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 3djf_1_A DATA FIRST_RESID 5 DATA SEQUENCE VTANIENVKK VAHHIQKLTS IVPEIGIICG SGLGKLADGV KDKITIPYTK DATA SEQUENCE IPNFPQTSXX XHSGNLIFGT LSGRKVVVMQ GRFHMYEGYS NDTVALPIRV DATA SEQUENCE MKLLGVKILM VSNAAGGLNR SLKLGDFVIL KDHIYLPGLG LNNILVGPNQ DATA SEQUENCE EAFGTRFPAL SNAYDRDLRK LAVQVAEENG FGNLVHQGVY VMNGGPCYET DATA SEQUENCE PAECTMLLNM GCDVVGMSTI PEVVIARHCG IQVFAVSLVT NISVLDVESD DATA SEQUENCE LKPNHEEVLA TGAQRAELMQ SWFEKIIEKL PKD 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.036 176.094 -0.097 0.000 1.182 5 V CA 0.000 62.252 62.300 -0.081 0.000 1.235 5 V CB 0.000 31.776 31.823 -0.078 0.000 1.184 6 T N 2.901 117.412 114.554 -0.072 0.000 2.928 6 T HA 0.452 4.800 4.350 -0.003 0.000 0.305 6 T C 0.998 175.646 174.700 -0.087 0.000 1.035 6 T CA 0.666 62.722 62.100 -0.073 0.000 1.145 6 T CB 1.202 70.044 68.868 -0.044 0.000 0.963 6 T HN 1.709 nan 8.240 nan 0.000 0.545 7 A N 3.958 126.707 122.820 -0.119 0.000 3.033 7 A HA 0.226 4.544 4.320 -0.003 0.000 0.250 7 A C 0.828 178.373 177.584 -0.064 0.000 1.633 7 A CA -0.877 51.067 52.037 -0.154 0.000 1.290 7 A CB -1.023 17.825 19.000 -0.255 0.000 1.048 7 A HN 0.833 nan 8.150 nan 0.000 0.648 8 N N -0.725 117.990 118.700 0.026 0.000 2.447 8 N HA 0.259 4.997 4.740 -0.003 0.000 0.271 8 N C 0.649 176.303 175.510 0.240 0.000 1.226 8 N CA -0.947 52.186 53.050 0.138 0.000 0.980 8 N CB 0.269 38.796 38.487 0.066 0.000 1.206 8 N HN 0.018 nan 8.380 nan 0.000 0.558 9 I N -0.070 120.644 120.570 0.241 0.000 2.264 9 I HA -0.226 3.942 4.170 -0.003 0.000 0.248 9 I C 1.536 177.691 176.117 0.065 0.000 1.111 9 I CA 1.651 63.027 61.300 0.127 0.000 1.382 9 I CB -0.501 37.434 38.000 -0.108 0.000 1.060 9 I HN 0.614 nan 8.210 nan 0.000 0.418 10 E N 0.630 120.855 120.200 0.041 0.000 2.031 10 E HA -0.192 4.156 4.350 -0.003 0.000 0.193 10 E C 2.038 178.645 176.600 0.012 0.000 0.994 10 E CA 1.637 58.048 56.400 0.019 0.000 0.800 10 E CB -0.399 29.310 29.700 0.015 0.000 0.752 10 E HN 0.486 nan 8.360 nan 0.000 0.447 11 N N -0.028 118.680 118.700 0.013 0.000 2.120 11 N HA -0.111 4.627 4.740 -0.003 0.000 0.188 11 N C 1.863 177.364 175.510 -0.015 0.000 1.024 11 N CA 0.978 54.022 53.050 -0.009 0.000 0.852 11 N CB -0.425 38.045 38.487 -0.028 0.000 1.003 11 N HN 0.019 nan 8.380 nan 0.000 0.424 12 V N 1.710 121.635 119.914 0.018 0.000 2.343 12 V HA -0.192 3.926 4.120 -0.003 0.000 0.247 12 V C 2.314 178.394 176.094 -0.024 0.000 1.051 12 V CA 1.418 63.735 62.300 0.028 0.000 1.036 12 V CB -0.390 31.530 31.823 0.163 0.000 0.654 12 V HN 0.288 nan 8.190 nan 0.000 0.451 13 K N 0.008 120.369 120.400 -0.064 0.000 2.044 13 K HA -0.242 4.076 4.320 -0.003 0.000 0.210 13 K C 2.308 178.658 176.600 -0.417 0.000 1.049 13 K CA 1.762 57.872 56.287 -0.295 0.000 0.927 13 K CB -0.241 32.141 32.500 -0.196 0.000 0.713 13 K HN 0.415 nan 8.250 nan 0.000 0.443 14 K N 0.367 120.681 120.400 -0.143 0.000 2.032 14 K HA -0.145 4.173 4.320 -0.003 0.000 0.209 14 K C 2.096 178.702 176.600 0.009 0.000 1.048 14 K CA 1.443 57.714 56.287 -0.028 0.000 0.927 14 K CB -0.165 32.345 32.500 0.018 0.000 0.712 14 K HN -0.036 nan 8.250 nan 0.000 0.441 15 V N 1.216 121.131 119.914 0.002 0.000 2.358 15 V HA -0.250 3.868 4.120 -0.003 0.000 0.246 15 V C 2.339 178.491 176.094 0.096 0.000 1.047 15 V CA 1.961 64.303 62.300 0.070 0.000 1.035 15 V CB -0.648 31.227 31.823 0.087 0.000 0.658 15 V HN 0.375 nan 8.190 nan 0.000 0.452 16 A N -0.623 122.206 122.820 0.015 0.000 1.892 16 A HA -0.302 4.016 4.320 -0.003 0.000 0.218 16 A C 1.983 179.624 177.584 0.095 0.000 1.188 16 A CA 2.374 54.430 52.037 0.033 0.000 0.631 16 A CB -0.946 18.030 19.000 -0.040 0.000 0.822 16 A HN 0.754 nan 8.150 nan 0.000 0.447 17 H N -2.654 116.466 119.070 0.085 0.000 2.357 17 H HA -0.140 4.414 4.556 -0.003 0.000 0.301 17 H C 2.232 177.591 175.328 0.052 0.000 1.082 17 H CA 1.022 57.102 56.048 0.054 0.000 1.342 17 H CB -0.151 29.639 29.762 0.047 0.000 1.389 17 H HN 0.657 nan 8.280 nan 0.000 0.511 18 H N 1.231 120.374 119.070 0.121 0.000 2.319 18 H HA -0.131 4.424 4.556 -0.003 0.000 0.299 18 H C 2.249 177.588 175.328 0.019 0.000 1.092 18 H CA 1.727 57.812 56.048 0.061 0.000 1.302 18 H CB -0.095 29.698 29.762 0.051 0.000 1.373 18 H HN 0.314 nan 8.280 nan 0.000 0.497 19 I N 0.914 121.573 120.570 0.148 0.000 2.163 19 I HA -0.311 3.857 4.170 -0.003 0.000 0.243 19 I C 2.606 178.656 176.117 -0.112 0.000 1.085 19 I CA 1.392 62.706 61.300 0.024 0.000 1.347 19 I CB -0.320 37.721 38.000 0.067 0.000 1.044 19 I HN 0.330 nan 8.210 nan 0.000 0.408 20 Q N 0.264 120.036 119.800 -0.046 0.000 2.364 20 Q HA -0.227 4.111 4.340 -0.003 0.000 0.209 20 Q C 2.015 177.950 176.000 -0.108 0.000 0.977 20 Q CA 1.022 56.780 55.803 -0.075 0.000 0.885 20 Q CB -0.096 28.653 28.738 0.019 0.000 0.941 20 Q HN 0.401 nan 8.270 nan 0.000 0.464 21 K N 0.094 120.416 120.400 -0.130 0.000 2.418 21 K HA -0.050 4.268 4.320 -0.003 0.000 0.195 21 K C 0.883 177.379 176.600 -0.173 0.000 1.035 21 K CA 0.316 56.509 56.287 -0.157 0.000 1.003 21 K CB 0.415 32.792 32.500 -0.205 0.000 0.793 21 K HN 0.082 nan 8.250 nan 0.000 0.494 22 L N -0.211 120.896 121.223 -0.193 0.000 2.590 22 L HA 0.182 4.520 4.340 -0.003 0.000 0.227 22 L C 0.570 177.329 176.870 -0.185 0.000 1.099 22 L CA 0.480 55.218 54.840 -0.171 0.000 0.872 22 L CB 1.181 43.151 42.059 -0.149 0.000 1.088 22 L HN -0.024 nan 8.230 nan 0.000 0.479 23 T N -2.506 111.907 114.554 -0.235 0.000 2.885 23 T HA 0.328 4.676 4.350 -0.003 0.000 0.322 23 T C 0.428 175.008 174.700 -0.201 0.000 1.387 23 T CA 0.166 62.113 62.100 -0.256 0.000 1.041 23 T CB 1.356 69.936 68.868 -0.480 0.000 1.287 23 T HN -0.022 nan 8.240 nan 0.000 0.491 24 S N 2.243 117.864 115.700 -0.132 0.000 2.539 24 S HA 0.325 4.793 4.470 -0.003 0.000 0.221 24 S C 0.682 175.255 174.600 -0.046 0.000 0.987 24 S CA -0.406 57.748 58.200 -0.077 0.000 0.929 24 S CB -0.053 63.119 63.200 -0.048 0.000 0.832 24 S HN 0.641 nan 8.310 nan 0.000 0.492 25 I N 3.460 123.999 120.570 -0.050 0.000 2.517 25 I HA 0.163 4.331 4.170 -0.003 0.000 0.285 25 I C -0.168 176.003 176.117 0.089 0.000 1.106 25 I CA -0.216 61.113 61.300 0.049 0.000 1.402 25 I CB 0.578 38.671 38.000 0.155 0.000 1.399 25 I HN 0.042 nan 8.210 nan 0.000 0.535 26 V N 9.587 129.555 119.914 0.089 0.000 2.334 26 V HA 0.215 4.333 4.120 -0.003 0.000 0.267 26 V C -2.014 174.156 176.094 0.126 0.000 1.040 26 V CA -1.544 60.820 62.300 0.105 0.000 0.866 26 V CB 0.776 32.638 31.823 0.064 0.000 1.019 26 V HN 0.610 nan 8.190 nan 0.000 0.468 27 P HA 0.220 nan 4.420 nan 0.000 0.275 27 P C 0.407 177.749 177.300 0.070 0.000 1.227 27 P CA -0.284 62.889 63.100 0.122 0.000 0.781 27 P CB 0.873 32.640 31.700 0.113 0.000 0.906 28 E N 2.372 122.597 120.200 0.042 0.000 2.465 28 E HA 0.157 4.505 4.350 -0.003 0.000 0.209 28 E C -0.087 176.519 176.600 0.009 0.000 0.951 28 E CA 0.066 56.481 56.400 0.025 0.000 0.997 28 E CB 0.230 29.941 29.700 0.018 0.000 1.025 28 E HN 0.330 nan 8.360 nan 0.000 0.500 29 I N 1.601 122.173 120.570 0.003 0.000 2.436 29 I HA 0.447 4.615 4.170 -0.003 0.000 0.289 29 I C -0.088 176.021 176.117 -0.012 0.000 1.010 29 I CA -1.156 60.140 61.300 -0.008 0.000 1.098 29 I CB 2.159 40.149 38.000 -0.016 0.000 1.266 29 I HN 0.057 nan 8.210 nan 0.000 0.434 30 G N 6.921 115.717 108.800 -0.007 0.000 2.343 30 G HA2 0.755 4.713 3.960 -0.003 0.000 0.319 30 G HA3 0.755 4.713 3.960 -0.003 0.000 0.319 30 G C -0.755 174.156 174.900 0.018 0.000 1.126 30 G CA -0.397 44.696 45.100 -0.012 0.000 0.889 30 G HN 0.490 nan 8.290 nan 0.000 0.457 31 I N 2.478 123.059 120.570 0.020 0.000 2.418 31 I HA 0.324 4.492 4.170 -0.003 0.000 0.287 31 I C -0.399 175.753 176.117 0.057 0.000 1.008 31 I CA -0.619 60.725 61.300 0.073 0.000 1.104 31 I CB 2.230 40.289 38.000 0.099 0.000 1.264 31 I HN 0.227 nan 8.210 nan 0.000 0.438 32 I N 5.574 126.190 120.570 0.076 0.000 2.306 32 I HA 0.230 4.398 4.170 -0.003 0.000 0.288 32 I C -0.240 175.905 176.117 0.048 0.000 1.036 32 I CA -0.400 60.934 61.300 0.057 0.000 1.221 32 I CB 0.946 38.976 38.000 0.050 0.000 1.385 32 I HN 0.571 nan 8.210 nan 0.000 0.472 33 C N 5.973 125.286 119.300 0.022 0.000 2.624 33 C HA 0.405 4.863 4.460 -0.003 0.000 0.397 33 C C 1.415 176.407 174.990 0.004 0.000 1.331 33 C CA -0.230 58.779 59.018 -0.016 0.000 1.716 33 C CB -0.697 27.026 27.740 -0.028 0.000 2.452 33 C HN 0.993 nan 8.230 nan 0.000 0.586 34 G N 2.099 110.898 108.800 -0.001 0.000 3.392 34 G HA2 0.394 4.352 3.960 -0.003 0.000 0.188 34 G HA3 0.394 4.352 3.960 -0.003 0.000 0.188 34 G C -0.092 174.829 174.900 0.034 0.000 1.485 34 G CA -0.049 45.078 45.100 0.046 0.000 0.943 34 G HN 0.675 nan 8.290 nan 0.000 0.627 35 S N -0.292 115.441 115.700 0.054 0.000 2.448 35 S HA 0.468 4.936 4.470 -0.003 0.000 0.279 35 S C 1.042 175.655 174.600 0.022 0.000 1.195 35 S CA 0.849 59.077 58.200 0.047 0.000 1.051 35 S CB 0.137 63.382 63.200 0.075 0.000 0.948 35 S HN 2.053 nan 8.310 nan 0.000 0.493 36 G N 3.868 112.667 108.800 -0.001 0.000 2.238 36 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.217 36 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.217 36 G C 0.382 175.227 174.900 -0.091 0.000 0.996 36 G CA 0.103 45.193 45.100 -0.016 0.000 0.632 36 G HN 0.683 nan 8.290 nan 0.000 0.503 37 L N 2.004 123.153 121.223 -0.123 0.000 2.848 37 L HA 0.344 4.682 4.340 -0.003 0.000 0.240 37 L C 2.357 179.177 176.870 -0.083 0.000 1.232 37 L CA 0.557 55.300 54.840 -0.162 0.000 1.031 37 L CB -0.001 41.920 42.059 -0.231 0.000 1.338 37 L HN 0.287 nan 8.230 nan 0.000 0.509 38 G N 0.311 109.078 108.800 -0.054 0.000 2.421 38 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.216 38 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.216 38 G C 1.630 176.509 174.900 -0.035 0.000 1.171 38 G CA 0.377 45.454 45.100 -0.038 0.000 0.775 38 G HN 0.263 nan 8.290 nan 0.000 0.543 39 K N -0.516 119.864 120.400 -0.033 0.000 2.217 39 K HA 0.087 4.405 4.320 -0.003 0.000 0.202 39 K C 2.356 178.946 176.600 -0.017 0.000 1.051 39 K CA 0.340 56.614 56.287 -0.021 0.000 0.952 39 K CB -0.196 32.296 32.500 -0.013 0.000 0.736 39 K HN 0.245 nan 8.250 nan 0.000 0.453 40 L N 1.529 122.734 121.223 -0.029 0.000 2.043 40 L HA -0.215 4.123 4.340 -0.003 0.000 0.212 40 L C 2.177 179.045 176.870 -0.004 0.000 1.075 40 L CA 1.944 56.776 54.840 -0.015 0.000 0.752 40 L CB -0.766 41.270 42.059 -0.038 0.000 0.891 40 L HN 0.123 nan 8.230 nan 0.000 0.432 41 A N -0.705 122.106 122.820 -0.014 0.000 1.958 41 A HA -0.276 4.042 4.320 -0.003 0.000 0.221 41 A C 1.924 179.506 177.584 -0.002 0.000 1.178 41 A CA 2.161 54.192 52.037 -0.011 0.000 0.642 41 A CB -0.878 18.110 19.000 -0.021 0.000 0.816 41 A HN 0.605 nan 8.150 nan 0.000 0.453 42 D N -0.445 119.954 120.400 -0.003 0.000 2.091 42 D HA -0.037 4.601 4.640 -0.003 0.000 0.199 42 D C 2.082 178.389 176.300 0.010 0.000 0.980 42 D CA 1.406 55.408 54.000 0.002 0.000 0.831 42 D CB -1.093 39.707 40.800 -0.001 0.000 0.987 42 D HN 0.418 nan 8.370 nan 0.000 0.460 43 G N 0.884 109.692 108.800 0.014 0.000 2.516 43 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.221 43 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.221 43 G C 0.744 175.658 174.900 0.024 0.000 1.107 43 G CA 0.228 45.341 45.100 0.021 0.000 0.747 43 G HN 0.188 nan 8.290 nan 0.000 0.567 44 V N 1.023 120.951 119.914 0.023 0.000 2.540 44 V HA 0.101 4.219 4.120 -0.003 0.000 0.297 44 V C 0.434 176.545 176.094 0.029 0.000 1.024 44 V CA 0.406 62.722 62.300 0.027 0.000 1.105 44 V CB 0.795 32.632 31.823 0.024 0.000 0.938 44 V HN 0.267 nan 8.190 nan 0.000 0.482 45 K N 3.225 123.643 120.400 0.031 0.000 2.123 45 K HA 0.398 4.716 4.320 -0.003 0.000 0.259 45 K C -0.092 176.529 176.600 0.035 0.000 0.960 45 K CA -0.732 55.573 56.287 0.030 0.000 0.872 45 K CB 0.903 33.419 32.500 0.026 0.000 1.079 45 K HN 0.678 nan 8.250 nan 0.000 0.440 46 D N 1.404 121.823 120.400 0.031 0.000 2.772 46 D HA -0.166 4.472 4.640 -0.003 0.000 0.233 46 D C -0.636 175.691 176.300 0.045 0.000 1.143 46 D CA 1.088 55.108 54.000 0.033 0.000 0.700 46 D CB -0.973 39.846 40.800 0.032 0.000 1.076 46 D HN 0.595 nan 8.370 nan 0.000 0.430 47 K N 0.275 120.702 120.400 0.046 0.000 2.205 47 K HA 0.552 4.870 4.320 -0.003 0.000 0.279 47 K C 0.169 176.807 176.600 0.064 0.000 1.027 47 K CA -0.764 55.561 56.287 0.064 0.000 0.932 47 K CB 1.974 34.506 32.500 0.053 0.000 1.032 47 K HN 0.320 nan 8.250 nan 0.000 0.466 48 I N 1.614 122.242 120.570 0.096 0.000 2.404 48 I HA 0.243 4.411 4.170 -0.003 0.000 0.293 48 I C -1.198 174.992 176.117 0.121 0.000 0.992 48 I CA -0.370 60.979 61.300 0.082 0.000 1.149 48 I CB 2.079 40.108 38.000 0.048 0.000 1.315 48 I HN 0.699 nan 8.210 nan 0.000 0.446 49 T N 8.399 123.000 114.554 0.078 0.000 2.749 49 T HA 0.533 4.881 4.350 -0.003 0.000 0.287 49 T C -0.139 174.602 174.700 0.068 0.000 0.970 49 T CA -0.223 61.922 62.100 0.074 0.000 0.980 49 T CB 0.629 69.516 68.868 0.032 0.000 0.924 49 T HN 0.362 nan 8.240 nan 0.000 0.456 50 I N 5.872 126.501 120.570 0.099 0.000 2.382 50 I HA 0.326 4.494 4.170 -0.003 0.000 0.286 50 I C -2.447 173.694 176.117 0.041 0.000 1.002 50 I CA -2.790 58.555 61.300 0.075 0.000 1.135 50 I CB 1.966 40.030 38.000 0.107 0.000 1.288 50 I HN 0.279 nan 8.210 nan 0.000 0.448 51 P HA 0.100 nan 4.420 nan 0.000 0.276 51 P C 0.131 177.474 177.300 0.071 0.000 1.230 51 P CA -0.227 62.859 63.100 -0.024 0.000 0.776 51 P CB 0.381 32.076 31.700 -0.008 0.000 0.888 52 Y N 1.245 121.521 120.300 -0.040 0.000 2.193 52 Y HA -0.220 4.328 4.550 -0.003 0.000 0.285 52 Y C 2.435 178.356 175.900 0.036 0.000 1.166 52 Y CA 2.000 60.078 58.100 -0.036 0.000 1.181 52 Y CB -2.377 36.187 38.460 0.172 0.000 0.976 52 Y HN 0.355 nan 8.280 nan 0.000 0.520 53 T N -2.169 112.501 114.554 0.193 0.000 2.977 53 T HA -0.142 4.206 4.350 -0.003 0.000 0.271 53 T C 1.414 176.164 174.700 0.083 0.000 1.105 53 T CA 1.130 63.305 62.100 0.126 0.000 1.116 53 T CB -0.186 68.731 68.868 0.081 0.000 0.878 53 T HN 0.308 nan 8.240 nan 0.000 0.509 54 K N 0.564 121.011 120.400 0.077 0.000 2.404 54 K HA 0.307 4.625 4.320 -0.003 0.000 0.194 54 K C 0.040 176.670 176.600 0.050 0.000 1.023 54 K CA 0.101 56.431 56.287 0.072 0.000 1.094 54 K CB 0.235 32.786 32.500 0.084 0.000 0.841 54 K HN 0.486 nan 8.250 nan 0.000 0.523 55 I N 2.883 123.460 120.570 0.012 0.000 2.359 55 I HA 0.198 4.366 4.170 -0.003 0.000 0.284 55 I C -2.524 173.534 176.117 -0.098 0.000 1.018 55 I CA -2.626 58.625 61.300 -0.082 0.000 1.173 55 I CB 1.081 39.053 38.000 -0.047 0.000 1.326 55 I HN -0.309 nan 8.210 nan 0.000 0.462 56 P HA 0.024 nan 4.420 nan 0.000 0.260 56 P C 0.038 177.299 177.300 -0.065 0.000 1.185 56 P CA 0.651 63.647 63.100 -0.172 0.000 0.763 56 P CB 0.164 31.707 31.700 -0.261 0.000 0.776 57 N N -0.683 118.004 118.700 -0.021 0.000 2.936 57 N HA -0.248 4.490 4.740 -0.003 0.000 0.236 57 N C -0.129 175.360 175.510 -0.035 0.000 0.930 57 N CA 0.048 53.080 53.050 -0.029 0.000 0.966 57 N CB -1.550 36.910 38.487 -0.045 0.000 1.090 57 N HN 0.352 nan 8.380 nan 0.000 0.592 58 F N 2.383 122.257 119.950 -0.126 0.000 2.518 58 F HA 0.251 4.777 4.527 -0.002 0.000 0.359 58 F C -1.709 173.982 175.800 -0.182 0.000 1.118 58 F CA -1.601 56.294 58.000 -0.176 0.000 1.287 58 F CB 0.578 39.489 39.000 -0.147 0.000 1.132 58 F HN -0.145 nan 8.300 nan 0.000 0.587 59 P HA 0.003 nan 4.420 nan 0.000 0.267 59 P C -1.277 176.101 177.300 0.129 0.000 1.200 59 P CA 0.001 62.826 63.100 -0.459 0.000 0.772 59 P CB 0.456 31.335 31.700 -1.368 0.000 0.855 60 Q N 0.694 120.660 119.800 0.276 0.000 2.235 60 Q HA 0.405 4.743 4.340 -0.003 0.000 0.256 60 Q C 0.257 176.525 176.000 0.446 0.000 0.951 60 Q CA -0.191 55.850 55.803 0.397 0.000 0.890 60 Q CB 1.787 30.679 28.738 0.256 0.000 1.279 60 Q HN 0.343 nan 8.270 nan 0.000 0.444 61 T N -0.193 114.545 114.554 0.306 0.000 2.892 61 T HA 0.526 4.874 4.350 -0.003 0.000 0.280 61 T C 0.062 174.845 174.700 0.139 0.000 1.004 61 T CA -0.229 61.926 62.100 0.091 0.000 0.950 61 T CB 0.861 69.699 68.868 -0.049 0.000 1.309 61 T HN 0.488 nan 8.240 nan 0.000 0.592 67 S N 2.075 117.796 115.700 0.035 0.000 2.617 67 S HA 0.623 5.091 4.470 -0.003 0.000 0.269 67 S C 0.858 175.367 174.600 -0.152 0.000 1.292 67 S CA -0.021 58.164 58.200 -0.025 0.000 1.010 67 S CB 0.680 63.870 63.200 -0.017 0.000 0.944 67 S HN 0.785 nan 8.310 nan 0.000 0.536 68 G N 2.046 110.639 108.800 -0.346 0.000 2.599 68 G HA2 0.386 4.344 3.960 -0.003 0.000 0.264 68 G HA3 0.386 4.344 3.960 -0.003 0.000 0.264 68 G C -0.688 173.519 174.900 -1.155 0.000 1.200 68 G CA -0.607 44.005 45.100 -0.814 0.000 0.896 68 G HN 0.806 nan 8.290 nan 0.000 0.536 69 N N -0.901 117.241 118.700 -0.929 0.000 2.284 69 N HA 0.359 5.097 4.740 -0.003 0.000 0.289 69 N C -1.684 173.734 175.510 -0.153 0.000 1.179 69 N CA -0.629 52.132 53.050 -0.481 0.000 0.774 69 N CB 2.564 40.931 38.487 -0.199 0.000 1.548 69 N HN 0.185 nan 8.380 nan 0.000 0.473 70 L N 1.758 123.021 121.223 0.067 0.000 2.296 70 L HA 0.562 4.900 4.340 -0.003 0.000 0.286 70 L C -0.631 176.285 176.870 0.077 0.000 1.023 70 L CA -0.349 54.558 54.840 0.112 0.000 0.812 70 L CB 0.751 42.915 42.059 0.175 0.000 1.223 70 L HN 0.458 nan 8.230 nan 0.000 0.421 71 I N 4.907 125.440 120.570 -0.062 0.000 2.382 71 I HA 0.347 4.515 4.170 -0.003 0.000 0.286 71 I C -0.800 175.251 176.117 -0.109 0.000 1.002 71 I CA -0.323 60.978 61.300 0.003 0.000 1.135 71 I CB 0.912 38.906 38.000 -0.010 0.000 1.288 71 I HN 0.312 nan 8.210 nan 0.000 0.448 72 F N 3.755 123.716 119.950 0.017 0.000 2.440 72 F HA 0.899 5.423 4.527 -0.004 0.000 0.328 72 F C 0.980 176.790 175.800 0.016 0.000 1.070 72 F CA -0.359 57.653 58.000 0.019 0.000 1.011 72 F CB 1.793 40.803 39.000 0.016 0.000 1.226 72 F HN 0.559 nan 8.300 nan 0.000 0.491 73 G N 0.069 108.983 108.800 0.190 0.000 2.350 73 G HA2 0.419 4.377 3.960 -0.003 0.000 0.276 73 G HA3 0.419 4.377 3.960 -0.003 0.000 0.276 73 G C -1.310 173.636 174.900 0.076 0.000 1.313 73 G CA -0.358 44.808 45.100 0.111 0.000 0.903 73 G HN 0.852 nan 8.290 nan 0.000 0.490 74 T N -2.357 112.229 114.554 0.054 0.000 2.924 74 T HA 0.806 5.154 4.350 -0.003 0.000 0.291 74 T C -1.292 173.428 174.700 0.033 0.000 1.045 74 T CA -0.777 61.348 62.100 0.041 0.000 1.015 74 T CB 2.163 71.052 68.868 0.036 0.000 1.103 74 T HN 1.631 nan 8.240 nan 0.000 0.496 75 L N 1.598 122.839 121.223 0.029 0.000 2.639 75 L HA 0.529 4.867 4.340 -0.003 0.000 0.264 75 L C 0.199 177.084 176.870 0.025 0.000 0.948 75 L CA 0.354 55.212 54.840 0.030 0.000 0.912 75 L CB 1.732 43.811 42.059 0.033 0.000 1.294 75 L HN 1.033 nan 8.230 nan 0.000 0.412 76 S N 3.205 118.921 115.700 0.027 0.000 3.581 76 S HA -0.123 4.345 4.470 -0.003 0.000 0.354 76 S C 1.220 175.828 174.600 0.015 0.000 1.059 76 S CA 1.672 59.885 58.200 0.021 0.000 1.060 76 S CB -1.709 61.502 63.200 0.019 0.000 0.908 76 S HN 2.076 nan 8.310 nan 0.000 0.475 77 G N -0.369 108.441 108.800 0.017 0.000 2.168 77 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.263 77 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.263 77 G C -0.041 174.867 174.900 0.013 0.000 0.977 77 G CA 0.524 45.632 45.100 0.015 0.000 0.659 77 G HN 0.611 nan 8.290 nan 0.000 0.533 78 R N 0.065 120.573 120.500 0.013 0.000 2.664 78 R HA 0.514 4.852 4.340 -0.003 0.000 0.286 78 R C 0.077 176.390 176.300 0.022 0.000 0.967 78 R CA -0.860 55.247 56.100 0.012 0.000 0.933 78 R CB 1.006 31.306 30.300 0.000 0.000 1.146 78 R HN 0.248 nan 8.270 nan 0.000 0.468 79 K N 1.663 122.080 120.400 0.028 0.000 2.316 79 K HA 0.257 4.575 4.320 -0.003 0.000 0.289 79 K C 0.158 176.781 176.600 0.038 0.000 1.070 79 K CA -0.321 55.994 56.287 0.046 0.000 0.928 79 K CB 0.923 33.459 32.500 0.060 0.000 1.039 79 K HN 0.435 nan 8.250 nan 0.000 0.480 80 V N 0.065 119.997 119.914 0.030 0.000 3.074 80 V HA 0.691 4.809 4.120 -0.003 0.000 0.314 80 V C -0.959 175.084 176.094 -0.085 0.000 1.117 80 V CA -0.963 61.330 62.300 -0.012 0.000 1.014 80 V CB 1.959 33.777 31.823 -0.009 0.000 1.057 80 V HN 0.405 nan 8.190 nan 0.000 0.438 81 V N 2.768 122.572 119.914 -0.184 0.000 2.588 81 V HA 0.787 4.905 4.120 -0.003 0.000 0.304 81 V C -0.888 175.050 176.094 -0.259 0.000 1.042 81 V CA -0.272 61.755 62.300 -0.455 0.000 0.877 81 V CB 2.006 33.402 31.823 -0.713 0.000 0.996 81 V HN 0.959 nan 8.190 nan 0.000 0.425 82 V N 7.673 127.442 119.914 -0.240 0.000 2.448 82 V HA 0.485 4.603 4.120 -0.003 0.000 0.295 82 V C 0.136 176.196 176.094 -0.056 0.000 1.025 82 V CA -0.507 61.735 62.300 -0.097 0.000 0.859 82 V CB 1.738 33.527 31.823 -0.055 0.000 0.988 82 V HN 0.906 nan 8.190 nan 0.000 0.431 83 M N 4.220 123.830 119.600 0.016 0.000 2.084 83 M HA 0.343 4.821 4.480 -0.003 0.000 0.351 83 M C -0.089 176.264 176.300 0.089 0.000 1.240 83 M CA 0.040 55.410 55.300 0.117 0.000 1.083 83 M CB 0.862 33.557 32.600 0.159 0.000 1.593 83 M HN 0.701 nan 8.290 nan 0.000 0.463 84 Q N 3.248 123.088 119.800 0.067 0.000 2.431 84 Q HA 0.510 4.848 4.340 -0.003 0.000 0.249 84 Q C -0.553 175.416 176.000 -0.052 0.000 1.025 84 Q CA -0.261 55.530 55.803 -0.020 0.000 0.835 84 Q CB 1.011 29.701 28.738 -0.079 0.000 1.207 84 Q HN 0.952 nan 8.270 nan 0.000 0.490 85 G N 3.525 112.313 108.800 -0.019 0.000 3.353 85 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.682 85 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.682 85 G C -1.001 173.829 174.900 -0.117 0.000 1.192 85 G CA -0.910 44.147 45.100 -0.072 0.000 1.111 85 G HN 0.598 nan 8.290 nan 0.000 0.493 86 R N 0.334 120.666 120.500 -0.279 0.000 2.700 86 R HA 0.819 5.157 4.340 -0.003 0.000 0.253 86 R C -0.654 175.186 176.300 -0.767 0.000 1.091 86 R CA -0.818 55.050 56.100 -0.386 0.000 1.104 86 R CB 1.063 31.149 30.300 -0.356 0.000 1.202 86 R HN 0.304 nan 8.270 nan 0.000 0.532 87 F N 0.459 120.151 119.950 -0.432 0.000 2.445 87 F HA 0.329 4.854 4.527 -0.004 0.000 0.348 87 F C -0.037 175.588 175.800 -0.291 0.000 1.125 87 F CA -0.680 57.054 58.000 -0.442 0.000 0.983 87 F CB 1.256 39.848 39.000 -0.680 0.000 1.198 87 F HN 0.335 nan 8.300 nan 0.000 0.436 88 H N 3.293 122.413 119.070 0.084 0.000 2.458 88 H HA 0.266 4.820 4.556 -0.004 0.000 0.330 88 H C 0.950 176.132 175.328 -0.244 0.000 1.111 88 H CA -0.955 54.951 56.048 -0.237 0.000 1.245 88 H CB 1.475 30.761 29.762 -0.794 0.000 1.456 88 H HN 0.532 nan 8.280 nan 0.000 0.488 89 M N 1.764 121.351 119.600 -0.022 0.000 2.149 89 M HA -0.169 4.309 4.480 -0.003 0.000 0.261 89 M C 1.809 178.084 176.300 -0.042 0.000 1.064 89 M CA 1.497 56.808 55.300 0.018 0.000 1.102 89 M CB -0.926 31.724 32.600 0.083 0.000 1.369 89 M HN 0.777 nan 8.290 nan 0.000 0.408 90 Y N 0.435 120.787 120.300 0.088 0.000 2.483 90 Y HA -0.041 4.506 4.550 -0.004 0.000 0.291 90 Y C 1.683 177.572 175.900 -0.019 0.000 1.143 90 Y CA 0.632 58.741 58.100 0.015 0.000 1.289 90 Y CB -1.336 37.111 38.460 -0.021 0.000 0.983 90 Y HN 0.200 nan 8.280 nan 0.000 0.556 91 E N 0.640 120.700 120.200 -0.233 0.000 2.427 91 E HA 0.076 4.424 4.350 -0.003 0.000 0.196 91 E C 1.770 178.178 176.600 -0.321 0.000 1.028 91 E CA 0.890 57.154 56.400 -0.226 0.000 0.864 91 E CB -0.213 29.250 29.700 -0.395 0.000 0.813 91 E HN 0.736 nan 8.360 nan 0.000 0.514 92 G N 0.678 109.343 108.800 -0.225 0.000 2.144 92 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.218 92 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.218 92 G C -0.165 174.649 174.900 -0.144 0.000 0.988 92 G CA -0.184 44.817 45.100 -0.165 0.000 0.659 92 G HN 0.131 nan 8.290 nan 0.000 0.522 93 Y N 2.193 122.487 120.300 -0.009 0.000 2.379 93 Y HA 0.462 5.010 4.550 -0.003 0.000 0.337 93 Y C 1.517 177.390 175.900 -0.045 0.000 1.238 93 Y CA -0.092 57.997 58.100 -0.017 0.000 1.405 93 Y CB 0.755 39.221 38.460 0.010 0.000 1.310 93 Y HN 0.409 nan 8.280 nan 0.000 0.569 94 S N 1.094 116.860 115.700 0.110 0.000 2.624 94 S HA 0.127 4.595 4.470 -0.003 0.000 0.263 94 S C 0.924 175.508 174.600 -0.027 0.000 1.287 94 S CA -0.751 57.458 58.200 0.015 0.000 0.990 94 S CB 0.718 63.906 63.200 -0.021 0.000 0.950 94 S HN 0.686 nan 8.310 nan 0.000 0.561 95 N N 1.482 120.157 118.700 -0.042 0.000 2.104 95 N HA -0.130 4.609 4.740 -0.003 0.000 0.190 95 N C 1.138 176.571 175.510 -0.128 0.000 1.024 95 N CA 1.563 54.573 53.050 -0.067 0.000 0.853 95 N CB -0.673 37.779 38.487 -0.057 0.000 1.008 95 N HN 0.667 nan 8.380 nan 0.000 0.424 96 D N -0.031 120.288 120.400 -0.135 0.000 2.117 96 D HA -0.059 4.579 4.640 -0.003 0.000 0.198 96 D C 1.583 177.722 176.300 -0.269 0.000 0.982 96 D CA 1.018 54.908 54.000 -0.183 0.000 0.828 96 D CB -0.204 40.508 40.800 -0.148 0.000 0.967 96 D HN 0.226 nan 8.370 nan 0.000 0.464 97 T N 0.735 115.125 114.554 -0.274 0.000 2.708 97 T HA -0.095 4.253 4.350 -0.003 0.000 0.266 97 T C 2.238 176.570 174.700 -0.614 0.000 1.037 97 T CA 0.718 62.544 62.100 -0.457 0.000 1.146 97 T CB -0.210 68.432 68.868 -0.378 0.000 0.865 97 T HN -0.034 nan 8.240 nan 0.000 0.435 98 V N 1.464 121.136 119.914 -0.403 0.000 2.515 98 V HA -0.105 4.013 4.120 -0.003 0.000 0.250 98 V C 2.739 178.632 176.094 -0.334 0.000 1.058 98 V CA 1.572 63.662 62.300 -0.350 0.000 1.064 98 V CB -1.016 30.718 31.823 -0.149 0.000 0.675 98 V HN 0.514 nan 8.190 nan 0.000 0.461 99 A N -0.425 122.209 122.820 -0.310 0.000 1.970 99 A HA -0.047 4.271 4.320 -0.003 0.000 0.216 99 A C 2.160 179.530 177.584 -0.357 0.000 1.170 99 A CA 1.351 53.213 52.037 -0.293 0.000 0.645 99 A CB -0.380 18.460 19.000 -0.266 0.000 0.816 99 A HN 0.482 nan 8.150 nan 0.000 0.447 100 L N 0.250 121.220 121.223 -0.422 0.000 2.012 100 L HA -0.093 4.245 4.340 -0.003 0.000 0.210 100 L C -0.774 175.852 176.870 -0.407 0.000 1.073 100 L CA 2.032 56.613 54.840 -0.431 0.000 0.748 100 L CB -0.811 40.967 42.059 -0.469 0.000 0.891 100 L HN 0.193 nan 8.230 nan 0.000 0.431 101 P HA -0.191 nan 4.420 nan 0.000 0.216 101 P C 1.762 178.983 177.300 -0.131 0.000 1.150 101 P CA 1.452 64.362 63.100 -0.316 0.000 0.837 101 P CB -0.121 31.372 31.700 -0.344 0.000 0.786 102 I N -0.855 119.612 120.570 -0.172 0.000 2.286 102 I HA -0.125 4.043 4.170 -0.003 0.000 0.245 102 I C 2.264 178.308 176.117 -0.122 0.000 1.104 102 I CA 1.416 62.647 61.300 -0.115 0.000 1.397 102 I CB -1.286 36.639 38.000 -0.126 0.000 1.072 102 I HN -0.002 nan 8.210 nan 0.000 0.417 103 R N 0.212 120.572 120.500 -0.234 0.000 2.115 103 R HA -0.065 4.273 4.340 -0.003 0.000 0.230 103 R C 2.370 178.635 176.300 -0.058 0.000 1.111 103 R CA 0.781 56.704 56.100 -0.295 0.000 0.976 103 R CB -0.266 29.535 30.300 -0.831 0.000 0.870 103 R HN 0.175 nan 8.270 nan 0.000 0.445 104 V N 1.306 121.191 119.914 -0.048 0.000 2.343 104 V HA -0.282 3.836 4.120 -0.003 0.000 0.247 104 V C 2.287 178.439 176.094 0.096 0.000 1.051 104 V CA 1.757 64.091 62.300 0.058 0.000 1.036 104 V CB -0.342 31.548 31.823 0.112 0.000 0.654 104 V HN 0.339 nan 8.190 nan 0.000 0.451 105 M N -0.426 119.216 119.600 0.070 0.000 2.108 105 M HA -0.225 4.253 4.480 -0.003 0.000 0.261 105 M C 2.315 178.664 176.300 0.082 0.000 1.066 105 M CA 2.051 57.396 55.300 0.075 0.000 1.107 105 M CB -0.496 32.126 32.600 0.036 0.000 1.356 105 M HN 0.207 nan 8.290 nan 0.000 0.406 106 K N 1.357 121.807 120.400 0.084 0.000 2.020 106 K HA -0.120 4.198 4.320 -0.003 0.000 0.212 106 K C 1.568 178.237 176.600 0.116 0.000 1.050 106 K CA 1.706 58.058 56.287 0.108 0.000 0.929 106 K CB -0.657 31.944 32.500 0.169 0.000 0.714 106 K HN 0.320 nan 8.250 nan 0.000 0.443 107 L N 0.370 121.679 121.223 0.143 0.000 2.191 107 L HA -0.105 4.233 4.340 -0.003 0.000 0.212 107 L C 2.157 179.089 176.870 0.103 0.000 1.103 107 L CA 0.818 55.726 54.840 0.113 0.000 0.769 107 L CB -0.357 41.767 42.059 0.109 0.000 0.908 107 L HN 0.210 nan 8.230 nan 0.000 0.438 108 L N -0.694 120.600 121.223 0.118 0.000 2.478 108 L HA 0.045 4.383 4.340 -0.003 0.000 0.223 108 L C 1.535 178.474 176.870 0.115 0.000 1.140 108 L CA 0.843 55.765 54.840 0.136 0.000 0.842 108 L CB -0.192 41.985 42.059 0.198 0.000 0.953 108 L HN 0.507 nan 8.230 nan 0.000 0.452 109 G N -0.969 107.885 108.800 0.090 0.000 2.260 109 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.179 109 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.179 109 G C 0.205 175.138 174.900 0.055 0.000 1.002 109 G CA -0.268 44.873 45.100 0.068 0.000 0.677 109 G HN -0.016 nan 8.290 nan 0.000 0.486 110 V N 2.004 121.952 119.914 0.057 0.000 2.617 110 V HA 0.231 4.349 4.120 -0.003 0.000 0.304 110 V C 1.328 177.437 176.094 0.025 0.000 1.040 110 V CA 0.920 63.242 62.300 0.036 0.000 1.149 110 V CB 1.377 33.218 31.823 0.030 0.000 0.914 110 V HN 0.298 nan 8.190 nan 0.000 0.487 111 K N 4.099 124.507 120.400 0.013 0.000 2.436 111 K HA 0.434 4.752 4.320 -0.003 0.000 0.198 111 K C 0.037 176.634 176.600 -0.004 0.000 1.174 111 K CA 0.492 56.782 56.287 0.004 0.000 0.951 111 K CB 1.012 33.512 32.500 0.000 0.000 1.040 111 K HN 0.502 nan 8.250 nan 0.000 0.536 112 I N 1.974 122.540 120.570 -0.007 0.000 2.499 112 I HA 0.223 4.391 4.170 -0.003 0.000 0.288 112 I C -1.292 174.823 176.117 -0.003 0.000 1.048 112 I CA -1.203 60.090 61.300 -0.012 0.000 1.062 112 I CB 2.363 40.344 38.000 -0.031 0.000 1.238 112 I HN -0.168 nan 8.210 nan 0.000 0.426 113 L N 7.624 128.850 121.223 0.005 0.000 2.287 113 L HA 0.581 4.919 4.340 -0.003 0.000 0.287 113 L C -0.815 176.084 176.870 0.048 0.000 1.022 113 L CA 0.004 54.854 54.840 0.018 0.000 0.814 113 L CB 1.138 43.199 42.059 0.004 0.000 1.217 113 L HN 0.513 nan 8.230 nan 0.000 0.420 114 M N 6.237 125.881 119.600 0.073 0.000 2.205 114 M HA 0.553 5.031 4.480 -0.003 0.000 0.344 114 M C -1.017 175.404 176.300 0.202 0.000 1.085 114 M CA -0.716 54.666 55.300 0.137 0.000 1.001 114 M CB 1.953 34.598 32.600 0.076 0.000 1.626 114 M HN 0.464 nan 8.290 nan 0.000 0.442 115 V N 3.175 123.184 119.914 0.159 0.000 2.760 115 V HA 0.813 4.931 4.120 -0.003 0.000 0.309 115 V C -0.769 175.398 176.094 0.122 0.000 1.077 115 V CA -0.243 62.135 62.300 0.129 0.000 0.910 115 V CB 2.332 34.176 31.823 0.035 0.000 1.008 115 V HN 0.970 nan 8.190 nan 0.000 0.424 116 S N 4.599 120.354 115.700 0.092 0.000 2.607 116 S HA 0.878 5.346 4.470 -0.003 0.000 0.303 116 S C -0.700 173.922 174.600 0.036 0.000 1.086 116 S CA -0.523 57.700 58.200 0.038 0.000 0.995 116 S CB 1.895 65.039 63.200 -0.092 0.000 1.084 116 S HN 1.413 nan 8.310 nan 0.000 0.507 117 N N -0.147 118.591 118.700 0.062 0.000 2.853 117 N HA 0.692 5.430 4.740 -0.003 0.000 0.258 117 N C -1.398 174.195 175.510 0.139 0.000 1.444 117 N CA -0.897 52.215 53.050 0.103 0.000 0.837 117 N CB 1.080 39.633 38.487 0.109 0.000 1.489 117 N HN 0.916 nan 8.380 nan 0.000 0.529 118 A N -0.572 122.337 122.820 0.148 0.000 2.312 118 A HA 0.930 5.248 4.320 -0.003 0.000 0.326 118 A C -0.516 177.168 177.584 0.167 0.000 1.172 118 A CA -0.125 51.999 52.037 0.146 0.000 0.821 118 A CB 0.353 19.426 19.000 0.121 0.000 1.166 118 A HN 1.147 nan 8.150 nan 0.000 0.493 119 A N 0.886 123.794 122.820 0.148 0.000 2.594 119 A HA 0.822 5.140 4.320 -0.003 0.000 0.291 119 A C 0.082 177.710 177.584 0.073 0.000 1.105 119 A CA -0.102 52.005 52.037 0.117 0.000 0.694 119 A CB 1.048 20.135 19.000 0.145 0.000 1.291 119 A HN 1.883 nan 8.150 nan 0.000 0.410 120 G N -0.402 108.423 108.800 0.042 0.000 2.395 120 G HA2 0.522 4.480 3.960 -0.003 0.000 0.283 120 G HA3 0.522 4.480 3.960 -0.003 0.000 0.283 120 G C 0.277 175.174 174.900 -0.005 0.000 1.178 120 G CA 0.153 45.268 45.100 0.026 0.000 0.837 120 G HN 1.322 nan 8.290 nan 0.000 0.518 121 G N 0.760 109.551 108.800 -0.014 0.000 2.350 121 G HA2 0.422 4.380 3.960 -0.003 0.000 0.306 121 G HA3 0.422 4.380 3.960 -0.003 0.000 0.306 121 G C 0.780 175.660 174.900 -0.033 0.000 1.094 121 G CA -0.510 44.572 45.100 -0.030 0.000 0.953 121 G HN 0.506 nan 8.290 nan 0.000 0.420 122 L N 2.423 123.625 121.223 -0.033 0.000 2.145 122 L HA 0.109 4.447 4.340 -0.003 0.000 0.201 122 L C 1.608 178.462 176.870 -0.027 0.000 1.075 122 L CA -0.149 54.674 54.840 -0.028 0.000 0.773 122 L CB -0.260 41.783 42.059 -0.028 0.000 0.936 122 L HN 0.442 nan 8.230 nan 0.000 0.451 123 N N 1.439 120.122 118.700 -0.029 0.000 2.359 123 N HA -0.117 4.621 4.740 -0.003 0.000 0.261 123 N C 0.713 176.201 175.510 -0.035 0.000 1.267 123 N CA 0.324 53.357 53.050 -0.027 0.000 0.864 123 N CB 0.766 39.234 38.487 -0.032 0.000 1.063 123 N HN 0.074 nan 8.380 nan 0.000 0.474 124 R N 1.609 122.096 120.500 -0.022 0.000 2.307 124 R HA -0.035 4.303 4.340 -0.003 0.000 0.199 124 R C 1.444 177.730 176.300 -0.022 0.000 1.000 124 R CA 0.572 56.660 56.100 -0.021 0.000 1.023 124 R CB -0.438 29.856 30.300 -0.011 0.000 0.908 124 R HN 0.698 nan 8.270 nan 0.000 0.473 125 S N -0.689 114.997 115.700 -0.024 0.000 2.575 125 S HA 0.155 4.623 4.470 -0.003 0.000 0.215 125 S C 0.941 175.508 174.600 -0.055 0.000 0.966 125 S CA -0.330 57.862 58.200 -0.013 0.000 0.911 125 S CB 0.014 63.229 63.200 0.024 0.000 0.780 125 S HN 0.051 nan 8.310 nan 0.000 0.514 126 L N 1.930 123.084 121.223 -0.114 0.000 2.417 126 L HA 0.415 4.753 4.340 -0.003 0.000 0.268 126 L C 0.185 176.990 176.870 -0.108 0.000 1.158 126 L CA -0.212 54.511 54.840 -0.195 0.000 0.819 126 L CB 0.671 42.613 42.059 -0.195 0.000 1.112 126 L HN 0.161 nan 8.230 nan 0.000 0.458 127 K N 2.081 122.420 120.400 -0.103 0.000 2.328 127 K HA 0.454 4.772 4.320 -0.003 0.000 0.246 127 K C -1.065 175.493 176.600 -0.071 0.000 0.955 127 K CA -1.267 54.983 56.287 -0.062 0.000 0.817 127 K CB 2.116 34.596 32.500 -0.033 0.000 1.208 127 K HN 0.156 nan 8.250 nan 0.000 0.432 128 L N 1.723 122.909 121.223 -0.062 0.000 2.615 128 L HA -0.032 4.306 4.340 -0.003 0.000 0.284 128 L C 1.224 178.039 176.870 -0.092 0.000 1.237 128 L CA 2.272 57.072 54.840 -0.066 0.000 0.905 128 L CB -0.364 41.661 42.059 -0.056 0.000 1.149 128 L HN 1.012 nan 8.230 nan 0.000 0.499 129 G N 2.139 110.874 108.800 -0.109 0.000 2.179 129 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.260 129 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.260 129 G C 0.295 175.001 174.900 -0.324 0.000 0.977 129 G CA 0.219 45.207 45.100 -0.186 0.000 0.641 129 G HN 0.659 nan 8.290 nan 0.000 0.533 130 D N -0.189 120.087 120.400 -0.206 0.000 2.400 130 D HA 0.461 5.099 4.640 -0.003 0.000 0.238 130 D C 0.539 176.755 176.300 -0.141 0.000 1.157 130 D CA 0.272 54.169 54.000 -0.170 0.000 0.889 130 D CB 0.210 40.977 40.800 -0.055 0.000 1.199 130 D HN 0.204 nan 8.370 nan 0.000 0.436 131 F N 0.235 120.306 119.950 0.202 0.000 2.415 131 F HA 0.346 4.871 4.527 -0.004 0.000 0.348 131 F C 0.231 176.211 175.800 0.299 0.000 1.119 131 F CA -0.946 57.217 58.000 0.272 0.000 1.069 131 F CB 1.341 40.556 39.000 0.358 0.000 1.124 131 F HN -0.135 nan 8.300 nan 0.000 0.472 132 V N 5.692 125.866 119.914 0.432 0.000 2.304 132 V HA 0.265 4.383 4.120 -0.003 0.000 0.278 132 V C 0.212 176.454 176.094 0.247 0.000 1.018 132 V CA -0.754 61.731 62.300 0.308 0.000 0.814 132 V CB 1.001 32.934 31.823 0.184 0.000 1.021 132 V HN 0.581 nan 8.190 nan 0.000 0.440 133 I N 5.274 126.005 120.570 0.268 0.000 2.668 133 I HA 0.013 4.181 4.170 -0.003 0.000 0.285 133 I C -0.015 176.095 176.117 -0.012 0.000 1.168 133 I CA -0.078 61.295 61.300 0.122 0.000 1.424 133 I CB 0.599 38.742 38.000 0.239 0.000 1.377 133 I HN 0.370 nan 8.210 nan 0.000 0.560 134 L N 8.244 129.349 121.223 -0.198 0.000 2.410 134 L HA 0.040 4.378 4.340 -0.003 0.000 0.273 134 L C 1.278 177.899 176.870 -0.416 0.000 1.144 134 L CA 0.615 55.213 54.840 -0.404 0.000 0.863 134 L CB 0.313 41.876 42.059 -0.826 0.000 1.140 134 L HN 0.605 nan 8.230 nan 0.000 0.463 135 K N -0.125 120.117 120.400 -0.264 0.000 2.380 135 K HA 0.352 4.670 4.320 -0.003 0.000 0.198 135 K C -0.115 176.457 176.600 -0.046 0.000 1.070 135 K CA -0.200 56.036 56.287 -0.084 0.000 1.040 135 K CB 0.800 33.314 32.500 0.023 0.000 0.903 135 K HN 0.468 nan 8.250 nan 0.000 0.549 136 D N 0.054 120.337 120.400 -0.195 0.000 2.725 136 D HA 0.182 4.820 4.640 -0.003 0.000 0.292 136 D C -1.710 174.595 176.300 0.008 0.000 1.288 136 D CA -0.530 53.465 54.000 -0.008 0.000 0.784 136 D CB 1.278 42.096 40.800 0.029 0.000 1.308 136 D HN 0.319 nan 8.370 nan 0.000 0.429 137 H N -0.920 118.261 119.070 0.186 0.000 3.008 137 H HA 0.657 5.211 4.556 -0.003 0.000 0.354 137 H C -1.004 174.441 175.328 0.195 0.000 1.252 137 H CA -0.959 55.210 56.048 0.203 0.000 1.117 137 H CB 1.323 31.248 29.762 0.272 0.000 1.857 137 H HN 0.257 nan 8.280 nan 0.000 0.547 138 I N 2.338 123.191 120.570 0.472 0.000 2.410 138 I HA 0.106 4.274 4.170 -0.003 0.000 0.286 138 I C -1.169 175.177 176.117 0.381 0.000 1.009 138 I CA -0.644 60.880 61.300 0.373 0.000 1.111 138 I CB 1.934 40.054 38.000 0.200 0.000 1.262 138 I HN 0.585 nan 8.210 nan 0.000 0.443 139 Y N 7.270 127.704 120.300 0.223 0.000 2.802 139 Y HA 0.307 4.856 4.550 -0.002 0.000 0.330 139 Y C 0.933 176.877 175.900 0.072 0.000 1.193 139 Y CA -0.684 57.467 58.100 0.085 0.000 1.427 139 Y CB 0.588 39.078 38.460 0.050 0.000 1.357 139 Y HN 0.640 nan 8.280 nan 0.000 0.501 140 L N 4.857 126.169 121.223 0.149 0.000 2.012 140 L HA -0.166 4.172 4.340 -0.003 0.000 0.210 140 L C -0.671 176.134 176.870 -0.108 0.000 1.073 140 L CA 1.197 56.050 54.840 0.021 0.000 0.748 140 L CB -1.695 40.386 42.059 0.037 0.000 0.891 140 L HN 0.476 nan 8.230 nan 0.000 0.431 141 P HA -0.121 nan 4.420 nan 0.000 0.217 141 P C 1.577 178.565 177.300 -0.518 0.000 1.150 141 P CA 1.632 64.578 63.100 -0.257 0.000 0.832 141 P CB -0.182 31.436 31.700 -0.138 0.000 0.787 142 G N 0.005 108.117 108.800 -1.146 0.000 2.402 142 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.216 142 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.216 142 G C 1.490 176.181 174.900 -0.349 0.000 1.162 142 G CA 0.365 44.858 45.100 -1.012 0.000 0.777 142 G HN 0.217 nan 8.290 nan 0.000 0.539 143 L N 0.699 121.790 121.223 -0.220 0.000 2.187 143 L HA -0.011 4.327 4.340 -0.003 0.000 0.213 143 L C 2.603 179.428 176.870 -0.076 0.000 1.100 143 L CA 0.905 55.699 54.840 -0.077 0.000 0.765 143 L CB -0.258 41.787 42.059 -0.022 0.000 0.904 143 L HN 0.350 nan 8.230 nan 0.000 0.437 144 G N -1.483 107.250 108.800 -0.112 0.000 3.434 144 G HA2 0.250 4.208 3.960 -0.003 0.000 0.258 144 G HA3 0.250 4.208 3.960 -0.003 0.000 0.258 144 G C 0.705 175.560 174.900 -0.074 0.000 1.128 144 G CA -0.311 44.743 45.100 -0.077 0.000 0.792 144 G HN 0.199 nan 8.290 nan 0.000 0.539 145 L N -0.396 120.775 121.223 -0.086 0.000 4.793 145 L HA -0.124 4.214 4.340 -0.003 0.000 0.404 145 L C 0.051 176.878 176.870 -0.071 0.000 1.022 145 L CA 0.261 55.064 54.840 -0.062 0.000 1.242 145 L CB -1.813 40.225 42.059 -0.035 0.000 2.049 145 L HN 0.307 nan 8.230 nan 0.000 0.637 146 N N 0.129 118.761 118.700 -0.113 0.000 2.401 146 N HA 0.167 4.905 4.740 -0.003 0.000 0.264 146 N C 0.297 175.732 175.510 -0.125 0.000 1.238 146 N CA -0.130 52.863 53.050 -0.095 0.000 0.889 146 N CB 0.122 38.563 38.487 -0.075 0.000 1.196 146 N HN 0.377 nan 8.380 nan 0.000 0.511 147 N N 1.462 120.078 118.700 -0.140 0.000 2.492 147 N HA -0.005 4.733 4.740 -0.003 0.000 0.262 147 N C 1.302 176.841 175.510 0.049 0.000 1.202 147 N CA -0.022 52.988 53.050 -0.067 0.000 0.926 147 N CB 1.028 39.504 38.487 -0.018 0.000 1.078 147 N HN 0.208 nan 8.380 nan 0.000 0.454 148 I N 3.635 124.302 120.570 0.161 0.000 2.530 148 I HA -0.218 3.950 4.170 -0.003 0.000 0.257 148 I C 1.339 177.438 176.117 -0.029 0.000 1.179 148 I CA 1.122 62.456 61.300 0.055 0.000 1.440 148 I CB 0.235 38.261 38.000 0.043 0.000 1.087 148 I HN 0.587 nan 8.210 nan 0.000 0.440 149 L N 0.200 121.405 121.223 -0.029 0.000 2.591 149 L HA 0.118 4.456 4.340 -0.003 0.000 0.228 149 L C 0.632 177.455 176.870 -0.080 0.000 1.133 149 L CA -0.412 54.364 54.840 -0.106 0.000 0.880 149 L CB 0.075 42.047 42.059 -0.145 0.000 1.033 149 L HN -0.080 nan 8.230 nan 0.000 0.450 150 V N 1.090 120.978 119.914 -0.044 0.000 2.694 150 V HA 0.382 4.500 4.120 -0.003 0.000 0.306 150 V C 0.879 176.944 176.094 -0.048 0.000 1.054 150 V CA 0.889 63.166 62.300 -0.038 0.000 1.161 150 V CB 0.157 31.964 31.823 -0.027 0.000 0.916 150 V HN 0.560 nan 8.190 nan 0.000 0.490 151 G N 5.978 114.752 108.800 -0.044 0.000 2.384 151 G HA2 0.006 3.964 3.960 -0.003 0.000 0.668 151 G HA3 0.006 3.964 3.960 -0.003 0.000 0.668 151 G C -3.092 171.777 174.900 -0.051 0.000 1.280 151 G CA -0.929 44.145 45.100 -0.043 0.000 0.992 151 G HN 0.673 nan 8.290 nan 0.000 0.512 152 P HA 0.281 nan 4.420 nan 0.000 0.265 152 P C -0.031 177.241 177.300 -0.046 0.000 1.193 152 P CA -0.171 62.905 63.100 -0.040 0.000 0.765 152 P CB 0.454 32.139 31.700 -0.025 0.000 0.823 153 N N 2.418 121.087 118.700 -0.052 0.000 2.520 153 N HA 0.008 4.746 4.740 -0.003 0.000 0.273 153 N C -0.367 175.160 175.510 0.029 0.000 1.155 153 N CA -0.038 52.993 53.050 -0.031 0.000 0.967 153 N CB 0.276 38.733 38.487 -0.050 0.000 1.092 153 N HN 0.159 nan 8.380 nan 0.000 0.457 154 Q N 2.644 122.501 119.800 0.094 0.000 2.441 154 Q HA 0.085 4.423 4.340 -0.003 0.000 0.234 154 Q C 0.236 176.353 176.000 0.194 0.000 1.078 154 Q CA -0.196 55.705 55.803 0.164 0.000 0.907 154 Q CB 0.925 29.820 28.738 0.262 0.000 1.269 154 Q HN 0.678 nan 8.270 nan 0.000 0.502 155 E N 1.376 121.625 120.200 0.082 0.000 2.265 155 E HA -0.136 4.212 4.350 -0.003 0.000 0.196 155 E C 1.360 177.944 176.600 -0.026 0.000 0.996 155 E CA 0.902 57.320 56.400 0.030 0.000 0.832 155 E CB 0.201 29.898 29.700 -0.005 0.000 0.756 155 E HN 0.597 nan 8.360 nan 0.000 0.491 156 A N 0.016 122.790 122.820 -0.078 0.000 2.070 156 A HA -0.118 4.200 4.320 -0.003 0.000 0.220 156 A C 1.687 179.027 177.584 -0.406 0.000 1.159 156 A CA 0.960 52.831 52.037 -0.276 0.000 0.656 156 A CB -0.429 18.321 19.000 -0.417 0.000 0.800 156 A HN 0.138 nan 8.150 nan 0.000 0.453 157 F N -1.366 118.571 119.950 -0.022 0.000 2.505 157 F HA 0.423 4.949 4.527 -0.003 0.000 0.289 157 F C 1.432 177.084 175.800 -0.246 0.000 1.101 157 F CA 0.743 58.714 58.000 -0.049 0.000 1.446 157 F CB 0.257 39.294 39.000 0.061 0.000 1.123 157 F HN 0.365 nan 8.300 nan 0.000 0.564 158 G N -1.158 107.530 108.800 -0.187 0.000 2.342 158 G HA2 0.338 4.296 3.960 -0.003 0.000 0.297 158 G HA3 0.338 4.296 3.960 -0.003 0.000 0.297 158 G C -1.352 173.399 174.900 -0.248 0.000 1.313 158 G CA -0.622 44.123 45.100 -0.591 0.000 0.830 158 G HN -0.152 nan 8.290 nan 0.000 0.506 159 T N -1.167 113.281 114.554 -0.176 0.000 2.849 159 T HA 0.388 4.736 4.350 -0.003 0.000 0.284 159 T C 1.765 176.503 174.700 0.064 0.000 1.004 159 T CA 0.085 62.182 62.100 -0.006 0.000 1.021 159 T CB 1.228 70.102 68.868 0.010 0.000 1.013 159 T HN 0.681 nan 8.240 nan 0.000 0.527 160 R N 1.306 121.746 120.500 -0.100 0.000 2.073 160 R HA 0.058 4.396 4.340 -0.003 0.000 0.234 160 R C -0.016 175.984 176.300 -0.500 0.000 1.134 160 R CA 1.714 57.578 56.100 -0.393 0.000 0.952 160 R CB -0.334 29.538 30.300 -0.712 0.000 0.850 160 R HN 0.556 nan 8.270 nan 0.000 0.433 161 F N 2.042 122.041 119.950 0.082 0.000 2.366 161 F HA 0.433 4.958 4.527 -0.004 0.000 0.357 161 F C -2.025 173.821 175.800 0.077 0.000 1.107 161 F CA -2.960 55.082 58.000 0.071 0.000 1.208 161 F CB 0.801 39.830 39.000 0.048 0.000 1.464 161 F HN -0.025 nan 8.300 nan 0.000 0.501 162 P HA 0.382 nan 4.420 nan 0.000 0.275 162 P C -0.378 177.010 177.300 0.147 0.000 1.227 162 P CA -0.319 62.887 63.100 0.176 0.000 0.781 162 P CB 1.095 32.916 31.700 0.203 0.000 0.906 163 A N 2.543 125.425 122.820 0.103 0.000 2.302 163 A HA 0.483 4.801 4.320 -0.003 0.000 0.285 163 A C 0.230 177.846 177.584 0.054 0.000 1.105 163 A CA -0.584 51.498 52.037 0.075 0.000 0.816 163 A CB 0.153 19.185 19.000 0.053 0.000 1.067 163 A HN 0.607 nan 8.150 nan 0.000 0.489 164 L N 2.127 123.373 121.223 0.038 0.000 3.154 164 L HA 0.129 4.467 4.340 -0.003 0.000 0.266 164 L C 1.851 178.710 176.870 -0.018 0.000 1.300 164 L CA 0.096 54.937 54.840 0.001 0.000 1.028 164 L CB 0.126 42.184 42.059 -0.003 0.000 1.412 164 L HN 0.904 nan 8.230 nan 0.000 0.564 165 S N 1.609 117.309 115.700 0.000 0.000 2.378 165 S HA -0.226 4.242 4.470 -0.003 0.000 0.221 165 S C 1.305 175.907 174.600 0.004 0.000 1.037 165 S CA 2.072 60.275 58.200 0.005 0.000 1.069 165 S CB -0.025 63.181 63.200 0.011 0.000 1.006 165 S HN 0.604 nan 8.310 nan 0.000 0.423 166 N N 0.269 118.967 118.700 -0.004 0.000 2.761 166 N HA 0.511 5.249 4.740 -0.003 0.000 0.317 166 N C 0.494 175.986 175.510 -0.030 0.000 1.546 166 N CA 0.507 53.561 53.050 0.006 0.000 1.015 166 N CB 0.338 38.832 38.487 0.012 0.000 1.343 166 N HN 0.352 nan 8.380 nan 0.000 0.504 167 A N 0.042 122.812 122.820 -0.084 0.000 1.940 167 A HA -0.133 4.185 4.320 -0.003 0.000 0.219 167 A C 0.115 177.449 177.584 -0.417 0.000 1.176 167 A CA 1.205 53.079 52.037 -0.272 0.000 0.631 167 A CB -0.538 18.227 19.000 -0.392 0.000 0.814 167 A HN 0.484 nan 8.150 nan 0.000 0.446 168 Y N 0.968 121.268 120.300 0.001 0.000 2.804 168 Y HA 0.229 4.776 4.550 -0.004 0.000 0.330 168 Y C 0.183 176.106 175.900 0.038 0.000 1.092 168 Y CA -1.353 56.758 58.100 0.017 0.000 1.315 168 Y CB 0.179 38.644 38.460 0.009 0.000 1.188 168 Y HN 0.276 nan 8.280 nan 0.000 0.512 169 D N 3.848 124.311 120.400 0.106 0.000 2.662 169 D HA -0.131 4.507 4.640 -0.003 0.000 0.237 169 D C 1.250 177.609 176.300 0.098 0.000 1.154 169 D CA 0.314 54.359 54.000 0.074 0.000 0.861 169 D CB 0.863 41.688 40.800 0.042 0.000 1.146 169 D HN 0.766 nan 8.370 nan 0.000 0.518 170 R N 3.274 123.818 120.500 0.075 0.000 2.120 170 R HA -0.151 4.187 4.340 -0.003 0.000 0.234 170 R C 0.884 177.215 176.300 0.050 0.000 1.123 170 R CA 0.931 57.074 56.100 0.072 0.000 0.975 170 R CB -0.045 30.288 30.300 0.055 0.000 0.866 170 R HN 0.324 nan 8.270 nan 0.000 0.446 171 D N 1.346 121.763 120.400 0.027 0.000 2.123 171 D HA -0.047 4.591 4.640 -0.003 0.000 0.200 171 D C 2.161 178.447 176.300 -0.024 0.000 0.976 171 D CA 0.990 54.990 54.000 0.001 0.000 0.831 171 D CB -0.083 40.711 40.800 -0.011 0.000 0.974 171 D HN 0.235 nan 8.370 nan 0.000 0.469 172 L N 0.485 121.692 121.223 -0.026 0.000 2.046 172 L HA -0.114 4.224 4.340 -0.003 0.000 0.208 172 L C 2.598 179.412 176.870 -0.094 0.000 1.077 172 L CA 1.013 55.787 54.840 -0.110 0.000 0.747 172 L CB -0.288 41.722 42.059 -0.083 0.000 0.896 172 L HN -0.056 nan 8.230 nan 0.000 0.432 173 R N 0.229 120.780 120.500 0.085 0.000 2.083 173 R HA -0.208 4.130 4.340 -0.003 0.000 0.237 173 R C 2.366 178.720 176.300 0.091 0.000 1.137 173 R CA 1.543 57.740 56.100 0.162 0.000 0.951 173 R CB -0.323 30.089 30.300 0.187 0.000 0.851 173 R HN 0.264 nan 8.270 nan 0.000 0.434 174 K N 0.843 121.273 120.400 0.049 0.000 2.032 174 K HA -0.191 4.127 4.320 -0.003 0.000 0.209 174 K C 2.107 178.712 176.600 0.009 0.000 1.048 174 K CA 1.352 57.659 56.287 0.033 0.000 0.927 174 K CB -0.175 32.336 32.500 0.017 0.000 0.712 174 K HN 0.033 nan 8.250 nan 0.000 0.441 175 L N 1.129 122.330 121.223 -0.037 0.000 2.012 175 L HA -0.138 4.200 4.340 -0.003 0.000 0.210 175 L C 2.236 179.073 176.870 -0.054 0.000 1.073 175 L CA 2.278 57.076 54.840 -0.069 0.000 0.748 175 L CB -0.929 41.050 42.059 -0.133 0.000 0.891 175 L HN 0.236 nan 8.230 nan 0.000 0.431 176 A N -1.012 121.745 122.820 -0.105 0.000 1.902 176 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 176 A C 2.279 180.072 177.584 0.348 0.000 1.181 176 A CA 2.084 54.129 52.037 0.013 0.000 0.623 176 A CB -1.217 17.645 19.000 -0.230 0.000 0.818 176 A HN 0.342 nan 8.150 nan 0.000 0.443 177 V N 0.040 120.095 119.914 0.235 0.000 2.287 177 V HA -0.372 3.746 4.120 -0.003 0.000 0.248 177 V C 2.670 178.791 176.094 0.046 0.000 1.053 177 V CA 2.431 64.826 62.300 0.158 0.000 1.027 177 V CB -1.010 30.876 31.823 0.105 0.000 0.646 177 V HN 0.671 nan 8.190 nan 0.000 0.447 178 Q N -0.625 119.194 119.800 0.031 0.000 2.084 178 Q HA -0.167 4.171 4.340 -0.003 0.000 0.202 178 Q C 2.330 178.311 176.000 -0.030 0.000 0.978 178 Q CA 1.879 57.675 55.803 -0.011 0.000 0.844 178 Q CB -0.358 28.374 28.738 -0.011 0.000 0.898 178 Q HN 0.571 nan 8.270 nan 0.000 0.426 179 V N 1.046 120.975 119.914 0.026 0.000 2.295 179 V HA -0.294 3.824 4.120 -0.003 0.000 0.246 179 V C 2.303 178.307 176.094 -0.150 0.000 1.049 179 V CA 1.837 64.160 62.300 0.038 0.000 1.024 179 V CB -1.106 30.831 31.823 0.189 0.000 0.648 179 V HN 0.415 nan 8.190 nan 0.000 0.447 180 A N -0.400 122.238 122.820 -0.302 0.000 1.908 180 A HA -0.226 4.092 4.320 -0.003 0.000 0.218 180 A C 2.221 179.307 177.584 -0.829 0.000 1.181 180 A CA 1.797 53.133 52.037 -1.169 0.000 0.627 180 A CB -0.445 17.924 19.000 -1.053 0.000 0.818 180 A HN 0.553 nan 8.150 nan 0.000 0.445 181 E N 0.012 119.980 120.200 -0.388 0.000 2.051 181 E HA -0.218 4.130 4.350 -0.003 0.000 0.192 181 E C 2.024 178.506 176.600 -0.197 0.000 0.991 181 E CA 1.548 57.801 56.400 -0.246 0.000 0.799 181 E CB -0.415 29.206 29.700 -0.133 0.000 0.748 181 E HN 0.983 nan 8.360 nan 0.000 0.449 182 E N 0.342 120.447 120.200 -0.159 0.000 2.358 182 E HA -0.083 4.265 4.350 -0.003 0.000 0.195 182 E C 0.724 177.274 176.600 -0.082 0.000 1.010 182 E CA 0.627 56.972 56.400 -0.092 0.000 0.856 182 E CB -0.226 29.442 29.700 -0.053 0.000 0.795 182 E HN 0.115 nan 8.360 nan 0.000 0.504 183 N N 0.186 118.798 118.700 -0.146 0.000 2.235 183 N HA 0.168 4.906 4.740 -0.003 0.000 0.209 183 N C 0.349 175.854 175.510 -0.009 0.000 1.122 183 N CA 0.485 53.508 53.050 -0.045 0.000 0.845 183 N CB 1.303 39.821 38.487 0.051 0.000 1.004 183 N HN 0.330 nan 8.380 nan 0.000 0.499 184 G N 1.026 109.764 108.800 -0.104 0.000 2.147 184 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.244 184 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.244 184 G C 0.197 175.131 174.900 0.058 0.000 1.005 184 G CA 0.553 45.642 45.100 -0.020 0.000 0.713 184 G HN 0.512 nan 8.290 nan 0.000 0.515 185 F N -1.945 117.963 119.950 -0.070 0.000 2.815 185 F HA 0.569 5.094 4.527 -0.003 0.000 0.335 185 F C 1.380 177.113 175.800 -0.110 0.000 1.179 185 F CA -0.214 57.736 58.000 -0.084 0.000 1.204 185 F CB -0.131 38.822 39.000 -0.078 0.000 1.050 185 F HN 0.077 nan 8.300 nan 0.000 0.510 186 G N 1.895 110.539 108.800 -0.261 0.000 2.501 186 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.220 186 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.220 186 G C 1.395 176.234 174.900 -0.102 0.000 1.114 186 G CA 1.150 46.122 45.100 -0.212 0.000 0.757 186 G HN 0.569 nan 8.290 nan 0.000 0.559 187 N N 0.537 119.210 118.700 -0.045 0.000 2.463 187 N HA 0.028 4.766 4.740 -0.003 0.000 0.181 187 N C 1.806 177.303 175.510 -0.021 0.000 1.078 187 N CA 0.254 53.278 53.050 -0.043 0.000 0.902 187 N CB -0.222 38.257 38.487 -0.014 0.000 0.970 187 N HN 0.368 nan 8.380 nan 0.000 0.451 188 L N 0.439 121.690 121.223 0.046 0.000 2.529 188 L HA 0.229 4.567 4.340 -0.003 0.000 0.223 188 L C 0.175 177.153 176.870 0.179 0.000 1.113 188 L CA 0.067 54.954 54.840 0.079 0.000 0.861 188 L CB 0.327 42.406 42.059 0.032 0.000 1.012 188 L HN -0.085 nan 8.230 nan 0.000 0.461 189 V N 0.658 120.629 119.914 0.095 0.000 2.370 189 V HA 0.283 4.401 4.120 -0.003 0.000 0.279 189 V C -0.096 176.002 176.094 0.006 0.000 1.029 189 V CA -0.536 61.879 62.300 0.191 0.000 0.870 189 V CB 0.992 32.892 31.823 0.130 0.000 0.984 189 V HN 0.179 nan 8.190 nan 0.000 0.451 190 H N 3.478 122.664 119.070 0.193 0.000 2.812 190 H HA 0.622 5.176 4.556 -0.003 0.000 0.355 190 H C -1.059 174.367 175.328 0.164 0.000 1.207 190 H CA -0.950 55.184 56.048 0.144 0.000 1.217 190 H CB 2.408 32.234 29.762 0.108 0.000 1.874 190 H HN 0.548 nan 8.280 nan 0.000 0.581 191 Q N 0.204 120.153 119.800 0.249 0.000 2.375 191 Q HA 0.599 4.937 4.340 -0.003 0.000 0.271 191 Q C -0.537 175.541 176.000 0.129 0.000 1.074 191 Q CA -1.036 54.869 55.803 0.170 0.000 0.808 191 Q CB 3.317 32.134 28.738 0.132 0.000 1.327 191 Q HN 0.882 nan 8.270 nan 0.000 0.441 192 G N 0.013 108.862 108.800 0.081 0.000 2.554 192 G HA2 0.464 4.422 3.960 -0.003 0.000 0.306 192 G HA3 0.464 4.422 3.960 -0.003 0.000 0.306 192 G C -1.603 173.315 174.900 0.029 0.000 1.320 192 G CA -0.521 44.616 45.100 0.060 0.000 0.800 192 G HN 0.330 nan 8.290 nan 0.000 0.481 193 V N 0.694 120.635 119.914 0.045 0.000 2.407 193 V HA 0.442 4.560 4.120 -0.003 0.000 0.278 193 V C -0.843 175.316 176.094 0.107 0.000 1.037 193 V CA -0.582 61.755 62.300 0.062 0.000 0.900 193 V CB 1.075 32.936 31.823 0.063 0.000 0.983 193 V HN 0.650 nan 8.190 nan 0.000 0.459 194 Y N 5.104 125.404 120.300 -0.001 0.000 2.328 194 Y HA 0.642 5.189 4.550 -0.004 0.000 0.337 194 Y C -0.289 175.658 175.900 0.078 0.000 1.008 194 Y CA -0.591 57.523 58.100 0.023 0.000 1.129 194 Y CB 1.684 40.136 38.460 -0.012 0.000 1.185 194 Y HN 0.455 nan 8.280 nan 0.000 0.476 195 V N 8.844 128.623 119.914 -0.225 0.000 2.483 195 V HA 0.428 4.546 4.120 -0.003 0.000 0.295 195 V C -0.597 175.343 176.094 -0.257 0.000 1.035 195 V CA -0.937 61.309 62.300 -0.089 0.000 0.896 195 V CB 1.455 33.252 31.823 -0.044 0.000 0.986 195 V HN 0.951 nan 8.190 nan 0.000 0.447 196 M N 6.499 126.132 119.600 0.055 0.000 2.108 196 M HA 0.439 4.917 4.480 -0.003 0.000 0.354 196 M C -0.482 175.859 176.300 0.069 0.000 1.229 196 M CA -0.247 55.123 55.300 0.117 0.000 1.081 196 M CB 0.573 33.350 32.600 0.295 0.000 1.606 196 M HN 0.805 nan 8.290 nan 0.000 0.467 197 N N 3.665 122.372 118.700 0.012 0.000 2.426 197 N HA 0.324 5.062 4.740 -0.003 0.000 0.275 197 N C 0.938 176.476 175.510 0.047 0.000 1.019 197 N CA 0.178 53.234 53.050 0.010 0.000 0.941 197 N CB 1.593 40.058 38.487 -0.037 0.000 1.123 197 N HN 0.837 nan 8.380 nan 0.000 0.486 198 G N 2.328 111.163 108.800 0.059 0.000 2.469 198 G HA2 0.105 4.063 3.960 -0.003 0.000 0.220 198 G HA3 0.105 4.063 3.960 -0.003 0.000 0.220 198 G C 0.785 175.751 174.900 0.110 0.000 1.136 198 G CA 0.792 45.947 45.100 0.092 0.000 0.759 198 G HN 1.167 nan 8.290 nan 0.000 0.562 199 G N -0.682 108.129 108.800 0.019 0.000 2.728 199 G HA2 0.015 3.973 3.960 -0.003 0.000 0.294 199 G HA3 0.015 3.973 3.960 -0.003 0.000 0.294 199 G C -1.513 173.352 174.900 -0.059 0.000 1.342 199 G CA -0.004 45.050 45.100 -0.077 0.000 0.866 199 G HN 0.362 nan 8.290 nan 0.000 0.534 200 P HA 0.327 nan 4.420 nan 0.000 0.262 200 P C 0.492 177.544 177.300 -0.413 0.000 1.304 200 P CA -0.044 62.783 63.100 -0.455 0.000 0.859 200 P CB 0.136 31.544 31.700 -0.486 0.000 1.310 201 C N 0.409 119.561 119.300 -0.248 0.000 2.601 201 C HA 0.233 4.691 4.460 -0.003 0.000 0.409 201 C C 0.861 175.713 174.990 -0.229 0.000 1.293 201 C CA -0.454 58.450 59.018 -0.190 0.000 2.101 201 C CB -1.054 26.641 27.740 -0.076 0.000 2.639 201 C HN 0.227 nan 8.230 nan 0.000 0.592 202 Y N 0.949 121.196 120.300 -0.088 0.000 2.426 202 Y HA 0.169 4.718 4.550 -0.002 0.000 0.344 202 Y C 1.026 176.895 175.900 -0.052 0.000 1.256 202 Y CA 0.246 58.306 58.100 -0.066 0.000 1.451 202 Y CB 0.404 38.833 38.460 -0.052 0.000 1.342 202 Y HN 0.605 nan 8.280 nan 0.000 0.600 203 E N 0.450 120.728 120.200 0.129 0.000 2.383 203 E HA 0.117 4.465 4.350 -0.003 0.000 0.264 203 E C 0.033 176.662 176.600 0.048 0.000 1.050 203 E CA -0.274 56.158 56.400 0.054 0.000 0.896 203 E CB 0.310 30.028 29.700 0.031 0.000 0.982 203 E HN 0.550 nan 8.360 nan 0.000 0.424 204 T N -0.208 114.360 114.554 0.024 0.000 2.813 204 T HA 0.151 4.499 4.350 -0.003 0.000 0.297 204 T C -1.763 172.941 174.700 0.006 0.000 1.036 204 T CA -1.511 60.596 62.100 0.013 0.000 1.044 204 T CB 0.757 69.629 68.868 0.006 0.000 0.993 204 T HN 0.138 nan 8.240 nan 0.000 0.535 205 P HA -0.035 nan 4.420 nan 0.000 0.216 205 P C 1.647 178.944 177.300 -0.004 0.000 1.150 205 P CA 1.513 64.609 63.100 -0.005 0.000 0.837 205 P CB -0.327 31.368 31.700 -0.009 0.000 0.786 206 A N -0.115 122.703 122.820 -0.003 0.000 1.930 206 A HA -0.223 4.095 4.320 -0.003 0.000 0.217 206 A C 2.132 179.715 177.584 -0.002 0.000 1.175 206 A CA 1.617 53.652 52.037 -0.002 0.000 0.627 206 A CB -1.132 17.867 19.000 -0.002 0.000 0.815 206 A HN 0.184 nan 8.150 nan 0.000 0.443 207 E N -0.806 119.393 120.200 -0.001 0.000 2.072 207 E HA -0.168 4.180 4.350 -0.003 0.000 0.191 207 E C 2.088 178.686 176.600 -0.004 0.000 0.985 207 E CA 1.245 57.644 56.400 -0.002 0.000 0.801 207 E CB -0.374 29.326 29.700 -0.000 0.000 0.750 207 E HN 0.673 nan 8.360 nan 0.000 0.452 208 C N 0.562 119.860 119.300 -0.003 0.000 2.413 208 C HA -0.138 4.320 4.460 -0.003 0.000 0.276 208 C C 2.893 177.879 174.990 -0.008 0.000 1.236 208 C CA 1.265 60.279 59.018 -0.007 0.000 1.735 208 C CB -1.004 26.732 27.740 -0.006 0.000 2.031 208 C HN 0.518 nan 8.230 nan 0.000 0.474 209 T N 1.087 115.638 114.554 -0.006 0.000 2.684 209 T HA -0.286 4.062 4.350 -0.003 0.000 0.267 209 T C 1.791 176.490 174.700 -0.002 0.000 1.036 209 T CA 2.001 64.099 62.100 -0.004 0.000 1.148 209 T CB -0.413 68.452 68.868 -0.004 0.000 0.863 209 T HN 0.670 nan 8.240 nan 0.000 0.436 210 M N 0.598 120.197 119.600 -0.001 0.000 2.117 210 M HA -0.052 4.426 4.480 -0.003 0.000 0.262 210 M C 2.003 178.304 176.300 0.002 0.000 1.065 210 M CA 1.685 56.986 55.300 0.001 0.000 1.114 210 M CB -0.347 32.254 32.600 0.001 0.000 1.361 210 M HN 0.207 nan 8.290 nan 0.000 0.408 211 L N 0.311 121.533 121.223 -0.002 0.000 2.083 211 L HA -0.204 4.134 4.340 -0.003 0.000 0.209 211 L C 2.562 179.431 176.870 -0.002 0.000 1.083 211 L CA 0.737 55.575 54.840 -0.004 0.000 0.752 211 L CB -0.828 41.222 42.059 -0.015 0.000 0.899 211 L HN 0.417 nan 8.230 nan 0.000 0.433 212 L N 0.221 121.442 121.223 -0.004 0.000 2.017 212 L HA -0.169 4.169 4.340 -0.003 0.000 0.208 212 L C 2.143 179.016 176.870 0.004 0.000 1.073 212 L CA 1.785 56.623 54.840 -0.002 0.000 0.745 212 L CB -0.675 41.381 42.059 -0.005 0.000 0.894 212 L HN 0.227 nan 8.230 nan 0.000 0.432 213 N N -0.676 118.027 118.700 0.004 0.000 2.453 213 N HA -0.123 4.615 4.740 -0.003 0.000 0.183 213 N C 1.662 177.179 175.510 0.012 0.000 1.041 213 N CA 1.203 54.258 53.050 0.007 0.000 0.900 213 N CB -0.289 38.201 38.487 0.006 0.000 0.961 213 N HN 0.471 nan 8.380 nan 0.000 0.443 214 M N -0.848 118.759 119.600 0.013 0.000 2.619 214 M HA 0.060 4.538 4.480 -0.003 0.000 0.251 214 M C 0.812 177.126 176.300 0.024 0.000 1.106 214 M CA 0.533 55.845 55.300 0.019 0.000 1.086 214 M CB 0.216 32.829 32.600 0.022 0.000 1.465 214 M HN 0.261 nan 8.290 nan 0.000 0.506 215 G N 0.074 108.886 108.800 0.020 0.000 2.134 215 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.209 215 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.209 215 G C -0.126 174.790 174.900 0.026 0.000 0.993 215 G CA -0.417 44.698 45.100 0.024 0.000 0.669 215 G HN 0.460 nan 8.290 nan 0.000 0.519 216 C N 0.748 120.059 119.300 0.019 0.000 2.463 216 C HA 0.568 5.026 4.460 -0.003 0.000 0.380 216 C C 1.399 176.391 174.990 0.003 0.000 1.264 216 C CA -0.255 58.771 59.018 0.013 0.000 2.161 216 C CB 1.112 28.849 27.740 -0.005 0.000 2.515 216 C HN 0.476 nan 8.230 nan 0.000 0.565 217 D N 0.186 120.590 120.400 0.006 0.000 2.394 217 D HA 0.087 4.725 4.640 -0.003 0.000 0.226 217 D C 0.403 176.693 176.300 -0.017 0.000 0.990 217 D CA 1.157 55.157 54.000 0.001 0.000 0.902 217 D CB 0.611 41.423 40.800 0.021 0.000 1.038 217 D HN 0.549 nan 8.370 nan 0.000 0.499 218 V N -1.512 118.385 119.914 -0.029 0.000 3.078 218 V HA 0.724 4.842 4.120 -0.003 0.000 0.311 218 V C -0.734 175.230 176.094 -0.217 0.000 1.138 218 V CA -0.985 61.277 62.300 -0.063 0.000 1.007 218 V CB 2.647 34.483 31.823 0.021 0.000 1.045 218 V HN -0.175 nan 8.190 nan 0.000 0.432 219 V N 1.565 121.333 119.914 -0.243 0.000 2.760 219 V HA 1.038 5.156 4.120 -0.003 0.000 0.309 219 V C 0.152 176.056 176.094 -0.316 0.000 1.077 219 V CA 0.817 62.899 62.300 -0.362 0.000 0.910 219 V CB 1.535 33.252 31.823 -0.176 0.000 1.008 219 V HN 1.773 nan 8.190 nan 0.000 0.424 220 G N 4.352 112.894 108.800 -0.430 0.000 2.682 220 G HA2 0.525 4.483 3.960 -0.003 0.000 0.303 220 G HA3 0.525 4.483 3.960 -0.003 0.000 0.303 220 G C -0.711 174.194 174.900 0.009 0.000 1.341 220 G CA -0.487 44.555 45.100 -0.096 0.000 0.784 220 G HN 0.675 nan 8.290 nan 0.000 0.497 221 M N 0.894 120.561 119.600 0.112 0.000 2.504 221 M HA 0.306 4.784 4.480 -0.003 0.000 0.370 221 M C 0.411 176.825 176.300 0.190 0.000 1.110 221 M CA -0.187 55.184 55.300 0.119 0.000 0.938 221 M CB 1.011 33.637 32.600 0.044 0.000 1.460 221 M HN 0.572 nan 8.290 nan 0.000 0.535 222 S N -2.520 113.332 115.700 0.253 0.000 2.840 222 S HA 0.742 5.210 4.470 -0.003 0.000 0.307 222 S C 0.459 175.127 174.600 0.114 0.000 1.180 222 S CA 0.221 58.552 58.200 0.218 0.000 0.846 222 S CB 2.192 65.537 63.200 0.241 0.000 1.233 222 S HN 0.211 nan 8.310 nan 0.000 0.548 223 T N 0.733 115.312 114.554 0.041 0.000 13.126 223 T HA -0.227 4.121 4.350 -0.003 0.000 0.416 223 T C 1.296 175.895 174.700 -0.169 0.000 1.468 223 T CA 1.302 63.346 62.100 -0.093 0.000 2.402 223 T CB -2.220 66.493 68.868 -0.259 0.000 2.777 223 T HN 0.727 nan 8.240 nan 0.000 0.620 224 I N 2.433 122.853 120.570 -0.249 0.000 2.145 224 I HA -0.175 3.993 4.170 -0.003 0.000 0.244 224 I C -0.671 175.145 176.117 -0.502 0.000 1.075 224 I CA 2.337 63.352 61.300 -0.475 0.000 1.332 224 I CB -1.493 36.063 38.000 -0.741 0.000 1.033 224 I HN 0.370 nan 8.210 nan 0.000 0.410 225 P HA -0.154 nan 4.420 nan 0.000 0.215 225 P C 1.348 178.551 177.300 -0.161 0.000 1.153 225 P CA 1.454 64.422 63.100 -0.220 0.000 0.853 225 P CB 0.029 31.701 31.700 -0.046 0.000 0.788 226 E N -0.733 119.392 120.200 -0.125 0.000 2.077 226 E HA -0.120 4.228 4.350 -0.003 0.000 0.193 226 E C 2.031 178.565 176.600 -0.110 0.000 0.989 226 E CA 0.965 57.303 56.400 -0.102 0.000 0.800 226 E CB -1.205 28.454 29.700 -0.068 0.000 0.746 226 E HN -0.019 nan 8.360 nan 0.000 0.452 227 V N 0.361 120.196 119.914 -0.133 0.000 2.287 227 V HA -0.263 3.855 4.120 -0.003 0.000 0.248 227 V C 2.231 178.250 176.094 -0.125 0.000 1.053 227 V CA 1.491 63.708 62.300 -0.138 0.000 1.027 227 V CB -0.488 31.247 31.823 -0.147 0.000 0.646 227 V HN 0.151 nan 8.190 nan 0.000 0.447 228 V N -0.100 119.728 119.914 -0.143 0.000 2.287 228 V HA -0.260 3.858 4.120 -0.003 0.000 0.248 228 V C 2.309 178.379 176.094 -0.039 0.000 1.053 228 V CA 1.924 64.176 62.300 -0.080 0.000 1.027 228 V CB -0.543 31.215 31.823 -0.108 0.000 0.646 228 V HN 0.396 nan 8.190 nan 0.000 0.447 229 I N 0.402 120.928 120.570 -0.074 0.000 2.286 229 I HA -0.204 3.964 4.170 -0.003 0.000 0.248 229 I C 2.671 178.785 176.117 -0.005 0.000 1.115 229 I CA 1.880 63.145 61.300 -0.058 0.000 1.392 229 I CB -1.634 36.293 38.000 -0.121 0.000 1.065 229 I HN 0.320 nan 8.210 nan 0.000 0.418 230 A N 1.014 123.813 122.820 -0.035 0.000 1.858 230 A HA -0.183 4.135 4.320 -0.003 0.000 0.216 230 A C 2.381 179.962 177.584 -0.006 0.000 1.190 230 A CA 1.217 53.239 52.037 -0.026 0.000 0.617 230 A CB -0.425 18.546 19.000 -0.049 0.000 0.827 230 A HN 0.215 nan 8.150 nan 0.000 0.443 231 R N -0.597 119.891 120.500 -0.020 0.000 2.091 231 R HA -0.147 4.191 4.340 -0.003 0.000 0.238 231 R C 2.126 178.451 176.300 0.041 0.000 1.136 231 R CA 1.563 57.655 56.100 -0.013 0.000 0.959 231 R CB -1.361 28.916 30.300 -0.039 0.000 0.856 231 R HN 0.860 nan 8.270 nan 0.000 0.437 232 H N 0.559 119.617 119.070 -0.020 0.000 2.390 232 H HA -0.133 4.422 4.556 -0.002 0.000 0.298 232 H C 1.095 176.441 175.328 0.029 0.000 1.106 232 H CA 1.909 57.959 56.048 0.003 0.000 1.297 232 H CB 0.225 29.984 29.762 -0.005 0.000 1.375 232 H HN 0.350 nan 8.280 nan 0.000 0.509 233 C N -0.563 118.750 119.300 0.022 0.000 2.589 233 C HA 0.599 5.057 4.460 -0.003 0.000 0.307 233 C C 1.503 176.496 174.990 0.006 0.000 1.328 233 C CA 0.140 59.166 59.018 0.013 0.000 1.742 233 C CB -0.721 27.125 27.740 0.176 0.000 2.037 233 C HN 0.720 nan 8.230 nan 0.000 0.592 234 G N 1.607 110.397 108.800 -0.017 0.000 2.176 234 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.252 234 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.252 234 G C -0.227 174.668 174.900 -0.009 0.000 1.024 234 G CA 0.347 45.437 45.100 -0.018 0.000 0.755 234 G HN 0.758 nan 8.290 nan 0.000 0.507 235 I N 0.300 120.866 120.570 -0.006 0.000 2.396 235 I HA 0.241 4.409 4.170 -0.003 0.000 0.292 235 I C 0.961 177.064 176.117 -0.023 0.000 0.999 235 I CA -0.553 60.742 61.300 -0.008 0.000 1.310 235 I CB 1.150 39.148 38.000 -0.004 0.000 1.404 235 I HN 0.146 nan 8.210 nan 0.000 0.496 236 Q N 3.975 123.763 119.800 -0.020 0.000 2.327 236 Q HA 0.390 4.728 4.340 -0.003 0.000 0.254 236 Q C -0.998 174.992 176.000 -0.017 0.000 0.952 236 Q CA -0.256 55.533 55.803 -0.023 0.000 0.884 236 Q CB 1.819 30.547 28.738 -0.016 0.000 1.224 236 Q HN 0.413 nan 8.270 nan 0.000 0.422 237 V N 3.600 123.500 119.914 -0.024 0.000 2.555 237 V HA 0.497 4.615 4.120 -0.003 0.000 0.302 237 V C -1.043 175.117 176.094 0.110 0.000 1.038 237 V CA -0.720 61.574 62.300 -0.010 0.000 0.887 237 V CB 1.324 33.066 31.823 -0.136 0.000 0.991 237 V HN 0.646 nan 8.190 nan 0.000 0.434 238 F N 3.911 123.838 119.950 -0.039 0.000 2.529 238 F HA 0.854 5.380 4.527 -0.003 0.000 0.320 238 F C -0.199 175.597 175.800 -0.006 0.000 1.118 238 F CA -0.359 57.617 58.000 -0.039 0.000 0.915 238 F CB 1.566 40.452 39.000 -0.191 0.000 1.161 238 F HN 0.615 nan 8.300 nan 0.000 0.445 239 A N 5.382 127.723 122.820 -0.799 0.000 2.459 239 A HA 0.768 5.086 4.320 -0.003 0.000 0.296 239 A C -2.073 175.123 177.584 -0.646 0.000 1.039 239 A CA -0.653 51.050 52.037 -0.556 0.000 0.698 239 A CB 1.484 20.406 19.000 -0.129 0.000 1.261 239 A HN 0.689 nan 8.150 nan 0.000 0.405 240 V N 0.875 120.549 119.914 -0.399 0.000 2.735 240 V HA 0.680 4.798 4.120 -0.003 0.000 0.310 240 V C 0.235 176.356 176.094 0.044 0.000 1.061 240 V CA -0.691 61.526 62.300 -0.139 0.000 0.913 240 V CB 1.996 33.819 31.823 0.001 0.000 1.005 240 V HN 0.833 nan 8.190 nan 0.000 0.428 241 S N 3.765 119.551 115.700 0.144 0.000 2.489 241 S HA 0.591 5.059 4.470 -0.003 0.000 0.291 241 S C -0.533 174.245 174.600 0.297 0.000 1.151 241 S CA -0.458 57.868 58.200 0.209 0.000 1.082 241 S CB 1.241 64.587 63.200 0.242 0.000 1.019 241 S HN 0.647 nan 8.310 nan 0.000 0.492 242 L N 4.488 125.875 121.223 0.274 0.000 2.265 242 L HA 0.437 4.775 4.340 -0.003 0.000 0.288 242 L C -0.783 176.174 176.870 0.146 0.000 1.058 242 L CA -0.589 54.414 54.840 0.273 0.000 0.809 242 L CB 1.043 43.254 42.059 0.252 0.000 1.179 242 L HN 0.384 nan 8.230 nan 0.000 0.429 243 V N 4.769 124.733 119.914 0.084 0.000 2.381 243 V HA 0.006 4.124 4.120 -0.003 0.000 0.257 243 V C 1.478 177.578 176.094 0.010 0.000 1.057 243 V CA 0.368 62.688 62.300 0.033 0.000 1.013 243 V CB 0.494 32.308 31.823 -0.014 0.000 1.069 243 V HN 0.948 nan 8.190 nan 0.000 0.484 244 T N 0.456 115.029 114.554 0.030 0.000 3.107 244 T HA 0.145 4.493 4.350 -0.003 0.000 0.249 244 T C 0.494 175.191 174.700 -0.006 0.000 1.096 244 T CA -0.055 62.054 62.100 0.015 0.000 1.012 244 T CB -0.221 68.671 68.868 0.039 0.000 0.977 244 T HN 0.723 nan 8.240 nan 0.000 0.527 245 N N 0.279 118.973 118.700 -0.009 0.000 3.171 245 N HA 0.200 4.938 4.740 -0.003 0.000 0.239 245 N C -1.850 173.641 175.510 -0.032 0.000 1.275 245 N CA -0.837 52.194 53.050 -0.032 0.000 0.920 245 N CB 0.805 39.263 38.487 -0.049 0.000 1.554 245 N HN -0.062 nan 8.380 nan 0.000 0.504 246 I N 1.350 121.894 120.570 -0.043 0.000 2.325 246 I HA 0.181 4.349 4.170 -0.003 0.000 0.291 246 I C 0.729 176.822 176.117 -0.040 0.000 1.019 246 I CA -0.313 60.963 61.300 -0.040 0.000 1.302 246 I CB 0.703 38.678 38.000 -0.041 0.000 1.401 246 I HN 0.456 nan 8.210 nan 0.000 0.485 247 S N 5.200 120.881 115.700 -0.031 0.000 2.546 247 S HA 0.149 4.617 4.470 -0.003 0.000 0.290 247 S C 0.271 174.853 174.600 -0.030 0.000 1.290 247 S CA -0.453 57.731 58.200 -0.027 0.000 1.069 247 S CB 0.661 63.850 63.200 -0.018 0.000 0.846 247 S HN 0.346 nan 8.310 nan 0.000 0.495 248 V N 5.817 125.712 119.914 -0.033 0.000 2.406 248 V HA 0.164 4.282 4.120 -0.003 0.000 0.272 248 V C 0.891 176.972 176.094 -0.021 0.000 1.043 248 V CA -0.092 62.190 62.300 -0.030 0.000 0.915 248 V CB 0.774 32.575 31.823 -0.038 0.000 0.988 248 V HN 0.829 nan 8.190 nan 0.000 0.466 249 L N 2.346 123.558 121.223 -0.018 0.000 2.585 249 L HA 0.336 4.674 4.340 -0.003 0.000 0.226 249 L C 0.388 177.251 176.870 -0.012 0.000 1.113 249 L CA 0.298 55.130 54.840 -0.013 0.000 0.876 249 L CB 0.211 42.263 42.059 -0.012 0.000 1.072 249 L HN 0.610 nan 8.230 nan 0.000 0.468 250 D N -0.369 120.023 120.400 -0.014 0.000 2.391 250 D HA 0.223 4.861 4.640 -0.003 0.000 0.245 250 D C 1.019 177.311 176.300 -0.013 0.000 1.069 250 D CA -0.447 53.545 54.000 -0.012 0.000 0.831 250 D CB 2.226 43.019 40.800 -0.013 0.000 1.204 250 D HN -0.109 nan 8.370 nan 0.000 0.503 251 V N 2.244 122.151 119.914 -0.011 0.000 2.720 251 V HA -0.099 4.019 4.120 -0.003 0.000 0.256 251 V C 1.565 177.652 176.094 -0.012 0.000 1.082 251 V CA 1.129 63.423 62.300 -0.011 0.000 1.101 251 V CB -0.624 31.194 31.823 -0.008 0.000 0.693 251 V HN 0.505 nan 8.190 nan 0.000 0.479 252 E N 0.927 121.120 120.200 -0.011 0.000 2.427 252 E HA 0.096 4.444 4.350 -0.003 0.000 0.196 252 E C 1.196 177.788 176.600 -0.014 0.000 1.028 252 E CA 0.250 56.643 56.400 -0.011 0.000 0.864 252 E CB -0.148 29.546 29.700 -0.010 0.000 0.813 252 E HN 0.631 nan 8.360 nan 0.000 0.514 253 S N 1.365 117.055 115.700 -0.016 0.000 2.589 253 S HA 0.035 4.503 4.470 -0.003 0.000 0.265 253 S C 0.718 175.305 174.600 -0.022 0.000 1.342 253 S CA -0.202 57.986 58.200 -0.020 0.000 1.005 253 S CB 0.777 63.964 63.200 -0.023 0.000 0.909 253 S HN 0.082 nan 8.310 nan 0.000 0.555 254 D N -0.329 120.057 120.400 -0.024 0.000 2.433 254 D HA 0.165 4.803 4.640 -0.003 0.000 0.211 254 D C -0.274 176.006 176.300 -0.033 0.000 1.114 254 D CA -0.053 53.932 54.000 -0.026 0.000 0.837 254 D CB 0.069 40.856 40.800 -0.022 0.000 0.984 254 D HN 0.158 nan 8.370 nan 0.000 0.505 255 L N 1.723 122.924 121.223 -0.036 0.000 2.461 255 L HA 0.272 4.610 4.340 -0.003 0.000 0.272 255 L C 0.673 177.508 176.870 -0.059 0.000 1.197 255 L CA 0.475 55.287 54.840 -0.047 0.000 0.836 255 L CB -0.069 41.963 42.059 -0.046 0.000 1.105 255 L HN 0.104 nan 8.230 nan 0.000 0.477 256 K N 1.125 121.478 120.400 -0.079 0.000 2.551 256 K HA 0.677 4.995 4.320 -0.003 0.000 0.269 256 K C -2.914 173.584 176.600 -0.170 0.000 0.949 256 K CA -1.766 54.456 56.287 -0.108 0.000 0.849 256 K CB 0.911 33.358 32.500 -0.089 0.000 1.411 256 K HN 0.180 nan 8.250 nan 0.000 0.432 257 P HA 0.105 nan 4.420 nan 0.000 0.271 257 P C -1.237 175.801 177.300 -0.437 0.000 1.226 257 P CA -0.245 62.568 63.100 -0.479 0.000 0.765 257 P CB 0.374 31.500 31.700 -0.958 0.000 0.835 258 N N 1.665 120.191 118.700 -0.291 0.000 2.448 258 N HA 0.051 4.789 4.740 -0.003 0.000 0.279 258 N C 0.653 176.135 175.510 -0.047 0.000 1.025 258 N CA -0.376 52.589 53.050 -0.142 0.000 0.898 258 N CB 0.768 39.202 38.487 -0.088 0.000 1.303 258 N HN 0.410 nan 8.380 nan 0.000 0.495 259 H N 2.668 121.721 119.070 -0.028 0.000 2.456 259 H HA -0.042 4.512 4.556 -0.002 0.000 0.296 259 H C 1.097 176.445 175.328 0.034 0.000 1.079 259 H CA 2.012 58.103 56.048 0.072 0.000 1.322 259 H CB 0.594 30.435 29.762 0.130 0.000 1.388 259 H HN 0.619 nan 8.280 nan 0.000 0.538 260 E N 0.515 120.675 120.200 -0.067 0.000 2.106 260 E HA -0.115 4.233 4.350 -0.003 0.000 0.192 260 E C 1.954 178.485 176.600 -0.115 0.000 0.984 260 E CA 1.395 57.725 56.400 -0.117 0.000 0.806 260 E CB 0.032 29.707 29.700 -0.041 0.000 0.750 260 E HN 0.706 nan 8.360 nan 0.000 0.458 261 E N -0.585 119.565 120.200 -0.084 0.000 2.152 261 E HA -0.093 4.255 4.350 -0.003 0.000 0.192 261 E C 2.071 178.626 176.600 -0.074 0.000 0.983 261 E CA 0.853 57.209 56.400 -0.073 0.000 0.818 261 E CB 0.146 29.806 29.700 -0.067 0.000 0.758 261 E HN 0.108 nan 8.360 nan 0.000 0.467 262 V N 1.754 121.620 119.914 -0.080 0.000 2.261 262 V HA -0.254 3.864 4.120 -0.003 0.000 0.246 262 V C 2.339 178.383 176.094 -0.084 0.000 1.047 262 V CA 1.499 63.771 62.300 -0.047 0.000 1.015 262 V CB -0.426 31.422 31.823 0.041 0.000 0.642 262 V HN 0.251 nan 8.190 nan 0.000 0.446 263 L N 0.002 121.112 121.223 -0.189 0.000 2.083 263 L HA -0.180 4.158 4.340 -0.003 0.000 0.209 263 L C 2.696 179.513 176.870 -0.088 0.000 1.083 263 L CA 1.601 56.344 54.840 -0.163 0.000 0.752 263 L CB -0.776 41.134 42.059 -0.248 0.000 0.899 263 L HN 0.374 nan 8.230 nan 0.000 0.433 264 A N -0.549 122.221 122.820 -0.083 0.000 1.898 264 A HA -0.182 4.136 4.320 -0.003 0.000 0.216 264 A C 2.367 179.926 177.584 -0.042 0.000 1.181 264 A CA 2.215 54.218 52.037 -0.056 0.000 0.620 264 A CB -0.886 18.081 19.000 -0.054 0.000 0.819 264 A HN 0.361 nan 8.150 nan 0.000 0.442 265 T N -0.079 114.450 114.554 -0.041 0.000 2.684 265 T HA -0.076 4.272 4.350 -0.003 0.000 0.267 265 T C 1.988 176.678 174.700 -0.016 0.000 1.036 265 T CA 1.564 63.645 62.100 -0.032 0.000 1.148 265 T CB -0.745 68.105 68.868 -0.031 0.000 0.863 265 T HN 0.603 nan 8.240 nan 0.000 0.436 266 G N 1.238 110.034 108.800 -0.005 0.000 2.476 266 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.218 266 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.218 266 G C 1.802 176.707 174.900 0.008 0.000 1.164 266 G CA 1.028 46.137 45.100 0.015 0.000 0.768 266 G HN 0.606 nan 8.290 nan 0.000 0.560 267 A N -0.304 122.509 122.820 -0.011 0.000 2.015 267 A HA 0.007 4.325 4.320 -0.003 0.000 0.219 267 A C 2.280 179.857 177.584 -0.011 0.000 1.163 267 A CA 2.130 54.159 52.037 -0.013 0.000 0.646 267 A CB -0.303 18.683 19.000 -0.023 0.000 0.806 267 A HN 0.418 nan 8.150 nan 0.000 0.448 268 Q N -0.358 119.432 119.800 -0.016 0.000 2.123 268 Q HA -0.020 4.318 4.340 -0.003 0.000 0.199 268 Q C 1.902 177.892 176.000 -0.016 0.000 0.966 268 Q CA 1.325 57.115 55.803 -0.022 0.000 0.845 268 Q CB -0.033 28.685 28.738 -0.034 0.000 0.907 268 Q HN 0.428 nan 8.270 nan 0.000 0.439 269 R N -0.717 119.784 120.500 0.001 0.000 2.334 269 R HA 0.292 4.630 4.340 -0.003 0.000 0.216 269 R C 1.630 177.982 176.300 0.087 0.000 0.905 269 R CA 0.642 56.763 56.100 0.035 0.000 1.064 269 R CB -0.089 30.234 30.300 0.038 0.000 1.046 269 R HN 0.298 nan 8.270 nan 0.000 0.508 270 A N 1.251 124.097 122.820 0.043 0.000 1.908 270 A HA -0.231 4.087 4.320 -0.003 0.000 0.218 270 A C 2.080 179.675 177.584 0.018 0.000 1.181 270 A CA 1.711 53.763 52.037 0.025 0.000 0.627 270 A CB -0.321 18.680 19.000 0.001 0.000 0.818 270 A HN 0.367 nan 8.150 nan 0.000 0.445 271 E N -0.909 119.300 120.200 0.014 0.000 2.077 271 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 271 E C 1.898 178.509 176.600 0.019 0.000 0.989 271 E CA 1.207 57.615 56.400 0.012 0.000 0.800 271 E CB -0.169 29.533 29.700 0.004 0.000 0.746 271 E HN 0.431 nan 8.360 nan 0.000 0.452 272 L N 0.700 121.931 121.223 0.014 0.000 2.046 272 L HA -0.118 4.220 4.340 -0.003 0.000 0.208 272 L C 2.400 179.291 176.870 0.035 0.000 1.077 272 L CA 1.948 56.766 54.840 -0.037 0.000 0.747 272 L CB -0.557 41.457 42.059 -0.074 0.000 0.896 272 L HN 0.288 nan 8.230 nan 0.000 0.432 273 M N -1.229 118.440 119.600 0.116 0.000 2.132 273 M HA -0.236 4.242 4.480 -0.003 0.000 0.263 273 M C 2.306 178.639 176.300 0.054 0.000 1.065 273 M CA 1.917 57.266 55.300 0.082 0.000 1.122 273 M CB -0.331 32.285 32.600 0.027 0.000 1.365 273 M HN 0.469 nan 8.290 nan 0.000 0.411 274 Q N -0.677 119.128 119.800 0.009 0.000 2.030 274 Q HA -0.225 4.113 4.340 -0.003 0.000 0.204 274 Q C 2.104 178.188 176.000 0.139 0.000 0.986 274 Q CA 2.318 58.134 55.803 0.022 0.000 0.843 274 Q CB -0.386 28.357 28.738 0.009 0.000 0.904 274 Q HN 0.618 nan 8.270 nan 0.000 0.420 275 S N -0.382 115.404 115.700 0.144 0.000 2.370 275 S HA -0.182 4.286 4.470 -0.003 0.000 0.226 275 S C 1.433 176.231 174.600 0.330 0.000 1.033 275 S CA 1.397 59.709 58.200 0.187 0.000 1.011 275 S CB -0.580 62.705 63.200 0.142 0.000 0.852 275 S HN 0.671 nan 8.310 nan 0.000 0.457 276 W N 1.249 122.647 121.300 0.163 0.000 2.355 276 W HA -0.012 4.646 4.660 -0.003 0.000 0.309 276 W C 1.652 178.334 176.519 0.271 0.000 1.206 276 W CA 0.861 58.369 57.345 0.272 0.000 1.284 276 W CB -1.185 28.433 29.460 0.263 0.000 1.145 276 W HN 0.359 nan 8.180 nan 0.000 0.502 277 F N 1.020 121.000 119.950 0.049 0.000 2.171 277 F HA -0.147 4.377 4.527 -0.004 0.000 0.300 277 F C 2.382 178.156 175.800 -0.042 0.000 1.090 277 F CA 1.956 59.895 58.000 -0.101 0.000 1.293 277 F CB -1.102 37.865 39.000 -0.055 0.000 1.013 277 F HN -0.028 nan 8.300 nan 0.000 0.486 278 E N 0.002 120.332 120.200 0.216 0.000 2.077 278 E HA -0.214 4.134 4.350 -0.003 0.000 0.193 278 E C 2.049 178.702 176.600 0.088 0.000 0.989 278 E CA 1.285 57.761 56.400 0.126 0.000 0.800 278 E CB -0.157 29.614 29.700 0.120 0.000 0.746 278 E HN 0.400 nan 8.360 nan 0.000 0.452 279 K N 0.224 120.703 120.400 0.132 0.000 2.228 279 K HA -0.016 4.302 4.320 -0.003 0.000 0.202 279 K C 2.075 178.695 176.600 0.034 0.000 1.051 279 K CA 0.515 56.867 56.287 0.108 0.000 0.960 279 K CB 0.087 32.697 32.500 0.183 0.000 0.743 279 K HN 0.122 nan 8.250 nan 0.000 0.458 280 I N 1.164 121.709 120.570 -0.042 0.000 2.163 280 I HA -0.276 3.892 4.170 -0.003 0.000 0.240 280 I C 2.206 178.216 176.117 -0.178 0.000 1.081 280 I CA 1.320 62.497 61.300 -0.205 0.000 1.353 280 I CB -0.235 37.454 38.000 -0.518 0.000 1.054 280 I HN 0.068 nan 8.210 nan 0.000 0.407 281 I N 0.620 121.101 120.570 -0.148 0.000 2.264 281 I HA -0.323 3.845 4.170 -0.003 0.000 0.248 281 I C 2.562 178.642 176.117 -0.062 0.000 1.111 281 I CA 1.500 62.737 61.300 -0.106 0.000 1.382 281 I CB -0.418 37.549 38.000 -0.055 0.000 1.060 281 I HN 0.348 nan 8.210 nan 0.000 0.418 282 E N 1.356 121.535 120.200 -0.035 0.000 2.268 282 E HA -0.199 4.149 4.350 -0.003 0.000 0.195 282 E C 1.658 178.242 176.600 -0.027 0.000 0.995 282 E CA 0.995 57.385 56.400 -0.016 0.000 0.836 282 E CB 0.202 29.905 29.700 0.006 0.000 0.763 282 E HN 0.447 nan 8.360 nan 0.000 0.491 283 K N 0.050 120.422 120.400 -0.046 0.000 2.358 283 K HA 0.198 4.516 4.320 -0.003 0.000 0.200 283 K C 0.146 176.706 176.600 -0.066 0.000 1.030 283 K CA -0.268 55.990 56.287 -0.049 0.000 1.097 283 K CB 0.554 33.026 32.500 -0.047 0.000 0.862 283 K HN 0.129 nan 8.250 nan 0.000 0.534 284 L N 3.594 124.768 121.223 -0.082 0.000 2.540 284 L HA 0.031 4.369 4.340 -0.003 0.000 0.276 284 L C -2.089 174.747 176.870 -0.057 0.000 1.212 284 L CA -1.562 53.226 54.840 -0.087 0.000 0.893 284 L CB -0.275 41.727 42.059 -0.095 0.000 1.138 284 L HN -0.156 nan 8.230 nan 0.000 0.491 285 P HA 0.026 nan 4.420 nan 0.000 0.263 285 P C -0.817 176.464 177.300 -0.031 0.000 1.195 285 P CA 0.005 63.083 63.100 -0.037 0.000 0.762 285 P CB 0.413 32.093 31.700 -0.034 0.000 0.799 286 K N 3.519 123.905 120.400 -0.023 0.000 2.240 286 K HA 0.182 4.500 4.320 -0.003 0.000 0.271 286 K C 0.018 176.610 176.600 -0.013 0.000 1.018 286 K CA -0.634 55.643 56.287 -0.017 0.000 0.874 286 K CB 0.418 32.910 32.500 -0.013 0.000 1.098 286 K HN 0.327 nan 8.250 nan 0.000 0.458 287 D N 0.000 120.393 120.400 -0.011 0.000 6.856 287 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 287 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 287 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683