HN 0.045 nan 8.230 nan 0.000 0.437 277 A N -0.375 122.367 122.820 -0.130 0.000 2.014 277 A HA -0.165 4.155 4.320 0.001 0.000 0.218 277 A C 2.226 179.769 177.584 -0.068 0.000 1.163 277 A CA 1.369 53.350 52.037 -0.092 0.000 0.652 277 A CB -0.249 18.720 19.000 -0.052 0.000 0.808 277 A HN 0.433 nan 8.150 nan 0.000 0.449 278 K N 0.189 120.551 120.400 -0.064 0.000 2.007 278 K HA 0.142 4.462 4.320 0.001 0.000 0.206 278 K C 1.399 177.969 176.600 -0.051 0.000 1.047 278 K CA 0.606 56.865 56.287 -0.047 0.000 0.937 278 K CB -0.420 32.055 32.500 -0.041 0.000 0.718 278 K HN 0.462 nan 8.250 nan 0.000 0.438 282 V N 1.034 120.945 119.914 -0.004 0.000 2.532 282 V HA 0.251 4.371 4.120 0.001 0.000 0.295 282 V C 1.138 177.233 176.094 0.003 0.000 1.041 282 V CA -0.397 61.908 62.300 0.008 0.000 0.926 282 V CB 1.906 33.739 31.823 0.016 0.000 0.992 282 V HN 0.165 nan 8.190 nan 0.000 0.457 283 D N 2.011 122.418 120.400 0.011 0.000 2.162 283 D HA 0.067 4.707 4.640 0.001 0.000 0.205 283 D C 1.014 177.319 176.300 0.008 0.000 0.964 283 D CA 0.942 54.947 54.000 0.008 0.000 0.847 283 D CB 0.324 41.130 40.800 0.010 0.000 0.988 283 D HN 0.675 nan 8.370 nan 0.000 0.480 284 A N 0.807 123.637 122.820 0.016 0.000 2.477 284 A HA 0.090 4.411 4.320 0.001 0.000 0.246 284 A C 0.676 178.268 177.584 0.013 0.000 1.078 284 A CA 0.096 52.144 52.037 0.019 0.000 0.770 284 A CB 0.610 19.628 19.000 0.030 0.000 1.011 284 A HN -0.058 nan 8.150 nan 0.000 0.494 285 Q N 0.141 119.947 119.800 0.011 0.000 2.246 285 Q HA 0.286 4.627 4.340 0.001 0.000 0.202 285 Q C 0.110 176.118 176.000 0.014 0.000 0.883 285 Q CA 0.602 56.408 55.803 0.005 0.000 0.952 285 Q CB 0.193 28.932 28.738 0.002 0.000 1.078 285 Q HN 0.687 nan 8.270 nan 0.000 0.493 286 R N -1.840 118.677 120.500 0.027 0.000 2.634 286 R HA 0.672 5.012 4.340 0.001 0.000 0.263 286 R C -1.093 175.242 176.300 0.058 0.000 1.060 286 R CA 0.016 56.140 56.100 0.041 0.000 0.898 286 R CB 1.618 31.939 30.300 0.035 0.000 1.253 286 R HN 0.183 nan 8.270 nan 0.000 0.461 287 G N 0.584 109.434 108.800 0.083 0.000 2.369 287 G HA2 0.367 4.327 3.960 0.001 0.000 0.295 287 G HA3 0.367 4.327 3.960 0.001 0.000 0.295 287 G C -1.839 173.164 174.900 0.172 0.000 1.298 287 G CA -0.419 44.743 45.100 0.103 0.000 0.940 287 G HN 0.671 nan 8.290 nan 0.000 0.536 288 A N -0.271 122.666 122.820 0.195 0.000 2.260 288 A HA 0.705 5.025 4.320 0.001 0.000 0.308 288 A C -0.629 177.155 177.584 0.333 0.000 1.254 288 A CA -0.360 51.886 52.037 0.349 0.000 0.874 288 A CB 0.352 19.507 19.000 0.258 0.000 1.153 288 A HN 1.695 nan 8.150 nan 0.000 0.527 289 F N 4.014 124.069 119.950 0.174 0.000 2.411 289 F HA 0.455 4.982 4.527 0.000 0.000 0.355 289 F C -0.004 175.849 175.800 0.087 0.000 1.117 289 F CA -0.506 57.542 58.000 0.081 0.000 1.139 289 F CB 1.146 40.154 39.000 0.013 0.000 1.120 289 F HN 0.302 nan 8.300 nan 0.000 0.493 290 V N 7.163 126.726 119.914 -0.585 0.000 2.381 290 V HA -0.025 4.095 4.120 0.001 0.000 0.257 290 V C 0.985 176.630 176.094 -0.749 0.000 1.057 290 V CA 0.526 62.548 62.300 -0.463 0.000 1.013 290 V CB 0.337 31.992 31.823 -0.281 0.000 1.069 290 V HN 1.018 nan 8.190 nan 0.000 0.484 291 S N 4.279 119.731 115.700 -0.413 0.000 2.355 291 S HA -0.072 4.398 4.470 0.001 0.000 0.222 291 S C 0.696 175.195 174.600 -0.168 0.000 1.031 291 S CA 1.545 59.601 58.200 -0.240 0.000 0.993 291 S CB 0.094 63.245 63.200 -0.082 0.000 0.859 291 S HN 0.955 nan 8.310 nan 0.000 0.453 292 Q N -0.621 119.104 119.800 -0.125 0.000 2.647 292 Q HA 0.551 4.892 4.340 0.001 0.000 0.283 292 Q C -1.314 174.652 176.000 -0.057 0.000 0.943 292 Q CA -1.062 54.693 55.803 -0.080 0.000 0.813 292 Q CB 1.789 30.499 28.738 -0.047 0.000 1.477 292 Q HN 0.187 nan 8.270 nan 0.000 0.393 293 V N -0.381 119.506 119.914 -0.045 0.000 2.495 293 V HA 0.635 4.756 4.120 0.001 0.000 0.298 293 V C -0.471 175.611 176.094 -0.020 0.000 1.031 293 V CA -0.917 61.365 62.300 -0.030 0.000 0.871 293 V CB 1.100 32.904 31.823 -0.032 0.000 0.988 293 V HN 0.801 nan 8.190 nan 0.000 0.432 294 L N 5.566 126.781 121.223 -0.013 0.000 2.416 294 L HA 0.401 4.741 4.340 0.001 0.000 0.272 294 L C -2.080 174.783 176.870 -0.011 0.000 1.161 294 L CA -1.406 53.428 54.840 -0.010 0.000 0.845 294 L CB 0.363 42.418 42.059 -0.005 0.000 1.119 294 L HN 0.426 nan 8.230 nan 0.000 0.464 295 P HA 0.086 nan 4.420 nan 0.000 0.271 295 P C -0.226 177.068 177.300 -0.010 0.000 1.218 295 P CA -0.022 63.072 63.100 -0.010 0.000 0.780 295 P CB 0.377 32.072 31.700 -0.009 0.000 0.901 296 N N -1.616 117.077 118.700 -0.010 0.000 2.782 296 N HA -0.135 4.605 4.740 0.001 0.000 0.251 296 N C -0.264 175.239 175.510 -0.011 0.000 1.101 296 N CA 1.262 54.306 53.050 -0.011 0.000 0.764 296 N CB -1.787 36.695 38.487 -0.010 0.000 1.122 296 N HN 0.593 nan 8.380 nan 0.000 0.561 297 S N -1.533 114.160 115.700 -0.012 0.000 2.654 297 S HA 0.565 5.035 4.470 0.001 0.000 0.283 297 S C 1.583 176.174 174.600 -0.015 0.000 1.180 297 S CA 0.059 58.252 58.200 -0.013 0.000 1.021 297 S CB 2.030 65.224 63.200 -0.011 0.000 1.018 297 S HN 0.232 nan 8.310 nan 0.000 0.532 298 S N 1.767 117.457 115.700 -0.017 0.000 2.383 298 S HA -0.158 4.312 4.470 0.001 0.000 0.229 298 S C 2.009 176.598 174.600 -0.019 0.000 1.030 298 S CA 0.935 59.124 58.200 -0.018 0.000 1.002 298 S CB -1.310 61.877 63.200 -0.021 0.000 0.829 298 S HN 1.127 nan 8.310 nan 0.000 0.467 299 A N 2.459 125.268 122.820 -0.019 0.000 1.877 299 A HA 0.252 4.572 4.320 0.001 0.000 0.216 299 A C 2.591 180.163 177.584 -0.019 0.000 1.186 299 A CA 1.903 53.928 52.037 -0.020 0.000 0.620 299 A CB -1.578 17.409 19.000 -0.021 0.000 0.822 299 A HN 0.830 nan 8.150 nan 0.000 0.443 300 A N 0.214 123.024 122.820 -0.018 0.000 1.865 300 A HA -0.224 4.096 4.320 0.001 0.000 0.217 300 A C 2.082 179.657 177.584 -0.015 0.000 1.191 300 A CA 2.002 54.029 52.037 -0.017 0.000 0.623 300 A CB -0.581 18.410 19.000 -0.015 0.000 0.826 300 A HN 0.577 nan 8.150 nan 0.000 0.444 301 K N -0.204 120.187 120.400 -0.014 0.000 2.152 301 K HA -0.073 4.248 4.320 0.001 0.000 0.206 301 K C 2.102 178.694 176.600 -0.013 0.000 1.048 301 K CA 1.171 57.450 56.287 -0.013 0.000 0.933 301 K CB -0.333 32.159 32.500 -0.013 0.000 0.721 301 K HN 0.457 nan 8.250 nan 0.000 0.447 302 A N 0.509 123.320 122.820 -0.015 0.000 2.016 302 A HA 0.115 4.435 4.320 0.001 0.000 0.217 302 A C 1.552 179.128 177.584 -0.013 0.000 1.162 302 A CA 1.202 53.230 52.037 -0.014 0.000 0.662 302 A CB -0.203 18.787 19.000 -0.017 0.000 0.812 302 A HN 0.437 nan 8.150 nan 0.000 0.450 303 G N -1.358 107.433 108.800 -0.014 0.000 2.145 303 G HA2 -0.117 3.843 3.960 0.001 0.000 0.145 303 G HA3 -0.117 3.843 3.960 0.001 0.000 0.145 303 G C -0.071 174.820 174.900 -0.016 0.000 1.017 303 G CA -0.098 44.994 45.100 -0.013 0.000 0.682 303 G HN 0.350 nan 8.290 nan 0.000 0.504 304 I N 0.861 121.419 120.570 -0.020 0.000 2.395 304 I HA 0.446 4.616 4.170 0.001 0.000 0.289 304 I C 0.532 176.630 176.117 -0.031 0.000 1.023 304 I CA -0.272 61.013 61.300 -0.025 0.000 1.350 304 I CB 1.515 39.498 38.000 -0.028 0.000 1.409 304 I HN 0.090 nan 8.210 nan 0.000 0.507 305 K N 5.019 125.397 120.400 -0.037 0.000 2.328 305 K HA 0.739 5.060 4.320 0.001 0.000 0.246 305 K C -0.556 175.999 176.600 -0.074 0.000 0.955 305 K CA -0.652 55.609 56.287 -0.043 0.000 0.817 305 K CB 1.946 34.430 32.500 -0.027 0.000 1.208 305 K HN 0.667 nan 8.250 nan 0.000 0.432 306 A N 0.704 123.472 122.820 -0.086 0.000 2.475 306 A HA 0.387 4.707 4.320 0.001 0.000 0.239 306 A C 1.059 178.555 177.584 -0.147 0.000 1.087 306 A CA 0.926 52.872 52.037 -0.151 0.000 0.779 306 A CB -0.749 18.183 19.000 -0.115 0.000 1.036 306 A HN 1.181 nan 8.150 nan 0.000 0.506 307 G N 0.123 108.752 108.800 -0.286 0.000 2.168 307 G HA2 -0.216 3.744 3.960 0.001 0.000 0.263 307 G HA3 -0.216 3.744 3.960 0.001 0.000 0.263 307 G C -0.085 174.817 174.900 0.003 0.000 0.977 307 G CA 0.716 45.782 45.100 -0.057 0.000 0.659 307 G HN 0.912 nan 8.290 nan 0.000 0.533 308 D N -0.717 119.605 120.400 -0.131 0.000 2.329 308 D HA 0.582 5.223 4.640 0.001 0.000 0.246 308 D C 0.252 176.559 176.300 0.012 0.000 1.111 308 D CA -0.056 53.924 54.000 -0.033 0.000 0.941 308 D CB 1.753 42.525 40.800 -0.048 0.000 1.169 308 D HN 0.148 nan 8.370 nan 0.000 0.441 309 V N 2.374 122.339 119.914 0.085 0.000 2.531 309 V HA 0.342 4.463 4.120 0.001 0.000 0.301 309 V C -0.089 176.051 176.094 0.077 0.000 1.034 309 V CA -0.726 61.653 62.300 0.133 0.000 0.865 309 V CB 1.508 33.434 31.823 0.172 0.000 0.995 309 V HN 0.384 nan 8.190 nan 0.000 0.424 310 I N 4.558 125.172 120.570 0.074 0.000 2.325 310 I HA 0.301 4.471 4.170 0.001 0.000 0.291 310 I C 1.307 177.449 176.117 0.041 0.000 1.019 310 I CA 0.008 61.331 61.300 0.039 0.000 1.302 310 I CB 1.708 39.716 38.000 0.015 0.000 1.401 310 I HN 0.828 nan 8.210 nan 0.000 0.485 311 T N -0.006 114.564 114.554 0.027 0.000 2.969 311 T HA 0.156 4.507 4.350 0.001 0.000 0.250 311 T C 0.552 175.260 174.700 0.013 0.000 1.021 311 T CA 0.053 62.169 62.100 0.026 0.000 1.003 311 T CB 0.260 69.144 68.868 0.026 0.000 1.040 311 T HN 0.598 nan 8.240 nan 0.000 0.492 312 S N 0.597 116.299 115.700 0.004 0.000 2.579 312 S HA 0.764 5.235 4.470 0.001 0.000 0.272 312 S C -1.861 172.731 174.600 -0.013 0.000 1.141 312 S CA -0.969 57.229 58.200 -0.004 0.000 0.843 312 S CB 2.239 65.438 63.200 -0.001 0.000 1.122 312 S HN 0.395 nan 8.310 nan 0.000 0.468 313 L N 2.134 123.347 121.223 -0.017 0.000 2.441 313 L HA 0.629 4.969 4.340 0.001 0.000 0.270 313 L C -0.447 176.411 176.870 -0.020 0.000 0.973 313 L CA 0.209 55.035 54.840 -0.024 0.000 0.842 313 L CB 0.869 42.907 42.059 -0.036 0.000 1.239 313 L HN 0.882 nan 8.230 nan 0.000 0.406 314 N N 4.186 122.875 118.700 -0.019 0.000 2.721 314 N HA -0.215 4.526 4.740 0.001 0.000 0.249 314 N C 1.001 176.504 175.510 -0.012 0.000 1.072 314 N CA 1.619 54.659 53.050 -0.016 0.000 0.710 314 N CB -1.124 37.352 38.487 -0.018 0.000 0.993 314 N HN 1.343 nan 8.380 nan 0.000 0.547 315 G N -1.634 107.161 108.800 -0.009 0.000 2.358 315 G HA2 -0.332 3.628 3.960 0.001 0.000 0.224 315 G HA3 -0.332 3.628 3.960 0.001 0.000 0.224 315 G C -0.037 174.860 174.900 -0.005 0.000 1.073 315 G CA 0.412 45.508 45.100 -0.006 0.000 0.635 315 G HN 0.312 nan 8.290 nan 0.000 0.509 316 K N 2.463 122.859 120.400 -0.007 0.000 2.379 316 K HA 0.399 4.719 4.320 0.001 0.000 0.284 316 K C -2.229 174.368 176.600 -0.004 0.000 1.044 316 K CA -1.606 54.678 56.287 -0.005 0.000 0.974 316 K CB 0.856 33.351 32.500 -0.008 0.000 0.962 316 K HN 0.221 nan 8.250 nan 0.000 0.474 317 P HA 0.037 nan 4.420 nan 0.000 0.269 317 P C -0.137 177.164 177.300 0.002 0.000 1.211 317 P CA 0.067 63.169 63.100 0.003 0.000 0.781 317 P CB 0.497 32.201 31.700 0.007 0.000 0.877 318 I N 1.633 122.207 120.570 0.006 0.000 2.362 318 I HA 0.081 4.252 4.170 0.001 0.000 0.289 318 I C 1.622 177.750 176.117 0.018 0.000 0.994 318 I CA 0.175 61.478 61.300 0.005 0.000 1.158 318 I CB 1.135 39.135 38.000 0.001 0.000 1.315 318 I HN 0.393 nan 8.210 nan 0.000 0.451 319 S N 5.181 120.891 115.700 0.017 0.000 2.356 319 S HA -0.043 4.428 4.470 0.001 0.000 0.223 319 S C 0.799 175.424 174.600 0.041 0.000 1.032 319 S CA 1.507 59.724 58.200 0.028 0.000 1.005 319 S CB 0.260 63.476 63.200 0.027 0.000 0.867 319 S HN 0.857 nan 8.310 nan 0.000 0.449 320 S N -1.694 114.033 115.700 0.045 0.000 2.636 320 S HA 0.453 4.924 4.470 0.001 0.000 0.268 320 S C 0.025 174.686 174.600 0.102 0.000 1.159 320 S CA -0.385 57.865 58.200 0.084 0.000 0.815 320 S CB 0.143 63.393 63.200 0.084 0.000 1.130 320 S HN 0.222 nan 8.310 nan 0.000 0.471 321 F N 1.651 121.611 119.950 0.016 0.000 2.146 321 F HA 0.124 4.651 4.527 0.001 0.000 0.298 321 F C 2.540 178.339 175.800 -0.003 0.000 1.096 321 F CA 1.990 59.998 58.000 0.013 0.000 1.275 321 F CB -0.709 38.304 39.000 0.022 0.000 1.008 321 F HN 0.819 nan 8.300 nan 0.000 0.480 322 A N 0.575 123.535 122.820 0.234 0.000 1.883 322 A HA -0.174 4.146 4.320 0.001 0.000 0.217 322 A C 2.406 179.982 177.584 -0.014 0.000 1.186 322 A CA 2.064 54.166 52.037 0.109 0.000 0.624 322 A CB -1.618 17.429 19.000 0.078 0.000 0.822 322 A HN 0.521 nan 8.150 nan 0.000 0.444 323 A N -0.452 122.358 122.820 -0.017 0.000 1.858 323 A HA -0.044 4.277 4.320 0.001 0.000 0.216 323 A C 2.168 179.706 177.584 -0.076 0.000 1.190 323 A CA 1.799 53.812 52.037 -0.041 0.000 0.617 323 A CB -0.781 18.207 19.000 -0.020 0.000 0.827 323 A HN 0.873 nan 8.150 nan 0.000 0.443 324 L N 0.112 121.260 121.223 -0.125 0.000 2.013 324 L HA -0.217 4.124 4.340 0.001 0.000 0.212 324 L C 2.469 179.219 176.870 -0.199 0.000 1.073 324 L CA 2.738 57.470 54.840 -0.181 0.000 0.753 324 L CB -0.664 41.232 42.059 -0.271 0.000 0.890 324 L HN 0.491 nan 8.230 nan 0.000 0.432 325 R N -0.585 119.746 120.500 -0.282 0.000 2.103 325 R HA -0.202 4.138 4.340 0.001 0.000 0.242 325 R C 2.086 178.439 176.300 0.087 0.000 1.142 325 R CA 1.583 57.591 56.100 -0.154 0.000 0.960 325 R CB -0.440 29.761 30.300 -0.164 0.000 0.858 325 R HN 0.573 nan 8.270 nan 0.000 0.439 326 A N 0.503 123.360 122.820 0.063 0.000 1.968 326 A HA -0.124 4.196 4.320 0.001 0.000 0.217 326 A C 2.006 179.588 177.584 -0.004 0.000 1.169 326 A CA 0.904 53.011 52.037 0.117 0.000 0.638 326 A CB -0.195 18.814 19.000 0.014 0.000 0.812 326 A HN 0.406 nan 8.150 nan 0.000 0.446 327 Q N -0.059 119.717 119.800 -0.040 0.000 1.965 327 Q HA -0.124 4.216 4.340 0.001 0.000 0.200 327 Q C 2.403 178.358 176.000 -0.075 0.000 0.981 327 Q CA 2.070 57.837 55.803 -0.061 0.000 0.834 327 Q CB -1.105 27.597 28.738 -0.061 0.000 0.900 327 Q HN 0.741 nan 8.270 nan 0.000 0.426 328 V N -1.259 118.613 119.914 -0.071 0.000 2.626 328 V HA 0.000 4.120 4.120 0.001 0.000 0.252 328 V C 2.131 178.166 176.094 -0.098 0.000 1.067 328 V CA 2.034 64.290 62.300 -0.074 0.000 1.081 328 V CB -1.544 30.239 31.823 -0.067 0.000 0.686 328 V HN 0.311 nan 8.190 nan 0.000 0.468 329 G N 1.002 109.738 108.800 -0.107 0.000 2.498 329 G HA2 -0.068 3.893 3.960 0.001 0.000 0.219 329 G HA3 -0.068 3.893 3.960 0.001 0.000 0.219 329 G C 0.896 175.535 174.900 -0.435 0.000 1.119 329 G CA 1.342 46.247 45.100 -0.325 0.000 0.766 329 G HN 0.835 nan 8.290 nan 0.000 0.552 333 V N 1.038 120.902 119.914 -0.084 0.000 2.901 333 V HA 0.344 4.465 4.120 0.001 0.000 0.307 333 V C 1.609 177.666 176.094 -0.061 0.000 1.084 333 V CA 1.754 64.010 62.300 -0.073 0.000 1.184 333 V CB 0.328 32.100 31.823 -0.084 0.000 0.941 333 V HN 1.164 nan 8.190 nan 0.000 0.493 334 G N 3.368 112.139 108.800 -0.049 0.000 2.143 334 G HA2 -0.242 3.719 3.960 0.001 0.000 0.249 334 G HA3 -0.242 3.719 3.960 0.001 0.000 0.249 334 G C 0.275 175.155 174.900 -0.033 0.000 0.981 334 G CA 0.164 45.241 45.100 -0.039 0.000 0.665 334 G HN 0.785 nan 8.290 nan 0.000 0.528 335 S N 0.872 116.550 115.700 -0.037 0.000 2.528 335 S HA 0.592 5.062 4.470 0.001 0.000 0.277 335 S C 0.641 175.223 174.600 -0.029 0.000 1.297 335 S CA 0.488 58.669 58.200 -0.032 0.000 1.052 335 S CB 1.286 64.463 63.200 -0.038 0.000 0.917 335 S HN 1.139 nan 8.310 nan 0.000 0.492 336 K N 2.719 123.104 120.400 -0.024 0.000 2.285 336 K HA 0.558 4.879 4.320 0.001 0.000 0.286 336 K C -0.473 176.113 176.600 -0.022 0.000 1.072 336 K CA -0.557 55.718 56.287 -0.022 0.000 0.913 336 K CB -0.409 32.081 32.500 -0.017 0.000 1.067 336 K HN 0.595 nan 8.250 nan 0.000 0.479 337 L N -1.267 119.941 121.223 -0.024 0.000 2.250 337 L HA 0.932 5.273 4.340 0.001 0.000 0.252 337 L C 0.028 176.885 176.870 -0.022 0.000 1.054 337 L CA -0.670 54.156 54.840 -0.025 0.000 0.856 337 L CB 1.826 43.866 42.059 -0.031 0.000 1.443 337 L HN 0.589 nan 8.230 nan 0.000 0.427 338 T N -1.239 113.302 114.554 -0.021 0.000 2.952 338 T HA 0.761 5.112 4.350 0.001 0.000 0.305 338 T C -0.949 173.740 174.700 -0.019 0.000 1.064 338 T CA -0.543 61.545 62.100 -0.018 0.000 1.008 338 T CB 1.049 69.908 68.868 -0.014 0.000 1.078 338 T HN 0.727 nan 8.240 nan 0.000 0.459 339 L N 2.251 123.464 121.223 -0.018 0.000 2.346 339 L HA 0.757 5.097 4.340 0.001 0.000 0.276 339 L C 0.843 177.707 176.870 -0.011 0.000 1.006 339 L CA -1.158 53.671 54.840 -0.018 0.000 0.817 339 L CB 2.016 44.062 42.059 -0.022 0.000 1.272 339 L HN 1.028 nan 8.230 nan 0.000 0.421 340 G N 3.116 111.912 108.800 -0.007 0.000 2.333 340 G HA2 0.578 4.539 3.960 0.001 0.000 0.290 340 G HA3 0.578 4.539 3.960 0.001 0.000 0.290 340 G C -0.930 173.973 174.900 0.004 0.000 1.150 340 G CA -0.198 44.902 45.100 -0.001 0.000 0.895 340 G HN 0.226 nan 8.290 nan 0.000 0.444 341 L N 1.423 122.650 121.223 0.007 0.000 2.341 341 L HA 0.610 4.950 4.340 0.001 0.000 0.267 341 L C -0.491 176.391 176.870 0.019 0.000 1.009 341 L CA -0.917 53.931 54.840 0.013 0.000 0.819 341 L CB 2.319 44.381 42.059 0.005 0.000 1.323 341 L HN 0.409 nan 8.230 nan 0.000 0.425 342 L N 2.936 124.178 121.223 0.031 0.000 2.342 342 L HA 0.649 4.990 4.340 0.001 0.000 0.276 342 L C -0.764 176.132 176.870 0.043 0.000 0.997 342 L CA -0.222 54.639 54.840 0.036 0.000 0.838 342 L CB 0.805 42.890 42.059 0.043 0.000 1.224 342 L HN 0.703 nan 8.230 nan 0.000 0.416 343 R N 2.475 122.994 120.500 0.033 0.000 2.513 343 R HA 0.597 4.937 4.340 0.001 0.000 0.301 343 R C -1.080 175.238 176.300 0.031 0.000 0.968 343 R CA -0.676 55.445 56.100 0.035 0.000 0.872 343 R CB 1.263 31.577 30.300 0.023 0.000 1.177 343 R HN 0.492 nan 8.270 nan 0.000 0.444 344 D N 2.722 123.144 120.400 0.037 0.000 2.699 344 D HA -0.167 4.474 4.640 0.001 0.000 0.239 344 D C 0.864 177.178 176.300 0.023 0.000 1.136 344 D CA 1.894 55.911 54.000 0.029 0.000 0.668 344 D CB -1.105 39.708 40.800 0.022 0.000 1.060 344 D HN 1.167 nan 8.370 nan 0.000 0.429 345 G N -0.115 108.701 108.800 0.026 0.000 2.269 345 G HA2 -0.380 3.581 3.960 0.001 0.000 0.277 345 G HA3 -0.380 3.581 3.960 0.001 0.000 0.277 345 G C 0.228 175.138 174.900 0.018 0.000 1.008 345 G CA 1.096 46.209 45.100 0.021 0.000 0.774 345 G HN 0.508 nan 8.290 nan 0.000 0.511 346 K N -0.001 120.410 120.400 0.018 0.000 2.292 346 K HA 0.380 4.700 4.320 0.001 0.000 0.257 346 K C 0.057 176.666 176.600 0.014 0.000 0.940 346 K CA -0.822 55.474 56.287 0.014 0.000 0.811 346 K CB 1.366 33.873 32.500 0.012 0.000 1.120 346 K HN 0.047 nan 8.250 nan 0.000 0.428 347 Q N 2.405 122.212 119.800 0.012 0.000 2.313 347 Q HA 0.213 4.553 4.340 0.001 0.000 0.266 347 Q C -0.583 175.422 176.000 0.008 0.000 0.989 347 Q CA -0.000 55.809 55.803 0.011 0.000 0.890 347 Q CB 1.367 30.111 28.738 0.009 0.000 1.200 347 Q HN 0.365 nan 8.270 nan 0.000 0.396 348 V N 3.356 123.275 119.914 0.007 0.000 2.914 348 V HA 0.525 4.645 4.120 0.001 0.000 0.314 348 V C -0.430 175.665 176.094 0.001 0.000 1.084 348 V CA -1.050 61.252 62.300 0.004 0.000 0.963 348 V CB 2.483 34.308 31.823 0.003 0.000 1.025 348 V HN 0.677 nan 8.190 nan 0.000 0.432 349 N N 0.660 119.359 118.700 -0.001 0.000 2.238 349 N HA 0.782 5.522 4.740 0.001 0.000 0.302 349 N C -1.475 174.031 175.510 -0.006 0.000 1.072 349 N CA -0.303 52.745 53.050 -0.004 0.000 0.792 349 N CB 2.354 40.839 38.487 -0.003 0.000 1.425 349 N HN 0.518 nan 8.380 nan 0.000 0.478 350 V N 1.709 121.618 119.914 -0.009 0.000 2.841 350 V HA 0.497 4.618 4.120 0.001 0.000 0.310 350 V C -1.394 174.693 176.094 -0.013 0.000 1.090 350 V CA -0.761 61.533 62.300 -0.011 0.000 0.930 350 V CB 2.197 34.013 31.823 -0.012 0.000 1.014 350 V HN 0.572 nan 8.190 nan 0.000 0.425 351 N N 5.437 124.129 118.700 -0.013 0.000 2.425 351 N HA 0.630 5.371 4.740 0.001 0.000 0.268 351 N C -0.945 174.556 175.510 -0.016 0.000 0.991 351 N CA -0.108 52.934 53.050 -0.014 0.000 0.931 351 N CB 1.756 40.236 38.487 -0.012 0.000 1.130 351 N HN 0.579 nan 8.380 nan 0.000 0.493 352 L N 0.565 121.777 121.223 -0.019 0.000 2.301 352 L HA 0.545 4.886 4.340 0.001 0.000 0.264 352 L C -0.009 176.848 176.870 -0.023 0.000 1.016 352 L CA -0.681 54.146 54.840 -0.021 0.000 0.821 352 L CB 2.241 44.285 42.059 -0.025 0.000 1.346 352 L HN 0.410 nan 8.230 nan 0.000 0.429 353 E N 1.620 121.805 120.200 -0.024 0.000 2.281 353 E HA 0.344 4.694 4.350 0.001 0.000 0.266 353 E C -1.277 175.306 176.600 -0.029 0.000 0.893 353 E CA -0.611 55.773 56.400 -0.026 0.000 0.798 353 E CB 1.678 31.364 29.700 -0.023 0.000 1.245 353 E HN 0.453 nan 8.360 nan 0.000 0.410 354 L N 3.087 124.289 121.223 -0.034 0.000 2.516 354 L HA -0.004 4.336 4.340 0.001 0.000 0.288 354 L C 0.503 177.352 176.870 -0.036 0.000 1.246 354 L CA 0.981 55.798 54.840 -0.037 0.000 0.844 354 L CB 0.360 42.392 42.059 -0.045 0.000 1.106 354 L HN 0.626 nan 8.230 nan 0.000 0.509 355 Q N 1.174 120.953 119.800 -0.035 0.000 2.605 355 Q HA 0.339 4.679 4.340 0.001 0.000 0.296 355 Q C -1.227 174.752 176.000 -0.035 0.000 1.056 355 Q CA -1.035 54.748 55.803 -0.033 0.000 0.778 355 Q CB 1.927 30.649 28.738 -0.026 0.000 1.497 355 Q HN 0.497 nan 8.270 nan 0.000 0.443 356 Q N 0.577 120.356 119.800 -0.035 0.000 2.414 356 Q HA 0.139 4.480 4.340 0.001 0.000 0.288 356 Q C -0.462 175.523 176.000 -0.025 0.000 1.086 356 Q CA 0.529 56.311 55.803 -0.035 0.000 0.943 356 Q CB 0.586 29.305 28.738 -0.032 0.000 1.282 356 Q HN 0.388 nan 8.270 nan 0.000 0.438 357 S N -0.696 114.989 115.700 -0.024 0.000 2.661 357 S HA 0.346 4.816 4.470 0.001 0.000 0.285 357 S C 0.227 174.823 174.600 -0.007 0.000 1.138 357 S CA -0.255 57.939 58.200 -0.010 0.000 0.855 357 S CB 1.550 64.748 63.200 -0.004 0.000 1.136 357 S HN 0.628 nan 8.310 nan 0.000 0.484 358 S N 0.374 116.076 115.700 0.004 0.000 2.575 358 S HA 0.181 4.651 4.470 0.001 0.000 0.215 358 S C 1.461 176.068 174.600 0.011 0.000 0.966 358 S CA 0.638 58.840 58.200 0.005 0.000 0.911 358 S CB -0.245 62.959 63.200 0.007 0.000 0.780 358 S HN 0.949 nan 8.310 nan 0.000 0.514 359 Q N 0.742 120.554 119.800 0.020 0.000 2.320 359 Q HA 0.300 4.640 4.340 0.001 0.000 0.201 359 Q C 1.700 177.711 176.000 0.018 0.000 0.910 359 Q CA 0.765 56.588 55.803 0.034 0.000 0.946 359 Q CB -2.010 26.772 28.738 0.073 0.000 1.062 359 Q HN 0.961 nan 8.270 nan 0.000 0.503 360 N N 0.112 118.812 118.700 -0.001 0.000 2.244 360 N HA 0.092 4.833 4.740 0.001 0.000 0.183 360 N C 1.614 177.117 175.510 -0.011 0.000 1.016 360 N CA 1.233 54.273 53.050 -0.016 0.000 0.866 360 N CB -0.549 37.920 38.487 -0.029 0.000 0.980 360 N HN 1.027 nan 8.380 nan 0.000 0.430 361 Q N -0.132 119.667 119.800 -0.003 0.000 2.361 361 Q HA 0.563 4.904 4.340 0.001 0.000 0.276 361 Q C -0.160 175.841 176.000 0.002 0.000 1.022 361 Q CA 0.125 55.928 55.803 -0.001 0.000 0.898 361 Q CB 0.342 29.082 28.738 0.003 0.000 1.246 361 Q HN 0.671 nan 8.270 nan 0.000 0.410 362 V N 1.723 121.636 119.914 -0.003 0.000 2.962 362 V HA 0.366 4.486 4.120 0.001 0.000 0.313 362 V C -0.637 175.455 176.094 -0.003 0.000 1.099 362 V CA -1.084 61.215 62.300 -0.003 0.000 0.971 362 V CB 2.425 34.240 31.823 -0.013 0.000 1.028 362 V HN 1.039 nan 8.190 nan 0.000 0.430 363 D N 1.288 121.690 120.400 0.003 0.000 2.382 363 D HA 0.136 4.777 4.640 0.001 0.000 0.240 363 D C 1.171 177.470 176.300 -0.002 0.000 1.146 363 D CA 0.460 54.467 54.000 0.012 0.000 0.897 363 D CB 1.576 42.390 40.800 0.023 0.000 1.197 363 D HN 0.730 nan 8.370 nan 0.000 0.432 364 S N -0.531 115.184 115.700 0.026 0.000 2.496 364 S HA -0.129 4.341 4.470 0.001 0.000 0.224 364 S C 1.778 176.412 174.600 0.056 0.000 0.996 364 S CA 0.697 58.916 58.200 0.031 0.000 0.927 364 S CB -0.154 63.143 63.200 0.161 0.000 0.774 364 S HN 0.448 nan 8.310 nan 0.000 0.524 365 S N 2.010 117.753 115.700 0.073 0.000 2.423 365 S HA -0.038 4.432 4.470 0.001 0.000 0.231 365 S C 1.797 176.423 174.600 0.043 0.000 1.014 365 S CA 1.064 59.315 58.200 0.086 0.000 0.965 365 S CB -0.873 62.372 63.200 0.074 0.000 0.785 365 S HN 0.460 nan 8.310 nan 0.000 0.495 366 S N 1.258 116.958 115.700 -0.000 0.000 2.474 366 S HA 0.250 4.720 4.470 0.001 0.000 0.235 366 S C 1.505 176.066 174.600 -0.066 0.000 0.997 366 S CA 0.959 59.148 58.200 -0.018 0.000 0.949 366 S CB -0.318 62.868 63.200 -0.022 0.000 0.766 366 S HN 0.597 nan 8.310 nan 0.000 0.517 367 I N -1.610 118.863 120.570 -0.162 0.000 4.244 367 I HA 0.198 4.368 4.170 0.001 0.000 0.318 367 I C 0.586 176.516 176.117 -0.311 0.000 1.282 367 I CA 0.573 61.689 61.300 -0.308 0.000 1.276 367 I CB 0.218 37.903 38.000 -0.526 0.000 1.183 367 I HN 0.210 nan 8.210 nan 0.000 0.431 368 F N 0.833 120.799 119.950 0.028 0.000 2.653 368 F HA 0.252 4.780 4.527 0.000 0.000 0.304 368 F C 0.815 176.632 175.800 0.027 0.000 1.092 368 F CA -0.235 57.781 58.000 0.026 0.000 1.279 368 F CB 0.107 39.122 39.000 0.024 0.000 1.044 368 F HN 0.087 nan 8.300 nan 0.000 0.564 369 N N 1.386 120.181 118.700 0.159 0.000 2.650 369 N HA -0.204 4.536 4.740 0.001 0.000 0.272 369 N C 0.575 176.158 175.510 0.122 0.000 1.058 369 N CA 0.718 53.838 53.050 0.117 0.000 0.765 369 N CB -0.879 37.663 38.487 0.092 0.000 0.902 369 N HN 0.708 nan 8.380 nan 0.000 0.551 370 G N 0.395 109.271 108.800 0.127 0.000 2.234 370 G HA2 -0.071 3.890 3.960 0.001 0.000 0.153 370 G HA3 -0.071 3.890 3.960 0.001 0.000 0.153 370 G C -0.317 174.646 174.900 0.105 0.000 1.013 370 G CA -0.008 45.153 45.100 0.102 0.000 0.712 370 G HN 0.364 nan 8.290 nan 0.000 0.491 371 I N 2.289 122.952 120.570 0.156 0.000 2.412 371 I HA 0.612 4.783 4.170 0.001 0.000 0.279 371 I C 0.607 176.809 176.117 0.142 0.000 1.063 371 I CA -0.656 60.734 61.300 0.149 0.000 1.193 371 I CB -0.089 38.040 38.000 0.216 0.000 1.370 371 I HN 0.383 nan 8.210 nan 0.000 0.479 372 E N 2.873 123.127 120.200 0.091 0.000 2.280 372 E HA 0.630 4.980 4.350 0.001 0.000 0.264 372 E C 0.995 177.633 176.600 0.064 0.000 1.064 372 E CA -0.405 56.039 56.400 0.074 0.000 0.900 372 E CB 1.052 30.785 29.700 0.056 0.000 1.123 372 E HN 1.017 nan 8.360 nan 0.000 0.418 373 G N -1.511 107.321 108.800 0.055 0.000 2.203 373 G HA2 0.396 4.356 3.960 0.001 0.000 0.231 373 G HA3 0.396 4.356 3.960 0.001 0.000 0.231 373 G C 0.167 175.097 174.900 0.049 0.000 1.058 373 G CA 0.384 45.510 45.100 0.044 0.000 0.781 373 G HN 1.957 nan 8.290 nan 0.000 0.496 374 A N -0.408 122.446 122.820 0.058 0.000 2.513 374 A HA 0.716 5.036 4.320 0.001 0.000 0.285 374 A C -0.231 177.383 177.584 0.049 0.000 1.047 374 A CA -0.221 51.851 52.037 0.059 0.000 0.864 374 A CB 1.032 20.083 19.000 0.085 0.000 1.373 374 A HN 0.339 nan 8.150 nan 0.000 0.403 378 N N 1.171 119.859 118.700 -0.020 0.000 2.307 378 N HA 0.241 4.982 4.740 0.001 0.000 0.230 378 N C -0.408 175.087 175.510 -0.026 0.000 1.297 378 N CA 0.156 53.196 53.050 -0.017 0.000 0.884 378 N CB 0.139 38.613 38.487 -0.022 0.000 1.115 378 N HN 0.703 nan 8.380 nan 0.000 0.436 379 K N -0.059 120.329 120.400 -0.020 0.000 2.426 379 K HA 0.400 4.720 4.320 0.001 0.000 0.254 379 K C 0.604 177.188 176.600 -0.027 0.000 0.936 379 K CA -0.379 55.894 56.287 -0.023 0.000 0.801 379 K CB 0.909 33.402 32.500 -0.012 0.000 1.139 379 K HN 0.614 nan 8.250 nan 0.000 0.424 380 G N 2.283 111.061 108.800 -0.037 0.000 2.672 380 G HA2 -0.370 3.590 3.960 0.001 0.000 0.324 380 G HA3 -0.370 3.590 3.960 0.001 0.000 0.324 380 G C -0.388 174.481 174.900 -0.052 0.000 1.286 380 G CA 0.691 45.767 45.100 -0.040 0.000 1.004 380 G HN 0.836 nan 8.290 nan 0.000 0.548 381 K N -0.290 120.093 120.400 -0.028 0.000 2.449 381 K HA 0.608 4.928 4.320 0.001 0.000 0.257 381 K C 0.211 176.828 176.600 0.027 0.000 0.989 381 K CA 0.605 56.885 56.287 -0.011 0.000 0.916 381 K CB 0.611 33.110 32.500 -0.002 0.000 1.136 381 K HN 1.234 nan 8.250 nan 0.000 0.439 382 D N 1.860 122.293 120.400 0.055 0.000 2.708 382 D HA -0.131 4.509 4.640 0.001 0.000 0.236 382 D C 0.474 176.794 176.300 0.033 0.000 1.146 382 D CA 1.229 55.266 54.000 0.063 0.000 0.662 382 D CB -0.393 40.451 40.800 0.072 0.000 1.059 382 D HN 0.677 nan 8.370 nan 0.000 0.428 383 Q N -0.712 119.100 119.800 0.019 0.000 2.179 383 Q HA 0.463 4.803 4.340 0.001 0.000 0.213 383 Q C 1.240 177.244 176.000 0.007 0.000 0.833 383 Q CA 0.617 56.426 55.803 0.009 0.000 0.990 383 Q CB 1.096 29.835 28.738 0.001 0.000 1.132 383 Q HN 0.528 nan 8.270 nan 0.000 0.493 384 G N -0.191 108.617 108.800 0.014 0.000 2.483 384 G HA2 -0.172 3.789 3.960 0.001 0.000 0.521 384 G HA3 -0.172 3.789 3.960 0.001 0.000 0.521 384 G C -1.106 173.800 174.900 0.010 0.000 1.278 384 G CA -0.697 44.410 45.100 0.012 0.000 0.965 384 G HN -0.015 nan 8.290 nan 0.000 0.504 385 V N 0.789 120.709 119.914 0.010 0.000 2.275 385 V HA 0.519 4.640 4.120 0.001 0.000 0.272 385 V C 0.948 177.047 176.094 0.008 0.000 1.028 385 V CA -0.226 62.078 62.300 0.007 0.000 0.810 385 V CB 0.797 32.623 31.823 0.005 0.000 1.043 385 V HN 1.202 nan 8.190 nan 0.000 0.453 386 V N 6.741 126.656 119.914 0.002 0.000 2.686 386 V HA 0.328 4.448 4.120 0.001 0.000 0.295 386 V C 0.204 176.302 176.094 0.007 0.000 1.055 386 V CA 0.221 62.522 62.300 0.003 0.000 1.050 386 V CB 1.859 33.680 31.823 -0.003 0.000 0.984 386 V HN 0.568 nan 8.190 nan 0.000 0.482 387 V N 7.820 127.742 119.914 0.014 0.000 2.406 387 V HA 0.241 4.362 4.120 0.001 0.000 0.272 387 V C 0.920 177.022 176.094 0.013 0.000 1.043 387 V CA 0.071 62.383 62.300 0.019 0.000 0.915 387 V CB 0.722 32.564 31.823 0.032 0.000 0.988 387 V HN 1.039 nan 8.190 nan 0.000 0.466 388 N N 3.461 122.168 118.700 0.011 0.000 2.109 388 N HA -0.032 4.708 4.740 0.001 0.000 0.188 388 N C 0.526 176.042 175.510 0.010 0.000 1.034 388 N CA 0.853 53.908 53.050 0.007 0.000 0.846 388 N CB 0.076 38.566 38.487 0.005 0.000 1.010 388 N HN 0.665 nan 8.380 nan 0.000 0.425 389 N N -0.811 117.898 118.700 0.014 0.000 2.405 389 N HA 0.348 5.088 4.740 0.001 0.000 0.274 389 N C -2.129 173.393 175.510 0.021 0.000 1.170 389 N CA -0.499 52.560 53.050 0.015 0.000 0.848 389 N CB 1.877 40.371 38.487 0.013 0.000 1.629 389 N HN -0.254 nan 8.380 nan 0.000 0.481 390 V N 0.659 120.585 119.914 0.020 0.000 2.656 390 V HA 0.829 4.949 4.120 0.001 0.000 0.307 390 V C 0.196 176.302 176.094 0.020 0.000 1.051 390 V CA -0.862 61.452 62.300 0.024 0.000 0.893 390 V CB 1.082 32.919 31.823 0.024 0.000 0.999 390 V HN 0.834 nan 8.190 nan 0.000 0.426 391 K N 1.293 121.707 120.400 0.022 0.000 2.110 391 K HA 0.763 5.083 4.320 0.001 0.000 0.263 391 K C 0.072 176.683 176.600 0.018 0.000 0.975 391 K CA -0.547 55.752 56.287 0.019 0.000 0.895 391 K CB 1.224 33.736 32.500 0.020 0.000 1.060 391 K HN 0.746 nan 8.250 nan 0.000 0.448 392 T N 0.608 115.171 114.554 0.014 0.000 2.910 392 T HA 0.494 4.844 4.350 0.001 0.000 0.293 392 T C 1.133 175.840 174.700 0.013 0.000 1.015 392 T CA 0.906 63.014 62.100 0.013 0.000 1.094 392 T CB 1.023 69.897 68.868 0.010 0.000 0.968 392 T HN 1.790 nan 8.240 nan 0.000 0.521 393 G N 2.296 111.103 108.800 0.012 0.000 2.272 393 G HA2 -0.176 3.784 3.960 0.001 0.000 0.280 393 G HA3 -0.176 3.784 3.960 0.001 0.000 0.280 393 G C 0.148 175.056 174.900 0.014 0.000 1.067 393 G CA 0.148 45.255 45.100 0.012 0.000 0.902 393 G HN 1.172 nan 8.290 nan 0.000 0.500 394 T N -3.795 110.769 114.554 0.016 0.000 2.906 394 T HA 0.733 5.083 4.350 0.001 0.000 0.295 394 T C -1.357 173.354 174.700 0.019 0.000 1.075 394 T CA -1.302 60.810 62.100 0.021 0.000 1.005 394 T CB 2.833 71.718 68.868 0.027 0.000 1.136 394 T HN -0.141 nan 8.240 nan 0.000 0.498 395 P HA -0.043 nan 4.420 nan 0.000 0.217 395 P C 1.535 178.839 177.300 0.008 0.000 1.148 395 P CA 1.342 64.450 63.100 0.015 0.000 0.828 395 P CB -0.187 31.527 31.700 0.024 0.000 0.783 396 A N 0.126 122.961 122.820 0.024 0.000 1.872 396 A HA 0.013 4.333 4.320 0.001 0.000 0.214 396 A C 2.279 179.871 177.584 0.012 0.000 1.187 396 A CA 1.752 53.804 52.037 0.025 0.000 0.614 396 A CB -1.496 17.543 19.000 0.065 0.000 0.826 396 A HN 0.192 nan 8.150 nan 0.000 0.442 397 A N -1.472 121.358 122.820 0.017 0.000 2.168 397 A HA 0.214 4.534 4.320 0.001 0.000 0.215 397 A C 2.176 179.763 177.584 0.004 0.000 1.152 397 A CA 1.800 53.844 52.037 0.012 0.000 0.716 397 A CB -0.820 18.189 19.000 0.015 0.000 0.794 397 A HN 0.796 nan 8.150 nan 0.000 0.465 398 Q N 0.032 119.832 119.800 0.000 0.000 2.378 398 Q HA 0.193 4.534 4.340 0.001 0.000 0.205 398 Q C 1.788 177.781 176.000 -0.011 0.000 0.954 398 Q CA 1.297 57.097 55.803 -0.004 0.000 0.901 398 Q CB -1.045 27.691 28.738 -0.004 0.000 0.981 398 Q HN 1.229 nan 8.270 nan 0.000 0.483 399 I N -5.979 114.579 120.570 -0.019 0.000 3.956 399 I HA 0.630 4.800 4.170 0.001 0.000 0.333 399 I C 1.457 177.566 176.117 -0.013 0.000 1.302 399 I CA 0.834 62.118 61.300 -0.026 0.000 1.122 399 I CB 0.868 38.835 38.000 -0.055 0.000 1.013 399 I HN 0.249 nan 8.210 nan 0.000 0.405 400 G N 1.676 110.473 108.800 -0.005 0.000 2.481 400 G HA2 -0.165 3.795 3.960 0.001 0.000 0.200 400 G HA3 -0.165 3.795 3.960 0.001 0.000 0.200 400 G C 0.152 175.056 174.900 0.007 0.000 1.012 400 G CA -0.140 44.961 45.100 0.003 0.000 0.676 400 G HN 0.233 nan 8.290 nan 0.000 0.488 401 L N 1.657 122.885 121.223 0.009 0.000 2.720 401 L HA 0.341 4.681 4.340 0.001 0.000 0.289 401 L C 0.877 177.759 176.870 0.021 0.000 1.232 401 L CA 1.537 56.389 54.840 0.021 0.000 0.915 401 L CB 0.119 42.200 42.059 0.035 0.000 1.184 401 L HN 0.695 nan 8.230 nan 0.000 0.491 402 K N 3.059 123.470 120.400 0.020 0.000 2.426 402 K HA 0.724 5.045 4.320 0.001 0.000 0.251 402 K C -0.135 176.475 176.600 0.017 0.000 0.941 402 K CA -0.251 56.046 56.287 0.017 0.000 0.808 402 K CB 1.238 33.744 32.500 0.011 0.000 1.265 402 K HN 0.549 nan 8.250 nan 0.000 0.432 403 K N -0.297 120.112 120.400 0.016 0.000 2.436 403 K HA 0.539 4.859 4.320 0.001 0.000 0.275 403 K C 1.435 178.040 176.600 0.009 0.000 0.999 403 K CA 0.831 57.127 56.287 0.014 0.000 0.980 403 K CB -0.193 32.314 32.500 0.013 0.000 0.919 403 K HN 2.441 nan 8.250 nan 0.000 0.484 404 G N 0.865 109.670 108.800 0.008 0.000 2.238 404 G HA2 -0.166 3.794 3.960 0.001 0.000 0.217 404 G HA3 -0.166 3.794 3.960 0.001 0.000 0.217 404 G C -0.099 174.801 174.900 0.001 0.000 0.996 404 G CA 0.115 45.216 45.100 0.003 0.000 0.632 404 G HN 0.805 nan 8.290 nan 0.000 0.503 405 D N 0.352 120.755 120.400 0.005 0.000 2.372 405 D HA 0.480 5.121 4.640 0.001 0.000 0.243 405 D C 0.336 176.637 176.300 0.002 0.000 1.121 405 D CA 0.254 54.255 54.000 0.002 0.000 0.898 405 D CB 1.836 42.641 40.800 0.007 0.000 1.202 405 D HN 0.281 nan 8.370 nan 0.000 0.428 406 V N 2.906 122.816 119.914 -0.007 0.000 2.380 406 V HA 0.223 4.343 4.120 0.001 0.000 0.286 406 V C 0.404 176.491 176.094 -0.011 0.000 1.015 406 V CA -0.723 61.573 62.300 -0.006 0.000 0.834 406 V CB 1.018 32.835 31.823 -0.011 0.000 1.009 406 V HN 0.404 nan 8.190 nan 0.000 0.428 407 I N 5.536 126.109 120.570 0.004 0.000 2.576 407 I HA 0.086 4.257 4.170 0.001 0.000 0.288 407 I C 1.268 177.385 176.117 -0.000 0.000 1.126 407 I CA 0.466 61.771 61.300 0.007 0.000 1.362 407 I CB 0.595 38.619 38.000 0.040 0.000 1.419 407 I HN 0.628 nan 8.210 nan 0.000 0.533 408 I N 5.019 125.576 120.570 -0.021 0.000 2.480 408 I HA 0.093 4.263 4.170 0.001 0.000 0.251 408 I C 1.259 177.377 176.117 0.003 0.000 1.124 408 I CA 0.490 61.780 61.300 -0.016 0.000 1.444 408 I CB -0.012 37.965 38.000 -0.038 0.000 1.098 408 I HN 0.698 nan 8.210 nan 0.000 0.428 409 G N -0.063 108.742 108.800 0.008 0.000 2.608 409 G HA2 0.719 4.679 3.960 0.001 0.000 0.291 409 G HA3 0.719 4.679 3.960 0.001 0.000 0.291 409 G C -2.050 172.890 174.900 0.067 0.000 1.425 409 G CA -0.038 45.086 45.100 0.039 0.000 0.787 409 G HN 0.135 nan 8.290 nan 0.000 0.484 410 A N 0.232 123.104 122.820 0.085 0.000 2.408 410 A HA 0.696 5.017 4.320 0.001 0.000 0.295 410 A C 0.051 177.694 177.584 0.098 0.000 1.040 410 A CA -0.486 51.616 52.037 0.107 0.000 0.707 410 A CB 0.902 19.966 19.000 0.107 0.000 1.235 410 A HN 1.479 nan 8.150 nan 0.000 0.418 411 N N 1.773 120.538 118.700 0.108 0.000 2.725 411 N HA -0.174 4.567 4.740 0.001 0.000 0.251 411 N C 0.303 175.852 175.510 0.064 0.000 1.031 411 N CA 1.489 54.582 53.050 0.072 0.000 0.720 411 N CB -0.806 37.713 38.487 0.053 0.000 0.930 411 N HN 0.756 nan 8.380 nan 0.000 0.543 412 Q N -3.911 115.941 119.800 0.087 0.000 2.374 412 Q HA -0.255 4.086 4.340 0.001 0.000 0.218 412 Q C -0.536 175.498 176.000 0.057 0.000 0.691 412 Q CA 1.445 57.290 55.803 0.071 0.000 1.340 412 Q CB -1.430 27.334 28.738 0.043 0.000 1.498 412 Q HN 0.810 nan 8.270 nan 0.000 0.739 413 Q N -0.284 119.551 119.800 0.058 0.000 2.282 413 Q HA 0.700 5.040 4.340 0.001 0.000 0.260 413 Q C -0.148 175.880 176.000 0.046 0.000 0.964 413 Q CA 0.068 55.899 55.803 0.046 0.000 0.880 413 Q CB 1.691 30.454 28.738 0.041 0.000 1.286 413 Q HN 0.287 nan 8.270 nan 0.000 0.445 414 A N 2.174 125.016 122.820 0.037 0.000 2.425 414 A HA 0.386 4.707 4.320 0.001 0.000 0.249 414 A C -0.357 177.245 177.584 0.031 0.000 1.084 414 A CA -0.282 51.774 52.037 0.032 0.000 0.781 414 A CB 0.491 19.507 19.000 0.026 0.000 1.019 414 A HN 0.503 nan 8.150 nan 0.000 0.490 415 V N 3.836 123.768 119.914 0.029 0.000 2.407 415 V HA 0.265 4.386 4.120 0.001 0.000 0.291 415 V C 0.483 176.592 176.094 0.025 0.000 1.018 415 V CA -0.372 61.945 62.300 0.029 0.000 0.842 415 V CB 1.326 33.170 31.823 0.034 0.000 0.996 415 V HN 1.088 nan 8.190 nan 0.000 0.426 416 K N 3.040 123.457 120.400 0.028 0.000 2.329 416 K HA 0.243 4.563 4.320 0.001 0.000 0.198 416 K C 0.303 176.930 176.600 0.045 0.000 1.085 416 K CA 0.412 56.719 56.287 0.034 0.000 0.961 416 K CB 0.396 32.919 32.500 0.037 0.000 0.971 416 K HN 0.848 nan 8.250 nan 0.000 0.502 417 N N -1.280 117.447 118.700 0.046 0.000 3.204 417 N HA 0.248 4.988 4.740 0.001 0.000 0.285 417 N C 0.340 175.869 175.510 0.031 0.000 1.536 417 N CA -0.768 52.316 53.050 0.056 0.000 0.832 417 N CB 0.388 38.942 38.487 0.112 0.000 1.645 417 N HN -0.251 nan 8.380 nan 0.000 0.586 418 I N -0.384 120.202 120.570 0.025 0.000 2.493 418 I HA -0.158 4.013 4.170 0.001 0.000 0.254 418 I C 2.135 178.248 176.117 -0.007 0.000 1.160 418 I CA 1.319 62.616 61.300 -0.005 0.000 1.445 418 I CB -0.505 37.484 38.000 -0.018 0.000 1.086 418 I HN 0.754 nan 8.210 nan 0.000 0.433 419 A N 0.762 123.587 122.820 0.007 0.000 1.873 419 A HA -0.196 4.124 4.320 0.001 0.000 0.215 419 A C 2.206 179.794 177.584 0.007 0.000 1.186 419 A CA 1.424 53.462 52.037 0.001 0.000 0.616 419 A CB -0.506 18.488 19.000 -0.009 0.000 0.823 419 A HN 0.397 nan 8.150 nan 0.000 0.442 420 E N -0.680 119.527 120.200 0.011 0.000 2.118 420 E HA -0.205 4.145 4.350 0.001 0.000 0.195 420 E C 1.936 178.549 176.600 0.022 0.000 0.992 420 E CA 1.266 57.676 56.400 0.017 0.000 0.804 420 E CB -0.279 29.432 29.700 0.019 0.000 0.741 420 E HN 0.520 nan 8.360 nan 0.000 0.458 421 L N 1.138 122.372 121.223 0.017 0.000 2.027 421 L HA -0.123 4.218 4.340 0.001 0.000 0.206 421 L C 2.385 179.265 176.870 0.017 0.000 1.074 421 L CA 1.670 56.524 54.840 0.022 0.000 0.745 421 L CB -0.229 41.833 42.059 0.004 0.000 0.898 421 L HN -0.145 nan 8.230 nan 0.000 0.433 422 R N -0.515 119.982 120.500 -0.004 0.000 2.152 422 R HA -0.187 4.153 4.340 0.001 0.000 0.232 422 R C 2.158 178.469 176.300 0.020 0.000 1.117 422 R CA 1.191 57.289 56.100 -0.004 0.000 0.981 422 R CB -0.155 30.137 30.300 -0.015 0.000 0.870 422 R HN 0.192 nan 8.270 nan 0.000 0.451 423 K N -0.791 119.623 120.400 0.023 0.000 2.288 423 K HA 0.020 4.340 4.320 0.001 0.000 0.201 423 K C 1.429 178.049 176.600 0.034 0.000 1.048 423 K CA 0.863 57.167 56.287 0.028 0.000 0.956 423 K CB 0.187 32.702 32.500 0.025 0.000 0.746 423 K HN 0.039 nan 8.250 nan 0.000 0.461 424 V N 0.499 120.438 119.914 0.042 0.000 2.535 424 V HA -0.091 4.030 4.120 0.001 0.000 0.246 424 V C 1.895 178.025 176.094 0.060 0.000 1.045 424 V CA 1.131 63.462 62.300 0.051 0.000 1.058 424 V CB -0.258 31.603 31.823 0.063 0.000 0.689 424 V HN 0.218 nan 8.190 nan 0.000 0.461 425 L N -0.336 120.929 121.223 0.069 0.000 2.291 425 L HA -0.075 4.265 4.340 0.001 0.000 0.214 425 L C 2.120 179.025 176.870 0.059 0.000 1.120 425 L CA 0.912 55.802 54.840 0.083 0.000 0.799 425 L CB -0.640 41.482 42.059 0.105 0.000 0.925 425 L HN 0.299 nan 8.230 nan 0.000 0.446 426 D N -0.527 119.900 120.400 0.045 0.000 2.218 426 D HA -0.173 4.467 4.640 0.001 0.000 0.204 426 D C 2.354 178.674 176.300 0.033 0.000 0.976 426 D CA 1.265 55.286 54.000 0.036 0.000 0.853 426 D CB 0.035 40.853 40.800 0.031 0.000 0.939 426 D HN 0.124 nan 8.370 nan 0.000 0.481 427 S N -0.010 115.710 115.700 0.034 0.000 2.399 427 S HA -0.155 4.315 4.470 0.001 0.000 0.231 427 S C 0.535 175.153 174.600 0.029 0.000 1.022 427 S CA 0.715 58.932 58.200 0.029 0.000 0.983 427 S CB -0.167 63.051 63.200 0.030 0.000 0.803 427 S HN 0.167 nan 8.310 nan 0.000 0.480 428 K N 1.230 121.652 120.400 0.037 0.000 3.585 428 K HA -0.089 4.231 4.320 0.001 0.000 0.275 428 K C -2.651 173.967 176.600 0.029 0.000 1.026 428 K CA 0.496 56.804 56.287 0.036 0.000 0.800 428 K CB -1.382 31.136 32.500 0.029 0.000 1.401 428 K HN 0.476 nan 8.250 nan 0.000 0.453 429 P HA 0.053 nan 4.420 nan 0.000 0.274 429 P C 0.823 178.134 177.300 0.017 0.000 1.231 429 P CA -0.188 62.925 63.100 0.022 0.000 0.790 429 P CB 1.351 33.066 31.700 0.026 0.000 0.951 430 S N 1.474 117.180 115.700 0.009 0.000 2.368 430 S HA -0.070 4.400 4.470 0.001 0.000 0.225 430 S C 1.015 175.614 174.600 -0.001 0.000 1.030 430 S CA 0.696 58.898 58.200 0.003 0.000 0.999 430 S CB -0.630 62.570 63.200 -0.000 0.000 0.844 430 S HN 0.466 nan 8.310 nan 0.000 0.459 431 V N 1.442 121.355 119.914 -0.001 0.000 2.540 431 V HA 0.713 4.833 4.120 0.001 0.000 0.302 431 V C -1.187 174.908 176.094 0.001 0.000 1.035 431 V CA -1.244 61.052 62.300 -0.007 0.000 0.873 431 V CB 1.651 33.467 31.823 -0.012 0.000 0.992 431 V HN 0.434 nan 8.190 nan 0.000 0.428 432 L N 6.806 128.027 121.223 -0.005 0.000 2.296 432 L HA 0.897 5.237 4.340 0.001 0.000 0.286 432 L C 0.140 177.023 176.870 0.021 0.000 1.023 432 L CA 0.068 54.916 54.840 0.013 0.000 0.812 432 L CB 1.347 43.406 42.059 0.000 0.000 1.223 432 L HN 0.865 nan 8.230 nan 0.000 0.421 433 A N 6.873 129.727 122.820 0.057 0.000 2.431 433 A HA 0.603 4.923 4.320 0.001 0.000 0.318 433 A C -0.934 176.764 177.584 0.191 0.000 1.330 433 A CA -0.488 51.611 52.037 0.102 0.000 0.804 433 A CB -0.058 18.975 19.000 0.054 0.000 1.135 433 A HN 0.678 nan 8.150 nan 0.000 0.483 434 L N 1.991 123.317 121.223 0.171 0.000 2.290 434 L HA 0.294 4.634 4.340 0.001 0.000 0.284 434 L C 0.495 177.410 176.870 0.075 0.000 1.078 434 L CA -0.647 54.271 54.840 0.131 0.000 0.815 434 L CB 0.895 43.006 42.059 0.086 0.000 1.162 434 L HN 0.688 nan 8.230 nan 0.000 0.435 435 N N 5.153 123.823 118.700 -0.051 0.000 2.918 435 N HA 0.261 5.001 4.740 0.001 0.000 0.247 435 N C -0.479 174.876 175.510 -0.257 0.000 1.117 435 N CA -0.432 52.364 53.050 -0.424 0.000 1.005 435 N CB 0.161 38.446 38.487 -0.337 0.000 1.297 435 N HN 0.560 nan 8.380 nan 0.000 0.513 436 I N -0.585 119.858 120.570 -0.210 0.000 2.934 436 I HA 0.460 4.631 4.170 0.001 0.000 0.315 436 I C -0.580 175.462 176.117 -0.125 0.000 0.997 436 I CA -0.843 60.389 61.300 -0.112 0.000 1.184 436 I CB 1.395 39.364 38.000 -0.051 0.000 1.400 436 I HN 0.344 nan 8.210 nan 0.000 0.549 437 Q N 3.173 122.929 119.800 -0.073 0.000 2.290 437 Q HA 0.523 4.863 4.340 0.001 0.000 0.269 437 Q C -1.566 174.412 176.000 -0.036 0.000 1.016 437 Q CA -0.843 54.923 55.803 -0.061 0.000 0.754 437 Q CB 1.806 30.511 28.738 -0.054 0.000 1.247 437 Q HN 0.661 nan 8.270 nan 0.000 0.451 438 R N 2.001 122.483 120.500 -0.030 0.000 2.229 438 R HA 0.552 4.892 4.340 0.001 0.000 0.332 438 R C 0.644 176.936 176.300 -0.014 0.000 0.989 438 R CA 0.318 56.408 56.100 -0.017 0.000 0.842 438 R CB 1.402 31.694 30.300 -0.012 0.000 1.119 438 R HN 1.028 nan 8.270 nan 0.000 0.456 439 G N 2.716 111.510 108.800 -0.011 0.000 2.611 439 G HA2 -0.400 3.561 3.960 0.001 0.000 0.301 439 G HA3 -0.400 3.561 3.960 0.001 0.000 0.301 439 G C 0.411 175.304 174.900 -0.011 0.000 1.233 439 G CA 0.612 45.707 45.100 -0.009 0.000 0.993 439 G HN 0.642 nan 8.290 nan 0.000 0.553 440 D N 1.017 121.411 120.400 -0.009 0.000 2.340 440 D HA 0.303 4.944 4.640 0.001 0.000 0.220 440 D C 0.983 177.276 176.300 -0.011 0.000 1.039 440 D CA 0.880 54.875 54.000 -0.009 0.000 0.866 440 D CB -0.185 40.612 40.800 -0.005 0.000 0.913 440 D HN 0.338 nan 8.370 nan 0.000 0.523 441 S N -0.830 114.862 115.700 -0.014 0.000 2.525 441 S HA 0.425 4.895 4.470 0.001 0.000 0.290 441 S C -0.002 174.579 174.600 -0.032 0.000 1.152 441 S CA -0.578 57.613 58.200 -0.016 0.000 1.072 441 S CB 2.079 65.273 63.200 -0.009 0.000 1.027 441 S HN -0.049 nan 8.310 nan 0.000 0.500 442 T N 3.286 117.816 114.554 -0.040 0.000 2.795 442 T HA 0.646 4.997 4.350 0.001 0.000 0.282 442 T C 0.076 174.721 174.700 -0.093 0.000 0.980 442 T CA -0.444 61.604 62.100 -0.086 0.000 1.012 442 T CB 0.041 68.854 68.868 -0.092 0.000 0.936 442 T HN 0.618 nan 8.240 nan 0.000 0.457 443 I N 0.073 120.548 120.570 -0.159 0.000 3.466 443 I HA 0.783 4.953 4.170 0.001 0.000 0.311 443 I C -1.938 174.022 176.117 -0.262 0.000 1.155 443 I CA -1.403 59.836 61.300 -0.101 0.000 0.959 443 I CB 2.142 40.128 38.000 -0.024 0.000 1.332 443 I HN 0.457 nan 8.210 nan 0.000 0.483 444 Y N 1.459 121.762 120.300 0.005 0.000 2.477 444 Y HA 0.692 5.243 4.550 0.000 0.000 0.347 444 Y C -0.944 174.955 175.900 -0.002 0.000 0.981 444 Y CA -0.601 57.502 58.100 0.004 0.000 1.033 444 Y CB 2.313 40.774 38.460 0.003 0.000 1.245 444 Y HN 0.344 nan 8.280 nan 0.000 0.455 445 L N 4.726 126.043 121.223 0.157 0.000 2.356 445 L HA 0.575 4.915 4.340 0.001 0.000 0.277 445 L C -0.786 176.120 176.870 0.061 0.000 0.996 445 L CA -0.508 54.378 54.840 0.077 0.000 0.822 445 L CB 1.449 43.525 42.059 0.028 0.000 1.256 445 L HN 0.497 nan 8.230 nan 0.000 0.413 448 Q N 0.000 119.771 119.800 -0.048 0.000 2.315 448 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 448 Q CA 0.000 55.785 55.803 -0.031 0.000 1.022 448 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 448 Q HN 0.000 nan 8.270 nan 0.000 0.481