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 2oxt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPGSTGASLG MMWKDKLNAM TKEEFTRYKR AGVMETDRKE ARDYLKRGDG DATA SEQUENCE KTGLSVSRGT AKLAWMEERG YVELTGRVVD LGCGRGGWSY YAASRPHVMD DATA SEQUENCE VRAYTLGVGG HEVPRITESY GWNIVKFKSR VDIHTLPVER TDVIMCDVGE DATA SEQUENCE SSPKWSVESE RTIKILELLE KWKVKNPSAD FVVKVLCPYS VEVMERLSVM DATA SEQUENCE QRKWGGGLVR NPYSRNSTHE MYFTSRAGGN IIGAVTACTE RLLGRMARRD DATA SEQUENCE GPVVVPELNL GTGTR 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.002 3.960 0.070 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 P HA 0.223 nan 4.420 nan 0.000 0.230 2 P C 1.354 178.648 177.300 -0.010 0.000 1.168 2 P CA 1.650 64.746 63.100 -0.007 0.000 0.793 2 P CB 0.673 32.369 31.700 -0.006 0.000 0.851 3 G N 0.030 108.822 108.800 -0.014 0.000 2.481 3 G HA2 -0.273 3.729 3.960 0.070 0.000 0.200 3 G HA3 -0.273 3.729 3.960 0.070 0.000 0.200 3 G C 1.284 176.169 174.900 -0.026 0.000 1.012 3 G CA 0.589 45.678 45.100 -0.020 0.000 0.676 3 G HN 0.515 nan 8.290 nan 0.000 0.488 4 S N 0.441 116.128 115.700 -0.022 0.000 2.406 4 S HA 0.003 4.515 4.470 0.070 0.000 0.228 4 S C 2.157 176.736 174.600 -0.034 0.000 1.020 4 S CA 2.390 60.573 58.200 -0.028 0.000 0.965 4 S CB -0.591 62.600 63.200 -0.016 0.000 0.798 4 S HN 0.513 nan 8.310 nan 0.000 0.488 5 T N 2.004 116.542 114.554 -0.026 0.000 2.684 5 T HA 0.019 4.411 4.350 0.070 0.000 0.267 5 T C 2.034 176.712 174.700 -0.036 0.000 1.036 5 T CA 1.558 63.642 62.100 -0.027 0.000 1.148 5 T CB -1.290 67.567 68.868 -0.017 0.000 0.863 5 T HN 0.631 nan 8.240 nan 0.000 0.436 6 G N 1.246 110.027 108.800 -0.032 0.000 2.476 6 G HA2 -0.127 3.875 3.960 0.070 0.000 0.218 6 G HA3 -0.127 3.875 3.960 0.070 0.000 0.218 6 G C 1.839 176.707 174.900 -0.054 0.000 1.164 6 G CA 1.090 46.170 45.100 -0.033 0.000 0.768 6 G HN 0.599 nan 8.290 nan 0.000 0.560 7 A N 1.214 123.996 122.820 -0.062 0.000 1.858 7 A HA -0.053 4.309 4.320 0.070 0.000 0.216 7 A C 2.763 180.246 177.584 -0.168 0.000 1.190 7 A CA 2.835 54.810 52.037 -0.102 0.000 0.617 7 A CB -0.823 18.106 19.000 -0.119 0.000 0.827 7 A HN 0.784 nan 8.150 nan 0.000 0.443 8 S N -0.388 115.236 115.700 -0.126 0.000 2.453 8 S HA 0.042 4.554 4.470 0.070 0.000 0.231 8 S C 1.844 176.373 174.600 -0.118 0.000 1.005 8 S CA 1.054 59.181 58.200 -0.121 0.000 0.949 8 S CB -0.525 62.636 63.200 -0.065 0.000 0.774 8 S HN 0.422 nan 8.310 nan 0.000 0.510 9 L N 1.395 122.555 121.223 -0.105 0.000 2.027 9 L HA 0.016 4.398 4.340 0.070 0.000 0.206 9 L C 2.962 179.754 176.870 -0.131 0.000 1.074 9 L CA 1.359 56.149 54.840 -0.083 0.000 0.745 9 L CB -1.209 40.817 42.059 -0.054 0.000 0.898 9 L HN 0.526 nan 8.230 nan 0.000 0.433 10 G N -0.400 108.217 108.800 -0.305 0.000 2.440 10 G HA2 -0.294 3.708 3.960 0.070 0.000 0.218 10 G HA3 -0.294 3.708 3.960 0.070 0.000 0.218 10 G C 1.580 176.112 174.900 -0.613 0.000 1.154 10 G CA 0.771 45.418 45.100 -0.755 0.000 0.767 10 G HN 0.236 nan 8.290 nan 0.000 0.552 11 M N -0.248 119.078 119.600 -0.457 0.000 2.229 11 M HA 0.100 4.622 4.480 0.070 0.000 0.264 11 M C 2.678 178.926 176.300 -0.088 0.000 1.063 11 M CA 1.070 56.208 55.300 -0.270 0.000 1.114 11 M CB -0.237 32.179 32.600 -0.306 0.000 1.387 11 M HN 0.180 nan 8.290 nan 0.000 0.420 12 M N -1.275 118.285 119.600 -0.066 0.000 2.086 12 M HA -0.234 4.288 4.480 0.070 0.000 0.261 12 M C 2.148 178.463 176.300 0.026 0.000 1.067 12 M CA 1.876 57.169 55.300 -0.011 0.000 1.116 12 M CB -0.519 32.079 32.600 -0.003 0.000 1.348 12 M HN 0.508 nan 8.290 nan 0.000 0.407 13 W N 1.681 122.899 121.300 -0.138 0.000 2.318 13 W HA -0.295 4.416 4.660 0.085 0.000 0.313 13 W C 2.273 178.763 176.519 -0.048 0.000 1.221 13 W CA 2.063 59.352 57.345 -0.094 0.000 1.266 13 W CB -0.348 29.063 29.460 -0.081 0.000 1.150 13 W HN 0.020 nan 8.180 nan 0.000 0.496 14 K N 0.816 121.150 120.400 -0.110 0.000 2.032 14 K HA -0.221 4.141 4.320 0.070 0.000 0.209 14 K C 1.657 178.141 176.600 -0.194 0.000 1.048 14 K CA 2.446 58.587 56.287 -0.243 0.000 0.927 14 K CB -0.858 31.704 32.500 0.103 0.000 0.712 14 K HN 0.139 nan 8.250 nan 0.000 0.441 15 D N 0.142 120.493 120.400 -0.082 0.000 2.144 15 D HA -0.138 4.544 4.640 0.070 0.000 0.199 15 D C 1.592 177.825 176.300 -0.113 0.000 0.984 15 D CA 1.132 55.097 54.000 -0.058 0.000 0.834 15 D CB -0.028 40.764 40.800 -0.014 0.000 0.955 15 D HN 0.299 nan 8.370 nan 0.000 0.465 16 K N -0.157 120.146 120.400 -0.162 0.000 2.296 16 K HA -0.023 4.339 4.320 0.070 0.000 0.200 16 K C 1.939 178.381 176.600 -0.263 0.000 1.048 16 K CA 0.056 56.231 56.287 -0.186 0.000 0.966 16 K CB 0.101 32.501 32.500 -0.167 0.000 0.754 16 K HN 0.027 nan 8.250 nan 0.000 0.466 17 L N 1.237 122.233 121.223 -0.379 0.000 2.095 17 L HA -0.033 4.349 4.340 0.070 0.000 0.204 17 L C 1.447 178.236 176.870 -0.134 0.000 1.080 17 L CA 1.553 56.199 54.840 -0.323 0.000 0.759 17 L CB -0.248 41.468 42.059 -0.571 0.000 0.914 17 L HN 0.062 nan 8.230 nan 0.000 0.439 18 N N 0.231 118.841 118.700 -0.150 0.000 2.188 18 N HA -0.051 4.732 4.740 0.070 0.000 0.184 18 N C 1.681 177.142 175.510 -0.081 0.000 1.018 18 N CA 1.314 54.304 53.050 -0.100 0.000 0.858 18 N CB -0.319 38.123 38.487 -0.076 0.000 0.989 18 N HN 0.464 nan 8.380 nan 0.000 0.426 19 A N 0.474 123.247 122.820 -0.079 0.000 2.206 19 A HA 0.093 4.455 4.320 0.070 0.000 0.211 19 A C 1.118 178.672 177.584 -0.050 0.000 1.158 19 A CA 0.084 52.085 52.037 -0.060 0.000 0.761 19 A CB -0.289 18.676 19.000 -0.058 0.000 0.801 19 A HN 0.177 nan 8.150 nan 0.000 0.473 20 M N 0.729 120.304 119.600 -0.042 0.000 2.245 20 M HA 0.109 4.631 4.480 0.070 0.000 0.330 20 M C 0.506 176.811 176.300 0.009 0.000 1.098 20 M CA 0.121 55.419 55.300 -0.003 0.000 1.172 20 M CB 0.632 33.268 32.600 0.060 0.000 1.467 20 M HN 0.292 nan 8.290 nan 0.000 0.454 21 T N 0.824 115.394 114.554 0.026 0.000 2.754 21 T HA 0.158 4.550 4.350 0.070 0.000 0.286 21 T C 1.049 175.789 174.700 0.067 0.000 0.997 21 T CA -0.704 61.411 62.100 0.025 0.000 0.982 21 T CB 0.702 69.583 68.868 0.022 0.000 1.027 21 T HN 0.555 nan 8.240 nan 0.000 0.529 22 K N 0.328 120.755 120.400 0.045 0.000 2.147 22 K HA -0.124 4.238 4.320 0.070 0.000 0.205 22 K C 2.226 178.910 176.600 0.141 0.000 1.049 22 K CA 1.296 57.631 56.287 0.080 0.000 0.936 22 K CB -0.074 32.447 32.500 0.035 0.000 0.722 22 K HN 0.508 nan 8.250 nan 0.000 0.446 23 E N 1.196 121.452 120.200 0.093 0.000 2.007 23 E HA -0.189 4.203 4.350 0.070 0.000 0.194 23 E C 1.862 178.524 176.600 0.103 0.000 0.999 23 E CA 1.576 58.026 56.400 0.083 0.000 0.811 23 E CB -0.070 29.661 29.700 0.051 0.000 0.762 23 E HN 0.278 nan 8.360 nan 0.000 0.450 24 E N -0.161 120.097 120.200 0.097 0.000 2.085 24 E HA -0.214 4.178 4.350 0.070 0.000 0.194 24 E C 1.907 178.602 176.600 0.158 0.000 0.994 24 E CA 1.124 57.582 56.400 0.097 0.000 0.801 24 E CB -0.285 29.448 29.700 0.055 0.000 0.743 24 E HN 0.185 nan 8.360 nan 0.000 0.453 25 F N 1.680 121.662 119.950 0.054 0.000 2.046 25 F HA -0.253 4.317 4.527 0.073 0.000 0.297 25 F C 2.376 178.242 175.800 0.112 0.000 1.123 25 F CA 1.969 60.026 58.000 0.095 0.000 1.199 25 F CB -0.596 38.433 39.000 0.049 0.000 0.972 25 F HN -0.114 nan 8.300 nan 0.000 0.474 26 T N 0.943 115.625 114.554 0.212 0.000 2.803 26 T HA -0.188 4.204 4.350 0.070 0.000 0.269 26 T C 2.147 176.837 174.700 -0.017 0.000 1.052 26 T CA 1.381 63.530 62.100 0.082 0.000 1.136 26 T CB -0.279 68.677 68.868 0.147 0.000 0.864 26 T HN 0.239 nan 8.240 nan 0.000 0.467 27 R N -0.403 120.112 120.500 0.026 0.000 2.061 27 R HA -0.035 4.347 4.340 0.070 0.000 0.230 27 R C 2.315 178.615 176.300 0.001 0.000 1.140 27 R CA 1.441 57.553 56.100 0.020 0.000 0.940 27 R CB -0.644 29.687 30.300 0.052 0.000 0.839 27 R HN 0.498 nan 8.270 nan 0.000 0.429 28 Y N 1.959 122.192 120.300 -0.111 0.000 2.165 28 Y HA -0.323 4.268 4.550 0.069 0.000 0.286 28 Y C 2.489 178.277 175.900 -0.187 0.000 1.155 28 Y CA 2.031 60.056 58.100 -0.125 0.000 1.164 28 Y CB -0.101 38.293 38.460 -0.109 0.000 0.978 28 Y HN -0.017 nan 8.280 nan 0.000 0.513 29 K N 0.141 120.287 120.400 -0.424 0.000 2.107 29 K HA -0.284 4.078 4.320 0.070 0.000 0.211 29 K C 1.949 178.333 176.600 -0.360 0.000 1.049 29 K CA 2.366 58.344 56.287 -0.516 0.000 0.927 29 K CB -0.157 32.013 32.500 -0.549 0.000 0.714 29 K HN 0.370 nan 8.250 nan 0.000 0.452 30 R N -0.883 119.466 120.500 -0.251 0.000 2.307 30 R HA 0.232 4.614 4.340 0.070 0.000 0.200 30 R C -0.052 176.150 176.300 -0.163 0.000 0.893 30 R CA 0.198 56.194 56.100 -0.172 0.000 1.042 30 R CB 0.630 30.870 30.300 -0.100 0.000 1.059 30 R HN 0.096 nan 8.270 nan 0.000 0.530 31 A N 1.206 123.924 122.820 -0.170 0.000 2.553 31 A HA 0.281 4.643 4.320 0.070 0.000 0.258 31 A C 1.220 178.727 177.584 -0.128 0.000 1.069 31 A CA 1.096 53.065 52.037 -0.114 0.000 0.767 31 A CB -0.706 18.259 19.000 -0.058 0.000 0.997 31 A HN 0.569 nan 8.150 nan 0.000 0.512 32 G N 1.508 110.249 108.800 -0.098 0.000 2.175 32 G HA2 -0.201 3.801 3.960 0.070 0.000 0.265 32 G HA3 -0.201 3.801 3.960 0.070 0.000 0.265 32 G C 0.273 175.087 174.900 -0.143 0.000 0.979 32 G CA 0.346 45.384 45.100 -0.103 0.000 0.663 32 G HN 1.411 nan 8.290 nan 0.000 0.533 33 V N 2.530 122.349 119.914 -0.158 0.000 2.607 33 V HA 0.475 4.638 4.120 0.070 0.000 0.289 33 V C 1.170 177.147 176.094 -0.195 0.000 1.053 33 V CA -0.597 61.590 62.300 -0.187 0.000 0.996 33 V CB 1.561 33.282 31.823 -0.169 0.000 0.995 33 V HN 0.315 nan 8.190 nan 0.000 0.476 34 M N 4.309 123.720 119.600 -0.316 0.000 2.217 34 M HA 0.319 4.841 4.480 0.070 0.000 0.352 34 M C -0.017 176.181 176.300 -0.170 0.000 1.376 34 M CA 0.701 55.761 55.300 -0.400 0.000 1.107 34 M CB 0.038 32.074 32.600 -0.940 0.000 1.723 34 M HN 0.661 nan 8.290 nan 0.000 0.461 35 E N 1.538 121.733 120.200 -0.008 0.000 2.241 35 E HA 0.237 4.629 4.350 0.070 0.000 0.263 35 E C -0.971 175.720 176.600 0.152 0.000 0.882 35 E CA -0.318 56.147 56.400 0.107 0.000 0.769 35 E CB 2.340 32.061 29.700 0.035 0.000 1.185 35 E HN 0.496 nan 8.360 nan 0.000 0.415 36 T N 2.253 116.921 114.554 0.189 0.000 2.851 36 T HA -0.009 4.383 4.350 0.070 0.000 0.298 36 T C -0.347 174.397 174.700 0.074 0.000 0.977 36 T CA -0.107 62.066 62.100 0.122 0.000 1.126 36 T CB 0.379 69.281 68.868 0.057 0.000 0.916 36 T HN 0.278 nan 8.240 nan 0.000 0.529 37 D N 3.514 123.951 120.400 0.061 0.000 2.325 37 D HA 0.126 4.808 4.640 0.070 0.000 0.251 37 D C 0.761 177.088 176.300 0.045 0.000 1.196 37 D CA -0.193 53.835 54.000 0.048 0.000 0.866 37 D CB 0.606 41.432 40.800 0.043 0.000 1.101 37 D HN 0.541 nan 8.370 nan 0.000 0.476 38 R N 3.358 123.884 120.500 0.043 0.000 2.427 38 R HA 0.091 4.473 4.340 0.070 0.000 0.262 38 R C 1.523 177.853 176.300 0.051 0.000 0.943 38 R CA -0.311 55.817 56.100 0.046 0.000 1.081 38 R CB 0.619 30.945 30.300 0.042 0.000 1.166 38 R HN 0.335 nan 8.270 nan 0.000 0.534 39 K N 1.623 122.050 120.400 0.046 0.000 2.020 39 K HA -0.201 4.161 4.320 0.070 0.000 0.212 39 K C 1.655 178.289 176.600 0.056 0.000 1.050 39 K CA 1.659 57.971 56.287 0.042 0.000 0.929 39 K CB 0.081 32.601 32.500 0.033 0.000 0.714 39 K HN 0.241 nan 8.250 nan 0.000 0.443 40 E N 0.086 120.336 120.200 0.084 0.000 2.047 40 E HA -0.150 4.242 4.350 0.070 0.000 0.191 40 E C 2.133 178.876 176.600 0.237 0.000 0.987 40 E CA 0.860 57.348 56.400 0.147 0.000 0.799 40 E CB -0.089 29.722 29.700 0.185 0.000 0.752 40 E HN 0.333 nan 8.360 nan 0.000 0.449 41 A N 1.658 124.581 122.820 0.172 0.000 1.883 41 A HA -0.244 4.118 4.320 0.070 0.000 0.217 41 A C 2.078 179.750 177.584 0.147 0.000 1.186 41 A CA 1.619 53.748 52.037 0.154 0.000 0.624 41 A CB -0.534 18.505 19.000 0.065 0.000 0.822 41 A HN 0.106 nan 8.150 nan 0.000 0.444 42 R N -0.335 120.221 120.500 0.092 0.000 2.105 42 R HA -0.131 4.251 4.340 0.070 0.000 0.239 42 R C 1.679 178.009 176.300 0.050 0.000 1.135 42 R CA 1.473 57.609 56.100 0.060 0.000 0.967 42 R CB -0.392 29.932 30.300 0.039 0.000 0.861 42 R HN 0.539 nan 8.270 nan 0.000 0.442 43 D N -0.183 120.242 120.400 0.040 0.000 2.097 43 D HA -0.159 4.524 4.640 0.070 0.000 0.197 43 D C 1.813 178.077 176.300 -0.061 0.000 0.984 43 D CA 1.388 55.363 54.000 -0.042 0.000 0.826 43 D CB -0.276 40.454 40.800 -0.116 0.000 0.973 43 D HN 0.252 nan 8.370 nan 0.000 0.460 44 Y N 1.089 121.379 120.300 -0.016 0.000 2.207 44 Y HA -0.123 4.469 4.550 0.070 0.000 0.287 44 Y C 2.538 178.422 175.900 -0.028 0.000 1.156 44 Y CA 0.657 58.742 58.100 -0.025 0.000 1.182 44 Y CB -0.321 38.121 38.460 -0.030 0.000 0.979 44 Y HN -0.054 nan 8.280 nan 0.000 0.521 45 L N -0.196 121.108 121.223 0.135 0.000 2.027 45 L HA -0.221 4.161 4.340 0.070 0.000 0.206 45 L C 2.517 179.405 176.870 0.031 0.000 1.074 45 L CA 1.535 56.413 54.840 0.063 0.000 0.745 45 L CB -0.507 41.581 42.059 0.048 0.000 0.898 45 L HN 0.108 nan 8.230 nan 0.000 0.433 46 K N 0.196 120.608 120.400 0.020 0.000 2.057 46 K HA -0.206 4.156 4.320 0.070 0.000 0.207 46 K C 2.391 178.986 176.600 -0.009 0.000 1.049 46 K CA 1.299 57.586 56.287 0.001 0.000 0.931 46 K CB 0.011 32.507 32.500 -0.006 0.000 0.714 46 K HN 0.093 nan 8.250 nan 0.000 0.440 47 R N -0.640 119.848 120.500 -0.020 0.000 2.115 47 R HA -0.064 4.319 4.340 0.070 0.000 0.226 47 R C 0.553 176.846 176.300 -0.012 0.000 1.100 47 R CA 1.201 57.281 56.100 -0.032 0.000 0.980 47 R CB 0.043 30.297 30.300 -0.076 0.000 0.875 47 R HN 0.482 nan 8.270 nan 0.000 0.445 48 G N 1.411 110.217 108.800 0.010 0.000 2.165 48 G HA2 -0.207 3.795 3.960 0.070 0.000 0.226 48 G HA3 -0.207 3.795 3.960 0.070 0.000 0.226 48 G C -0.513 174.402 174.900 0.025 0.000 1.035 48 G CA 0.229 45.337 45.100 0.014 0.000 0.744 48 G HN 0.439 nan 8.290 nan 0.000 0.501 49 D N 0.664 121.110 120.400 0.077 0.000 2.517 49 D HA 0.384 5.066 4.640 0.070 0.000 0.220 49 D C 1.665 178.025 176.300 0.100 0.000 1.158 49 D CA 0.449 54.521 54.000 0.121 0.000 0.992 49 D CB -0.012 40.921 40.800 0.221 0.000 1.058 49 D HN 0.272 nan 8.370 nan 0.000 0.516 50 G N 3.013 111.810 108.800 -0.004 0.000 2.625 50 G HA2 -0.199 3.803 3.960 0.070 0.000 0.214 50 G HA3 -0.199 3.803 3.960 0.070 0.000 0.214 50 G C 1.019 175.842 174.900 -0.129 0.000 1.132 50 G CA 0.001 45.050 45.100 -0.086 0.000 0.782 50 G HN 0.329 nan 8.290 nan 0.000 0.538 51 K N 1.679 122.038 120.400 -0.068 0.000 2.187 51 K HA 0.301 4.663 4.320 0.070 0.000 0.242 51 K C -0.911 175.635 176.600 -0.091 0.000 1.179 51 K CA 0.044 56.289 56.287 -0.070 0.000 1.097 51 K CB -0.256 32.233 32.500 -0.019 0.000 1.634 51 K HN 0.097 nan 8.250 nan 0.000 0.335 52 T N -0.258 114.187 114.554 -0.183 0.000 3.012 52 T HA 0.193 4.585 4.350 0.070 0.000 0.330 52 T C 0.621 175.175 174.700 -0.244 0.000 1.321 52 T CA -0.885 61.023 62.100 -0.320 0.000 1.067 52 T CB 1.744 70.220 68.868 -0.653 0.000 1.235 52 T HN 0.314 nan 8.240 nan 0.000 0.479 53 G N 1.014 109.695 108.800 -0.199 0.000 2.939 53 G HA2 0.285 4.288 3.960 0.070 0.000 0.210 53 G HA3 0.285 4.288 3.960 0.070 0.000 0.210 53 G C 0.532 175.356 174.900 -0.126 0.000 1.160 53 G CA -0.154 44.877 45.100 -0.115 0.000 0.770 53 G HN 0.618 nan 8.290 nan 0.000 0.543 54 L N 1.721 122.825 121.223 -0.199 0.000 2.483 54 L HA 0.111 4.493 4.340 0.070 0.000 0.276 54 L C 0.588 177.391 176.870 -0.111 0.000 1.213 54 L CA -0.307 54.444 54.840 -0.149 0.000 0.843 54 L CB 0.610 42.547 42.059 -0.204 0.000 1.107 54 L HN -0.019 nan 8.230 nan 0.000 0.487 55 S N 0.710 116.385 115.700 -0.041 0.000 2.549 55 S HA 0.028 4.540 4.470 0.070 0.000 0.283 55 S C 1.147 175.745 174.600 -0.003 0.000 1.320 55 S CA -0.637 57.566 58.200 0.005 0.000 1.058 55 S CB 1.342 64.563 63.200 0.036 0.000 0.882 55 S HN 0.545 nan 8.310 nan 0.000 0.498 56 V N 0.568 120.496 119.914 0.023 0.000 3.217 56 V HA 0.150 4.312 4.120 0.070 0.000 0.264 56 V C 0.662 176.793 176.094 0.061 0.000 1.135 56 V CA 0.874 63.194 62.300 0.034 0.000 1.142 56 V CB -1.417 30.455 31.823 0.082 0.000 0.754 56 V HN 0.834 nan 8.190 nan 0.000 0.484 57 S N 0.000 115.745 115.700 0.076 0.000 2.661 57 S HA 0.464 4.976 4.470 0.070 0.000 0.268 57 S C 0.165 174.801 174.600 0.060 0.000 1.162 57 S CA -0.599 57.640 58.200 0.065 0.000 0.817 57 S CB 1.277 64.521 63.200 0.073 0.000 1.141 57 S HN 0.369 nan 8.310 nan 0.000 0.477 58 R N 0.199 120.728 120.500 0.048 0.000 2.319 58 R HA 0.260 4.642 4.340 0.070 0.000 0.204 58 R C 1.628 177.955 176.300 0.045 0.000 0.954 58 R CA 0.552 56.667 56.100 0.027 0.000 1.066 58 R CB -0.711 29.608 30.300 0.032 0.000 0.991 58 R HN 0.699 nan 8.270 nan 0.000 0.486 59 G N 1.045 109.922 108.800 0.128 0.000 2.430 59 G HA2 -0.184 3.818 3.960 0.070 0.000 0.216 59 G HA3 -0.184 3.818 3.960 0.070 0.000 0.216 59 G C 1.221 176.319 174.900 0.330 0.000 1.146 59 G CA 0.649 45.937 45.100 0.314 0.000 0.793 59 G HN 0.185 nan 8.290 nan 0.000 0.537 60 T N 2.090 116.755 114.554 0.184 0.000 2.607 60 T HA -0.148 4.244 4.350 0.070 0.000 0.267 60 T C 2.821 177.372 174.700 -0.248 0.000 1.049 60 T CA 1.852 63.971 62.100 0.031 0.000 1.162 60 T CB -0.568 68.362 68.868 0.103 0.000 0.863 60 T HN 0.365 nan 8.240 nan 0.000 0.424 61 A N 1.940 124.601 122.820 -0.264 0.000 1.892 61 A HA -0.218 4.144 4.320 0.070 0.000 0.218 61 A C 2.265 179.523 177.584 -0.543 0.000 1.188 61 A CA 2.040 53.782 52.037 -0.492 0.000 0.631 61 A CB -0.613 17.919 19.000 -0.780 0.000 0.822 61 A HN 0.540 nan 8.150 nan 0.000 0.447 62 K N -0.642 119.510 120.400 -0.414 0.000 2.044 62 K HA -0.120 4.242 4.320 0.070 0.000 0.210 62 K C 1.986 178.424 176.600 -0.271 0.000 1.049 62 K CA 1.525 57.692 56.287 -0.200 0.000 0.927 62 K CB -0.398 32.110 32.500 0.014 0.000 0.713 62 K HN 0.476 nan 8.250 nan 0.000 0.443 63 L N 0.415 121.307 121.223 -0.552 0.000 2.072 63 L HA -0.151 4.231 4.340 0.070 0.000 0.205 63 L C 2.490 178.885 176.870 -0.793 0.000 1.079 63 L CA 1.040 55.336 54.840 -0.907 0.000 0.752 63 L CB -0.504 40.748 42.059 -1.345 0.000 0.906 63 L HN 0.226 nan 8.230 nan 0.000 0.436 64 A N -0.308 121.949 122.820 -0.938 0.000 1.859 64 A HA -0.330 4.033 4.320 0.070 0.000 0.217 64 A C 1.979 179.433 177.584 -0.217 0.000 1.198 64 A CA 2.118 53.717 52.037 -0.731 0.000 0.629 64 A CB -1.426 17.310 19.000 -0.440 0.000 0.830 64 A HN 0.690 nan 8.150 nan 0.000 0.446 65 W N -0.323 120.839 121.300 -0.231 0.000 2.342 65 W HA -0.215 4.456 4.660 0.019 0.000 0.297 65 W C 2.175 178.685 176.519 -0.016 0.000 1.213 65 W CA 2.379 59.702 57.345 -0.036 0.000 1.251 65 W CB -0.230 29.305 29.460 0.126 0.000 1.136 65 W HN 0.363 nan 8.180 nan 0.000 0.526 66 M N 0.451 120.139 119.600 0.146 0.000 2.067 66 M HA -0.208 4.314 4.480 0.070 0.000 0.260 66 M C 1.913 178.145 176.300 -0.113 0.000 1.069 66 M CA 2.252 57.613 55.300 0.101 0.000 1.117 66 M CB -0.429 32.154 32.600 -0.028 0.000 1.334 66 M HN -0.113 nan 8.290 nan 0.000 0.407 67 E N -0.417 119.683 120.200 -0.167 0.000 2.107 67 E HA -0.192 4.200 4.350 0.070 0.000 0.191 67 E C 1.768 178.268 176.600 -0.166 0.000 0.982 67 E CA 1.400 57.719 56.400 -0.136 0.000 0.809 67 E CB -0.142 29.554 29.700 -0.007 0.000 0.756 67 E HN 0.688 nan 8.360 nan 0.000 0.459 68 E N 0.072 120.165 120.200 -0.178 0.000 2.274 68 E HA -0.170 4.222 4.350 0.070 0.000 0.194 68 E C 1.956 178.368 176.600 -0.314 0.000 0.996 68 E CA 0.752 57.042 56.400 -0.184 0.000 0.840 68 E CB 0.028 29.657 29.700 -0.119 0.000 0.772 68 E HN 0.007 nan 8.360 nan 0.000 0.491 69 R N -0.103 120.098 120.500 -0.499 0.000 2.290 69 R HA 0.130 4.512 4.340 0.070 0.000 0.197 69 R C 0.519 176.343 176.300 -0.793 0.000 0.913 69 R CA 0.744 56.435 56.100 -0.682 0.000 1.040 69 R CB 0.655 30.362 30.300 -0.988 0.000 0.992 69 R HN 0.315 nan 8.270 nan 0.000 0.500 70 G N 0.065 108.483 108.800 -0.637 0.000 2.270 70 G HA2 -0.252 3.750 3.960 0.070 0.000 0.224 70 G HA3 -0.252 3.750 3.960 0.070 0.000 0.224 70 G C -0.034 174.572 174.900 -0.490 0.000 1.079 70 G CA -0.074 44.748 45.100 -0.464 0.000 0.807 70 G HN 0.415 nan 8.290 nan 0.000 0.492 71 Y N -0.962 119.231 120.300 -0.179 0.000 2.482 71 Y HA 0.425 5.004 4.550 0.048 0.000 0.270 71 Y C 1.327 177.117 175.900 -0.184 0.000 1.152 71 Y CA 0.366 58.377 58.100 -0.149 0.000 1.292 71 Y CB 0.726 39.126 38.460 -0.100 0.000 1.070 71 Y HN 0.463 nan 8.280 nan 0.000 0.528 72 V N -2.269 117.595 119.914 -0.083 0.000 3.120 72 V HA 0.413 4.575 4.120 0.070 0.000 0.303 72 V C -0.903 175.116 176.094 -0.125 0.000 1.238 72 V CA -1.340 60.882 62.300 -0.130 0.000 1.008 72 V CB 2.518 34.261 31.823 -0.134 0.000 1.064 72 V HN -0.190 nan 8.190 nan 0.000 0.434 73 E N 2.900 123.027 120.200 -0.122 0.000 2.183 73 E HA 0.459 4.851 4.350 0.070 0.000 0.250 73 E C -0.990 175.559 176.600 -0.086 0.000 0.901 73 E CA -0.312 56.021 56.400 -0.111 0.000 0.741 73 E CB 1.768 31.393 29.700 -0.126 0.000 1.182 73 E HN 0.670 nan 8.360 nan 0.000 0.425 74 L N 2.942 124.129 121.223 -0.060 0.000 2.407 74 L HA 0.228 4.610 4.340 0.070 0.000 0.282 74 L C 0.251 177.110 176.870 -0.018 0.000 1.110 74 L CA 0.381 55.200 54.840 -0.034 0.000 0.863 74 L CB -0.074 41.975 42.059 -0.016 0.000 1.207 74 L HN 0.183 nan 8.230 nan 0.000 0.454 75 T N 1.372 115.917 114.554 -0.015 0.000 2.916 75 T HA 0.660 5.052 4.350 0.070 0.000 0.305 75 T C 0.435 175.141 174.700 0.010 0.000 1.119 75 T CA 0.092 62.200 62.100 0.014 0.000 1.008 75 T CB 2.067 70.921 68.868 -0.025 0.000 1.129 75 T HN 0.909 nan 8.240 nan 0.000 0.480 76 G N 2.528 111.341 108.800 0.021 0.000 2.574 76 G HA2 -0.240 3.762 3.960 0.070 0.000 0.286 76 G HA3 -0.240 3.762 3.960 0.070 0.000 0.286 76 G C -0.429 174.469 174.900 -0.002 0.000 1.212 76 G CA -0.310 44.795 45.100 0.008 0.000 0.979 76 G HN 0.864 nan 8.290 nan 0.000 0.557 77 R N -0.289 120.214 120.500 0.006 0.000 2.340 77 R HA 0.486 4.868 4.340 0.070 0.000 0.300 77 R C -0.653 175.656 176.300 0.014 0.000 1.069 77 R CA -0.325 55.781 56.100 0.009 0.000 0.984 77 R CB 1.477 31.795 30.300 0.030 0.000 1.003 77 R HN 0.358 nan 8.270 nan 0.000 0.459 78 V N 4.425 124.341 119.914 0.003 0.000 2.380 78 V HA 0.167 4.329 4.120 0.070 0.000 0.286 78 V C -0.084 176.013 176.094 0.006 0.000 1.015 78 V CA -0.778 61.524 62.300 0.004 0.000 0.834 78 V CB 1.872 33.694 31.823 -0.001 0.000 1.009 78 V HN 0.457 nan 8.190 nan 0.000 0.428 79 V N 3.774 123.687 119.914 -0.002 0.000 2.461 79 V HA 0.301 4.463 4.120 0.070 0.000 0.275 79 V C 0.032 176.102 176.094 -0.041 0.000 1.047 79 V CA -0.123 62.166 62.300 -0.019 0.000 0.955 79 V CB 1.677 33.404 31.823 -0.159 0.000 0.988 79 V HN 0.888 nan 8.190 nan 0.000 0.471 80 D N 5.360 125.782 120.400 0.037 0.000 2.505 80 D HA 0.234 4.916 4.640 0.070 0.000 0.242 80 D C -0.339 175.998 176.300 0.062 0.000 1.136 80 D CA -0.505 53.533 54.000 0.064 0.000 0.954 80 D CB 0.397 41.261 40.800 0.106 0.000 1.002 80 D HN 0.141 nan 8.370 nan 0.000 0.512 81 L N 2.364 123.545 121.223 -0.070 0.000 2.477 81 L HA 0.317 4.699 4.340 0.070 0.000 0.272 81 L C 1.549 178.387 176.870 -0.054 0.000 1.157 81 L CA 0.364 55.142 54.840 -0.104 0.000 0.889 81 L CB -0.260 41.623 42.059 -0.293 0.000 1.158 81 L HN 0.707 nan 8.230 nan 0.000 0.473 82 G N 2.913 111.716 108.800 0.005 0.000 2.422 82 G HA2 -0.268 3.734 3.960 0.070 0.000 0.290 82 G HA3 -0.268 3.734 3.960 0.070 0.000 0.290 82 G C 0.797 175.676 174.900 -0.035 0.000 1.059 82 G CA 0.104 45.200 45.100 -0.005 0.000 1.242 82 G HN 1.052 nan 8.290 nan 0.000 0.520 83 C N 0.361 119.678 119.300 0.029 0.000 2.618 83 C HA 0.592 5.094 4.460 0.070 0.000 0.264 83 C C 2.647 177.643 174.990 0.010 0.000 1.334 83 C CA 0.483 59.521 59.018 0.032 0.000 1.731 83 C CB -1.084 26.746 27.740 0.149 0.000 1.852 83 C HN 2.409 nan 8.230 nan 0.000 0.566 84 G N 2.083 110.882 108.800 -0.003 0.000 2.702 84 G HA2 -0.393 3.609 3.960 0.070 0.000 0.342 84 G HA3 -0.393 3.609 3.960 0.070 0.000 0.342 84 G C 1.185 176.068 174.900 -0.029 0.000 1.258 84 G CA 1.151 46.241 45.100 -0.016 0.000 0.990 84 G HN 0.585 nan 8.290 nan 0.000 0.548 85 R N 1.818 122.310 120.500 -0.014 0.000 2.236 85 R HA 0.296 4.679 4.340 0.070 0.000 0.208 85 R C 2.070 178.402 176.300 0.054 0.000 1.036 85 R CA 1.146 57.240 56.100 -0.010 0.000 1.001 85 R CB -0.073 30.241 30.300 0.024 0.000 0.896 85 R HN 1.779 nan 8.270 nan 0.000 0.464 86 G N -0.756 108.126 108.800 0.136 0.000 2.163 86 G HA2 -0.213 3.789 3.960 0.070 0.000 0.213 86 G HA3 -0.213 3.789 3.960 0.070 0.000 0.213 86 G C 0.841 175.980 174.900 0.399 0.000 0.991 86 G CA 0.006 45.282 45.100 0.294 0.000 0.653 86 G HN 0.441 nan 8.290 nan 0.000 0.518 87 G N -0.122 108.885 108.800 0.344 0.000 2.469 87 G HA2 -0.152 3.850 3.960 0.070 0.000 0.219 87 G HA3 -0.152 3.850 3.960 0.070 0.000 0.219 87 G C 1.456 176.661 174.900 0.508 0.000 1.150 87 G CA 1.776 47.110 45.100 0.391 0.000 0.763 87 G HN 0.453 nan 8.290 nan 0.000 0.561 88 W N 1.240 122.633 121.300 0.155 0.000 2.407 88 W HA 0.114 4.815 4.660 0.069 0.000 0.305 88 W C 3.050 179.667 176.519 0.164 0.000 1.196 88 W CA 0.889 58.321 57.345 0.143 0.000 1.311 88 W CB -0.981 28.530 29.460 0.087 0.000 1.135 88 W HN 0.166 nan 8.180 nan 0.000 0.514 89 S N -0.559 115.346 115.700 0.342 0.000 2.359 89 S HA -0.260 4.252 4.470 0.070 0.000 0.224 89 S C 1.670 176.315 174.600 0.075 0.000 1.035 89 S CA 1.677 59.944 58.200 0.112 0.000 1.018 89 S CB -1.050 62.129 63.200 -0.035 0.000 0.876 89 S HN 0.289 nan 8.310 nan 0.000 0.448 90 Y N -0.484 119.955 120.300 0.230 0.000 2.274 90 Y HA -0.177 4.415 4.550 0.069 0.000 0.290 90 Y C 2.339 178.338 175.900 0.164 0.000 1.145 90 Y CA 1.367 59.581 58.100 0.191 0.000 1.203 90 Y CB -0.277 38.312 38.460 0.216 0.000 0.984 90 Y HN 0.307 nan 8.280 nan 0.000 0.533 91 Y N 0.036 120.475 120.300 0.232 0.000 2.153 91 Y HA -0.206 4.388 4.550 0.073 0.000 0.289 91 Y C 2.457 178.394 175.900 0.062 0.000 1.127 91 Y CA 1.143 59.311 58.100 0.114 0.000 1.131 91 Y CB -0.790 37.688 38.460 0.030 0.000 0.995 91 Y HN 0.020 nan 8.280 nan 0.000 0.505 92 A N 0.763 123.653 122.820 0.117 0.000 1.927 92 A HA -0.277 4.085 4.320 0.070 0.000 0.220 92 A C 2.388 179.920 177.584 -0.088 0.000 1.185 92 A CA 2.407 54.441 52.037 -0.005 0.000 0.639 92 A CB -1.607 17.425 19.000 0.055 0.000 0.820 92 A HN 0.657 nan 8.150 nan 0.000 0.451 93 A N 0.104 122.894 122.820 -0.051 0.000 1.930 93 A HA -0.047 4.315 4.320 0.070 0.000 0.217 93 A C 2.383 179.908 177.584 -0.099 0.000 1.175 93 A CA 2.093 54.084 52.037 -0.076 0.000 0.627 93 A CB -0.939 18.041 19.000 -0.033 0.000 0.815 93 A HN 1.134 nan 8.150 nan 0.000 0.443 94 S N -0.480 115.176 115.700 -0.073 0.000 2.595 94 S HA 0.036 4.548 4.470 0.070 0.000 0.235 94 S C 0.792 175.355 174.600 -0.062 0.000 0.974 94 S CA -0.096 58.104 58.200 0.000 0.000 0.942 94 S CB -0.175 63.038 63.200 0.021 0.000 0.766 94 S HN 0.402 nan 8.310 nan 0.000 0.536 95 R N 1.662 122.061 120.500 -0.168 0.000 2.368 95 R HA 0.355 4.737 4.340 0.070 0.000 0.302 95 R C -2.072 174.181 176.300 -0.078 0.000 1.002 95 R CA -2.324 53.683 56.100 -0.154 0.000 0.929 95 R CB 0.345 30.517 30.300 -0.213 0.000 1.073 95 R HN 0.098 nan 8.270 nan 0.000 0.464 96 P HA -0.141 nan 4.420 nan 0.000 0.214 96 P C 0.618 177.812 177.300 -0.178 0.000 1.163 96 P CA 1.386 64.413 63.100 -0.122 0.000 0.889 96 P CB 0.105 31.707 31.700 -0.164 0.000 0.790 97 H N -1.607 117.428 119.070 -0.058 0.000 2.543 97 H HA 0.151 4.750 4.556 0.071 0.000 0.269 97 H C 0.073 175.366 175.328 -0.058 0.000 1.005 97 H CA 0.133 56.149 56.048 -0.054 0.000 1.146 97 H CB -0.134 29.599 29.762 -0.049 0.000 1.353 97 H HN 0.018 nan 8.280 nan 0.000 0.595 98 V N 1.998 121.915 119.914 0.005 0.000 2.407 98 V HA 0.051 4.213 4.120 0.070 0.000 0.278 98 V C 0.979 177.039 176.094 -0.058 0.000 1.037 98 V CA -0.153 62.132 62.300 -0.026 0.000 0.900 98 V CB 1.908 33.701 31.823 -0.050 0.000 0.983 98 V HN 0.245 nan 8.190 nan 0.000 0.459 99 M N 1.537 121.108 119.600 -0.048 0.000 2.299 99 M HA 0.242 4.764 4.480 0.070 0.000 0.238 99 M C 0.499 176.751 176.300 -0.080 0.000 1.174 99 M CA 0.918 56.181 55.300 -0.062 0.000 1.191 99 M CB 0.225 32.801 32.600 -0.040 0.000 1.207 99 M HN 0.586 nan 8.290 nan 0.000 0.462 100 D N 0.392 120.754 120.400 -0.064 0.000 2.342 100 D HA 0.450 5.133 4.640 0.070 0.000 0.243 100 D C -1.596 174.658 176.300 -0.078 0.000 1.019 100 D CA -0.207 53.745 54.000 -0.078 0.000 0.864 100 D CB 2.958 43.724 40.800 -0.057 0.000 1.315 100 D HN -0.101 nan 8.370 nan 0.000 0.468 101 V N 3.921 123.763 119.914 -0.120 0.000 2.380 101 V HA 0.358 4.520 4.120 0.070 0.000 0.286 101 V C -0.236 175.747 176.094 -0.185 0.000 1.015 101 V CA -0.728 61.493 62.300 -0.132 0.000 0.834 101 V CB 1.341 33.067 31.823 -0.162 0.000 1.009 101 V HN 0.388 nan 8.190 nan 0.000 0.428 102 R N 3.344 123.776 120.500 -0.114 0.000 2.202 102 R HA 0.723 5.105 4.340 0.070 0.000 0.334 102 R C 0.071 176.247 176.300 -0.206 0.000 1.036 102 R CA 0.128 56.120 56.100 -0.180 0.000 0.878 102 R CB 1.390 31.710 30.300 0.034 0.000 1.067 102 R HN 0.829 nan 8.270 nan 0.000 0.457 103 A N 3.683 126.272 122.820 -0.384 0.000 2.304 103 A HA 0.634 4.996 4.320 0.070 0.000 0.323 103 A C -1.277 176.145 177.584 -0.270 0.000 1.195 103 A CA -0.528 51.395 52.037 -0.190 0.000 0.826 103 A CB 0.488 19.408 19.000 -0.133 0.000 1.184 103 A HN 0.660 nan 8.150 nan 0.000 0.496 104 Y N 0.306 120.644 120.300 0.064 0.000 2.462 104 Y HA 0.787 5.379 4.550 0.069 0.000 0.346 104 Y C 0.601 176.537 175.900 0.060 0.000 0.976 104 Y CA -0.199 57.941 58.100 0.067 0.000 1.044 104 Y CB 2.846 41.327 38.460 0.035 0.000 1.230 104 Y HN 0.813 nan 8.280 nan 0.000 0.455 105 T N 0.957 115.637 114.554 0.211 0.000 2.686 105 T HA 0.349 4.741 4.350 0.070 0.000 0.308 105 T C -0.065 174.704 174.700 0.115 0.000 1.667 105 T CA -0.521 61.661 62.100 0.137 0.000 0.987 105 T CB 0.582 69.509 68.868 0.098 0.000 1.652 105 T HN 0.581 nan 8.240 nan 0.000 0.496 106 L N 1.643 122.925 121.223 0.097 0.000 2.013 106 L HA 0.363 4.745 4.340 0.070 0.000 0.204 106 L C 2.064 178.962 176.870 0.047 0.000 1.081 106 L CA 0.859 55.730 54.840 0.052 0.000 0.751 106 L CB -0.705 41.343 42.059 -0.020 0.000 0.901 106 L HN 1.097 nan 8.230 nan 0.000 0.440 107 G N -0.464 108.383 108.800 0.079 0.000 2.295 107 G HA2 -0.194 3.808 3.960 0.070 0.000 0.287 107 G HA3 -0.194 3.808 3.960 0.070 0.000 0.287 107 G C 0.284 175.210 174.900 0.043 0.000 1.055 107 G CA 0.370 45.509 45.100 0.064 0.000 0.922 107 G HN 0.167 nan 8.290 nan 0.000 0.503 108 V N -0.673 119.260 119.914 0.032 0.000 3.240 108 V HA 0.556 4.718 4.120 0.070 0.000 0.218 108 V C 1.951 178.046 176.094 0.002 0.000 1.190 108 V CA 1.367 63.660 62.300 -0.012 0.000 1.280 108 V CB 0.121 31.906 31.823 -0.063 0.000 1.244 108 V HN 0.877 nan 8.190 nan 0.000 0.512 109 G N -0.390 108.395 108.800 -0.025 0.000 3.963 109 G HA2 0.479 4.481 3.960 0.070 0.000 0.315 109 G HA3 0.479 4.481 3.960 0.070 0.000 0.315 109 G C 0.913 175.898 174.900 0.142 0.000 1.254 109 G CA 0.400 45.517 45.100 0.028 0.000 1.395 109 G HN 1.127 nan 8.290 nan 0.000 0.538 110 G N 0.752 109.626 108.800 0.123 0.000 2.143 110 G HA2 -0.252 3.750 3.960 0.070 0.000 0.248 110 G HA3 -0.252 3.750 3.960 0.070 0.000 0.248 110 G C 0.256 175.245 174.900 0.149 0.000 0.991 110 G CA 0.059 45.229 45.100 0.117 0.000 0.689 110 G HN 0.762 nan 8.290 nan 0.000 0.522 111 H N 0.870 119.942 119.070 0.002 0.000 2.467 111 H HA 0.249 4.847 4.556 0.071 0.000 0.331 111 H C 0.207 175.530 175.328 -0.007 0.000 1.120 111 H CA -0.800 55.249 56.048 0.001 0.000 1.270 111 H CB 0.869 30.635 29.762 0.007 0.000 1.466 111 H HN 0.322 nan 8.280 nan 0.000 0.504 112 E N 2.449 122.667 120.200 0.030 0.000 2.558 112 E HA -0.005 4.387 4.350 0.070 0.000 0.255 112 E C -0.255 176.349 176.600 0.006 0.000 0.968 112 E CA 0.103 56.504 56.400 0.002 0.000 0.939 112 E CB 0.823 30.507 29.700 -0.026 0.000 0.921 112 E HN 0.195 nan 8.360 nan 0.000 0.477 113 V N 5.702 125.604 119.914 -0.020 0.000 2.439 113 V HA 0.165 4.327 4.120 0.070 0.000 0.282 113 V C -2.048 173.966 176.094 -0.133 0.000 1.039 113 V CA -2.081 60.185 62.300 -0.057 0.000 0.913 113 V CB 1.318 33.114 31.823 -0.044 0.000 0.983 113 V HN 0.506 nan 8.190 nan 0.000 0.460 114 P HA 0.051 nan 4.420 nan 0.000 0.260 114 P C -0.454 176.614 177.300 -0.387 0.000 1.172 114 P CA 0.349 63.121 63.100 -0.546 0.000 0.760 114 P CB 0.233 31.282 31.700 -1.085 0.000 0.773 115 R N 3.583 123.945 120.500 -0.229 0.000 2.221 115 R HA 0.354 4.736 4.340 0.070 0.000 0.327 115 R C -0.063 176.260 176.300 0.039 0.000 1.033 115 R CA -0.934 55.126 56.100 -0.066 0.000 0.887 115 R CB 0.526 30.827 30.300 0.002 0.000 1.057 115 R HN 0.405 nan 8.270 nan 0.000 0.455 116 I N 2.010 122.586 120.570 0.009 0.000 2.441 116 I HA 0.141 4.353 4.170 0.070 0.000 0.287 116 I C 0.439 176.554 176.117 -0.003 0.000 1.049 116 I CA 0.903 62.254 61.300 0.085 0.000 1.381 116 I CB 1.493 39.509 38.000 0.027 0.000 1.409 116 I HN 0.520 nan 8.210 nan 0.000 0.523 117 T N 4.583 119.124 114.554 -0.021 0.000 2.886 117 T HA 0.234 4.626 4.350 0.070 0.000 0.330 117 T C -0.104 174.374 174.700 -0.370 0.000 1.488 117 T CA -0.660 61.303 62.100 -0.229 0.000 1.054 117 T CB 1.388 70.037 68.868 -0.366 0.000 1.348 117 T HN 0.522 nan 8.240 nan 0.000 0.489 118 E N 0.979 120.918 120.200 -0.436 0.000 2.349 118 E HA 0.190 4.582 4.350 0.070 0.000 0.201 118 E C 0.378 176.965 176.600 -0.023 0.000 1.087 118 E CA -0.200 55.856 56.400 -0.573 0.000 1.128 118 E CB 0.509 29.960 29.700 -0.415 0.000 1.188 118 E HN 0.409 nan 8.360 nan 0.000 0.445 119 S N 0.614 116.290 115.700 -0.040 0.000 2.563 119 S HA -0.122 4.390 4.470 0.070 0.000 0.284 119 S C -0.058 174.772 174.600 0.383 0.000 1.331 119 S CA -0.440 57.807 58.200 0.078 0.000 1.047 119 S CB 0.247 63.332 63.200 -0.191 0.000 0.859 119 S HN 0.356 nan 8.310 nan 0.000 0.514 120 Y N 3.969 124.371 120.300 0.171 0.000 2.828 120 Y HA 0.350 4.942 4.550 0.069 0.000 0.364 120 Y C 1.303 177.269 175.900 0.110 0.000 1.277 120 Y CA 1.062 59.245 58.100 0.138 0.000 1.713 120 Y CB -0.697 37.792 38.460 0.048 0.000 1.278 120 Y HN 0.925 nan 8.280 nan 0.000 0.502 121 G N 4.873 113.513 108.800 -0.266 0.000 2.273 121 G HA2 -0.267 3.736 3.960 0.070 0.000 0.162 121 G HA3 -0.267 3.736 3.960 0.070 0.000 0.162 121 G C 0.913 175.715 174.900 -0.163 0.000 1.006 121 G CA -0.045 44.854 45.100 -0.335 0.000 0.704 121 G HN 0.804 nan 8.290 nan 0.000 0.487 122 W N 2.404 123.713 121.300 0.015 0.000 2.387 122 W HA -0.194 4.507 4.660 0.069 0.000 0.272 122 W C 1.468 177.970 176.519 -0.028 0.000 1.224 122 W CA 1.302 58.699 57.345 0.086 0.000 1.210 122 W CB -1.131 28.475 29.460 0.243 0.000 1.125 122 W HN 0.601 nan 8.180 nan 0.000 0.572 123 N N 2.664 120.933 118.700 -0.719 0.000 2.244 123 N HA -0.178 4.604 4.740 0.070 0.000 0.183 123 N C 1.706 177.029 175.510 -0.311 0.000 1.016 123 N CA 2.017 54.679 53.050 -0.646 0.000 0.866 123 N CB -0.979 36.989 38.487 -0.865 0.000 0.980 123 N HN 0.337 nan 8.380 nan 0.000 0.430 124 I N -1.609 118.791 120.570 -0.283 0.000 3.812 124 I HA 0.245 4.457 4.170 0.070 0.000 0.320 124 I C -0.319 175.672 176.117 -0.209 0.000 1.276 124 I CA -0.441 60.730 61.300 -0.213 0.000 1.164 124 I CB -0.008 37.872 38.000 -0.200 0.000 1.009 124 I HN -0.118 nan 8.210 nan 0.000 0.431 125 V N 1.835 121.609 119.914 -0.234 0.000 2.509 125 V HA 0.352 4.514 4.120 0.070 0.000 0.284 125 V C -0.022 175.834 176.094 -0.396 0.000 1.047 125 V CA -0.329 61.741 62.300 -0.383 0.000 0.952 125 V CB 1.279 32.785 31.823 -0.528 0.000 0.988 125 V HN 0.242 nan 8.190 nan 0.000 0.469 126 K N 4.525 124.640 120.400 -0.474 0.000 2.604 126 K HA 0.503 4.865 4.320 0.070 0.000 0.247 126 K C -1.107 175.225 176.600 -0.448 0.000 0.956 126 K CA -0.269 55.803 56.287 -0.358 0.000 0.896 126 K CB 0.619 32.996 32.500 -0.205 0.000 1.131 126 K HN 0.382 nan 8.250 nan 0.000 0.440 127 F N 2.510 122.373 119.950 -0.144 0.000 2.410 127 F HA 0.435 5.003 4.527 0.069 0.000 0.334 127 F C 0.801 176.498 175.800 -0.173 0.000 1.134 127 F CA -0.104 57.794 58.000 -0.169 0.000 1.227 127 F CB 0.896 39.839 39.000 -0.096 0.000 1.194 127 F HN 0.039 nan 8.300 nan 0.000 0.571 128 K N 1.785 122.188 120.400 0.006 0.000 2.507 128 K HA 0.418 4.780 4.320 0.070 0.000 0.251 128 K C -1.097 175.552 176.600 0.082 0.000 0.943 128 K CA -0.503 55.795 56.287 0.018 0.000 0.794 128 K CB 2.179 34.660 32.500 -0.032 0.000 1.188 128 K HN 0.607 nan 8.250 nan 0.000 0.428 129 S N 0.911 116.657 115.700 0.077 0.000 2.758 129 S HA 0.449 4.961 4.470 0.070 0.000 0.292 129 S C -0.216 174.429 174.600 0.074 0.000 1.131 129 S CA -0.957 57.284 58.200 0.068 0.000 0.997 129 S CB 0.817 64.037 63.200 0.033 0.000 1.111 129 S HN 0.591 nan 8.310 nan 0.000 0.552 130 R N -0.678 119.858 120.500 0.059 0.000 3.264 130 R HA -0.118 4.264 4.340 0.070 0.000 0.251 130 R C -1.482 174.866 176.300 0.079 0.000 0.971 130 R CA 0.036 56.166 56.100 0.051 0.000 0.658 130 R CB -2.222 28.102 30.300 0.040 0.000 1.095 130 R HN 0.290 nan 8.270 nan 0.000 0.443 131 V N 0.401 120.376 119.914 0.102 0.000 2.638 131 V HA 0.231 4.393 4.120 0.070 0.000 0.306 131 V C -0.263 175.896 176.094 0.108 0.000 1.052 131 V CA -0.833 61.548 62.300 0.135 0.000 0.885 131 V CB 2.313 34.286 31.823 0.249 0.000 0.999 131 V HN 0.161 nan 8.190 nan 0.000 0.424 132 D N 3.372 123.827 120.400 0.092 0.000 2.373 132 D HA 0.368 5.050 4.640 0.070 0.000 0.227 132 D C 1.196 177.549 176.300 0.088 0.000 1.091 132 D CA -0.524 53.538 54.000 0.103 0.000 0.840 132 D CB 1.228 42.089 40.800 0.102 0.000 1.060 132 D HN 0.540 nan 8.370 nan 0.000 0.502 133 I N 1.281 121.876 120.570 0.042 0.000 2.335 133 I HA -0.205 4.007 4.170 0.070 0.000 0.251 133 I C 1.082 177.170 176.117 -0.049 0.000 1.129 133 I CA 1.064 62.326 61.300 -0.063 0.000 1.402 133 I CB -0.494 37.405 38.000 -0.168 0.000 1.069 133 I HN 0.327 nan 8.210 nan 0.000 0.424 134 H N 1.246 120.353 119.070 0.061 0.000 2.521 134 H HA -0.051 4.547 4.556 0.070 0.000 0.286 134 H C 2.069 177.427 175.328 0.051 0.000 1.034 134 H CA 1.819 57.906 56.048 0.064 0.000 1.278 134 H CB -0.087 29.701 29.762 0.043 0.000 1.386 134 H HN 0.616 nan 8.280 nan 0.000 0.567 135 T N -2.416 112.221 114.554 0.139 0.000 3.003 135 T HA 0.123 4.515 4.350 0.070 0.000 0.261 135 T C 0.652 175.374 174.700 0.037 0.000 1.003 135 T CA -0.415 61.731 62.100 0.076 0.000 0.917 135 T CB 0.142 69.049 68.868 0.065 0.000 1.084 135 T HN 0.055 nan 8.240 nan 0.000 0.522 136 L N 4.933 126.178 121.223 0.037 0.000 2.562 136 L HA 0.277 4.659 4.340 0.070 0.000 0.271 136 L C -2.064 174.786 176.870 -0.034 0.000 1.167 136 L CA -1.189 53.648 54.840 -0.006 0.000 0.917 136 L CB 0.291 42.299 42.059 -0.085 0.000 1.187 136 L HN 0.104 nan 8.230 nan 0.000 0.482 137 P HA -0.026 nan 4.420 nan 0.000 0.264 137 P C -0.349 176.760 177.300 -0.317 0.000 1.183 137 P CA -0.215 62.795 63.100 -0.151 0.000 0.763 137 P CB 0.417 32.060 31.700 -0.094 0.000 0.807 138 V N 3.916 123.506 119.914 -0.540 0.000 2.599 138 V HA -0.026 4.136 4.120 0.070 0.000 0.300 138 V C 1.026 176.700 176.094 -0.700 0.000 1.034 138 V CA 0.674 62.335 62.300 -1.065 0.000 1.115 138 V CB -0.629 30.643 31.823 -0.917 0.000 0.934 138 V HN 0.561 nan 8.190 nan 0.000 0.485 139 E N 3.394 123.112 120.200 -0.803 0.000 2.339 139 E HA 0.528 4.920 4.350 0.070 0.000 0.262 139 E C -0.414 176.142 176.600 -0.073 0.000 0.934 139 E CA -1.136 55.136 56.400 -0.214 0.000 0.802 139 E CB 1.772 31.523 29.700 0.085 0.000 1.275 139 E HN 0.731 nan 8.360 nan 0.000 0.427 140 R N 0.302 120.818 120.500 0.026 0.000 2.390 140 R HA 0.425 4.807 4.340 0.070 0.000 0.291 140 R C -0.891 175.498 176.300 0.148 0.000 1.070 140 R CA 0.025 56.167 56.100 0.070 0.000 1.014 140 R CB 0.591 30.911 30.300 0.033 0.000 1.007 140 R HN 0.420 nan 8.270 nan 0.000 0.466 141 T N 1.016 115.664 114.554 0.157 0.000 2.821 141 T HA 0.185 4.578 4.350 0.070 0.000 0.306 141 T C -0.402 174.352 174.700 0.089 0.000 1.313 141 T CA -0.856 61.330 62.100 0.144 0.000 1.012 141 T CB 2.014 71.000 68.868 0.197 0.000 1.298 141 T HN 0.533 nan 8.240 nan 0.000 0.502 142 D N 0.124 120.559 120.400 0.058 0.000 2.277 142 D HA 0.197 4.879 4.640 0.070 0.000 0.209 142 D C 0.356 176.670 176.300 0.024 0.000 0.970 142 D CA 0.856 54.877 54.000 0.033 0.000 0.874 142 D CB 0.654 41.465 40.800 0.018 0.000 0.982 142 D HN 0.235 nan 8.370 nan 0.000 0.504 143 V N 1.865 121.793 119.914 0.024 0.000 2.577 143 V HA 0.359 4.521 4.120 0.070 0.000 0.303 143 V C -0.268 175.829 176.094 0.004 0.000 1.042 143 V CA -0.728 61.578 62.300 0.011 0.000 0.872 143 V CB 2.611 34.432 31.823 -0.003 0.000 0.998 143 V HN -0.102 nan 8.190 nan 0.000 0.423 144 I N 5.097 125.673 120.570 0.010 0.000 2.306 144 I HA 0.467 4.679 4.170 0.070 0.000 0.288 144 I C -0.206 175.920 176.117 0.016 0.000 1.036 144 I CA -0.038 61.227 61.300 -0.058 0.000 1.221 144 I CB 1.163 39.126 38.000 -0.061 0.000 1.385 144 I HN 0.479 nan 8.210 nan 0.000 0.472 145 M N 6.311 125.922 119.600 0.019 0.000 2.268 145 M HA 0.419 4.941 4.480 0.070 0.000 0.344 145 M C -1.045 175.332 176.300 0.128 0.000 1.106 145 M CA -0.323 55.097 55.300 0.200 0.000 1.010 145 M CB 1.951 34.744 32.600 0.322 0.000 1.649 145 M HN 0.659 nan 8.290 nan 0.000 0.443 146 C N 3.563 122.980 119.300 0.195 0.000 2.919 146 C HA 0.320 4.822 4.460 0.070 0.000 0.337 146 C C -0.416 174.560 174.990 -0.022 0.000 1.039 146 C CA -0.667 58.362 59.018 0.018 0.000 1.373 146 C CB 0.210 27.924 27.740 -0.043 0.000 1.843 146 C HN 0.888 nan 8.230 nan 0.000 0.493 147 D N 3.722 123.952 120.400 -0.283 0.000 2.889 147 D HA 0.283 4.965 4.640 0.070 0.000 0.243 147 D C 0.284 176.468 176.300 -0.194 0.000 1.270 147 D CA 0.347 54.118 54.000 -0.380 0.000 0.838 147 D CB 0.346 40.494 40.800 -1.087 0.000 1.040 147 D HN 0.425 nan 8.370 nan 0.000 0.480 148 V N -0.413 119.442 119.914 -0.097 0.000 2.617 148 V HA 0.848 5.011 4.120 0.070 0.000 0.298 148 V C 0.781 176.863 176.094 -0.020 0.000 1.048 148 V CA -0.352 61.918 62.300 -0.049 0.000 0.964 148 V CB 1.833 33.645 31.823 -0.018 0.000 1.004 148 V HN 0.386 nan 8.190 nan 0.000 0.466 149 G N 2.972 111.773 108.800 0.001 0.000 2.040 149 G HA2 0.076 4.079 3.960 0.070 0.000 0.195 149 G HA3 0.076 4.079 3.960 0.070 0.000 0.195 149 G C -0.843 174.072 174.900 0.025 0.000 2.245 149 G CA -0.732 44.377 45.100 0.016 0.000 0.911 149 G HN 0.724 nan 8.290 nan 0.000 0.566 150 E N 2.030 122.251 120.200 0.036 0.000 2.217 150 E HA 0.447 4.839 4.350 0.070 0.000 0.279 150 E C 1.314 177.944 176.600 0.050 0.000 1.068 150 E CA 0.059 56.480 56.400 0.034 0.000 0.882 150 E CB 0.589 30.313 29.700 0.040 0.000 1.039 150 E HN 0.670 nan 8.360 nan 0.000 0.418 151 S N 3.472 119.210 115.700 0.064 0.000 2.598 151 S HA 0.237 4.749 4.470 0.070 0.000 0.256 151 S C -0.017 174.628 174.600 0.076 0.000 1.350 151 S CA -0.185 58.072 58.200 0.095 0.000 0.984 151 S CB 1.371 64.647 63.200 0.126 0.000 0.930 151 S HN 0.459 nan 8.310 nan 0.000 0.577 152 S N 0.117 115.872 115.700 0.092 0.000 2.565 152 S HA 0.517 5.029 4.470 0.070 0.000 0.274 152 S C -2.779 171.865 174.600 0.073 0.000 1.144 152 S CA -1.007 57.229 58.200 0.060 0.000 0.849 152 S CB 1.201 64.424 63.200 0.039 0.000 1.103 152 S HN 0.467 nan 8.310 nan 0.000 0.455 153 P HA 0.099 nan 4.420 nan 0.000 0.223 153 P C -0.424 176.911 177.300 0.058 0.000 1.151 153 P CA 0.827 63.946 63.100 0.032 0.000 0.787 153 P CB 0.059 31.753 31.700 -0.010 0.000 0.788 154 K N 0.891 121.304 120.400 0.022 0.000 2.267 154 K HA 0.049 4.412 4.320 0.070 0.000 0.282 154 K C 1.168 177.764 176.600 -0.008 0.000 1.078 154 K CA -0.468 55.790 56.287 -0.049 0.000 0.903 154 K CB 0.480 32.903 32.500 -0.128 0.000 1.111 154 K HN 0.249 nan 8.250 nan 0.000 0.475 155 W N 3.211 124.570 121.300 0.099 0.000 2.374 155 W HA -0.210 4.495 4.660 0.074 0.000 0.288 155 W C 1.178 177.723 176.519 0.043 0.000 1.218 155 W CA 1.228 58.650 57.345 0.129 0.000 1.245 155 W CB -0.883 28.745 29.460 0.279 0.000 1.126 155 W HN 0.497 nan 8.180 nan 0.000 0.545 156 S N 1.235 116.456 115.700 -0.798 0.000 2.402 156 S HA -0.160 4.352 4.470 0.070 0.000 0.229 156 S C 1.880 176.328 174.600 -0.254 0.000 1.021 156 S CA 1.379 59.146 58.200 -0.722 0.000 0.974 156 S CB -0.873 61.727 63.200 -1.000 0.000 0.800 156 S HN 0.133 nan 8.310 nan 0.000 0.484 157 V N 2.563 122.359 119.914 -0.195 0.000 2.270 157 V HA -0.147 4.015 4.120 0.070 0.000 0.245 157 V C 2.776 178.859 176.094 -0.018 0.000 1.043 157 V CA 2.092 64.339 62.300 -0.087 0.000 1.014 157 V CB -0.856 30.926 31.823 -0.068 0.000 0.645 157 V HN 0.542 nan 8.190 nan 0.000 0.447 158 E N 0.798 121.017 120.200 0.032 0.000 2.130 158 E HA -0.249 4.143 4.350 0.070 0.000 0.196 158 E C 2.338 178.962 176.600 0.039 0.000 0.998 158 E CA 1.882 58.322 56.400 0.066 0.000 0.806 158 E CB -0.269 29.512 29.700 0.135 0.000 0.738 158 E HN 0.765 nan 8.360 nan 0.000 0.459 159 S N 0.693 116.429 115.700 0.061 0.000 2.371 159 S HA -0.134 4.378 4.470 0.070 0.000 0.224 159 S C 1.875 176.490 174.600 0.025 0.000 1.029 159 S CA 0.761 58.989 58.200 0.047 0.000 0.978 159 S CB -0.162 63.132 63.200 0.158 0.000 0.833 159 S HN 0.183 nan 8.310 nan 0.000 0.466 160 E N 1.404 121.609 120.200 0.009 0.000 2.070 160 E HA -0.146 4.246 4.350 0.070 0.000 0.197 160 E C 2.522 179.126 176.600 0.006 0.000 1.004 160 E CA 1.434 57.832 56.400 -0.004 0.000 0.805 160 E CB -0.132 29.549 29.700 -0.031 0.000 0.744 160 E HN 0.509 nan 8.360 nan 0.000 0.451 161 R N -0.122 120.384 120.500 0.010 0.000 2.115 161 R HA -0.062 4.320 4.340 0.070 0.000 0.230 161 R C 2.314 178.640 176.300 0.043 0.000 1.111 161 R CA 1.414 57.530 56.100 0.027 0.000 0.976 161 R CB -0.466 29.852 30.300 0.030 0.000 0.870 161 R HN 0.178 nan 8.270 nan 0.000 0.445 162 T N 1.564 116.133 114.554 0.025 0.000 2.821 162 T HA -0.016 4.376 4.350 0.070 0.000 0.267 162 T C 1.979 176.699 174.700 0.033 0.000 1.046 162 T CA 0.863 62.974 62.100 0.018 0.000 1.139 162 T CB -0.043 68.814 68.868 -0.019 0.000 0.871 162 T HN 0.141 nan 8.240 nan 0.000 0.454 163 I N 0.621 121.210 120.570 0.032 0.000 2.233 163 I HA -0.127 4.086 4.170 0.070 0.000 0.243 163 I C 2.510 178.667 176.117 0.066 0.000 1.093 163 I CA 1.193 62.517 61.300 0.040 0.000 1.380 163 I CB -0.190 37.827 38.000 0.030 0.000 1.067 163 I HN 0.157 nan 8.210 nan 0.000 0.413 164 K N 0.702 121.148 120.400 0.077 0.000 2.113 164 K HA -0.186 4.176 4.320 0.070 0.000 0.208 164 K C 2.020 178.737 176.600 0.196 0.000 1.047 164 K CA 1.487 57.852 56.287 0.131 0.000 0.928 164 K CB -0.206 32.350 32.500 0.094 0.000 0.716 164 K HN 0.316 nan 8.250 nan 0.000 0.446 165 I N 0.870 121.532 120.570 0.154 0.000 2.394 165 I HA -0.251 3.961 4.170 0.070 0.000 0.251 165 I C 2.027 178.189 176.117 0.075 0.000 1.136 165 I CA 0.958 62.317 61.300 0.098 0.000 1.425 165 I CB -0.072 37.969 38.000 0.068 0.000 1.079 165 I HN 0.107 nan 8.210 nan 0.000 0.425 166 L N 0.108 121.379 121.223 0.080 0.000 2.109 166 L HA -0.169 4.213 4.340 0.070 0.000 0.207 166 L C 2.333 179.257 176.870 0.090 0.000 1.086 166 L CA 1.330 56.220 54.840 0.084 0.000 0.760 166 L CB -0.485 41.618 42.059 0.073 0.000 0.910 166 L HN 0.225 nan 8.230 nan 0.000 0.437 167 E N -0.044 120.213 120.200 0.095 0.000 2.204 167 E HA -0.193 4.199 4.350 0.070 0.000 0.194 167 E C 2.259 178.927 176.600 0.113 0.000 0.989 167 E CA 0.603 57.065 56.400 0.103 0.000 0.824 167 E CB -0.002 29.757 29.700 0.099 0.000 0.756 167 E HN 0.408 nan 8.360 nan 0.000 0.477 168 L N 1.042 122.333 121.223 0.114 0.000 2.093 168 L HA -0.132 4.250 4.340 0.070 0.000 0.208 168 L C 2.250 179.201 176.870 0.134 0.000 1.085 168 L CA 1.000 55.911 54.840 0.120 0.000 0.755 168 L CB -0.132 41.933 42.059 0.011 0.000 0.904 168 L HN 0.295 nan 8.230 nan 0.000 0.435 169 L N -0.228 121.024 121.223 0.048 0.000 2.027 169 L HA -0.250 4.133 4.340 0.070 0.000 0.206 169 L C 2.449 179.287 176.870 -0.052 0.000 1.074 169 L CA 1.546 56.365 54.840 -0.035 0.000 0.745 169 L CB -0.141 41.841 42.059 -0.129 0.000 0.898 169 L HN 0.304 nan 8.230 nan 0.000 0.433 170 E N 0.712 120.921 120.200 0.015 0.000 2.033 170 E HA -0.333 4.059 4.350 0.070 0.000 0.199 170 E C 2.146 178.786 176.600 0.068 0.000 1.011 170 E CA 2.130 58.581 56.400 0.084 0.000 0.815 170 E CB -0.163 29.649 29.700 0.187 0.000 0.755 170 E HN 0.233 nan 8.360 nan 0.000 0.451 171 K N -0.890 119.559 120.400 0.082 0.000 2.034 171 K HA -0.210 4.152 4.320 0.070 0.000 0.214 171 K C 1.982 178.567 176.600 -0.024 0.000 1.051 171 K CA 2.014 58.320 56.287 0.032 0.000 0.931 171 K CB -0.493 32.028 32.500 0.034 0.000 0.715 171 K HN 0.281 nan 8.250 nan 0.000 0.446 172 W N 0.499 121.739 121.300 -0.099 0.000 2.595 172 W HA -0.050 4.653 4.660 0.071 0.000 0.257 172 W C 2.055 178.472 176.519 -0.170 0.000 1.267 172 W CA 0.815 58.090 57.345 -0.117 0.000 1.300 172 W CB 0.244 29.634 29.460 -0.116 0.000 1.120 172 W HN 0.098 nan 8.180 nan 0.000 0.618 173 K N -0.600 119.755 120.400 -0.074 0.000 2.352 173 K HA 0.046 4.408 4.320 0.070 0.000 0.194 173 K C 1.522 177.948 176.600 -0.291 0.000 1.038 173 K CA 0.532 56.590 56.287 -0.382 0.000 1.023 173 K CB -0.079 31.850 32.500 -0.951 0.000 0.840 173 K HN -0.070 nan 8.250 nan 0.000 0.519 174 V N 1.251 121.137 119.914 -0.047 0.000 2.548 174 V HA -0.141 4.021 4.120 0.070 0.000 0.249 174 V C 1.884 178.006 176.094 0.047 0.000 1.055 174 V CA 1.390 63.758 62.300 0.114 0.000 1.065 174 V CB -0.247 31.652 31.823 0.126 0.000 0.681 174 V HN 0.220 nan 8.190 nan 0.000 0.462 175 K N 0.264 120.645 120.400 -0.031 0.000 2.186 175 K HA 0.077 4.439 4.320 0.070 0.000 0.202 175 K C 0.355 176.947 176.600 -0.012 0.000 1.052 175 K CA 0.530 56.790 56.287 -0.045 0.000 0.965 175 K CB -0.064 32.358 32.500 -0.130 0.000 0.746 175 K HN 0.420 nan 8.250 nan 0.000 0.457 176 N N 1.448 120.140 118.700 -0.013 0.000 2.904 176 N HA 0.156 4.938 4.740 0.070 0.000 0.257 176 N C -2.374 173.116 175.510 -0.034 0.000 1.363 176 N CA -1.268 51.788 53.050 0.009 0.000 0.856 176 N CB 1.445 39.966 38.487 0.056 0.000 1.166 176 N HN -0.076 nan 8.380 nan 0.000 0.499 177 P HA 0.002 nan 4.420 nan 0.000 0.229 177 P C 0.853 178.233 177.300 0.133 0.000 1.160 177 P CA 0.819 63.978 63.100 0.099 0.000 0.777 177 P CB 0.345 32.234 31.700 0.316 0.000 0.814 178 S N -2.091 113.664 115.700 0.092 0.000 2.540 178 S HA 0.474 4.986 4.470 0.070 0.000 0.218 178 S C 0.986 175.621 174.600 0.059 0.000 0.977 178 S CA -0.460 57.795 58.200 0.093 0.000 0.918 178 S CB -0.304 62.943 63.200 0.077 0.000 0.806 178 S HN 0.088 nan 8.310 nan 0.000 0.496 179 A N 1.641 124.485 122.820 0.040 0.000 2.322 179 A HA 0.537 4.899 4.320 0.070 0.000 0.269 179 A C -0.182 177.426 177.584 0.039 0.000 1.094 179 A CA -0.487 51.569 52.037 0.033 0.000 0.807 179 A CB 0.107 19.131 19.000 0.040 0.000 1.047 179 A HN 0.213 nan 8.150 nan 0.000 0.487 180 D N -0.081 120.312 120.400 -0.011 0.000 2.357 180 D HA 0.513 5.196 4.640 0.070 0.000 0.242 180 D C -0.507 175.777 176.300 -0.025 0.000 1.153 180 D CA 0.875 54.812 54.000 -0.105 0.000 0.918 180 D CB 0.437 41.154 40.800 -0.139 0.000 1.181 180 D HN 0.398 nan 8.370 nan 0.000 0.435 181 F N -1.544 118.336 119.950 -0.116 0.000 2.574 181 F HA 0.588 5.157 4.527 0.070 0.000 0.313 181 F C -1.313 174.443 175.800 -0.075 0.000 1.130 181 F CA -1.294 56.633 58.000 -0.121 0.000 0.936 181 F CB 0.837 39.709 39.000 -0.214 0.000 1.219 181 F HN 0.007 nan 8.300 nan 0.000 0.445 182 V N 2.469 122.483 119.914 0.167 0.000 2.378 182 V HA 0.762 4.924 4.120 0.070 0.000 0.288 182 V C -0.744 175.617 176.094 0.444 0.000 1.016 182 V CA -0.892 61.564 62.300 0.260 0.000 0.840 182 V CB 1.058 32.956 31.823 0.124 0.000 0.994 182 V HN 0.779 nan 8.190 nan 0.000 0.431 183 V N 3.941 124.148 119.914 0.488 0.000 2.525 183 V HA 0.400 4.562 4.120 0.070 0.000 0.299 183 V C 0.126 176.413 176.094 0.321 0.000 1.034 183 V CA -0.956 61.570 62.300 0.376 0.000 0.863 183 V CB 1.868 33.851 31.823 0.266 0.000 0.999 183 V HN 0.942 nan 8.190 nan 0.000 0.423 184 K N 3.280 123.779 120.400 0.166 0.000 2.451 184 K HA 0.305 4.667 4.320 0.070 0.000 0.280 184 K C -0.690 175.836 176.600 -0.122 0.000 1.020 184 K CA -0.004 56.145 56.287 -0.230 0.000 1.008 184 K CB 0.703 33.099 32.500 -0.174 0.000 0.917 184 K HN 0.512 nan 8.250 nan 0.000 0.478 185 V N 7.658 127.457 119.914 -0.192 0.000 2.266 185 V HA 0.050 4.212 4.120 0.070 0.000 0.271 185 V C 0.884 176.915 176.094 -0.105 0.000 1.032 185 V CA -0.531 61.714 62.300 -0.092 0.000 0.806 185 V CB 0.725 32.517 31.823 -0.050 0.000 1.052 185 V HN 0.831 nan 8.190 nan 0.000 0.449 186 L N 3.497 124.676 121.223 -0.073 0.000 2.083 186 L HA 0.006 4.388 4.340 0.070 0.000 0.209 186 L C 1.199 178.052 176.870 -0.028 0.000 1.083 186 L CA 2.082 56.905 54.840 -0.027 0.000 0.752 186 L CB 0.098 42.162 42.059 0.008 0.000 0.899 186 L HN 0.680 nan 8.230 nan 0.000 0.433 187 C N 1.514 120.738 119.300 -0.127 0.000 3.003 187 C HA 0.485 4.987 4.460 0.070 0.000 0.241 187 C C -1.377 173.351 174.990 -0.437 0.000 1.224 187 C CA -1.357 57.442 59.018 -0.363 0.000 1.560 187 C CB -0.024 27.522 27.740 -0.324 0.000 1.768 187 C HN 0.359 nan 8.230 nan 0.000 0.440 188 P HA -0.055 nan 4.420 nan 0.000 0.231 188 P C 0.749 177.893 177.300 -0.261 0.000 1.168 188 P CA 1.041 64.001 63.100 -0.233 0.000 0.779 188 P CB -0.238 31.402 31.700 -0.100 0.000 0.844 189 Y N -0.401 119.720 120.300 -0.299 0.000 2.544 189 Y HA 0.199 4.789 4.550 0.066 0.000 0.286 189 Y C 1.236 176.982 175.900 -0.257 0.000 1.141 189 Y CA -0.453 57.461 58.100 -0.310 0.000 1.299 189 Y CB -1.333 36.847 38.460 -0.466 0.000 1.030 189 Y HN -0.140 nan 8.280 nan 0.000 0.543 190 S N 0.437 115.913 115.700 -0.373 0.000 2.584 190 S HA 0.084 4.596 4.470 0.070 0.000 0.270 190 S C 1.172 175.709 174.600 -0.105 0.000 1.346 190 S CA -0.158 57.903 58.200 -0.231 0.000 1.018 190 S CB 1.506 64.663 63.200 -0.071 0.000 0.899 190 S HN 0.194 nan 8.310 nan 0.000 0.542 191 V N 1.991 121.873 119.914 -0.054 0.000 2.427 191 V HA -0.109 4.053 4.120 0.070 0.000 0.248 191 V C 2.577 178.671 176.094 -0.000 0.000 1.051 191 V CA 1.979 64.268 62.300 -0.019 0.000 1.048 191 V CB -1.389 30.440 31.823 0.010 0.000 0.666 191 V HN 0.914 nan 8.190 nan 0.000 0.456 192 E N 0.407 120.625 120.200 0.030 0.000 2.047 192 E HA -0.133 4.259 4.350 0.070 0.000 0.191 192 E C 2.323 178.920 176.600 -0.005 0.000 0.987 192 E CA 1.360 57.776 56.400 0.027 0.000 0.799 192 E CB -0.225 29.507 29.700 0.054 0.000 0.752 192 E HN 0.443 nan 8.360 nan 0.000 0.449 193 V N 1.224 121.123 119.914 -0.025 0.000 2.407 193 V HA -0.268 3.894 4.120 0.070 0.000 0.248 193 V C 2.276 178.323 176.094 -0.077 0.000 1.055 193 V CA 1.600 63.866 62.300 -0.058 0.000 1.049 193 V CB -0.335 31.429 31.823 -0.099 0.000 0.662 193 V HN 0.297 nan 8.190 nan 0.000 0.455 194 M N -0.819 118.736 119.600 -0.074 0.000 2.175 194 M HA -0.188 4.334 4.480 0.070 0.000 0.264 194 M C 2.198 178.460 176.300 -0.063 0.000 1.063 194 M CA 1.811 57.065 55.300 -0.076 0.000 1.119 194 M CB -0.247 32.316 32.600 -0.061 0.000 1.377 194 M HN 0.321 nan 8.290 nan 0.000 0.415 195 E N -0.528 119.648 120.200 -0.041 0.000 2.072 195 E HA -0.169 4.223 4.350 0.070 0.000 0.190 195 E C 2.003 178.586 176.600 -0.029 0.000 0.982 195 E CA 0.906 57.289 56.400 -0.029 0.000 0.803 195 E CB 0.095 29.787 29.700 -0.013 0.000 0.755 195 E HN 0.204 nan 8.360 nan 0.000 0.453 196 R N 0.311 120.795 120.500 -0.027 0.000 2.096 196 R HA -0.099 4.283 4.340 0.070 0.000 0.235 196 R C 2.101 178.375 176.300 -0.044 0.000 1.127 196 R CA 0.780 56.870 56.100 -0.016 0.000 0.968 196 R CB -0.293 30.006 30.300 -0.002 0.000 0.861 196 R HN 0.147 nan 8.270 nan 0.000 0.440 197 L N 0.309 121.468 121.223 -0.106 0.000 2.056 197 L HA -0.121 4.261 4.340 0.070 0.000 0.207 197 L C 2.093 178.844 176.870 -0.198 0.000 1.078 197 L CA 2.378 57.077 54.840 -0.236 0.000 0.749 197 L CB -1.114 40.773 42.059 -0.288 0.000 0.901 197 L HN 0.380 nan 8.230 nan 0.000 0.433 198 S N -1.763 113.874 115.700 -0.106 0.000 2.387 198 S HA -0.096 4.416 4.470 0.070 0.000 0.226 198 S C 2.041 176.630 174.600 -0.018 0.000 1.026 198 S CA 0.964 59.131 58.200 -0.055 0.000 0.972 198 S CB -0.778 62.400 63.200 -0.038 0.000 0.814 198 S HN 0.175 nan 8.310 nan 0.000 0.477 199 V N 1.989 121.893 119.914 -0.018 0.000 2.332 199 V HA -0.144 4.018 4.120 0.070 0.000 0.248 199 V C 2.630 178.727 176.094 0.006 0.000 1.055 199 V CA 2.236 64.530 62.300 -0.011 0.000 1.038 199 V CB -0.707 31.112 31.823 -0.007 0.000 0.651 199 V HN 0.493 nan 8.190 nan 0.000 0.450 200 M N -1.029 118.610 119.600 0.065 0.000 2.254 200 M HA -0.182 4.340 4.480 0.070 0.000 0.265 200 M C 2.320 178.813 176.300 0.322 0.000 1.066 200 M CA 1.563 56.998 55.300 0.226 0.000 1.123 200 M CB -0.257 32.550 32.600 0.346 0.000 1.388 200 M HN 0.367 nan 8.290 nan 0.000 0.425 201 Q N 0.435 120.381 119.800 0.243 0.000 2.079 201 Q HA -0.220 4.163 4.340 0.070 0.000 0.200 201 Q C 2.106 178.210 176.000 0.174 0.000 0.974 201 Q CA 1.479 57.470 55.803 0.313 0.000 0.840 201 Q CB -0.080 28.767 28.738 0.181 0.000 0.898 201 Q HN 0.382 nan 8.270 nan 0.000 0.430 202 R N 0.391 120.929 120.500 0.062 0.000 2.105 202 R HA -0.173 4.209 4.340 0.070 0.000 0.239 202 R C 2.101 178.357 176.300 -0.073 0.000 1.135 202 R CA 1.737 57.837 56.100 -0.000 0.000 0.967 202 R CB -0.016 30.267 30.300 -0.027 0.000 0.861 202 R HN 0.103 nan 8.270 nan 0.000 0.442 203 K N -1.169 119.121 120.400 -0.184 0.000 2.137 203 K HA -0.083 4.279 4.320 0.070 0.000 0.202 203 K C 0.985 177.266 176.600 -0.531 0.000 1.052 203 K CA 1.162 57.136 56.287 -0.521 0.000 0.961 203 K CB 0.134 32.110 32.500 -0.874 0.000 0.741 203 K HN 0.253 nan 8.250 nan 0.000 0.452 204 W N 0.129 121.512 121.300 0.139 0.000 2.871 204 W HA 0.269 4.970 4.660 0.067 0.000 0.340 204 W C 0.773 177.438 176.519 0.243 0.000 1.058 204 W CA -0.129 57.317 57.345 0.169 0.000 1.633 204 W CB 0.790 30.313 29.460 0.106 0.000 1.067 204 W HN 0.270 nan 8.180 nan 0.000 0.554 205 G N 1.251 110.297 108.800 0.410 0.000 2.598 205 G HA2 0.203 4.205 3.960 0.070 0.000 0.244 205 G HA3 0.203 4.205 3.960 0.070 0.000 0.244 205 G C 0.456 175.653 174.900 0.495 0.000 1.302 205 G CA 0.029 45.340 45.100 0.352 0.000 0.903 205 G HN 1.186 nan 8.290 nan 0.000 0.575 206 G N -2.273 106.739 108.800 0.353 0.000 2.782 206 G HA2 0.554 4.556 3.960 0.070 0.000 0.228 206 G HA3 0.554 4.556 3.960 0.070 0.000 0.228 206 G C 1.011 176.224 174.900 0.522 0.000 1.372 206 G CA 0.674 45.988 45.100 0.356 0.000 0.862 206 G HN 2.997 nan 8.290 nan 0.000 0.547 207 G N -2.023 107.112 108.800 0.558 0.000 2.548 207 G HA2 0.652 4.654 3.960 0.070 0.000 0.301 207 G HA3 0.652 4.654 3.960 0.070 0.000 0.301 207 G C -1.103 174.054 174.900 0.428 0.000 1.349 207 G CA -0.582 44.785 45.100 0.446 0.000 0.792 207 G HN 1.075 nan 8.290 nan 0.000 0.481 208 L N 0.415 121.769 121.223 0.218 0.000 2.312 208 L HA 0.670 5.052 4.340 0.070 0.000 0.281 208 L C -0.397 176.521 176.870 0.079 0.000 1.070 208 L CA -0.860 54.076 54.840 0.161 0.000 0.805 208 L CB 1.548 43.653 42.059 0.076 0.000 1.174 208 L HN 0.218 nan 8.230 nan 0.000 0.434 209 V N 3.267 123.224 119.914 0.072 0.000 2.709 209 V HA 0.439 4.601 4.120 0.070 0.000 0.308 209 V C -0.375 175.780 176.094 0.102 0.000 1.062 209 V CA -0.783 61.506 62.300 -0.018 0.000 0.901 209 V CB 2.417 34.040 31.823 -0.335 0.000 1.003 209 V HN 0.654 nan 8.190 nan 0.000 0.425 210 R N 3.520 124.060 120.500 0.067 0.000 2.229 210 R HA 0.366 4.748 4.340 0.070 0.000 0.328 210 R C -0.315 175.947 176.300 -0.064 0.000 1.009 210 R CA -0.115 56.006 56.100 0.035 0.000 0.864 210 R CB 0.546 30.828 30.300 -0.031 0.000 1.085 210 R HN 0.766 nan 8.270 nan 0.000 0.453 211 N N 5.079 123.745 118.700 -0.055 0.000 2.458 211 N HA 0.204 4.986 4.740 0.070 0.000 0.270 211 N C -1.823 173.421 175.510 -0.444 0.000 1.102 211 N CA -1.673 51.177 53.050 -0.333 0.000 0.967 211 N CB 1.357 39.824 38.487 -0.033 0.000 1.078 211 N HN 0.416 nan 8.380 nan 0.000 0.471 212 P HA -0.170 nan 4.420 nan 0.000 0.216 212 P C 0.276 177.278 177.300 -0.496 0.000 1.153 212 P CA 1.414 64.116 63.100 -0.663 0.000 0.858 212 P CB 0.007 31.147 31.700 -0.934 0.000 0.789 213 Y N -0.750 119.347 120.300 -0.339 0.000 2.497 213 Y HA -0.009 4.585 4.550 0.074 0.000 0.292 213 Y C 1.220 177.059 175.900 -0.103 0.000 1.137 213 Y CA 0.375 58.368 58.100 -0.179 0.000 1.285 213 Y CB -0.952 37.430 38.460 -0.131 0.000 0.991 213 Y HN -0.175 nan 8.280 nan 0.000 0.556 214 S N 1.019 116.737 115.700 0.030 0.000 2.549 214 S HA 0.149 4.661 4.470 0.070 0.000 0.283 214 S C 0.349 174.932 174.600 -0.028 0.000 1.320 214 S CA -0.620 57.608 58.200 0.046 0.000 1.058 214 S CB 0.346 63.583 63.200 0.062 0.000 0.882 214 S HN 0.212 nan 8.310 nan 0.000 0.498 215 R N 2.458 122.952 120.500 -0.009 0.000 2.590 215 R HA 0.133 4.515 4.340 0.070 0.000 0.274 215 R C 1.292 177.535 176.300 -0.095 0.000 1.061 215 R CA -0.194 55.862 56.100 -0.074 0.000 1.081 215 R CB 0.179 30.450 30.300 -0.049 0.000 0.984 215 R HN 0.514 nan 8.270 nan 0.000 0.448 216 N N 0.437 118.991 118.700 -0.244 0.000 2.334 216 N HA -0.170 4.612 4.740 0.070 0.000 0.187 216 N C 1.012 176.577 175.510 0.091 0.000 1.016 216 N CA 1.657 54.532 53.050 -0.293 0.000 0.879 216 N CB -0.140 37.757 38.487 -0.983 0.000 0.965 216 N HN 0.589 nan 8.380 nan 0.000 0.438 217 S N -1.490 114.244 115.700 0.057 0.000 2.461 217 S HA -0.016 4.496 4.470 0.070 0.000 0.228 217 S C 1.130 176.036 174.600 0.510 0.000 1.005 217 S CA 0.302 58.671 58.200 0.283 0.000 0.942 217 S CB -0.055 63.177 63.200 0.053 0.000 0.776 217 S HN 0.253 nan 8.310 nan 0.000 0.514 218 T N 0.392 115.191 114.554 0.409 0.000 2.888 218 T HA 0.298 4.690 4.350 0.070 0.000 0.284 218 T C -0.217 174.669 174.700 0.310 0.000 1.017 218 T CA -0.716 61.644 62.100 0.432 0.000 1.022 218 T CB 1.105 70.118 68.868 0.242 0.000 1.013 218 T HN 0.285 nan 8.240 nan 0.000 0.465 219 H N 2.773 121.953 119.070 0.182 0.000 2.507 219 H HA 0.240 4.839 4.556 0.071 0.000 0.294 219 H C 0.520 175.817 175.328 -0.053 0.000 1.064 219 H CA -0.201 55.748 56.048 -0.164 0.000 1.138 219 H CB 0.220 29.871 29.762 -0.185 0.000 1.515 219 H HN 0.781 nan 8.280 nan 0.000 0.547 220 E N 0.979 121.246 120.200 0.111 0.000 2.392 220 E HA 0.191 4.583 4.350 0.070 0.000 0.264 220 E C -0.593 175.995 176.600 -0.020 0.000 1.024 220 E CA -0.007 56.401 56.400 0.014 0.000 0.903 220 E CB 1.215 30.894 29.700 -0.035 0.000 0.963 220 E HN 0.217 nan 8.360 nan 0.000 0.432 221 M N 2.009 121.554 119.600 -0.092 0.000 2.755 221 M HA 0.394 4.916 4.480 0.070 0.000 0.298 221 M C -1.437 174.756 176.300 -0.179 0.000 1.251 221 M CA -1.013 54.274 55.300 -0.020 0.000 0.817 221 M CB 2.073 34.706 32.600 0.054 0.000 1.760 221 M HN 0.497 nan 8.290 nan 0.000 0.473 222 Y N 0.383 120.773 120.300 0.149 0.000 2.341 222 Y HA 0.450 5.038 4.550 0.063 0.000 0.338 222 Y C -0.874 175.197 175.900 0.286 0.000 0.965 222 Y CA -0.592 57.638 58.100 0.216 0.000 1.108 222 Y CB 1.301 39.886 38.460 0.209 0.000 1.180 222 Y HN 0.368 nan 8.280 nan 0.000 0.458 223 F N 4.735 124.851 119.950 0.277 0.000 2.371 223 F HA 0.488 5.053 4.527 0.064 0.000 0.363 223 F C 0.026 176.115 175.800 0.480 0.000 1.122 223 F CA -1.050 57.144 58.000 0.323 0.000 1.129 223 F CB 0.113 39.271 39.000 0.263 0.000 1.173 223 F HN 0.488 nan 8.300 nan 0.000 0.489 224 T N 0.955 115.654 114.554 0.242 0.000 2.908 224 T HA 0.353 4.745 4.350 0.070 0.000 0.290 224 T C 0.899 175.114 174.700 -0.808 0.000 1.034 224 T CA -0.104 61.854 62.100 -0.237 0.000 1.010 224 T CB 1.438 70.283 68.868 -0.038 0.000 1.068 224 T HN 0.500 nan 8.240 nan 0.000 0.481 225 S N 0.883 115.670 115.700 -1.521 0.000 2.453 225 S HA -0.028 4.484 4.470 0.070 0.000 0.231 225 S C 1.496 175.862 174.600 -0.389 0.000 1.005 225 S CA -0.055 57.362 58.200 -1.305 0.000 0.949 225 S CB -0.298 62.242 63.200 -1.100 0.000 0.774 225 S HN 0.644 nan 8.310 nan 0.000 0.510 226 R N 0.859 121.221 120.500 -0.230 0.000 2.365 226 R HA 0.514 4.897 4.340 0.070 0.000 0.223 226 R C 0.970 177.305 176.300 0.058 0.000 0.899 226 R CA 0.546 56.603 56.100 -0.070 0.000 1.059 226 R CB -0.373 29.872 30.300 -0.092 0.000 1.086 226 R HN 0.523 nan 8.270 nan 0.000 0.522 227 A N 0.316 123.221 122.820 0.142 0.000 2.250 227 A HA 0.730 5.092 4.320 0.070 0.000 0.283 227 A C 0.419 178.111 177.584 0.179 0.000 1.206 227 A CA 0.317 52.496 52.037 0.238 0.000 0.840 227 A CB 0.378 19.509 19.000 0.218 0.000 1.220 227 A HN 0.277 nan 8.150 nan 0.000 0.505 228 G N -3.401 105.504 108.800 0.175 0.000 2.488 228 G HA2 0.749 4.751 3.960 0.070 0.000 0.301 228 G HA3 0.749 4.751 3.960 0.070 0.000 0.301 228 G C -0.244 174.732 174.900 0.126 0.000 1.339 228 G CA 0.318 45.510 45.100 0.153 0.000 0.803 228 G HN 2.504 nan 8.290 nan 0.000 0.482 229 G N -0.837 108.026 108.800 0.104 0.000 2.423 229 G HA2 0.240 4.242 3.960 0.070 0.000 0.684 229 G HA3 0.240 4.242 3.960 0.070 0.000 0.684 229 G C -0.667 174.273 174.900 0.066 0.000 1.309 229 G CA -0.124 45.023 45.100 0.078 0.000 0.950 229 G HN 1.135 nan 8.290 nan 0.000 0.587 230 N N -0.100 118.628 118.700 0.047 0.000 2.468 230 N HA 0.178 4.961 4.740 0.070 0.000 0.265 230 N C 1.763 177.288 175.510 0.025 0.000 1.199 230 N CA 0.062 53.131 53.050 0.032 0.000 0.928 230 N CB 0.672 39.173 38.487 0.023 0.000 1.059 230 N HN 0.445 nan 8.380 nan 0.000 0.467 231 I N 4.121 124.697 120.570 0.009 0.000 2.233 231 I HA -0.245 3.968 4.170 0.070 0.000 0.243 231 I C 2.067 178.177 176.117 -0.012 0.000 1.093 231 I CA 0.776 62.068 61.300 -0.012 0.000 1.380 231 I CB -0.020 37.946 38.000 -0.058 0.000 1.067 231 I HN 0.598 nan 8.210 nan 0.000 0.413 232 I N 0.773 121.335 120.570 -0.013 0.000 2.163 232 I HA -0.264 3.948 4.170 0.070 0.000 0.243 232 I C 2.645 178.762 176.117 0.001 0.000 1.085 232 I CA 1.836 63.130 61.300 -0.010 0.000 1.347 232 I CB -0.835 37.159 38.000 -0.011 0.000 1.044 232 I HN 0.276 nan 8.210 nan 0.000 0.408 233 G N 0.159 108.962 108.800 0.007 0.000 2.440 233 G HA2 -0.249 3.753 3.960 0.070 0.000 0.218 233 G HA3 -0.249 3.753 3.960 0.070 0.000 0.218 233 G C 1.825 176.735 174.900 0.016 0.000 1.154 233 G CA 0.842 45.949 45.100 0.012 0.000 0.767 233 G HN 0.511 nan 8.290 nan 0.000 0.552 234 A N 0.047 122.880 122.820 0.021 0.000 1.898 234 A HA 0.121 4.483 4.320 0.070 0.000 0.216 234 A C 2.601 180.202 177.584 0.028 0.000 1.181 234 A CA 1.809 53.863 52.037 0.027 0.000 0.620 234 A CB -0.517 18.504 19.000 0.035 0.000 0.819 234 A HN 0.260 nan 8.150 nan 0.000 0.442 235 V N -0.209 119.723 119.914 0.030 0.000 2.307 235 V HA -0.201 3.961 4.120 0.070 0.000 0.245 235 V C 2.713 178.843 176.094 0.060 0.000 1.045 235 V CA 2.377 64.713 62.300 0.060 0.000 1.024 235 V CB -1.441 30.405 31.823 0.038 0.000 0.651 235 V HN 0.589 nan 8.190 nan 0.000 0.449 236 T N 0.845 115.414 114.554 0.025 0.000 2.684 236 T HA -0.218 4.175 4.350 0.070 0.000 0.267 236 T C 2.138 176.836 174.700 -0.002 0.000 1.036 236 T CA 1.780 63.885 62.100 0.009 0.000 1.148 236 T CB -0.586 68.282 68.868 0.001 0.000 0.863 236 T HN 0.566 nan 8.240 nan 0.000 0.436 237 A N 0.642 123.461 122.820 -0.002 0.000 1.903 237 A HA -0.230 4.132 4.320 0.070 0.000 0.219 237 A C 2.765 180.325 177.584 -0.040 0.000 1.191 237 A CA 2.016 54.045 52.037 -0.012 0.000 0.638 237 A CB -1.563 17.437 19.000 0.000 0.000 0.823 237 A HN 0.655 nan 8.150 nan 0.000 0.451 238 C N -1.083 118.190 119.300 -0.045 0.000 2.432 238 C HA -0.095 4.407 4.460 0.070 0.000 0.277 238 C C 2.997 177.844 174.990 -0.239 0.000 1.249 238 C CA 2.034 60.975 59.018 -0.128 0.000 1.725 238 C CB -1.572 26.110 27.740 -0.097 0.000 2.028 238 C HN 0.643 nan 8.230 nan 0.000 0.477 239 T N 0.453 114.925 114.554 -0.137 0.000 2.720 239 T HA -0.192 4.200 4.350 0.070 0.000 0.268 239 T C 1.531 176.157 174.700 -0.123 0.000 1.037 239 T CA 2.002 64.013 62.100 -0.149 0.000 1.144 239 T CB -0.415 68.459 68.868 0.009 0.000 0.864 239 T HN 0.692 nan 8.240 nan 0.000 0.444 240 E N 0.813 120.972 120.200 -0.068 0.000 2.038 240 E HA -0.142 4.250 4.350 0.070 0.000 0.195 240 E C 2.631 179.207 176.600 -0.040 0.000 1.000 240 E CA 1.086 57.464 56.400 -0.038 0.000 0.803 240 E CB -0.101 29.584 29.700 -0.024 0.000 0.750 240 E HN 0.391 nan 8.360 nan 0.000 0.448 241 R N 0.299 120.760 120.500 -0.066 0.000 2.081 241 R HA -0.098 4.284 4.340 0.070 0.000 0.235 241 R C 2.526 178.804 176.300 -0.036 0.000 1.131 241 R CA 0.942 57.010 56.100 -0.054 0.000 0.960 241 R CB -0.347 29.909 30.300 -0.075 0.000 0.856 241 R HN 0.211 nan 8.270 nan 0.000 0.436 242 L N 0.643 121.799 121.223 -0.113 0.000 2.131 242 L HA -0.189 4.193 4.340 0.070 0.000 0.210 242 L C 2.309 179.315 176.870 0.226 0.000 1.092 242 L CA 1.115 55.937 54.840 -0.030 0.000 0.759 242 L CB -0.346 41.435 42.059 -0.463 0.000 0.903 242 L HN 0.225 nan 8.230 nan 0.000 0.435 243 L N -0.765 120.534 121.223 0.125 0.000 2.109 243 L HA -0.081 4.301 4.340 0.070 0.000 0.207 243 L C 2.620 179.551 176.870 0.102 0.000 1.086 243 L CA 1.250 56.184 54.840 0.156 0.000 0.760 243 L CB -0.869 41.246 42.059 0.093 0.000 0.910 243 L HN 0.260 nan 8.230 nan 0.000 0.437 244 G N -0.504 108.342 108.800 0.076 0.000 2.421 244 G HA2 -0.189 3.813 3.960 0.070 0.000 0.217 244 G HA3 -0.189 3.813 3.960 0.070 0.000 0.217 244 G C 1.651 176.604 174.900 0.089 0.000 1.143 244 G CA 0.082 45.216 45.100 0.058 0.000 0.784 244 G HN 0.258 nan 8.290 nan 0.000 0.541 245 R N -0.239 120.353 120.500 0.152 0.000 2.357 245 R HA 0.169 4.552 4.340 0.070 0.000 0.202 245 R C 2.200 178.698 176.300 0.330 0.000 1.047 245 R CA 0.229 56.454 56.100 0.209 0.000 1.034 245 R CB -0.204 30.206 30.300 0.184 0.000 0.875 245 R HN 0.395 nan 8.270 nan 0.000 0.473 246 M N -0.673 119.046 119.600 0.198 0.000 2.476 246 M HA -0.020 4.502 4.480 0.070 0.000 0.262 246 M C 1.942 178.254 176.300 0.020 0.000 1.079 246 M CA 0.973 56.261 55.300 -0.019 0.000 1.104 246 M CB 0.124 32.607 32.600 -0.195 0.000 1.409 246 M HN 0.153 nan 8.290 nan 0.000 0.467 247 A N -0.267 122.583 122.820 0.050 0.000 2.220 247 A HA 0.126 4.488 4.320 0.070 0.000 0.211 247 A C 1.011 178.625 177.584 0.050 0.000 1.176 247 A CA -0.107 51.952 52.037 0.035 0.000 0.834 247 A CB 0.066 19.080 19.000 0.023 0.000 0.868 247 A HN 0.228 nan 8.150 nan 0.000 0.488 248 R N 0.834 121.381 120.500 0.077 0.000 2.446 248 R HA 0.155 4.537 4.340 0.070 0.000 0.314 248 R C 0.361 176.699 176.300 0.063 0.000 1.003 248 R CA 0.134 56.271 56.100 0.062 0.000 1.018 248 R CB 0.312 30.649 30.300 0.061 0.000 0.945 248 R HN 0.457 nan 8.270 nan 0.000 0.419 249 R N 0.959 121.481 120.500 0.036 0.000 2.279 249 R HA -0.002 4.380 4.340 0.070 0.000 0.195 249 R C 0.425 176.735 176.300 0.016 0.000 0.905 249 R CA -0.012 56.106 56.100 0.030 0.000 1.044 249 R CB 0.216 30.530 30.300 0.023 0.000 1.056 249 R HN 0.690 nan 8.270 nan 0.000 0.535 250 D N 0.694 121.098 120.400 0.007 0.000 2.335 250 D HA -0.004 4.678 4.640 0.070 0.000 0.236 250 D C 0.602 176.893 176.300 -0.014 0.000 1.297 250 D CA 0.170 54.167 54.000 -0.004 0.000 0.906 250 D CB 0.494 41.289 40.800 -0.008 0.000 1.164 250 D HN 0.006 nan 8.370 nan 0.000 0.469 251 G N -0.923 107.867 108.800 -0.017 0.000 2.535 251 G HA2 0.424 4.426 3.960 0.070 0.000 0.282 251 G HA3 0.424 4.426 3.960 0.070 0.000 0.282 251 G C -2.283 172.592 174.900 -0.041 0.000 1.350 251 G CA -0.868 44.216 45.100 -0.025 0.000 1.039 251 G HN 0.508 nan 8.290 nan 0.000 0.509 252 P HA 0.236 nan 4.420 nan 0.000 0.277 252 P C -0.576 176.693 177.300 -0.051 0.000 1.271 252 P CA -0.368 62.696 63.100 -0.060 0.000 0.795 252 P CB 1.203 32.873 31.700 -0.050 0.000 1.101 253 V N 1.539 121.411 119.914 -0.069 0.000 2.304 253 V HA 0.085 4.247 4.120 0.070 0.000 0.262 253 V C 0.452 176.521 176.094 -0.041 0.000 1.061 253 V CA -0.570 61.694 62.300 -0.060 0.000 0.872 253 V CB 0.696 32.467 31.823 -0.086 0.000 1.077 253 V HN 0.205 nan 8.190 nan 0.000 0.480 254 V N 6.062 125.968 119.914 -0.013 0.000 2.508 254 V HA 0.323 4.485 4.120 0.070 0.000 0.281 254 V C 0.232 176.342 176.094 0.027 0.000 1.041 254 V CA -0.056 62.252 62.300 0.012 0.000 1.016 254 V CB 1.320 33.152 31.823 0.014 0.000 0.984 254 V HN 0.548 nan 8.190 nan 0.000 0.478 255 V N 6.839 126.787 119.914 0.057 0.000 2.823 255 V HA 0.456 4.618 4.120 0.070 0.000 0.312 255 V C -2.372 173.771 176.094 0.082 0.000 1.072 255 V CA -2.149 60.198 62.300 0.077 0.000 0.937 255 V CB 2.486 34.383 31.823 0.124 0.000 1.013 255 V HN 0.702 nan 8.190 nan 0.000 0.430 256 P HA 0.095 nan 4.420 nan 0.000 0.267 256 P C -0.170 177.165 177.300 0.058 0.000 1.200 256 P CA -0.055 63.078 63.100 0.055 0.000 0.772 256 P CB 0.446 32.173 31.700 0.046 0.000 0.855 257 E N 1.508 121.735 120.200 0.043 0.000 2.422 257 E HA 0.063 4.455 4.350 0.070 0.000 0.260 257 E C 0.126 176.739 176.600 0.023 0.000 1.108 257 E CA -0.016 56.401 56.400 0.028 0.000 0.943 257 E CB 0.333 30.046 29.700 0.021 0.000 0.961 257 E HN 0.376 nan 8.360 nan 0.000 0.443 258 L N 2.968 124.200 121.223 0.014 0.000 2.380 258 L HA 0.097 4.479 4.340 0.070 0.000 0.273 258 L C 0.776 177.655 176.870 0.016 0.000 1.138 258 L CA -0.010 54.846 54.840 0.027 0.000 0.832 258 L CB 0.320 42.406 42.059 0.044 0.000 1.124 258 L HN 0.249 nan 8.230 nan 0.000 0.454 259 N N 3.349 122.057 118.700 0.012 0.000 2.443 259 N HA 0.282 5.064 4.740 0.070 0.000 0.269 259 N C 0.214 175.727 175.510 0.005 0.000 0.985 259 N CA -0.351 52.692 53.050 -0.012 0.000 0.921 259 N CB 1.777 40.247 38.487 -0.029 0.000 1.195 259 N HN 0.547 nan 8.380 nan 0.000 0.492 260 L N 2.138 123.371 121.223 0.018 0.000 2.567 260 L HA 0.312 4.694 4.340 0.070 0.000 0.225 260 L C 1.234 178.113 176.870 0.016 0.000 1.119 260 L CA 0.176 55.042 54.840 0.045 0.000 0.871 260 L CB -0.483 41.641 42.059 0.107 0.000 1.036 260 L HN 0.751 nan 8.230 nan 0.000 0.459 261 G N 0.177 108.970 108.800 -0.011 0.000 2.781 261 G HA2 -0.197 3.805 3.960 0.070 0.000 0.683 261 G HA3 -0.197 3.805 3.960 0.070 0.000 0.683 261 G C -0.377 174.564 174.900 0.068 0.000 1.390 261 G CA -0.592 44.495 45.100 -0.022 0.000 0.850 261 G HN 0.000 nan 8.290 nan 0.000 0.557 262 T N 0.663 115.263 114.554 0.077 0.000 2.867 262 T HA 0.900 5.292 4.350 0.070 0.000 0.282 262 T C 0.769 175.643 174.700 0.290 0.000 1.000 262 T CA 0.852 63.045 62.100 0.155 0.000 1.042 262 T CB 1.560 70.474 68.868 0.077 0.000 0.973 262 T HN 2.367 nan 8.240 nan 0.000 0.465 263 G N 1.215 110.265 108.800 0.417 0.000 2.356 263 G HA2 0.440 4.442 3.960 0.070 0.000 0.300 263 G HA3 0.440 4.442 3.960 0.070 0.000 0.300 263 G C -0.673 174.333 174.900 0.177 0.000 1.331 263 G CA -0.324 45.022 45.100 0.411 0.000 0.905 263 G HN 0.936 nan 8.290 nan 0.000 0.587 264 T N -1.610 112.912 114.554 -0.053 0.000 2.942 264 T HA 0.887 5.279 4.350 0.070 0.000 0.289 264 T C -0.017 174.437 174.700 -0.410 0.000 1.044 264 T CA -0.744 61.109 62.100 -0.412 0.000 1.023 264 T CB 2.407 71.011 68.868 -0.440 0.000 1.123 264 T HN 0.677 nan 8.240 nan 0.000 0.512 265 R N 0.000 120.224 120.500 -0.460 0.000 2.786 265 R HA 0.000 4.382 4.340 0.070 0.000 0.208 265 R CA 0.000 55.884 56.100 -0.360 0.000 0.921 265 R CB 0.000 30.048 30.300 -0.419 0.000 0.687 265 R HN 0.000 nan 8.270 nan 0.000 0.535