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 1ddh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSHSLRYFVT AVSRPGFGEP RYMEVGYVDN TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WIEQEGPEYW ERETRRANGN EQSFRVDLRT ALRYYNQSAG GSHTLQWMAG DATA SEQUENCE cDVESDGRLL RGYWQFAYDG CDYIALNEDL KTWTAADMAA QITRRKWEQA DATA SEQUENCE GAAERDRAYL EGEcVEWLRR YLKNGNATLL ATDPPKAHVT HHRRPEGDVT DATA SEQUENCE LRcWALGFYP AEITLTWQLN GEELTQEMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKQQKYTcH VEHEGLPEPL TLRW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.242 176.300 -0.096 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 S N 0.879 116.515 115.700 -0.107 0.000 4.098 2 S HA 0.511 4.977 4.470 -0.006 0.000 0.193 2 S C 0.335 174.775 174.600 -0.265 0.000 1.049 2 S CA 0.150 58.203 58.200 -0.244 0.000 1.034 2 S CB 0.642 nan 63.200 nan 0.000 1.380 2 S HN 0.726 nan 8.310 nan 0.000 0.629 3 H N 1.033 120.104 119.070 0.002 0.000 2.710 3 H HA 0.777 5.330 4.556 -0.005 0.000 0.361 3 H C -0.621 174.743 175.328 0.059 0.000 1.175 3 H CA -0.179 55.883 56.048 0.023 0.000 1.206 3 H CB 1.684 31.458 29.762 0.020 0.000 1.750 3 H HN 0.610 nan 8.280 nan 0.000 0.553 4 S N 0.930 116.773 115.700 0.239 0.000 2.607 4 S HA 0.494 4.961 4.470 -0.006 0.000 0.273 4 S C -1.592 173.123 174.600 0.191 0.000 1.148 4 S CA -0.932 57.379 58.200 0.185 0.000 0.833 4 S CB 2.071 65.360 63.200 0.149 0.000 1.130 4 S HN 0.322 nan 8.310 nan 0.000 0.470 5 L N 1.872 123.200 121.223 0.175 0.000 2.388 5 L HA 0.669 5.005 4.340 -0.006 0.000 0.267 5 L C -1.198 175.699 176.870 0.045 0.000 0.995 5 L CA -0.335 54.602 54.840 0.163 0.000 0.864 5 L CB 1.022 43.235 42.059 0.256 0.000 1.216 5 L HN 0.718 nan 8.230 nan 0.000 0.430 6 R N 4.440 124.929 120.500 -0.017 0.000 2.387 6 R HA 0.439 4.775 4.340 -0.006 0.000 0.314 6 R C -1.501 174.642 176.300 -0.263 0.000 0.958 6 R CA -0.533 55.470 56.100 -0.162 0.000 0.846 6 R CB 1.106 31.311 30.300 -0.158 0.000 1.147 6 R HN 0.435 nan 8.270 nan 0.000 0.447 7 Y N 2.202 122.327 120.300 -0.292 0.000 2.331 7 Y HA 0.399 4.945 4.550 -0.006 0.000 0.338 7 Y C -0.230 175.401 175.900 -0.449 0.000 0.976 7 Y CA -0.604 57.366 58.100 -0.217 0.000 1.137 7 Y CB 1.153 39.485 38.460 -0.213 0.000 1.172 7 Y HN 0.383 nan 8.280 nan 0.000 0.478 8 F N 2.922 122.973 119.950 0.168 0.000 2.427 8 F HA 0.650 5.173 4.527 -0.006 0.000 0.346 8 F C -0.408 175.464 175.800 0.120 0.000 1.120 8 F CA -0.985 57.075 58.000 0.099 0.000 1.033 8 F CB 1.217 40.281 39.000 0.108 0.000 1.126 8 F HN 0.043 nan 8.300 nan 0.000 0.462 9 V N 1.960 122.040 119.914 0.277 0.000 2.789 9 V HA 0.674 4.791 4.120 -0.006 0.000 0.311 9 V C -0.618 175.564 176.094 0.147 0.000 1.073 9 V CA -0.717 61.734 62.300 0.252 0.000 0.921 9 V CB 2.353 34.531 31.823 0.592 0.000 1.009 9 V HN 0.780 nan 8.190 nan 0.000 0.426 10 T N 2.916 117.432 114.554 -0.062 0.000 3.011 10 T HA 0.716 5.062 4.350 -0.006 0.000 0.303 10 T C -0.423 174.145 174.700 -0.221 0.000 0.997 10 T CA -0.347 61.685 62.100 -0.113 0.000 1.007 10 T CB 1.674 70.517 68.868 -0.042 0.000 1.017 10 T HN 0.994 nan 8.240 nan 0.000 0.443 11 A N 2.663 125.309 122.820 -0.290 0.000 2.288 11 A HA 0.768 5.085 4.320 -0.006 0.000 0.320 11 A C -0.360 177.191 177.584 -0.055 0.000 1.217 11 A CA -0.714 51.209 52.037 -0.191 0.000 0.840 11 A CB 0.672 19.402 19.000 -0.450 0.000 1.179 11 A HN 0.741 nan 8.150 nan 0.000 0.504 12 V N 2.868 122.787 119.914 0.008 0.000 2.305 12 V HA 0.285 4.402 4.120 -0.006 0.000 0.275 12 V C 0.519 176.655 176.094 0.071 0.000 1.020 12 V CA -0.416 61.903 62.300 0.031 0.000 0.811 12 V CB 0.673 32.497 31.823 0.002 0.000 1.031 12 V HN 0.969 nan 8.190 nan 0.000 0.439 13 S N 4.477 120.245 115.700 0.114 0.000 2.519 13 S HA 0.185 4.652 4.470 -0.006 0.000 0.320 13 S C 0.442 175.125 174.600 0.138 0.000 1.179 13 S CA -0.558 57.725 58.200 0.139 0.000 1.173 13 S CB -0.392 62.922 63.200 0.190 0.000 1.224 13 S HN 0.865 nan 8.310 nan 0.000 0.542 14 R N 1.831 122.412 120.500 0.135 0.000 2.565 14 R HA 0.395 4.732 4.340 -0.006 0.000 0.286 14 R C -3.073 173.364 176.300 0.228 0.000 1.256 14 R CA -2.001 54.214 56.100 0.192 0.000 1.238 14 R CB -0.478 29.933 30.300 0.185 0.000 1.153 14 R HN 0.286 nan 8.270 nan 0.000 0.553 15 P HA -0.040 nan 4.420 nan 0.000 0.264 15 P C 0.956 178.242 177.300 -0.024 0.000 1.183 15 P CA 1.289 64.439 63.100 0.084 0.000 0.763 15 P CB 0.914 32.660 31.700 0.076 0.000 0.807 16 G N 1.932 110.670 108.800 -0.103 0.000 2.328 16 G HA2 -0.349 3.608 3.960 -0.006 0.000 0.256 16 G HA3 -0.349 3.608 3.960 -0.006 0.000 0.256 16 G C 0.667 175.327 174.900 -0.400 0.000 1.014 16 G CA 0.012 44.942 45.100 -0.282 0.000 0.620 16 G HN 0.462 nan 8.290 nan 0.000 0.530 17 F N 2.453 122.407 119.950 0.007 0.000 2.692 17 F HA 0.477 5.000 4.527 -0.006 0.000 0.303 17 F C 1.831 177.633 175.800 0.004 0.000 1.114 17 F CA 1.205 59.207 58.000 0.003 0.000 1.361 17 F CB 0.269 39.269 39.000 -0.000 0.000 1.063 17 F HN 0.899 nan 8.300 nan 0.000 0.550 18 G N -0.075 108.781 108.800 0.093 0.000 2.512 18 G HA2 -0.169 3.787 3.960 -0.006 0.000 0.210 18 G HA3 -0.169 3.787 3.960 -0.006 0.000 0.210 18 G C -0.749 174.195 174.900 0.074 0.000 1.295 18 G CA -1.133 44.008 45.100 0.068 0.000 0.934 18 G HN -0.038 nan 8.290 nan 0.000 0.554 19 E N 1.550 121.786 120.200 0.059 0.000 2.384 19 E HA 0.365 4.711 4.350 -0.006 0.000 0.266 19 E C -2.011 174.634 176.600 0.074 0.000 1.012 19 E CA -1.286 55.148 56.400 0.057 0.000 0.901 19 E CB 0.113 29.839 29.700 0.043 0.000 0.967 19 E HN 0.276 nan 8.360 nan 0.000 0.435 20 P HA -0.083 nan 4.420 nan 0.000 0.264 20 P C 0.023 177.377 177.300 0.090 0.000 1.179 20 P CA 0.408 63.560 63.100 0.088 0.000 0.763 20 P CB 0.413 32.169 31.700 0.093 0.000 0.806 21 R N 2.934 123.472 120.500 0.063 0.000 2.401 21 R HA 0.166 4.502 4.340 -0.006 0.000 0.299 21 R C -0.952 175.397 176.300 0.081 0.000 1.064 21 R CA -0.079 56.045 56.100 0.039 0.000 1.000 21 R CB -0.030 30.260 30.300 -0.016 0.000 0.973 21 R HN 0.449 nan 8.270 nan 0.000 0.438 22 Y N 5.137 125.417 120.300 -0.033 0.000 2.364 22 Y HA 0.451 4.997 4.550 -0.006 0.000 0.340 22 Y C -0.969 174.935 175.900 0.007 0.000 0.975 22 Y CA -0.922 57.188 58.100 0.016 0.000 1.089 22 Y CB 1.446 39.984 38.460 0.131 0.000 1.192 22 Y HN 0.619 nan 8.280 nan 0.000 0.454 23 M N 5.052 124.247 119.600 -0.674 0.000 2.371 23 M HA 0.394 4.870 4.480 -0.006 0.000 0.287 23 M C -1.835 174.254 176.300 -0.351 0.000 1.149 23 M CA -0.346 54.699 55.300 -0.426 0.000 0.929 23 M CB 2.158 34.626 32.600 -0.219 0.000 1.683 23 M HN 0.728 nan 8.290 nan 0.000 0.470 24 E N 2.550 122.695 120.200 -0.091 0.000 2.212 24 E HA 0.703 5.049 4.350 -0.006 0.000 0.268 24 E C -1.584 175.114 176.600 0.164 0.000 0.902 24 E CA -0.842 55.600 56.400 0.071 0.000 0.779 24 E CB 2.886 32.648 29.700 0.105 0.000 1.172 24 E HN 0.464 nan 8.360 nan 0.000 0.409 25 V N 0.700 120.765 119.914 0.251 0.000 2.638 25 V HA 0.612 4.729 4.120 -0.006 0.000 0.306 25 V C 0.126 176.339 176.094 0.198 0.000 1.052 25 V CA -1.030 61.389 62.300 0.198 0.000 0.885 25 V CB 1.891 33.892 31.823 0.296 0.000 0.999 25 V HN 0.759 nan 8.190 nan 0.000 0.424 26 G N 2.280 110.934 108.800 -0.243 0.000 2.379 26 G HA2 0.705 4.662 3.960 -0.006 0.000 0.327 26 G HA3 0.705 4.662 3.960 -0.006 0.000 0.327 26 G C -1.719 172.546 174.900 -1.058 0.000 1.145 26 G CA -0.387 44.266 45.100 -0.744 0.000 0.905 26 G HN 0.499 nan 8.290 nan 0.000 0.466 27 Y N 0.149 120.113 120.300 -0.560 0.000 2.524 27 Y HA 0.592 5.139 4.550 -0.005 0.000 0.347 27 Y C -0.392 175.613 175.900 0.176 0.000 1.005 27 Y CA -0.923 57.144 58.100 -0.055 0.000 1.025 27 Y CB 2.980 41.532 38.460 0.154 0.000 1.275 27 Y HN 0.483 nan 8.280 nan 0.000 0.460 28 V N 4.112 124.357 119.914 0.553 0.000 2.524 28 V HA 0.480 4.597 4.120 -0.006 0.000 0.297 28 V C -0.665 175.641 176.094 0.354 0.000 1.035 28 V CA -0.384 62.160 62.300 0.406 0.000 0.867 28 V CB 0.780 32.818 31.823 0.358 0.000 1.004 28 V HN 0.984 nan 8.190 nan 0.000 0.426 29 D N 4.291 124.852 120.400 0.268 0.000 3.528 29 D HA -0.246 4.390 4.640 -0.006 0.000 0.163 29 D C 0.389 176.859 176.300 0.283 0.000 1.069 29 D CA 1.736 55.877 54.000 0.235 0.000 1.082 29 D CB -0.389 40.542 40.800 0.218 0.000 0.538 29 D HN 0.744 nan 8.370 nan 0.000 0.579 30 N N 1.102 120.007 118.700 0.342 0.000 2.920 30 N HA 0.192 4.929 4.740 -0.006 0.000 0.310 30 N C -0.841 175.004 175.510 0.559 0.000 1.384 30 N CA 0.293 53.583 53.050 0.401 0.000 1.083 30 N CB 0.458 39.195 38.487 0.418 0.000 1.389 30 N HN 0.208 nan 8.380 nan 0.000 0.521 31 T N -0.922 114.007 114.554 0.625 0.000 2.949 31 T HA 0.162 4.508 4.350 -0.006 0.000 0.300 31 T C -0.193 174.715 174.700 0.345 0.000 0.988 31 T CA -0.728 61.693 62.100 0.534 0.000 0.993 31 T CB 2.298 71.475 68.868 0.515 0.000 0.984 31 T HN 0.162 nan 8.240 nan 0.000 0.442 32 E N 2.924 123.111 120.200 -0.022 0.000 2.290 32 E HA 0.305 4.652 4.350 -0.006 0.000 0.277 32 E C -0.308 176.173 176.600 -0.199 0.000 1.035 32 E CA -0.576 55.412 56.400 -0.687 0.000 0.873 32 E CB 0.351 29.741 29.700 -0.515 0.000 1.029 32 E HN 0.732 nan 8.360 nan 0.000 0.419 33 F N 3.200 122.948 119.950 -0.336 0.000 2.778 33 F HA 0.238 4.762 4.527 -0.006 0.000 0.314 33 F C -0.351 175.314 175.800 -0.225 0.000 1.073 33 F CA -0.466 57.329 58.000 -0.342 0.000 1.218 33 F CB 0.222 38.843 39.000 -0.632 0.000 1.037 33 F HN 0.120 nan 8.300 nan 0.000 0.594 34 V N -0.207 119.417 119.914 -0.482 0.000 2.876 34 V HA 0.764 4.880 4.120 -0.006 0.000 0.312 34 V C -0.716 175.410 176.094 0.054 0.000 1.085 34 V CA -1.070 61.187 62.300 -0.073 0.000 0.945 34 V CB 1.891 33.646 31.823 -0.113 0.000 1.017 34 V HN 0.445 nan 8.190 nan 0.000 0.428 35 R N 2.129 122.814 120.500 0.309 0.000 2.764 35 R HA 0.773 5.109 4.340 -0.006 0.000 0.270 35 R C -2.402 174.040 176.300 0.235 0.000 1.014 35 R CA -0.706 55.522 56.100 0.213 0.000 0.904 35 R CB 2.467 32.797 30.300 0.050 0.000 1.236 35 R HN 0.877 nan 8.270 nan 0.000 0.466 36 F N 2.432 122.298 119.950 -0.141 0.000 3.361 36 F HA 0.269 4.792 4.527 -0.006 0.000 0.390 36 F C -1.801 173.890 175.800 -0.182 0.000 1.251 36 F CA -0.775 57.058 58.000 -0.278 0.000 1.260 36 F CB 1.177 39.814 39.000 -0.604 0.000 1.847 36 F HN 0.494 nan 8.300 nan 0.000 0.673 37 D N 3.176 123.257 120.400 -0.531 0.000 2.412 37 D HA 0.314 4.950 4.640 -0.006 0.000 0.224 37 D C 0.936 176.897 176.300 -0.564 0.000 1.093 37 D CA 0.204 53.935 54.000 -0.447 0.000 0.850 37 D CB 1.815 42.472 40.800 -0.238 0.000 1.046 37 D HN 0.418 nan 8.370 nan 0.000 0.507 38 S N 2.502 117.852 115.700 -0.582 0.000 2.406 38 S HA -0.228 4.238 4.470 -0.006 0.000 0.242 38 S C 0.466 174.927 174.600 -0.232 0.000 1.079 38 S CA 1.286 59.251 58.200 -0.391 0.000 1.133 38 S CB -0.185 62.944 63.200 -0.120 0.000 1.005 38 S HN 0.641 nan 8.310 nan 0.000 0.443 39 D N 2.167 122.465 120.400 -0.171 0.000 2.745 39 D HA 0.406 5.043 4.640 -0.006 0.000 0.229 39 D C -0.163 176.068 176.300 -0.115 0.000 1.088 39 D CA 0.234 54.167 54.000 -0.112 0.000 1.054 39 D CB -0.161 40.587 40.800 -0.086 0.000 1.132 39 D HN 0.302 nan 8.370 nan 0.000 0.464 40 A N 0.686 123.432 122.820 -0.124 0.000 2.454 40 A HA 0.325 4.641 4.320 -0.006 0.000 0.302 40 A C 0.996 178.540 177.584 -0.066 0.000 1.079 40 A CA -0.718 51.258 52.037 -0.101 0.000 0.731 40 A CB 2.006 20.927 19.000 -0.131 0.000 1.299 40 A HN 0.076 nan 8.150 nan 0.000 0.413 41 E N 1.048 121.218 120.200 -0.050 0.000 2.002 41 E HA -0.189 4.158 4.350 -0.006 0.000 0.205 41 E C 0.608 177.195 176.600 -0.023 0.000 1.020 41 E CA 1.225 57.606 56.400 -0.032 0.000 0.856 41 E CB -0.050 29.633 29.700 -0.029 0.000 0.788 41 E HN 0.714 nan 8.360 nan 0.000 0.477 42 N N 1.732 120.418 118.700 -0.023 0.000 2.406 42 N HA 0.056 4.793 4.740 -0.006 0.000 0.251 42 N C -2.248 173.259 175.510 -0.004 0.000 1.069 42 N CA -1.278 51.768 53.050 -0.007 0.000 0.947 42 N CB 0.893 39.373 38.487 -0.011 0.000 1.111 42 N HN -0.043 nan 8.380 nan 0.000 0.497 43 P HA 0.183 nan 4.420 nan 0.000 0.220 43 P C -0.334 177.068 177.300 0.170 0.000 1.793 43 P CA -0.179 62.949 63.100 0.046 0.000 0.917 43 P CB 0.026 31.761 31.700 0.059 0.000 1.755 44 R N 0.054 120.631 120.500 0.129 0.000 2.541 44 R HA 0.325 4.661 4.340 -0.006 0.000 0.254 44 R C -0.228 176.233 176.300 0.269 0.000 1.130 44 R CA -0.842 55.368 56.100 0.183 0.000 1.152 44 R CB 0.115 30.474 30.300 0.098 0.000 1.222 44 R HN 0.122 nan 8.270 nan 0.000 0.579 45 Y N 1.411 121.842 120.300 0.219 0.000 2.393 45 Y HA 0.069 4.615 4.550 -0.006 0.000 0.338 45 Y C 0.079 176.009 175.900 0.051 0.000 1.029 45 Y CA 0.041 58.307 58.100 0.276 0.000 1.239 45 Y CB 0.458 39.136 38.460 0.363 0.000 1.170 45 Y HN 0.360 nan 8.280 nan 0.000 0.515 46 E N 7.402 127.772 120.200 0.284 0.000 2.259 46 E HA 0.202 4.549 4.350 -0.006 0.000 0.281 46 E C -2.394 174.150 176.600 -0.093 0.000 1.027 46 E CA -2.078 54.289 56.400 -0.055 0.000 0.838 46 E CB 0.713 30.397 29.700 -0.026 0.000 1.066 46 E HN 0.368 nan 8.360 nan 0.000 0.401 47 P HA 0.061 nan 4.420 nan 0.000 0.260 47 P C -0.480 176.786 177.300 -0.056 0.000 1.651 47 P CA -0.241 62.772 63.100 -0.146 0.000 1.139 47 P CB 0.302 31.806 31.700 -0.327 0.000 1.756 48 R N 2.400 122.895 120.500 -0.007 0.000 4.464 48 R HA 0.514 4.850 4.340 -0.006 0.000 0.229 48 R C 0.306 176.577 176.300 -0.047 0.000 1.916 48 R CA -0.148 55.926 56.100 -0.042 0.000 1.601 48 R CB -0.431 29.834 30.300 -0.059 0.000 1.315 48 R HN 0.466 nan 8.270 nan 0.000 0.725 49 A N -0.488 122.289 122.820 -0.073 0.000 2.586 49 A HA 0.216 4.533 4.320 -0.006 0.000 0.298 49 A C 0.325 177.840 177.584 -0.115 0.000 1.013 49 A CA -0.702 51.275 52.037 -0.100 0.000 0.707 49 A CB 0.886 19.731 19.000 -0.258 0.000 1.276 49 A HN 0.234 nan 8.150 nan 0.000 0.414 50 R N 0.926 121.428 120.500 0.003 0.000 2.093 50 R HA -0.068 4.268 4.340 -0.006 0.000 0.224 50 R C 2.039 178.400 176.300 0.101 0.000 1.101 50 R CA 2.059 58.189 56.100 0.050 0.000 0.979 50 R CB -0.184 30.167 30.300 0.085 0.000 0.877 50 R HN 0.967 nan 8.270 nan 0.000 0.441 51 W N 0.303 121.628 121.300 0.043 0.000 2.321 51 W HA -0.226 4.430 4.660 -0.006 0.000 0.306 51 W C 1.439 177.969 176.519 0.018 0.000 1.217 51 W CA 0.350 57.704 57.345 0.016 0.000 1.257 51 W CB -1.036 28.412 29.460 -0.021 0.000 1.145 51 W HN -0.002 nan 8.180 nan 0.000 0.509 52 I N 2.225 122.531 120.570 -0.441 0.000 2.394 52 I HA -0.203 3.964 4.170 -0.006 0.000 0.251 52 I C 2.361 178.492 176.117 0.023 0.000 1.136 52 I CA 1.535 62.588 61.300 -0.412 0.000 1.425 52 I CB -0.727 36.854 38.000 -0.699 0.000 1.079 52 I HN 0.001 nan 8.210 nan 0.000 0.425 53 E N 0.019 120.296 120.200 0.129 0.000 2.339 53 E HA -0.352 3.994 4.350 -0.006 0.000 0.201 53 E C 1.948 178.690 176.600 0.237 0.000 1.015 53 E CA 1.338 57.892 56.400 0.257 0.000 0.841 53 E CB -0.148 29.631 29.700 0.132 0.000 0.754 53 E HN 0.758 nan 8.360 nan 0.000 0.508 54 Q N 0.751 120.644 119.800 0.154 0.000 2.291 54 Q HA -0.065 4.271 4.340 -0.006 0.000 0.205 54 Q C 0.374 176.432 176.000 0.096 0.000 0.970 54 Q CA 0.820 56.696 55.803 0.122 0.000 0.876 54 Q CB 0.032 28.833 28.738 0.106 0.000 0.935 54 Q HN 0.008 nan 8.270 nan 0.000 0.455 55 E N 1.602 121.820 120.200 0.030 0.000 2.414 55 E HA 0.106 4.452 4.350 -0.006 0.000 0.263 55 E C 0.361 177.001 176.600 0.067 0.000 1.000 55 E CA 0.729 57.047 56.400 -0.138 0.000 0.914 55 E CB 0.636 29.868 29.700 -0.780 0.000 0.948 55 E HN 0.432 nan 8.360 nan 0.000 0.444 56 G N 3.385 112.231 108.800 0.077 0.000 2.611 56 G HA2 0.110 4.067 3.960 -0.006 0.000 0.273 56 G HA3 0.110 4.067 3.960 -0.006 0.000 0.273 56 G C -1.623 173.435 174.900 0.264 0.000 1.305 56 G CA -0.776 44.429 45.100 0.175 0.000 1.010 56 G HN 0.326 nan 8.290 nan 0.000 0.509 57 P HA -0.001 nan 4.420 nan 0.000 0.219 57 P C 1.680 179.110 177.300 0.217 0.000 1.150 57 P CA 0.680 63.949 63.100 0.282 0.000 0.814 57 P CB 0.273 32.089 31.700 0.192 0.000 0.787 58 E N -1.425 118.875 120.200 0.166 0.000 2.171 58 E HA -0.225 4.121 4.350 -0.006 0.000 0.197 58 E C 1.796 178.468 176.600 0.119 0.000 0.997 58 E CA 1.233 57.713 56.400 0.134 0.000 0.810 58 E CB -0.508 29.271 29.700 0.132 0.000 0.738 58 E HN 0.346 nan 8.360 nan 0.000 0.467 59 Y N -0.289 119.978 120.300 -0.054 0.000 2.134 59 Y HA -0.198 4.349 4.550 -0.006 0.000 0.283 59 Y C 2.056 177.812 175.900 -0.241 0.000 1.108 59 Y CA 1.702 59.656 58.100 -0.244 0.000 1.096 59 Y CB -0.901 37.269 38.460 -0.484 0.000 1.005 59 Y HN -0.010 nan 8.280 nan 0.000 0.487 60 W N 0.770 122.114 121.300 0.073 0.000 2.308 60 W HA -0.248 4.409 4.660 -0.006 0.000 0.301 60 W C 2.468 178.975 176.519 -0.021 0.000 1.220 60 W CA 1.405 58.742 57.345 -0.013 0.000 1.240 60 W CB -0.431 29.107 29.460 0.129 0.000 1.142 60 W HN 0.226 nan 8.180 nan 0.000 0.521 61 E N 1.032 121.352 120.200 0.201 0.000 2.028 61 E HA -0.194 4.152 4.350 -0.006 0.000 0.191 61 E C 2.058 178.678 176.600 0.033 0.000 0.988 61 E CA 1.425 57.899 56.400 0.123 0.000 0.799 61 E CB -0.480 29.288 29.700 0.113 0.000 0.755 61 E HN 0.099 nan 8.360 nan 0.000 0.447 62 R N -0.263 120.221 120.500 -0.028 0.000 2.303 62 R HA -0.119 4.218 4.340 -0.006 0.000 0.225 62 R C 1.386 177.598 176.300 -0.148 0.000 1.114 62 R CA 1.269 57.323 56.100 -0.077 0.000 1.007 62 R CB 0.120 30.375 30.300 -0.075 0.000 0.861 62 R HN 0.160 nan 8.270 nan 0.000 0.471 63 E N -1.224 118.865 120.200 -0.185 0.000 2.162 63 E HA -0.005 4.341 4.350 -0.006 0.000 0.193 63 E C 1.836 178.520 176.600 0.140 0.000 0.953 63 E CA 0.888 57.216 56.400 -0.121 0.000 0.849 63 E CB -0.243 29.172 29.700 -0.475 0.000 0.810 63 E HN 0.171 nan 8.360 nan 0.000 0.470 64 T N 1.875 116.523 114.554 0.157 0.000 2.624 64 T HA -0.244 4.102 4.350 -0.006 0.000 0.268 64 T C 1.972 176.611 174.700 -0.103 0.000 1.041 64 T CA 2.173 64.290 62.100 0.029 0.000 1.159 64 T CB -0.212 68.721 68.868 0.108 0.000 0.863 64 T HN 0.149 nan 8.240 nan 0.000 0.434 65 R N 0.774 121.247 120.500 -0.045 0.000 2.105 65 R HA -0.050 4.287 4.340 -0.006 0.000 0.239 65 R C 2.510 178.749 176.300 -0.103 0.000 1.135 65 R CA 1.424 57.486 56.100 -0.062 0.000 0.967 65 R CB -0.179 30.101 30.300 -0.033 0.000 0.861 65 R HN 0.265 nan 8.270 nan 0.000 0.442 66 R N -0.135 120.305 120.500 -0.100 0.000 2.070 66 R HA -0.112 4.224 4.340 -0.006 0.000 0.233 66 R C 2.241 178.453 176.300 -0.146 0.000 1.137 66 R CA 1.646 57.684 56.100 -0.102 0.000 0.945 66 R CB -0.373 29.875 30.300 -0.086 0.000 0.845 66 R HN 0.380 nan 8.270 nan 0.000 0.430 67 A N 1.101 123.753 122.820 -0.280 0.000 1.835 67 A HA -0.215 4.101 4.320 -0.006 0.000 0.215 67 A C 1.783 179.131 177.584 -0.394 0.000 1.199 67 A CA 1.898 53.640 52.037 -0.492 0.000 0.615 67 A CB -1.018 17.053 19.000 -1.548 0.000 0.838 67 A HN 0.484 nan 8.150 nan 0.000 0.444 68 N N -0.496 117.945 118.700 -0.432 0.000 2.096 68 N HA -0.177 4.560 4.740 -0.006 0.000 0.195 68 N C 1.735 177.153 175.510 -0.154 0.000 1.017 68 N CA 1.317 54.275 53.050 -0.153 0.000 0.870 68 N CB -0.290 38.165 38.487 -0.052 0.000 1.024 68 N HN 0.534 nan 8.380 nan 0.000 0.434 69 G N 0.603 109.307 108.800 -0.160 0.000 2.434 69 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.214 69 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.214 69 G C 1.184 175.955 174.900 -0.214 0.000 1.202 69 G CA 0.772 45.782 45.100 -0.151 0.000 0.788 69 G HN 0.349 nan 8.290 nan 0.000 0.539 70 N N 0.444 119.005 118.700 -0.231 0.000 2.132 70 N HA -0.191 4.546 4.740 -0.006 0.000 0.191 70 N C 2.126 177.355 175.510 -0.468 0.000 1.015 70 N CA 1.243 54.110 53.050 -0.305 0.000 0.864 70 N CB -0.174 38.251 38.487 -0.102 0.000 1.006 70 N HN 0.574 nan 8.380 nan 0.000 0.430 71 E N 1.101 120.865 120.200 -0.727 0.000 2.097 71 E HA -0.251 4.096 4.350 -0.006 0.000 0.196 71 E C 1.895 178.300 176.600 -0.325 0.000 1.000 71 E CA 1.140 56.989 56.400 -0.919 0.000 0.804 71 E CB 0.154 29.514 29.700 -0.567 0.000 0.740 71 E HN 0.341 nan 8.360 nan 0.000 0.454 72 Q N 0.043 119.703 119.800 -0.232 0.000 2.079 72 Q HA -0.114 4.223 4.340 -0.006 0.000 0.200 72 Q C 2.353 178.263 176.000 -0.150 0.000 0.974 72 Q CA 1.333 57.050 55.803 -0.143 0.000 0.840 72 Q CB -0.327 28.341 28.738 -0.118 0.000 0.898 72 Q HN 0.203 nan 8.270 nan 0.000 0.430 73 S N -0.112 115.455 115.700 -0.222 0.000 2.382 73 S HA -0.105 4.362 4.470 -0.006 0.000 0.228 73 S C 1.700 176.148 174.600 -0.254 0.000 1.027 73 S CA 0.665 58.706 58.200 -0.264 0.000 0.991 73 S CB -0.127 62.853 63.200 -0.367 0.000 0.823 73 S HN 0.217 nan 8.310 nan 0.000 0.469 74 F N 2.585 122.406 119.950 -0.216 0.000 2.113 74 F HA 0.041 4.565 4.527 -0.006 0.000 0.297 74 F C 2.485 178.217 175.800 -0.113 0.000 1.103 74 F CA 1.004 58.914 58.000 -0.151 0.000 1.248 74 F CB -0.591 38.364 39.000 -0.075 0.000 0.999 74 F HN 0.098 nan 8.300 nan 0.000 0.475 75 R N 0.335 120.891 120.500 0.093 0.000 2.133 75 R HA -0.201 4.135 4.340 -0.006 0.000 0.245 75 R C 2.258 178.553 176.300 -0.009 0.000 1.137 75 R CA 1.680 57.801 56.100 0.035 0.000 0.947 75 R CB -1.694 28.603 30.300 -0.006 0.000 0.865 75 R HN 0.217 nan 8.270 nan 0.000 0.437 76 V N 2.340 122.221 119.914 -0.054 0.000 2.231 76 V HA -0.285 3.831 4.120 -0.006 0.000 0.248 76 V C 2.055 178.076 176.094 -0.122 0.000 1.054 76 V CA 2.299 64.540 62.300 -0.097 0.000 1.015 76 V CB -0.621 31.128 31.823 -0.123 0.000 0.638 76 V HN 0.269 nan 8.190 nan 0.000 0.444 77 D N -0.036 120.292 120.400 -0.119 0.000 2.133 77 D HA -0.214 4.422 4.640 -0.006 0.000 0.192 77 D C 2.186 178.394 176.300 -0.152 0.000 1.001 77 D CA 1.570 55.471 54.000 -0.164 0.000 0.844 77 D CB -0.368 40.367 40.800 -0.109 0.000 0.944 77 D HN 0.350 nan 8.370 nan 0.000 0.447 78 L N 0.399 121.608 121.223 -0.024 0.000 1.970 78 L HA -0.207 4.130 4.340 -0.006 0.000 0.212 78 L C 2.844 179.672 176.870 -0.069 0.000 1.071 78 L CA 1.334 56.178 54.840 0.008 0.000 0.751 78 L CB -0.304 41.801 42.059 0.077 0.000 0.889 78 L HN -0.007 nan 8.230 nan 0.000 0.432 79 R N -0.724 119.732 120.500 -0.073 0.000 2.094 79 R HA -0.183 4.153 4.340 -0.006 0.000 0.239 79 R C 2.172 178.365 176.300 -0.179 0.000 1.137 79 R CA 2.214 58.257 56.100 -0.096 0.000 0.943 79 R CB -0.585 29.663 30.300 -0.088 0.000 0.850 79 R HN 0.375 nan 8.270 nan 0.000 0.433 80 T N 0.641 115.037 114.554 -0.264 0.000 2.881 80 T HA -0.120 4.227 4.350 -0.006 0.000 0.270 80 T C 1.758 176.122 174.700 -0.560 0.000 1.068 80 T CA 1.082 62.915 62.100 -0.445 0.000 1.131 80 T CB -0.180 68.372 68.868 -0.526 0.000 0.871 80 T HN 0.398 nan 8.240 nan 0.000 0.479 81 A N 1.771 124.330 122.820 -0.435 0.000 1.851 81 A HA -0.077 4.239 4.320 -0.006 0.000 0.216 81 A C 2.130 179.564 177.584 -0.251 0.000 1.195 81 A CA 1.418 53.170 52.037 -0.476 0.000 0.622 81 A CB -0.943 17.678 19.000 -0.632 0.000 0.831 81 A HN 0.364 nan 8.150 nan 0.000 0.444 82 L N 0.028 121.172 121.223 -0.131 0.000 1.997 82 L HA -0.270 4.067 4.340 -0.006 0.000 0.216 82 L C 2.735 179.604 176.870 -0.002 0.000 1.074 82 L CA 2.122 56.962 54.840 -0.000 0.000 0.763 82 L CB -0.970 41.088 42.059 -0.002 0.000 0.890 82 L HN 0.329 nan 8.230 nan 0.000 0.434 83 R N -0.981 119.454 120.500 -0.108 0.000 2.097 83 R HA -0.213 4.123 4.340 -0.006 0.000 0.236 83 R C 2.205 178.502 176.300 -0.005 0.000 1.135 83 R CA 1.582 57.626 56.100 -0.093 0.000 0.934 83 R CB -1.423 28.749 30.300 -0.214 0.000 0.846 83 R HN 0.328 nan 8.270 nan 0.000 0.431 84 Y N -0.512 119.642 120.300 -0.243 0.000 2.556 84 Y HA -0.161 4.386 4.550 -0.006 0.000 0.290 84 Y C 1.119 176.765 175.900 -0.423 0.000 1.149 84 Y CA 0.410 58.270 58.100 -0.401 0.000 1.329 84 Y CB -0.290 37.796 38.460 -0.624 0.000 0.975 84 Y HN 0.113 nan 8.280 nan 0.000 0.561 85 Y N -1.332 119.045 120.300 0.129 0.000 2.626 85 Y HA 0.209 4.756 4.550 -0.006 0.000 0.248 85 Y C 0.698 176.651 175.900 0.087 0.000 1.147 85 Y CA -1.056 57.109 58.100 0.108 0.000 1.219 85 Y CB -0.278 38.272 38.460 0.150 0.000 1.279 85 Y HN 0.016 nan 8.280 nan 0.000 0.541 86 N N 0.388 119.200 118.700 0.186 0.000 2.732 86 N HA -0.240 4.497 4.740 -0.006 0.000 0.250 86 N C -0.307 175.284 175.510 0.135 0.000 1.097 86 N CA 1.025 54.151 53.050 0.126 0.000 0.812 86 N CB -1.065 37.488 38.487 0.109 0.000 1.148 86 N HN 0.538 nan 8.380 nan 0.000 0.572 87 Q N 0.775 120.684 119.800 0.183 0.000 2.392 87 Q HA 0.454 4.790 4.340 -0.006 0.000 0.262 87 Q C 0.998 177.083 176.000 0.143 0.000 1.003 87 Q CA 0.455 56.370 55.803 0.187 0.000 0.888 87 Q CB 0.367 29.271 28.738 0.277 0.000 1.260 87 Q HN 0.412 nan 8.270 nan 0.000 0.435 88 S N 0.956 116.736 115.700 0.133 0.000 2.558 88 S HA 0.175 4.642 4.470 -0.006 0.000 0.293 88 S C 1.095 175.760 174.600 0.110 0.000 1.292 88 S CA 0.220 58.480 58.200 0.100 0.000 1.063 88 S CB 0.244 nan 63.200 nan 0.000 0.831 88 S HN 0.731 nan 8.310 nan 0.000 0.499 89 A N 2.701 125.564 122.820 0.073 0.000 2.070 89 A HA 0.244 4.560 4.320 -0.006 0.000 0.220 89 A C 1.926 179.553 177.584 0.072 0.000 1.159 89 A CA 1.628 53.702 52.037 0.063 0.000 0.656 89 A CB -0.523 nan 19.000 nan 0.000 0.800 89 A HN 1.347 nan 8.150 nan 0.000 0.453 90 G N -0.446 108.393 108.800 0.065 0.000 3.383 90 G HA2 0.432 4.389 3.960 -0.006 0.000 0.251 90 G HA3 0.432 4.389 3.960 -0.006 0.000 0.251 90 G C 0.467 175.413 174.900 0.077 0.000 1.203 90 G CA 0.426 45.559 45.100 0.055 0.000 0.852 90 G HN 0.673 nan 8.290 nan 0.000 0.531 91 G N -0.150 108.728 108.800 0.128 0.000 2.372 91 G HA2 0.448 4.405 3.960 -0.006 0.000 0.323 91 G HA3 0.448 4.405 3.960 -0.006 0.000 0.323 91 G C -0.252 174.745 174.900 0.161 0.000 1.152 91 G CA -0.194 44.976 45.100 0.116 0.000 0.906 91 G HN 0.160 nan 8.290 nan 0.000 0.460 92 S N 0.748 116.451 115.700 0.006 0.000 2.603 92 S HA 0.607 5.073 4.470 -0.006 0.000 0.268 92 S C -0.223 174.262 174.600 -0.192 0.000 1.317 92 S CA -0.169 58.044 58.200 0.022 0.000 1.012 92 S CB 0.448 63.646 63.200 -0.004 0.000 0.926 92 S HN 0.702 nan 8.310 nan 0.000 0.539 93 H N -0.979 118.092 119.070 0.001 0.000 2.902 93 H HA 0.483 5.036 4.556 -0.006 0.000 0.297 93 H C -0.960 174.340 175.328 -0.047 0.000 1.406 93 H CA -0.493 55.508 56.048 -0.078 0.000 1.134 93 H CB 1.483 31.206 29.762 -0.065 0.000 1.833 93 H HN 0.664 nan 8.280 nan 0.000 0.527 94 T N -0.045 114.543 114.554 0.058 0.000 2.916 94 T HA 0.535 4.881 4.350 -0.006 0.000 0.298 94 T C -1.367 173.416 174.700 0.137 0.000 1.031 94 T CA -0.877 61.258 62.100 0.059 0.000 0.993 94 T CB 1.081 69.958 68.868 0.015 0.000 1.045 94 T HN 0.392 nan 8.240 nan 0.000 0.454 95 L N 2.482 123.778 121.223 0.121 0.000 2.325 95 L HA 0.502 4.839 4.340 -0.006 0.000 0.281 95 L C -0.647 176.290 176.870 0.111 0.000 1.004 95 L CA -0.631 54.326 54.840 0.195 0.000 0.823 95 L CB 1.858 44.009 42.059 0.154 0.000 1.236 95 L HN 0.846 nan 8.230 nan 0.000 0.415 96 Q N 3.506 123.494 119.800 0.313 0.000 2.316 96 Q HA 0.316 4.652 4.340 -0.006 0.000 0.264 96 Q C -1.604 174.742 176.000 0.575 0.000 0.987 96 Q CA -0.459 55.545 55.803 0.336 0.000 0.852 96 Q CB 2.766 31.662 28.738 0.265 0.000 1.287 96 Q HN 0.435 nan 8.270 nan 0.000 0.448 97 W N 4.076 125.530 121.300 0.256 0.000 2.600 97 W HA 0.584 5.241 4.660 -0.006 0.000 0.325 97 W C -1.436 175.060 176.519 -0.038 0.000 1.034 97 W CA -1.175 56.244 57.345 0.123 0.000 1.226 97 W CB 1.616 31.288 29.460 0.352 0.000 1.379 97 W HN 0.575 nan 8.180 nan 0.000 0.466 98 M N 5.855 125.258 119.600 -0.327 0.000 2.090 98 M HA 0.712 5.189 4.480 -0.006 0.000 0.277 98 M C -1.720 174.190 176.300 -0.651 0.000 0.935 98 M CA -0.148 54.848 55.300 -0.508 0.000 0.966 98 M CB 1.139 33.581 32.600 -0.263 0.000 1.635 98 M HN 0.381 nan 8.290 nan 0.000 0.446 99 A N 3.215 125.556 122.820 -0.798 0.000 2.374 99 A HA 1.021 5.338 4.320 -0.006 0.000 0.305 99 A C -0.359 177.121 177.584 -0.173 0.000 1.053 99 A CA -0.007 51.702 52.037 -0.547 0.000 0.726 99 A CB 1.192 19.523 19.000 -1.115 0.000 1.229 99 A HN 1.180 nan 8.150 nan 0.000 0.431 100 G N -0.635 108.222 108.800 0.094 0.000 2.554 100 G HA2 0.633 4.590 3.960 -0.006 0.000 0.306 100 G HA3 0.633 4.590 3.960 -0.006 0.000 0.306 100 G C -0.925 174.153 174.900 0.297 0.000 1.320 100 G CA 0.180 45.377 45.100 0.163 0.000 0.800 100 G HN 2.076 nan 8.290 nan 0.000 0.481 101 c N -0.676 118.067 118.600 0.238 0.000 2.642 101 c HA 0.723 5.290 4.570 -0.006 0.000 0.344 101 c C -1.531 172.683 174.090 0.208 0.000 1.110 101 c CA -1.323 55.131 56.329 0.208 0.000 1.298 101 c CB 1.246 43.803 42.510 0.079 0.000 1.827 101 c HN 0.521 nan 8.230 nan 0.000 0.467 102 D N 2.876 123.413 120.400 0.229 0.000 2.456 102 D HA 0.427 5.063 4.640 -0.006 0.000 0.219 102 D C 0.026 176.391 176.300 0.108 0.000 1.126 102 D CA 0.148 54.261 54.000 0.188 0.000 0.890 102 D CB 1.594 42.532 40.800 0.231 0.000 1.025 102 D HN 0.532 nan 8.370 nan 0.000 0.511 103 V N 2.306 122.283 119.914 0.106 0.000 2.465 103 V HA 0.139 4.256 4.120 -0.006 0.000 0.279 103 V C 0.695 176.824 176.094 0.058 0.000 1.045 103 V CA -0.776 61.569 62.300 0.074 0.000 0.938 103 V CB 1.547 33.417 31.823 0.079 0.000 0.986 103 V HN 0.359 nan 8.190 nan 0.000 0.467 104 E N 3.774 123.988 120.200 0.023 0.000 2.408 104 E HA 0.345 4.691 4.350 -0.006 0.000 0.259 104 E C 1.463 178.063 176.600 0.000 0.000 1.110 104 E CA 0.808 57.206 56.400 -0.003 0.000 0.929 104 E CB 1.125 30.817 29.700 -0.013 0.000 0.971 104 E HN 0.822 nan 8.360 nan 0.000 0.438 105 S N 3.015 118.697 115.700 -0.029 0.000 2.372 105 S HA -0.345 4.122 4.470 -0.006 0.000 0.227 105 S C 1.573 176.172 174.600 -0.002 0.000 1.044 105 S CA 2.522 60.710 58.200 -0.021 0.000 1.050 105 S CB -1.103 nan 63.200 nan 0.000 0.901 105 S HN 0.796 nan 8.310 nan 0.000 0.447 106 D N -1.424 118.969 120.400 -0.011 0.000 2.117 106 D HA 0.258 4.894 4.640 -0.006 0.000 0.197 106 D C 1.392 177.689 176.300 -0.005 0.000 0.987 106 D CA 2.142 56.136 54.000 -0.010 0.000 0.829 106 D CB -0.437 40.355 40.800 -0.015 0.000 0.961 106 D HN 0.746 nan 8.370 nan 0.000 0.460 107 G N -1.062 107.738 108.800 -0.000 0.000 3.259 107 G HA2 -0.152 3.804 3.960 -0.006 0.000 0.217 107 G HA3 -0.152 3.804 3.960 -0.006 0.000 0.217 107 G C 0.096 174.997 174.900 0.001 0.000 0.993 107 G CA -0.274 44.827 45.100 0.002 0.000 0.836 107 G HN 0.361 nan 8.290 nan 0.000 0.514 108 R N 1.630 122.128 120.500 -0.004 0.000 2.265 108 R HA 0.574 4.910 4.340 -0.006 0.000 0.314 108 R C 0.764 177.064 176.300 -0.000 0.000 1.053 108 R CA -0.598 55.498 56.100 -0.006 0.000 0.931 108 R CB 0.347 30.639 30.300 -0.013 0.000 1.024 108 R HN 0.337 nan 8.270 nan 0.000 0.457 109 L N 3.884 125.108 121.223 0.001 0.000 2.525 109 L HA 0.116 4.452 4.340 -0.006 0.000 0.278 109 L C 0.309 177.175 176.870 -0.007 0.000 1.218 109 L CA 0.435 55.281 54.840 0.009 0.000 0.878 109 L CB -0.336 41.726 42.059 0.005 0.000 1.127 109 L HN 0.716 nan 8.230 nan 0.000 0.492 110 L N 1.541 122.765 121.223 0.001 0.000 2.341 110 L HA 0.273 4.610 4.340 -0.006 0.000 0.214 110 L C 1.242 178.085 176.870 -0.044 0.000 1.115 110 L CA 0.726 55.558 54.840 -0.014 0.000 0.820 110 L CB -0.222 41.837 42.059 0.001 0.000 0.944 110 L HN 0.856 nan 8.230 nan 0.000 0.452 111 R N -0.637 119.828 120.500 -0.059 0.000 2.633 111 R HA 0.461 4.797 4.340 -0.006 0.000 0.255 111 R C -1.117 175.025 176.300 -0.263 0.000 1.106 111 R CA -0.346 55.635 56.100 -0.198 0.000 0.959 111 R CB 1.247 31.382 30.300 -0.275 0.000 1.259 111 R HN -0.022 nan 8.270 nan 0.000 0.453 112 G N 2.339 110.957 108.800 -0.304 0.000 2.410 112 G HA2 0.591 4.547 3.960 -0.006 0.000 0.330 112 G HA3 0.591 4.547 3.960 -0.006 0.000 0.330 112 G C -1.623 173.099 174.900 -0.297 0.000 1.142 112 G CA -0.270 44.731 45.100 -0.166 0.000 0.902 112 G HN 0.395 nan 8.290 nan 0.000 0.491 113 Y N -0.304 120.069 120.300 0.121 0.000 2.477 113 Y HA 0.601 5.147 4.550 -0.006 0.000 0.347 113 Y C -0.761 175.289 175.900 0.251 0.000 0.981 113 Y CA -1.102 57.078 58.100 0.132 0.000 1.033 113 Y CB 2.759 41.238 38.460 0.032 0.000 1.245 113 Y HN 0.570 nan 8.280 nan 0.000 0.455 114 W N 5.955 127.369 121.300 0.191 0.000 2.288 114 W HA 0.260 4.917 4.660 -0.006 0.000 0.287 114 W C -1.861 174.802 176.519 0.240 0.000 1.046 114 W CA -0.545 56.902 57.345 0.171 0.000 1.074 114 W CB 1.525 31.150 29.460 0.275 0.000 0.955 114 W HN 0.787 nan 8.180 nan 0.000 0.277 115 Q N 2.192 122.069 119.800 0.128 0.000 2.433 115 Q HA 0.781 5.118 4.340 -0.006 0.000 0.279 115 Q C -1.606 174.417 176.000 0.038 0.000 1.105 115 Q CA -0.837 55.089 55.803 0.206 0.000 0.815 115 Q CB 2.903 31.796 28.738 0.260 0.000 1.403 115 Q HN 0.075 nan 8.270 nan 0.000 0.435 116 F N -0.042 120.202 119.950 0.489 0.000 2.577 116 F HA 0.818 5.342 4.527 -0.006 0.000 0.318 116 F C -0.684 175.354 175.800 0.397 0.000 1.065 116 F CA -0.768 57.498 58.000 0.444 0.000 0.929 116 F CB 2.658 41.889 39.000 0.384 0.000 1.237 116 F HN 0.797 nan 8.300 nan 0.000 0.468 117 A N 2.104 125.299 122.820 0.625 0.000 2.466 117 A HA 0.504 4.821 4.320 -0.006 0.000 0.284 117 A C -2.350 175.518 177.584 0.472 0.000 1.049 117 A CA -0.507 51.819 52.037 0.483 0.000 0.760 117 A CB 0.392 nan 19.000 nan 0.000 1.274 117 A HN 0.598 nan 8.150 nan 0.000 0.412 118 Y N 3.259 123.775 120.300 0.360 0.000 2.477 118 Y HA 0.402 4.948 4.550 -0.006 0.000 0.349 118 Y C 0.739 176.782 175.900 0.240 0.000 0.977 118 Y CA 0.088 58.372 58.100 0.306 0.000 1.214 118 Y CB -0.044 38.688 38.460 0.455 0.000 1.124 118 Y HN 0.987 nan 8.280 nan 0.000 0.521 119 D N 3.051 123.401 120.400 -0.083 0.000 4.195 119 D HA -0.250 4.386 4.640 -0.006 0.000 0.198 119 D C 1.171 177.468 176.300 -0.004 0.000 1.063 119 D CA 2.269 56.193 54.000 -0.127 0.000 2.321 119 D CB -1.386 39.265 40.800 -0.248 0.000 1.163 119 D HN 0.700 nan 8.370 nan 0.000 0.415 120 G N -0.851 107.969 108.800 0.033 0.000 2.316 120 G HA2 0.240 4.197 3.960 -0.006 0.000 0.196 120 G HA3 0.240 4.197 3.960 -0.006 0.000 0.196 120 G C 0.415 175.377 174.900 0.105 0.000 1.478 120 G CA 0.653 45.789 45.100 0.060 0.000 0.595 120 G HN 0.531 nan 8.290 nan 0.000 1.111 121 C N 2.833 122.203 119.300 0.117 0.000 2.604 121 C HA 0.436 4.893 4.460 -0.006 0.000 0.396 121 C C -0.058 175.066 174.990 0.222 0.000 1.282 121 C CA -0.973 58.130 59.018 0.142 0.000 2.292 121 C CB 0.662 28.468 27.740 0.111 0.000 2.633 121 C HN 0.434 nan 8.230 nan 0.000 0.620 122 D N 0.633 121.154 120.400 0.202 0.000 2.424 122 D HA 0.068 4.705 4.640 -0.006 0.000 0.244 122 D C 0.025 176.502 176.300 0.294 0.000 1.134 122 D CA 0.276 54.431 54.000 0.258 0.000 0.881 122 D CB 0.648 41.571 40.800 0.204 0.000 1.191 122 D HN 0.673 nan 8.370 nan 0.000 0.445 123 Y N 2.235 122.700 120.300 0.275 0.000 2.347 123 Y HA 0.366 4.913 4.550 -0.006 0.000 0.274 123 Y C 0.310 176.330 175.900 0.200 0.000 1.124 123 Y CA 0.181 58.426 58.100 0.241 0.000 1.208 123 Y CB 0.592 39.211 38.460 0.264 0.000 1.142 123 Y HN 0.394 nan 8.280 nan 0.000 0.506 124 I N 0.711 121.679 120.570 0.663 0.000 2.722 124 I HA 0.644 4.811 4.170 -0.006 0.000 0.295 124 I C -1.793 174.719 176.117 0.657 0.000 1.161 124 I CA -0.970 60.640 61.300 0.517 0.000 1.032 124 I CB 1.975 40.167 38.000 0.320 0.000 1.244 124 I HN 0.218 nan 8.210 nan 0.000 0.421 125 A N 6.370 129.568 122.820 0.630 0.000 2.455 125 A HA 0.620 4.936 4.320 -0.006 0.000 0.300 125 A C -1.734 176.219 177.584 0.615 0.000 1.040 125 A CA -0.529 51.891 52.037 0.640 0.000 0.697 125 A CB 1.649 20.899 19.000 0.416 0.000 1.265 125 A HN 0.614 nan 8.150 nan 0.000 0.407 126 L N 2.840 124.366 121.223 0.505 0.000 2.385 126 L HA 0.212 4.549 4.340 -0.006 0.000 0.281 126 L C 0.394 177.260 176.870 -0.006 0.000 1.106 126 L CA -0.043 54.753 54.840 -0.073 0.000 0.856 126 L CB -0.441 41.398 42.059 -0.368 0.000 1.186 126 L HN 0.724 nan 8.230 nan 0.000 0.453 127 N N 3.363 122.038 118.700 -0.043 0.000 2.202 127 N HA -0.114 4.622 4.740 -0.006 0.000 0.218 127 N C 1.086 176.557 175.510 -0.064 0.000 1.328 127 N CA 0.667 53.707 53.050 -0.016 0.000 0.884 127 N CB 0.359 38.838 38.487 -0.014 0.000 1.106 127 N HN 0.725 nan 8.380 nan 0.000 0.439 128 E N 0.442 120.612 120.200 -0.050 0.000 2.070 128 E HA -0.276 4.070 4.350 -0.006 0.000 0.197 128 E C 0.660 177.203 176.600 -0.095 0.000 1.004 128 E CA 1.712 58.063 56.400 -0.081 0.000 0.805 128 E CB -0.394 29.275 29.700 -0.053 0.000 0.744 128 E HN 0.631 nan 8.360 nan 0.000 0.451 129 D N 1.742 122.095 120.400 -0.079 0.000 2.411 129 D HA -0.197 4.440 4.640 -0.006 0.000 0.226 129 D C 1.182 177.418 176.300 -0.107 0.000 0.988 129 D CA 0.489 54.441 54.000 -0.081 0.000 0.938 129 D CB -0.095 40.666 40.800 -0.065 0.000 0.883 129 D HN 0.278 nan 8.370 nan 0.000 0.525 130 L N -2.284 118.857 121.223 -0.137 0.000 4.988 130 L HA -0.301 4.035 4.340 -0.006 0.000 0.439 130 L C 1.481 178.221 176.870 -0.217 0.000 1.080 130 L CA 1.916 56.655 54.840 -0.168 0.000 1.018 130 L CB -2.199 39.785 42.059 -0.125 0.000 1.945 130 L HN 0.583 nan 8.230 nan 0.000 0.782 131 K N -0.958 119.320 120.400 -0.204 0.000 2.438 131 K HA 0.472 4.789 4.320 -0.006 0.000 0.206 131 K C 0.708 177.163 176.600 -0.241 0.000 1.081 131 K CA 1.022 57.187 56.287 -0.203 0.000 1.053 131 K CB 0.427 nan 32.500 nan 0.000 0.908 131 K HN 0.533 nan 8.250 nan 0.000 0.556 132 T N -2.801 111.575 114.554 -0.297 0.000 2.916 132 T HA 0.660 5.006 4.350 -0.006 0.000 0.305 132 T C -0.805 173.719 174.700 -0.293 0.000 1.119 132 T CA -0.906 61.051 62.100 -0.238 0.000 1.008 132 T CB 1.060 69.893 68.868 -0.058 0.000 1.129 132 T HN 0.361 nan 8.240 nan 0.000 0.480 133 W N 0.528 121.913 121.300 0.142 0.000 2.260 133 W HA 0.661 5.318 4.660 -0.006 0.000 0.366 133 W C 0.555 177.150 176.519 0.127 0.000 1.315 133 W CA -0.506 56.946 57.345 0.178 0.000 1.458 133 W CB 1.002 30.593 29.460 0.219 0.000 1.255 133 W HN 0.654 nan 8.180 nan 0.000 0.671 134 T N 0.860 115.669 114.554 0.426 0.000 2.921 134 T HA 0.599 4.946 4.350 -0.006 0.000 0.297 134 T C -1.181 173.642 174.700 0.205 0.000 1.013 134 T CA -0.581 61.669 62.100 0.250 0.000 0.990 134 T CB 0.739 69.734 68.868 0.212 0.000 1.023 134 T HN 0.479 nan 8.240 nan 0.000 0.447 135 A N 2.822 125.706 122.820 0.107 0.000 2.273 135 A HA 0.740 5.057 4.320 -0.006 0.000 0.320 135 A C 1.210 178.791 177.584 -0.006 0.000 1.358 135 A CA -0.129 51.918 52.037 0.017 0.000 0.910 135 A CB 0.303 19.280 19.000 -0.038 0.000 1.159 135 A HN 1.011 nan 8.150 nan 0.000 0.526 136 A N 2.815 125.628 122.820 -0.013 0.000 1.828 136 A HA 0.099 4.416 4.320 -0.006 0.000 0.215 136 A C 0.897 178.453 177.584 -0.046 0.000 1.203 136 A CA 1.848 53.883 52.037 -0.002 0.000 0.614 136 A CB -0.555 18.464 19.000 0.032 0.000 0.844 136 A HN 0.802 nan 8.150 nan 0.000 0.445 137 D N -2.942 117.386 120.400 -0.120 0.000 2.440 137 D HA 0.438 5.075 4.640 -0.006 0.000 0.258 137 D C 0.678 176.883 176.300 -0.159 0.000 1.092 137 D CA -0.652 53.288 54.000 -0.101 0.000 1.016 137 D CB 0.538 41.315 40.800 -0.038 0.000 1.141 137 D HN 0.107 nan 8.370 nan 0.000 0.552 138 M N 0.109 119.642 119.600 -0.110 0.000 2.149 138 M HA -0.128 4.349 4.480 -0.006 0.000 0.261 138 M C 1.830 177.972 176.300 -0.263 0.000 1.064 138 M CA 1.821 57.034 55.300 -0.145 0.000 1.102 138 M CB -0.258 32.285 32.600 -0.094 0.000 1.369 138 M HN 0.622 nan 8.290 nan 0.000 0.408 139 A N 0.054 122.679 122.820 -0.325 0.000 1.873 139 A HA -0.168 4.148 4.320 -0.006 0.000 0.218 139 A C 2.306 179.566 177.584 -0.541 0.000 1.193 139 A CA 2.149 53.862 52.037 -0.541 0.000 0.629 139 A CB -1.405 17.244 19.000 -0.586 0.000 0.826 139 A HN 0.609 nan 8.150 nan 0.000 0.447 140 A N -1.442 120.968 122.820 -0.683 0.000 1.978 140 A HA -0.229 4.087 4.320 -0.006 0.000 0.220 140 A C 2.075 179.492 177.584 -0.277 0.000 1.170 140 A CA 1.800 53.556 52.037 -0.468 0.000 0.636 140 A CB -0.515 18.189 19.000 -0.495 0.000 0.810 140 A HN 0.533 nan 8.150 nan 0.000 0.448 141 Q N -0.089 119.557 119.800 -0.258 0.000 2.112 141 Q HA -0.195 4.142 4.340 -0.006 0.000 0.206 141 Q C 2.143 178.019 176.000 -0.206 0.000 0.987 141 Q CA 1.724 57.418 55.803 -0.183 0.000 0.858 141 Q CB -0.520 28.126 28.738 -0.153 0.000 0.905 141 Q HN 0.822 nan 8.270 nan 0.000 0.420 142 I N 0.276 120.670 120.570 -0.293 0.000 2.127 142 I HA -0.292 3.875 4.170 -0.006 0.000 0.241 142 I C 2.202 178.163 176.117 -0.260 0.000 1.075 142 I CA 1.621 62.749 61.300 -0.287 0.000 1.334 142 I CB -0.900 36.817 38.000 -0.472 0.000 1.040 142 I HN 0.169 nan 8.210 nan 0.000 0.405 143 T N 0.602 114.941 114.554 -0.358 0.000 2.684 143 T HA -0.248 4.099 4.350 -0.006 0.000 0.267 143 T C 2.003 176.301 174.700 -0.670 0.000 1.036 143 T CA 1.583 63.302 62.100 -0.635 0.000 1.148 143 T CB -0.423 67.974 68.868 -0.784 0.000 0.863 143 T HN 0.333 nan 8.240 nan 0.000 0.436 144 R N 1.131 121.400 120.500 -0.384 0.000 2.096 144 R HA -0.146 4.191 4.340 -0.006 0.000 0.240 144 R C 2.537 178.827 176.300 -0.018 0.000 1.139 144 R CA 1.519 57.530 56.100 -0.149 0.000 0.952 144 R CB -0.147 30.161 30.300 0.014 0.000 0.854 144 R HN 0.389 nan 8.270 nan 0.000 0.436 145 R N 0.535 121.010 120.500 -0.041 0.000 2.088 145 R HA -0.151 4.186 4.340 -0.006 0.000 0.232 145 R C 2.531 178.866 176.300 0.058 0.000 1.136 145 R CA 1.725 57.835 56.100 0.018 0.000 0.926 145 R CB -0.577 29.713 30.300 -0.016 0.000 0.837 145 R HN 0.216 nan 8.270 nan 0.000 0.429 146 K N 0.187 120.600 120.400 0.022 0.000 2.052 146 K HA -0.223 4.094 4.320 -0.006 0.000 0.215 146 K C 1.795 178.573 176.600 0.297 0.000 1.053 146 K CA 1.963 58.326 56.287 0.127 0.000 0.934 146 K CB -0.143 32.426 32.500 0.116 0.000 0.717 146 K HN 0.244 nan 8.250 nan 0.000 0.450 147 W N 1.437 122.676 121.300 -0.102 0.000 2.584 147 W HA 0.007 4.663 4.660 -0.006 0.000 0.264 147 W C 2.065 178.650 176.519 0.110 0.000 1.264 147 W CA 0.316 57.604 57.345 -0.095 0.000 1.306 147 W CB -0.681 28.490 29.460 -0.482 0.000 1.110 147 W HN 0.357 nan 8.180 nan 0.000 0.606 148 E N 0.664 121.072 120.200 0.348 0.000 2.006 148 E HA -0.236 4.110 4.350 -0.006 0.000 0.192 148 E C 1.808 178.524 176.600 0.194 0.000 0.993 148 E CA 1.692 58.272 56.400 0.300 0.000 0.808 148 E CB -0.206 29.625 29.700 0.220 0.000 0.764 148 E HN 0.289 nan 8.360 nan 0.000 0.449 149 Q N -0.030 119.855 119.800 0.141 0.000 2.135 149 Q HA -0.120 4.216 4.340 -0.006 0.000 0.204 149 Q C 2.058 178.106 176.000 0.081 0.000 0.981 149 Q CA 1.474 57.333 55.803 0.093 0.000 0.856 149 Q CB -0.186 28.594 28.738 0.071 0.000 0.902 149 Q HN 0.324 nan 8.270 nan 0.000 0.425 150 A N 0.515 123.391 122.820 0.092 0.000 2.168 150 A HA 0.167 4.483 4.320 -0.006 0.000 0.215 150 A C 1.460 179.070 177.584 0.043 0.000 1.152 150 A CA 0.737 52.803 52.037 0.048 0.000 0.716 150 A CB -0.703 18.309 19.000 0.021 0.000 0.794 150 A HN 0.468 nan 8.150 nan 0.000 0.465 151 G N -1.319 107.539 108.800 0.097 0.000 2.338 151 G HA2 -0.038 3.918 3.960 -0.006 0.000 0.296 151 G HA3 -0.038 3.918 3.960 -0.006 0.000 0.296 151 G C 0.914 175.857 174.900 0.070 0.000 1.040 151 G CA 0.722 45.877 45.100 0.092 0.000 1.004 151 G HN 1.350 nan 8.290 nan 0.000 0.509 152 A N -0.247 122.650 122.820 0.128 0.000 1.933 152 A HA 0.327 4.644 4.320 -0.006 0.000 0.218 152 A C 2.811 180.456 177.584 0.101 0.000 1.175 152 A CA 2.256 54.306 52.037 0.021 0.000 0.628 152 A CB -0.591 18.273 19.000 -0.227 0.000 0.814 152 A HN 1.910 nan 8.150 nan 0.000 0.444 153 A N -0.401 122.561 122.820 0.237 0.000 1.902 153 A HA -0.189 4.127 4.320 -0.006 0.000 0.217 153 A C 1.956 179.442 177.584 -0.163 0.000 1.181 153 A CA 1.663 53.628 52.037 -0.119 0.000 0.623 153 A CB -0.550 18.252 19.000 -0.331 0.000 0.818 153 A HN 0.614 nan 8.150 nan 0.000 0.443 154 E N -0.780 119.372 120.200 -0.080 0.000 2.070 154 E HA -0.243 4.104 4.350 -0.006 0.000 0.197 154 E C 2.372 178.922 176.600 -0.083 0.000 1.004 154 E CA 1.146 57.504 56.400 -0.070 0.000 0.805 154 E CB -0.161 29.519 29.700 -0.034 0.000 0.744 154 E HN 0.462 nan 8.360 nan 0.000 0.451 155 R N 0.443 120.882 120.500 -0.101 0.000 2.096 155 R HA -0.146 4.190 4.340 -0.006 0.000 0.235 155 R C 1.566 177.777 176.300 -0.149 0.000 1.127 155 R CA 1.584 57.623 56.100 -0.103 0.000 0.968 155 R CB -0.022 30.207 30.300 -0.118 0.000 0.861 155 R HN 0.205 nan 8.270 nan 0.000 0.440 156 D N -0.394 119.807 120.400 -0.331 0.000 2.110 156 D HA -0.143 4.493 4.640 -0.006 0.000 0.202 156 D C 1.877 178.089 176.300 -0.146 0.000 0.975 156 D CA 0.679 54.346 54.000 -0.555 0.000 0.839 156 D CB -0.407 39.645 40.800 -1.247 0.000 0.996 156 D HN 0.175 nan 8.370 nan 0.000 0.464 157 R N 1.085 121.491 120.500 -0.157 0.000 2.113 157 R HA -0.192 4.144 4.340 -0.006 0.000 0.244 157 R C 1.968 178.269 176.300 0.002 0.000 1.142 157 R CA 1.878 57.935 56.100 -0.072 0.000 0.953 157 R CB -0.286 29.953 30.300 -0.102 0.000 0.860 157 R HN 0.126 nan 8.270 nan 0.000 0.438 158 A N -0.377 122.452 122.820 0.014 0.000 2.121 158 A HA -0.166 4.150 4.320 -0.006 0.000 0.218 158 A C 1.779 179.439 177.584 0.127 0.000 1.154 158 A CA 1.067 53.134 52.037 0.050 0.000 0.679 158 A CB -0.536 18.488 19.000 0.041 0.000 0.795 158 A HN 0.696 nan 8.150 nan 0.000 0.458 159 Y N 0.194 120.527 120.300 0.056 0.000 2.205 159 Y HA 0.043 4.589 4.550 -0.006 0.000 0.292 159 Y C 1.785 177.786 175.900 0.168 0.000 1.119 159 Y CA 1.298 59.481 58.100 0.139 0.000 1.117 159 Y CB -0.496 38.094 38.460 0.216 0.000 1.037 159 Y HN 0.136 nan 8.280 nan 0.000 0.510 160 L N 0.490 121.702 121.223 -0.018 0.000 2.043 160 L HA -0.254 4.082 4.340 -0.006 0.000 0.212 160 L C 2.213 179.008 176.870 -0.125 0.000 1.075 160 L CA 2.166 56.921 54.840 -0.141 0.000 0.752 160 L CB -0.591 41.526 42.059 0.098 0.000 0.891 160 L HN 0.375 nan 8.230 nan 0.000 0.432 161 E N -0.397 119.773 120.200 -0.050 0.000 2.122 161 E HA -0.011 4.335 4.350 -0.006 0.000 0.190 161 E C 1.828 178.412 176.600 -0.026 0.000 0.977 161 E CA 0.560 56.940 56.400 -0.032 0.000 0.820 161 E CB -0.074 29.616 29.700 -0.017 0.000 0.770 161 E HN 0.518 nan 8.360 nan 0.000 0.462 162 G N 1.551 110.348 108.800 -0.005 0.000 3.107 162 G HA2 -0.182 3.775 3.960 -0.006 0.000 0.155 162 G HA3 -0.182 3.775 3.960 -0.006 0.000 0.155 162 G C 0.773 175.704 174.900 0.052 0.000 1.875 162 G CA 0.065 45.187 45.100 0.038 0.000 1.004 162 G HN 0.032 nan 8.290 nan 0.000 0.480 163 E N -0.900 119.402 120.200 0.171 0.000 2.301 163 E HA -0.184 4.163 4.350 -0.006 0.000 0.202 163 E C 2.118 178.889 176.600 0.285 0.000 1.017 163 E CA 1.017 57.627 56.400 0.352 0.000 0.831 163 E CB -0.556 29.481 29.700 0.562 0.000 0.742 163 E HN 0.313 nan 8.360 nan 0.000 0.491 164 c N -0.378 118.146 118.600 -0.126 0.000 2.508 164 c HA -0.089 4.478 4.570 -0.006 0.000 0.280 164 c C 2.550 176.679 174.090 0.066 0.000 1.262 164 c CA 0.783 57.021 56.329 -0.152 0.000 1.706 164 c CB -0.751 41.426 42.510 -0.555 0.000 2.078 164 c HN 0.329 nan 8.230 nan 0.000 0.480 165 V N 1.199 121.115 119.914 0.003 0.000 2.295 165 V HA -0.192 3.924 4.120 -0.006 0.000 0.246 165 V C 2.664 178.776 176.094 0.029 0.000 1.049 165 V CA 2.312 64.630 62.300 0.029 0.000 1.024 165 V CB -0.994 30.829 31.823 -0.000 0.000 0.648 165 V HN 0.619 nan 8.190 nan 0.000 0.447 166 E N -0.796 119.412 120.200 0.013 0.000 2.085 166 E HA -0.255 4.092 4.350 -0.006 0.000 0.194 166 E C 2.017 178.529 176.600 -0.147 0.000 0.994 166 E CA 1.901 58.257 56.400 -0.075 0.000 0.801 166 E CB -0.151 29.501 29.700 -0.081 0.000 0.743 166 E HN 0.769 nan 8.360 nan 0.000 0.453 167 W N 0.231 121.480 121.300 -0.085 0.000 2.658 167 W HA -0.014 4.643 4.660 -0.006 0.000 0.263 167 W C 2.061 178.428 176.519 -0.254 0.000 1.274 167 W CA -0.181 56.997 57.345 -0.278 0.000 1.343 167 W CB -0.151 29.211 29.460 -0.162 0.000 1.106 167 W HN 0.158 nan 8.180 nan 0.000 0.615 168 L N 2.051 123.420 121.223 0.243 0.000 1.961 168 L HA -0.195 4.141 4.340 -0.006 0.000 0.210 168 L C 2.744 179.681 176.870 0.112 0.000 1.072 168 L CA 2.253 57.261 54.840 0.281 0.000 0.749 168 L CB -1.305 40.877 42.059 0.205 0.000 0.889 168 L HN 0.100 nan 8.230 nan 0.000 0.432 169 R N -0.441 120.069 120.500 0.016 0.000 2.159 169 R HA -0.181 4.155 4.340 -0.006 0.000 0.237 169 R C 2.096 178.340 176.300 -0.094 0.000 1.131 169 R CA 1.602 57.678 56.100 -0.041 0.000 0.982 169 R CB -0.613 29.657 30.300 -0.050 0.000 0.868 169 R HN 0.420 nan 8.270 nan 0.000 0.453 170 R N -0.324 120.082 120.500 -0.157 0.000 2.062 170 R HA -0.032 4.305 4.340 -0.006 0.000 0.226 170 R C 2.011 178.250 176.300 -0.102 0.000 1.125 170 R CA 1.388 57.355 56.100 -0.221 0.000 0.966 170 R CB -0.435 29.594 30.300 -0.451 0.000 0.861 170 R HN 0.212 nan 8.270 nan 0.000 0.433 171 Y N 1.222 121.549 120.300 0.046 0.000 2.256 171 Y HA -0.163 4.383 4.550 -0.006 0.000 0.288 171 Y C 2.108 177.819 175.900 -0.315 0.000 1.155 171 Y CA 0.922 59.052 58.100 0.051 0.000 1.203 171 Y CB -0.397 38.146 38.460 0.138 0.000 0.980 171 Y HN 0.019 nan 8.280 nan 0.000 0.530 172 L N -0.167 120.975 121.223 -0.135 0.000 2.034 172 L HA -0.152 4.185 4.340 -0.006 0.000 0.203 172 L C 2.498 179.239 176.870 -0.215 0.000 1.074 172 L CA 1.297 55.964 54.840 -0.288 0.000 0.748 172 L CB -0.576 41.341 42.059 -0.238 0.000 0.905 172 L HN 0.049 nan 8.230 nan 0.000 0.439 173 K N 0.028 120.347 120.400 -0.135 0.000 2.286 173 K HA -0.222 4.094 4.320 -0.006 0.000 0.203 173 K C 1.399 177.944 176.600 -0.091 0.000 1.045 173 K CA 1.469 57.694 56.287 -0.104 0.000 0.935 173 K CB -0.003 32.441 32.500 -0.094 0.000 0.737 173 K HN 0.249 nan 8.250 nan 0.000 0.460 174 N N -0.698 117.951 118.700 -0.085 0.000 2.220 174 N HA 0.072 4.809 4.740 -0.006 0.000 0.195 174 N C 0.342 175.831 175.510 -0.034 0.000 1.123 174 N CA 0.576 53.605 53.050 -0.036 0.000 0.874 174 N CB 1.378 39.871 38.487 0.010 0.000 0.995 174 N HN 0.337 nan 8.380 nan 0.000 0.498 175 G N 0.354 109.058 108.800 -0.161 0.000 4.658 175 G HA2 -0.016 3.941 3.960 -0.006 0.000 0.279 175 G HA3 -0.016 3.941 3.960 -0.006 0.000 0.279 175 G C 0.793 175.458 174.900 -0.393 0.000 0.997 175 G CA -0.243 44.699 45.100 -0.263 0.000 0.765 175 G HN 0.224 nan 8.290 nan 0.000 0.442 176 N N 1.331 119.875 118.700 -0.261 0.000 2.149 176 N HA -0.053 4.683 4.740 -0.006 0.000 0.188 176 N C 2.153 177.579 175.510 -0.141 0.000 1.019 176 N CA 1.724 54.646 53.050 -0.213 0.000 0.857 176 N CB -0.267 38.141 38.487 -0.132 0.000 0.997 176 N HN 0.237 nan 8.380 nan 0.000 0.426 177 A N 0.678 123.439 122.820 -0.099 0.000 1.841 177 A HA -0.196 4.121 4.320 -0.006 0.000 0.216 177 A C 2.406 179.960 177.584 -0.050 0.000 1.199 177 A CA 2.868 54.876 52.037 -0.048 0.000 0.621 177 A CB -1.746 17.239 19.000 -0.026 0.000 0.835 177 A HN 0.565 nan 8.150 nan 0.000 0.445 178 T N -1.248 113.259 114.554 -0.078 0.000 2.737 178 T HA -0.109 4.238 4.350 -0.006 0.000 0.269 178 T C 1.578 176.223 174.700 -0.091 0.000 1.040 178 T CA 1.335 63.398 62.100 -0.062 0.000 1.142 178 T CB -0.364 68.481 68.868 -0.040 0.000 0.861 178 T HN 0.141 nan 8.240 nan 0.000 0.456 179 L N 0.868 121.961 121.223 -0.217 0.000 2.467 179 L HA 0.316 4.652 4.340 -0.006 0.000 0.193 179 L C 2.420 179.307 176.870 0.028 0.000 1.324 179 L CA 0.696 55.440 54.840 -0.160 0.000 2.976 179 L CB -1.230 40.588 42.059 -0.402 0.000 2.863 179 L HN 0.255 nan 8.230 nan 0.000 1.094 180 L N 0.482 121.704 121.223 -0.002 0.000 2.612 180 L HA -0.361 3.976 4.340 -0.006 0.000 0.220 180 L C 1.372 178.341 176.870 0.165 0.000 1.146 180 L CA 1.497 56.396 54.840 0.098 0.000 0.831 180 L CB -1.295 40.797 42.059 0.055 0.000 0.974 180 L HN 0.708 nan 8.230 nan 0.000 0.432 181 A N 0.632 123.544 122.820 0.154 0.000 2.134 181 A HA -0.068 4.248 4.320 -0.006 0.000 0.327 181 A C 0.622 178.380 177.584 0.290 0.000 1.194 181 A CA 1.313 53.461 52.037 0.185 0.000 1.405 181 A CB -1.067 18.025 19.000 0.154 0.000 0.704 181 A HN 0.422 nan 8.150 nan 0.000 0.342 182 T N 2.495 117.170 114.554 0.202 0.000 2.884 182 T HA 0.399 4.745 4.350 -0.006 0.000 0.298 182 T C -0.177 174.672 174.700 0.247 0.000 0.998 182 T CA 0.271 62.493 62.100 0.203 0.000 1.124 182 T CB 0.730 69.653 68.868 0.091 0.000 0.931 182 T HN 0.636 nan 8.240 nan 0.000 0.531 183 D N 3.150 123.758 120.400 0.347 0.000 2.780 183 D HA 0.432 5.069 4.640 -0.006 0.000 0.242 183 D C -2.422 174.081 176.300 0.340 0.000 1.135 183 D CA -1.379 52.806 54.000 0.308 0.000 0.859 183 D CB 2.220 43.200 40.800 0.301 0.000 1.530 183 D HN 0.234 nan 8.370 nan 0.000 0.493 184 P HA 0.367 nan 4.420 nan 0.000 0.285 184 P C -2.849 174.515 177.300 0.106 0.000 1.269 184 P CA -1.878 61.332 63.100 0.183 0.000 0.844 184 P CB 1.273 33.062 31.700 0.149 0.000 1.094 185 P HA 0.223 nan 4.420 nan 0.000 0.277 185 P C -0.331 177.018 177.300 0.080 0.000 1.240 185 P CA -0.126 63.018 63.100 0.072 0.000 0.798 185 P CB 0.214 31.791 31.700 -0.206 0.000 0.979 186 K N 0.810 121.287 120.400 0.129 0.000 2.724 186 K HA 0.593 4.909 4.320 -0.006 0.000 0.198 186 K C 0.565 177.234 176.600 0.116 0.000 1.099 186 K CA -0.483 55.870 56.287 0.110 0.000 1.025 186 K CB -0.150 32.419 32.500 0.116 0.000 1.509 186 K HN 0.732 nan 8.250 nan 0.000 0.564 187 A N 1.666 124.525 122.820 0.064 0.000 2.433 187 A HA 0.620 4.937 4.320 -0.006 0.000 0.250 187 A C 0.373 178.004 177.584 0.079 0.000 1.113 187 A CA 1.041 53.086 52.037 0.014 0.000 0.794 187 A CB -0.216 18.768 19.000 -0.027 0.000 1.067 187 A HN 1.935 nan 8.150 nan 0.000 0.510 188 H N -4.458 114.660 119.070 0.081 0.000 2.877 188 H HA 0.371 4.923 4.556 -0.006 0.000 0.273 188 H C -1.593 173.807 175.328 0.120 0.000 1.195 188 H CA -0.556 55.531 56.048 0.065 0.000 1.726 188 H CB -0.868 28.917 29.762 0.039 0.000 2.015 188 H HN 0.516 nan 8.280 nan 0.000 0.493 189 V N 2.387 122.468 119.914 0.278 0.000 2.863 189 V HA 0.720 4.837 4.120 -0.006 0.000 0.307 189 V C 0.533 176.809 176.094 0.304 0.000 1.061 189 V CA 0.134 62.605 62.300 0.284 0.000 1.024 189 V CB 1.570 33.566 31.823 0.289 0.000 1.049 189 V HN 1.089 nan 8.190 nan 0.000 0.471 190 T N -0.438 114.246 114.554 0.217 0.000 2.924 190 T HA 0.481 4.827 4.350 -0.006 0.000 0.291 190 T C -0.787 173.893 174.700 -0.033 0.000 1.045 190 T CA -0.523 61.617 62.100 0.067 0.000 1.015 190 T CB 1.756 70.602 68.868 -0.036 0.000 1.103 190 T HN 0.804 nan 8.240 nan 0.000 0.496 191 H N 1.539 120.504 119.070 -0.174 0.000 2.953 191 H HA 0.220 4.771 4.556 -0.008 0.000 0.290 191 H C -0.963 174.289 175.328 -0.128 0.000 1.113 191 H CA -0.487 55.472 56.048 -0.148 0.000 1.454 191 H CB 0.293 30.028 29.762 -0.046 0.000 1.525 191 H HN 0.622 nan 8.280 nan 0.000 0.505 192 H N 4.000 122.899 119.070 -0.285 0.000 2.864 192 H HA 0.116 4.669 4.556 -0.005 0.000 0.281 192 H C 1.061 176.189 175.328 -0.332 0.000 1.093 192 H CA -0.068 55.856 56.048 -0.207 0.000 1.453 192 H CB 0.269 29.936 29.762 -0.160 0.000 1.462 192 H HN 0.668 nan 8.280 nan 0.000 0.480 193 R N 4.497 124.996 120.500 -0.002 0.000 4.496 193 R HA 0.128 4.464 4.340 -0.006 0.000 0.211 193 R C 0.567 176.875 176.300 0.013 0.000 1.738 193 R CA -0.625 55.493 56.100 0.030 0.000 1.528 193 R CB -0.826 nan 30.300 nan 0.000 1.414 193 R HN 0.397 nan 8.270 nan 0.000 0.812 194 R N 1.475 121.958 120.500 -0.029 0.000 2.801 194 R HA 0.226 4.562 4.340 -0.006 0.000 0.273 194 R C -1.453 174.836 176.300 -0.019 0.000 1.080 194 R CA -1.852 54.230 56.100 -0.029 0.000 1.197 194 R CB 0.106 30.377 30.300 -0.049 0.000 1.109 194 R HN 0.403 nan 8.270 nan 0.000 0.535 195 P HA -0.045 nan 4.420 nan 0.000 0.262 195 P C 0.034 177.326 177.300 -0.015 0.000 1.339 195 P CA 0.807 63.901 63.100 -0.011 0.000 0.706 195 P CB -0.274 31.420 31.700 -0.011 0.000 1.424 196 E N -1.250 118.942 120.200 -0.014 0.000 2.360 196 E HA -0.223 4.123 4.350 -0.006 0.000 0.236 196 E C 1.167 177.759 176.600 -0.014 0.000 1.312 196 E CA 2.185 58.576 56.400 -0.014 0.000 0.714 196 E CB -2.719 nan 29.700 nan 0.000 1.202 196 E HN 0.912 nan 8.360 nan 0.000 0.386 197 G N -1.098 107.698 108.800 -0.007 0.000 2.219 197 G HA2 -0.247 3.710 3.960 -0.006 0.000 0.271 197 G HA3 -0.247 3.710 3.960 -0.006 0.000 0.271 197 G C 0.109 175.003 174.900 -0.010 0.000 0.991 197 G CA 0.806 45.904 45.100 -0.003 0.000 0.685 197 G HN 0.960 nan 8.290 nan 0.000 0.531 198 D N -0.948 119.436 120.400 -0.027 0.000 2.629 198 D HA 0.672 5.309 4.640 -0.006 0.000 0.250 198 D C 0.309 176.561 176.300 -0.080 0.000 1.126 198 D CA 0.614 54.584 54.000 -0.050 0.000 0.852 198 D CB 1.568 42.333 40.800 -0.059 0.000 1.335 198 D HN 0.743 nan 8.370 nan 0.000 0.518 199 V N 0.791 120.642 119.914 -0.106 0.000 2.630 199 V HA 0.797 4.913 4.120 -0.006 0.000 0.305 199 V C 0.231 176.152 176.094 -0.288 0.000 1.046 199 V CA -0.440 61.734 62.300 -0.209 0.000 0.934 199 V CB 2.185 nan 31.823 nan 0.000 1.003 199 V HN 0.416 nan 8.190 nan 0.000 0.451 200 T N 4.994 119.343 114.554 -0.341 0.000 2.792 200 T HA 0.673 5.019 4.350 -0.006 0.000 0.280 200 T C -0.885 173.603 174.700 -0.353 0.000 0.990 200 T CA -0.290 61.613 62.100 -0.328 0.000 0.960 200 T CB 0.481 69.214 68.868 -0.225 0.000 0.939 200 T HN 0.554 nan 8.240 nan 0.000 0.439 201 L N 4.676 125.682 121.223 -0.362 0.000 2.305 201 L HA 0.590 4.926 4.340 -0.006 0.000 0.281 201 L C 0.587 177.400 176.870 -0.095 0.000 1.085 201 L CA 0.001 54.727 54.840 -0.190 0.000 0.813 201 L CB 0.860 42.815 42.059 -0.174 0.000 1.157 201 L HN 0.493 nan 8.230 nan 0.000 0.436 202 R N 2.167 122.710 120.500 0.072 0.000 2.439 202 R HA 0.487 4.824 4.340 -0.006 0.000 0.310 202 R C -1.404 175.079 176.300 0.306 0.000 0.955 202 R CA -0.449 55.709 56.100 0.097 0.000 0.853 202 R CB 1.287 31.410 30.300 -0.296 0.000 1.171 202 R HN 0.750 nan 8.270 nan 0.000 0.449 203 c N 6.805 125.662 118.600 0.429 0.000 2.223 203 c HA 0.512 5.079 4.570 -0.006 0.000 0.324 203 c C -0.563 173.620 174.090 0.156 0.000 1.196 203 c CA -0.737 55.677 56.329 0.142 0.000 1.628 203 c CB -0.842 41.452 42.510 -0.360 0.000 2.229 203 c HN 0.886 nan 8.230 nan 0.000 0.486 204 W N 3.835 125.100 121.300 -0.058 0.000 2.332 204 W HA 0.609 5.265 4.660 -0.007 0.000 0.351 204 W C 0.145 176.627 176.519 -0.061 0.000 1.195 204 W CA -0.212 57.132 57.345 -0.002 0.000 1.334 204 W CB 1.219 30.565 29.460 -0.190 0.000 1.206 204 W HN 0.847 nan 8.180 nan 0.000 0.637 205 A N 2.737 125.795 122.820 0.397 0.000 2.476 205 A HA 0.691 5.008 4.320 -0.006 0.000 0.280 205 A C -1.313 176.610 177.584 0.565 0.000 1.081 205 A CA -0.570 51.636 52.037 0.281 0.000 0.753 205 A CB 0.256 19.303 19.000 0.078 0.000 1.248 205 A HN 0.590 nan 8.150 nan 0.000 0.424 206 L N 0.943 122.416 121.223 0.417 0.000 2.211 206 L HA 0.824 5.161 4.340 -0.006 0.000 0.259 206 L C 1.460 178.529 176.870 0.332 0.000 1.031 206 L CA -0.675 54.380 54.840 0.359 0.000 0.877 206 L CB 0.793 42.963 42.059 0.185 0.000 1.457 206 L HN 1.202 nan 8.230 nan 0.000 0.466 207 G N 0.744 109.628 108.800 0.140 0.000 2.402 207 G HA2 -0.303 3.653 3.960 -0.006 0.000 0.300 207 G HA3 -0.303 3.653 3.960 -0.006 0.000 0.300 207 G C -0.209 174.816 174.900 0.208 0.000 0.987 207 G CA 0.991 46.159 45.100 0.114 0.000 0.881 207 G HN 0.497 nan 8.290 nan 0.000 0.512 208 F N -2.351 117.678 119.950 0.131 0.000 2.411 208 F HA 0.891 5.416 4.527 -0.003 0.000 0.324 208 F C -0.212 175.820 175.800 0.386 0.000 1.086 208 F CA -2.739 55.310 58.000 0.081 0.000 1.028 208 F CB 1.141 39.951 39.000 -0.318 0.000 1.284 208 F HN 0.169 nan 8.300 nan 0.000 0.501 209 Y N 1.171 121.732 120.300 0.436 0.000 2.380 209 Y HA 0.313 4.859 4.550 -0.006 0.000 0.320 209 Y C -2.988 173.210 175.900 0.498 0.000 1.272 209 Y CA -2.734 55.630 58.100 0.439 0.000 1.165 209 Y CB 1.449 40.127 38.460 0.364 0.000 1.319 209 Y HN 0.546 nan 8.280 nan 0.000 0.443 210 P HA 0.155 nan 4.420 nan 0.000 0.271 210 P C 0.047 177.375 177.300 0.047 0.000 1.244 210 P CA 0.897 63.761 63.100 -0.394 0.000 0.793 210 P CB 0.909 32.395 31.700 -0.356 0.000 0.984 211 A N 0.287 122.890 122.820 -0.361 0.000 1.858 211 A HA -0.144 4.173 4.320 -0.006 0.000 0.216 211 A C 1.187 178.697 177.584 -0.124 0.000 1.190 211 A CA 0.971 52.506 52.037 -0.837 0.000 0.617 211 A CB -1.266 17.011 19.000 -1.204 0.000 0.827 211 A HN 0.660 nan 8.150 nan 0.000 0.443 212 E N 0.337 120.478 120.200 -0.098 0.000 2.900 212 E HA 0.096 4.443 4.350 -0.006 0.000 0.259 212 E C -0.535 176.100 176.600 0.058 0.000 0.918 212 E CA 0.690 57.075 56.400 -0.026 0.000 0.960 212 E CB -0.037 29.633 29.700 -0.051 0.000 0.908 212 E HN 0.499 nan 8.360 nan 0.000 0.511 213 I N 2.149 122.734 120.570 0.025 0.000 3.421 213 I HA 0.345 4.511 4.170 -0.006 0.000 0.319 213 I C -1.400 174.687 176.117 -0.051 0.000 1.258 213 I CA -0.443 60.848 61.300 -0.015 0.000 0.913 213 I CB 2.486 40.355 38.000 -0.219 0.000 1.328 213 I HN 0.428 nan 8.210 nan 0.000 0.480 214 T N 3.177 117.680 114.554 -0.084 0.000 3.105 214 T HA 0.566 4.913 4.350 -0.006 0.000 0.321 214 T C -1.422 173.226 174.700 -0.085 0.000 1.135 214 T CA -0.396 61.666 62.100 -0.064 0.000 1.053 214 T CB 1.797 70.638 68.868 -0.045 0.000 1.133 214 T HN 0.506 nan 8.240 nan 0.000 0.463 215 L N 2.823 124.005 121.223 -0.069 0.000 2.445 215 L HA 0.851 5.187 4.340 -0.006 0.000 0.262 215 L C -0.489 176.349 176.870 -0.054 0.000 0.974 215 L CA -0.281 54.510 54.840 -0.083 0.000 0.822 215 L CB 2.271 44.275 42.059 -0.091 0.000 1.339 215 L HN 1.015 nan 8.230 nan 0.000 0.409 216 T N -1.492 113.013 114.554 -0.083 0.000 2.645 216 T HA 0.600 4.947 4.350 -0.006 0.000 0.300 216 T C -1.657 172.985 174.700 -0.097 0.000 1.210 216 T CA -0.757 61.331 62.100 -0.020 0.000 1.034 216 T CB 1.198 70.061 68.868 -0.008 0.000 1.537 216 T HN 0.534 nan 8.240 nan 0.000 0.492 217 W N 0.077 121.450 121.300 0.122 0.000 3.127 217 W HA 0.659 5.309 4.660 -0.017 0.000 0.330 217 W C -0.937 175.658 176.519 0.128 0.000 1.187 217 W CA -0.594 56.860 57.345 0.183 0.000 1.198 217 W CB 2.332 31.903 29.460 0.184 0.000 1.408 217 W HN 0.687 nan 8.180 nan 0.000 0.529 218 Q N 2.828 122.896 119.800 0.447 0.000 2.294 218 Q HA 0.298 4.635 4.340 -0.006 0.000 0.264 218 Q C -1.237 174.868 176.000 0.175 0.000 0.992 218 Q CA -1.135 54.804 55.803 0.228 0.000 0.747 218 Q CB 2.374 31.207 28.738 0.157 0.000 1.262 218 Q HN 0.445 nan 8.270 nan 0.000 0.452 219 L N 4.294 125.513 121.223 -0.007 0.000 2.334 219 L HA 0.245 4.581 4.340 -0.006 0.000 0.286 219 L C 0.170 176.942 176.870 -0.163 0.000 1.108 219 L CA 0.651 55.321 54.840 -0.284 0.000 0.875 219 L CB -0.349 41.316 42.059 -0.657 0.000 1.246 219 L HN 0.774 nan 8.230 nan 0.000 0.439 220 N N 3.661 122.317 118.700 -0.075 0.000 2.714 220 N HA -0.205 4.532 4.740 -0.006 0.000 0.250 220 N C 0.846 176.349 175.510 -0.012 0.000 1.117 220 N CA 1.724 54.753 53.050 -0.035 0.000 0.719 220 N CB -1.102 37.346 38.487 -0.065 0.000 1.081 220 N HN 1.234 nan 8.380 nan 0.000 0.557 221 G N -2.037 106.768 108.800 0.010 0.000 2.259 221 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.217 221 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.217 221 G C -0.236 174.658 174.900 -0.009 0.000 1.001 221 G CA 0.136 45.243 45.100 0.012 0.000 0.627 221 G HN 0.498 nan 8.290 nan 0.000 0.501 222 E N 1.440 121.624 120.200 -0.026 0.000 2.324 222 E HA 0.526 4.872 4.350 -0.006 0.000 0.271 222 E C 0.273 176.865 176.600 -0.013 0.000 1.028 222 E CA -0.199 56.184 56.400 -0.028 0.000 0.890 222 E CB 1.070 30.740 29.700 -0.049 0.000 1.004 222 E HN 0.415 nan 8.360 nan 0.000 0.431 223 E N 2.131 122.326 120.200 -0.009 0.000 2.354 223 E HA 0.505 4.852 4.350 -0.006 0.000 0.269 223 E C -1.277 175.341 176.600 0.030 0.000 1.036 223 E CA -0.226 56.176 56.400 0.004 0.000 0.876 223 E CB 0.559 30.251 29.700 -0.013 0.000 1.009 223 E HN 0.371 nan 8.360 nan 0.000 0.416 224 L N 2.750 124.015 121.223 0.070 0.000 2.408 224 L HA 0.701 5.037 4.340 -0.006 0.000 0.268 224 L C 0.630 177.558 176.870 0.096 0.000 0.986 224 L CA 0.027 54.918 54.840 0.085 0.000 0.820 224 L CB 1.273 nan 42.059 nan 0.000 1.303 224 L HN 0.882 nan 8.230 nan 0.000 0.411 225 T N -1.801 112.795 114.554 0.070 0.000 3.361 225 T HA 0.097 4.443 4.350 -0.006 0.000 0.241 225 T C 0.782 175.514 174.700 0.054 0.000 0.998 225 T CA 0.443 62.581 62.100 0.064 0.000 1.215 225 T CB -0.192 68.703 68.868 0.044 0.000 1.196 225 T HN 0.578 nan 8.240 nan 0.000 0.376 226 Q N 3.055 122.878 119.800 0.039 0.000 2.912 226 Q HA 0.205 4.542 4.340 -0.006 0.000 0.231 226 Q C 0.721 176.740 176.000 0.031 0.000 1.304 226 Q CA 0.401 56.222 55.803 0.031 0.000 0.894 226 Q CB -0.720 28.032 28.738 0.023 0.000 1.757 226 Q HN 0.875 nan 8.270 nan 0.000 0.521 227 E N -1.898 118.322 120.200 0.033 0.000 1.338 227 E HA -0.041 4.306 4.350 -0.006 0.000 0.206 227 E C 0.056 176.663 176.600 0.011 0.000 0.983 227 E CA -0.128 56.284 56.400 0.020 0.000 1.002 227 E CB -0.577 29.142 29.700 0.032 0.000 4.624 227 E HN 0.408 nan 8.360 nan 0.000 0.692 228 M N 1.671 121.299 119.600 0.047 0.000 2.202 228 M HA 0.261 4.738 4.480 -0.006 0.000 0.316 228 M C -0.560 175.796 176.300 0.093 0.000 1.138 228 M CA 0.541 55.891 55.300 0.084 0.000 1.151 228 M CB 1.083 33.782 32.600 0.164 0.000 1.422 228 M HN 0.174 nan 8.290 nan 0.000 0.471 229 E N 3.514 123.808 120.200 0.158 0.000 2.287 229 E HA 0.467 4.814 4.350 -0.006 0.000 0.274 229 E C -2.005 174.675 176.600 0.133 0.000 0.896 229 E CA -0.622 55.866 56.400 0.147 0.000 0.788 229 E CB 1.374 31.199 29.700 0.208 0.000 1.244 229 E HN 0.695 nan 8.360 nan 0.000 0.408 230 L N 2.892 124.055 121.223 -0.100 0.000 2.438 230 L HA 0.724 5.061 4.340 -0.006 0.000 0.270 230 L C -0.502 176.042 176.870 -0.543 0.000 0.972 230 L CA -1.152 53.476 54.840 -0.354 0.000 0.831 230 L CB 1.465 43.437 42.059 -0.146 0.000 1.273 230 L HN 0.324 nan 8.230 nan 0.000 0.405 231 V N -0.354 118.945 119.914 -1.026 0.000 2.686 231 V HA 0.360 4.476 4.120 -0.006 0.000 0.295 231 V C 0.630 176.460 176.094 -0.440 0.000 1.055 231 V CA -0.475 61.374 62.300 -0.752 0.000 1.050 231 V CB 0.738 31.967 31.823 -0.990 0.000 0.984 231 V HN 0.867 nan 8.190 nan 0.000 0.482 232 E N 2.142 122.189 120.200 -0.255 0.000 2.459 232 E HA 0.010 4.357 4.350 -0.006 0.000 0.264 232 E C 0.415 176.950 176.600 -0.108 0.000 1.055 232 E CA 0.392 56.706 56.400 -0.143 0.000 0.957 232 E CB 0.334 29.980 29.700 -0.089 0.000 0.952 232 E HN 0.861 nan 8.360 nan 0.000 0.448 233 T N 4.113 118.648 114.554 -0.031 0.000 2.891 233 T HA -0.007 4.340 4.350 -0.006 0.000 0.258 233 T C 0.722 175.486 174.700 0.107 0.000 0.942 233 T CA 0.129 62.263 62.100 0.057 0.000 1.200 233 T CB -0.458 68.453 68.868 0.072 0.000 0.922 233 T HN 0.246 nan 8.240 nan 0.000 0.585 234 R N 4.206 124.753 120.500 0.078 0.000 2.441 234 R HA 0.314 4.650 4.340 -0.006 0.000 0.284 234 R C -2.902 173.462 176.300 0.106 0.000 1.070 234 R CA -1.954 54.195 56.100 0.082 0.000 1.047 234 R CB 0.303 30.633 30.300 0.050 0.000 1.016 234 R HN 0.203 nan 8.270 nan 0.000 0.477 235 P HA 0.101 nan 4.420 nan 0.000 0.280 235 P C -0.367 176.774 177.300 -0.265 0.000 1.244 235 P CA -0.235 62.676 63.100 -0.315 0.000 0.784 235 P CB 1.545 33.051 31.700 -0.323 0.000 0.913 236 A N 2.547 125.145 122.820 -0.369 0.000 2.251 236 A HA 0.377 4.694 4.320 -0.006 0.000 0.209 236 A C 1.674 179.134 177.584 -0.206 0.000 1.187 236 A CA 0.938 52.848 52.037 -0.212 0.000 0.823 236 A CB -1.207 17.682 19.000 -0.186 0.000 0.846 236 A HN 0.703 nan 8.150 nan 0.000 0.486 237 G N 1.075 109.713 108.800 -0.270 0.000 3.548 237 G HA2 -0.433 3.523 3.960 -0.006 0.000 0.224 237 G HA3 -0.433 3.523 3.960 -0.006 0.000 0.224 237 G C 0.350 175.126 174.900 -0.206 0.000 1.351 237 G CA 0.568 45.547 45.100 -0.202 0.000 0.905 237 G HN 0.844 nan 8.290 nan 0.000 0.561 238 D N 1.540 121.831 120.400 -0.182 0.000 2.941 238 D HA 0.429 5.066 4.640 -0.006 0.000 0.236 238 D C 1.663 177.846 176.300 -0.196 0.000 1.147 238 D CA 0.939 54.849 54.000 -0.150 0.000 0.975 238 D CB -0.476 40.265 40.800 -0.099 0.000 1.162 238 D HN 1.627 nan 8.370 nan 0.000 0.444 239 G N 0.180 108.812 108.800 -0.281 0.000 2.322 239 G HA2 -0.366 3.590 3.960 -0.006 0.000 0.264 239 G HA3 -0.366 3.590 3.960 -0.006 0.000 0.264 239 G C 0.744 175.369 174.900 -0.458 0.000 0.992 239 G CA 0.983 45.850 45.100 -0.388 0.000 0.624 239 G HN 0.669 nan 8.290 nan 0.000 0.543 240 T N -1.361 112.988 114.554 -0.342 0.000 2.849 240 T HA 0.770 5.116 4.350 -0.006 0.000 0.276 240 T C -0.154 174.240 174.700 -0.510 0.000 0.971 240 T CA -0.411 61.568 62.100 -0.203 0.000 0.949 240 T CB 1.949 70.760 68.868 -0.095 0.000 1.093 240 T HN 0.344 nan 8.240 nan 0.000 0.545 241 F N -0.819 118.906 119.950 -0.375 0.000 2.692 241 F HA 0.570 5.094 4.527 -0.005 0.000 0.320 241 F C 0.272 175.677 175.800 -0.658 0.000 1.123 241 F CA -1.002 56.660 58.000 -0.562 0.000 0.961 241 F CB 2.269 40.759 39.000 -0.851 0.000 1.383 241 F HN 0.541 nan 8.300 nan 0.000 0.483 242 Q N 0.468 120.153 119.800 -0.191 0.000 2.892 242 Q HA 0.742 5.079 4.340 -0.006 0.000 0.307 242 Q C -1.417 174.729 176.000 0.243 0.000 1.039 242 Q CA -1.296 54.582 55.803 0.125 0.000 0.792 242 Q CB 3.724 32.660 28.738 0.329 0.000 1.504 242 Q HN 0.560 nan 8.270 nan 0.000 0.487 243 K N -0.140 120.494 120.400 0.391 0.000 3.663 243 K HA 0.237 4.554 4.320 -0.006 0.000 0.413 243 K C -2.252 174.432 176.600 0.141 0.000 1.089 243 K CA -0.511 55.870 56.287 0.156 0.000 0.860 243 K CB 0.927 33.606 32.500 0.297 0.000 1.492 243 K HN 0.791 nan 8.250 nan 0.000 0.517 244 W N 0.018 121.226 121.300 -0.152 0.000 3.189 244 W HA 0.677 5.332 4.660 -0.009 0.000 0.314 244 W C -2.357 174.084 176.519 -0.130 0.000 1.204 244 W CA -0.467 56.728 57.345 -0.251 0.000 1.171 244 W CB 0.511 29.529 29.460 -0.737 0.000 1.394 244 W HN 0.835 nan 8.180 nan 0.000 0.568 245 A N 1.802 124.972 122.820 0.583 0.000 2.414 245 A HA 0.825 5.142 4.320 -0.006 0.000 0.306 245 A C -1.153 177.016 177.584 0.974 0.000 1.054 245 A CA -0.602 51.834 52.037 0.665 0.000 0.724 245 A CB 1.966 21.213 19.000 0.412 0.000 1.267 245 A HN 0.558 nan 8.150 nan 0.000 0.418 246 S N -0.237 115.893 115.700 0.716 0.000 2.568 246 S HA 0.764 5.230 4.470 -0.006 0.000 0.293 246 S C -1.134 173.366 174.600 -0.167 0.000 1.089 246 S CA -0.623 57.713 58.200 0.227 0.000 0.945 246 S CB 1.839 65.059 63.200 0.033 0.000 1.077 246 S HN 1.462 nan 8.310 nan 0.000 0.485 247 V N 2.912 122.463 119.914 -0.605 0.000 2.668 247 V HA 0.598 4.715 4.120 -0.006 0.000 0.304 247 V C -0.715 175.036 176.094 -0.571 0.000 1.071 247 V CA -0.773 61.143 62.300 -0.640 0.000 0.894 247 V CB 1.765 32.996 31.823 -0.987 0.000 1.008 247 V HN 0.839 nan 8.190 nan 0.000 0.425 248 V N 6.020 125.710 119.914 -0.373 0.000 2.686 248 V HA 0.849 4.965 4.120 -0.006 0.000 0.295 248 V C -0.057 175.781 176.094 -0.427 0.000 1.055 248 V CA 0.309 62.418 62.300 -0.317 0.000 1.050 248 V CB 1.116 32.834 31.823 -0.176 0.000 0.984 248 V HN 1.613 nan 8.190 nan 0.000 0.482 249 V N 1.216 120.893 119.914 -0.396 0.000 2.971 249 V HA 0.751 4.868 4.120 -0.006 0.000 0.309 249 V C -3.027 172.977 176.094 -0.150 0.000 1.130 249 V CA -2.592 59.472 62.300 -0.394 0.000 0.964 249 V CB 1.939 33.386 31.823 -0.627 0.000 1.029 249 V HN 0.768 nan 8.190 nan 0.000 0.427 250 P HA 0.220 nan 4.420 nan 0.000 0.271 250 P C -0.293 177.016 177.300 0.015 0.000 1.226 250 P CA -0.216 62.883 63.100 -0.002 0.000 0.765 250 P CB 0.480 32.200 31.700 0.034 0.000 0.835 251 L N 4.285 125.518 121.223 0.016 0.000 2.827 251 L HA 0.188 4.525 4.340 -0.006 0.000 0.280 251 L C 1.158 178.057 176.870 0.049 0.000 1.122 251 L CA 1.433 56.302 54.840 0.048 0.000 1.044 251 L CB -1.700 40.386 42.059 0.045 0.000 1.402 251 L HN 0.760 nan 8.230 nan 0.000 0.467 252 G N 1.473 110.309 108.800 0.060 0.000 2.507 252 G HA2 -0.050 3.907 3.960 -0.006 0.000 0.205 252 G HA3 -0.050 3.907 3.960 -0.006 0.000 0.205 252 G C 0.477 175.416 174.900 0.065 0.000 0.996 252 G CA 0.303 45.433 45.100 0.050 0.000 0.776 252 G HN 0.870 nan 8.290 nan 0.000 0.532 253 K N -0.529 119.927 120.400 0.094 0.000 2.367 253 K HA 0.501 4.818 4.320 -0.006 0.000 0.198 253 K C 1.878 178.581 176.600 0.172 0.000 1.132 253 K CA 1.604 57.976 56.287 0.142 0.000 0.941 253 K CB -0.539 32.097 32.500 0.226 0.000 1.052 253 K HN 0.268 nan 8.250 nan 0.000 0.507 254 Q N 0.893 120.782 119.800 0.149 0.000 2.581 254 Q HA -0.364 3.973 4.340 -0.006 0.000 0.234 254 Q C 1.934 178.050 176.000 0.194 0.000 1.160 254 Q CA 3.093 58.984 55.803 0.147 0.000 1.019 254 Q CB -1.001 27.783 28.738 0.077 0.000 0.978 254 Q HN 0.739 nan 8.270 nan 0.000 0.558 255 Q N -0.635 119.246 119.800 0.136 0.000 2.443 255 Q HA -0.082 4.254 4.340 -0.006 0.000 0.213 255 Q C 2.073 178.158 176.000 0.142 0.000 0.982 255 Q CA 1.878 57.754 55.803 0.122 0.000 0.894 255 Q CB -0.463 28.319 28.738 0.073 0.000 0.947 255 Q HN 0.679 nan 8.270 nan 0.000 0.480 256 K N 0.353 120.860 120.400 0.178 0.000 2.305 256 K HA 0.012 4.329 4.320 -0.006 0.000 0.199 256 K C 0.260 176.894 176.600 0.055 0.000 1.047 256 K CA 0.720 57.060 56.287 0.089 0.000 0.976 256 K CB -0.114 nan 32.500 nan 0.000 0.765 256 K HN 0.191 nan 8.250 nan 0.000 0.474 257 Y N 0.786 121.156 120.300 0.116 0.000 2.360 257 Y HA 0.486 5.050 4.550 0.023 0.000 0.337 257 Y C 0.573 176.682 175.900 0.348 0.000 1.039 257 Y CA -1.011 57.207 58.100 0.196 0.000 1.109 257 Y CB 2.182 40.686 38.460 0.075 0.000 1.201 257 Y HN 0.118 nan 8.280 nan 0.000 0.458 258 T N -1.013 113.893 114.554 0.586 0.000 2.916 258 T HA 0.452 4.798 4.350 -0.006 0.000 0.298 258 T C -0.857 174.047 174.700 0.341 0.000 1.031 258 T CA -0.851 61.502 62.100 0.421 0.000 0.993 258 T CB 0.979 69.975 68.868 0.213 0.000 1.045 258 T HN 0.829 nan 8.240 nan 0.000 0.454 259 c N 3.302 121.805 118.600 -0.162 0.000 2.405 259 c HA 0.744 5.311 4.570 -0.006 0.000 0.365 259 c C -0.571 173.312 174.090 -0.345 0.000 1.233 259 c CA -0.088 55.870 56.329 -0.618 0.000 2.230 259 c CB -0.827 40.905 42.510 -1.297 0.000 2.443 259 c HN 1.025 nan 8.230 nan 0.000 0.556 260 H N 1.901 120.790 119.070 -0.302 0.000 2.538 260 H HA 0.664 5.212 4.556 -0.013 0.000 0.353 260 H C -0.681 174.538 175.328 -0.182 0.000 1.109 260 H CA -0.376 55.569 56.048 -0.172 0.000 1.192 260 H CB 1.753 31.455 29.762 -0.099 0.000 1.555 260 H HN 0.494 nan 8.280 nan 0.000 0.518 261 V N 3.348 123.224 119.914 -0.063 0.000 2.419 261 V HA 0.249 4.366 4.120 -0.006 0.000 0.287 261 V C -0.544 175.511 176.094 -0.065 0.000 1.017 261 V CA -0.772 61.468 62.300 -0.100 0.000 0.844 261 V CB 1.315 33.054 31.823 -0.139 0.000 1.011 261 V HN 0.773 nan 8.190 nan 0.000 0.429 262 E N 3.603 123.769 120.200 -0.056 0.000 2.158 262 E HA 0.716 5.063 4.350 -0.006 0.000 0.271 262 E C -1.148 175.448 176.600 -0.007 0.000 0.911 262 E CA -0.736 55.647 56.400 -0.027 0.000 0.767 262 E CB 2.642 32.329 29.700 -0.022 0.000 1.120 262 E HN 0.793 nan 8.360 nan 0.000 0.405 263 H N 0.763 119.758 119.070 -0.124 0.000 3.068 263 H HA 0.112 4.664 4.556 -0.007 0.000 0.342 263 H C 0.222 175.499 175.328 -0.085 0.000 1.284 263 H CA -0.369 55.597 56.048 -0.135 0.000 1.181 263 H CB 1.290 30.932 29.762 -0.200 0.000 1.898 263 H HN 0.477 nan 8.280 nan 0.000 0.540 264 E N 2.287 122.056 120.200 -0.718 0.000 2.065 264 E HA -0.205 4.141 4.350 -0.006 0.000 0.201 264 E C 1.855 178.317 176.600 -0.231 0.000 1.016 264 E CA 1.621 57.755 56.400 -0.444 0.000 0.818 264 E CB -0.304 29.107 29.700 -0.483 0.000 0.749 264 E HN 0.804 nan 8.360 nan 0.000 0.453 265 G N 1.223 109.931 108.800 -0.153 0.000 2.485 265 G HA2 -0.188 3.768 3.960 -0.006 0.000 0.221 265 G HA3 -0.188 3.768 3.960 -0.006 0.000 0.221 265 G C 0.771 175.724 174.900 0.088 0.000 1.115 265 G CA 0.319 45.476 45.100 0.095 0.000 0.751 265 G HN 0.034 nan 8.290 nan 0.000 0.567 266 L N 0.699 121.980 121.223 0.095 0.000 2.397 266 L HA 0.189 4.526 4.340 -0.006 0.000 0.271 266 L C -1.075 175.800 176.870 0.009 0.000 1.148 266 L CA -1.551 53.319 54.840 0.051 0.000 0.825 266 L CB 1.654 43.740 42.059 0.046 0.000 1.117 266 L HN -0.005 nan 8.230 nan 0.000 0.456 267 P HA -0.025 nan 4.420 nan 0.000 0.212 267 P C -0.287 177.008 177.300 -0.008 0.000 1.179 267 P CA 1.012 64.109 63.100 -0.004 0.000 0.898 267 P CB 0.356 32.056 31.700 0.001 0.000 0.775 268 E N -0.973 119.224 120.200 -0.006 0.000 2.263 268 E HA 0.295 4.642 4.350 -0.006 0.000 0.264 268 E C -2.425 174.171 176.600 -0.007 0.000 0.923 268 E CA -2.436 53.960 56.400 -0.006 0.000 0.802 268 E CB 0.485 30.182 29.700 -0.005 0.000 1.228 268 E HN 0.065 nan 8.360 nan 0.000 0.417 269 P HA 0.051 nan 4.420 nan 0.000 0.265 269 P C -0.066 177.218 177.300 -0.027 0.000 1.222 269 P CA 0.050 63.152 63.100 0.003 0.000 0.767 269 P CB 0.346 32.072 31.700 0.045 0.000 0.801 270 L N 4.269 125.461 121.223 -0.051 0.000 2.500 270 L HA 0.122 4.458 4.340 -0.006 0.000 0.272 270 L C -0.044 176.718 176.870 -0.180 0.000 1.149 270 L CA 0.533 55.320 54.840 -0.088 0.000 0.897 270 L CB 0.128 42.144 42.059 -0.073 0.000 1.178 270 L HN 0.359 nan 8.230 nan 0.000 0.473 271 T N 6.269 120.688 114.554 -0.225 0.000 2.829 271 T HA 0.678 5.024 4.350 -0.006 0.000 0.280 271 T C -0.526 174.040 174.700 -0.224 0.000 0.999 271 T CA -0.455 61.406 62.100 -0.399 0.000 0.983 271 T CB 1.495 70.095 68.868 -0.446 0.000 0.968 271 T HN 0.451 nan 8.240 nan 0.000 0.446 272 L N -0.362 120.735 121.223 -0.211 0.000 2.485 272 L HA 1.107 5.444 4.340 -0.006 0.000 0.245 272 L C -0.165 176.688 176.870 -0.028 0.000 1.137 272 L CA -1.444 53.342 54.840 -0.090 0.000 0.954 272 L CB 0.089 42.112 42.059 -0.060 0.000 1.560 272 L HN 0.831 nan 8.230 nan 0.000 0.403 273 R N -2.516 118.013 120.500 0.048 0.000 2.855 273 R HA 0.793 5.129 4.340 -0.006 0.000 0.274 273 R C -1.520 174.865 176.300 0.141 0.000 0.997 273 R CA -0.051 56.136 56.100 0.145 0.000 0.856 273 R CB -0.444 nan 30.300 nan 0.000 1.378 273 R HN 2.178 nan 8.270 nan 0.000 0.462 274 W N 0.000 121.399 121.300 0.165 0.000 2.388 274 W HA 0.000 4.657 4.660 -0.006 0.000 0.303 274 W CA 0.000 57.413 57.345 0.113 0.000 1.226 274 W CB 0.000 nan 29.460 nan 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535