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 1yj0_1_A DATA FIRST_RESID 3 DATA SEQUENCE KYTRGTVTAF SPFDARADAE ALRKAMKGMG TDEETILKIL TSRNNAQRQE DATA SEQUENCE IASAFKTLFG RDLVDDLKSE LTGKFETLMV SLMRPARIFD AHALKHAIKG DATA SEQUENCE AGTNEKVLTE ILASRTPAEV QNIKQVYMQE YEANLEDKIT GETSGHFQRL DATA SEQUENCE LVVLLQANRD PDGRVDEALV EKDAQVLFRA GELKWGTDEE TFITILGTRS DATA SEQUENCE VSHLRRVFDK YMTISGFQIE ETIDRETSGD LEKLLLAVVK CIRSVPAYFA DATA SEQUENCE ETLYYSMKGA GTDDDTLIRV MVSRSEIDLL DIRHEFRKNF AKSLYQMIQK DATA SEQUENCE DTSGDYRKAL LLLCGGD 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.651 176.600 0.085 0.000 0.988 3 K CA 0.000 56.328 56.287 0.068 0.000 0.838 3 K CB 0.000 32.547 32.500 0.079 0.000 1.064 4 Y N 2.577 122.876 120.300 -0.001 0.000 2.944 4 Y HA 0.103 4.653 4.550 -0.001 0.000 0.340 4 Y C 0.247 176.142 175.900 -0.008 0.000 1.275 4 Y CA 2.084 60.180 58.100 -0.007 0.000 1.590 4 Y CB 0.248 38.701 38.460 -0.011 0.000 1.218 4 Y HN 0.651 nan 8.280 nan 0.000 0.576 5 T N 3.891 118.312 114.554 -0.221 0.000 2.864 5 T HA 0.711 5.061 4.350 -0.001 0.000 0.299 5 T C -0.957 173.646 174.700 -0.163 0.000 1.166 5 T CA -1.364 60.693 62.100 -0.072 0.000 1.007 5 T CB 1.777 70.614 68.868 -0.051 0.000 1.219 5 T HN 0.545 nan 8.240 nan 0.000 0.506 6 R N -0.196 120.286 120.500 -0.031 0.000 2.604 6 R HA 0.779 5.118 4.340 -0.001 0.000 0.287 6 R C 0.726 177.002 176.300 -0.040 0.000 0.970 6 R CA -0.103 55.982 56.100 -0.026 0.000 0.946 6 R CB 1.600 31.924 30.300 0.038 0.000 1.127 6 R HN 1.020 nan 8.270 nan 0.000 0.473 7 G N -0.943 107.825 108.800 -0.052 0.000 2.557 7 G HA2 0.273 4.233 3.960 -0.001 0.000 0.302 7 G HA3 0.273 4.233 3.960 -0.001 0.000 0.302 7 G C 0.301 175.185 174.900 -0.027 0.000 1.311 7 G CA -0.248 44.819 45.100 -0.053 0.000 1.030 7 G HN 0.620 nan 8.290 nan 0.000 0.509 8 T N -3.274 111.263 114.554 -0.028 0.000 3.014 8 T HA 0.233 4.582 4.350 -0.001 0.000 0.250 8 T C 0.393 175.089 174.700 -0.007 0.000 1.060 8 T CA 0.088 62.183 62.100 -0.009 0.000 1.040 8 T CB 0.296 69.163 68.868 -0.002 0.000 0.971 8 T HN 0.224 nan 8.240 nan 0.000 0.497 9 V N 3.369 123.269 119.914 -0.023 0.000 2.384 9 V HA 0.654 4.774 4.120 -0.001 0.000 0.287 9 V C 0.029 176.110 176.094 -0.021 0.000 1.020 9 V CA -0.674 61.617 62.300 -0.016 0.000 0.850 9 V CB 1.160 32.964 31.823 -0.032 0.000 0.987 9 V HN 0.655 nan 8.190 nan 0.000 0.436 10 T N 1.773 116.326 114.554 -0.002 0.000 2.907 10 T HA 0.822 5.172 4.350 -0.001 0.000 0.292 10 T C 0.101 174.803 174.700 0.002 0.000 1.043 10 T CA -0.270 61.823 62.100 -0.012 0.000 1.003 10 T CB 1.829 70.691 68.868 -0.011 0.000 1.084 10 T HN 1.159 nan 8.240 nan 0.000 0.483 11 A N 1.726 124.533 122.820 -0.022 0.000 2.632 11 A HA 0.350 4.670 4.320 -0.001 0.000 0.229 11 A C -0.231 177.384 177.584 0.051 0.000 1.047 11 A CA -0.076 51.948 52.037 -0.023 0.000 0.754 11 A CB -0.591 18.373 19.000 -0.059 0.000 0.969 11 A HN 0.906 nan 8.150 nan 0.000 0.509 12 F N 1.606 121.527 119.950 -0.048 0.000 2.422 12 F HA 0.590 5.116 4.527 -0.001 0.000 0.333 12 F C 0.304 176.159 175.800 0.091 0.000 1.095 12 F CA 0.096 58.118 58.000 0.037 0.000 1.038 12 F CB 1.617 40.670 39.000 0.089 0.000 1.156 12 F HN 0.449 nan 8.300 nan 0.000 0.483 13 S N 5.378 120.743 115.700 -0.558 0.000 2.541 13 S HA 0.474 4.943 4.470 -0.001 0.000 0.280 13 S C -2.732 171.630 174.600 -0.396 0.000 1.112 13 S CA -0.983 57.075 58.200 -0.237 0.000 0.925 13 S CB 1.956 65.074 63.200 -0.136 0.000 1.067 13 S HN 0.525 nan 8.310 nan 0.000 0.479 14 P HA 0.328 nan 4.420 nan 0.000 0.287 14 P C -0.883 176.615 177.300 0.331 0.000 1.307 14 P CA -0.354 62.824 63.100 0.129 0.000 0.777 14 P CB 0.183 31.933 31.700 0.083 0.000 0.883 15 F N 3.402 123.474 119.950 0.205 0.000 2.518 15 F HA 0.249 4.775 4.527 -0.001 0.000 0.359 15 F C 0.358 176.233 175.800 0.124 0.000 1.118 15 F CA 0.271 58.404 58.000 0.222 0.000 1.287 15 F CB 0.493 39.590 39.000 0.161 0.000 1.132 15 F HN 0.280 nan 8.300 nan 0.000 0.587 16 D N 4.876 124.806 120.400 -0.784 0.000 2.411 16 D HA 0.259 4.898 4.640 -0.001 0.000 0.239 16 D C 0.474 176.286 176.300 -0.813 0.000 1.307 16 D CA 0.172 53.787 54.000 -0.642 0.000 0.930 16 D CB 1.105 41.761 40.800 -0.240 0.000 1.395 16 D HN 0.683 nan 8.370 nan 0.000 0.536 17 A N 3.729 125.885 122.820 -1.108 0.000 1.903 17 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 17 A C 2.100 179.556 177.584 -0.213 0.000 1.191 17 A CA 1.307 53.032 52.037 -0.521 0.000 0.638 17 A CB -0.211 18.683 19.000 -0.175 0.000 0.823 17 A HN 0.578 nan 8.150 nan 0.000 0.451 18 R N -0.810 119.578 120.500 -0.187 0.000 2.083 18 R HA -0.159 4.180 4.340 -0.001 0.000 0.237 18 R C 2.548 178.806 176.300 -0.069 0.000 1.137 18 R CA 1.399 57.431 56.100 -0.113 0.000 0.951 18 R CB -0.612 29.619 30.300 -0.115 0.000 0.851 18 R HN 0.550 nan 8.270 nan 0.000 0.434 19 A N 1.555 124.319 122.820 -0.094 0.000 1.883 19 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 19 A C 1.596 179.169 177.584 -0.020 0.000 1.186 19 A CA 2.066 54.075 52.037 -0.047 0.000 0.624 19 A CB -0.533 18.430 19.000 -0.062 0.000 0.822 19 A HN 0.240 nan 8.150 nan 0.000 0.444 20 D N -0.027 120.334 120.400 -0.064 0.000 2.097 20 D HA -0.013 4.626 4.640 -0.001 0.000 0.195 20 D C 2.227 178.569 176.300 0.070 0.000 0.989 20 D CA 1.605 55.589 54.000 -0.027 0.000 0.827 20 D CB -0.302 40.461 40.800 -0.061 0.000 0.966 20 D HN 0.440 nan 8.370 nan 0.000 0.456 21 A N 0.593 123.480 122.820 0.111 0.000 1.908 21 A HA -0.257 4.063 4.320 -0.001 0.000 0.218 21 A C 2.065 179.927 177.584 0.464 0.000 1.181 21 A CA 1.766 53.987 52.037 0.308 0.000 0.627 21 A CB -0.636 18.502 19.000 0.231 0.000 0.818 21 A HN 0.190 nan 8.150 nan 0.000 0.445 22 E N -0.564 119.825 120.200 0.314 0.000 2.106 22 E HA -0.015 4.334 4.350 -0.001 0.000 0.192 22 E C 2.319 179.051 176.600 0.220 0.000 0.984 22 E CA 0.850 57.469 56.400 0.366 0.000 0.806 22 E CB -0.264 29.585 29.700 0.248 0.000 0.750 22 E HN 0.613 nan 8.360 nan 0.000 0.458 23 A N 0.978 123.883 122.820 0.142 0.000 1.883 23 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 23 A C 2.157 179.795 177.584 0.090 0.000 1.186 23 A CA 1.239 53.327 52.037 0.084 0.000 0.624 23 A CB -0.755 18.272 19.000 0.044 0.000 0.822 23 A HN 0.175 nan 8.150 nan 0.000 0.444 24 L N -1.284 120.008 121.223 0.115 0.000 2.046 24 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 24 L C 2.788 179.734 176.870 0.126 0.000 1.077 24 L CA 1.713 56.597 54.840 0.074 0.000 0.747 24 L CB -0.511 41.544 42.059 -0.007 0.000 0.896 24 L HN 0.398 nan 8.230 nan 0.000 0.432 25 R N 1.211 121.887 120.500 0.294 0.000 2.080 25 R HA -0.218 4.122 4.340 -0.001 0.000 0.236 25 R C 2.226 178.532 176.300 0.009 0.000 1.137 25 R CA 2.006 58.227 56.100 0.202 0.000 0.943 25 R CB -0.546 29.696 30.300 -0.096 0.000 0.846 25 R HN 0.218 nan 8.270 nan 0.000 0.431 26 K N -0.483 119.924 120.400 0.011 0.000 2.044 26 K HA -0.144 4.176 4.320 -0.001 0.000 0.210 26 K C 1.876 178.479 176.600 0.004 0.000 1.049 26 K CA 1.796 58.078 56.287 -0.008 0.000 0.927 26 K CB -0.384 32.126 32.500 0.016 0.000 0.713 26 K HN 0.257 nan 8.250 nan 0.000 0.443 27 A N 0.920 123.754 122.820 0.023 0.000 1.908 27 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 27 A C 2.131 179.726 177.584 0.018 0.000 1.181 27 A CA 1.855 53.905 52.037 0.021 0.000 0.627 27 A CB -0.385 18.634 19.000 0.030 0.000 0.818 27 A HN 0.398 nan 8.150 nan 0.000 0.445 28 M N -1.253 118.359 119.600 0.021 0.000 2.357 28 M HA 0.054 4.534 4.480 -0.001 0.000 0.266 28 M C 1.527 177.832 176.300 0.007 0.000 1.095 28 M CA 0.532 55.844 55.300 0.019 0.000 1.156 28 M CB -0.171 32.443 32.600 0.024 0.000 1.365 28 M HN 0.337 nan 8.290 nan 0.000 0.447 29 K N 0.399 120.792 120.400 -0.011 0.000 2.410 29 K HA 0.154 4.473 4.320 -0.001 0.000 0.259 29 K C 0.726 177.311 176.600 -0.026 0.000 1.099 29 K CA 0.759 57.024 56.287 -0.037 0.000 0.844 29 K CB -0.171 32.274 32.500 -0.092 0.000 1.096 29 K HN 0.286 nan 8.250 nan 0.000 0.504 30 G N -0.040 108.740 108.800 -0.033 0.000 2.649 30 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.281 30 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.281 30 G C 0.695 175.587 174.900 -0.013 0.000 1.325 30 G CA 0.610 45.696 45.100 -0.022 0.000 0.916 30 G HN 0.608 nan 8.290 nan 0.000 0.562 31 M N -0.070 119.524 119.600 -0.010 0.000 2.254 31 M HA 0.213 4.692 4.480 -0.001 0.000 0.265 31 M C 1.373 177.671 176.300 -0.004 0.000 1.066 31 M CA 2.080 57.376 55.300 -0.007 0.000 1.123 31 M CB -1.880 30.716 32.600 -0.007 0.000 1.388 31 M HN 1.233 nan 8.290 nan 0.000 0.425 32 G N 0.265 109.062 108.800 -0.004 0.000 2.597 32 G HA2 0.577 4.536 3.960 -0.001 0.000 0.317 32 G HA3 0.577 4.536 3.960 -0.001 0.000 0.317 32 G C -1.300 173.600 174.900 0.001 0.000 1.230 32 G CA -0.429 44.669 45.100 -0.003 0.000 0.996 32 G HN 0.220 nan 8.290 nan 0.000 0.490 33 T N 0.397 114.952 114.554 0.002 0.000 2.833 33 T HA 0.279 4.629 4.350 -0.001 0.000 0.297 33 T C -0.964 173.740 174.700 0.006 0.000 1.015 33 T CA -0.325 61.783 62.100 0.012 0.000 0.963 33 T CB 1.520 70.403 68.868 0.025 0.000 0.955 33 T HN 0.472 nan 8.240 nan 0.000 0.449 34 D N 2.699 123.106 120.400 0.012 0.000 2.619 34 D HA 0.191 4.830 4.640 -0.001 0.000 0.224 34 D C 1.173 177.485 176.300 0.019 0.000 1.133 34 D CA -0.345 53.658 54.000 0.006 0.000 1.017 34 D CB 0.397 41.203 40.800 0.009 0.000 1.077 34 D HN 0.408 nan 8.370 nan 0.000 0.503 35 E N 0.941 121.137 120.200 -0.007 0.000 2.108 35 E HA -0.256 4.093 4.350 -0.001 0.000 0.203 35 E C 1.650 178.265 176.600 0.025 0.000 1.022 35 E CA 1.210 57.607 56.400 -0.006 0.000 0.823 35 E CB 0.081 29.564 29.700 -0.362 0.000 0.744 35 E HN 0.424 nan 8.360 nan 0.000 0.456 36 E N -0.018 120.162 120.200 -0.033 0.000 2.082 36 E HA -0.274 4.075 4.350 -0.001 0.000 0.215 36 E C 2.288 178.909 176.600 0.036 0.000 1.048 36 E CA 2.014 58.411 56.400 -0.005 0.000 0.869 36 E CB -0.748 28.944 29.700 -0.013 0.000 0.773 36 E HN 0.298 nan 8.360 nan 0.000 0.466 37 T N 1.656 116.229 114.554 0.032 0.000 2.684 37 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 37 T C 2.131 176.858 174.700 0.045 0.000 1.036 37 T CA 1.458 63.577 62.100 0.031 0.000 1.148 37 T CB -0.301 68.581 68.868 0.024 0.000 0.863 37 T HN 0.144 nan 8.240 nan 0.000 0.436 38 I N 1.489 122.105 120.570 0.077 0.000 2.099 38 I HA -0.219 3.950 4.170 -0.001 0.000 0.239 38 I C 2.348 178.525 176.117 0.101 0.000 1.066 38 I CA 1.382 62.734 61.300 0.087 0.000 1.324 38 I CB -0.692 37.392 38.000 0.140 0.000 1.037 38 I HN 0.271 nan 8.210 nan 0.000 0.401 39 L N -0.155 121.193 121.223 0.209 0.000 2.141 39 L HA -0.093 4.247 4.340 -0.001 0.000 0.209 39 L C 2.080 179.006 176.870 0.094 0.000 1.094 39 L CA 1.592 56.550 54.840 0.197 0.000 0.763 39 L CB -1.177 41.116 42.059 0.391 0.000 0.908 39 L HN 0.047 nan 8.230 nan 0.000 0.437 40 K N 0.046 120.487 120.400 0.068 0.000 2.288 40 K HA 0.084 4.404 4.320 -0.001 0.000 0.201 40 K C 1.973 178.567 176.600 -0.009 0.000 1.048 40 K CA 1.275 57.584 56.287 0.035 0.000 0.956 40 K CB -0.159 32.359 32.500 0.030 0.000 0.746 40 K HN 0.433 nan 8.250 nan 0.000 0.461 41 I N 0.451 121.007 120.570 -0.024 0.000 2.385 41 I HA -0.173 3.997 4.170 -0.001 0.000 0.244 41 I C 1.930 178.009 176.117 -0.064 0.000 1.089 41 I CA 0.682 61.934 61.300 -0.081 0.000 1.410 41 I CB -0.058 37.904 38.000 -0.064 0.000 1.117 41 I HN 0.038 nan 8.210 nan 0.000 0.429 42 L N 0.632 121.835 121.223 -0.034 0.000 2.191 42 L HA -0.165 4.175 4.340 -0.001 0.000 0.212 42 L C 2.724 179.577 176.870 -0.027 0.000 1.103 42 L CA 1.834 56.651 54.840 -0.038 0.000 0.769 42 L CB -1.108 40.918 42.059 -0.055 0.000 0.908 42 L HN 0.451 nan 8.230 nan 0.000 0.438 43 T N -4.025 110.525 114.554 -0.007 0.000 2.937 43 T HA -0.085 4.265 4.350 -0.001 0.000 0.260 43 T C 1.893 176.609 174.700 0.027 0.000 1.051 43 T CA 0.891 62.996 62.100 0.008 0.000 1.141 43 T CB -0.272 68.613 68.868 0.028 0.000 0.879 43 T HN 0.364 nan 8.240 nan 0.000 0.459 44 S N 0.036 115.756 115.700 0.034 0.000 2.593 44 S HA 0.324 4.793 4.470 -0.001 0.000 0.217 44 S C 0.594 175.276 174.600 0.137 0.000 0.966 44 S CA -0.670 57.599 58.200 0.116 0.000 0.914 44 S CB -0.167 63.129 63.200 0.161 0.000 0.776 44 S HN 0.245 nan 8.310 nan 0.000 0.523 45 R N 3.069 123.583 120.500 0.023 0.000 2.494 45 R HA 0.444 4.783 4.340 -0.001 0.000 0.305 45 R C 0.110 176.401 176.300 -0.016 0.000 0.959 45 R CA -0.683 55.428 56.100 0.018 0.000 0.864 45 R CB 1.059 31.352 30.300 -0.012 0.000 1.159 45 R HN 0.677 nan 8.270 nan 0.000 0.446 46 N N 0.529 119.202 118.700 -0.044 0.000 2.327 46 N HA -0.028 4.712 4.740 -0.001 0.000 0.257 46 N C 0.285 175.742 175.510 -0.088 0.000 1.281 46 N CA -0.764 52.244 53.050 -0.069 0.000 0.942 46 N CB 0.611 39.050 38.487 -0.080 0.000 1.199 46 N HN 0.426 nan 8.380 nan 0.000 0.532 47 N N -0.009 118.637 118.700 -0.090 0.000 2.084 47 N HA -0.194 4.545 4.740 -0.001 0.000 0.190 47 N C 1.701 177.163 175.510 -0.081 0.000 1.030 47 N CA 1.487 54.487 53.050 -0.083 0.000 0.849 47 N CB -0.494 37.940 38.487 -0.089 0.000 1.012 47 N HN 0.708 nan 8.380 nan 0.000 0.423 48 A N 0.648 123.409 122.820 -0.099 0.000 2.070 48 A HA -0.149 4.170 4.320 -0.001 0.000 0.220 48 A C 2.085 179.583 177.584 -0.142 0.000 1.159 48 A CA 1.208 53.184 52.037 -0.103 0.000 0.656 48 A CB -0.322 18.611 19.000 -0.112 0.000 0.800 48 A HN 0.504 nan 8.150 nan 0.000 0.453 49 Q N -1.091 118.583 119.800 -0.211 0.000 2.250 49 Q HA 0.024 4.363 4.340 -0.001 0.000 0.200 49 Q C 2.172 178.165 176.000 -0.012 0.000 0.941 49 Q CA 0.543 56.154 55.803 -0.319 0.000 0.872 49 Q CB 0.006 28.369 28.738 -0.625 0.000 0.965 49 Q HN 0.628 nan 8.270 nan 0.000 0.480 50 R N 0.342 120.831 120.500 -0.019 0.000 2.115 50 R HA -0.126 4.214 4.340 -0.001 0.000 0.230 50 R C 2.023 178.344 176.300 0.034 0.000 1.111 50 R CA 0.931 57.041 56.100 0.018 0.000 0.976 50 R CB -0.042 30.244 30.300 -0.023 0.000 0.870 50 R HN 0.145 nan 8.270 nan 0.000 0.445 51 Q N 0.918 120.729 119.800 0.018 0.000 2.079 51 Q HA -0.120 4.219 4.340 -0.001 0.000 0.200 51 Q C 1.743 177.785 176.000 0.070 0.000 0.974 51 Q CA 1.563 57.384 55.803 0.029 0.000 0.840 51 Q CB 0.010 28.753 28.738 0.008 0.000 0.898 51 Q HN 0.391 nan 8.270 nan 0.000 0.430 52 E N -0.383 119.883 120.200 0.108 0.000 2.072 52 E HA -0.108 4.242 4.350 -0.001 0.000 0.190 52 E C 1.982 178.697 176.600 0.192 0.000 0.982 52 E CA 0.700 57.204 56.400 0.173 0.000 0.803 52 E CB -0.083 29.791 29.700 0.290 0.000 0.755 52 E HN 0.340 nan 8.360 nan 0.000 0.453 53 I N 1.252 121.962 120.570 0.234 0.000 2.163 53 I HA -0.298 3.872 4.170 -0.001 0.000 0.243 53 I C 2.612 178.822 176.117 0.156 0.000 1.085 53 I CA 1.037 62.444 61.300 0.178 0.000 1.347 53 I CB -0.419 37.676 38.000 0.159 0.000 1.044 53 I HN 0.087 nan 8.210 nan 0.000 0.408 54 A N -0.148 122.742 122.820 0.117 0.000 1.908 54 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 54 A C 2.498 180.183 177.584 0.168 0.000 1.181 54 A CA 2.392 54.501 52.037 0.119 0.000 0.627 54 A CB -0.829 18.204 19.000 0.056 0.000 0.818 54 A HN 0.433 nan 8.150 nan 0.000 0.445 55 S N -0.544 115.226 115.700 0.117 0.000 2.343 55 S HA -0.055 4.414 4.470 -0.001 0.000 0.219 55 S C 2.256 176.895 174.600 0.065 0.000 1.033 55 S CA 1.730 59.981 58.200 0.084 0.000 1.014 55 S CB -0.586 62.653 63.200 0.065 0.000 0.915 55 S HN 0.889 nan 8.310 nan 0.000 0.435 56 A N 0.742 123.597 122.820 0.058 0.000 1.908 56 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 56 A C 2.006 179.560 177.584 -0.051 0.000 1.181 56 A CA 1.871 53.898 52.037 -0.015 0.000 0.627 56 A CB -1.252 17.736 19.000 -0.020 0.000 0.818 56 A HN 0.670 nan 8.150 nan 0.000 0.445 57 F N 0.652 120.569 119.950 -0.055 0.000 2.087 57 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 57 F C 2.249 178.037 175.800 -0.020 0.000 1.100 57 F CA 2.497 60.498 58.000 0.002 0.000 1.226 57 F CB -0.147 38.917 39.000 0.107 0.000 0.983 57 F HN 0.259 nan 8.300 nan 0.000 0.479 58 K N -0.795 119.637 120.400 0.054 0.000 2.031 58 K HA -0.116 4.204 4.320 -0.001 0.000 0.205 58 K C 1.965 178.484 176.600 -0.134 0.000 1.049 58 K CA 1.750 58.023 56.287 -0.022 0.000 0.939 58 K CB -0.408 32.141 32.500 0.082 0.000 0.717 58 K HN 0.200 nan 8.250 nan 0.000 0.438 59 T N 1.689 116.168 114.554 -0.126 0.000 2.778 59 T HA -0.138 4.211 4.350 -0.001 0.000 0.269 59 T C 1.614 176.164 174.700 -0.250 0.000 1.050 59 T CA 1.263 63.276 62.100 -0.145 0.000 1.137 59 T CB -0.041 68.759 68.868 -0.113 0.000 0.860 59 T HN 0.183 nan 8.240 nan 0.000 0.468 60 L N -1.190 119.752 121.223 -0.469 0.000 2.249 60 L HA 0.206 4.545 4.340 -0.001 0.000 0.207 60 L C 1.263 177.692 176.870 -0.735 0.000 1.090 60 L CA 0.787 55.188 54.840 -0.731 0.000 0.802 60 L CB 0.047 41.366 42.059 -1.232 0.000 0.947 60 L HN 0.239 nan 8.230 nan 0.000 0.453 61 F N -1.159 118.623 119.950 -0.280 0.000 2.746 61 F HA 0.400 4.927 4.527 -0.000 0.000 0.320 61 F C 1.680 177.364 175.800 -0.193 0.000 1.097 61 F CA -0.066 57.765 58.000 -0.282 0.000 1.195 61 F CB -0.257 38.454 39.000 -0.481 0.000 1.056 61 F HN 0.021 nan 8.300 nan 0.000 0.562 62 G N 1.279 110.063 108.800 -0.027 0.000 2.166 62 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.260 62 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.260 62 G C 0.524 175.445 174.900 0.035 0.000 0.986 62 G CA 0.281 45.382 45.100 0.003 0.000 0.683 62 G HN 0.397 nan 8.290 nan 0.000 0.527 63 R N -0.453 120.072 120.500 0.041 0.000 2.782 63 R HA 0.577 4.916 4.340 -0.001 0.000 0.258 63 R C -1.079 175.377 176.300 0.260 0.000 1.055 63 R CA -0.735 55.444 56.100 0.132 0.000 1.065 63 R CB 0.884 31.279 30.300 0.159 0.000 1.172 63 R HN 0.166 nan 8.270 nan 0.000 0.510 64 D N 1.048 121.619 120.400 0.284 0.000 2.454 64 D HA 0.068 4.707 4.640 -0.001 0.000 0.225 64 D C 0.823 177.274 176.300 0.253 0.000 1.081 64 D CA -0.435 53.718 54.000 0.255 0.000 0.864 64 D CB 0.949 41.827 40.800 0.131 0.000 1.040 64 D HN 0.324 nan 8.370 nan 0.000 0.517 65 L N 4.530 125.896 121.223 0.238 0.000 1.991 65 L HA -0.233 4.106 4.340 -0.001 0.000 0.221 65 L C 1.667 178.415 176.870 -0.203 0.000 1.079 65 L CA 1.944 56.571 54.840 -0.355 0.000 0.778 65 L CB -0.672 41.111 42.059 -0.460 0.000 0.893 65 L HN 0.480 nan 8.230 nan 0.000 0.437 66 V N -0.127 119.733 119.914 -0.089 0.000 2.343 66 V HA -0.301 3.818 4.120 -0.001 0.000 0.247 66 V C 2.371 178.440 176.094 -0.042 0.000 1.051 66 V CA 1.981 64.237 62.300 -0.072 0.000 1.036 66 V CB -0.869 30.927 31.823 -0.045 0.000 0.654 66 V HN 0.506 nan 8.190 nan 0.000 0.451 67 D N 0.140 120.540 120.400 -0.000 0.000 2.092 67 D HA -0.188 4.451 4.640 -0.001 0.000 0.193 67 D C 1.905 178.212 176.300 0.011 0.000 0.994 67 D CA 1.767 55.778 54.000 0.017 0.000 0.828 67 D CB -0.330 40.497 40.800 0.046 0.000 0.963 67 D HN 0.436 nan 8.370 nan 0.000 0.450 68 D N 0.205 120.618 120.400 0.022 0.000 2.149 68 D HA -0.107 4.532 4.640 -0.001 0.000 0.198 68 D C 2.244 178.528 176.300 -0.027 0.000 0.990 68 D CA 0.403 54.415 54.000 0.020 0.000 0.839 68 D CB -0.239 40.603 40.800 0.069 0.000 0.948 68 D HN 0.193 nan 8.370 nan 0.000 0.460 69 L N 0.250 121.429 121.223 -0.074 0.000 2.056 69 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 69 L C 2.125 178.971 176.870 -0.041 0.000 1.078 69 L CA 1.156 55.951 54.840 -0.075 0.000 0.749 69 L CB -0.235 41.754 42.059 -0.116 0.000 0.901 69 L HN -0.020 nan 8.230 nan 0.000 0.433 70 K N -1.011 119.368 120.400 -0.035 0.000 2.362 70 K HA -0.087 4.233 4.320 -0.001 0.000 0.200 70 K C 2.139 178.738 176.600 -0.001 0.000 1.046 70 K CA 0.885 57.161 56.287 -0.018 0.000 0.952 70 K CB -0.045 32.447 32.500 -0.014 0.000 0.753 70 K HN 0.068 nan 8.250 nan 0.000 0.466 71 S N 0.305 116.008 115.700 0.004 0.000 2.501 71 S HA 0.006 4.476 4.470 -0.001 0.000 0.220 71 S C 1.202 175.813 174.600 0.018 0.000 0.997 71 S CA 0.563 58.771 58.200 0.014 0.000 0.919 71 S CB 0.249 63.461 63.200 0.020 0.000 0.778 71 S HN 0.221 nan 8.310 nan 0.000 0.523 72 E N 0.074 120.286 120.200 0.020 0.000 2.453 72 E HA 0.278 4.627 4.350 -0.001 0.000 0.211 72 E C 0.159 176.792 176.600 0.055 0.000 0.897 72 E CA 0.075 56.495 56.400 0.032 0.000 1.063 72 E CB 0.383 30.102 29.700 0.032 0.000 1.080 72 E HN 0.416 nan 8.360 nan 0.000 0.512 73 L N 0.241 121.500 121.223 0.059 0.000 2.400 73 L HA 0.517 4.857 4.340 -0.001 0.000 0.264 73 L C 0.515 177.431 176.870 0.077 0.000 1.061 73 L CA -0.363 54.543 54.840 0.111 0.000 0.799 73 L CB 1.571 43.687 42.059 0.095 0.000 1.240 73 L HN -0.135 nan 8.230 nan 0.000 0.461 74 T N -0.988 113.631 114.554 0.109 0.000 2.787 74 T HA 0.620 4.969 4.350 -0.001 0.000 0.297 74 T C 0.051 174.784 174.700 0.055 0.000 1.221 74 T CA 0.441 62.575 62.100 0.058 0.000 1.006 74 T CB 1.379 70.272 68.868 0.041 0.000 1.328 74 T HN 1.081 nan 8.240 nan 0.000 0.509 75 G N 2.151 110.955 108.800 0.007 0.000 2.582 75 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.288 75 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.288 75 G C 0.730 175.579 174.900 -0.085 0.000 1.247 75 G CA 0.997 46.075 45.100 -0.035 0.000 0.972 75 G HN 0.929 nan 8.290 nan 0.000 0.557 76 K N -0.791 119.489 120.400 -0.200 0.000 2.062 76 K HA 0.096 4.415 4.320 -0.001 0.000 0.205 76 K C 2.401 178.885 176.600 -0.193 0.000 1.051 76 K CA 1.485 57.529 56.287 -0.406 0.000 0.941 76 K CB -0.129 31.682 32.500 -1.149 0.000 0.719 76 K HN 0.342 nan 8.250 nan 0.000 0.440 77 F N 3.135 122.999 119.950 -0.144 0.000 2.236 77 F HA -0.232 4.294 4.527 -0.001 0.000 0.302 77 F C 2.318 178.131 175.800 0.021 0.000 1.073 77 F CA 1.452 59.487 58.000 0.058 0.000 1.336 77 F CB 0.016 39.056 39.000 0.067 0.000 1.040 77 F HN 0.071 nan 8.300 nan 0.000 0.507 78 E N -0.128 120.042 120.200 -0.051 0.000 2.028 78 E HA -0.145 4.205 4.350 -0.001 0.000 0.190 78 E C 2.086 178.597 176.600 -0.147 0.000 0.984 78 E CA 1.843 58.167 56.400 -0.127 0.000 0.800 78 E CB -0.526 29.161 29.700 -0.023 0.000 0.758 78 E HN 0.358 nan 8.360 nan 0.000 0.448 79 T N 2.390 116.888 114.554 -0.094 0.000 2.684 79 T HA -0.187 4.163 4.350 -0.001 0.000 0.267 79 T C 1.876 176.548 174.700 -0.046 0.000 1.036 79 T CA 1.466 63.529 62.100 -0.061 0.000 1.148 79 T CB -0.375 68.463 68.868 -0.050 0.000 0.863 79 T HN 0.088 nan 8.240 nan 0.000 0.436 80 L N 0.948 122.149 121.223 -0.038 0.000 1.976 80 L HA -0.025 4.315 4.340 -0.001 0.000 0.209 80 L C 2.266 179.067 176.870 -0.114 0.000 1.071 80 L CA 1.831 56.673 54.840 0.004 0.000 0.746 80 L CB -0.789 41.344 42.059 0.125 0.000 0.890 80 L HN 0.145 nan 8.230 nan 0.000 0.432 81 M N -1.060 118.358 119.600 -0.304 0.000 2.106 81 M HA -0.186 4.294 4.480 -0.001 0.000 0.259 81 M C 2.251 178.435 176.300 -0.192 0.000 1.068 81 M CA 1.542 56.636 55.300 -0.342 0.000 1.100 81 M CB -1.339 30.893 32.600 -0.613 0.000 1.351 81 M HN 0.190 nan 8.290 nan 0.000 0.404 82 V N -0.716 119.105 119.914 -0.154 0.000 2.548 82 V HA -0.174 3.945 4.120 -0.001 0.000 0.249 82 V C 2.400 178.460 176.094 -0.056 0.000 1.055 82 V CA 1.492 63.731 62.300 -0.102 0.000 1.065 82 V CB -0.685 31.086 31.823 -0.087 0.000 0.681 82 V HN 0.418 nan 8.190 nan 0.000 0.462 83 S N 0.371 116.062 115.700 -0.014 0.000 2.345 83 S HA -0.061 4.408 4.470 -0.001 0.000 0.220 83 S C 1.889 176.520 174.600 0.053 0.000 1.031 83 S CA 1.289 59.544 58.200 0.092 0.000 0.996 83 S CB -0.366 62.946 63.200 0.185 0.000 0.882 83 S HN 0.474 nan 8.310 nan 0.000 0.445 84 L N 0.869 122.081 121.223 -0.019 0.000 2.351 84 L HA -0.113 4.227 4.340 -0.001 0.000 0.220 84 L C 2.279 179.115 176.870 -0.057 0.000 1.127 84 L CA 0.697 55.502 54.840 -0.059 0.000 0.786 84 L CB -0.444 41.573 42.059 -0.070 0.000 0.914 84 L HN 0.333 nan 8.230 nan 0.000 0.443 85 M N -1.104 118.466 119.600 -0.049 0.000 2.394 85 M HA 0.013 4.493 4.480 -0.001 0.000 0.266 85 M C 1.150 177.433 176.300 -0.029 0.000 1.098 85 M CA 0.493 55.763 55.300 -0.050 0.000 1.149 85 M CB -0.558 32.000 32.600 -0.069 0.000 1.369 85 M HN 0.086 nan 8.290 nan 0.000 0.450 86 R N 2.300 122.797 120.500 -0.004 0.000 2.486 86 R HA 0.013 4.353 4.340 -0.001 0.000 0.303 86 R C -2.298 174.026 176.300 0.040 0.000 0.958 86 R CA -1.081 55.030 56.100 0.019 0.000 1.077 86 R CB 0.034 30.382 30.300 0.080 0.000 0.921 86 R HN -0.038 nan 8.270 nan 0.000 0.406 87 P HA -0.125 nan 4.420 nan 0.000 0.264 87 P C -0.352 176.973 177.300 0.041 0.000 1.179 87 P CA 0.489 63.597 63.100 0.014 0.000 0.763 87 P CB 0.699 32.404 31.700 0.008 0.000 0.806 88 A N 4.377 127.198 122.820 0.002 0.000 2.121 88 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 88 A C 1.937 179.549 177.584 0.048 0.000 1.154 88 A CA 1.271 53.304 52.037 -0.006 0.000 0.679 88 A CB -0.802 18.165 19.000 -0.056 0.000 0.795 88 A HN 0.669 nan 8.150 nan 0.000 0.458 89 R N 0.300 120.825 120.500 0.041 0.000 2.153 89 R HA 0.075 4.415 4.340 -0.001 0.000 0.218 89 R C 1.619 177.961 176.300 0.071 0.000 1.072 89 R CA 1.531 57.658 56.100 0.044 0.000 0.990 89 R CB -0.639 29.670 30.300 0.016 0.000 0.889 89 R HN 0.653 nan 8.270 nan 0.000 0.452 90 I N -4.027 116.599 120.570 0.092 0.000 4.070 90 I HA 0.244 4.413 4.170 -0.001 0.000 0.328 90 I C 1.635 177.870 176.117 0.197 0.000 1.298 90 I CA -0.398 60.963 61.300 0.101 0.000 1.173 90 I CB -0.232 37.789 38.000 0.035 0.000 1.051 90 I HN -0.151 nan 8.210 nan 0.000 0.409 91 F N 3.571 123.558 119.950 0.062 0.000 2.054 91 F HA -0.379 4.147 4.527 -0.001 0.000 0.294 91 F C 2.211 178.104 175.800 0.155 0.000 1.126 91 F CA 2.586 60.639 58.000 0.089 0.000 1.226 91 F CB -0.379 38.650 39.000 0.048 0.000 0.947 91 F HN 0.156 nan 8.300 nan 0.000 0.509 92 D N 0.110 120.689 120.400 0.299 0.000 2.104 92 D HA -0.208 4.432 4.640 -0.001 0.000 0.194 92 D C 2.336 178.742 176.300 0.177 0.000 0.994 92 D CA 1.601 55.720 54.000 0.198 0.000 0.830 92 D CB -0.782 40.146 40.800 0.214 0.000 0.959 92 D HN 0.424 nan 8.370 nan 0.000 0.452 93 A N 1.275 124.236 122.820 0.235 0.000 1.859 93 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 93 A C 2.145 180.000 177.584 0.451 0.000 1.198 93 A CA 1.963 54.228 52.037 0.380 0.000 0.629 93 A CB -1.156 18.009 19.000 0.274 0.000 0.830 93 A HN 0.392 nan 8.150 nan 0.000 0.446 94 H N 0.072 119.290 119.070 0.246 0.000 2.352 94 H HA -0.098 4.458 4.556 -0.001 0.000 0.299 94 H C 2.281 177.588 175.328 -0.035 0.000 1.097 94 H CA 1.892 58.037 56.048 0.161 0.000 1.311 94 H CB -0.294 29.471 29.762 0.005 0.000 1.377 94 H HN 0.403 nan 8.280 nan 0.000 0.504 95 A N 1.414 124.165 122.820 -0.114 0.000 1.883 95 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 95 A C 2.895 180.436 177.584 -0.072 0.000 1.186 95 A CA 1.439 53.355 52.037 -0.201 0.000 0.624 95 A CB -0.941 17.917 19.000 -0.236 0.000 0.822 95 A HN 0.443 nan 8.150 nan 0.000 0.444 96 L N -0.785 120.466 121.223 0.047 0.000 2.093 96 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 96 L C 2.634 179.582 176.870 0.130 0.000 1.085 96 L CA 1.830 56.726 54.840 0.093 0.000 0.755 96 L CB -0.395 41.735 42.059 0.118 0.000 0.904 96 L HN 0.506 nan 8.230 nan 0.000 0.435 97 K N -0.160 120.352 120.400 0.187 0.000 1.973 97 K HA -0.226 4.094 4.320 -0.001 0.000 0.212 97 K C 1.987 178.569 176.600 -0.030 0.000 1.047 97 K CA 1.677 58.007 56.287 0.073 0.000 0.937 97 K CB -0.136 32.158 32.500 -0.343 0.000 0.721 97 K HN 0.250 nan 8.250 nan 0.000 0.440 98 H N -0.665 118.222 119.070 -0.305 0.000 2.568 98 H HA 0.006 4.561 4.556 -0.001 0.000 0.281 98 H C 1.125 176.374 175.328 -0.131 0.000 1.028 98 H CA 0.919 56.819 56.048 -0.246 0.000 1.199 98 H CB 0.089 29.659 29.762 -0.319 0.000 1.352 98 H HN 0.371 nan 8.280 nan 0.000 0.605 99 A N -0.451 122.380 122.820 0.018 0.000 2.197 99 A HA 0.219 4.539 4.320 -0.001 0.000 0.210 99 A C 1.537 179.129 177.584 0.014 0.000 1.180 99 A CA 0.144 52.192 52.037 0.019 0.000 0.846 99 A CB 0.293 19.310 19.000 0.029 0.000 0.884 99 A HN 0.334 nan 8.150 nan 0.000 0.487 100 I N -1.239 119.334 120.570 0.006 0.000 4.154 100 I HA 0.172 4.342 4.170 -0.001 0.000 0.334 100 I C 0.590 176.697 176.117 -0.016 0.000 1.371 100 I CA -0.055 61.247 61.300 0.004 0.000 1.110 100 I CB 0.358 38.365 38.000 0.012 0.000 1.085 100 I HN 0.053 nan 8.210 nan 0.000 0.398 101 K N 2.595 122.964 120.400 -0.052 0.000 2.234 101 K HA 0.492 4.811 4.320 -0.001 0.000 0.282 101 K C 0.560 177.108 176.600 -0.086 0.000 1.039 101 K CA 0.613 56.843 56.287 -0.096 0.000 0.928 101 K CB 0.786 33.168 32.500 -0.196 0.000 1.039 101 K HN 0.223 nan 8.250 nan 0.000 0.470 102 G N 2.201 110.959 108.800 -0.070 0.000 2.741 102 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.222 102 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.222 102 G C -0.540 174.339 174.900 -0.035 0.000 1.364 102 G CA -0.443 44.623 45.100 -0.056 0.000 0.866 102 G HN 0.907 nan 8.290 nan 0.000 0.555 103 A N -0.359 122.444 122.820 -0.029 0.000 2.425 103 A HA 0.811 5.130 4.320 -0.001 0.000 0.249 103 A C 1.508 179.084 177.584 -0.014 0.000 1.084 103 A CA 1.611 53.637 52.037 -0.018 0.000 0.781 103 A CB 0.105 19.095 19.000 -0.016 0.000 1.019 103 A HN 2.902 nan 8.150 nan 0.000 0.490 104 G N 1.537 110.333 108.800 -0.005 0.000 3.399 104 G HA2 0.111 4.070 3.960 -0.001 0.000 0.685 104 G HA3 0.111 4.070 3.960 -0.001 0.000 0.685 104 G C -0.322 174.581 174.900 0.005 0.000 0.952 104 G CA -0.185 44.915 45.100 0.000 0.000 0.793 104 G HN 1.248 nan 8.290 nan 0.000 0.492 105 T N 2.132 116.696 114.554 0.017 0.000 2.797 105 T HA 0.476 4.825 4.350 -0.001 0.000 0.279 105 T C 0.497 175.221 174.700 0.040 0.000 0.991 105 T CA -0.649 61.469 62.100 0.030 0.000 0.979 105 T CB 1.292 70.188 68.868 0.047 0.000 0.943 105 T HN 0.544 nan 8.240 nan 0.000 0.444 106 N N 2.463 121.189 118.700 0.043 0.000 2.605 106 N HA 0.181 4.920 4.740 -0.001 0.000 0.258 106 N C 0.735 176.296 175.510 0.084 0.000 1.156 106 N CA -0.162 52.919 53.050 0.052 0.000 1.008 106 N CB 0.561 39.076 38.487 0.047 0.000 1.354 106 N HN 0.499 nan 8.380 nan 0.000 0.509 107 E N 0.818 121.076 120.200 0.096 0.000 2.472 107 E HA -0.162 4.188 4.350 -0.001 0.000 0.200 107 E C 1.402 178.096 176.600 0.157 0.000 1.046 107 E CA 0.759 57.262 56.400 0.172 0.000 0.871 107 E CB 0.174 29.936 29.700 0.103 0.000 0.806 107 E HN 0.621 nan 8.360 nan 0.000 0.533 108 K N -1.005 119.453 120.400 0.096 0.000 2.168 108 K HA 0.057 4.377 4.320 -0.001 0.000 0.201 108 K C 1.728 178.396 176.600 0.113 0.000 1.049 108 K CA 0.639 56.981 56.287 0.091 0.000 0.974 108 K CB -0.129 32.406 32.500 0.059 0.000 0.792 108 K HN -0.071 nan 8.250 nan 0.000 0.463 109 V N 2.014 121.990 119.914 0.103 0.000 2.515 109 V HA -0.160 3.960 4.120 -0.001 0.000 0.250 109 V C 2.321 178.482 176.094 0.111 0.000 1.058 109 V CA 1.285 63.650 62.300 0.108 0.000 1.064 109 V CB -0.451 31.421 31.823 0.081 0.000 0.675 109 V HN 0.296 nan 8.190 nan 0.000 0.461 110 L N -0.291 120.996 121.223 0.106 0.000 2.046 110 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 110 L C 2.620 179.550 176.870 0.100 0.000 1.077 110 L CA 1.970 56.861 54.840 0.086 0.000 0.747 110 L CB -0.616 41.493 42.059 0.084 0.000 0.896 110 L HN 0.417 nan 8.230 nan 0.000 0.432 111 T N -1.265 113.378 114.554 0.148 0.000 2.639 111 T HA -0.261 4.089 4.350 -0.001 0.000 0.261 111 T C 1.632 176.395 174.700 0.104 0.000 1.053 111 T CA 1.428 63.612 62.100 0.141 0.000 1.158 111 T CB -0.272 68.695 68.868 0.165 0.000 0.863 111 T HN 0.344 nan 8.240 nan 0.000 0.413 112 E N 0.676 120.966 120.200 0.149 0.000 2.068 112 E HA -0.212 4.137 4.350 -0.001 0.000 0.207 112 E C 2.168 178.869 176.600 0.168 0.000 1.032 112 E CA 1.661 58.176 56.400 0.191 0.000 0.839 112 E CB -0.316 29.527 29.700 0.239 0.000 0.758 112 E HN 0.500 nan 8.360 nan 0.000 0.457 113 I N 0.496 121.171 120.570 0.176 0.000 2.133 113 I HA -0.278 3.892 4.170 -0.001 0.000 0.238 113 I C 2.579 178.758 176.117 0.104 0.000 1.074 113 I CA 0.911 62.315 61.300 0.172 0.000 1.342 113 I CB -0.252 37.840 38.000 0.154 0.000 1.053 113 I HN 0.219 nan 8.210 nan 0.000 0.404 114 L N 0.462 121.722 121.223 0.061 0.000 2.362 114 L HA -0.124 4.216 4.340 -0.001 0.000 0.219 114 L C 2.407 179.278 176.870 0.002 0.000 1.134 114 L CA 0.737 55.591 54.840 0.023 0.000 0.807 114 L CB -0.341 41.715 42.059 -0.005 0.000 0.927 114 L HN 0.262 nan 8.230 nan 0.000 0.447 115 A N -1.410 121.398 122.820 -0.020 0.000 2.169 115 A HA -0.010 4.309 4.320 -0.001 0.000 0.210 115 A C 2.244 179.748 177.584 -0.133 0.000 1.168 115 A CA 0.917 52.896 52.037 -0.096 0.000 0.813 115 A CB -0.011 18.887 19.000 -0.171 0.000 0.861 115 A HN 0.429 nan 8.150 nan 0.000 0.481 116 S N -1.140 114.536 115.700 -0.041 0.000 2.599 116 S HA 0.262 4.731 4.470 -0.001 0.000 0.236 116 S C 0.862 175.535 174.600 0.123 0.000 1.077 116 S CA -0.362 57.876 58.200 0.063 0.000 0.906 116 S CB -0.116 63.274 63.200 0.317 0.000 0.804 116 S HN 0.277 nan 8.310 nan 0.000 0.497 117 R N 3.259 123.829 120.500 0.116 0.000 2.734 117 R HA 0.351 4.690 4.340 -0.001 0.000 0.266 117 R C 0.867 177.198 176.300 0.052 0.000 1.044 117 R CA 0.762 56.915 56.100 0.088 0.000 1.128 117 R CB 0.129 30.481 30.300 0.087 0.000 1.010 117 R HN 0.612 nan 8.270 nan 0.000 0.461 118 T N -0.538 114.040 114.554 0.039 0.000 2.788 118 T HA 0.243 4.593 4.350 -0.001 0.000 0.280 118 T C -1.681 173.031 174.700 0.019 0.000 0.984 118 T CA -1.538 60.576 62.100 0.024 0.000 0.972 118 T CB 0.965 69.843 68.868 0.015 0.000 1.039 118 T HN 0.274 nan 8.240 nan 0.000 0.530 119 P HA 0.040 nan 4.420 nan 0.000 0.216 119 P C 1.712 179.019 177.300 0.011 0.000 1.153 119 P CA 1.526 64.632 63.100 0.010 0.000 0.848 119 P CB -0.354 31.349 31.700 0.006 0.000 0.787 120 A N 0.199 123.024 122.820 0.009 0.000 1.883 120 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 120 A C 2.111 179.703 177.584 0.014 0.000 1.186 120 A CA 1.785 53.827 52.037 0.009 0.000 0.624 120 A CB -1.302 17.701 19.000 0.004 0.000 0.822 120 A HN 0.195 nan 8.150 nan 0.000 0.444 121 E N -0.398 119.813 120.200 0.018 0.000 2.110 121 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 121 E C 1.964 178.587 176.600 0.038 0.000 0.988 121 E CA 1.343 57.760 56.400 0.029 0.000 0.804 121 E CB -0.283 29.437 29.700 0.034 0.000 0.745 121 E HN 0.445 nan 8.360 nan 0.000 0.458 122 V N 1.364 121.297 119.914 0.032 0.000 2.323 122 V HA -0.201 3.919 4.120 -0.001 0.000 0.244 122 V C 2.256 178.364 176.094 0.023 0.000 1.041 122 V CA 1.341 63.659 62.300 0.029 0.000 1.025 122 V CB -0.406 31.428 31.823 0.018 0.000 0.656 122 V HN 0.192 nan 8.190 nan 0.000 0.451 123 Q N 0.197 120.007 119.800 0.017 0.000 2.234 123 Q HA -0.189 4.151 4.340 -0.001 0.000 0.206 123 Q C 2.145 178.158 176.000 0.022 0.000 0.980 123 Q CA 1.285 57.097 55.803 0.015 0.000 0.869 123 Q CB -0.677 28.067 28.738 0.010 0.000 0.912 123 Q HN 0.666 nan 8.270 nan 0.000 0.436 124 N N 0.878 119.594 118.700 0.027 0.000 2.109 124 N HA -0.065 4.675 4.740 -0.001 0.000 0.188 124 N C 1.868 177.407 175.510 0.048 0.000 1.034 124 N CA 0.707 53.776 53.050 0.032 0.000 0.846 124 N CB -0.094 38.411 38.487 0.031 0.000 1.010 124 N HN 0.214 nan 8.380 nan 0.000 0.425 125 I N 1.412 122.018 120.570 0.060 0.000 2.118 125 I HA -0.315 3.854 4.170 -0.001 0.000 0.241 125 I C 2.343 178.519 176.117 0.099 0.000 1.070 125 I CA 1.337 62.691 61.300 0.089 0.000 1.327 125 I CB -0.290 37.760 38.000 0.083 0.000 1.034 125 I HN 0.154 nan 8.210 nan 0.000 0.405 126 K N 0.197 120.631 120.400 0.058 0.000 2.074 126 K HA -0.288 4.031 4.320 -0.001 0.000 0.209 126 K C 2.200 178.849 176.600 0.082 0.000 1.048 126 K CA 1.746 58.065 56.287 0.052 0.000 0.926 126 K CB -0.278 32.232 32.500 0.017 0.000 0.713 126 K HN 0.416 nan 8.250 nan 0.000 0.444 127 Q N 0.817 120.651 119.800 0.055 0.000 2.046 127 Q HA -0.148 4.192 4.340 -0.001 0.000 0.200 127 Q C 2.122 178.144 176.000 0.036 0.000 0.975 127 Q CA 1.468 57.295 55.803 0.041 0.000 0.836 127 Q CB 0.106 28.857 28.738 0.023 0.000 0.896 127 Q HN 0.112 nan 8.270 nan 0.000 0.428 128 V N 0.363 120.296 119.914 0.032 0.000 2.255 128 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 128 V C 2.066 178.118 176.094 -0.070 0.000 1.051 128 V CA 2.205 64.490 62.300 -0.024 0.000 1.018 128 V CB -0.995 30.821 31.823 -0.012 0.000 0.641 128 V HN 0.469 nan 8.190 nan 0.000 0.445 129 Y N -0.176 120.072 120.300 -0.087 0.000 2.181 129 Y HA -0.335 4.214 4.550 -0.001 0.000 0.284 129 Y C 2.487 178.370 175.900 -0.029 0.000 1.179 129 Y CA 2.225 60.301 58.100 -0.041 0.000 1.179 129 Y CB -0.166 38.351 38.460 0.096 0.000 0.973 129 Y HN 0.182 nan 8.280 nan 0.000 0.519 130 M N -0.958 118.725 119.600 0.139 0.000 2.134 130 M HA -0.225 4.254 4.480 -0.001 0.000 0.262 130 M C 2.200 178.492 176.300 -0.014 0.000 1.076 130 M CA 1.661 57.012 55.300 0.085 0.000 1.143 130 M CB -0.437 32.212 32.600 0.081 0.000 1.346 130 M HN 0.224 nan 8.290 nan 0.000 0.421 131 Q N 0.204 119.979 119.800 -0.042 0.000 2.045 131 Q HA -0.208 4.132 4.340 -0.001 0.000 0.206 131 Q C 1.980 177.908 176.000 -0.120 0.000 0.991 131 Q CA 1.385 57.149 55.803 -0.066 0.000 0.851 131 Q CB -0.194 28.506 28.738 -0.062 0.000 0.911 131 Q HN 0.451 nan 8.270 nan 0.000 0.418 132 E N -0.159 119.888 120.200 -0.255 0.000 2.033 132 E HA -0.099 4.250 4.350 -0.001 0.000 0.189 132 E C 1.885 178.321 176.600 -0.273 0.000 0.979 132 E CA 1.204 57.387 56.400 -0.362 0.000 0.802 132 E CB -0.190 29.103 29.700 -0.679 0.000 0.763 132 E HN 0.459 nan 8.360 nan 0.000 0.449 133 Y N 0.698 120.894 120.300 -0.174 0.000 2.490 133 Y HA 0.169 4.719 4.550 -0.001 0.000 0.285 133 Y C 0.103 175.931 175.900 -0.120 0.000 1.117 133 Y CA -0.040 57.931 58.100 -0.215 0.000 1.262 133 Y CB -0.156 38.005 38.460 -0.498 0.000 1.043 133 Y HN 0.016 nan 8.280 nan 0.000 0.553 134 E N -0.390 119.832 120.200 0.037 0.000 2.313 134 E HA -0.002 4.348 4.350 -0.001 0.000 0.190 134 E C -0.232 176.423 176.600 0.092 0.000 1.406 134 E CA 0.327 56.759 56.400 0.054 0.000 0.668 134 E CB -1.449 28.274 29.700 0.039 0.000 1.135 134 E HN 0.421 nan 8.360 nan 0.000 0.375 135 A N 1.354 124.266 122.820 0.154 0.000 2.588 135 A HA 0.691 5.011 4.320 -0.001 0.000 0.309 135 A C -1.400 176.338 177.584 0.256 0.000 1.173 135 A CA -0.663 51.495 52.037 0.202 0.000 0.631 135 A CB 1.666 20.823 19.000 0.263 0.000 1.364 135 A HN 0.161 nan 8.150 nan 0.000 0.526 136 N N 0.268 119.098 118.700 0.216 0.000 2.491 136 N HA 0.293 5.032 4.740 -0.001 0.000 0.274 136 N C 0.322 175.826 175.510 -0.009 0.000 1.023 136 N CA -0.461 52.659 53.050 0.117 0.000 0.902 136 N CB 1.707 40.226 38.487 0.053 0.000 1.267 136 N HN 0.613 nan 8.380 nan 0.000 0.503 137 L N 4.363 125.470 121.223 -0.193 0.000 2.021 137 L HA -0.169 4.170 4.340 -0.001 0.000 0.215 137 L C 2.217 178.934 176.870 -0.254 0.000 1.074 137 L CA 2.072 56.603 54.840 -0.514 0.000 0.760 137 L CB -0.457 41.298 42.059 -0.506 0.000 0.889 137 L HN 0.740 nan 8.230 nan 0.000 0.433 138 E N -0.781 119.332 120.200 -0.146 0.000 2.033 138 E HA -0.279 4.070 4.350 -0.001 0.000 0.199 138 E C 1.796 178.344 176.600 -0.088 0.000 1.011 138 E CA 1.863 58.200 56.400 -0.106 0.000 0.815 138 E CB -0.184 29.475 29.700 -0.069 0.000 0.755 138 E HN 0.607 nan 8.360 nan 0.000 0.451 139 D N 0.581 120.947 120.400 -0.057 0.000 2.087 139 D HA -0.178 4.462 4.640 -0.001 0.000 0.192 139 D C 1.861 178.138 176.300 -0.038 0.000 0.993 139 D CA 1.063 55.043 54.000 -0.034 0.000 0.828 139 D CB -0.252 40.544 40.800 -0.006 0.000 0.968 139 D HN 0.144 nan 8.370 nan 0.000 0.448 140 K N 0.563 120.940 120.400 -0.037 0.000 2.362 140 K HA -0.081 4.238 4.320 -0.001 0.000 0.202 140 K C 2.221 178.783 176.600 -0.064 0.000 1.045 140 K CA 0.358 56.629 56.287 -0.027 0.000 0.936 140 K CB -0.097 32.406 32.500 0.005 0.000 0.747 140 K HN 0.364 nan 8.250 nan 0.000 0.467 141 I N 0.807 121.316 120.570 -0.101 0.000 2.429 141 I HA -0.169 4.001 4.170 -0.001 0.000 0.247 141 I C 2.200 178.264 176.117 -0.089 0.000 1.099 141 I CA 1.225 62.460 61.300 -0.109 0.000 1.422 141 I CB -0.440 37.472 38.000 -0.148 0.000 1.112 141 I HN 0.158 nan 8.210 nan 0.000 0.430 142 T N -1.486 113.019 114.554 -0.081 0.000 3.098 142 T HA -0.029 4.321 4.350 -0.001 0.000 0.266 142 T C 1.668 176.346 174.700 -0.038 0.000 1.145 142 T CA 0.973 63.033 62.100 -0.066 0.000 1.092 142 T CB -0.528 68.305 68.868 -0.059 0.000 0.908 142 T HN 0.412 nan 8.240 nan 0.000 0.526 143 G N 0.824 109.606 108.800 -0.030 0.000 2.539 143 G HA2 0.054 4.013 3.960 -0.001 0.000 0.215 143 G HA3 0.054 4.013 3.960 -0.001 0.000 0.215 143 G C 1.486 176.384 174.900 -0.003 0.000 1.141 143 G CA -0.067 45.025 45.100 -0.013 0.000 0.806 143 G HN 0.479 nan 8.290 nan 0.000 0.533 144 E N 0.512 120.711 120.200 -0.003 0.000 2.498 144 E HA 0.095 4.445 4.350 -0.001 0.000 0.203 144 E C 0.715 177.343 176.600 0.046 0.000 1.013 144 E CA 0.242 56.653 56.400 0.019 0.000 0.927 144 E CB 0.707 30.418 29.700 0.019 0.000 1.012 144 E HN 0.479 nan 8.360 nan 0.000 0.482 145 T N -0.970 113.599 114.554 0.025 0.000 2.924 145 T HA 0.697 5.047 4.350 -0.001 0.000 0.291 145 T C -0.002 174.725 174.700 0.046 0.000 1.045 145 T CA -0.826 61.308 62.100 0.057 0.000 1.015 145 T CB 2.301 71.118 68.868 -0.084 0.000 1.103 145 T HN -0.026 nan 8.240 nan 0.000 0.496 146 S N -0.320 115.445 115.700 0.108 0.000 2.565 146 S HA 0.837 5.306 4.470 -0.001 0.000 0.269 146 S C 0.305 174.967 174.600 0.104 0.000 1.153 146 S CA -0.104 58.137 58.200 0.068 0.000 0.835 146 S CB 1.047 64.282 63.200 0.058 0.000 1.122 146 S HN 2.548 nan 8.310 nan 0.000 0.462 147 G N 1.646 110.463 108.800 0.028 0.000 2.693 147 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.226 147 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.226 147 G C 0.094 174.989 174.900 -0.009 0.000 1.354 147 G CA 0.558 45.659 45.100 0.002 0.000 0.873 147 G HN 1.229 nan 8.290 nan 0.000 0.562 148 H N -0.797 118.325 119.070 0.087 0.000 2.426 148 H HA -0.025 4.530 4.556 -0.001 0.000 0.298 148 H C 2.159 177.567 175.328 0.133 0.000 1.107 148 H CA 2.451 58.542 56.048 0.071 0.000 1.298 148 H CB -0.134 29.665 29.762 0.063 0.000 1.377 148 H HN 0.491 nan 8.280 nan 0.000 0.519 149 F N 1.801 121.829 119.950 0.130 0.000 2.069 149 F HA -0.274 4.252 4.527 -0.001 0.000 0.298 149 F C 2.563 178.386 175.800 0.039 0.000 1.113 149 F CA 2.080 60.127 58.000 0.078 0.000 1.214 149 F CB -0.675 38.360 39.000 0.059 0.000 0.978 149 F HN 0.182 nan 8.300 nan 0.000 0.474 150 Q N -0.086 119.643 119.800 -0.119 0.000 2.061 150 Q HA -0.262 4.078 4.340 -0.001 0.000 0.204 150 Q C 2.323 178.218 176.000 -0.175 0.000 0.984 150 Q CA 1.750 57.401 55.803 -0.254 0.000 0.846 150 Q CB -0.166 28.497 28.738 -0.125 0.000 0.902 150 Q HN 0.214 nan 8.270 nan 0.000 0.421 151 R N 0.461 120.909 120.500 -0.086 0.000 2.096 151 R HA -0.168 4.171 4.340 -0.001 0.000 0.240 151 R C 2.217 178.486 176.300 -0.051 0.000 1.139 151 R CA 1.347 57.409 56.100 -0.063 0.000 0.952 151 R CB -1.071 29.203 30.300 -0.043 0.000 0.854 151 R HN 0.341 nan 8.270 nan 0.000 0.436 152 L N 0.238 121.450 121.223 -0.018 0.000 2.046 152 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 152 L C 1.907 178.736 176.870 -0.068 0.000 1.077 152 L CA 1.631 56.471 54.840 0.001 0.000 0.747 152 L CB -0.527 41.583 42.059 0.085 0.000 0.896 152 L HN 0.213 nan 8.230 nan 0.000 0.432 153 L N -1.540 119.572 121.223 -0.184 0.000 2.042 153 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 153 L C 2.349 179.130 176.870 -0.149 0.000 1.076 153 L CA 1.271 55.972 54.840 -0.233 0.000 0.749 153 L CB -0.345 41.446 42.059 -0.447 0.000 0.893 153 L HN 0.172 nan 8.230 nan 0.000 0.432 154 V N -1.334 118.500 119.914 -0.133 0.000 2.453 154 V HA -0.209 3.910 4.120 -0.001 0.000 0.247 154 V C 2.375 178.432 176.094 -0.061 0.000 1.048 154 V CA 1.180 63.424 62.300 -0.094 0.000 1.049 154 V CB -0.150 31.622 31.823 -0.086 0.000 0.672 154 V HN 0.191 nan 8.190 nan 0.000 0.457 155 V N 0.120 120.005 119.914 -0.047 0.000 2.287 155 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 155 V C 2.362 178.444 176.094 -0.021 0.000 1.053 155 V CA 2.124 64.409 62.300 -0.025 0.000 1.027 155 V CB -0.597 31.222 31.823 -0.006 0.000 0.646 155 V HN 0.440 nan 8.190 nan 0.000 0.447 156 L N -0.913 120.294 121.223 -0.026 0.000 2.012 156 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 156 L C 2.467 179.322 176.870 -0.025 0.000 1.073 156 L CA 1.539 56.366 54.840 -0.021 0.000 0.748 156 L CB -0.619 41.425 42.059 -0.025 0.000 0.891 156 L HN 0.289 nan 8.230 nan 0.000 0.431 157 L N -0.234 120.965 121.223 -0.041 0.000 2.197 157 L HA -0.270 4.070 4.340 -0.001 0.000 0.215 157 L C 2.763 179.616 176.870 -0.028 0.000 1.095 157 L CA 1.069 55.884 54.840 -0.041 0.000 0.764 157 L CB -0.371 41.651 42.059 -0.062 0.000 0.897 157 L HN 0.463 nan 8.230 nan 0.000 0.436 158 Q N -0.409 119.376 119.800 -0.024 0.000 2.364 158 Q HA -0.055 4.284 4.340 -0.001 0.000 0.207 158 Q C 1.431 177.425 176.000 -0.010 0.000 0.970 158 Q CA 0.867 56.660 55.803 -0.017 0.000 0.888 158 Q CB -0.333 28.395 28.738 -0.016 0.000 0.951 158 Q HN 0.488 nan 8.270 nan 0.000 0.469 159 A N 1.511 124.327 122.820 -0.007 0.000 2.783 159 A HA -0.204 4.115 4.320 -0.001 0.000 0.292 159 A C 0.423 178.006 177.584 -0.002 0.000 1.495 159 A CA 0.922 52.958 52.037 -0.002 0.000 0.787 159 A CB -2.055 16.945 19.000 0.001 0.000 1.017 159 A HN 0.436 nan 8.150 nan 0.000 0.516 160 N N -0.606 118.093 118.700 -0.003 0.000 2.338 160 N HA 0.064 4.804 4.740 -0.001 0.000 0.251 160 N C 0.422 175.931 175.510 -0.003 0.000 1.199 160 N CA -0.107 52.941 53.050 -0.003 0.000 0.879 160 N CB 0.378 38.861 38.487 -0.005 0.000 1.159 160 N HN 0.769 nan 8.380 nan 0.000 0.514 161 R N 1.387 121.887 120.500 -0.000 0.000 2.697 161 R HA -0.041 4.298 4.340 -0.001 0.000 0.265 161 R C -0.615 175.682 176.300 -0.004 0.000 1.009 161 R CA 0.189 56.290 56.100 0.002 0.000 1.099 161 R CB 0.436 30.739 30.300 0.005 0.000 0.965 161 R HN 0.036 nan 8.270 nan 0.000 0.428 162 D N 6.179 126.574 120.400 -0.010 0.000 2.425 162 D HA 0.077 4.717 4.640 -0.001 0.000 0.247 162 D C -1.906 174.385 176.300 -0.015 0.000 1.147 162 D CA -0.796 53.191 54.000 -0.021 0.000 0.879 162 D CB 0.788 41.562 40.800 -0.043 0.000 1.179 162 D HN 0.445 nan 8.370 nan 0.000 0.456 163 P HA 0.019 nan 4.420 nan 0.000 0.273 163 P C -0.250 177.045 177.300 -0.009 0.000 1.250 163 P CA -0.322 62.773 63.100 -0.008 0.000 0.793 163 P CB 1.113 32.809 31.700 -0.007 0.000 1.011 164 D N -0.487 119.912 120.400 -0.002 0.000 2.341 164 D HA 0.433 5.073 4.640 -0.001 0.000 0.245 164 D C 0.742 177.042 176.300 0.000 0.000 1.106 164 D CA 0.587 54.589 54.000 0.002 0.000 0.905 164 D CB 1.239 42.042 40.800 0.005 0.000 1.202 164 D HN 0.576 nan 8.370 nan 0.000 0.426 165 G N 0.339 109.141 108.800 0.004 0.000 2.570 165 G HA2 0.203 4.163 3.960 -0.001 0.000 0.310 165 G HA3 0.203 4.163 3.960 -0.001 0.000 0.310 165 G C -0.560 174.346 174.900 0.009 0.000 1.266 165 G CA -0.770 44.331 45.100 0.002 0.000 0.825 165 G HN 0.411 nan 8.290 nan 0.000 0.483 166 R N -0.873 119.631 120.500 0.006 0.000 2.971 166 R HA 0.232 4.571 4.340 -0.001 0.000 0.278 166 R C -0.518 175.797 176.300 0.025 0.000 1.022 166 R CA 0.147 56.254 56.100 0.012 0.000 1.187 166 R CB 0.053 30.357 30.300 0.007 0.000 1.126 166 R HN 0.213 nan 8.270 nan 0.000 0.510 167 V N 2.623 122.555 119.914 0.030 0.000 2.350 167 V HA 0.064 4.184 4.120 -0.001 0.000 0.276 167 V C 0.110 176.235 176.094 0.052 0.000 1.028 167 V CA -0.342 61.988 62.300 0.051 0.000 0.860 167 V CB 1.296 33.141 31.823 0.037 0.000 0.990 167 V HN 0.665 nan 8.190 nan 0.000 0.453 168 D N 4.060 124.508 120.400 0.080 0.000 2.564 168 D HA 0.155 4.794 4.640 -0.001 0.000 0.226 168 D C 1.260 177.613 176.300 0.089 0.000 1.149 168 D CA -0.152 53.889 54.000 0.068 0.000 0.994 168 D CB 0.606 41.436 40.800 0.050 0.000 1.029 168 D HN 0.671 nan 8.370 nan 0.000 0.517 169 E N 1.202 121.436 120.200 0.058 0.000 2.136 169 E HA -0.299 4.050 4.350 -0.001 0.000 0.202 169 E C 1.875 178.507 176.600 0.053 0.000 1.019 169 E CA 1.562 57.989 56.400 0.046 0.000 0.819 169 E CB 0.044 29.760 29.700 0.028 0.000 0.739 169 E HN 0.517 nan 8.360 nan 0.000 0.458 170 A N 1.407 124.258 122.820 0.051 0.000 1.873 170 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 170 A C 2.237 179.865 177.584 0.074 0.000 1.193 170 A CA 1.574 53.642 52.037 0.051 0.000 0.629 170 A CB -0.728 18.296 19.000 0.040 0.000 0.826 170 A HN 0.240 nan 8.150 nan 0.000 0.447 171 L N 0.010 121.294 121.223 0.101 0.000 2.083 171 L HA -0.108 4.231 4.340 -0.001 0.000 0.209 171 L C 2.363 179.359 176.870 0.211 0.000 1.083 171 L CA 1.795 56.725 54.840 0.150 0.000 0.752 171 L CB -0.402 41.739 42.059 0.138 0.000 0.899 171 L HN 0.175 nan 8.230 nan 0.000 0.433 172 V N -0.377 119.648 119.914 0.185 0.000 2.407 172 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 172 V C 2.570 178.685 176.094 0.034 0.000 1.055 172 V CA 1.718 64.036 62.300 0.030 0.000 1.049 172 V CB -0.707 31.091 31.823 -0.042 0.000 0.662 172 V HN 0.560 nan 8.190 nan 0.000 0.455 173 E N 0.998 121.229 120.200 0.050 0.000 2.046 173 E HA -0.190 4.160 4.350 -0.001 0.000 0.190 173 E C 2.080 178.720 176.600 0.067 0.000 0.982 173 E CA 1.520 57.946 56.400 0.043 0.000 0.800 173 E CB -0.273 29.448 29.700 0.034 0.000 0.756 173 E HN 0.569 nan 8.360 nan 0.000 0.449 174 K N 0.513 120.962 120.400 0.081 0.000 2.001 174 K HA -0.174 4.146 4.320 -0.001 0.000 0.214 174 K C 2.022 178.693 176.600 0.119 0.000 1.050 174 K CA 1.717 58.059 56.287 0.092 0.000 0.934 174 K CB -0.341 32.214 32.500 0.092 0.000 0.718 174 K HN 0.212 nan 8.250 nan 0.000 0.443 175 D N 0.697 121.184 120.400 0.146 0.000 2.104 175 D HA -0.176 4.464 4.640 -0.001 0.000 0.194 175 D C 1.980 178.393 176.300 0.187 0.000 0.994 175 D CA 1.501 55.608 54.000 0.179 0.000 0.830 175 D CB -0.388 40.539 40.800 0.212 0.000 0.959 175 D HN 0.251 nan 8.370 nan 0.000 0.452 176 A N 1.533 124.446 122.820 0.155 0.000 1.859 176 A HA -0.282 4.038 4.320 -0.001 0.000 0.218 176 A C 2.171 179.882 177.584 0.213 0.000 1.209 176 A CA 1.907 54.060 52.037 0.193 0.000 0.639 176 A CB -0.714 18.351 19.000 0.108 0.000 0.835 176 A HN 0.113 nan 8.150 nan 0.000 0.450 177 Q N -0.395 119.494 119.800 0.148 0.000 1.985 177 Q HA -0.166 4.174 4.340 -0.001 0.000 0.207 177 Q C 2.390 178.499 176.000 0.180 0.000 0.996 177 Q CA 1.762 57.664 55.803 0.166 0.000 0.851 177 Q CB -1.324 27.480 28.738 0.110 0.000 0.921 177 Q HN 0.451 nan 8.270 nan 0.000 0.418 178 V N 1.470 121.474 119.914 0.149 0.000 2.250 178 V HA -0.319 3.800 4.120 -0.001 0.000 0.253 178 V C 2.568 178.758 176.094 0.160 0.000 1.065 178 V CA 2.029 64.411 62.300 0.137 0.000 1.039 178 V CB -0.839 31.074 31.823 0.149 0.000 0.647 178 V HN 0.281 nan 8.190 nan 0.000 0.446 179 L N -1.564 119.799 121.223 0.234 0.000 1.955 179 L HA -0.220 4.119 4.340 -0.001 0.000 0.213 179 L C 2.391 179.343 176.870 0.137 0.000 1.072 179 L CA 2.175 57.169 54.840 0.257 0.000 0.755 179 L CB -0.749 41.542 42.059 0.386 0.000 0.888 179 L HN 0.378 nan 8.230 nan 0.000 0.432 180 F N 1.191 121.191 119.950 0.083 0.000 2.048 180 F HA -0.372 4.154 4.527 -0.001 0.000 0.296 180 F C 2.610 178.298 175.800 -0.186 0.000 1.109 180 F CA 2.045 59.986 58.000 -0.098 0.000 1.214 180 F CB -0.568 38.295 39.000 -0.230 0.000 0.963 180 F HN -0.076 nan 8.300 nan 0.000 0.491 181 R N 0.338 120.657 120.500 -0.301 0.000 2.096 181 R HA -0.120 4.219 4.340 -0.001 0.000 0.240 181 R C 2.459 178.539 176.300 -0.367 0.000 1.139 181 R CA 1.862 57.716 56.100 -0.410 0.000 0.952 181 R CB -1.339 28.844 30.300 -0.194 0.000 0.854 181 R HN 0.409 nan 8.270 nan 0.000 0.436 182 A N -0.320 122.330 122.820 -0.282 0.000 2.119 182 A HA 0.073 4.393 4.320 -0.001 0.000 0.217 182 A C 1.944 179.051 177.584 -0.795 0.000 1.153 182 A CA 1.267 53.121 52.037 -0.304 0.000 0.692 182 A CB -0.508 18.500 19.000 0.013 0.000 0.799 182 A HN 0.425 nan 8.150 nan 0.000 0.458 183 G N -1.355 106.820 108.800 -1.042 0.000 3.141 183 G HA2 0.239 4.198 3.960 -0.001 0.000 0.218 183 G HA3 0.239 4.198 3.960 -0.001 0.000 0.218 183 G C 0.953 175.477 174.900 -0.627 0.000 1.170 183 G CA 0.707 44.906 45.100 -1.503 0.000 0.769 183 G HN 0.413 nan 8.290 nan 0.000 0.546 184 E N -0.255 119.646 120.200 -0.498 0.000 2.485 184 E HA 0.227 4.577 4.350 -0.001 0.000 0.213 184 E C 1.692 178.145 176.600 -0.246 0.000 0.923 184 E CA -0.065 56.147 56.400 -0.313 0.000 1.054 184 E CB 0.036 29.456 29.700 -0.466 0.000 1.077 184 E HN 0.288 nan 8.360 nan 0.000 0.509 185 L N 0.841 121.894 121.223 -0.284 0.000 2.737 185 L HA 0.242 4.581 4.340 -0.001 0.000 0.236 185 L C -0.186 176.611 176.870 -0.123 0.000 1.219 185 L CA -0.157 54.581 54.840 -0.169 0.000 1.021 185 L CB -0.197 41.779 42.059 -0.138 0.000 1.291 185 L HN -0.065 nan 8.230 nan 0.000 0.470 186 K N -1.137 119.173 120.400 -0.149 0.000 3.035 186 K HA -0.235 4.085 4.320 -0.001 0.000 0.262 186 K C -0.395 176.269 176.600 0.107 0.000 1.024 186 K CA 0.600 56.876 56.287 -0.019 0.000 0.748 186 K CB -2.313 30.207 32.500 0.034 0.000 1.247 186 K HN 0.492 nan 8.250 nan 0.000 0.482 187 W N -2.472 118.809 121.300 -0.032 0.000 5.963 187 W HA -0.246 4.413 4.660 -0.001 0.000 0.400 187 W C 1.232 177.827 176.519 0.126 0.000 1.530 187 W CA 0.537 57.855 57.345 -0.044 0.000 1.004 187 W CB -1.613 27.713 29.460 -0.223 0.000 2.706 187 W HN 0.464 nan 8.180 nan 0.000 1.495 188 G N -1.875 107.058 108.800 0.221 0.000 2.801 188 G HA2 0.193 4.153 3.960 -0.001 0.000 0.213 188 G HA3 0.193 4.153 3.960 -0.001 0.000 0.213 188 G C 0.143 175.093 174.900 0.083 0.000 1.052 188 G CA 0.321 45.507 45.100 0.144 0.000 0.868 188 G HN 0.092 nan 8.290 nan 0.000 0.589 189 T N 1.776 116.383 114.554 0.089 0.000 2.749 189 T HA 0.419 4.769 4.350 -0.001 0.000 0.287 189 T C -0.444 174.296 174.700 0.066 0.000 0.970 189 T CA 0.200 62.327 62.100 0.046 0.000 0.980 189 T CB 1.410 70.283 68.868 0.008 0.000 0.924 189 T HN 0.285 nan 8.240 nan 0.000 0.456 190 D N 2.676 123.085 120.400 0.014 0.000 2.990 190 D HA -0.136 4.504 4.640 -0.001 0.000 0.245 190 D C 0.692 176.920 176.300 -0.121 0.000 1.120 190 D CA 0.523 54.515 54.000 -0.014 0.000 0.838 190 D CB -0.628 40.187 40.800 0.024 0.000 1.000 190 D HN 0.652 nan 8.370 nan 0.000 0.420 191 E N 0.701 120.704 120.200 -0.328 0.000 2.072 191 E HA -0.120 4.229 4.350 -0.001 0.000 0.190 191 E C 1.767 177.889 176.600 -0.796 0.000 0.982 191 E CA 1.276 57.092 56.400 -0.973 0.000 0.803 191 E CB -0.105 29.044 29.700 -0.919 0.000 0.755 191 E HN 0.708 nan 8.360 nan 0.000 0.453 192 E N 0.159 120.206 120.200 -0.255 0.000 2.164 192 E HA -0.330 4.019 4.350 -0.001 0.000 0.206 192 E C 1.940 178.459 176.600 -0.135 0.000 1.032 192 E CA 2.289 58.618 56.400 -0.119 0.000 0.832 192 E CB -0.142 29.546 29.700 -0.020 0.000 0.742 192 E HN 0.436 nan 8.360 nan 0.000 0.460 193 T N -1.259 113.227 114.554 -0.114 0.000 2.857 193 T HA -0.139 4.211 4.350 -0.001 0.000 0.266 193 T C 1.715 176.481 174.700 0.111 0.000 1.048 193 T CA 1.069 63.175 62.100 0.009 0.000 1.139 193 T CB -0.619 68.286 68.868 0.062 0.000 0.874 193 T HN 0.379 nan 8.240 nan 0.000 0.455 194 F N 0.899 120.952 119.950 0.172 0.000 2.558 194 F HA 0.450 4.977 4.527 -0.001 0.000 0.298 194 F C 1.820 177.724 175.800 0.173 0.000 1.119 194 F CA -0.873 57.268 58.000 0.235 0.000 1.451 194 F CB -0.868 38.393 39.000 0.435 0.000 1.091 194 F HN 0.116 nan 8.300 nan 0.000 0.563 195 I N 0.650 121.265 120.570 0.075 0.000 2.286 195 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 195 I C 2.235 178.424 176.117 0.120 0.000 1.104 195 I CA 1.555 62.932 61.300 0.128 0.000 1.397 195 I CB -0.783 37.195 38.000 -0.035 0.000 1.072 195 I HN 0.196 nan 8.210 nan 0.000 0.417 196 T N 1.565 116.166 114.554 0.079 0.000 2.708 196 T HA -0.137 4.212 4.350 -0.001 0.000 0.266 196 T C 1.899 176.664 174.700 0.109 0.000 1.037 196 T CA 1.485 63.629 62.100 0.074 0.000 1.146 196 T CB -0.270 68.631 68.868 0.055 0.000 0.865 196 T HN 0.220 nan 8.240 nan 0.000 0.435 197 I N 0.765 121.433 120.570 0.162 0.000 2.113 197 I HA -0.118 4.051 4.170 -0.001 0.000 0.238 197 I C 2.284 178.513 176.117 0.186 0.000 1.070 197 I CA 1.353 62.764 61.300 0.186 0.000 1.332 197 I CB -0.502 37.645 38.000 0.244 0.000 1.044 197 I HN 0.154 nan 8.210 nan 0.000 0.402 198 L N 0.527 121.882 121.223 0.221 0.000 2.275 198 L HA -0.071 4.268 4.340 -0.001 0.000 0.215 198 L C 2.492 179.438 176.870 0.127 0.000 1.119 198 L CA 1.179 56.130 54.840 0.186 0.000 0.790 198 L CB -0.845 41.321 42.059 0.178 0.000 0.919 198 L HN 0.351 nan 8.230 nan 0.000 0.443 199 G N -0.837 108.032 108.800 0.115 0.000 2.459 199 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.213 199 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.213 199 G C 1.622 176.552 174.900 0.050 0.000 1.155 199 G CA 1.032 46.175 45.100 0.072 0.000 0.811 199 G HN 0.414 nan 8.290 nan 0.000 0.534 200 T N -2.278 112.308 114.554 0.054 0.000 2.999 200 T HA 0.301 4.650 4.350 -0.001 0.000 0.247 200 T C 1.171 175.886 174.700 0.025 0.000 1.012 200 T CA -0.507 61.611 62.100 0.031 0.000 1.048 200 T CB 0.332 69.213 68.868 0.021 0.000 1.020 200 T HN -0.066 nan 8.240 nan 0.000 0.478 201 R N 3.562 124.090 120.500 0.047 0.000 2.758 201 R HA 0.186 4.526 4.340 -0.001 0.000 0.263 201 R C 1.050 177.372 176.300 0.037 0.000 1.010 201 R CA 0.442 56.567 56.100 0.042 0.000 1.114 201 R CB 0.067 30.482 30.300 0.192 0.000 0.985 201 R HN 0.709 nan 8.270 nan 0.000 0.439 202 S N 0.058 115.769 115.700 0.020 0.000 2.587 202 S HA 0.007 4.477 4.470 -0.001 0.000 0.260 202 S C 1.554 176.166 174.600 0.019 0.000 1.353 202 S CA -0.664 57.548 58.200 0.020 0.000 0.995 202 S CB 0.647 63.857 63.200 0.017 0.000 0.912 202 S HN 0.313 nan 8.310 nan 0.000 0.568 203 V N 1.915 121.822 119.914 -0.012 0.000 2.323 203 V HA -0.146 3.973 4.120 -0.001 0.000 0.244 203 V C 3.007 179.048 176.094 -0.088 0.000 1.041 203 V CA 2.064 64.329 62.300 -0.059 0.000 1.025 203 V CB -1.672 30.129 31.823 -0.038 0.000 0.656 203 V HN 1.077 nan 8.190 nan 0.000 0.451 204 S N 0.166 115.845 115.700 -0.036 0.000 2.387 204 S HA -0.356 4.114 4.470 -0.001 0.000 0.230 204 S C 1.944 176.518 174.600 -0.044 0.000 1.035 204 S CA 2.175 60.353 58.200 -0.036 0.000 1.014 204 S CB -0.743 62.456 63.200 -0.001 0.000 0.836 204 S HN 0.780 nan 8.310 nan 0.000 0.466 205 H N 1.477 120.485 119.070 -0.104 0.000 2.363 205 H HA 0.226 4.782 4.556 -0.001 0.000 0.301 205 H C 1.871 177.097 175.328 -0.170 0.000 1.074 205 H CA 1.667 57.656 56.048 -0.099 0.000 1.354 205 H CB -0.364 29.361 29.762 -0.062 0.000 1.397 205 H HN 0.343 nan 8.280 nan 0.000 0.516 206 L N -0.254 120.802 121.223 -0.278 0.000 2.072 206 L HA -0.112 4.227 4.340 -0.001 0.000 0.205 206 L C 2.649 178.901 176.870 -1.030 0.000 1.079 206 L CA 0.766 55.249 54.840 -0.597 0.000 0.752 206 L CB -0.294 41.446 42.059 -0.531 0.000 0.906 206 L HN 0.245 nan 8.230 nan 0.000 0.436 207 R N 0.128 120.204 120.500 -0.708 0.000 2.119 207 R HA -0.225 4.114 4.340 -0.001 0.000 0.246 207 R C 2.278 178.390 176.300 -0.314 0.000 1.146 207 R CA 1.522 57.317 56.100 -0.508 0.000 0.962 207 R CB -0.657 29.513 30.300 -0.216 0.000 0.863 207 R HN 0.365 nan 8.270 nan 0.000 0.442 208 R N 0.291 120.622 120.500 -0.282 0.000 2.073 208 R HA -0.040 4.299 4.340 -0.001 0.000 0.229 208 R C 2.309 178.518 176.300 -0.152 0.000 1.120 208 R CA 0.883 56.875 56.100 -0.181 0.000 0.967 208 R CB -0.071 30.116 30.300 -0.188 0.000 0.862 208 R HN -0.013 nan 8.270 nan 0.000 0.436 209 V N 0.792 120.558 119.914 -0.247 0.000 2.407 209 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 209 V C 1.986 178.193 176.094 0.187 0.000 1.055 209 V CA 1.466 63.728 62.300 -0.063 0.000 1.049 209 V CB -0.552 31.233 31.823 -0.063 0.000 0.662 209 V HN 0.225 nan 8.190 nan 0.000 0.455 210 F N 0.729 120.635 119.950 -0.074 0.000 2.095 210 F HA -0.157 4.369 4.527 -0.001 0.000 0.298 210 F C 2.411 178.203 175.800 -0.013 0.000 1.104 210 F CA 1.359 59.312 58.000 -0.078 0.000 1.232 210 F CB -1.314 37.636 39.000 -0.083 0.000 0.987 210 F HN 0.270 nan 8.300 nan 0.000 0.475 211 D N -0.058 120.453 120.400 0.184 0.000 2.144 211 D HA -0.164 4.476 4.640 -0.001 0.000 0.199 211 D C 2.231 178.567 176.300 0.060 0.000 0.984 211 D CA 1.227 55.283 54.000 0.094 0.000 0.834 211 D CB -0.259 40.567 40.800 0.044 0.000 0.955 211 D HN 0.247 nan 8.370 nan 0.000 0.465 212 K N -0.394 120.039 120.400 0.055 0.000 2.076 212 K HA -0.147 4.172 4.320 -0.001 0.000 0.204 212 K C 2.168 178.769 176.600 0.001 0.000 1.051 212 K CA 0.438 56.733 56.287 0.014 0.000 0.949 212 K CB -0.298 32.204 32.500 0.005 0.000 0.726 212 K HN 0.035 nan 8.250 nan 0.000 0.443 213 Y N 0.888 121.129 120.300 -0.098 0.000 2.384 213 Y HA -0.214 4.335 4.550 -0.001 0.000 0.289 213 Y C 1.863 177.568 175.900 -0.325 0.000 1.152 213 Y CA 1.743 59.722 58.100 -0.200 0.000 1.258 213 Y CB -0.177 38.229 38.460 -0.091 0.000 0.979 213 Y HN 0.197 nan 8.280 nan 0.000 0.549 214 M N -0.555 119.078 119.600 0.055 0.000 2.319 214 M HA -0.063 4.416 4.480 -0.001 0.000 0.265 214 M C 1.573 177.768 176.300 -0.175 0.000 1.068 214 M CA 2.080 57.350 55.300 -0.050 0.000 1.118 214 M CB -0.592 32.031 32.600 0.038 0.000 1.395 214 M HN 0.081 nan 8.290 nan 0.000 0.435 215 T N 0.111 114.565 114.554 -0.166 0.000 3.035 215 T HA 0.185 4.534 4.350 -0.001 0.000 0.259 215 T C 1.705 176.247 174.700 -0.264 0.000 1.078 215 T CA 1.147 63.149 62.100 -0.163 0.000 1.132 215 T CB -0.154 68.654 68.868 -0.100 0.000 0.900 215 T HN 0.393 nan 8.240 nan 0.000 0.480 216 I N 1.600 121.918 120.570 -0.421 0.000 2.480 216 I HA -0.054 4.116 4.170 -0.001 0.000 0.251 216 I C 2.517 178.076 176.117 -0.929 0.000 1.124 216 I CA 1.069 62.012 61.300 -0.595 0.000 1.444 216 I CB -0.112 37.480 38.000 -0.680 0.000 1.098 216 I HN 0.270 nan 8.210 nan 0.000 0.428 217 S N -0.473 114.514 115.700 -1.189 0.000 2.505 217 S HA 0.296 4.766 4.470 -0.001 0.000 0.216 217 S C 1.644 175.955 174.600 -0.482 0.000 1.018 217 S CA 0.427 57.923 58.200 -1.174 0.000 0.911 217 S CB 0.894 62.919 63.200 -1.958 0.000 0.818 217 S HN 0.515 nan 8.310 nan 0.000 0.497 218 G N 1.061 109.644 108.800 -0.361 0.000 2.176 218 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.253 218 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.253 218 G C -0.093 174.901 174.900 0.156 0.000 0.979 218 G CA 0.320 45.403 45.100 -0.028 0.000 0.641 218 G HN 1.204 nan 8.290 nan 0.000 0.530 219 F N -2.151 117.763 119.950 -0.060 0.000 2.741 219 F HA 0.813 5.339 4.527 -0.001 0.000 0.313 219 F C -0.141 175.749 175.800 0.150 0.000 1.153 219 F CA -1.901 56.118 58.000 0.031 0.000 0.931 219 F CB 0.300 39.324 39.000 0.040 0.000 1.335 219 F HN 0.045 nan 8.300 nan 0.000 0.460 220 Q N 1.451 121.433 119.800 0.304 0.000 2.492 220 Q HA 0.212 4.552 4.340 -0.001 0.000 0.238 220 Q C 1.081 177.217 176.000 0.227 0.000 1.045 220 Q CA 0.055 55.967 55.803 0.183 0.000 0.934 220 Q CB 1.552 30.347 28.738 0.095 0.000 1.276 220 Q HN 0.990 nan 8.270 nan 0.000 0.521 221 I N 0.431 120.882 120.570 -0.199 0.000 2.617 221 I HA -0.199 3.971 4.170 -0.001 0.000 0.256 221 I C 1.075 177.134 176.117 -0.097 0.000 1.167 221 I CA 0.825 61.876 61.300 -0.415 0.000 1.469 221 I CB 0.279 37.659 38.000 -1.035 0.000 1.098 221 I HN 0.602 nan 8.210 nan 0.000 0.436 222 E N 0.865 120.990 120.200 -0.126 0.000 2.409 222 E HA -0.184 4.166 4.350 -0.001 0.000 0.198 222 E C 1.831 178.464 176.600 0.056 0.000 1.024 222 E CA 0.540 56.899 56.400 -0.069 0.000 0.861 222 E CB 0.010 29.665 29.700 -0.075 0.000 0.788 222 E HN 0.479 nan 8.360 nan 0.000 0.521 223 E N -0.160 120.145 120.200 0.174 0.000 2.047 223 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 223 E C 2.305 179.038 176.600 0.220 0.000 0.987 223 E CA 1.828 58.356 56.400 0.214 0.000 0.799 223 E CB -0.620 29.315 29.700 0.392 0.000 0.752 223 E HN 0.469 nan 8.360 nan 0.000 0.449 224 T N -0.370 114.410 114.554 0.377 0.000 2.849 224 T HA -0.106 4.244 4.350 -0.001 0.000 0.270 224 T C 1.341 176.229 174.700 0.314 0.000 1.066 224 T CA 0.633 62.971 62.100 0.397 0.000 1.130 224 T CB -0.230 69.009 68.868 0.618 0.000 0.864 224 T HN -0.041 nan 8.240 nan 0.000 0.481 225 I N 2.486 123.177 120.570 0.202 0.000 2.315 225 I HA 0.221 4.391 4.170 -0.001 0.000 0.291 225 I C -0.040 176.092 176.117 0.025 0.000 1.006 225 I CA -0.894 60.446 61.300 0.066 0.000 1.265 225 I CB 1.131 39.062 38.000 -0.115 0.000 1.387 225 I HN 0.085 nan 8.210 nan 0.000 0.475 226 D N 7.335 127.747 120.400 0.020 0.000 2.434 226 D HA -0.013 4.626 4.640 -0.001 0.000 0.252 226 D C 1.423 177.702 176.300 -0.034 0.000 1.185 226 D CA 0.030 54.028 54.000 -0.003 0.000 0.886 226 D CB 0.879 41.677 40.800 -0.003 0.000 1.148 226 D HN 0.535 nan 8.370 nan 0.000 0.483 227 R N 4.018 124.494 120.500 -0.039 0.000 2.264 227 R HA -0.271 4.069 4.340 -0.001 0.000 0.223 227 R C 1.726 177.959 176.300 -0.111 0.000 1.090 227 R CA 1.659 57.714 56.100 -0.074 0.000 0.857 227 R CB -0.612 29.643 30.300 -0.075 0.000 0.835 227 R HN 0.572 nan 8.270 nan 0.000 0.428 228 E N 0.716 120.846 120.200 -0.117 0.000 2.060 228 E HA -0.037 4.313 4.350 -0.001 0.000 0.189 228 E C 0.607 177.157 176.600 -0.084 0.000 0.974 228 E CA 1.053 57.380 56.400 -0.122 0.000 0.808 228 E CB 0.116 29.744 29.700 -0.120 0.000 0.768 228 E HN 0.466 nan 8.360 nan 0.000 0.453 229 T N 0.844 115.361 114.554 -0.061 0.000 4.483 229 T HA -0.053 4.296 4.350 -0.001 0.000 0.446 229 T C 0.532 175.202 174.700 -0.050 0.000 1.072 229 T CA 0.920 62.992 62.100 -0.046 0.000 1.041 229 T CB -0.280 68.571 68.868 -0.029 0.000 1.422 229 T HN 0.650 nan 8.240 nan 0.000 0.476 230 S N -1.445 114.234 115.700 -0.035 0.000 3.678 230 S HA -0.008 4.461 4.470 -0.001 0.000 0.657 230 S C 0.210 174.773 174.600 -0.062 0.000 2.117 230 S CA -0.206 57.973 58.200 -0.036 0.000 2.262 230 S CB -1.579 61.599 63.200 -0.036 0.000 0.326 230 S HN 1.525 nan 8.310 nan 0.000 1.652 231 G N -0.700 108.057 108.800 -0.072 0.000 2.613 231 G HA2 0.556 4.515 3.960 -0.001 0.000 0.303 231 G HA3 0.556 4.515 3.960 -0.001 0.000 0.303 231 G C 0.317 175.091 174.900 -0.211 0.000 1.312 231 G CA 0.071 45.097 45.100 -0.124 0.000 1.036 231 G HN 0.738 nan 8.290 nan 0.000 0.513 232 D N -0.731 119.438 120.400 -0.384 0.000 2.158 232 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 232 D C 2.407 178.381 176.300 -0.542 0.000 0.995 232 D CA 0.843 54.423 54.000 -0.699 0.000 0.846 232 D CB 0.017 39.870 40.800 -1.577 0.000 0.941 232 D HN 0.158 nan 8.370 nan 0.000 0.456 233 L N 1.466 122.506 121.223 -0.305 0.000 1.955 233 L HA -0.210 4.130 4.340 -0.001 0.000 0.213 233 L C 2.006 178.861 176.870 -0.025 0.000 1.072 233 L CA 1.916 56.778 54.840 0.037 0.000 0.755 233 L CB -0.621 41.525 42.059 0.146 0.000 0.888 233 L HN -0.187 nan 8.230 nan 0.000 0.432 234 E N -0.232 119.919 120.200 -0.082 0.000 2.130 234 E HA -0.230 4.119 4.350 -0.001 0.000 0.196 234 E C 2.083 178.598 176.600 -0.142 0.000 0.998 234 E CA 1.418 57.725 56.400 -0.154 0.000 0.806 234 E CB -0.242 29.392 29.700 -0.110 0.000 0.738 234 E HN 0.361 nan 8.360 nan 0.000 0.459 235 K N 0.073 120.405 120.400 -0.114 0.000 2.057 235 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 235 K C 2.127 178.710 176.600 -0.027 0.000 1.049 235 K CA 0.807 57.046 56.287 -0.081 0.000 0.931 235 K CB -0.375 32.062 32.500 -0.105 0.000 0.714 235 K HN 0.169 nan 8.250 nan 0.000 0.440 236 L N 0.758 121.989 121.223 0.012 0.000 2.162 236 L HA -0.024 4.315 4.340 -0.001 0.000 0.205 236 L C 1.921 178.791 176.870 0.000 0.000 1.086 236 L CA 1.063 55.954 54.840 0.086 0.000 0.778 236 L CB -0.388 41.836 42.059 0.275 0.000 0.928 236 L HN -0.062 nan 8.230 nan 0.000 0.446 237 L N -0.783 120.396 121.223 -0.072 0.000 2.046 237 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 237 L C 2.403 179.136 176.870 -0.229 0.000 1.077 237 L CA 1.518 56.235 54.840 -0.205 0.000 0.747 237 L CB -1.382 40.405 42.059 -0.453 0.000 0.896 237 L HN 0.306 nan 8.230 nan 0.000 0.432 238 L N -0.668 120.439 121.223 -0.193 0.000 2.156 238 L HA -0.040 4.300 4.340 -0.001 0.000 0.208 238 L C 2.422 179.265 176.870 -0.046 0.000 1.095 238 L CA 1.701 56.456 54.840 -0.142 0.000 0.770 238 L CB -0.724 41.272 42.059 -0.105 0.000 0.914 238 L HN 0.200 nan 8.230 nan 0.000 0.439 239 A N -1.691 121.120 122.820 -0.014 0.000 1.968 239 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 239 A C 2.243 179.725 177.584 -0.169 0.000 1.169 239 A CA 1.480 53.507 52.037 -0.017 0.000 0.638 239 A CB -0.746 18.258 19.000 0.006 0.000 0.812 239 A HN 0.234 nan 8.150 nan 0.000 0.446 240 V N -0.395 119.459 119.914 -0.099 0.000 2.307 240 V HA -0.214 3.906 4.120 -0.001 0.000 0.245 240 V C 2.591 178.676 176.094 -0.014 0.000 1.045 240 V CA 2.015 64.275 62.300 -0.068 0.000 1.024 240 V CB -0.661 31.150 31.823 -0.020 0.000 0.651 240 V HN 0.366 nan 8.190 nan 0.000 0.449 241 V N -0.358 119.547 119.914 -0.015 0.000 2.295 241 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 241 V C 2.630 178.777 176.094 0.087 0.000 1.049 241 V CA 1.729 64.057 62.300 0.046 0.000 1.024 241 V CB -0.732 30.941 31.823 -0.251 0.000 0.648 241 V HN 0.442 nan 8.190 nan 0.000 0.447 242 K N -0.167 120.252 120.400 0.031 0.000 2.032 242 K HA -0.190 4.129 4.320 -0.001 0.000 0.209 242 K C 2.192 178.849 176.600 0.095 0.000 1.048 242 K CA 1.995 58.347 56.287 0.108 0.000 0.927 242 K CB -1.139 31.522 32.500 0.268 0.000 0.712 242 K HN 0.535 nan 8.250 nan 0.000 0.441 243 C N 0.405 119.673 119.300 -0.054 0.000 2.432 243 C HA -0.013 4.447 4.460 -0.001 0.000 0.280 243 C C 2.706 177.715 174.990 0.032 0.000 1.353 243 C CA -0.079 58.898 59.018 -0.069 0.000 1.766 243 C CB -0.820 26.767 27.740 -0.254 0.000 1.924 243 C HN 0.307 nan 8.230 nan 0.000 0.509 244 I N 0.879 121.492 120.570 0.072 0.000 2.286 244 I HA -0.108 4.062 4.170 -0.001 0.000 0.245 244 I C 2.652 178.823 176.117 0.090 0.000 1.104 244 I CA 1.451 62.794 61.300 0.071 0.000 1.397 244 I CB -0.463 37.582 38.000 0.075 0.000 1.072 244 I HN 0.240 nan 8.210 nan 0.000 0.417 245 R N -0.572 120.033 120.500 0.175 0.000 2.070 245 R HA -0.013 4.326 4.340 -0.001 0.000 0.232 245 R C 0.729 177.094 176.300 0.109 0.000 1.138 245 R CA 1.549 57.743 56.100 0.157 0.000 0.936 245 R CB -0.354 30.054 30.300 0.179 0.000 0.839 245 R HN 0.294 nan 8.270 nan 0.000 0.429 246 S N -0.547 115.228 115.700 0.125 0.000 2.382 246 S HA 0.140 4.610 4.470 -0.001 0.000 0.228 246 S C 0.618 175.333 174.600 0.192 0.000 0.996 246 S CA -0.574 57.706 58.200 0.134 0.000 1.094 246 S CB 1.218 64.491 63.200 0.122 0.000 1.209 246 S HN 0.015 nan 8.310 nan 0.000 0.420 247 V N 6.070 126.105 119.914 0.202 0.000 2.278 247 V HA -0.124 3.996 4.120 -0.001 0.000 0.251 247 V C -0.853 175.527 176.094 0.476 0.000 1.062 247 V CA 2.286 64.781 62.300 0.324 0.000 1.038 247 V CB -1.272 30.730 31.823 0.299 0.000 0.646 247 V HN 0.609 nan 8.190 nan 0.000 0.447 248 P HA -0.154 nan 4.420 nan 0.000 0.215 248 P C 1.679 179.178 177.300 0.332 0.000 1.153 248 P CA 1.998 65.293 63.100 0.326 0.000 0.853 248 P CB -0.172 31.655 31.700 0.211 0.000 0.788 249 A N -1.505 121.469 122.820 0.256 0.000 1.972 249 A HA -0.235 4.085 4.320 -0.001 0.000 0.219 249 A C 2.260 179.972 177.584 0.212 0.000 1.169 249 A CA 1.439 53.590 52.037 0.190 0.000 0.635 249 A CB -1.873 17.200 19.000 0.122 0.000 0.810 249 A HN 0.181 nan 8.150 nan 0.000 0.446 250 Y N -0.633 119.746 120.300 0.131 0.000 2.145 250 Y HA -0.186 4.364 4.550 -0.001 0.000 0.286 250 Y C 1.858 177.752 175.900 -0.010 0.000 1.145 250 Y CA 1.937 60.050 58.100 0.020 0.000 1.148 250 Y CB -0.474 37.932 38.460 -0.090 0.000 0.981 250 Y HN 0.264 nan 8.280 nan 0.000 0.507 251 F N -0.128 119.899 119.950 0.128 0.000 2.259 251 F HA -0.033 4.493 4.527 -0.001 0.000 0.298 251 F C 2.544 178.406 175.800 0.104 0.000 1.088 251 F CA 1.028 59.062 58.000 0.056 0.000 1.358 251 F CB -0.828 38.275 39.000 0.171 0.000 1.040 251 F HN 0.155 nan 8.300 nan 0.000 0.505 252 A N -0.307 122.725 122.820 0.354 0.000 1.969 252 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 252 A C 2.129 179.926 177.584 0.354 0.000 1.169 252 A CA 1.753 54.057 52.037 0.445 0.000 0.635 252 A CB -0.721 18.552 19.000 0.455 0.000 0.810 252 A HN 0.453 nan 8.150 nan 0.000 0.445 253 E N -0.736 119.596 120.200 0.220 0.000 2.152 253 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 253 E C 1.715 178.354 176.600 0.065 0.000 0.983 253 E CA 1.411 57.907 56.400 0.160 0.000 0.818 253 E CB -0.080 29.714 29.700 0.157 0.000 0.758 253 E HN 0.499 nan 8.360 nan 0.000 0.467 254 T N 1.044 115.582 114.554 -0.027 0.000 2.904 254 T HA -0.024 4.325 4.350 -0.001 0.000 0.267 254 T C 1.763 176.517 174.700 0.091 0.000 1.059 254 T CA 0.662 62.748 62.100 -0.025 0.000 1.137 254 T CB -0.012 68.711 68.868 -0.241 0.000 0.879 254 T HN 0.148 nan 8.240 nan 0.000 0.467 255 L N -0.491 120.821 121.223 0.148 0.000 2.179 255 L HA 0.016 4.356 4.340 -0.001 0.000 0.208 255 L C 2.294 179.256 176.870 0.153 0.000 1.096 255 L CA 1.063 56.005 54.840 0.170 0.000 0.779 255 L CB -0.453 41.742 42.059 0.227 0.000 0.922 255 L HN 0.242 nan 8.230 nan 0.000 0.443 256 Y N 0.121 120.402 120.300 -0.032 0.000 2.089 256 Y HA -0.324 4.226 4.550 -0.001 0.000 0.282 256 Y C 2.392 178.095 175.900 -0.329 0.000 1.139 256 Y CA 1.732 59.605 58.100 -0.379 0.000 1.123 256 Y CB -0.522 37.096 38.460 -1.404 0.000 0.980 256 Y HN 0.036 nan 8.280 nan 0.000 0.493 257 Y N 0.223 120.485 120.300 -0.064 0.000 2.483 257 Y HA -0.154 4.395 4.550 -0.001 0.000 0.291 257 Y C 2.868 178.707 175.900 -0.102 0.000 1.143 257 Y CA 1.098 59.138 58.100 -0.100 0.000 1.289 257 Y CB -0.999 37.462 38.460 0.001 0.000 0.983 257 Y HN 0.322 nan 8.280 nan 0.000 0.556 258 S N -1.225 114.505 115.700 0.051 0.000 2.428 258 S HA -0.119 4.351 4.470 -0.001 0.000 0.230 258 S C 1.678 176.269 174.600 -0.014 0.000 1.014 258 S CA 1.058 59.281 58.200 0.038 0.000 0.957 258 S CB -0.278 62.956 63.200 0.057 0.000 0.784 258 S HN 0.490 nan 8.310 nan 0.000 0.499 259 M N -0.214 119.334 119.600 -0.087 0.000 2.449 259 M HA 0.366 4.846 4.480 -0.001 0.000 0.262 259 M C 0.457 176.657 176.300 -0.167 0.000 1.152 259 M CA -0.125 55.109 55.300 -0.109 0.000 1.104 259 M CB 0.342 32.872 32.600 -0.117 0.000 1.416 259 M HN 0.049 nan 8.290 nan 0.000 0.519 260 K N 1.652 121.877 120.400 -0.291 0.000 2.295 260 K HA 0.446 4.766 4.320 -0.001 0.000 0.270 260 K C 0.477 177.003 176.600 -0.123 0.000 1.011 260 K CA 1.301 57.403 56.287 -0.309 0.000 0.953 260 K CB 0.198 32.346 32.500 -0.587 0.000 0.956 260 K HN 0.307 nan 8.250 nan 0.000 0.477 261 G N 1.619 110.370 108.800 -0.082 0.000 2.568 261 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.222 261 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.222 261 G C -0.633 174.252 174.900 -0.025 0.000 1.321 261 G CA -0.370 44.712 45.100 -0.031 0.000 0.893 261 G HN 1.013 nan 8.290 nan 0.000 0.569 262 A N 0.299 123.112 122.820 -0.012 0.000 2.492 262 A HA 0.728 5.048 4.320 -0.001 0.000 0.254 262 A C 1.906 179.485 177.584 -0.009 0.000 1.091 262 A CA 1.935 53.966 52.037 -0.009 0.000 0.768 262 A CB -0.330 18.667 19.000 -0.005 0.000 1.028 262 A HN 2.868 nan 8.150 nan 0.000 0.498 263 G N 1.985 110.780 108.800 -0.007 0.000 2.633 263 G HA2 0.033 3.993 3.960 -0.001 0.000 0.263 263 G HA3 0.033 3.993 3.960 -0.001 0.000 0.263 263 G C -0.035 174.863 174.900 -0.003 0.000 1.310 263 G CA 0.199 45.298 45.100 -0.002 0.000 0.914 263 G HN 1.776 nan 8.290 nan 0.000 0.569 264 T N -0.147 114.413 114.554 0.009 0.000 3.105 264 T HA 0.440 4.790 4.350 -0.001 0.000 0.321 264 T C -0.952 173.768 174.700 0.033 0.000 1.135 264 T CA 0.057 62.167 62.100 0.017 0.000 1.053 264 T CB 1.876 70.762 68.868 0.030 0.000 1.133 264 T HN 0.814 nan 8.240 nan 0.000 0.463 265 D N 2.232 122.653 120.400 0.036 0.000 2.608 265 D HA 0.094 4.734 4.640 -0.001 0.000 0.224 265 D C 0.989 177.331 176.300 0.070 0.000 1.123 265 D CA -0.254 53.774 54.000 0.046 0.000 1.030 265 D CB 0.042 40.870 40.800 0.047 0.000 1.093 265 D HN 0.384 nan 8.370 nan 0.000 0.497 266 D N 1.738 122.185 120.400 0.079 0.000 2.158 266 D HA -0.192 4.448 4.640 -0.001 0.000 0.197 266 D C 0.948 177.319 176.300 0.119 0.000 0.995 266 D CA 0.998 55.074 54.000 0.126 0.000 0.846 266 D CB 0.290 41.141 40.800 0.085 0.000 0.941 266 D HN 0.478 nan 8.370 nan 0.000 0.456 267 D N 0.381 120.828 120.400 0.079 0.000 2.137 267 D HA -0.140 4.499 4.640 -0.001 0.000 0.189 267 D C 2.118 178.487 176.300 0.115 0.000 0.998 267 D CA 1.524 55.573 54.000 0.083 0.000 0.839 267 D CB -0.726 40.111 40.800 0.062 0.000 0.962 267 D HN 0.095 nan 8.370 nan 0.000 0.446 268 T N 0.990 115.609 114.554 0.110 0.000 2.635 268 T HA -0.193 4.156 4.350 -0.001 0.000 0.267 268 T C 1.905 176.694 174.700 0.149 0.000 1.040 268 T CA 1.056 63.236 62.100 0.133 0.000 1.156 268 T CB -0.593 68.343 68.868 0.113 0.000 0.863 268 T HN 0.024 nan 8.240 nan 0.000 0.430 269 L N 0.990 122.290 121.223 0.128 0.000 2.021 269 L HA -0.120 4.219 4.340 -0.001 0.000 0.215 269 L C 2.174 179.124 176.870 0.135 0.000 1.074 269 L CA 1.664 56.574 54.840 0.117 0.000 0.760 269 L CB -0.688 41.433 42.059 0.104 0.000 0.889 269 L HN 0.352 nan 8.230 nan 0.000 0.433 270 I N -1.321 119.352 120.570 0.172 0.000 2.252 270 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 270 I C 2.693 178.932 176.117 0.203 0.000 1.102 270 I CA 1.250 62.660 61.300 0.184 0.000 1.385 270 I CB -0.396 37.719 38.000 0.192 0.000 1.064 270 I HN 0.309 nan 8.210 nan 0.000 0.414 271 R N 0.985 121.625 120.500 0.233 0.000 2.073 271 R HA -0.135 4.204 4.340 -0.001 0.000 0.234 271 R C 2.318 178.790 176.300 0.286 0.000 1.134 271 R CA 1.635 57.940 56.100 0.342 0.000 0.952 271 R CB -0.153 30.323 30.300 0.292 0.000 0.850 271 R HN 0.130 nan 8.270 nan 0.000 0.433 272 V N 1.212 121.267 119.914 0.236 0.000 2.237 272 V HA -0.312 3.808 4.120 -0.001 0.000 0.245 272 V C 2.546 178.683 176.094 0.072 0.000 1.046 272 V CA 1.792 64.219 62.300 0.211 0.000 1.007 272 V CB -0.497 31.487 31.823 0.268 0.000 0.638 272 V HN 0.352 nan 8.190 nan 0.000 0.445 273 M N -0.347 119.290 119.600 0.063 0.000 2.143 273 M HA -0.162 4.318 4.480 -0.001 0.000 0.258 273 M C 2.079 178.349 176.300 -0.050 0.000 1.071 273 M CA 1.721 57.022 55.300 0.002 0.000 1.088 273 M CB -1.330 31.270 32.600 -0.000 0.000 1.360 273 M HN 0.310 nan 8.290 nan 0.000 0.404 274 V N 0.092 119.973 119.914 -0.055 0.000 2.283 274 V HA -0.165 3.954 4.120 -0.001 0.000 0.239 274 V C 2.384 178.273 176.094 -0.341 0.000 1.035 274 V CA 1.775 63.968 62.300 -0.178 0.000 1.018 274 V CB -1.123 30.595 31.823 -0.175 0.000 0.658 274 V HN 0.575 nan 8.190 nan 0.000 0.459 275 S N 0.757 116.191 115.700 -0.444 0.000 2.461 275 S HA -0.219 4.251 4.470 -0.001 0.000 0.246 275 S C 1.714 176.134 174.600 -0.301 0.000 1.007 275 S CA 1.245 59.158 58.200 -0.478 0.000 0.976 275 S CB -0.322 62.804 63.200 -0.122 0.000 0.763 275 S HN 0.522 nan 8.310 nan 0.000 0.508 276 R N 0.915 121.257 120.500 -0.262 0.000 2.373 276 R HA 0.285 4.624 4.340 -0.001 0.000 0.221 276 R C 2.400 178.589 176.300 -0.184 0.000 0.893 276 R CA 0.849 56.788 56.100 -0.268 0.000 1.049 276 R CB -1.288 28.807 30.300 -0.340 0.000 1.119 276 R HN 0.664 nan 8.270 nan 0.000 0.535 277 S N 1.668 117.271 115.700 -0.162 0.000 2.393 277 S HA -0.223 4.247 4.470 -0.001 0.000 0.234 277 S C 1.292 175.828 174.600 -0.106 0.000 1.064 277 S CA 1.549 59.679 58.200 -0.117 0.000 1.088 277 S CB -0.213 62.916 63.200 -0.118 0.000 0.939 277 S HN 0.428 nan 8.310 nan 0.000 0.448 278 E N -0.152 119.971 120.200 -0.128 0.000 2.451 278 E HA 0.430 4.780 4.350 -0.001 0.000 0.194 278 E C 0.863 177.391 176.600 -0.120 0.000 1.027 278 E CA -0.056 56.278 56.400 -0.111 0.000 0.914 278 E CB 0.217 29.851 29.700 -0.110 0.000 1.054 278 E HN 0.623 nan 8.360 nan 0.000 0.461 279 I N 0.184 120.675 120.570 -0.133 0.000 3.623 279 I HA -0.010 4.159 4.170 -0.001 0.000 0.253 279 I C 0.596 176.636 176.117 -0.128 0.000 1.144 279 I CA 0.368 61.585 61.300 -0.138 0.000 1.461 279 I CB 0.655 38.567 38.000 -0.147 0.000 1.575 279 I HN -0.011 nan 8.210 nan 0.000 0.445 280 D N -0.452 119.877 120.400 -0.119 0.000 2.530 280 D HA 0.027 4.667 4.640 -0.001 0.000 0.253 280 D C 1.438 177.715 176.300 -0.038 0.000 1.338 280 D CA -0.252 53.706 54.000 -0.071 0.000 0.806 280 D CB -0.312 40.460 40.800 -0.047 0.000 1.160 280 D HN 0.014 nan 8.370 nan 0.000 0.514 281 L N 0.396 121.582 121.223 -0.062 0.000 2.089 281 L HA -0.059 4.281 4.340 -0.001 0.000 0.213 281 L C 1.660 178.545 176.870 0.025 0.000 1.079 281 L CA 1.414 56.239 54.840 -0.024 0.000 0.758 281 L CB -0.529 41.504 42.059 -0.043 0.000 0.891 281 L HN 0.257 nan 8.230 nan 0.000 0.433 282 L N -1.051 120.183 121.223 0.019 0.000 2.275 282 L HA -0.141 4.198 4.340 -0.001 0.000 0.215 282 L C 2.047 178.967 176.870 0.082 0.000 1.119 282 L CA 1.576 56.443 54.840 0.045 0.000 0.790 282 L CB -0.842 41.234 42.059 0.027 0.000 0.919 282 L HN 0.365 nan 8.230 nan 0.000 0.443 283 D N -1.009 119.438 120.400 0.078 0.000 2.216 283 D HA -0.019 4.620 4.640 -0.001 0.000 0.208 283 D C 2.264 178.677 176.300 0.188 0.000 0.960 283 D CA 0.916 54.983 54.000 0.112 0.000 0.861 283 D CB 0.376 41.220 40.800 0.074 0.000 0.985 283 D HN 0.354 nan 8.370 nan 0.000 0.493 284 I N 1.120 121.790 120.570 0.165 0.000 2.208 284 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 284 I C 2.713 178.983 176.117 0.255 0.000 1.097 284 I CA 0.914 62.348 61.300 0.223 0.000 1.363 284 I CB -0.194 37.920 38.000 0.191 0.000 1.051 284 I HN -0.086 nan 8.210 nan 0.000 0.413 285 R N 0.184 120.799 120.500 0.191 0.000 2.083 285 R HA -0.256 4.083 4.340 -0.001 0.000 0.237 285 R C 2.660 179.099 176.300 0.232 0.000 1.137 285 R CA 1.809 58.014 56.100 0.175 0.000 0.951 285 R CB -0.498 29.868 30.300 0.110 0.000 0.851 285 R HN 0.459 nan 8.270 nan 0.000 0.434 286 H N 0.247 119.395 119.070 0.131 0.000 2.387 286 H HA -0.082 4.473 4.556 -0.001 0.000 0.299 286 H C 1.462 176.872 175.328 0.137 0.000 1.090 286 H CA 1.473 57.591 56.048 0.117 0.000 1.332 286 H CB 0.289 30.100 29.762 0.081 0.000 1.386 286 H HN 0.251 nan 8.280 nan 0.000 0.516 287 E N 0.381 120.736 120.200 0.259 0.000 2.028 287 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 287 E C 2.178 178.853 176.600 0.125 0.000 0.988 287 E CA 0.466 56.969 56.400 0.171 0.000 0.799 287 E CB -0.834 28.995 29.700 0.215 0.000 0.755 287 E HN 0.373 nan 8.360 nan 0.000 0.447 288 F N 2.223 122.251 119.950 0.129 0.000 2.032 288 F HA -0.368 4.159 4.527 -0.001 0.000 0.297 288 F C 2.721 178.631 175.800 0.184 0.000 1.125 288 F CA 2.624 60.774 58.000 0.251 0.000 1.202 288 F CB -0.338 38.789 39.000 0.212 0.000 0.958 288 F HN -0.043 nan 8.300 nan 0.000 0.491 289 R N 1.029 121.772 120.500 0.406 0.000 2.115 289 R HA -0.261 4.079 4.340 -0.001 0.000 0.239 289 R C 2.359 178.654 176.300 -0.008 0.000 1.133 289 R CA 2.516 58.740 56.100 0.206 0.000 0.935 289 R CB -0.938 29.419 30.300 0.095 0.000 0.853 289 R HN 0.448 nan 8.270 nan 0.000 0.433 290 K N -0.692 119.628 120.400 -0.133 0.000 2.113 290 K HA -0.160 4.160 4.320 -0.001 0.000 0.208 290 K C 0.667 177.139 176.600 -0.214 0.000 1.047 290 K CA 1.984 58.162 56.287 -0.182 0.000 0.928 290 K CB -0.081 32.279 32.500 -0.234 0.000 0.716 290 K HN 0.266 nan 8.250 nan 0.000 0.446 291 N N -0.992 117.511 118.700 -0.327 0.000 2.236 291 N HA 0.066 4.806 4.740 -0.001 0.000 0.196 291 N C -0.125 174.769 175.510 -1.027 0.000 1.114 291 N CA 0.423 53.100 53.050 -0.621 0.000 0.859 291 N CB 0.518 38.574 38.487 -0.719 0.000 0.982 291 N HN 0.149 nan 8.380 nan 0.000 0.493 292 F N -0.342 119.395 119.950 -0.356 0.000 2.856 292 F HA 0.436 4.963 4.527 -0.001 0.000 0.338 292 F C 0.800 176.482 175.800 -0.197 0.000 1.100 292 F CA -0.532 57.206 58.000 -0.438 0.000 1.150 292 F CB 0.121 38.634 39.000 -0.812 0.000 1.101 292 F HN -0.140 nan 8.300 nan 0.000 0.548 293 A N 1.050 123.876 122.820 0.009 0.000 2.739 293 A HA -0.222 4.097 4.320 -0.001 0.000 0.296 293 A C 0.212 177.873 177.584 0.127 0.000 1.488 293 A CA 1.201 53.266 52.037 0.046 0.000 0.746 293 A CB -2.211 16.802 19.000 0.021 0.000 1.047 293 A HN 0.435 nan 8.150 nan 0.000 0.477 294 K N -0.895 119.634 120.400 0.215 0.000 2.578 294 K HA 0.470 4.790 4.320 -0.001 0.000 0.269 294 K C -0.424 176.423 176.600 0.412 0.000 0.941 294 K CA 0.116 56.584 56.287 0.302 0.000 0.847 294 K CB 1.770 34.495 32.500 0.375 0.000 1.397 294 K HN 0.678 nan 8.250 nan 0.000 0.422 295 S N 2.470 118.322 115.700 0.253 0.000 2.448 295 S HA 0.086 4.555 4.470 -0.001 0.000 0.279 295 S C 1.008 175.587 174.600 -0.035 0.000 1.195 295 S CA -0.588 57.704 58.200 0.153 0.000 1.051 295 S CB 0.461 63.728 63.200 0.112 0.000 0.948 295 S HN 0.619 nan 8.310 nan 0.000 0.493 296 L N 7.022 128.048 121.223 -0.328 0.000 2.012 296 L HA -0.041 4.298 4.340 -0.001 0.000 0.210 296 L C 1.783 178.448 176.870 -0.341 0.000 1.073 296 L CA 2.143 56.463 54.840 -0.867 0.000 0.748 296 L CB -1.203 40.394 42.059 -0.771 0.000 0.891 296 L HN 0.932 nan 8.230 nan 0.000 0.431 297 Y N 0.232 120.391 120.300 -0.235 0.000 2.070 297 Y HA -0.368 4.182 4.550 -0.001 0.000 0.280 297 Y C 2.892 178.718 175.900 -0.124 0.000 1.148 297 Y CA 2.526 60.538 58.100 -0.147 0.000 1.125 297 Y CB -0.489 37.919 38.460 -0.086 0.000 0.975 297 Y HN 0.416 nan 8.280 nan 0.000 0.492 298 Q N -0.233 119.646 119.800 0.131 0.000 2.152 298 Q HA -0.306 4.034 4.340 -0.001 0.000 0.206 298 Q C 2.347 178.309 176.000 -0.064 0.000 0.985 298 Q CA 2.121 57.954 55.803 0.051 0.000 0.863 298 Q CB -0.229 28.566 28.738 0.094 0.000 0.904 298 Q HN 0.686 nan 8.270 nan 0.000 0.422 299 M N -0.028 119.512 119.600 -0.100 0.000 2.064 299 M HA -0.157 4.323 4.480 -0.001 0.000 0.260 299 M C 1.913 178.112 176.300 -0.168 0.000 1.073 299 M CA 1.581 56.812 55.300 -0.116 0.000 1.124 299 M CB -0.090 32.429 32.600 -0.135 0.000 1.326 299 M HN 0.258 nan 8.290 nan 0.000 0.410 300 I N 0.112 120.538 120.570 -0.240 0.000 2.248 300 I HA -0.354 3.815 4.170 -0.001 0.000 0.248 300 I C 2.491 178.447 176.117 -0.269 0.000 1.107 300 I CA 1.737 62.880 61.300 -0.260 0.000 1.373 300 I CB -0.706 37.104 38.000 -0.318 0.000 1.055 300 I HN 0.505 nan 8.210 nan 0.000 0.418 301 Q N 1.843 121.452 119.800 -0.318 0.000 2.061 301 Q HA -0.248 4.091 4.340 -0.001 0.000 0.204 301 Q C 2.085 177.996 176.000 -0.148 0.000 0.984 301 Q CA 1.868 57.505 55.803 -0.278 0.000 0.846 301 Q CB -0.187 28.392 28.738 -0.264 0.000 0.902 301 Q HN 0.273 nan 8.270 nan 0.000 0.421 302 K N -0.574 119.761 120.400 -0.109 0.000 2.417 302 K HA -0.038 4.282 4.320 -0.001 0.000 0.196 302 K C 0.257 176.821 176.600 -0.059 0.000 1.023 302 K CA 0.693 56.941 56.287 -0.065 0.000 1.122 302 K CB 0.331 32.807 32.500 -0.040 0.000 0.850 302 K HN 0.360 nan 8.250 nan 0.000 0.521 303 D N 0.488 120.842 120.400 -0.077 0.000 2.500 303 D HA -0.006 4.634 4.640 -0.001 0.000 0.217 303 D C -0.117 176.165 176.300 -0.029 0.000 1.159 303 D CA 0.339 54.307 54.000 -0.053 0.000 0.828 303 D CB 0.892 41.653 40.800 -0.066 0.000 1.039 303 D HN 0.234 nan 8.370 nan 0.000 0.512 304 T N -1.907 112.617 114.554 -0.050 0.000 2.716 304 T HA 0.708 5.057 4.350 -0.001 0.000 0.286 304 T C -0.315 174.380 174.700 -0.009 0.000 1.052 304 T CA -0.491 61.608 62.100 -0.002 0.000 1.024 304 T CB 2.028 70.844 68.868 -0.086 0.000 1.349 304 T HN 0.034 nan 8.240 nan 0.000 0.525 305 S N -1.751 113.979 115.700 0.051 0.000 2.661 305 S HA 0.811 5.281 4.470 -0.001 0.000 0.268 305 S C 0.455 175.091 174.600 0.059 0.000 1.162 305 S CA -0.077 58.138 58.200 0.024 0.000 0.817 305 S CB 0.736 63.947 63.200 0.018 0.000 1.141 305 S HN 2.620 nan 8.310 nan 0.000 0.477 306 G N 1.125 109.931 108.800 0.010 0.000 2.598 306 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.244 306 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.244 306 G C 0.031 174.905 174.900 -0.044 0.000 1.302 306 G CA 0.584 45.675 45.100 -0.015 0.000 0.903 306 G HN 0.819 nan 8.290 nan 0.000 0.575 307 D N -0.983 119.332 120.400 -0.141 0.000 2.117 307 D HA -0.095 4.545 4.640 -0.001 0.000 0.198 307 D C 1.949 178.288 176.300 0.066 0.000 0.982 307 D CA 1.956 55.779 54.000 -0.296 0.000 0.828 307 D CB -0.207 39.950 40.800 -1.071 0.000 0.967 307 D HN 0.435 nan 8.370 nan 0.000 0.464 308 Y N 2.514 122.869 120.300 0.091 0.000 2.096 308 Y HA -0.313 4.236 4.550 -0.001 0.000 0.278 308 Y C 2.467 178.433 175.900 0.110 0.000 1.192 308 Y CA 2.014 60.251 58.100 0.228 0.000 1.143 308 Y CB -0.415 38.127 38.460 0.135 0.000 0.963 308 Y HN -0.156 nan 8.280 nan 0.000 0.505 309 R N 0.439 120.908 120.500 -0.052 0.000 2.066 309 R HA -0.150 4.190 4.340 -0.001 0.000 0.232 309 R C 2.460 178.674 176.300 -0.144 0.000 1.131 309 R CA 1.735 57.704 56.100 -0.218 0.000 0.955 309 R CB -0.331 29.881 30.300 -0.147 0.000 0.851 309 R HN 0.268 nan 8.270 nan 0.000 0.432 310 K N 0.031 120.397 120.400 -0.057 0.000 2.089 310 K HA -0.224 4.095 4.320 -0.001 0.000 0.210 310 K C 1.982 178.585 176.600 0.005 0.000 1.048 310 K CA 1.704 57.976 56.287 -0.025 0.000 0.926 310 K CB -0.235 32.260 32.500 -0.009 0.000 0.714 310 K HN 0.323 nan 8.250 nan 0.000 0.448 311 A N 1.497 124.353 122.820 0.059 0.000 1.824 311 A HA -0.182 4.138 4.320 -0.001 0.000 0.215 311 A C 2.129 179.702 177.584 -0.018 0.000 1.209 311 A CA 1.448 53.529 52.037 0.073 0.000 0.614 311 A CB -0.992 18.103 19.000 0.160 0.000 0.852 311 A HN 0.236 nan 8.150 nan 0.000 0.447 312 L N -0.535 120.627 121.223 -0.102 0.000 2.040 312 L HA -0.323 4.016 4.340 -0.001 0.000 0.228 312 L C 2.626 179.416 176.870 -0.133 0.000 1.092 312 L CA 1.907 56.649 54.840 -0.164 0.000 0.805 312 L CB -0.832 41.029 42.059 -0.330 0.000 0.905 312 L HN 0.433 nan 8.230 nan 0.000 0.443 313 L N -0.813 120.301 121.223 -0.182 0.000 2.187 313 L HA -0.245 4.094 4.340 -0.001 0.000 0.213 313 L C 2.463 179.393 176.870 0.100 0.000 1.100 313 L CA 1.125 55.856 54.840 -0.182 0.000 0.765 313 L CB -0.366 41.490 42.059 -0.338 0.000 0.904 313 L HN 0.380 nan 8.230 nan 0.000 0.437 314 L N -0.865 120.392 121.223 0.058 0.000 2.049 314 L HA -0.172 4.167 4.340 -0.001 0.000 0.203 314 L C 2.435 179.344 176.870 0.065 0.000 1.074 314 L CA 0.910 55.802 54.840 0.087 0.000 0.749 314 L CB -0.445 41.653 42.059 0.065 0.000 0.907 314 L HN 0.238 nan 8.230 nan 0.000 0.439 315 L N -0.485 120.754 121.223 0.027 0.000 2.261 315 L HA -0.273 4.066 4.340 -0.001 0.000 0.216 315 L C 2.646 179.527 176.870 0.018 0.000 1.114 315 L CA 0.714 55.559 54.840 0.009 0.000 0.777 315 L CB -0.560 41.488 42.059 -0.018 0.000 0.910 315 L HN 0.480 nan 8.230 nan 0.000 0.440 316 C N 0.015 119.340 119.300 0.043 0.000 2.500 316 C HA 0.208 4.667 4.460 -0.001 0.000 0.273 316 C C 1.879 176.935 174.990 0.109 0.000 1.428 316 C CA 0.644 59.706 59.018 0.073 0.000 1.766 316 C CB -1.316 26.482 27.740 0.097 0.000 1.817 316 C HN 0.810 nan 8.230 nan 0.000 0.543 317 G N -0.629 108.229 108.800 0.097 0.000 2.192 317 G HA2 0.247 4.206 3.960 -0.001 0.000 0.193 317 G HA3 0.247 4.206 3.960 -0.001 0.000 0.193 317 G C 0.922 175.833 174.900 0.019 0.000 0.999 317 G CA 0.417 45.548 45.100 0.051 0.000 0.659 317 G HN 1.874 nan 8.290 nan 0.000 0.503 318 G N -0.519 108.335 108.800 0.091 0.000 2.692 318 G HA2 0.157 4.116 3.960 -0.001 0.000 0.248 318 G HA3 0.157 4.116 3.960 -0.001 0.000 0.248 318 G C -0.329 174.332 174.900 -0.398 0.000 1.340 318 G CA 0.906 46.002 45.100 -0.008 0.000 0.896 318 G HN 1.293 nan 8.290 nan 0.000 0.570 319 D N 0.000 120.187 120.400 -0.355 0.000 6.856 319 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 319 D CA 0.000 53.761 54.000 -0.399 0.000 0.868 319 D CB 0.000 40.557 40.800 -0.404 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683