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 1syi_1_B DATA FIRST_RESID 0 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAFLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGN AVNLAVLKLN EQGLLDKLKN DATA SEQUENCE KWWYDKGEc 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 0 N HA 0.000 nan 4.740 nan 0.000 0.220 0 N C 0.000 175.522 175.510 0.020 0.000 1.280 0 N CA 0.000 53.064 53.050 0.023 0.000 0.885 0 N CB 0.000 38.494 38.487 0.011 0.000 1.341 1 K N 1.291 121.698 120.400 0.012 0.000 2.208 1 K HA 0.485 4.805 4.320 -0.000 0.000 0.247 1 K C -0.747 175.862 176.600 0.014 0.000 0.953 1 K CA -0.331 55.959 56.287 0.005 0.000 0.837 1 K CB 1.098 33.590 32.500 -0.013 0.000 1.131 1 K HN 0.024 nan 8.250 nan 0.000 0.431 2 T N 1.302 115.868 114.554 0.020 0.000 2.834 2 T HA 0.119 4.469 4.350 -0.000 0.000 0.298 2 T C 0.371 175.077 174.700 0.009 0.000 0.966 2 T CA -0.405 61.721 62.100 0.043 0.000 1.141 2 T CB 0.310 69.198 68.868 0.032 0.000 0.905 2 T HN 0.121 nan 8.240 nan 0.000 0.535 3 V N 4.990 124.904 119.914 -0.000 0.000 2.572 3 V HA 0.072 4.192 4.120 -0.000 0.000 0.291 3 V C 0.528 176.613 176.094 -0.016 0.000 1.039 3 V CA -0.385 61.840 62.300 -0.126 0.000 1.055 3 V CB 0.874 32.411 31.823 -0.476 0.000 0.969 3 V HN 0.642 nan 8.190 nan 0.000 0.482 4 V N 6.613 126.498 119.914 -0.049 0.000 2.368 4 V HA 0.228 4.348 4.120 -0.000 0.000 0.266 4 V C 0.135 176.216 176.094 -0.022 0.000 1.045 4 V CA -0.309 61.984 62.300 -0.013 0.000 0.899 4 V CB 1.328 33.135 31.823 -0.026 0.000 1.006 4 V HN 0.615 nan 8.190 nan 0.000 0.470 5 V N 4.357 124.289 119.914 0.030 0.000 2.407 5 V HA 0.384 4.504 4.120 -0.000 0.000 0.278 5 V C 0.468 176.545 176.094 -0.030 0.000 1.037 5 V CA -0.183 62.122 62.300 0.009 0.000 0.900 5 V CB 1.769 33.641 31.823 0.082 0.000 0.983 5 V HN 0.890 nan 8.190 nan 0.000 0.459 6 T N 3.741 118.259 114.554 -0.061 0.000 2.794 6 T HA 0.607 4.956 4.350 -0.000 0.000 0.280 6 T C -0.289 174.346 174.700 -0.109 0.000 0.987 6 T CA -0.032 62.017 62.100 -0.084 0.000 0.993 6 T CB 1.279 70.100 68.868 -0.079 0.000 0.939 6 T HN 0.929 nan 8.240 nan 0.000 0.449 7 T N 3.784 118.250 114.554 -0.147 0.000 2.654 7 T HA 0.757 5.106 4.350 -0.000 0.000 0.289 7 T C -1.576 172.997 174.700 -0.210 0.000 1.062 7 T CA -0.697 61.299 62.100 -0.173 0.000 1.041 7 T CB 1.219 69.980 68.868 -0.179 0.000 1.417 7 T HN 0.685 nan 8.240 nan 0.000 0.510 8 I N 1.214 121.654 120.570 -0.217 0.000 2.722 8 I HA 0.489 4.659 4.170 -0.000 0.000 0.295 8 I C -1.156 174.879 176.117 -0.137 0.000 1.161 8 I CA -1.218 59.950 61.300 -0.219 0.000 1.032 8 I CB 1.806 39.582 38.000 -0.373 0.000 1.244 8 I HN 0.573 nan 8.210 nan 0.000 0.421 9 L N 6.008 127.174 121.223 -0.096 0.000 2.536 9 L HA 0.244 4.584 4.340 -0.000 0.000 0.282 9 L C -0.615 176.266 176.870 0.018 0.000 1.147 9 L CA 0.444 55.263 54.840 -0.035 0.000 0.936 9 L CB -0.254 41.800 42.059 -0.008 0.000 1.279 9 L HN 0.489 nan 8.230 nan 0.000 0.461 10 E N 2.362 122.591 120.200 0.047 0.000 2.317 10 E HA 0.198 4.548 4.350 -0.000 0.000 0.270 10 E C -0.575 176.069 176.600 0.073 0.000 0.899 10 E CA -0.451 56.025 56.400 0.127 0.000 0.814 10 E CB 1.353 31.195 29.700 0.236 0.000 1.296 10 E HN 0.447 nan 8.360 nan 0.000 0.404 11 S N 4.141 119.827 115.700 -0.023 0.000 2.564 11 S HA 0.386 4.856 4.470 -0.000 0.000 0.278 11 S C -1.751 172.434 174.600 -0.692 0.000 1.333 11 S CA -0.862 57.184 58.200 -0.256 0.000 1.048 11 S CB 1.201 64.355 63.200 -0.077 0.000 0.900 11 S HN 0.501 nan 8.310 nan 0.000 0.505 12 P HA 0.196 nan 4.420 nan 0.000 0.259 12 P C 0.037 176.810 177.300 -0.879 0.000 1.530 12 P CA -0.190 62.266 63.100 -1.073 0.000 1.022 12 P CB -0.221 30.652 31.700 -1.378 0.000 1.514 13 Y N 0.320 120.377 120.300 -0.405 0.000 2.133 13 Y HA -0.033 4.517 4.550 -0.000 0.000 0.287 13 Y C 1.493 177.232 175.900 -0.268 0.000 1.134 13 Y CA 1.159 59.127 58.100 -0.221 0.000 1.133 13 Y CB -0.492 37.917 38.460 -0.085 0.000 0.987 13 Y HN -0.237 nan 8.280 nan 0.000 0.502 14 V N 1.195 121.065 119.914 -0.073 0.000 2.612 14 V HA 0.395 4.515 4.120 -0.000 0.000 0.301 14 V C -0.641 175.410 176.094 -0.073 0.000 1.059 14 V CA -0.883 61.352 62.300 -0.108 0.000 0.886 14 V CB 1.742 33.493 31.823 -0.120 0.000 1.007 14 V HN 0.097 nan 8.190 nan 0.000 0.426 15 M N 4.589 124.167 119.600 -0.038 0.000 2.575 15 M HA 0.646 5.126 4.480 -0.000 0.000 0.284 15 M C -1.066 175.295 176.300 0.102 0.000 1.253 15 M CA -0.793 54.520 55.300 0.023 0.000 0.861 15 M CB 2.461 35.053 32.600 -0.014 0.000 1.733 15 M HN 0.317 nan 8.290 nan 0.000 0.462 16 M N 1.800 121.449 119.600 0.082 0.000 2.200 16 M HA 0.337 4.817 4.480 -0.000 0.000 0.355 16 M C -0.213 176.147 176.300 0.101 0.000 1.283 16 M CA 0.176 55.489 55.300 0.023 0.000 1.124 16 M CB -0.084 32.472 32.600 -0.075 0.000 1.625 16 M HN 0.558 nan 8.290 nan 0.000 0.463 17 K N 1.543 121.998 120.400 0.091 0.000 2.219 17 K HA 0.138 4.457 4.320 -0.000 0.000 0.258 17 K C 0.276 176.959 176.600 0.138 0.000 1.008 17 K CA -0.351 56.004 56.287 0.114 0.000 0.928 17 K CB 0.719 33.270 32.500 0.084 0.000 0.983 17 K HN 0.471 nan 8.250 nan 0.000 0.484 18 K N 1.843 122.299 120.400 0.094 0.000 2.448 18 K HA -0.117 4.203 4.320 -0.000 0.000 0.278 18 K C -0.637 175.970 176.600 0.011 0.000 1.009 18 K CA 0.566 56.887 56.287 0.057 0.000 0.995 18 K CB -0.065 32.460 32.500 0.042 0.000 0.917 18 K HN 0.631 nan 8.250 nan 0.000 0.481 19 N N 2.679 121.340 118.700 -0.066 0.000 2.705 19 N HA -0.231 4.509 4.740 -0.000 0.000 0.255 19 N C -0.026 175.393 175.510 -0.153 0.000 1.008 19 N CA 0.757 53.717 53.050 -0.150 0.000 0.742 19 N CB -0.937 37.503 38.487 -0.078 0.000 0.906 19 N HN 0.719 nan 8.380 nan 0.000 0.541 20 H N -1.280 117.766 119.070 -0.041 0.000 2.495 20 H HA 0.046 4.602 4.556 -0.000 0.000 0.287 20 H C 1.384 176.666 175.328 -0.077 0.000 1.033 20 H CA 1.205 57.207 56.048 -0.077 0.000 1.307 20 H CB 0.022 29.713 29.762 -0.120 0.000 1.401 20 H HN 0.364 nan 8.280 nan 0.000 0.555 21 E N 0.347 120.384 120.200 -0.273 0.000 2.331 21 E HA -0.121 4.228 4.350 -0.000 0.000 0.199 21 E C 1.859 178.428 176.600 -0.052 0.000 1.008 21 E CA 1.039 57.381 56.400 -0.097 0.000 0.843 21 E CB -0.171 29.431 29.700 -0.163 0.000 0.761 21 E HN 0.583 nan 8.360 nan 0.000 0.507 22 M N -0.139 119.423 119.600 -0.063 0.000 2.419 22 M HA 0.054 4.534 4.480 -0.000 0.000 0.264 22 M C -0.038 176.249 176.300 -0.023 0.000 1.082 22 M CA 0.611 55.888 55.300 -0.039 0.000 1.119 22 M CB 0.375 32.951 32.600 -0.040 0.000 1.398 22 M HN 0.014 nan 8.290 nan 0.000 0.453 23 L N -0.612 120.601 121.223 -0.017 0.000 2.335 23 L HA 0.484 4.824 4.340 -0.000 0.000 0.268 23 L C -0.223 176.629 176.870 -0.030 0.000 1.016 23 L CA -0.842 53.986 54.840 -0.021 0.000 0.805 23 L CB 1.282 43.327 42.059 -0.024 0.000 1.311 23 L HN -0.061 nan 8.230 nan 0.000 0.456 24 E N -0.896 119.280 120.200 -0.039 0.000 2.392 24 E HA 0.478 4.827 4.350 -0.000 0.000 0.269 24 E C -0.205 176.364 176.600 -0.052 0.000 0.924 24 E CA -0.131 56.244 56.400 -0.041 0.000 0.784 24 E CB 2.304 31.989 29.700 -0.025 0.000 1.292 24 E HN 0.765 nan 8.360 nan 0.000 0.447 25 G N 2.068 110.844 108.800 -0.039 0.000 2.594 25 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.297 25 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.297 25 G C 0.647 175.545 174.900 -0.003 0.000 1.273 25 G CA 0.584 45.674 45.100 -0.017 0.000 0.974 25 G HN 0.646 nan 8.290 nan 0.000 0.552 26 N N 1.237 119.951 118.700 0.024 0.000 2.289 26 N HA -0.062 4.678 4.740 -0.000 0.000 0.184 26 N C 2.004 177.557 175.510 0.072 0.000 1.016 26 N CA 1.568 54.686 53.050 0.113 0.000 0.872 26 N CB -0.327 38.165 38.487 0.007 0.000 0.973 26 N HN 0.787 nan 8.380 nan 0.000 0.433 27 E N 0.523 120.719 120.200 -0.007 0.000 2.401 27 E HA -0.097 4.253 4.350 -0.000 0.000 0.199 27 E C 1.569 178.124 176.600 -0.074 0.000 1.023 27 E CA 0.376 56.768 56.400 -0.014 0.000 0.859 27 E CB -0.035 29.655 29.700 -0.016 0.000 0.780 27 E HN 0.382 nan 8.360 nan 0.000 0.523 28 R N -0.241 120.118 120.500 -0.235 0.000 2.189 28 R HA -0.024 4.316 4.340 -0.000 0.000 0.218 28 R C 0.136 176.145 176.300 -0.485 0.000 1.074 28 R CA 0.690 56.535 56.100 -0.426 0.000 0.991 28 R CB 0.114 29.958 30.300 -0.760 0.000 0.883 28 R HN 0.115 nan 8.270 nan 0.000 0.457 29 Y N 0.468 120.768 120.300 0.000 0.000 2.496 29 Y HA 0.325 4.875 4.550 -0.000 0.000 0.331 29 Y C 0.157 176.060 175.900 0.006 0.000 1.140 29 Y CA -1.414 56.676 58.100 -0.016 0.000 1.166 29 Y CB 1.229 39.670 38.460 -0.032 0.000 1.249 29 Y HN 0.003 nan 8.280 nan 0.000 0.479 30 E N -0.206 120.076 120.200 0.137 0.000 2.430 30 E HA 0.790 5.140 4.350 -0.000 0.000 0.279 30 E C -0.739 175.696 176.600 -0.275 0.000 1.003 30 E CA -1.125 55.307 56.400 0.053 0.000 0.801 30 E CB 2.403 32.219 29.700 0.193 0.000 1.313 30 E HN 0.941 nan 8.360 nan 0.000 0.459 31 G N -0.013 108.354 108.800 -0.722 0.000 2.353 31 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.424 31 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.424 31 G C -0.529 173.626 174.900 -1.242 0.000 1.320 31 G CA -0.309 43.806 45.100 -1.641 0.000 0.995 31 G HN 0.653 nan 8.290 nan 0.000 0.580 32 Y N -0.091 119.405 120.300 -1.340 0.000 2.081 32 Y HA -0.169 4.381 4.550 -0.000 0.000 0.280 32 Y C 3.085 178.902 175.900 -0.139 0.000 1.163 32 Y CA 3.265 61.093 58.100 -0.452 0.000 1.135 32 Y CB -0.381 38.062 38.460 -0.029 0.000 0.970 32 Y HN 0.572 nan 8.280 nan 0.000 0.498 33 C N -1.028 118.335 119.300 0.105 0.000 2.446 33 C HA -0.077 4.383 4.460 -0.000 0.000 0.279 33 C C 2.725 177.651 174.990 -0.107 0.000 1.366 33 C CA 0.771 59.788 59.018 -0.002 0.000 1.763 33 C CB -1.106 26.671 27.740 0.062 0.000 1.929 33 C HN 0.515 nan 8.230 nan 0.000 0.509 34 V N 1.134 120.984 119.914 -0.106 0.000 2.307 34 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 34 V C 2.122 178.208 176.094 -0.013 0.000 1.045 34 V CA 2.148 64.430 62.300 -0.030 0.000 1.024 34 V CB -0.621 31.203 31.823 0.001 0.000 0.651 34 V HN 0.437 nan 8.190 nan 0.000 0.449 35 D N -0.041 120.338 120.400 -0.035 0.000 2.097 35 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 35 D C 1.954 178.189 176.300 -0.107 0.000 0.984 35 D CA 1.072 55.074 54.000 0.003 0.000 0.826 35 D CB -0.344 40.519 40.800 0.105 0.000 0.973 35 D HN 0.318 nan 8.370 nan 0.000 0.460 36 L N 0.933 122.012 121.223 -0.240 0.000 2.083 36 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 36 L C 2.073 178.801 176.870 -0.235 0.000 1.083 36 L CA 1.718 56.379 54.840 -0.298 0.000 0.752 36 L CB -0.780 41.001 42.059 -0.464 0.000 0.899 36 L HN -0.025 nan 8.230 nan 0.000 0.433 37 A N -0.500 122.189 122.820 -0.218 0.000 1.902 37 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 37 A C 2.458 179.793 177.584 -0.415 0.000 1.181 37 A CA 1.828 53.686 52.037 -0.299 0.000 0.623 37 A CB -1.169 17.692 19.000 -0.232 0.000 0.818 37 A HN 0.573 nan 8.150 nan 0.000 0.443 38 A N -0.566 122.141 122.820 -0.187 0.000 1.933 38 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 38 A C 1.967 179.476 177.584 -0.125 0.000 1.175 38 A CA 1.666 53.660 52.037 -0.072 0.000 0.628 38 A CB -0.382 18.666 19.000 0.080 0.000 0.814 38 A HN 0.462 nan 8.150 nan 0.000 0.444 39 E N -0.001 120.137 120.200 -0.103 0.000 2.072 39 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 39 E C 2.076 178.660 176.600 -0.027 0.000 0.985 39 E CA 0.868 57.250 56.400 -0.031 0.000 0.801 39 E CB -0.363 29.331 29.700 -0.010 0.000 0.750 39 E HN 0.548 nan 8.360 nan 0.000 0.452 40 I N 1.205 121.691 120.570 -0.140 0.000 2.179 40 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 40 I C 2.454 178.353 176.117 -0.362 0.000 1.088 40 I CA 1.138 62.345 61.300 -0.155 0.000 1.357 40 I CB -1.492 36.427 38.000 -0.134 0.000 1.051 40 I HN -0.050 nan 8.210 nan 0.000 0.409 41 A N 0.772 123.198 122.820 -0.656 0.000 1.908 41 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 41 A C 2.470 179.659 177.584 -0.659 0.000 1.181 41 A CA 2.102 53.417 52.037 -1.204 0.000 0.627 41 A CB -0.621 17.816 19.000 -0.937 0.000 0.818 41 A HN 0.413 nan 8.150 nan 0.000 0.445 42 K N -1.277 118.914 120.400 -0.348 0.000 2.026 42 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 42 K C 2.045 178.476 176.600 -0.281 0.000 1.048 42 K CA 1.657 57.786 56.287 -0.263 0.000 0.929 42 K CB -0.336 32.024 32.500 -0.234 0.000 0.713 42 K HN 0.650 nan 8.250 nan 0.000 0.439 43 H N -0.575 118.388 119.070 -0.179 0.000 2.389 43 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 43 H C 2.129 177.394 175.328 -0.105 0.000 1.081 43 H CA 1.534 57.512 56.048 -0.116 0.000 1.345 43 H CB -0.060 29.648 29.762 -0.089 0.000 1.393 43 H HN 0.348 nan 8.280 nan 0.000 0.520 44 C N -0.166 119.099 119.300 -0.058 0.000 2.539 44 C HA 0.212 4.672 4.460 -0.000 0.000 0.268 44 C C 1.618 176.614 174.990 0.009 0.000 1.395 44 C CA 0.634 59.659 59.018 0.012 0.000 1.757 44 C CB -0.635 27.189 27.740 0.141 0.000 1.851 44 C HN 0.811 nan 8.230 nan 0.000 0.545 45 G N 1.522 110.247 108.800 -0.126 0.000 2.256 45 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.272 45 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.272 45 G C -0.336 174.599 174.900 0.057 0.000 1.076 45 G CA 0.418 45.487 45.100 -0.050 0.000 0.882 45 G HN 0.752 nan 8.290 nan 0.000 0.497 46 F N -1.646 118.331 119.950 0.044 0.000 2.588 46 F HA 0.901 5.428 4.527 -0.000 0.000 0.314 46 F C -0.307 175.578 175.800 0.141 0.000 1.069 46 F CA -2.665 55.376 58.000 0.067 0.000 0.931 46 F CB 1.211 40.242 39.000 0.051 0.000 1.260 46 F HN -0.086 nan 8.300 nan 0.000 0.465 47 K N 2.296 122.968 120.400 0.454 0.000 2.118 47 K HA 0.396 4.716 4.320 -0.000 0.000 0.267 47 K C -1.170 175.738 176.600 0.513 0.000 0.991 47 K CA -0.384 56.115 56.287 0.355 0.000 0.916 47 K CB 1.587 34.175 32.500 0.147 0.000 1.041 47 K HN 0.967 nan 8.250 nan 0.000 0.455 48 Y N -1.849 118.587 120.300 0.226 0.000 2.615 48 Y HA 0.559 5.108 4.550 -0.000 0.000 0.341 48 Y C -0.821 175.139 175.900 0.100 0.000 1.089 48 Y CA -1.312 56.900 58.100 0.186 0.000 1.049 48 Y CB 1.796 40.445 38.460 0.315 0.000 1.296 48 Y HN 0.393 nan 8.280 nan 0.000 0.470 49 K N 3.051 123.505 120.400 0.090 0.000 2.463 49 K HA 0.499 4.819 4.320 -0.000 0.000 0.255 49 K C -1.822 174.840 176.600 0.104 0.000 0.942 49 K CA -0.579 55.714 56.287 0.009 0.000 0.814 49 K CB 1.239 33.745 32.500 0.011 0.000 1.122 49 K HN 0.903 nan 8.250 nan 0.000 0.425 50 L N 3.991 125.279 121.223 0.108 0.000 2.367 50 L HA 0.288 4.628 4.340 -0.000 0.000 0.275 50 L C 0.329 177.191 176.870 -0.013 0.000 1.129 50 L CA -0.173 54.705 54.840 0.064 0.000 0.839 50 L CB 1.121 43.199 42.059 0.031 0.000 1.133 50 L HN 0.795 nan 8.230 nan 0.000 0.453 51 T N 0.457 114.965 114.554 -0.078 0.000 2.906 51 T HA 0.599 4.949 4.350 -0.000 0.000 0.295 51 T C -0.461 174.148 174.700 -0.151 0.000 1.061 51 T CA -0.873 61.181 62.100 -0.076 0.000 1.000 51 T CB 2.066 70.915 68.868 -0.030 0.000 1.103 51 T HN 0.147 nan 8.240 nan 0.000 0.486 52 I N 2.718 123.212 120.570 -0.127 0.000 2.315 52 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 52 I C 0.927 176.990 176.117 -0.091 0.000 1.006 52 I CA -1.190 60.026 61.300 -0.140 0.000 1.265 52 I CB 1.214 39.152 38.000 -0.102 0.000 1.387 52 I HN 0.691 nan 8.210 nan 0.000 0.475 53 V N 7.772 127.621 119.914 -0.108 0.000 2.625 53 V HA 0.001 4.121 4.120 -0.000 0.000 0.305 53 V C 1.658 177.720 176.094 -0.053 0.000 1.055 53 V CA 1.037 63.288 62.300 -0.082 0.000 1.209 53 V CB 0.904 32.659 31.823 -0.113 0.000 0.877 53 V HN 1.042 nan 8.190 nan 0.000 0.489 54 G N 5.209 113.992 108.800 -0.028 0.000 2.529 54 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 54 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 54 G C 0.895 175.789 174.900 -0.009 0.000 1.177 54 G CA 1.057 46.149 45.100 -0.013 0.000 0.773 54 G HN 1.048 nan 8.290 nan 0.000 0.573 55 D N -0.565 119.831 120.400 -0.006 0.000 2.340 55 D HA 0.236 4.876 4.640 -0.000 0.000 0.220 55 D C 1.692 177.990 176.300 -0.004 0.000 1.039 55 D CA 0.585 54.587 54.000 0.003 0.000 0.866 55 D CB -0.711 40.100 40.800 0.018 0.000 0.913 55 D HN 0.582 nan 8.370 nan 0.000 0.523 56 G N 0.219 109.000 108.800 -0.032 0.000 2.225 56 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.267 56 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.267 56 G C 0.017 174.881 174.900 -0.059 0.000 1.024 56 G CA 0.574 45.643 45.100 -0.052 0.000 0.784 56 G HN 0.507 nan 8.290 nan 0.000 0.507 57 K N -1.895 118.467 120.400 -0.063 0.000 2.295 57 K HA 0.617 4.937 4.320 -0.000 0.000 0.239 57 K C 0.594 177.124 176.600 -0.117 0.000 0.991 57 K CA -1.108 55.172 56.287 -0.012 0.000 0.845 57 K CB 1.180 33.724 32.500 0.072 0.000 1.197 57 K HN -0.016 nan 8.250 nan 0.000 0.441 58 Y N 0.341 120.676 120.300 0.057 0.000 2.153 58 Y HA 0.117 4.667 4.550 -0.000 0.000 0.289 58 Y C 1.118 177.078 175.900 0.099 0.000 1.119 58 Y CA 1.022 59.157 58.100 0.057 0.000 1.116 58 Y CB 0.503 38.994 38.460 0.051 0.000 1.004 58 Y HN 0.762 nan 8.280 nan 0.000 0.501 59 G N -0.732 108.248 108.800 0.299 0.000 1.875 59 G HA2 0.501 4.461 3.960 -0.000 0.000 0.218 59 G HA3 0.501 4.461 3.960 -0.000 0.000 0.218 59 G C -1.757 173.379 174.900 0.393 0.000 1.648 59 G CA -0.350 44.948 45.100 0.330 0.000 0.941 59 G HN 0.410 nan 8.290 nan 0.000 0.689 60 A N 2.567 125.572 122.820 0.308 0.000 2.539 60 A HA 0.941 5.261 4.320 -0.000 0.000 0.296 60 A C -0.285 177.133 177.584 -0.277 0.000 1.073 60 A CA -0.854 51.226 52.037 0.072 0.000 0.700 60 A CB 1.880 20.892 19.000 0.020 0.000 1.296 60 A HN 0.875 nan 8.150 nan 0.000 0.405 61 R N 0.860 120.886 120.500 -0.789 0.000 2.346 61 R HA 0.331 4.670 4.340 -0.000 0.000 0.311 61 R C -1.168 174.849 176.300 -0.472 0.000 0.983 61 R CA -0.402 55.065 56.100 -1.054 0.000 0.880 61 R CB 0.886 30.229 30.300 -1.596 0.000 1.100 61 R HN 0.849 nan 8.270 nan 0.000 0.453 62 D N 3.011 123.220 120.400 -0.319 0.000 2.358 62 D HA 0.104 4.743 4.640 -0.000 0.000 0.258 62 D C 1.123 177.325 176.300 -0.162 0.000 1.223 62 D CA 0.249 54.145 54.000 -0.175 0.000 0.886 62 D CB 1.373 42.109 40.800 -0.107 0.000 1.120 62 D HN 0.593 nan 8.370 nan 0.000 0.482 63 A N 4.269 127.014 122.820 -0.126 0.000 1.927 63 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 63 A C 1.744 179.288 177.584 -0.068 0.000 1.185 63 A CA 1.778 53.759 52.037 -0.094 0.000 0.639 63 A CB -0.338 18.626 19.000 -0.060 0.000 0.820 63 A HN 0.739 nan 8.150 nan 0.000 0.451 64 D N -1.040 119.327 120.400 -0.055 0.000 2.107 64 D HA -0.090 4.550 4.640 -0.000 0.000 0.204 64 D C 2.321 178.599 176.300 -0.036 0.000 0.978 64 D CA 2.261 56.238 54.000 -0.037 0.000 0.852 64 D CB -0.835 39.949 40.800 -0.028 0.000 1.008 64 D HN 0.600 nan 8.370 nan 0.000 0.458 65 T N -1.083 113.446 114.554 -0.041 0.000 3.035 65 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 65 T C 0.933 175.615 174.700 -0.031 0.000 1.109 65 T CA 0.531 62.612 62.100 -0.030 0.000 1.119 65 T CB -0.076 68.774 68.868 -0.031 0.000 0.900 65 T HN 0.139 nan 8.240 nan 0.000 0.503 66 K N 0.490 120.848 120.400 -0.071 0.000 3.129 66 K HA -0.123 4.197 4.320 -0.000 0.000 0.273 66 K C -0.514 176.044 176.600 -0.071 0.000 1.123 66 K CA 0.374 56.599 56.287 -0.102 0.000 0.800 66 K CB -2.060 30.418 32.500 -0.037 0.000 1.238 66 K HN 0.570 nan 8.250 nan 0.000 0.492 67 I N 0.302 120.839 120.570 -0.055 0.000 2.385 67 I HA 0.233 4.403 4.170 -0.000 0.000 0.294 67 I C 0.426 176.570 176.117 0.046 0.000 0.988 67 I CA -0.682 60.678 61.300 0.100 0.000 1.265 67 I CB 0.683 38.710 38.000 0.044 0.000 1.388 67 I HN 0.008 nan 8.210 nan 0.000 0.480 68 W N 5.713 127.192 121.300 0.298 0.000 2.351 68 W HA 0.250 4.910 4.660 -0.000 0.000 0.311 68 W C 0.338 176.990 176.519 0.222 0.000 1.168 68 W CA -0.148 57.312 57.345 0.192 0.000 1.200 68 W CB 0.749 30.246 29.460 0.063 0.000 1.221 68 W HN 0.502 nan 8.180 nan 0.000 0.519 69 N N 1.564 120.466 118.700 0.337 0.000 2.725 69 N HA 0.790 5.530 4.740 -0.000 0.000 0.312 69 N C 0.608 176.245 175.510 0.212 0.000 1.295 69 N CA 0.044 53.230 53.050 0.226 0.000 0.914 69 N CB -0.092 38.470 38.487 0.124 0.000 1.177 69 N HN 0.682 nan 8.380 nan 0.000 0.601 70 G N -0.787 108.088 108.800 0.125 0.000 2.641 70 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 70 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 70 G C 0.676 175.603 174.900 0.044 0.000 1.315 70 G CA 0.553 45.694 45.100 0.068 0.000 0.907 70 G HN 0.684 nan 8.290 nan 0.000 0.572 71 M N -0.657 118.933 119.600 -0.017 0.000 2.149 71 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 71 M C 2.773 179.049 176.300 -0.041 0.000 1.064 71 M CA 2.046 57.318 55.300 -0.047 0.000 1.102 71 M CB -0.586 31.960 32.600 -0.090 0.000 1.369 71 M HN 0.374 nan 8.290 nan 0.000 0.408 72 V N 0.280 120.189 119.914 -0.008 0.000 2.295 72 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 72 V C 2.607 178.630 176.094 -0.119 0.000 1.049 72 V CA 2.220 64.453 62.300 -0.112 0.000 1.024 72 V CB -1.644 30.129 31.823 -0.083 0.000 0.648 72 V HN 0.626 nan 8.190 nan 0.000 0.447 73 G N -0.572 108.279 108.800 0.084 0.000 2.440 73 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 73 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 73 G C 1.449 176.430 174.900 0.134 0.000 1.154 73 G CA 0.839 46.054 45.100 0.191 0.000 0.767 73 G HN 0.577 nan 8.290 nan 0.000 0.552 74 E N -0.033 120.211 120.200 0.073 0.000 2.153 74 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 74 E C 2.539 179.120 176.600 -0.031 0.000 0.988 74 E CA 0.509 56.935 56.400 0.043 0.000 0.811 74 E CB -0.128 29.574 29.700 0.003 0.000 0.746 74 E HN 0.432 nan 8.360 nan 0.000 0.466 75 L N 0.217 121.372 121.223 -0.114 0.000 2.068 75 L HA -0.117 4.222 4.340 -0.000 0.000 0.204 75 L C 2.504 179.236 176.870 -0.231 0.000 1.076 75 L CA 0.489 55.226 54.840 -0.172 0.000 0.753 75 L CB -0.421 41.501 42.059 -0.228 0.000 0.910 75 L HN -0.001 nan 8.230 nan 0.000 0.439 76 V N -0.767 118.932 119.914 -0.359 0.000 2.324 76 V HA -0.310 3.810 4.120 -0.000 0.000 0.250 76 V C 1.706 177.490 176.094 -0.516 0.000 1.060 76 V CA 1.850 63.823 62.300 -0.545 0.000 1.042 76 V CB -0.711 30.600 31.823 -0.853 0.000 0.650 76 V HN 0.377 nan 8.190 nan 0.000 0.450 77 Y N 0.331 120.608 120.300 -0.039 0.000 2.495 77 Y HA 0.480 5.030 4.550 -0.000 0.000 0.293 77 Y C 1.753 177.636 175.900 -0.029 0.000 1.186 77 Y CA -0.095 57.995 58.100 -0.017 0.000 1.266 77 Y CB -0.401 38.065 38.460 0.009 0.000 1.101 77 Y HN 0.307 nan 8.280 nan 0.000 0.517 78 G N 0.475 109.286 108.800 0.018 0.000 2.198 78 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 78 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 78 G C 1.240 176.145 174.900 0.009 0.000 1.025 78 G CA 0.406 45.505 45.100 -0.002 0.000 0.769 78 G HN 0.272 nan 8.290 nan 0.000 0.507 79 K N -0.604 119.809 120.400 0.021 0.000 2.379 79 K HA 0.537 4.856 4.320 -0.000 0.000 0.194 79 K C 1.068 177.660 176.600 -0.014 0.000 1.031 79 K CA 1.080 57.376 56.287 0.014 0.000 1.037 79 K CB 0.680 33.201 32.500 0.035 0.000 0.824 79 K HN 1.083 nan 8.250 nan 0.000 0.516 80 A N 0.517 123.316 122.820 -0.036 0.000 2.572 80 A HA 0.420 4.740 4.320 -0.000 0.000 0.295 80 A C -0.454 177.081 177.584 -0.083 0.000 1.072 80 A CA -0.637 51.366 52.037 -0.056 0.000 0.691 80 A CB 1.179 20.143 19.000 -0.060 0.000 1.291 80 A HN -0.071 nan 8.150 nan 0.000 0.404 81 D N 0.063 120.403 120.400 -0.099 0.000 2.301 81 D HA 0.189 4.829 4.640 -0.000 0.000 0.206 81 D C 0.154 176.363 176.300 -0.152 0.000 0.979 81 D CA 1.222 55.142 54.000 -0.133 0.000 0.874 81 D CB 0.749 41.450 40.800 -0.166 0.000 0.968 81 D HN 0.490 nan 8.370 nan 0.000 0.510 82 I N -0.383 120.106 120.570 -0.135 0.000 2.908 82 I HA 0.432 4.602 4.170 -0.000 0.000 0.300 82 I C -2.033 174.026 176.117 -0.096 0.000 1.385 82 I CA -0.844 60.381 61.300 -0.125 0.000 1.004 82 I CB 2.207 40.127 38.000 -0.132 0.000 1.309 82 I HN -0.207 nan 8.210 nan 0.000 0.449 83 A N 7.743 130.510 122.820 -0.087 0.000 2.304 83 A HA 0.798 5.118 4.320 -0.000 0.000 0.314 83 A C -1.106 176.462 177.584 -0.026 0.000 1.187 83 A CA -0.404 51.593 52.037 -0.066 0.000 0.810 83 A CB 0.647 19.602 19.000 -0.075 0.000 1.183 83 A HN 0.554 nan 8.150 nan 0.000 0.487 84 I N 2.536 123.080 120.570 -0.043 0.000 2.437 84 I HA 0.624 4.794 4.170 -0.000 0.000 0.279 84 I C 0.222 176.307 176.117 -0.053 0.000 1.028 84 I CA 0.072 61.343 61.300 -0.049 0.000 1.142 84 I CB 1.281 39.222 38.000 -0.099 0.000 1.266 84 I HN 0.828 nan 8.210 nan 0.000 0.461 85 A N 7.518 130.342 122.820 0.008 0.000 2.483 85 A HA 0.661 4.981 4.320 -0.000 0.000 0.294 85 A C -2.811 174.726 177.584 -0.079 0.000 1.077 85 A CA -0.817 51.191 52.037 -0.050 0.000 0.633 85 A CB 1.057 19.997 19.000 -0.100 0.000 1.318 85 A HN 0.350 nan 8.150 nan 0.000 0.455 86 P HA 0.284 nan 4.420 nan 0.000 0.226 86 P C -0.785 175.937 177.300 -0.963 0.000 1.783 86 P CA 0.198 62.464 63.100 -1.391 0.000 0.980 86 P CB -0.445 30.133 31.700 -1.871 0.000 1.967 87 L N 2.067 123.114 121.223 -0.294 0.000 2.260 87 L HA 0.309 4.648 4.340 -0.000 0.000 0.289 87 L C 0.102 177.044 176.870 0.120 0.000 1.057 87 L CA 0.166 55.057 54.840 0.085 0.000 0.811 87 L CB 0.721 42.945 42.059 0.275 0.000 1.184 87 L HN -0.044 nan 8.230 nan 0.000 0.429 88 T N 6.449 121.065 114.554 0.104 0.000 2.870 88 T HA 0.321 4.671 4.350 -0.000 0.000 0.300 88 T C 0.551 175.069 174.700 -0.303 0.000 0.989 88 T CA 0.004 62.106 62.100 0.004 0.000 1.139 88 T CB 0.010 68.868 68.868 -0.017 0.000 0.920 88 T HN 0.408 nan 8.240 nan 0.000 0.537 89 I N 4.668 124.890 120.570 -0.580 0.000 2.494 89 I HA 0.167 4.336 4.170 -0.000 0.000 0.289 89 I C 1.145 176.987 176.117 -0.457 0.000 1.106 89 I CA -0.008 60.691 61.300 -1.002 0.000 1.369 89 I CB -0.053 37.471 38.000 -0.793 0.000 1.410 89 I HN 0.710 nan 8.210 nan 0.000 0.523 90 T N 2.630 117.012 114.554 -0.286 0.000 2.916 90 T HA 0.368 4.718 4.350 -0.000 0.000 0.292 90 T C 0.572 175.280 174.700 0.013 0.000 1.055 90 T CA -0.911 61.144 62.100 -0.075 0.000 1.009 90 T CB 1.997 70.875 68.868 0.017 0.000 1.118 90 T HN 0.457 nan 8.240 nan 0.000 0.497 91 L N 2.377 123.613 121.223 0.022 0.000 1.994 91 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 91 L C 2.646 179.573 176.870 0.095 0.000 1.071 91 L CA 2.311 57.179 54.840 0.047 0.000 0.745 91 L CB -0.684 41.391 42.059 0.027 0.000 0.892 91 L HN 0.758 nan 8.230 nan 0.000 0.431 92 V N -2.130 117.861 119.914 0.130 0.000 2.392 92 V HA -0.269 3.850 4.120 -0.000 0.000 0.249 92 V C 2.556 178.796 176.094 0.243 0.000 1.059 92 V CA 2.079 64.510 62.300 0.218 0.000 1.051 92 V CB -1.160 30.828 31.823 0.276 0.000 0.658 92 V HN 0.474 nan 8.190 nan 0.000 0.455 93 R N 0.337 120.959 120.500 0.203 0.000 2.073 93 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 93 R C 2.439 178.767 176.300 0.047 0.000 1.120 93 R CA 1.483 57.620 56.100 0.062 0.000 0.967 93 R CB -0.389 30.091 30.300 0.301 0.000 0.862 93 R HN 0.604 nan 8.270 nan 0.000 0.436 94 E N 1.321 121.650 120.200 0.216 0.000 2.267 94 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 94 E C 1.200 177.815 176.600 0.025 0.000 0.998 94 E CA 1.277 57.782 56.400 0.174 0.000 0.830 94 E CB 0.104 29.911 29.700 0.179 0.000 0.751 94 E HN 0.338 nan 8.360 nan 0.000 0.491 95 E N -0.801 119.409 120.200 0.017 0.000 2.274 95 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 95 E C 1.716 178.274 176.600 -0.070 0.000 0.996 95 E CA 1.158 57.558 56.400 0.001 0.000 0.840 95 E CB 0.372 30.107 29.700 0.058 0.000 0.772 95 E HN 0.390 nan 8.360 nan 0.000 0.491 96 V N -1.685 118.114 119.914 -0.191 0.000 3.612 96 V HA 0.286 4.405 4.120 -0.000 0.000 0.268 96 V C 0.664 176.531 176.094 -0.379 0.000 1.365 96 V CA -0.313 61.792 62.300 -0.325 0.000 1.044 96 V CB -0.213 31.245 31.823 -0.609 0.000 0.820 96 V HN 0.127 nan 8.190 nan 0.000 0.444 97 I N -2.936 117.411 120.570 -0.371 0.000 3.191 97 I HA 0.733 4.902 4.170 -0.000 0.000 0.313 97 I C -1.694 174.209 176.117 -0.357 0.000 1.193 97 I CA -0.830 60.227 61.300 -0.405 0.000 0.968 97 I CB 2.192 39.854 38.000 -0.563 0.000 1.262 97 I HN -0.193 nan 8.210 nan 0.000 0.456 98 D N 1.835 122.029 120.400 -0.343 0.000 2.193 98 D HA 0.584 5.224 4.640 -0.000 0.000 0.249 98 D C -1.327 174.780 176.300 -0.322 0.000 1.034 98 D CA 0.294 54.161 54.000 -0.221 0.000 0.902 98 D CB 1.880 42.605 40.800 -0.125 0.000 1.182 98 D HN 0.293 nan 8.370 nan 0.000 0.436 99 F N 0.363 120.293 119.950 -0.034 0.000 2.532 99 F HA 0.257 4.784 4.527 -0.000 0.000 0.321 99 F C 0.948 176.753 175.800 0.008 0.000 1.089 99 F CA -0.815 57.180 58.000 -0.008 0.000 0.926 99 F CB 1.591 40.584 39.000 -0.011 0.000 1.168 99 F HN 0.142 nan 8.300 nan 0.000 0.459 100 S N 2.195 118.051 115.700 0.260 0.000 2.655 100 S HA 0.459 4.928 4.470 -0.000 0.000 0.265 100 S C -0.082 174.610 174.600 0.153 0.000 1.240 100 S CA -1.035 57.266 58.200 0.167 0.000 0.986 100 S CB 0.697 63.996 63.200 0.166 0.000 0.985 100 S HN 0.375 nan 8.310 nan 0.000 0.562 101 K N 1.224 121.682 120.400 0.097 0.000 2.336 101 K HA 0.278 4.598 4.320 -0.000 0.000 0.262 101 K C -2.535 174.102 176.600 0.061 0.000 0.992 101 K CA -1.720 54.598 56.287 0.052 0.000 0.927 101 K CB -0.736 31.785 32.500 0.035 0.000 0.956 101 K HN 0.455 nan 8.250 nan 0.000 0.495 102 P HA -0.041 nan 4.420 nan 0.000 0.266 102 P C 0.133 177.440 177.300 0.012 0.000 1.195 102 P CA 0.207 63.250 63.100 -0.096 0.000 0.768 102 P CB 0.097 31.689 31.700 -0.180 0.000 0.838 103 F N 0.920 120.917 119.950 0.078 0.000 2.720 103 F HA 0.516 5.043 4.527 -0.000 0.000 0.301 103 F C 0.349 176.222 175.800 0.122 0.000 1.103 103 F CA -0.236 57.833 58.000 0.115 0.000 1.291 103 F CB 0.175 39.281 39.000 0.176 0.000 1.086 103 F HN 0.114 nan 8.300 nan 0.000 0.592 104 M N 0.882 120.308 119.600 -0.291 0.000 2.322 104 M HA 0.477 4.957 4.480 -0.000 0.000 0.285 104 M C -1.565 174.478 176.300 -0.428 0.000 1.119 104 M CA -0.274 54.882 55.300 -0.239 0.000 0.953 104 M CB 1.985 34.508 32.600 -0.129 0.000 1.701 104 M HN -0.085 nan 8.290 nan 0.000 0.479 105 S N 4.974 120.482 115.700 -0.320 0.000 2.585 105 S HA 0.905 5.375 4.470 -0.000 0.000 0.277 105 S C -0.669 173.696 174.600 -0.393 0.000 1.241 105 S CA -0.751 57.244 58.200 -0.341 0.000 1.041 105 S CB 1.254 64.322 63.200 -0.219 0.000 0.987 105 S HN 0.656 nan 8.310 nan 0.000 0.512 106 L N -0.866 120.108 121.223 -0.414 0.000 2.947 106 L HA 1.054 5.394 4.340 -0.000 0.000 0.272 106 L C -0.542 176.138 176.870 -0.315 0.000 1.071 106 L CA -1.076 53.541 54.840 -0.373 0.000 0.987 106 L CB 1.234 42.978 42.059 -0.525 0.000 1.577 106 L HN 0.764 nan 8.230 nan 0.000 0.373 107 G N 0.004 108.638 108.800 -0.277 0.000 2.667 107 G HA2 0.534 4.494 3.960 -0.000 0.000 0.294 107 G HA3 0.534 4.494 3.960 -0.000 0.000 0.294 107 G C -1.404 173.327 174.900 -0.281 0.000 1.467 107 G CA -0.884 44.042 45.100 -0.290 0.000 0.852 107 G HN 0.708 nan 8.290 nan 0.000 0.521 108 I N 1.521 121.858 120.570 -0.387 0.000 2.692 108 I HA 0.329 4.499 4.170 -0.000 0.000 0.284 108 I C 0.923 176.902 176.117 -0.230 0.000 1.159 108 I CA 0.380 61.471 61.300 -0.348 0.000 1.423 108 I CB 1.065 38.727 38.000 -0.563 0.000 1.380 108 I HN 0.631 nan 8.210 nan 0.000 0.580 109 S N 5.990 121.605 115.700 -0.142 0.000 2.651 109 S HA 0.684 5.154 4.470 -0.000 0.000 0.279 109 S C -0.783 173.788 174.600 -0.048 0.000 1.148 109 S CA -1.005 57.148 58.200 -0.079 0.000 0.837 109 S CB 1.803 64.974 63.200 -0.048 0.000 1.138 109 S HN 0.406 nan 8.310 nan 0.000 0.478 110 I N 1.629 122.188 120.570 -0.019 0.000 2.336 110 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 110 I C -0.294 175.837 176.117 0.023 0.000 0.991 110 I CA -0.482 60.814 61.300 -0.007 0.000 1.227 110 I CB 1.576 39.568 38.000 -0.013 0.000 1.366 110 I HN 0.675 nan 8.210 nan 0.000 0.466 111 M N 8.864 128.497 119.600 0.055 0.000 2.227 111 M HA 0.636 5.116 4.480 -0.000 0.000 0.335 111 M C -1.153 175.211 176.300 0.107 0.000 1.053 111 M CA -0.452 54.912 55.300 0.107 0.000 0.973 111 M CB 1.333 34.048 32.600 0.192 0.000 1.623 111 M HN 0.624 nan 8.290 nan 0.000 0.434 112 I N 0.772 121.394 120.570 0.085 0.000 3.002 112 I HA 0.613 4.782 4.170 -0.000 0.000 0.310 112 I C -1.066 175.100 176.117 0.082 0.000 1.087 112 I CA -1.158 60.187 61.300 0.075 0.000 1.017 112 I CB 1.920 39.947 38.000 0.045 0.000 1.226 112 I HN 0.716 nan 8.210 nan 0.000 0.443 113 K N 2.482 122.930 120.400 0.080 0.000 2.185 113 K HA 0.279 4.599 4.320 -0.000 0.000 0.271 113 K C -0.390 176.242 176.600 0.053 0.000 1.013 113 K CA -0.488 55.842 56.287 0.071 0.000 0.943 113 K CB 0.824 33.367 32.500 0.071 0.000 0.998 113 K HN 0.580 nan 8.250 nan 0.000 0.468 114 K N 1.499 121.927 120.400 0.045 0.000 2.484 114 K HA -0.036 4.284 4.320 -0.000 0.000 0.280 114 K C 0.718 177.337 176.600 0.032 0.000 1.013 114 K CA 1.215 57.524 56.287 0.036 0.000 1.029 114 K CB 0.335 32.855 32.500 0.032 0.000 0.902 114 K HN 0.962 nan 8.250 nan 0.000 0.481 115 G N 2.187 111.003 108.800 0.028 0.000 2.232 115 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.226 115 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.226 115 G C 0.211 175.125 174.900 0.024 0.000 0.996 115 G CA -0.127 44.987 45.100 0.024 0.000 0.626 115 G HN 0.578 nan 8.290 nan 0.000 0.509 116 T N 4.259 118.830 114.554 0.028 0.000 2.867 116 T HA 0.422 4.771 4.350 -0.000 0.000 0.297 116 T C -1.401 173.309 174.700 0.016 0.000 0.989 116 T CA 0.423 62.538 62.100 0.026 0.000 1.159 116 T CB 1.478 70.365 68.868 0.032 0.000 0.928 116 T HN 0.260 nan 8.240 nan 0.000 0.538 117 P HA 0.239 nan 4.420 nan 0.000 0.232 117 P C -0.829 176.469 177.300 -0.002 0.000 1.738 117 P CA -0.035 63.068 63.100 0.006 0.000 0.948 117 P CB -0.232 31.472 31.700 0.006 0.000 1.943 118 I N 1.156 121.724 120.570 -0.004 0.000 2.619 118 I HA 0.231 4.401 4.170 -0.000 0.000 0.292 118 I C 0.923 177.033 176.117 -0.012 0.000 1.100 118 I CA -0.716 60.573 61.300 -0.017 0.000 1.043 118 I CB 2.455 40.438 38.000 -0.029 0.000 1.239 118 I HN 0.057 nan 8.210 nan 0.000 0.420 119 E N 2.566 122.757 120.200 -0.016 0.000 2.571 119 E HA 0.141 4.491 4.350 -0.000 0.000 0.222 119 E C -0.024 176.571 176.600 -0.008 0.000 0.904 119 E CA 0.035 56.430 56.400 -0.008 0.000 1.157 119 E CB 1.199 30.896 29.700 -0.005 0.000 1.158 119 E HN 0.674 nan 8.360 nan 0.000 0.540 120 S N -0.956 114.734 115.700 -0.016 0.000 2.643 120 S HA 0.613 5.082 4.470 -0.000 0.000 0.270 120 S C 0.713 175.305 174.600 -0.013 0.000 1.166 120 S CA -0.339 57.860 58.200 -0.003 0.000 0.815 120 S CB 1.268 64.471 63.200 0.005 0.000 1.139 120 S HN -0.018 nan 8.310 nan 0.000 0.472 121 A N 0.486 123.332 122.820 0.043 0.000 1.933 121 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 121 A C 1.923 179.509 177.584 0.003 0.000 1.175 121 A CA 1.806 53.886 52.037 0.073 0.000 0.628 121 A CB -1.102 18.094 19.000 0.326 0.000 0.814 121 A HN 0.900 nan 8.150 nan 0.000 0.444 122 E N -0.204 119.995 120.200 -0.001 0.000 2.051 122 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 122 E C 1.367 177.938 176.600 -0.050 0.000 0.991 122 E CA 1.267 57.649 56.400 -0.031 0.000 0.799 122 E CB -0.116 29.565 29.700 -0.032 0.000 0.748 122 E HN 0.548 nan 8.360 nan 0.000 0.449 123 D N 0.565 120.934 120.400 -0.052 0.000 2.116 123 D HA -0.189 4.450 4.640 -0.000 0.000 0.193 123 D C 1.981 178.225 176.300 -0.095 0.000 0.998 123 D CA 0.670 54.636 54.000 -0.058 0.000 0.836 123 D CB -0.337 40.434 40.800 -0.048 0.000 0.951 123 D HN 0.115 nan 8.370 nan 0.000 0.449 124 L N 1.287 122.410 121.223 -0.167 0.000 1.990 124 L HA -0.203 4.136 4.340 -0.000 0.000 0.213 124 L C 2.509 179.213 176.870 -0.277 0.000 1.072 124 L CA 1.928 56.564 54.840 -0.340 0.000 0.755 124 L CB -1.139 40.538 42.059 -0.636 0.000 0.889 124 L HN 0.090 nan 8.230 nan 0.000 0.432 125 S N -1.475 114.115 115.700 -0.183 0.000 2.442 125 S HA -0.177 4.293 4.470 -0.000 0.000 0.236 125 S C 1.512 176.103 174.600 -0.015 0.000 1.007 125 S CA 0.867 59.048 58.200 -0.032 0.000 0.965 125 S CB -0.524 62.688 63.200 0.020 0.000 0.773 125 S HN 0.491 nan 8.310 nan 0.000 0.504 126 K N 1.458 121.835 120.400 -0.037 0.000 2.684 126 K HA 0.215 4.535 4.320 -0.000 0.000 0.215 126 K C -0.062 176.521 176.600 -0.028 0.000 1.073 126 K CA -0.194 56.078 56.287 -0.026 0.000 1.197 126 K CB 0.125 32.611 32.500 -0.024 0.000 0.955 126 K HN 0.682 nan 8.250 nan 0.000 0.473 127 Q N -2.288 117.489 119.800 -0.038 0.000 2.738 127 Q HA 0.234 4.573 4.340 -0.000 0.000 0.301 127 Q C 0.023 175.981 176.000 -0.071 0.000 0.901 127 Q CA -0.880 54.901 55.803 -0.037 0.000 0.756 127 Q CB 0.657 29.381 28.738 -0.025 0.000 1.463 127 Q HN -0.010 nan 8.270 nan 0.000 0.432 128 T N -4.399 110.122 114.554 -0.055 0.000 3.046 128 T HA 0.212 4.562 4.350 -0.000 0.000 0.270 128 T C 0.938 175.629 174.700 -0.015 0.000 0.920 128 T CA 0.376 62.429 62.100 -0.078 0.000 0.874 128 T CB 0.032 68.874 68.868 -0.043 0.000 1.214 128 T HN 0.590 nan 8.240 nan 0.000 0.536 129 E N 1.155 121.357 120.200 0.004 0.000 2.150 129 E HA 0.097 4.447 4.350 -0.000 0.000 0.193 129 E C -0.013 176.613 176.600 0.045 0.000 0.985 129 E CA 0.651 57.065 56.400 0.024 0.000 0.814 129 E CB -0.052 29.660 29.700 0.020 0.000 0.752 129 E HN 0.605 nan 8.360 nan 0.000 0.466 130 I N 1.678 122.277 120.570 0.048 0.000 2.306 130 I HA 0.239 4.408 4.170 -0.000 0.000 0.288 130 I C -0.000 176.193 176.117 0.127 0.000 1.036 130 I CA -0.818 60.533 61.300 0.084 0.000 1.221 130 I CB 1.286 39.326 38.000 0.066 0.000 1.385 130 I HN 0.025 nan 8.210 nan 0.000 0.472 131 A N 7.190 130.101 122.820 0.152 0.000 2.386 131 A HA 0.578 4.898 4.320 -0.000 0.000 0.248 131 A C -0.806 176.830 177.584 0.088 0.000 1.082 131 A CA 0.142 52.285 52.037 0.176 0.000 0.789 131 A CB 0.253 19.427 19.000 0.290 0.000 1.025 131 A HN 0.714 nan 8.150 nan 0.000 0.490 132 Y N -1.638 118.685 120.300 0.039 0.000 2.519 132 Y HA 0.739 5.289 4.550 -0.000 0.000 0.336 132 Y C 0.008 175.874 175.900 -0.057 0.000 1.089 132 Y CA -0.476 57.477 58.100 -0.246 0.000 1.025 132 Y CB 0.764 39.119 38.460 -0.175 0.000 1.318 132 Y HN 1.082 nan 8.280 nan 0.000 0.452 133 G N 0.297 109.140 108.800 0.072 0.000 2.706 133 G HA2 0.684 4.644 3.960 -0.000 0.000 0.307 133 G HA3 0.684 4.644 3.960 -0.000 0.000 0.307 133 G C -1.143 173.982 174.900 0.375 0.000 1.307 133 G CA -0.352 44.832 45.100 0.140 0.000 0.790 133 G HN 1.253 nan 8.290 nan 0.000 0.503 134 T N -2.746 112.127 114.554 0.531 0.000 2.647 134 T HA 0.666 5.016 4.350 -0.000 0.000 0.295 134 T C -0.246 174.897 174.700 0.738 0.000 1.126 134 T CA -0.773 61.654 62.100 0.544 0.000 1.040 134 T CB 0.707 69.807 68.868 0.386 0.000 1.472 134 T HN 0.505 nan 8.240 nan 0.000 0.500 135 L N 1.910 123.456 121.223 0.538 0.000 2.483 135 L HA 0.203 4.542 4.340 -0.000 0.000 0.276 135 L C 1.077 178.153 176.870 0.344 0.000 1.213 135 L CA -0.209 54.898 54.840 0.445 0.000 0.843 135 L CB 0.373 42.614 42.059 0.303 0.000 1.107 135 L HN 0.922 nan 8.230 nan 0.000 0.487 136 D N -0.746 119.807 120.400 0.255 0.000 2.378 136 D HA -0.019 4.621 4.640 -0.000 0.000 0.227 136 D C 0.310 176.591 176.300 -0.031 0.000 1.012 136 D CA 0.163 54.175 54.000 0.019 0.000 0.905 136 D CB 0.261 41.103 40.800 0.070 0.000 0.895 136 D HN 0.256 nan 8.370 nan 0.000 0.532 137 S N -1.617 114.127 115.700 0.073 0.000 2.537 137 S HA 0.629 5.099 4.470 -0.000 0.000 0.271 137 S C -0.595 174.072 174.600 0.112 0.000 1.148 137 S CA -0.049 58.196 58.200 0.075 0.000 0.868 137 S CB 1.156 64.415 63.200 0.098 0.000 1.115 137 S HN 0.793 nan 8.310 nan 0.000 0.461 138 G N 1.650 110.506 108.800 0.093 0.000 2.381 138 G HA2 0.085 4.045 3.960 -0.000 0.000 0.672 138 G HA3 0.085 4.045 3.960 -0.000 0.000 0.672 138 G C 0.619 175.540 174.900 0.035 0.000 1.324 138 G CA 0.498 45.634 45.100 0.061 0.000 0.975 138 G HN 1.741 nan 8.290 nan 0.000 0.593 139 S N -1.198 114.501 115.700 -0.002 0.000 2.383 139 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 139 S C 2.233 176.840 174.600 0.011 0.000 1.030 139 S CA 2.731 60.931 58.200 0.002 0.000 1.002 139 S CB -0.639 62.544 63.200 -0.029 0.000 0.829 139 S HN 1.165 nan 8.310 nan 0.000 0.467 140 T N 2.286 116.842 114.554 0.003 0.000 2.684 140 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 140 T C 1.784 176.632 174.700 0.246 0.000 1.036 140 T CA 1.736 63.870 62.100 0.057 0.000 1.148 140 T CB -0.361 68.531 68.868 0.040 0.000 0.863 140 T HN 0.585 nan 8.240 nan 0.000 0.436 141 K N 0.758 121.289 120.400 0.218 0.000 2.057 141 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 141 K C 2.357 179.000 176.600 0.072 0.000 1.049 141 K CA 1.685 58.125 56.287 0.255 0.000 0.931 141 K CB -0.109 32.474 32.500 0.138 0.000 0.714 141 K HN 0.180 nan 8.250 nan 0.000 0.440 142 E N 0.343 120.544 120.200 0.001 0.000 2.118 142 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 142 E C 1.673 178.192 176.600 -0.135 0.000 0.992 142 E CA 1.307 57.647 56.400 -0.099 0.000 0.804 142 E CB -0.432 29.246 29.700 -0.037 0.000 0.741 142 E HN 0.395 nan 8.360 nan 0.000 0.458 143 F N -0.204 119.617 119.950 -0.214 0.000 2.069 143 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 143 F C 1.682 177.244 175.800 -0.396 0.000 1.113 143 F CA 1.707 59.504 58.000 -0.339 0.000 1.214 143 F CB -0.488 38.224 39.000 -0.480 0.000 0.978 143 F HN 0.059 nan 8.300 nan 0.000 0.474 144 F N 0.561 120.419 119.950 -0.154 0.000 2.186 144 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 144 F C 2.688 178.060 175.800 -0.712 0.000 1.090 144 F CA 1.667 59.546 58.000 -0.202 0.000 1.307 144 F CB -0.844 38.309 39.000 0.256 0.000 1.019 144 F HN -0.093 nan 8.300 nan 0.000 0.489 145 R N 0.367 120.257 120.500 -1.017 0.000 2.081 145 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 145 R C 1.803 177.636 176.300 -0.779 0.000 1.131 145 R CA 1.298 56.407 56.100 -1.652 0.000 0.960 145 R CB 0.042 29.655 30.300 -1.145 0.000 0.856 145 R HN 0.011 nan 8.270 nan 0.000 0.436 146 R N 0.061 120.264 120.500 -0.495 0.000 2.312 146 R HA 0.156 4.496 4.340 -0.000 0.000 0.205 146 R C 0.515 176.645 176.300 -0.284 0.000 0.904 146 R CA 0.066 55.983 56.100 -0.305 0.000 1.052 146 R CB 0.110 30.273 30.300 -0.227 0.000 1.014 146 R HN 0.037 nan 8.270 nan 0.000 0.503 147 S N 1.340 116.806 115.700 -0.391 0.000 2.549 147 S HA 0.077 4.547 4.470 -0.000 0.000 0.283 147 S C 0.900 175.431 174.600 -0.116 0.000 1.320 147 S CA 0.008 58.004 58.200 -0.341 0.000 1.058 147 S CB 0.648 63.532 63.200 -0.526 0.000 0.882 147 S HN 0.121 nan 8.310 nan 0.000 0.498 148 K N 3.631 123.986 120.400 -0.076 0.000 2.358 148 K HA 0.259 4.579 4.320 -0.000 0.000 0.200 148 K C -0.130 176.466 176.600 -0.006 0.000 1.030 148 K CA -0.031 56.244 56.287 -0.020 0.000 1.097 148 K CB 0.218 32.704 32.500 -0.024 0.000 0.862 148 K HN 0.605 nan 8.250 nan 0.000 0.534 149 I N 1.593 122.162 120.570 -0.002 0.000 2.471 149 I HA -0.040 4.129 4.170 -0.000 0.000 0.286 149 I C 1.692 177.765 176.117 -0.074 0.000 1.079 149 I CA -0.245 61.024 61.300 -0.052 0.000 1.398 149 I CB 1.326 39.279 38.000 -0.078 0.000 1.403 149 I HN 0.101 nan 8.210 nan 0.000 0.530 150 A N 6.584 129.355 122.820 -0.082 0.000 1.881 150 A HA -0.199 4.120 4.320 -0.000 0.000 0.219 150 A C 2.172 179.723 177.584 -0.056 0.000 1.215 150 A CA 2.367 54.374 52.037 -0.049 0.000 0.648 150 A CB -0.882 18.085 19.000 -0.055 0.000 0.832 150 A HN 0.634 nan 8.150 nan 0.000 0.455 151 V N -1.064 118.730 119.914 -0.201 0.000 2.255 151 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 151 V C 2.368 178.482 176.094 0.033 0.000 1.051 151 V CA 2.364 64.547 62.300 -0.195 0.000 1.018 151 V CB -1.157 30.390 31.823 -0.460 0.000 0.641 151 V HN 0.556 nan 8.190 nan 0.000 0.445 152 F N 0.681 120.749 119.950 0.198 0.000 2.293 152 F HA -0.053 4.474 4.527 -0.000 0.000 0.300 152 F C 2.149 178.172 175.800 0.372 0.000 1.086 152 F CA 1.145 59.344 58.000 0.331 0.000 1.375 152 F CB -1.049 38.004 39.000 0.088 0.000 1.045 152 F HN 0.322 nan 8.300 nan 0.000 0.516 153 D N 0.283 120.900 120.400 0.362 0.000 2.103 153 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 153 D C 2.279 178.791 176.300 0.352 0.000 0.978 153 D CA 1.195 55.398 54.000 0.339 0.000 0.829 153 D CB -0.031 40.884 40.800 0.191 0.000 0.981 153 D HN 0.121 nan 8.370 nan 0.000 0.464 154 K N -0.428 120.126 120.400 0.257 0.000 2.032 154 K HA -0.181 4.138 4.320 -0.000 0.000 0.209 154 K C 2.178 178.960 176.600 0.303 0.000 1.048 154 K CA 1.348 57.766 56.287 0.218 0.000 0.927 154 K CB -0.083 32.502 32.500 0.143 0.000 0.712 154 K HN 0.227 nan 8.250 nan 0.000 0.441 155 M N -0.401 119.441 119.600 0.404 0.000 2.086 155 M HA -0.218 4.262 4.480 -0.000 0.000 0.261 155 M C 2.114 178.709 176.300 0.492 0.000 1.067 155 M CA 1.757 57.366 55.300 0.515 0.000 1.116 155 M CB -0.554 32.367 32.600 0.534 0.000 1.348 155 M HN 0.433 nan 8.290 nan 0.000 0.407 156 W N 1.199 122.704 121.300 0.342 0.000 2.335 156 W HA -0.218 4.442 4.660 -0.000 0.000 0.311 156 W C 1.699 178.332 176.519 0.191 0.000 1.213 156 W CA 1.852 59.362 57.345 0.274 0.000 1.274 156 W CB -0.410 29.237 29.460 0.312 0.000 1.148 156 W HN 0.169 nan 8.180 nan 0.000 0.498 157 T N 0.343 114.900 114.554 0.004 0.000 2.803 157 T HA -0.306 4.043 4.350 -0.000 0.000 0.269 157 T C 1.269 175.869 174.700 -0.167 0.000 1.052 157 T CA 1.954 63.963 62.100 -0.152 0.000 1.136 157 T CB -0.774 68.115 68.868 0.034 0.000 0.864 157 T HN 0.407 nan 8.240 nan 0.000 0.467 158 Y N 1.521 121.730 120.300 -0.150 0.000 2.153 158 Y HA -0.010 4.540 4.550 -0.000 0.000 0.289 158 Y C 2.266 177.971 175.900 -0.324 0.000 1.127 158 Y CA 1.149 59.132 58.100 -0.197 0.000 1.131 158 Y CB -0.485 37.884 38.460 -0.152 0.000 0.995 158 Y HN 0.077 nan 8.280 nan 0.000 0.505 159 M N 0.825 120.048 119.600 -0.629 0.000 2.108 159 M HA -0.230 4.250 4.480 -0.000 0.000 0.261 159 M C 2.292 178.176 176.300 -0.694 0.000 1.066 159 M CA 2.416 57.236 55.300 -0.801 0.000 1.107 159 M CB -0.439 31.948 32.600 -0.356 0.000 1.356 159 M HN 0.386 nan 8.290 nan 0.000 0.406 160 R N -0.835 119.263 120.500 -0.670 0.000 2.235 160 R HA 0.044 4.383 4.340 -0.000 0.000 0.213 160 R C 1.447 177.553 176.300 -0.323 0.000 1.059 160 R CA 1.432 57.251 56.100 -0.469 0.000 0.997 160 R CB -0.348 29.463 30.300 -0.814 0.000 0.884 160 R HN 0.136 nan 8.270 nan 0.000 0.462 161 S N 0.723 116.192 115.700 -0.386 0.000 2.503 161 S HA 0.263 4.733 4.470 -0.000 0.000 0.215 161 S C 0.772 175.188 174.600 -0.306 0.000 1.003 161 S CA 0.054 58.090 58.200 -0.273 0.000 0.910 161 S CB 0.580 63.651 63.200 -0.214 0.000 0.790 161 S HN 0.516 nan 8.310 nan 0.000 0.514 162 A N 2.268 124.783 122.820 -0.507 0.000 2.566 162 A HA 0.200 4.519 4.320 -0.000 0.000 0.245 162 A C 0.090 177.494 177.584 -0.301 0.000 1.056 162 A CA 0.464 52.184 52.037 -0.528 0.000 0.757 162 A CB 0.010 18.474 19.000 -0.892 0.000 0.979 162 A HN 0.434 nan 8.150 nan 0.000 0.508 163 E N 2.819 122.898 120.200 -0.202 0.000 2.260 163 E HA 0.413 4.762 4.350 -0.000 0.000 0.266 163 E C -2.344 174.201 176.600 -0.091 0.000 0.887 163 E CA -1.540 54.785 56.400 -0.125 0.000 0.777 163 E CB 1.487 31.134 29.700 -0.089 0.000 1.205 163 E HN 0.763 nan 8.360 nan 0.000 0.414 164 P HA 0.041 nan 4.420 nan 0.000 0.272 164 P C -0.089 177.138 177.300 -0.121 0.000 1.230 164 P CA -0.474 62.576 63.100 -0.083 0.000 0.788 164 P CB 1.006 32.667 31.700 -0.065 0.000 0.949 165 S N 0.041 115.681 115.700 -0.100 0.000 2.642 165 S HA -0.016 4.454 4.470 -0.000 0.000 0.308 165 S C 1.154 175.649 174.600 -0.175 0.000 1.255 165 S CA -0.179 57.950 58.200 -0.119 0.000 1.057 165 S CB -0.218 62.994 63.200 0.020 0.000 0.785 165 S HN 0.350 nan 8.310 nan 0.000 0.500 166 V N 3.530 123.226 119.914 -0.363 0.000 3.647 166 V HA 0.429 4.549 4.120 -0.000 0.000 0.279 166 V C 0.192 176.191 176.094 -0.158 0.000 1.314 166 V CA -0.242 61.918 62.300 -0.234 0.000 1.125 166 V CB -1.150 30.494 31.823 -0.299 0.000 0.907 166 V HN 0.609 nan 8.190 nan 0.000 0.434 167 F N 1.701 121.711 119.950 0.100 0.000 2.371 167 F HA 0.697 5.223 4.527 -0.000 0.000 0.329 167 F C 0.347 176.210 175.800 0.105 0.000 1.107 167 F CA -0.839 57.253 58.000 0.153 0.000 1.137 167 F CB 1.512 40.588 39.000 0.125 0.000 1.214 167 F HN 0.040 nan 8.300 nan 0.000 0.536 168 V N 0.262 120.386 119.914 0.349 0.000 2.914 168 V HA 0.571 4.691 4.120 -0.000 0.000 0.314 168 V C 0.592 176.798 176.094 0.187 0.000 1.084 168 V CA -1.120 61.280 62.300 0.168 0.000 0.963 168 V CB 1.911 33.747 31.823 0.021 0.000 1.025 168 V HN 0.824 nan 8.190 nan 0.000 0.432 169 R N 0.701 121.271 120.500 0.118 0.000 2.148 169 R HA 0.174 4.514 4.340 -0.000 0.000 0.223 169 R C 0.713 177.097 176.300 0.141 0.000 1.088 169 R CA 1.501 57.671 56.100 0.117 0.000 0.985 169 R CB 0.147 30.493 30.300 0.077 0.000 0.880 169 R HN 0.961 nan 8.270 nan 0.000 0.451 170 T N -2.884 111.753 114.554 0.138 0.000 2.802 170 T HA 0.146 4.496 4.350 -0.000 0.000 0.311 170 T C 0.496 175.305 174.700 0.183 0.000 1.405 170 T CA -0.471 61.733 62.100 0.173 0.000 1.016 170 T CB 1.698 70.645 68.868 0.131 0.000 1.352 170 T HN 0.067 nan 8.240 nan 0.000 0.498 171 T N 1.967 116.675 114.554 0.257 0.000 2.624 171 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 171 T C 2.213 177.008 174.700 0.159 0.000 1.041 171 T CA 2.118 64.411 62.100 0.321 0.000 1.159 171 T CB -0.837 68.223 68.868 0.320 0.000 0.863 171 T HN 0.790 nan 8.240 nan 0.000 0.434 172 A N 1.272 124.165 122.820 0.122 0.000 1.927 172 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 172 A C 2.238 179.819 177.584 -0.006 0.000 1.185 172 A CA 2.291 54.369 52.037 0.067 0.000 0.639 172 A CB -0.766 18.274 19.000 0.066 0.000 0.820 172 A HN 0.669 nan 8.150 nan 0.000 0.451 173 E N -0.822 119.358 120.200 -0.033 0.000 2.106 173 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 173 E C 2.106 178.559 176.600 -0.244 0.000 0.984 173 E CA 0.887 57.226 56.400 -0.101 0.000 0.806 173 E CB -0.400 29.258 29.700 -0.071 0.000 0.750 173 E HN 0.542 nan 8.360 nan 0.000 0.458 174 G N 0.650 109.190 108.800 -0.433 0.000 2.418 174 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 174 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 174 G C 1.648 176.217 174.900 -0.552 0.000 1.158 174 G CA 0.930 45.376 45.100 -1.091 0.000 0.771 174 G HN 0.217 nan 8.290 nan 0.000 0.545 175 V N 1.565 121.352 119.914 -0.210 0.000 2.295 175 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 175 V C 3.345 179.431 176.094 -0.013 0.000 1.049 175 V CA 2.045 64.348 62.300 0.006 0.000 1.024 175 V CB -0.901 30.968 31.823 0.077 0.000 0.648 175 V HN 0.474 nan 8.190 nan 0.000 0.447 176 A N -0.076 122.715 122.820 -0.049 0.000 1.908 176 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 176 A C 2.391 179.936 177.584 -0.066 0.000 1.181 176 A CA 2.213 54.224 52.037 -0.044 0.000 0.627 176 A CB -0.583 18.387 19.000 -0.050 0.000 0.818 176 A HN 0.500 nan 8.150 nan 0.000 0.445 177 R N -0.592 119.825 120.500 -0.137 0.000 2.075 177 R HA -0.075 4.264 4.340 -0.000 0.000 0.232 177 R C 1.947 178.224 176.300 -0.038 0.000 1.126 177 R CA 1.634 57.610 56.100 -0.206 0.000 0.963 177 R CB -0.376 29.615 30.300 -0.516 0.000 0.858 177 R HN 0.302 nan 8.270 nan 0.000 0.435 178 V N 1.045 121.021 119.914 0.104 0.000 2.261 178 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 178 V C 2.390 178.552 176.094 0.114 0.000 1.047 178 V CA 1.988 64.421 62.300 0.222 0.000 1.015 178 V CB -0.504 31.457 31.823 0.230 0.000 0.642 178 V HN 0.391 nan 8.190 nan 0.000 0.446 179 R N 0.181 120.721 120.500 0.067 0.000 2.105 179 R HA -0.123 4.216 4.340 -0.000 0.000 0.239 179 R C 1.629 177.947 176.300 0.031 0.000 1.135 179 R CA 1.009 57.136 56.100 0.045 0.000 0.967 179 R CB -0.189 30.128 30.300 0.029 0.000 0.861 179 R HN 0.346 nan 8.270 nan 0.000 0.442 180 K N -0.161 120.247 120.400 0.014 0.000 2.437 180 K HA 0.181 4.501 4.320 -0.000 0.000 0.205 180 K C 0.541 177.145 176.600 0.007 0.000 1.026 180 K CA 0.191 56.480 56.287 0.003 0.000 1.153 180 K CB 1.241 33.731 32.500 -0.017 0.000 0.863 180 K HN -0.061 nan 8.250 nan 0.000 0.502 181 S N 0.886 116.607 115.700 0.034 0.000 2.572 181 S HA 0.074 4.543 4.470 -0.000 0.000 0.228 181 S C 0.097 174.733 174.600 0.059 0.000 0.963 181 S CA -0.240 57.989 58.200 0.048 0.000 0.939 181 S CB 0.169 63.428 63.200 0.098 0.000 0.804 181 S HN 0.140 nan 8.310 nan 0.000 0.480 182 K N 0.462 120.891 120.400 0.048 0.000 3.088 182 K HA -0.203 4.117 4.320 -0.000 0.000 0.273 182 K C 0.828 177.460 176.600 0.053 0.000 1.111 182 K CA 0.757 57.069 56.287 0.043 0.000 0.803 182 K CB -2.337 30.183 32.500 0.033 0.000 1.226 182 K HN 0.754 nan 8.250 nan 0.000 0.485 183 G N -0.027 108.815 108.800 0.071 0.000 2.143 183 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.248 183 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.248 183 G C 0.518 175.469 174.900 0.085 0.000 0.991 183 G CA 0.613 45.757 45.100 0.073 0.000 0.689 183 G HN 0.224 nan 8.290 nan 0.000 0.522 184 K N -0.876 119.589 120.400 0.109 0.000 2.397 184 K HA 0.310 4.630 4.320 -0.000 0.000 0.202 184 K C -0.252 176.471 176.600 0.206 0.000 1.022 184 K CA -0.250 56.110 56.287 0.122 0.000 1.141 184 K CB 0.412 32.970 32.500 0.096 0.000 0.857 184 K HN 0.594 nan 8.250 nan 0.000 0.514 185 Y N 0.124 120.465 120.300 0.069 0.000 2.396 185 Y HA 0.475 5.025 4.550 -0.000 0.000 0.332 185 Y C -1.563 174.415 175.900 0.129 0.000 1.034 185 Y CA -1.221 56.936 58.100 0.095 0.000 1.057 185 Y CB 1.510 40.005 38.460 0.057 0.000 1.220 185 Y HN -0.016 nan 8.280 nan 0.000 0.440 186 A N 5.680 128.252 122.820 -0.414 0.000 2.330 186 A HA 0.683 5.002 4.320 -0.000 0.000 0.327 186 A C -2.101 175.281 177.584 -0.336 0.000 1.155 186 A CA -0.494 51.414 52.037 -0.216 0.000 0.803 186 A CB 0.614 19.560 19.000 -0.090 0.000 1.208 186 A HN 0.603 nan 8.150 nan 0.000 0.477 187 F N 2.602 122.440 119.950 -0.186 0.000 2.427 187 F HA 0.571 5.097 4.527 -0.000 0.000 0.346 187 F C -0.677 175.142 175.800 0.032 0.000 1.120 187 F CA -1.462 56.517 58.000 -0.034 0.000 1.033 187 F CB 1.178 40.275 39.000 0.161 0.000 1.126 187 F HN 0.412 nan 8.300 nan 0.000 0.462 188 L N 7.972 129.081 121.223 -0.189 0.000 2.261 188 L HA 0.473 4.813 4.340 -0.000 0.000 0.289 188 L C -0.438 176.132 176.870 -0.499 0.000 1.059 188 L CA -0.266 54.457 54.840 -0.196 0.000 0.816 188 L CB 0.471 42.547 42.059 0.029 0.000 1.191 188 L HN 0.624 nan 8.230 nan 0.000 0.431 189 L N -0.027 120.948 121.223 -0.414 0.000 2.403 189 L HA 0.637 4.976 4.340 -0.000 0.000 0.253 189 L C -0.754 176.016 176.870 -0.167 0.000 1.045 189 L CA -1.083 53.524 54.840 -0.389 0.000 0.845 189 L CB 1.859 43.624 42.059 -0.491 0.000 1.447 189 L HN 0.324 nan 8.230 nan 0.000 0.411 190 E N 0.908 121.049 120.200 -0.100 0.000 2.384 190 E HA 0.043 4.393 4.350 -0.000 0.000 0.266 190 E C 0.974 177.577 176.600 0.005 0.000 1.012 190 E CA 0.476 56.839 56.400 -0.063 0.000 0.901 190 E CB 1.276 30.974 29.700 -0.004 0.000 0.967 190 E HN 0.789 nan 8.360 nan 0.000 0.435 191 S N 2.488 118.165 115.700 -0.039 0.000 2.390 191 S HA -0.338 4.132 4.470 -0.000 0.000 0.234 191 S C 2.026 176.696 174.600 0.116 0.000 1.063 191 S CA 2.263 60.469 58.200 0.009 0.000 1.108 191 S CB -1.239 61.930 63.200 -0.052 0.000 0.975 191 S HN 0.765 nan 8.310 nan 0.000 0.442 192 T N -0.832 113.805 114.554 0.137 0.000 2.803 192 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 192 T C 1.651 176.698 174.700 0.578 0.000 1.052 192 T CA 1.616 63.907 62.100 0.318 0.000 1.136 192 T CB -0.538 68.506 68.868 0.293 0.000 0.864 192 T HN 0.365 nan 8.240 nan 0.000 0.467 193 M N 1.886 121.737 119.600 0.419 0.000 2.193 193 M HA 0.178 4.658 4.480 -0.000 0.000 0.265 193 M C 2.005 178.501 176.300 0.327 0.000 1.071 193 M CA 1.077 56.607 55.300 0.384 0.000 1.140 193 M CB -0.916 31.872 32.600 0.313 0.000 1.369 193 M HN 0.140 nan 8.290 nan 0.000 0.423 194 N N 0.671 119.518 118.700 0.245 0.000 2.043 194 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 194 N C 1.480 177.119 175.510 0.215 0.000 1.037 194 N CA 2.051 55.217 53.050 0.193 0.000 0.851 194 N CB -0.211 38.352 38.487 0.126 0.000 1.027 194 N HN 0.574 nan 8.380 nan 0.000 0.422 195 E N -1.112 119.252 120.200 0.274 0.000 2.118 195 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 195 E C 1.757 178.568 176.600 0.351 0.000 0.992 195 E CA 0.962 57.557 56.400 0.326 0.000 0.804 195 E CB -0.299 29.631 29.700 0.385 0.000 0.741 195 E HN 0.469 nan 8.360 nan 0.000 0.458 196 Y N 1.630 122.068 120.300 0.230 0.000 2.114 196 Y HA -0.203 4.346 4.550 -0.000 0.000 0.284 196 Y C 1.999 177.864 175.900 -0.059 0.000 1.143 196 Y CA 1.252 59.275 58.100 -0.128 0.000 1.135 196 Y CB -0.101 38.078 38.460 -0.468 0.000 0.980 196 Y HN -0.049 nan 8.280 nan 0.000 0.499 197 I N 0.825 121.339 120.570 -0.093 0.000 2.493 197 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 197 I C 2.285 178.352 176.117 -0.084 0.000 1.160 197 I CA 1.535 62.753 61.300 -0.137 0.000 1.445 197 I CB -1.302 36.736 38.000 0.065 0.000 1.086 197 I HN 0.440 nan 8.210 nan 0.000 0.433 198 E N 0.649 120.851 120.200 0.002 0.000 2.347 198 E HA -0.184 4.165 4.350 -0.000 0.000 0.196 198 E C 1.186 177.793 176.600 0.011 0.000 1.008 198 E CA 0.647 57.069 56.400 0.037 0.000 0.852 198 E CB 0.315 30.072 29.700 0.096 0.000 0.783 198 E HN 0.375 nan 8.360 nan 0.000 0.505 199 Q N 0.391 120.162 119.800 -0.048 0.000 2.204 199 Q HA 0.159 4.499 4.340 -0.000 0.000 0.209 199 Q C -0.400 175.514 176.000 -0.143 0.000 0.861 199 Q CA 0.118 55.895 55.803 -0.044 0.000 0.971 199 Q CB 0.724 29.471 28.738 0.015 0.000 1.095 199 Q HN 0.003 nan 8.270 nan 0.000 0.486 200 R N 0.614 121.003 120.500 -0.185 0.000 2.562 200 R HA 0.412 4.752 4.340 -0.000 0.000 0.298 200 R C 0.078 176.326 176.300 -0.086 0.000 0.961 200 R CA -0.596 55.393 56.100 -0.185 0.000 0.881 200 R CB 1.571 31.694 30.300 -0.296 0.000 1.159 200 R HN -0.015 nan 8.270 nan 0.000 0.450 201 K N 2.163 122.530 120.400 -0.055 0.000 2.336 201 K HA 0.079 4.399 4.320 -0.000 0.000 0.262 201 K C -1.409 175.180 176.600 -0.019 0.000 0.992 201 K CA -1.148 55.124 56.287 -0.025 0.000 0.927 201 K CB 0.327 32.819 32.500 -0.013 0.000 0.956 201 K HN 0.191 nan 8.250 nan 0.000 0.495 202 P HA 0.036 nan 4.420 nan 0.000 0.244 202 P C -0.784 176.518 177.300 0.004 0.000 1.211 202 P CA 0.231 63.332 63.100 0.001 0.000 0.760 202 P CB -0.149 31.555 31.700 0.007 0.000 0.961 203 c N -0.138 118.461 118.600 -0.001 0.000 4.350 203 c HA -0.112 4.458 4.570 -0.000 0.000 0.302 203 c C 1.021 175.121 174.090 0.017 0.000 1.390 203 c CA 0.718 57.051 56.329 0.005 0.000 2.016 203 c CB -2.869 39.645 42.510 0.008 0.000 1.271 203 c HN 0.508 nan 8.230 nan 0.000 0.760 204 D N -0.342 120.070 120.400 0.021 0.000 2.440 204 D HA 0.209 4.849 4.640 -0.000 0.000 0.216 204 D C 0.534 176.858 176.300 0.041 0.000 1.150 204 D CA 0.771 54.788 54.000 0.029 0.000 0.832 204 D CB 0.080 40.896 40.800 0.028 0.000 0.992 204 D HN 0.719 nan 8.370 nan 0.000 0.502 205 T N -1.948 112.633 114.554 0.045 0.000 2.916 205 T HA 0.737 5.087 4.350 -0.000 0.000 0.292 205 T C -0.110 174.626 174.700 0.060 0.000 1.064 205 T CA -0.952 61.185 62.100 0.062 0.000 1.011 205 T CB 2.399 71.315 68.868 0.080 0.000 1.152 205 T HN 0.244 nan 8.240 nan 0.000 0.510 206 M N -0.197 119.444 119.600 0.068 0.000 2.603 206 M HA 0.591 5.070 4.480 -0.000 0.000 0.275 206 M C -1.640 174.701 176.300 0.068 0.000 1.226 206 M CA -1.102 54.237 55.300 0.065 0.000 0.870 206 M CB 2.268 34.899 32.600 0.051 0.000 1.716 206 M HN 0.744 nan 8.290 nan 0.000 0.482 207 K N 2.078 122.518 120.400 0.067 0.000 2.172 207 K HA 0.695 5.015 4.320 -0.000 0.000 0.276 207 K C -1.223 175.400 176.600 0.038 0.000 1.013 207 K CA -0.625 55.696 56.287 0.057 0.000 0.913 207 K CB 1.327 33.866 32.500 0.065 0.000 1.055 207 K HN 0.695 nan 8.250 nan 0.000 0.461 208 V N 0.340 120.270 119.914 0.026 0.000 2.789 208 V HA 0.866 4.986 4.120 -0.000 0.000 0.311 208 V C 0.096 176.195 176.094 0.008 0.000 1.073 208 V CA -0.037 62.273 62.300 0.016 0.000 0.921 208 V CB 0.646 32.477 31.823 0.013 0.000 1.009 208 V HN 1.120 nan 8.190 nan 0.000 0.426 209 G N 2.163 110.967 108.800 0.007 0.000 2.796 209 G HA2 0.360 4.320 3.960 -0.000 0.000 0.571 209 G HA3 0.360 4.320 3.960 -0.000 0.000 0.571 209 G C 0.167 175.068 174.900 0.001 0.000 1.370 209 G CA -0.032 45.071 45.100 0.005 0.000 0.856 209 G HN 2.081 nan 8.290 nan 0.000 0.538 210 G N -0.491 108.310 108.800 0.001 0.000 2.528 210 G HA2 0.542 4.502 3.960 -0.000 0.000 0.289 210 G HA3 0.542 4.502 3.960 -0.000 0.000 0.289 210 G C 0.116 175.002 174.900 -0.024 0.000 1.192 210 G CA -0.224 44.870 45.100 -0.010 0.000 0.921 210 G HN 0.837 nan 8.290 nan 0.000 0.512 211 N N -0.609 118.059 118.700 -0.053 0.000 2.508 211 N HA 0.074 4.814 4.740 -0.000 0.000 0.264 211 N C 1.089 176.535 175.510 -0.106 0.000 1.216 211 N CA -0.556 52.433 53.050 -0.101 0.000 0.943 211 N CB 1.577 39.982 38.487 -0.136 0.000 1.113 211 N HN 0.132 nan 8.380 nan 0.000 0.447 212 L N 0.458 121.563 121.223 -0.196 0.000 2.240 212 L HA 0.001 4.341 4.340 -0.000 0.000 0.211 212 L C 0.791 177.492 176.870 -0.281 0.000 1.106 212 L CA 1.333 56.044 54.840 -0.216 0.000 0.793 212 L CB -0.599 41.144 42.059 -0.527 0.000 0.927 212 L HN 0.675 nan 8.230 nan 0.000 0.446 213 D N -3.822 116.345 120.400 -0.387 0.000 2.752 213 D HA 0.359 4.999 4.640 -0.000 0.000 0.313 213 D C -0.783 175.367 176.300 -0.250 0.000 1.225 213 D CA -0.706 53.106 54.000 -0.313 0.000 0.976 213 D CB 1.452 41.951 40.800 -0.501 0.000 1.443 213 D HN -0.267 nan 8.370 nan 0.000 0.515 214 S N -0.819 114.759 115.700 -0.204 0.000 2.779 214 S HA 0.572 5.042 4.470 -0.000 0.000 0.293 214 S C -1.059 173.418 174.600 -0.204 0.000 1.150 214 S CA -0.697 57.389 58.200 -0.190 0.000 1.057 214 S CB 0.198 63.318 63.200 -0.134 0.000 1.021 214 S HN 0.423 nan 8.310 nan 0.000 0.485 215 K N 2.078 122.324 120.400 -0.257 0.000 2.175 215 K HA 0.779 5.098 4.320 -0.000 0.000 0.257 215 K C -0.231 176.161 176.600 -0.348 0.000 1.026 215 K CA -1.110 55.013 56.287 -0.275 0.000 0.866 215 K CB 1.395 33.727 32.500 -0.281 0.000 1.474 215 K HN 0.654 nan 8.250 nan 0.000 0.442 216 G N 0.124 108.694 108.800 -0.382 0.000 2.704 216 G HA2 0.558 4.518 3.960 -0.000 0.000 0.293 216 G HA3 0.558 4.518 3.960 -0.000 0.000 0.293 216 G C -1.923 172.703 174.900 -0.457 0.000 1.421 216 G CA -0.443 44.375 45.100 -0.470 0.000 0.870 216 G HN 0.195 nan 8.290 nan 0.000 0.492 217 Y N -0.275 119.687 120.300 -0.563 0.000 2.352 217 Y HA 0.729 5.279 4.550 -0.000 0.000 0.326 217 Y C 0.916 176.413 175.900 -0.671 0.000 1.166 217 Y CA -0.803 56.903 58.100 -0.656 0.000 1.182 217 Y CB 2.137 40.033 38.460 -0.939 0.000 1.216 217 Y HN 0.744 nan 8.280 nan 0.000 0.474 218 G N 1.483 110.272 108.800 -0.018 0.000 2.619 218 G HA2 0.579 4.539 3.960 -0.000 0.000 0.296 218 G HA3 0.579 4.539 3.960 -0.000 0.000 0.296 218 G C -1.717 173.542 174.900 0.597 0.000 1.334 218 G CA -0.844 44.435 45.100 0.299 0.000 0.934 218 G HN 0.359 nan 8.290 nan 0.000 0.476 219 I N 1.413 122.289 120.570 0.510 0.000 2.496 219 I HA 0.473 4.643 4.170 -0.000 0.000 0.285 219 I C 0.925 177.152 176.117 0.182 0.000 1.080 219 I CA -0.104 61.374 61.300 0.297 0.000 1.404 219 I CB 1.261 39.357 38.000 0.161 0.000 1.403 219 I HN 0.572 nan 8.210 nan 0.000 0.539 220 A N 4.930 127.766 122.820 0.027 0.000 2.325 220 A HA 0.900 5.220 4.320 -0.000 0.000 0.333 220 A C -0.111 177.346 177.584 -0.212 0.000 1.155 220 A CA -0.302 51.586 52.037 -0.249 0.000 0.814 220 A CB 0.833 19.550 19.000 -0.472 0.000 1.206 220 A HN 0.725 nan 8.150 nan 0.000 0.482 221 T N -0.584 113.814 114.554 -0.260 0.000 2.883 221 T HA 0.729 5.078 4.350 -0.000 0.000 0.301 221 T C -3.262 171.295 174.700 -0.238 0.000 1.158 221 T CA -1.986 59.992 62.100 -0.203 0.000 1.007 221 T CB 1.486 70.268 68.868 -0.143 0.000 1.186 221 T HN 0.293 nan 8.240 nan 0.000 0.499 222 P HA 0.242 nan 4.420 nan 0.000 0.271 222 P C -0.436 176.759 177.300 -0.176 0.000 1.216 222 P CA -0.462 62.515 63.100 -0.205 0.000 0.776 222 P CB 0.314 31.916 31.700 -0.164 0.000 0.881 223 K N 1.934 122.225 120.400 -0.182 0.000 2.511 223 K HA 0.197 4.517 4.320 -0.000 0.000 0.280 223 K C 1.271 177.810 176.600 -0.102 0.000 1.008 223 K CA 1.167 57.372 56.287 -0.137 0.000 1.050 223 K CB -0.541 31.881 32.500 -0.131 0.000 0.889 223 K HN 0.851 nan 8.250 nan 0.000 0.484 224 G N 1.654 110.406 108.800 -0.080 0.000 2.148 224 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 224 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 224 G C 0.137 175.000 174.900 -0.063 0.000 0.981 224 G CA 0.431 45.494 45.100 -0.061 0.000 0.670 224 G HN 0.618 nan 8.290 nan 0.000 0.528 225 S N 0.099 115.754 115.700 -0.077 0.000 2.549 225 S HA 0.529 4.999 4.470 -0.000 0.000 0.279 225 S C 1.951 176.516 174.600 -0.059 0.000 1.321 225 S CA 0.833 58.986 58.200 -0.078 0.000 1.054 225 S CB 1.033 64.174 63.200 -0.100 0.000 0.899 225 S HN 1.425 nan 8.310 nan 0.000 0.497 226 S N 4.985 120.653 115.700 -0.053 0.000 2.423 226 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 226 S C 1.749 176.331 174.600 -0.030 0.000 1.014 226 S CA 0.567 58.746 58.200 -0.035 0.000 0.965 226 S CB -0.587 62.595 63.200 -0.030 0.000 0.785 226 S HN 0.736 nan 8.310 nan 0.000 0.495 227 L N 1.483 122.675 121.223 -0.052 0.000 2.275 227 L HA 0.055 4.395 4.340 -0.000 0.000 0.215 227 L C 2.812 179.674 176.870 -0.013 0.000 1.119 227 L CA 0.671 55.486 54.840 -0.042 0.000 0.790 227 L CB -1.144 40.844 42.059 -0.119 0.000 0.919 227 L HN 0.524 nan 8.230 nan 0.000 0.443 228 G N 0.608 109.391 108.800 -0.029 0.000 2.631 228 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.219 228 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.219 228 G C 1.288 176.193 174.900 0.009 0.000 1.214 228 G CA 1.472 46.562 45.100 -0.017 0.000 0.785 228 G HN 0.400 nan 8.290 nan 0.000 0.596 229 N N 1.105 119.810 118.700 0.009 0.000 2.043 229 N HA -0.051 4.689 4.740 -0.000 0.000 0.193 229 N C 2.435 177.963 175.510 0.030 0.000 1.037 229 N CA 2.256 55.316 53.050 0.018 0.000 0.851 229 N CB -0.550 37.945 38.487 0.013 0.000 1.027 229 N HN 0.306 nan 8.380 nan 0.000 0.422 230 A N -0.162 122.683 122.820 0.041 0.000 1.940 230 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 230 A C 2.471 180.094 177.584 0.065 0.000 1.176 230 A CA 1.658 53.730 52.037 0.058 0.000 0.631 230 A CB -0.914 18.136 19.000 0.084 0.000 0.814 230 A HN 0.218 nan 8.150 nan 0.000 0.446 231 V N 0.936 120.894 119.914 0.074 0.000 2.307 231 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 231 V C 2.479 178.605 176.094 0.054 0.000 1.045 231 V CA 2.141 64.487 62.300 0.077 0.000 1.024 231 V CB -0.925 30.945 31.823 0.079 0.000 0.651 231 V HN 0.790 nan 8.190 nan 0.000 0.449 232 N N 0.025 118.755 118.700 0.050 0.000 2.069 232 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 232 N C 1.844 177.373 175.510 0.032 0.000 1.031 232 N CA 1.483 54.564 53.050 0.051 0.000 0.852 232 N CB -0.062 38.452 38.487 0.044 0.000 1.018 232 N HN 0.276 nan 8.380 nan 0.000 0.423 233 L N 1.457 122.693 121.223 0.021 0.000 2.083 233 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 233 L C 2.566 179.421 176.870 -0.024 0.000 1.083 233 L CA 1.504 56.347 54.840 0.004 0.000 0.752 233 L CB -1.090 40.974 42.059 0.008 0.000 0.899 233 L HN 0.205 nan 8.230 nan 0.000 0.433 234 A N -1.190 121.615 122.820 -0.026 0.000 1.902 234 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 234 A C 2.399 179.921 177.584 -0.103 0.000 1.181 234 A CA 1.768 53.749 52.037 -0.094 0.000 0.623 234 A CB -0.873 18.100 19.000 -0.045 0.000 0.818 234 A HN 0.199 nan 8.150 nan 0.000 0.443 235 V N 0.212 120.113 119.914 -0.023 0.000 2.343 235 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 235 V C 2.572 178.672 176.094 0.010 0.000 1.051 235 V CA 1.959 64.270 62.300 0.018 0.000 1.036 235 V CB -0.734 31.149 31.823 0.100 0.000 0.654 235 V HN 0.573 nan 8.190 nan 0.000 0.451 236 L N -0.202 121.022 121.223 0.001 0.000 2.046 236 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 236 L C 2.592 179.442 176.870 -0.032 0.000 1.077 236 L CA 2.112 56.950 54.840 -0.004 0.000 0.747 236 L CB -0.631 41.427 42.059 -0.002 0.000 0.896 236 L HN 0.340 nan 8.230 nan 0.000 0.432 237 K N 0.749 121.104 120.400 -0.076 0.000 2.026 237 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 237 K C 2.183 178.710 176.600 -0.123 0.000 1.048 237 K CA 1.274 57.493 56.287 -0.115 0.000 0.929 237 K CB -0.115 32.265 32.500 -0.200 0.000 0.713 237 K HN 0.191 nan 8.250 nan 0.000 0.439 238 L N 1.218 122.347 121.223 -0.157 0.000 2.042 238 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 238 L C 2.475 179.330 176.870 -0.024 0.000 1.076 238 L CA 1.501 56.279 54.840 -0.104 0.000 0.749 238 L CB -0.689 41.312 42.059 -0.096 0.000 0.893 238 L HN 0.390 nan 8.230 nan 0.000 0.432 239 N N 0.373 119.072 118.700 -0.001 0.000 2.106 239 N HA -0.201 4.538 4.740 -0.000 0.000 0.188 239 N C 1.740 177.258 175.510 0.014 0.000 1.029 239 N CA 1.545 54.613 53.050 0.030 0.000 0.848 239 N CB 0.000 38.513 38.487 0.043 0.000 1.007 239 N HN 0.266 nan 8.380 nan 0.000 0.423 240 E N -0.301 119.898 120.200 -0.001 0.000 2.153 240 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 240 E C 1.711 178.311 176.600 0.001 0.000 0.988 240 E CA 0.921 57.320 56.400 -0.002 0.000 0.811 240 E CB -0.070 29.625 29.700 -0.009 0.000 0.746 240 E HN 0.580 nan 8.360 nan 0.000 0.466 241 Q N -0.809 118.989 119.800 -0.004 0.000 2.472 241 Q HA 0.033 4.373 4.340 -0.000 0.000 0.208 241 Q C 0.995 177.005 176.000 0.017 0.000 0.958 241 Q CA 0.489 56.296 55.803 0.006 0.000 0.932 241 Q CB 0.618 29.359 28.738 0.005 0.000 1.007 241 Q HN 0.391 nan 8.270 nan 0.000 0.508 242 G N 1.105 109.917 108.800 0.021 0.000 2.147 242 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 242 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 242 G C 0.452 175.379 174.900 0.045 0.000 1.005 242 G CA 0.257 45.377 45.100 0.033 0.000 0.713 242 G HN 0.390 nan 8.290 nan 0.000 0.515 243 L N -0.133 121.114 121.223 0.039 0.000 2.109 243 L HA 0.199 4.539 4.340 -0.000 0.000 0.207 243 L C 2.707 179.615 176.870 0.063 0.000 1.086 243 L CA 2.050 56.915 54.840 0.042 0.000 0.760 243 L CB -0.575 41.497 42.059 0.023 0.000 0.910 243 L HN 0.467 nan 8.230 nan 0.000 0.437 244 L N -0.285 120.987 121.223 0.083 0.000 2.083 244 L HA -0.219 4.120 4.340 -0.000 0.000 0.209 244 L C 2.280 179.277 176.870 0.211 0.000 1.083 244 L CA 1.171 56.109 54.840 0.164 0.000 0.752 244 L CB -0.662 41.521 42.059 0.207 0.000 0.899 244 L HN 0.249 nan 8.230 nan 0.000 0.433 245 D N 0.173 120.656 120.400 0.138 0.000 2.144 245 D HA -0.184 4.456 4.640 -0.000 0.000 0.200 245 D C 2.103 178.490 176.300 0.145 0.000 0.978 245 D CA 1.077 55.150 54.000 0.121 0.000 0.833 245 D CB 0.033 40.879 40.800 0.077 0.000 0.961 245 D HN 0.274 nan 8.370 nan 0.000 0.470 246 K N 0.775 121.251 120.400 0.127 0.000 2.097 246 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 246 K C 2.254 178.959 176.600 0.175 0.000 1.050 246 K CA 0.535 56.895 56.287 0.122 0.000 0.938 246 K CB -0.041 32.508 32.500 0.082 0.000 0.718 246 K HN 0.075 nan 8.250 nan 0.000 0.442 247 L N 0.810 122.165 121.223 0.222 0.000 2.141 247 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 247 L C 2.624 179.886 176.870 0.652 0.000 1.094 247 L CA 1.178 56.234 54.840 0.361 0.000 0.763 247 L CB -0.308 41.818 42.059 0.111 0.000 0.908 247 L HN 0.259 nan 8.230 nan 0.000 0.437 248 K N 0.112 120.819 120.400 0.511 0.000 2.062 248 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 248 K C 1.916 178.733 176.600 0.363 0.000 1.051 248 K CA 1.067 57.541 56.287 0.311 0.000 0.941 248 K CB 0.121 32.552 32.500 -0.116 0.000 0.719 248 K HN 0.244 nan 8.250 nan 0.000 0.440 249 N N 1.516 120.401 118.700 0.308 0.000 2.084 249 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 249 N C 1.633 177.303 175.510 0.267 0.000 1.030 249 N CA 1.216 54.476 53.050 0.350 0.000 0.849 249 N CB -0.208 38.431 38.487 0.252 0.000 1.012 249 N HN 0.290 nan 8.380 nan 0.000 0.423 250 K N 0.054 120.552 120.400 0.164 0.000 2.009 250 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 250 K C 1.676 178.188 176.600 -0.146 0.000 1.049 250 K CA 1.420 57.668 56.287 -0.064 0.000 0.929 250 K CB -0.221 32.142 32.500 -0.229 0.000 0.714 250 K HN 0.196 nan 8.250 nan 0.000 0.440 251 W N -0.928 120.542 121.300 0.283 0.000 2.770 251 W HA 0.034 4.693 4.660 -0.000 0.000 0.256 251 W C 1.874 178.434 176.519 0.069 0.000 1.291 251 W CA -0.467 56.981 57.345 0.171 0.000 1.396 251 W CB 0.100 29.654 29.460 0.156 0.000 1.114 251 W HN 0.231 nan 8.180 nan 0.000 0.637 252 W N -2.492 118.822 121.300 0.024 0.000 2.728 252 W HA -0.005 4.655 4.660 -0.000 0.000 0.270 252 W C 1.320 177.555 176.519 -0.473 0.000 1.150 252 W CA 0.699 57.874 57.345 -0.283 0.000 1.518 252 W CB -0.508 28.481 29.460 -0.785 0.000 1.069 252 W HN -0.105 nan 8.180 nan 0.000 0.590 253 Y N -0.120 120.392 120.300 0.355 0.000 2.607 253 Y HA 0.054 4.604 4.550 -0.000 0.000 0.276 253 Y C 1.949 177.913 175.900 0.107 0.000 1.117 253 Y CA 0.009 58.224 58.100 0.193 0.000 1.273 253 Y CB -1.065 37.494 38.460 0.165 0.000 1.282 253 Y HN -0.269 nan 8.280 nan 0.000 0.514 254 D N 1.200 121.722 120.400 0.203 0.000 2.158 254 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 254 D C 0.973 177.302 176.300 0.048 0.000 0.995 254 D CA 1.665 55.719 54.000 0.090 0.000 0.846 254 D CB -0.225 40.582 40.800 0.012 0.000 0.941 254 D HN 0.506 nan 8.370 nan 0.000 0.456 255 K N -0.045 120.375 120.400 0.034 0.000 2.832 255 K HA 0.435 4.755 4.320 -0.000 0.000 0.211 255 K C 0.576 177.198 176.600 0.036 0.000 1.112 255 K CA -0.478 55.819 56.287 0.018 0.000 1.108 255 K CB 0.732 33.220 32.500 -0.019 0.000 0.899 255 K HN -0.132 nan 8.250 nan 0.000 0.464 256 G N 1.288 110.128 108.800 0.068 0.000 2.406 256 G HA2 0.032 3.992 3.960 -0.000 0.000 0.251 256 G HA3 0.032 3.992 3.960 -0.000 0.000 0.251 256 G C -0.177 174.740 174.900 0.028 0.000 1.271 256 G CA -0.576 44.555 45.100 0.053 0.000 0.859 256 G HN 0.457 nan 8.290 nan 0.000 0.540 257 E N 0.664 120.860 120.200 -0.008 0.000 2.465 257 E HA 0.139 4.489 4.350 -0.000 0.000 0.195 257 E C 0.195 176.797 176.600 0.003 0.000 1.028 257 E CA -0.302 56.096 56.400 -0.004 0.000 0.899 257 E CB 0.274 29.961 29.700 -0.022 0.000 1.032 257 E HN 0.350 nan 8.360 nan 0.000 0.468 258 c N 0.000 118.610 118.600 0.017 0.000 2.653 258 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 258 c CA 0.000 56.342 56.329 0.021 0.000 1.963 258 c CB 0.000 42.523 42.510 0.021 0.000 2.134 258 c HN 0.000 nan 8.230 nan 0.000 0.568