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 3lk4_1_V DATA FIRST_RESID 8 DATA SEQUENCE VSDEEKVRIA AKFITHAPPG EFNEVFNDVR LLLNNDNLLR EGAAHAFAQY DATA SEQUENCE NMDQFTPVKI EGYDDQVLIT EHGDLGNGRF LDPRNKISFK FDHLRKEASD DATA SEQUENCE PQPEDTESAL KQWRDACDSA LRAYVKDHYP NGFCTVYGKS IDGQQTIIAC DATA SEQUENCE IESHQFQPKN FWNGRWRSEW KFTITPPTAQ VAAVLKIQVH YYEDGNVQLV DATA SEQUENCE SHKDIQDSVQ VSSDVQTAKE FIKIIENAEN EYQTAISENY QTMSDTTFKA DATA SEQUENCE LRRQLPVTRT KIDWNKILS 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.081 176.094 -0.022 0.000 1.182 8 V CA 0.000 62.288 62.300 -0.021 0.000 1.235 8 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 9 S N 1.312 116.997 115.700 -0.024 0.000 2.632 9 S HA 0.362 4.832 4.470 0.001 0.000 0.267 9 S C 0.629 175.213 174.600 -0.027 0.000 1.276 9 S CA -0.136 58.050 58.200 -0.023 0.000 0.998 9 S CB 1.392 64.578 63.200 -0.023 0.000 0.953 9 S HN 0.705 nan 8.310 nan 0.000 0.547 10 D N 0.965 121.350 120.400 -0.024 0.000 2.149 10 D HA -0.083 4.557 4.640 0.001 0.000 0.198 10 D C 1.814 178.096 176.300 -0.030 0.000 0.990 10 D CA 1.543 55.528 54.000 -0.025 0.000 0.839 10 D CB -0.223 40.566 40.800 -0.019 0.000 0.948 10 D HN 0.787 nan 8.370 nan 0.000 0.460 11 E N 0.037 120.220 120.200 -0.028 0.000 2.077 11 E HA -0.197 4.153 4.350 0.001 0.000 0.193 11 E C 1.876 178.451 176.600 -0.042 0.000 0.989 11 E CA 0.928 57.310 56.400 -0.030 0.000 0.800 11 E CB 0.052 29.736 29.700 -0.027 0.000 0.746 11 E HN 0.164 nan 8.360 nan 0.000 0.452 12 E N 1.436 121.609 120.200 -0.045 0.000 2.107 12 E HA -0.146 4.205 4.350 0.001 0.000 0.191 12 E C 1.637 178.189 176.600 -0.079 0.000 0.982 12 E CA 1.262 57.627 56.400 -0.058 0.000 0.809 12 E CB 0.107 29.777 29.700 -0.050 0.000 0.756 12 E HN 0.064 nan 8.360 nan 0.000 0.459 13 K N -0.199 120.161 120.400 -0.068 0.000 2.026 13 K HA -0.103 4.218 4.320 0.001 0.000 0.208 13 K C 2.162 178.703 176.600 -0.098 0.000 1.048 13 K CA 1.403 57.642 56.287 -0.081 0.000 0.929 13 K CB -0.433 32.034 32.500 -0.055 0.000 0.713 13 K HN 0.086 nan 8.250 nan 0.000 0.439 14 V N 1.824 121.694 119.914 -0.073 0.000 2.626 14 V HA -0.194 3.927 4.120 0.001 0.000 0.252 14 V C 2.415 178.458 176.094 -0.084 0.000 1.067 14 V CA 1.369 63.626 62.300 -0.072 0.000 1.081 14 V CB -0.384 31.414 31.823 -0.041 0.000 0.686 14 V HN 0.276 nan 8.190 nan 0.000 0.468 15 R N -0.180 120.270 120.500 -0.083 0.000 2.081 15 R HA -0.127 4.213 4.340 0.001 0.000 0.235 15 R C 2.191 178.393 176.300 -0.163 0.000 1.131 15 R CA 2.195 58.244 56.100 -0.086 0.000 0.960 15 R CB -0.358 29.896 30.300 -0.077 0.000 0.856 15 R HN 0.537 nan 8.270 nan 0.000 0.436 16 I N 0.792 121.222 120.570 -0.233 0.000 2.315 16 I HA -0.219 3.951 4.170 0.001 0.000 0.248 16 I C 2.570 178.356 176.117 -0.552 0.000 1.117 16 I CA 1.178 62.209 61.300 -0.449 0.000 1.404 16 I CB -0.320 37.402 38.000 -0.463 0.000 1.071 16 I HN 0.296 nan 8.210 nan 0.000 0.419 17 A N 0.741 123.380 122.820 -0.302 0.000 1.902 17 A HA -0.163 4.157 4.320 0.001 0.000 0.217 17 A C 2.549 180.046 177.584 -0.144 0.000 1.181 17 A CA 1.840 53.772 52.037 -0.176 0.000 0.623 17 A CB -0.837 18.095 19.000 -0.114 0.000 0.818 17 A HN 0.418 nan 8.150 nan 0.000 0.443 18 A N -0.136 122.587 122.820 -0.162 0.000 1.877 18 A HA -0.180 4.141 4.320 0.001 0.000 0.216 18 A C 2.132 179.623 177.584 -0.156 0.000 1.186 18 A CA 2.075 54.005 52.037 -0.177 0.000 0.620 18 A CB -0.527 18.397 19.000 -0.127 0.000 0.822 18 A HN 0.574 nan 8.150 nan 0.000 0.443 19 K N -1.363 118.931 120.400 -0.178 0.000 2.020 19 K HA -0.204 4.116 4.320 0.001 0.000 0.212 19 K C 1.740 178.256 176.600 -0.140 0.000 1.050 19 K CA 1.995 58.145 56.287 -0.228 0.000 0.929 19 K CB -0.397 31.983 32.500 -0.201 0.000 0.714 19 K HN 0.309 nan 8.250 nan 0.000 0.443 20 F N 1.416 121.305 119.950 -0.101 0.000 2.069 20 F HA -0.179 4.348 4.527 0.001 0.000 0.298 20 F C 2.283 178.027 175.800 -0.092 0.000 1.113 20 F CA 0.972 58.940 58.000 -0.052 0.000 1.214 20 F CB -0.850 38.111 39.000 -0.065 0.000 0.978 20 F HN 0.046 nan 8.300 nan 0.000 0.474 21 I N -0.091 120.521 120.570 0.070 0.000 2.264 21 I HA -0.317 3.853 4.170 0.001 0.000 0.248 21 I C 2.319 178.445 176.117 0.016 0.000 1.111 21 I CA 1.956 63.226 61.300 -0.050 0.000 1.382 21 I CB -0.728 37.242 38.000 -0.050 0.000 1.060 21 I HN 0.236 nan 8.210 nan 0.000 0.418 22 T N -3.571 110.987 114.554 0.008 0.000 3.085 22 T HA -0.096 4.254 4.350 0.001 0.000 0.263 22 T C 1.170 175.987 174.700 0.195 0.000 1.127 22 T CA 0.834 63.005 62.100 0.117 0.000 1.103 22 T CB -0.548 68.283 68.868 -0.063 0.000 0.921 22 T HN 0.485 nan 8.240 nan 0.000 0.510 23 H N 0.715 119.909 119.070 0.207 0.000 2.505 23 H HA 0.650 5.206 4.556 0.000 0.000 0.286 23 H C 0.981 176.385 175.328 0.127 0.000 1.072 23 H CA -0.666 55.483 56.048 0.168 0.000 1.141 23 H CB 0.220 30.061 29.762 0.133 0.000 1.550 23 H HN 0.468 nan 8.280 nan 0.000 0.547 24 A N 2.957 125.917 122.820 0.233 0.000 2.546 24 A HA 0.111 4.431 4.320 0.001 0.000 0.243 24 A C -1.869 175.865 177.584 0.249 0.000 1.063 24 A CA -1.039 51.068 52.037 0.116 0.000 0.757 24 A CB 0.080 19.030 19.000 -0.082 0.000 0.991 24 A HN 0.178 nan 8.150 nan 0.000 0.503 25 P HA 0.237 nan 4.420 nan 0.000 0.273 25 P C -2.756 174.667 177.300 0.206 0.000 1.250 25 P CA -1.444 61.724 63.100 0.113 0.000 0.793 25 P CB -0.575 31.098 31.700 -0.045 0.000 1.011 26 P HA 0.085 nan 4.420 nan 0.000 0.268 26 P C 1.039 178.256 177.300 -0.137 0.000 1.204 26 P CA 1.109 64.343 63.100 0.224 0.000 0.768 26 P CB -0.162 31.781 31.700 0.405 0.000 0.842 27 G N 2.621 111.056 108.800 -0.608 0.000 2.179 27 G HA2 -0.293 3.668 3.960 0.001 0.000 0.260 27 G HA3 -0.293 3.668 3.960 0.001 0.000 0.260 27 G C 0.445 175.080 174.900 -0.441 0.000 0.977 27 G CA 0.067 44.371 45.100 -1.327 0.000 0.641 27 G HN 0.600 nan 8.290 nan 0.000 0.533 28 E N -0.971 119.138 120.200 -0.151 0.000 2.734 28 E HA 0.357 4.707 4.350 0.001 0.000 0.211 28 E C 1.300 177.871 176.600 -0.048 0.000 0.991 28 E CA -0.679 55.672 56.400 -0.081 0.000 1.065 28 E CB 0.177 29.828 29.700 -0.082 0.000 1.047 28 E HN 0.387 nan 8.360 nan 0.000 0.470 29 F N 2.409 122.267 119.950 -0.154 0.000 2.091 29 F HA -0.285 4.242 4.527 0.001 0.000 0.299 29 F C 1.629 177.369 175.800 -0.101 0.000 1.103 29 F CA 1.825 59.674 58.000 -0.251 0.000 1.228 29 F CB 0.091 38.870 39.000 -0.369 0.000 0.984 29 F HN 0.031 nan 8.300 nan 0.000 0.477 30 N N 0.502 119.233 118.700 0.053 0.000 2.120 30 N HA -0.148 4.592 4.740 0.001 0.000 0.188 30 N C 1.653 177.156 175.510 -0.013 0.000 1.024 30 N CA 1.566 54.641 53.050 0.041 0.000 0.852 30 N CB -0.517 38.018 38.487 0.081 0.000 1.003 30 N HN 0.336 nan 8.380 nan 0.000 0.424 31 E N 0.250 120.419 120.200 -0.051 0.000 2.051 31 E HA -0.051 4.299 4.350 0.001 0.000 0.192 31 E C 2.076 178.606 176.600 -0.116 0.000 0.991 31 E CA 0.516 56.877 56.400 -0.065 0.000 0.799 31 E CB -0.419 29.241 29.700 -0.067 0.000 0.748 31 E HN 0.054 nan 8.360 nan 0.000 0.449 32 V N 0.635 120.442 119.914 -0.178 0.000 2.358 32 V HA -0.215 3.906 4.120 0.001 0.000 0.246 32 V C 1.974 177.928 176.094 -0.233 0.000 1.047 32 V CA 1.692 63.861 62.300 -0.218 0.000 1.035 32 V CB -0.510 31.166 31.823 -0.245 0.000 0.658 32 V HN 0.233 nan 8.190 nan 0.000 0.452 33 F N 1.848 121.513 119.950 -0.475 0.000 2.091 33 F HA -0.227 4.300 4.527 0.000 0.000 0.299 33 F C 2.364 178.054 175.800 -0.183 0.000 1.103 33 F CA 2.113 59.873 58.000 -0.398 0.000 1.228 33 F CB -0.421 38.268 39.000 -0.519 0.000 0.984 33 F HN 0.180 nan 8.300 nan 0.000 0.477 34 N N 0.679 119.284 118.700 -0.159 0.000 2.142 34 N HA -0.170 4.570 4.740 0.001 0.000 0.186 34 N C 1.471 176.852 175.510 -0.214 0.000 1.023 34 N CA 1.553 54.493 53.050 -0.183 0.000 0.852 34 N CB -0.670 37.801 38.487 -0.026 0.000 0.998 34 N HN 0.351 nan 8.380 nan 0.000 0.424 35 D N 0.775 121.072 120.400 -0.172 0.000 2.106 35 D HA -0.116 4.524 4.640 0.001 0.000 0.191 35 D C 2.154 178.356 176.300 -0.162 0.000 0.997 35 D CA 0.771 54.683 54.000 -0.148 0.000 0.834 35 D CB -0.561 40.154 40.800 -0.142 0.000 0.956 35 D HN -0.002 nan 8.370 nan 0.000 0.448 36 V N 0.967 120.763 119.914 -0.198 0.000 2.287 36 V HA -0.243 3.877 4.120 0.001 0.000 0.248 36 V C 2.588 178.540 176.094 -0.236 0.000 1.053 36 V CA 1.780 63.985 62.300 -0.158 0.000 1.027 36 V CB -0.490 31.250 31.823 -0.138 0.000 0.646 36 V HN 0.179 nan 8.190 nan 0.000 0.447 37 R N -0.176 120.069 120.500 -0.424 0.000 2.091 37 R HA -0.140 4.200 4.340 0.001 0.000 0.238 37 R C 2.240 178.420 176.300 -0.200 0.000 1.136 37 R CA 1.657 57.523 56.100 -0.390 0.000 0.959 37 R CB -0.243 29.705 30.300 -0.588 0.000 0.856 37 R HN 0.474 nan 8.270 nan 0.000 0.437 38 L N 0.498 121.621 121.223 -0.167 0.000 2.109 38 L HA -0.132 4.208 4.340 0.001 0.000 0.207 38 L C 2.409 179.235 176.870 -0.073 0.000 1.086 38 L CA 0.782 55.563 54.840 -0.098 0.000 0.760 38 L CB -0.315 41.697 42.059 -0.080 0.000 0.910 38 L HN 0.234 nan 8.230 nan 0.000 0.437 39 L N -0.660 120.520 121.223 -0.072 0.000 2.056 39 L HA -0.220 4.120 4.340 0.001 0.000 0.207 39 L C 2.506 179.354 176.870 -0.037 0.000 1.078 39 L CA 0.832 55.648 54.840 -0.039 0.000 0.749 39 L CB -0.404 41.647 42.059 -0.013 0.000 0.901 39 L HN 0.215 nan 8.230 nan 0.000 0.433 40 L N 0.322 121.513 121.223 -0.054 0.000 2.093 40 L HA -0.113 4.227 4.340 0.001 0.000 0.208 40 L C 1.091 177.935 176.870 -0.043 0.000 1.085 40 L CA 1.110 55.920 54.840 -0.050 0.000 0.755 40 L CB -0.574 41.445 42.059 -0.066 0.000 0.904 40 L HN 0.431 nan 8.230 nan 0.000 0.435 41 N N 1.258 119.928 118.700 -0.050 0.000 2.714 41 N HA -0.277 4.463 4.740 0.001 0.000 0.252 41 N C -0.723 174.771 175.510 -0.026 0.000 1.014 41 N CA 0.911 53.939 53.050 -0.037 0.000 0.735 41 N CB -1.557 36.913 38.487 -0.028 0.000 0.924 41 N HN 0.605 nan 8.380 nan 0.000 0.540 42 N N 0.250 118.935 118.700 -0.026 0.000 2.969 42 N HA 0.134 4.874 4.740 0.001 0.000 0.230 42 N C -0.302 175.207 175.510 -0.002 0.000 1.397 42 N CA -0.389 52.654 53.050 -0.012 0.000 0.762 42 N CB 0.567 39.046 38.487 -0.013 0.000 1.495 42 N HN -0.000 nan 8.380 nan 0.000 0.583 43 D N 1.097 121.502 120.400 0.009 0.000 2.149 43 D HA -0.085 4.555 4.640 0.001 0.000 0.198 43 D C 1.189 177.517 176.300 0.047 0.000 0.990 43 D CA 1.250 55.270 54.000 0.033 0.000 0.839 43 D CB 0.274 41.099 40.800 0.042 0.000 0.948 43 D HN 0.629 nan 8.370 nan 0.000 0.460 44 N N -0.023 118.696 118.700 0.033 0.000 2.058 44 N HA -0.140 4.601 4.740 0.001 0.000 0.191 44 N C 1.745 177.274 175.510 0.032 0.000 1.037 44 N CA 0.447 53.518 53.050 0.034 0.000 0.848 44 N CB -0.128 38.373 38.487 0.023 0.000 1.021 44 N HN 0.016 nan 8.380 nan 0.000 0.422 45 L N 1.026 122.260 121.223 0.018 0.000 2.043 45 L HA -0.112 4.228 4.340 0.001 0.000 0.212 45 L C 1.955 178.835 176.870 0.016 0.000 1.075 45 L CA 1.384 56.230 54.840 0.011 0.000 0.752 45 L CB -0.693 41.364 42.059 -0.004 0.000 0.891 45 L HN 0.212 nan 8.230 nan 0.000 0.432 46 L N -0.514 120.723 121.223 0.023 0.000 2.046 46 L HA -0.179 4.161 4.340 0.001 0.000 0.208 46 L C 2.729 179.646 176.870 0.078 0.000 1.077 46 L CA 1.922 56.783 54.840 0.035 0.000 0.747 46 L CB -0.695 41.392 42.059 0.046 0.000 0.896 46 L HN 0.313 nan 8.230 nan 0.000 0.432 47 R N 0.022 120.588 120.500 0.110 0.000 2.073 47 R HA -0.194 4.146 4.340 0.001 0.000 0.234 47 R C 2.325 178.683 176.300 0.097 0.000 1.134 47 R CA 1.916 58.100 56.100 0.140 0.000 0.952 47 R CB -0.574 29.797 30.300 0.120 0.000 0.850 47 R HN 0.604 nan 8.270 nan 0.000 0.433 48 E N -0.967 119.271 120.200 0.064 0.000 2.299 48 E HA -0.036 4.314 4.350 0.001 0.000 0.193 48 E C 1.148 177.777 176.600 0.049 0.000 0.998 48 E CA 1.346 57.778 56.400 0.052 0.000 0.851 48 E CB 0.119 29.841 29.700 0.037 0.000 0.795 48 E HN 0.466 nan 8.360 nan 0.000 0.492 49 G N -0.155 108.667 108.800 0.037 0.000 3.062 49 G HA2 0.338 4.298 3.960 0.001 0.000 0.228 49 G HA3 0.338 4.298 3.960 0.001 0.000 0.228 49 G C 0.986 175.915 174.900 0.048 0.000 1.094 49 G CA 0.388 45.513 45.100 0.042 0.000 0.782 49 G HN 0.295 nan 8.290 nan 0.000 0.541 50 A N -0.013 122.773 122.820 -0.058 0.000 2.603 50 A HA 0.744 5.064 4.320 0.001 0.000 0.277 50 A C 1.946 179.209 177.584 -0.535 0.000 1.158 50 A CA 1.077 52.922 52.037 -0.319 0.000 0.962 50 A CB 0.065 18.897 19.000 -0.280 0.000 1.189 50 A HN 0.441 nan 8.150 nan 0.000 0.552 51 A N 0.955 123.657 122.820 -0.197 0.000 1.908 51 A HA -0.224 4.096 4.320 0.001 0.000 0.218 51 A C 2.004 179.467 177.584 -0.202 0.000 1.181 51 A CA 1.845 53.825 52.037 -0.094 0.000 0.627 51 A CB -1.054 18.000 19.000 0.090 0.000 0.818 51 A HN 0.869 nan 8.150 nan 0.000 0.445 52 H N -1.120 117.869 119.070 -0.134 0.000 2.456 52 H HA 0.082 4.639 4.556 0.001 0.000 0.296 52 H C 1.993 177.223 175.328 -0.164 0.000 1.079 52 H CA 1.359 57.339 56.048 -0.113 0.000 1.322 52 H CB -0.746 28.965 29.762 -0.085 0.000 1.388 52 H HN 0.410 nan 8.280 nan 0.000 0.538 53 A N 1.172 123.438 122.820 -0.924 0.000 1.972 53 A HA -0.071 4.250 4.320 0.001 0.000 0.219 53 A C 1.962 179.402 177.584 -0.239 0.000 1.169 53 A CA 1.124 52.786 52.037 -0.624 0.000 0.635 53 A CB -0.893 17.682 19.000 -0.708 0.000 0.810 53 A HN 0.287 nan 8.150 nan 0.000 0.446 54 F N 0.208 120.147 119.950 -0.018 0.000 2.113 54 F HA 0.018 4.545 4.527 0.000 0.000 0.297 54 F C 2.790 178.520 175.800 -0.116 0.000 1.103 54 F CA 0.593 58.589 58.000 -0.006 0.000 1.248 54 F CB -1.116 37.873 39.000 -0.019 0.000 0.999 54 F HN 0.231 nan 8.300 nan 0.000 0.475 55 A N -0.282 122.411 122.820 -0.213 0.000 1.877 55 A HA -0.250 4.071 4.320 0.001 0.000 0.216 55 A C 2.242 179.789 177.584 -0.062 0.000 1.186 55 A CA 1.750 53.436 52.037 -0.585 0.000 0.620 55 A CB -1.081 17.572 19.000 -0.578 0.000 0.822 55 A HN 0.456 nan 8.150 nan 0.000 0.443 56 Q N -1.798 118.007 119.800 0.008 0.000 2.077 56 Q HA -0.271 4.070 4.340 0.001 0.000 0.206 56 Q C 1.970 178.033 176.000 0.105 0.000 0.989 56 Q CA 2.307 58.152 55.803 0.070 0.000 0.853 56 Q CB -0.375 28.420 28.738 0.095 0.000 0.907 56 Q HN 0.768 nan 8.270 nan 0.000 0.418 57 Y N 1.336 121.661 120.300 0.043 0.000 2.097 57 Y HA -0.280 4.271 4.550 0.001 0.000 0.282 57 Y C 1.952 177.888 175.900 0.061 0.000 1.152 57 Y CA 2.162 60.309 58.100 0.078 0.000 1.136 57 Y CB -0.313 38.243 38.460 0.160 0.000 0.975 57 Y HN 0.250 nan 8.280 nan 0.000 0.498 58 N N 0.042 118.828 118.700 0.144 0.000 2.120 58 N HA -0.201 4.539 4.740 0.001 0.000 0.188 58 N C 1.862 177.379 175.510 0.012 0.000 1.024 58 N CA 2.096 55.202 53.050 0.093 0.000 0.852 58 N CB -0.459 38.217 38.487 0.316 0.000 1.003 58 N HN 0.484 nan 8.380 nan 0.000 0.424 59 M N 0.185 119.819 119.600 0.057 0.000 2.254 59 M HA -0.080 4.400 4.480 0.001 0.000 0.265 59 M C 1.512 177.885 176.300 0.122 0.000 1.066 59 M CA 0.955 56.311 55.300 0.093 0.000 1.123 59 M CB -0.126 32.548 32.600 0.123 0.000 1.388 59 M HN 0.023 nan 8.290 nan 0.000 0.425 60 D N 0.140 120.532 120.400 -0.014 0.000 2.178 60 D HA -0.132 4.508 4.640 0.001 0.000 0.202 60 D C 1.712 177.860 176.300 -0.254 0.000 0.974 60 D CA 1.078 55.009 54.000 -0.114 0.000 0.841 60 D CB 0.228 40.954 40.800 -0.124 0.000 0.953 60 D HN 0.322 nan 8.370 nan 0.000 0.478 61 Q N -0.449 119.208 119.800 -0.239 0.000 2.319 61 Q HA 0.058 4.398 4.340 0.001 0.000 0.202 61 Q C 0.313 176.318 176.000 0.009 0.000 0.896 61 Q CA -0.252 55.404 55.803 -0.244 0.000 0.942 61 Q CB 0.260 28.762 28.738 -0.394 0.000 1.083 61 Q HN 0.449 nan 8.270 nan 0.000 0.510 62 F N 1.356 121.280 119.950 -0.043 0.000 3.027 62 F HA -0.238 4.289 4.527 0.000 0.000 0.276 62 F C -0.095 175.711 175.800 0.010 0.000 0.967 62 F CA -0.091 57.916 58.000 0.012 0.000 0.929 62 F CB -1.904 37.145 39.000 0.083 0.000 0.873 62 F HN -0.110 nan 8.300 nan 0.000 0.787 63 T N 2.885 117.512 114.554 0.122 0.000 2.778 63 T HA 0.050 4.400 4.350 0.001 0.000 0.282 63 T C -1.712 172.988 174.700 0.000 0.000 0.983 63 T CA -0.458 61.682 62.100 0.067 0.000 1.193 63 T CB 0.504 69.391 68.868 0.030 0.000 0.938 63 T HN 0.111 nan 8.240 nan 0.000 0.523 64 P HA 0.406 nan 4.420 nan 0.000 0.279 64 P C -0.746 176.453 177.300 -0.169 0.000 1.239 64 P CA -0.443 62.573 63.100 -0.141 0.000 0.789 64 P CB 1.226 32.782 31.700 -0.239 0.000 0.933 65 V N 2.940 122.708 119.914 -0.244 0.000 2.789 65 V HA 0.484 4.604 4.120 0.001 0.000 0.311 65 V C -0.590 175.353 176.094 -0.251 0.000 1.073 65 V CA -1.065 61.136 62.300 -0.165 0.000 0.921 65 V CB 2.329 34.116 31.823 -0.060 0.000 1.009 65 V HN 0.424 nan 8.190 nan 0.000 0.426 66 K N 6.010 126.310 120.400 -0.166 0.000 2.227 66 K HA 0.575 4.895 4.320 0.001 0.000 0.280 66 K C -0.962 175.549 176.600 -0.148 0.000 1.041 66 K CA -0.125 56.069 56.287 -0.155 0.000 0.905 66 K CB 0.814 33.266 32.500 -0.080 0.000 1.068 66 K HN 0.637 nan 8.250 nan 0.000 0.470 67 I N 3.704 124.174 120.570 -0.166 0.000 2.354 67 I HA 0.179 4.349 4.170 0.001 0.000 0.292 67 I C 0.251 176.397 176.117 0.047 0.000 0.989 67 I CA -1.000 60.226 61.300 -0.122 0.000 1.188 67 I CB 1.641 39.472 38.000 -0.281 0.000 1.342 67 I HN 0.718 nan 8.210 nan 0.000 0.457 68 E N 5.173 125.407 120.200 0.056 0.000 2.493 68 E HA 0.170 4.521 4.350 0.001 0.000 0.255 68 E C 1.026 177.680 176.600 0.091 0.000 0.999 68 E CA 0.929 57.364 56.400 0.060 0.000 0.934 68 E CB 0.329 30.052 29.700 0.039 0.000 0.940 68 E HN 0.900 nan 8.360 nan 0.000 0.473 69 G N 3.559 112.354 108.800 -0.008 0.000 2.194 69 G HA2 -0.268 3.692 3.960 0.001 0.000 0.236 69 G HA3 -0.268 3.692 3.960 0.001 0.000 0.236 69 G C -0.682 173.977 174.900 -0.403 0.000 0.987 69 G CA 0.197 45.179 45.100 -0.198 0.000 0.635 69 G HN 0.512 nan 8.290 nan 0.000 0.520 70 Y N 1.482 121.758 120.300 -0.041 0.000 2.338 70 Y HA 0.576 5.126 4.550 0.000 0.000 0.333 70 Y C 0.011 175.887 175.900 -0.039 0.000 0.968 70 Y CA -1.338 56.737 58.100 -0.041 0.000 1.123 70 Y CB 1.408 39.833 38.460 -0.060 0.000 1.165 70 Y HN -0.011 nan 8.280 nan 0.000 0.452 71 D N 2.479 122.935 120.400 0.094 0.000 2.360 71 D HA 0.114 4.755 4.640 0.001 0.000 0.242 71 D C -0.090 176.260 176.300 0.083 0.000 1.184 71 D CA 0.705 54.746 54.000 0.068 0.000 0.930 71 D CB 0.377 41.205 40.800 0.046 0.000 1.161 71 D HN 0.520 nan 8.370 nan 0.000 0.447 72 D N -0.340 120.117 120.400 0.096 0.000 11.016 72 D HA -0.179 4.461 4.640 0.001 0.000 0.364 72 D C -0.557 175.760 176.300 0.029 0.000 3.104 72 D CA 0.714 54.799 54.000 0.143 0.000 2.596 72 D CB 0.262 41.148 40.800 0.143 0.000 1.138 72 D HN 0.389 nan 8.370 nan 0.000 0.943 73 Q N -1.128 118.633 119.800 -0.065 0.000 2.576 73 Q HA 0.789 5.129 4.340 0.001 0.000 0.249 73 Q C -0.563 175.286 176.000 -0.251 0.000 1.041 73 Q CA -0.973 54.633 55.803 -0.328 0.000 0.928 73 Q CB 2.271 30.536 28.738 -0.789 0.000 1.302 73 Q HN 0.325 nan 8.270 nan 0.000 0.504 74 V N 0.785 120.524 119.914 -0.293 0.000 2.876 74 V HA 0.486 4.606 4.120 0.001 0.000 0.312 74 V C -1.517 174.484 176.094 -0.155 0.000 1.085 74 V CA -0.822 61.372 62.300 -0.177 0.000 0.945 74 V CB 1.784 33.517 31.823 -0.150 0.000 1.017 74 V HN 0.556 nan 8.190 nan 0.000 0.428 75 L N 5.639 126.816 121.223 -0.077 0.000 2.305 75 L HA 0.454 4.794 4.340 0.001 0.000 0.281 75 L C -0.486 176.334 176.870 -0.084 0.000 1.085 75 L CA -0.631 54.168 54.840 -0.069 0.000 0.813 75 L CB 1.392 43.411 42.059 -0.067 0.000 1.157 75 L HN 0.491 nan 8.230 nan 0.000 0.436 76 I N 3.161 123.598 120.570 -0.222 0.000 2.421 76 I HA 0.144 4.314 4.170 0.001 0.000 0.291 76 I C 0.682 176.696 176.117 -0.172 0.000 1.089 76 I CA 0.589 61.615 61.300 -0.455 0.000 1.354 76 I CB 0.645 38.122 38.000 -0.872 0.000 1.413 76 I HN 0.661 nan 8.210 nan 0.000 0.513 77 T N 1.274 115.808 114.554 -0.034 0.000 2.864 77 T HA 0.411 4.761 4.350 0.001 0.000 0.299 77 T C 0.849 175.577 174.700 0.048 0.000 1.166 77 T CA -0.599 61.519 62.100 0.029 0.000 1.007 77 T CB 1.262 70.081 68.868 -0.082 0.000 1.219 77 T HN 0.614 nan 8.240 nan 0.000 0.506 78 E N 0.152 120.273 120.200 -0.131 0.000 2.209 78 E HA -0.239 4.111 4.350 0.001 0.000 0.196 78 E C 1.222 177.616 176.600 -0.344 0.000 0.993 78 E CA 1.355 57.627 56.400 -0.214 0.000 0.819 78 E CB -0.530 28.973 29.700 -0.329 0.000 0.745 78 E HN 0.727 nan 8.360 nan 0.000 0.477 79 H N 0.125 119.013 119.070 -0.303 0.000 2.546 79 H HA 0.091 4.647 4.556 0.001 0.000 0.277 79 H C 1.856 176.809 175.328 -0.624 0.000 1.004 79 H CA 1.178 56.850 56.048 -0.627 0.000 1.231 79 H CB 0.279 29.337 29.762 -1.174 0.000 1.382 79 H HN 0.434 nan 8.280 nan 0.000 0.580 80 G N 0.133 108.826 108.800 -0.178 0.000 3.159 80 G HA2 -0.091 3.870 3.960 0.001 0.000 0.232 80 G HA3 -0.091 3.870 3.960 0.001 0.000 0.232 80 G C 0.083 174.993 174.900 0.016 0.000 1.116 80 G CA -0.225 44.973 45.100 0.164 0.000 0.767 80 G HN 0.116 nan 8.290 nan 0.000 0.547 81 D N 1.026 121.325 120.400 -0.168 0.000 2.346 81 D HA 0.108 4.748 4.640 0.001 0.000 0.260 81 D C 1.136 177.156 176.300 -0.468 0.000 1.252 81 D CA -0.098 53.504 54.000 -0.663 0.000 0.895 81 D CB 0.740 41.321 40.800 -0.364 0.000 1.097 81 D HN 0.070 nan 8.370 nan 0.000 0.489 82 L N 3.214 124.103 121.223 -0.557 0.000 2.667 82 L HA 0.278 4.619 4.340 0.001 0.000 0.232 82 L C 1.371 178.088 176.870 -0.255 0.000 1.138 82 L CA 0.063 54.721 54.840 -0.303 0.000 0.921 82 L CB -0.475 41.441 42.059 -0.239 0.000 1.180 82 L HN 0.660 nan 8.230 nan 0.000 0.487 83 G N 0.778 109.392 108.800 -0.310 0.000 2.860 83 G HA2 -0.356 3.604 3.960 0.001 0.000 0.553 83 G HA3 -0.356 3.604 3.960 0.001 0.000 0.553 83 G C 0.340 175.154 174.900 -0.145 0.000 1.439 83 G CA 0.023 45.011 45.100 -0.187 0.000 0.879 83 G HN 0.499 nan 8.290 nan 0.000 0.545 84 N N -1.234 117.423 118.700 -0.072 0.000 2.713 84 N HA 0.054 4.794 4.740 0.001 0.000 0.251 84 N C 1.852 177.352 175.510 -0.016 0.000 1.117 84 N CA 3.150 56.179 53.050 -0.035 0.000 0.770 84 N CB -1.054 37.410 38.487 -0.039 0.000 1.137 84 N HN 2.742 nan 8.380 nan 0.000 0.566 85 G N -1.520 107.274 108.800 -0.010 0.000 2.143 85 G HA2 -0.343 3.618 3.960 0.001 0.000 0.249 85 G HA3 -0.343 3.618 3.960 0.001 0.000 0.249 85 G C 0.046 174.970 174.900 0.039 0.000 0.981 85 G CA 0.572 45.719 45.100 0.079 0.000 0.665 85 G HN 0.629 nan 8.290 nan 0.000 0.528 86 R N -1.100 119.320 120.500 -0.133 0.000 2.604 86 R HA 0.756 5.096 4.340 0.001 0.000 0.287 86 R C -0.798 175.217 176.300 -0.476 0.000 0.970 86 R CA -0.603 55.378 56.100 -0.198 0.000 0.946 86 R CB 1.052 31.262 30.300 -0.150 0.000 1.127 86 R HN 0.085 nan 8.270 nan 0.000 0.473 87 F N 1.134 120.701 119.950 -0.639 0.000 2.561 87 F HA 0.380 4.907 4.527 0.001 0.000 0.321 87 F C -0.153 175.294 175.800 -0.589 0.000 1.065 87 F CA -1.021 56.585 58.000 -0.658 0.000 0.934 87 F CB 1.596 40.128 39.000 -0.781 0.000 1.215 87 F HN 0.081 nan 8.300 nan 0.000 0.471 88 L N 2.691 123.914 121.223 -0.001 0.000 2.289 88 L HA 0.366 4.706 4.340 0.001 0.000 0.285 88 L C -1.035 176.001 176.870 0.276 0.000 1.049 88 L CA -0.181 54.732 54.840 0.122 0.000 0.804 88 L CB 1.143 43.291 42.059 0.147 0.000 1.195 88 L HN 0.606 nan 8.230 nan 0.000 0.428 89 D N 7.360 127.915 120.400 0.259 0.000 2.473 89 D HA 0.314 4.954 4.640 0.001 0.000 0.226 89 D C -1.769 174.555 176.300 0.040 0.000 1.089 89 D CA -2.106 51.984 54.000 0.151 0.000 0.883 89 D CB 1.598 42.440 40.800 0.071 0.000 1.029 89 D HN 0.328 nan 8.370 nan 0.000 0.517 90 P HA -0.092 nan 4.420 nan 0.000 0.223 90 P C 1.340 178.623 177.300 -0.029 0.000 1.151 90 P CA 0.452 63.540 63.100 -0.019 0.000 0.787 90 P CB 0.564 32.211 31.700 -0.088 0.000 0.788 91 R N 0.201 120.671 120.500 -0.050 0.000 2.075 91 R HA 0.025 4.365 4.340 0.001 0.000 0.226 91 R C 1.536 177.835 176.300 -0.002 0.000 1.114 91 R CA 1.093 57.177 56.100 -0.026 0.000 0.972 91 R CB -0.282 29.999 30.300 -0.031 0.000 0.869 91 R HN 0.016 nan 8.270 nan 0.000 0.437 92 N N 0.859 119.544 118.700 -0.024 0.000 2.336 92 N HA 0.008 4.748 4.740 0.001 0.000 0.189 92 N C -0.536 174.973 175.510 -0.002 0.000 1.113 92 N CA 0.266 53.310 53.050 -0.010 0.000 0.858 92 N CB 0.563 38.959 38.487 -0.151 0.000 0.970 92 N HN 0.086 nan 8.380 nan 0.000 0.471 93 K N 0.141 120.543 120.400 0.003 0.000 3.244 93 K HA -0.176 4.144 4.320 0.001 0.000 0.270 93 K C -1.126 175.488 176.600 0.023 0.000 1.016 93 K CA 0.370 56.672 56.287 0.026 0.000 0.754 93 K CB -1.182 31.343 32.500 0.043 0.000 1.326 93 K HN 0.171 nan 8.250 nan 0.000 0.465 94 I N -0.417 120.157 120.570 0.007 0.000 2.894 94 I HA 0.332 4.502 4.170 0.001 0.000 0.302 94 I C -0.275 175.897 176.117 0.092 0.000 1.188 94 I CA -0.297 61.011 61.300 0.013 0.000 1.014 94 I CB 2.184 40.099 38.000 -0.140 0.000 1.242 94 I HN 0.214 nan 8.210 nan 0.000 0.430 95 S N 4.134 119.896 115.700 0.103 0.000 2.621 95 S HA 0.917 5.387 4.470 0.001 0.000 0.302 95 S C -0.822 173.909 174.600 0.219 0.000 1.093 95 S CA -0.464 57.797 58.200 0.102 0.000 1.017 95 S CB 1.599 64.804 63.200 0.008 0.000 1.077 95 S HN 0.485 nan 8.310 nan 0.000 0.517 96 F N -1.414 118.565 119.950 0.048 0.000 2.645 96 F HA 0.709 5.236 4.527 0.000 0.000 0.310 96 F C -0.681 175.193 175.800 0.123 0.000 1.102 96 F CA -1.311 56.727 58.000 0.064 0.000 0.952 96 F CB 1.131 40.156 39.000 0.041 0.000 1.326 96 F HN 0.460 nan 8.300 nan 0.000 0.456 97 K N 2.014 122.554 120.400 0.233 0.000 2.218 97 K HA 0.399 4.720 4.320 0.001 0.000 0.276 97 K C -1.928 174.861 176.600 0.315 0.000 1.022 97 K CA -0.333 56.054 56.287 0.167 0.000 0.946 97 K CB 1.070 33.640 32.500 0.116 0.000 1.000 97 K HN 0.792 nan 8.250 nan 0.000 0.468 98 F N 2.901 122.886 119.950 0.058 0.000 2.536 98 F HA 0.182 4.709 4.527 0.001 0.000 0.322 98 F C -0.524 175.193 175.800 -0.138 0.000 1.144 98 F CA -1.032 56.967 58.000 -0.003 0.000 0.924 98 F CB 1.384 40.335 39.000 -0.081 0.000 1.181 98 F HN 0.408 nan 8.300 nan 0.000 0.438 99 D N 4.409 124.323 120.400 -0.810 0.000 2.359 99 D HA 0.160 4.800 4.640 0.001 0.000 0.230 99 D C 0.705 176.362 176.300 -1.071 0.000 1.118 99 D CA 0.127 53.727 54.000 -0.667 0.000 0.844 99 D CB 0.675 41.239 40.800 -0.394 0.000 1.059 99 D HN 0.703 nan 8.370 nan 0.000 0.493 100 H N 2.409 121.156 119.070 -0.538 0.000 2.457 100 H HA 0.012 4.569 4.556 0.000 0.000 0.294 100 H C 1.691 176.771 175.328 -0.414 0.000 1.064 100 H CA 1.052 56.898 56.048 -0.336 0.000 1.330 100 H CB 0.488 30.290 29.762 0.067 0.000 1.395 100 H HN 0.374 nan 8.280 nan 0.000 0.541 101 L N -0.340 120.653 121.223 -0.383 0.000 2.049 101 L HA -0.053 4.288 4.340 0.001 0.000 0.203 101 L C 2.387 179.043 176.870 -0.357 0.000 1.074 101 L CA 1.018 55.559 54.840 -0.497 0.000 0.749 101 L CB -0.178 41.529 42.059 -0.586 0.000 0.907 101 L HN 0.131 nan 8.230 nan 0.000 0.439 102 R N 0.526 120.829 120.500 -0.328 0.000 2.299 102 R HA -0.067 4.273 4.340 0.001 0.000 0.197 102 R C -0.023 176.133 176.300 -0.239 0.000 0.971 102 R CA 0.069 56.024 56.100 -0.241 0.000 1.030 102 R CB 0.262 30.440 30.300 -0.204 0.000 0.932 102 R HN 0.015 nan 8.270 nan 0.000 0.477 103 K N 1.385 121.561 120.400 -0.373 0.000 3.278 103 K HA -0.195 4.125 4.320 0.001 0.000 0.270 103 K C -1.324 175.176 176.600 -0.166 0.000 0.955 103 K CA 0.927 57.041 56.287 -0.288 0.000 0.723 103 K CB -1.036 31.459 32.500 -0.008 0.000 1.382 103 K HN 0.384 nan 8.250 nan 0.000 0.461 104 E N -0.518 119.479 120.200 -0.338 0.000 2.272 104 E HA 0.623 4.974 4.350 0.001 0.000 0.269 104 E C -0.700 175.898 176.600 -0.003 0.000 0.877 104 E CA -0.704 55.636 56.400 -0.101 0.000 0.755 104 E CB 1.759 31.400 29.700 -0.098 0.000 1.192 104 E HN 0.316 nan 8.360 nan 0.000 0.422 105 A N 1.951 124.862 122.820 0.151 0.000 2.302 105 A HA 0.722 5.042 4.320 0.001 0.000 0.285 105 A C -0.285 177.383 177.584 0.141 0.000 1.105 105 A CA -0.225 51.965 52.037 0.255 0.000 0.816 105 A CB 0.797 19.834 19.000 0.062 0.000 1.067 105 A HN 0.575 nan 8.150 nan 0.000 0.489 106 S N 0.052 115.872 115.700 0.199 0.000 2.588 106 S HA 0.521 4.992 4.470 0.001 0.000 0.269 106 S C -0.739 173.957 174.600 0.160 0.000 1.157 106 S CA 0.155 58.432 58.200 0.128 0.000 0.824 106 S CB 1.338 64.584 63.200 0.075 0.000 1.126 106 S HN 1.612 nan 8.310 nan 0.000 0.464 107 D N 0.289 120.760 120.400 0.119 0.000 2.718 107 D HA -0.070 4.570 4.640 0.001 0.000 0.242 107 D C -2.646 173.741 176.300 0.145 0.000 1.123 107 D CA 0.298 54.366 54.000 0.113 0.000 0.690 107 D CB -1.030 39.826 40.800 0.092 0.000 1.059 107 D HN 0.466 nan 8.370 nan 0.000 0.429 108 P HA 0.168 nan 4.420 nan 0.000 0.268 108 P C -0.565 176.817 177.300 0.136 0.000 1.204 108 P CA 0.470 63.665 63.100 0.158 0.000 0.768 108 P CB 0.621 32.431 31.700 0.184 0.000 0.842 109 Q N 3.663 123.532 119.800 0.115 0.000 2.331 109 Q HA 0.373 4.713 4.340 0.001 0.000 0.272 109 Q C -2.577 173.471 176.000 0.081 0.000 1.062 109 Q CA -2.426 53.433 55.803 0.093 0.000 0.806 109 Q CB 1.919 30.700 28.738 0.072 0.000 1.312 109 Q HN 0.264 nan 8.270 nan 0.000 0.431 110 P HA -0.119 nan 4.420 nan 0.000 0.261 110 P C -0.886 176.446 177.300 0.053 0.000 1.173 110 P CA 0.626 63.769 63.100 0.071 0.000 0.760 110 P CB 0.529 32.270 31.700 0.068 0.000 0.783 111 E N 2.175 122.403 120.200 0.048 0.000 2.224 111 E HA 0.113 4.463 4.350 0.001 0.000 0.265 111 E C -0.777 175.845 176.600 0.037 0.000 0.878 111 E CA -0.620 55.803 56.400 0.039 0.000 0.759 111 E CB 1.577 31.300 29.700 0.038 0.000 1.164 111 E HN 0.383 nan 8.360 nan 0.000 0.414 112 D N 2.293 122.712 120.400 0.032 0.000 2.363 112 D HA 0.007 4.647 4.640 0.001 0.000 0.263 112 D C 0.192 176.513 176.300 0.034 0.000 1.258 112 D CA 0.641 54.659 54.000 0.031 0.000 0.907 112 D CB 0.775 41.591 40.800 0.026 0.000 1.107 112 D HN 0.247 nan 8.370 nan 0.000 0.495 113 T N 3.017 117.594 114.554 0.039 0.000 3.054 113 T HA -0.008 4.343 4.350 0.001 0.000 0.255 113 T C 0.253 174.981 174.700 0.045 0.000 1.035 113 T CA -0.321 61.806 62.100 0.045 0.000 0.941 113 T CB 0.352 69.249 68.868 0.048 0.000 1.026 113 T HN 0.325 nan 8.240 nan 0.000 0.533 114 E N 2.196 122.420 120.200 0.039 0.000 2.565 114 E HA 0.205 4.556 4.350 0.001 0.000 0.268 114 E C -0.047 176.577 176.600 0.040 0.000 1.000 114 E CA 0.541 56.964 56.400 0.039 0.000 0.964 114 E CB 0.633 30.352 29.700 0.032 0.000 0.955 114 E HN 0.287 nan 8.360 nan 0.000 0.459 115 S N -0.247 115.479 115.700 0.043 0.000 2.633 115 S HA 0.439 4.909 4.470 0.001 0.000 0.271 115 S C -0.346 174.282 174.600 0.047 0.000 1.112 115 S CA -0.001 58.225 58.200 0.043 0.000 0.828 115 S CB 0.572 63.803 63.200 0.052 0.000 1.086 115 S HN 0.387 nan 8.310 nan 0.000 0.461 116 A N 1.408 124.250 122.820 0.036 0.000 2.238 116 A HA 0.278 4.598 4.320 0.001 0.000 0.208 116 A C 1.285 178.894 177.584 0.042 0.000 1.177 116 A CA 0.532 52.589 52.037 0.034 0.000 0.804 116 A CB -0.341 18.664 19.000 0.008 0.000 0.823 116 A HN 0.610 nan 8.150 nan 0.000 0.482 117 L N -1.171 120.085 121.223 0.054 0.000 2.513 117 L HA 0.149 4.489 4.340 0.001 0.000 0.222 117 L C 1.999 178.964 176.870 0.159 0.000 1.096 117 L CA 0.872 55.761 54.840 0.081 0.000 0.857 117 L CB -0.533 41.566 42.059 0.066 0.000 1.026 117 L HN 0.194 nan 8.230 nan 0.000 0.469 118 K N 0.338 120.811 120.400 0.121 0.000 2.049 118 K HA -0.264 4.056 4.320 0.001 0.000 0.219 118 K C 1.819 178.493 176.600 0.124 0.000 1.056 118 K CA 1.979 58.330 56.287 0.107 0.000 0.946 118 K CB -0.148 32.399 32.500 0.078 0.000 0.723 118 K HN 0.477 nan 8.250 nan 0.000 0.453 119 Q N -1.837 118.055 119.800 0.153 0.000 2.224 119 Q HA -0.159 4.181 4.340 0.001 0.000 0.203 119 Q C 2.136 178.172 176.000 0.061 0.000 0.970 119 Q CA 1.297 57.156 55.803 0.094 0.000 0.865 119 Q CB -0.132 28.654 28.738 0.081 0.000 0.922 119 Q HN 0.393 nan 8.270 nan 0.000 0.445 120 W N 0.912 122.199 121.300 -0.022 0.000 2.407 120 W HA -0.021 4.639 4.660 0.000 0.000 0.305 120 W C 2.381 178.885 176.519 -0.025 0.000 1.196 120 W CA 0.483 57.805 57.345 -0.039 0.000 1.311 120 W CB -0.339 29.107 29.460 -0.023 0.000 1.135 120 W HN 0.052 nan 8.180 nan 0.000 0.514 121 R N 0.678 121.317 120.500 0.232 0.000 2.103 121 R HA -0.201 4.139 4.340 0.001 0.000 0.242 121 R C 1.438 177.774 176.300 0.061 0.000 1.142 121 R CA 2.268 58.451 56.100 0.138 0.000 0.960 121 R CB -0.678 29.691 30.300 0.115 0.000 0.858 121 R HN 0.117 nan 8.270 nan 0.000 0.439 122 D N -0.209 120.213 120.400 0.037 0.000 2.117 122 D HA -0.083 4.557 4.640 0.001 0.000 0.198 122 D C 1.710 177.983 176.300 -0.046 0.000 0.982 122 D CA 1.440 55.438 54.000 -0.004 0.000 0.828 122 D CB -0.241 40.556 40.800 -0.006 0.000 0.967 122 D HN 0.345 nan 8.370 nan 0.000 0.464 123 A N 0.253 123.015 122.820 -0.098 0.000 1.898 123 A HA -0.158 4.162 4.320 0.001 0.000 0.216 123 A C 2.518 180.019 177.584 -0.138 0.000 1.181 123 A CA 1.176 53.113 52.037 -0.166 0.000 0.620 123 A CB -0.917 17.892 19.000 -0.318 0.000 0.819 123 A HN 0.335 nan 8.150 nan 0.000 0.442 124 C N -0.741 118.499 119.300 -0.101 0.000 2.429 124 C HA -0.091 4.369 4.460 0.001 0.000 0.277 124 C C 2.494 177.475 174.990 -0.015 0.000 1.262 124 C CA 1.306 60.291 59.018 -0.056 0.000 1.733 124 C CB -1.147 26.619 27.740 0.043 0.000 2.010 124 C HN 0.750 nan 8.230 nan 0.000 0.483 125 D N 1.169 121.568 120.400 -0.002 0.000 2.097 125 D HA -0.125 4.516 4.640 0.001 0.000 0.195 125 D C 2.308 178.611 176.300 0.004 0.000 0.989 125 D CA 2.128 56.132 54.000 0.005 0.000 0.827 125 D CB -0.104 40.693 40.800 -0.004 0.000 0.966 125 D HN 0.562 nan 8.370 nan 0.000 0.456 126 S N -0.115 115.576 115.700 -0.014 0.000 2.368 126 S HA -0.072 4.398 4.470 0.001 0.000 0.224 126 S C 2.267 176.865 174.600 -0.003 0.000 1.029 126 S CA 1.314 59.508 58.200 -0.010 0.000 0.988 126 S CB -0.688 62.496 63.200 -0.027 0.000 0.838 126 S HN 0.302 nan 8.310 nan 0.000 0.462 127 A N 1.889 124.695 122.820 -0.025 0.000 1.883 127 A HA 0.049 4.369 4.320 0.001 0.000 0.217 127 A C 2.270 179.879 177.584 0.041 0.000 1.186 127 A CA 1.665 53.694 52.037 -0.014 0.000 0.624 127 A CB -0.995 17.965 19.000 -0.068 0.000 0.822 127 A HN 0.520 nan 8.150 nan 0.000 0.444 128 L N -0.204 121.044 121.223 0.041 0.000 2.046 128 L HA -0.105 4.235 4.340 0.001 0.000 0.208 128 L C 2.477 179.445 176.870 0.164 0.000 1.077 128 L CA 2.218 57.121 54.840 0.105 0.000 0.747 128 L CB -0.594 41.515 42.059 0.085 0.000 0.896 128 L HN 0.473 nan 8.230 nan 0.000 0.432 129 R N -0.692 119.868 120.500 0.099 0.000 2.091 129 R HA -0.183 4.158 4.340 0.001 0.000 0.238 129 R C 2.098 178.451 176.300 0.089 0.000 1.136 129 R CA 1.486 57.638 56.100 0.086 0.000 0.959 129 R CB -0.333 30.000 30.300 0.055 0.000 0.856 129 R HN 0.491 nan 8.270 nan 0.000 0.437 130 A N 0.009 122.883 122.820 0.089 0.000 1.898 130 A HA -0.211 4.109 4.320 0.001 0.000 0.216 130 A C 1.991 179.662 177.584 0.144 0.000 1.181 130 A CA 1.255 53.343 52.037 0.085 0.000 0.620 130 A CB -0.859 18.180 19.000 0.064 0.000 0.819 130 A HN 0.624 nan 8.150 nan 0.000 0.442 131 Y N 0.753 121.097 120.300 0.073 0.000 2.165 131 Y HA -0.209 4.342 4.550 0.001 0.000 0.286 131 Y C 2.201 178.237 175.900 0.228 0.000 1.155 131 Y CA 2.126 60.303 58.100 0.127 0.000 1.164 131 Y CB -0.342 38.113 38.460 -0.007 0.000 0.978 131 Y HN 0.061 nan 8.280 nan 0.000 0.513 132 V N 0.825 120.822 119.914 0.139 0.000 2.453 132 V HA -0.236 3.884 4.120 0.001 0.000 0.247 132 V C 2.361 178.478 176.094 0.038 0.000 1.048 132 V CA 1.903 64.262 62.300 0.098 0.000 1.049 132 V CB -0.544 31.339 31.823 0.100 0.000 0.672 132 V HN 0.274 nan 8.190 nan 0.000 0.457 133 K N 0.135 120.538 120.400 0.005 0.000 2.097 133 K HA -0.168 4.152 4.320 0.001 0.000 0.206 133 K C 1.792 178.347 176.600 -0.076 0.000 1.049 133 K CA 1.483 57.745 56.287 -0.042 0.000 0.933 133 K CB -0.500 31.982 32.500 -0.031 0.000 0.717 133 K HN 0.462 nan 8.250 nan 0.000 0.442 134 D N -0.414 119.938 120.400 -0.080 0.000 2.162 134 D HA -0.064 4.576 4.640 0.001 0.000 0.203 134 D C 1.707 177.778 176.300 -0.381 0.000 0.967 134 D CA 1.130 55.011 54.000 -0.199 0.000 0.840 134 D CB -0.093 40.597 40.800 -0.182 0.000 0.972 134 D HN 0.344 nan 8.370 nan 0.000 0.482 135 H N -2.080 116.737 119.070 -0.423 0.000 2.595 135 H HA 0.195 4.751 4.556 0.000 0.000 0.265 135 H C -0.344 174.516 175.328 -0.781 0.000 0.953 135 H CA 0.299 55.958 56.048 -0.648 0.000 1.197 135 H CB 0.294 29.436 29.762 -1.034 0.000 1.438 135 H HN 0.079 nan 8.280 nan 0.000 0.531 136 Y N -0.695 119.464 120.300 -0.235 0.000 2.425 136 Y HA 0.268 4.818 4.550 0.000 0.000 0.344 136 Y C -1.662 174.116 175.900 -0.204 0.000 0.969 136 Y CA -2.736 55.231 58.100 -0.221 0.000 1.052 136 Y CB 1.782 40.111 38.460 -0.219 0.000 1.215 136 Y HN -0.084 nan 8.280 nan 0.000 0.451 137 P HA -0.063 nan 4.420 nan 0.000 0.216 137 P C -0.360 176.864 177.300 -0.127 0.000 1.153 137 P CA 1.533 64.582 63.100 -0.084 0.000 0.848 137 P CB 0.337 31.999 31.700 -0.062 0.000 0.787 138 N N -1.250 117.360 118.700 -0.151 0.000 2.497 138 N HA 0.273 5.014 4.740 0.001 0.000 0.284 138 N C 0.223 175.440 175.510 -0.489 0.000 1.459 138 N CA -0.272 52.589 53.050 -0.314 0.000 0.899 138 N CB 0.700 39.016 38.487 -0.286 0.000 1.316 138 N HN -0.001 nan 8.380 nan 0.000 0.500 139 G N 0.078 108.638 108.800 -0.400 0.000 2.503 139 G HA2 0.510 4.470 3.960 0.001 0.000 0.257 139 G HA3 0.510 4.470 3.960 0.001 0.000 0.257 139 G C -0.818 173.675 174.900 -0.678 0.000 1.214 139 G CA 0.119 44.978 45.100 -0.403 0.000 0.839 139 G HN 0.107 nan 8.290 nan 0.000 0.559 140 F N -0.564 119.361 119.950 -0.041 0.000 2.601 140 F HA 0.556 5.083 4.527 0.000 0.000 0.309 140 F C 0.386 176.189 175.800 0.006 0.000 1.089 140 F CA -0.942 57.053 58.000 -0.008 0.000 0.940 140 F CB 2.058 41.062 39.000 0.007 0.000 1.273 140 F HN 0.769 nan 8.300 nan 0.000 0.450 141 C N -0.540 118.884 119.300 0.207 0.000 2.994 141 C HA 0.968 5.428 4.460 0.001 0.000 0.305 141 C C -0.940 174.077 174.990 0.045 0.000 1.251 141 C CA -0.603 58.488 59.018 0.122 0.000 1.478 141 C CB 1.405 29.216 27.740 0.118 0.000 1.922 141 C HN 0.871 nan 8.230 nan 0.000 0.472 142 T N 2.013 116.550 114.554 -0.029 0.000 2.928 142 T HA 0.611 4.962 4.350 0.001 0.000 0.296 142 T C -0.828 173.709 174.700 -0.272 0.000 1.000 142 T CA -0.336 61.648 62.100 -0.192 0.000 0.989 142 T CB 1.572 70.283 68.868 -0.262 0.000 1.005 142 T HN 0.797 nan 8.240 nan 0.000 0.442 143 V N 4.082 123.813 119.914 -0.305 0.000 2.448 143 V HA 0.513 4.634 4.120 0.001 0.000 0.295 143 V C -1.195 174.725 176.094 -0.289 0.000 1.025 143 V CA -0.916 61.278 62.300 -0.178 0.000 0.859 143 V CB 0.874 32.689 31.823 -0.014 0.000 0.988 143 V HN 0.815 nan 8.190 nan 0.000 0.431 144 Y N 1.782 122.106 120.300 0.041 0.000 2.420 144 Y HA 0.747 5.297 4.550 0.000 0.000 0.334 144 Y C 0.782 176.715 175.900 0.056 0.000 1.094 144 Y CA -0.710 57.413 58.100 0.039 0.000 1.126 144 Y CB 2.130 40.597 38.460 0.012 0.000 1.217 144 Y HN 0.684 nan 8.280 nan 0.000 0.462 145 G N 3.097 112.022 108.800 0.209 0.000 2.675 145 G HA2 0.611 4.571 3.960 0.001 0.000 0.297 145 G HA3 0.611 4.571 3.960 0.001 0.000 0.297 145 G C -1.379 173.596 174.900 0.126 0.000 1.399 145 G CA -0.824 44.370 45.100 0.156 0.000 0.981 145 G HN 0.596 nan 8.290 nan 0.000 0.519 146 K N 0.024 120.484 120.400 0.100 0.000 2.533 146 K HA 0.687 5.007 4.320 0.001 0.000 0.272 146 K C -1.006 175.619 176.600 0.043 0.000 0.985 146 K CA -0.945 55.383 56.287 0.068 0.000 0.876 146 K CB 1.758 34.299 32.500 0.068 0.000 1.452 146 K HN 0.201 nan 8.250 nan 0.000 0.439 147 S N 1.229 116.946 115.700 0.028 0.000 2.420 147 S HA 0.389 4.859 4.470 0.001 0.000 0.313 147 S C -0.661 173.947 174.600 0.012 0.000 1.079 147 S CA -0.703 57.505 58.200 0.014 0.000 1.104 147 S CB 0.093 63.297 63.200 0.006 0.000 0.969 147 S HN 0.455 nan 8.310 nan 0.000 0.471 148 I N 3.163 123.740 120.570 0.011 0.000 2.389 148 I HA 0.330 4.501 4.170 0.001 0.000 0.288 148 I C -0.561 175.557 176.117 0.002 0.000 0.999 148 I CA -0.153 61.152 61.300 0.008 0.000 1.129 148 I CB 0.982 38.990 38.000 0.013 0.000 1.288 148 I HN 0.578 nan 8.210 nan 0.000 0.444 149 D N 5.372 125.771 120.400 -0.001 0.000 2.837 149 D HA -0.201 4.439 4.640 0.001 0.000 0.230 149 D C 1.205 177.502 176.300 -0.005 0.000 1.152 149 D CA 1.431 55.428 54.000 -0.004 0.000 0.736 149 D CB -1.423 39.374 40.800 -0.004 0.000 1.084 149 D HN 1.128 nan 8.370 nan 0.000 0.429 150 G N -1.225 107.572 108.800 -0.004 0.000 2.328 150 G HA2 -0.379 3.581 3.960 0.001 0.000 0.256 150 G HA3 -0.379 3.581 3.960 0.001 0.000 0.256 150 G C 0.227 175.121 174.900 -0.010 0.000 1.014 150 G CA 0.513 45.609 45.100 -0.007 0.000 0.620 150 G HN 0.438 nan 8.290 nan 0.000 0.530 151 Q N 1.217 121.012 119.800 -0.008 0.000 2.313 151 Q HA 0.277 4.617 4.340 0.001 0.000 0.266 151 Q C 0.248 176.243 176.000 -0.008 0.000 0.989 151 Q CA 0.134 55.931 55.803 -0.009 0.000 0.890 151 Q CB 0.778 29.514 28.738 -0.003 0.000 1.200 151 Q HN 0.488 nan 8.270 nan 0.000 0.396 152 Q N 2.017 121.803 119.800 -0.023 0.000 2.293 152 Q HA 0.225 4.565 4.340 0.001 0.000 0.263 152 Q C -0.490 175.515 176.000 0.008 0.000 1.002 152 Q CA 0.320 56.107 55.803 -0.027 0.000 0.910 152 Q CB 0.629 29.314 28.738 -0.087 0.000 1.185 152 Q HN 0.414 nan 8.270 nan 0.000 0.401 153 T N 3.189 117.767 114.554 0.040 0.000 2.848 153 T HA 0.507 4.857 4.350 0.001 0.000 0.285 153 T C 0.030 174.810 174.700 0.133 0.000 0.995 153 T CA -0.614 61.535 62.100 0.082 0.000 0.970 153 T CB 1.202 70.100 68.868 0.051 0.000 0.976 153 T HN 0.294 nan 8.240 nan 0.000 0.441 154 I N 3.530 124.233 120.570 0.223 0.000 2.336 154 I HA 0.439 4.609 4.170 0.001 0.000 0.292 154 I C -0.170 176.108 176.117 0.270 0.000 0.991 154 I CA -0.850 60.618 61.300 0.280 0.000 1.227 154 I CB 1.163 39.405 38.000 0.403 0.000 1.366 154 I HN 0.629 nan 8.210 nan 0.000 0.466 155 I N 5.582 126.272 120.570 0.200 0.000 2.382 155 I HA 0.417 4.587 4.170 0.001 0.000 0.285 155 I C 0.185 176.427 176.117 0.208 0.000 1.007 155 I CA -0.464 60.908 61.300 0.120 0.000 1.142 155 I CB 1.712 39.620 38.000 -0.153 0.000 1.289 155 I HN 0.608 nan 8.210 nan 0.000 0.453 156 A N 6.024 129.009 122.820 0.276 0.000 2.260 156 A HA 0.641 4.962 4.320 0.001 0.000 0.314 156 A C -0.639 177.116 177.584 0.285 0.000 1.257 156 A CA -0.309 51.896 52.037 0.280 0.000 0.871 156 A CB 0.459 19.676 19.000 0.362 0.000 1.166 156 A HN 0.767 nan 8.150 nan 0.000 0.522 157 C N 3.119 122.531 119.300 0.188 0.000 2.379 157 C HA 0.685 5.145 4.460 0.001 0.000 0.323 157 C C -0.019 175.090 174.990 0.199 0.000 1.262 157 C CA -0.430 58.672 59.018 0.139 0.000 1.581 157 C CB -0.223 27.377 27.740 -0.234 0.000 2.221 157 C HN 0.726 nan 8.230 nan 0.000 0.497 158 I N 3.035 123.831 120.570 0.377 0.000 2.498 158 I HA 0.472 4.643 4.170 0.001 0.000 0.290 158 I C -0.285 176.101 176.117 0.448 0.000 1.032 158 I CA -0.153 61.349 61.300 0.336 0.000 1.073 158 I CB 1.573 39.772 38.000 0.332 0.000 1.251 158 I HN 0.580 nan 8.210 nan 0.000 0.426 159 E N 4.485 124.886 120.200 0.335 0.000 2.266 159 E HA 0.599 4.949 4.350 0.001 0.000 0.268 159 E C -1.820 174.921 176.600 0.236 0.000 0.879 159 E CA -0.330 56.306 56.400 0.393 0.000 0.762 159 E CB 2.531 32.498 29.700 0.446 0.000 1.199 159 E HN 0.522 nan 8.360 nan 0.000 0.422 160 S N 3.255 119.130 115.700 0.292 0.000 2.546 160 S HA 0.494 4.965 4.470 0.001 0.000 0.272 160 S C -1.374 173.387 174.600 0.269 0.000 1.140 160 S CA -0.669 57.630 58.200 0.165 0.000 0.920 160 S CB 0.649 63.912 63.200 0.106 0.000 1.083 160 S HN 0.620 nan 8.310 nan 0.000 0.476 161 H N 1.908 121.029 119.070 0.084 0.000 2.985 161 H HA 0.687 5.244 4.556 0.000 0.000 0.360 161 H C -1.588 173.679 175.328 -0.102 0.000 1.221 161 H CA -0.860 55.188 56.048 -0.001 0.000 1.121 161 H CB 1.750 31.383 29.762 -0.216 0.000 1.854 161 H HN 0.480 nan 8.280 nan 0.000 0.551 162 Q N 1.596 121.481 119.800 0.141 0.000 2.294 162 Q HA 0.366 4.706 4.340 0.001 0.000 0.264 162 Q C -2.195 173.970 176.000 0.274 0.000 0.992 162 Q CA -0.465 55.422 55.803 0.139 0.000 0.747 162 Q CB 1.065 30.006 28.738 0.339 0.000 1.262 162 Q HN 0.408 nan 8.270 nan 0.000 0.452 163 F N 2.606 122.655 119.950 0.165 0.000 2.411 163 F HA 0.461 4.988 4.527 0.001 0.000 0.352 163 F C 0.124 175.765 175.800 -0.266 0.000 1.123 163 F CA -0.629 57.370 58.000 -0.001 0.000 1.044 163 F CB 1.720 40.772 39.000 0.086 0.000 1.135 163 F HN 0.505 nan 8.300 nan 0.000 0.461 164 Q N 5.084 124.650 119.800 -0.390 0.000 3.230 164 Q HA 0.183 4.523 4.340 0.001 0.000 0.303 164 Q C -2.004 173.674 176.000 -0.537 0.000 0.884 164 Q CA -1.523 53.920 55.803 -0.599 0.000 0.859 164 Q CB 1.795 29.873 28.738 -1.100 0.000 1.432 164 Q HN 0.298 nan 8.270 nan 0.000 0.403 165 P HA -0.186 nan 4.420 nan 0.000 0.218 165 P C 0.822 177.824 177.300 -0.498 0.000 1.148 165 P CA 1.167 64.126 63.100 -0.235 0.000 0.822 165 P CB 0.507 32.152 31.700 -0.092 0.000 0.784 166 K N -0.039 120.086 120.400 -0.458 0.000 2.211 166 K HA -0.074 4.247 4.320 0.001 0.000 0.203 166 K C 1.254 177.421 176.600 -0.722 0.000 1.050 166 K CA 1.129 57.090 56.287 -0.544 0.000 0.945 166 K CB -0.640 31.678 32.500 -0.302 0.000 0.732 166 K HN 0.225 nan 8.250 nan 0.000 0.451 167 N N -0.481 117.864 118.700 -0.591 0.000 2.235 167 N HA 0.173 4.913 4.740 0.001 0.000 0.209 167 N C -0.953 174.383 175.510 -0.291 0.000 1.122 167 N CA -0.144 52.699 53.050 -0.346 0.000 0.845 167 N CB 0.125 38.581 38.487 -0.051 0.000 1.004 167 N HN -0.009 nan 8.380 nan 0.000 0.499 168 F N -0.103 119.535 119.950 -0.519 0.000 3.074 168 F HA -0.236 4.292 4.527 0.000 0.000 0.287 168 F C -0.335 174.902 175.800 -0.937 0.000 0.932 168 F CA 0.261 57.580 58.000 -1.134 0.000 0.995 168 F CB -1.789 36.537 39.000 -1.123 0.000 0.966 168 F HN 0.271 nan 8.300 nan 0.000 0.721 169 W N -0.623 120.479 121.300 -0.331 0.000 3.213 169 W HA 0.723 5.383 4.660 0.000 0.000 0.318 169 W C -1.397 175.259 176.519 0.228 0.000 1.248 169 W CA -0.884 56.471 57.345 0.017 0.000 1.187 169 W CB 1.312 30.863 29.460 0.150 0.000 1.403 169 W HN -0.122 nan 8.180 nan 0.000 0.556 170 N N 0.224 119.332 118.700 0.679 0.000 2.396 170 N HA 0.637 5.378 4.740 0.001 0.000 0.275 170 N C -1.084 174.865 175.510 0.731 0.000 1.218 170 N CA -0.451 52.984 53.050 0.643 0.000 0.812 170 N CB 2.406 41.167 38.487 0.456 0.000 1.592 170 N HN 0.803 nan 8.380 nan 0.000 0.480 171 G N -0.031 109.202 108.800 0.722 0.000 2.696 171 G HA2 0.686 4.647 3.960 0.001 0.000 0.295 171 G HA3 0.686 4.647 3.960 0.001 0.000 0.295 171 G C -1.409 173.816 174.900 0.542 0.000 1.398 171 G CA -0.523 44.921 45.100 0.573 0.000 0.920 171 G HN 0.529 nan 8.290 nan 0.000 0.492 172 R N 0.280 121.055 120.500 0.458 0.000 2.584 172 R HA 0.424 4.764 4.340 0.001 0.000 0.276 172 R C -1.801 174.751 176.300 0.419 0.000 1.046 172 R CA -0.924 55.438 56.100 0.437 0.000 0.906 172 R CB 2.062 32.598 30.300 0.393 0.000 1.215 172 R HN 0.597 nan 8.270 nan 0.000 0.449 173 W N 5.770 127.222 121.300 0.253 0.000 2.551 173 W HA 0.564 5.224 4.660 0.000 0.000 0.330 173 W C -1.372 175.264 176.519 0.195 0.000 1.063 173 W CA -0.745 56.747 57.345 0.246 0.000 1.222 173 W CB 1.434 31.087 29.460 0.322 0.000 1.349 173 W HN 0.617 nan 8.180 nan 0.000 0.536 174 R N 3.264 123.582 120.500 -0.303 0.000 2.621 174 R HA 0.441 4.782 4.340 0.001 0.000 0.284 174 R C -0.859 175.196 176.300 -0.409 0.000 0.998 174 R CA -0.571 55.423 56.100 -0.178 0.000 0.895 174 R CB 2.337 32.428 30.300 -0.348 0.000 1.195 174 R HN 0.467 nan 8.270 nan 0.000 0.450 175 S N 0.646 116.422 115.700 0.127 0.000 2.541 175 S HA 0.479 4.949 4.470 0.001 0.000 0.280 175 S C -0.986 173.854 174.600 0.400 0.000 1.112 175 S CA -0.970 57.348 58.200 0.197 0.000 0.925 175 S CB 2.460 66.024 63.200 0.606 0.000 1.067 175 S HN 0.660 nan 8.310 nan 0.000 0.479 176 E N 1.553 121.853 120.200 0.167 0.000 2.244 176 E HA 0.399 4.749 4.350 0.001 0.000 0.260 176 E C -2.054 174.500 176.600 -0.076 0.000 0.884 176 E CA -0.523 56.008 56.400 0.218 0.000 0.777 176 E CB 1.067 30.948 29.700 0.300 0.000 1.197 176 E HN 0.733 nan 8.360 nan 0.000 0.416 177 W N 3.805 125.118 121.300 0.021 0.000 2.587 177 W HA 0.432 5.092 4.660 0.000 0.000 0.324 177 W C -0.312 176.048 176.519 -0.265 0.000 1.040 177 W CA -0.678 56.562 57.345 -0.175 0.000 1.222 177 W CB 1.685 31.076 29.460 -0.114 0.000 1.381 177 W HN 0.226 nan 8.180 nan 0.000 0.483 178 K N 3.673 123.912 120.400 -0.268 0.000 2.394 178 K HA 0.455 4.775 4.320 0.001 0.000 0.260 178 K C -1.400 174.946 176.600 -0.423 0.000 0.967 178 K CA -0.813 55.343 56.287 -0.219 0.000 0.855 178 K CB 1.369 33.785 32.500 -0.140 0.000 1.101 178 K HN 0.225 nan 8.250 nan 0.000 0.433 179 F N 1.326 121.232 119.950 -0.074 0.000 2.361 179 F HA 0.219 4.747 4.527 0.000 0.000 0.364 179 F C 0.470 176.249 175.800 -0.034 0.000 1.117 179 F CA -0.720 57.179 58.000 -0.167 0.000 1.071 179 F CB 1.687 40.374 39.000 -0.522 0.000 1.188 179 F HN 0.253 nan 8.300 nan 0.000 0.464 180 T N 5.358 119.968 114.554 0.094 0.000 2.762 180 T HA 0.407 4.757 4.350 0.001 0.000 0.303 180 T C 0.052 174.804 174.700 0.086 0.000 0.977 180 T CA -0.328 61.814 62.100 0.070 0.000 0.961 180 T CB 0.025 68.907 68.868 0.022 0.000 0.944 180 T HN 0.172 nan 8.240 nan 0.000 0.481 181 I N 4.543 125.155 120.570 0.070 0.000 2.396 181 I HA 0.223 4.393 4.170 0.001 0.000 0.289 181 I C 0.954 177.066 176.117 -0.010 0.000 1.056 181 I CA 0.298 61.618 61.300 0.033 0.000 1.365 181 I CB 0.687 38.631 38.000 -0.093 0.000 1.407 181 I HN 0.653 nan 8.210 nan 0.000 0.509 182 T N 4.122 118.684 114.554 0.014 0.000 3.298 182 T HA 0.415 4.765 4.350 0.001 0.000 0.318 182 T C -2.554 172.155 174.700 0.014 0.000 1.165 182 T CA -1.895 60.207 62.100 0.003 0.000 1.557 182 T CB 0.454 69.331 68.868 0.015 0.000 0.898 182 T HN 0.092 nan 8.240 nan 0.000 0.585 183 P HA 0.099 nan 4.420 nan 0.000 0.263 183 P C -1.726 175.588 177.300 0.024 0.000 1.168 183 P CA -0.618 62.492 63.100 0.017 0.000 0.759 183 P CB 0.192 31.891 31.700 -0.001 0.000 0.782 184 P HA 0.113 nan 4.420 nan 0.000 0.257 184 P C -0.617 176.727 177.300 0.073 0.000 1.325 184 P CA 0.468 63.599 63.100 0.052 0.000 0.850 184 P CB 0.273 32.001 31.700 0.046 0.000 1.324 185 T N 0.311 114.910 114.554 0.074 0.000 2.861 185 T HA 0.660 5.010 4.350 0.001 0.000 0.287 185 T C -0.653 174.118 174.700 0.118 0.000 1.003 185 T CA -0.469 61.690 62.100 0.098 0.000 0.977 185 T CB 2.100 71.014 68.868 0.076 0.000 0.996 185 T HN -0.042 nan 8.240 nan 0.000 0.448 186 A N 3.124 126.053 122.820 0.182 0.000 2.292 186 A HA 0.651 4.971 4.320 0.001 0.000 0.319 186 A C -0.099 177.576 177.584 0.151 0.000 1.206 186 A CA -0.795 51.368 52.037 0.209 0.000 0.835 186 A CB 0.608 19.843 19.000 0.392 0.000 1.164 186 A HN 0.622 nan 8.150 nan 0.000 0.505 187 Q N 1.222 121.078 119.800 0.093 0.000 2.288 187 Q HA 0.379 4.720 4.340 0.001 0.000 0.258 187 Q C -0.691 175.297 176.000 -0.020 0.000 0.957 187 Q CA -0.070 55.755 55.803 0.037 0.000 0.919 187 Q CB 1.523 30.268 28.738 0.011 0.000 1.185 187 Q HN 0.422 nan 8.270 nan 0.000 0.408 188 V N 1.642 121.524 119.914 -0.053 0.000 2.384 188 V HA 0.725 4.845 4.120 0.001 0.000 0.287 188 V C -0.320 175.663 176.094 -0.186 0.000 1.020 188 V CA -0.780 61.403 62.300 -0.195 0.000 0.850 188 V CB 1.463 33.235 31.823 -0.085 0.000 0.987 188 V HN 0.814 nan 8.190 nan 0.000 0.436 189 A N 4.050 126.704 122.820 -0.276 0.000 2.371 189 A HA 1.029 5.349 4.320 0.001 0.000 0.311 189 A C -0.336 176.992 177.584 -0.426 0.000 1.068 189 A CA -0.207 51.666 52.037 -0.274 0.000 0.744 189 A CB 1.836 20.721 19.000 -0.192 0.000 1.239 189 A HN 1.509 nan 8.150 nan 0.000 0.435 190 A N 0.945 123.437 122.820 -0.548 0.000 2.594 190 A HA 0.728 5.048 4.320 0.001 0.000 0.295 190 A C -1.483 175.740 177.584 -0.602 0.000 1.071 190 A CA -0.454 51.080 52.037 -0.838 0.000 0.685 190 A CB 1.461 19.269 19.000 -1.987 0.000 1.285 190 A HN 1.431 nan 8.150 nan 0.000 0.405 191 V N 2.154 121.760 119.914 -0.513 0.000 2.483 191 V HA 0.464 4.584 4.120 0.001 0.000 0.297 191 V C -0.543 175.317 176.094 -0.390 0.000 1.027 191 V CA -0.274 61.807 62.300 -0.365 0.000 0.855 191 V CB 1.208 32.884 31.823 -0.246 0.000 0.995 191 V HN 0.731 nan 8.190 nan 0.000 0.424 192 L N 4.698 125.663 121.223 -0.431 0.000 2.309 192 L HA 0.696 5.036 4.340 0.001 0.000 0.282 192 L C -0.182 176.413 176.870 -0.458 0.000 1.036 192 L CA -0.604 53.930 54.840 -0.510 0.000 0.806 192 L CB 1.482 43.190 42.059 -0.585 0.000 1.220 192 L HN 0.529 nan 8.230 nan 0.000 0.429 193 K N 3.994 124.069 120.400 -0.541 0.000 2.468 193 K HA 0.728 5.048 4.320 0.001 0.000 0.252 193 K C -1.377 175.075 176.600 -0.246 0.000 0.932 193 K CA -0.527 55.595 56.287 -0.275 0.000 0.794 193 K CB 3.014 35.363 32.500 -0.252 0.000 1.241 193 K HN 0.434 nan 8.250 nan 0.000 0.428 194 I N 1.645 122.233 120.570 0.029 0.000 2.647 194 I HA 0.328 4.498 4.170 0.001 0.000 0.295 194 I C -1.031 175.184 176.117 0.163 0.000 1.078 194 I CA -0.767 60.625 61.300 0.153 0.000 1.048 194 I CB 2.467 40.624 38.000 0.262 0.000 1.239 194 I HN 0.523 nan 8.210 nan 0.000 0.421 195 Q N 4.563 124.486 119.800 0.206 0.000 2.271 195 Q HA 0.656 4.996 4.340 0.001 0.000 0.268 195 Q C -2.206 173.963 176.000 0.282 0.000 1.021 195 Q CA -0.521 55.407 55.803 0.208 0.000 0.802 195 Q CB 2.883 31.722 28.738 0.169 0.000 1.282 195 Q HN 0.514 nan 8.270 nan 0.000 0.431 196 V N 3.337 123.424 119.914 0.288 0.000 2.735 196 V HA 0.470 4.590 4.120 0.001 0.000 0.310 196 V C -1.018 175.326 176.094 0.417 0.000 1.061 196 V CA -0.664 61.850 62.300 0.357 0.000 0.913 196 V CB 1.986 33.987 31.823 0.296 0.000 1.005 196 V HN 0.819 nan 8.190 nan 0.000 0.428 197 H N 3.650 122.945 119.070 0.376 0.000 2.658 197 H HA 0.512 5.068 4.556 0.001 0.000 0.337 197 H C -2.150 173.520 175.328 0.570 0.000 1.009 197 H CA -0.539 55.748 56.048 0.397 0.000 1.231 197 H CB 1.724 31.681 29.762 0.324 0.000 1.508 197 H HN 0.724 nan 8.280 nan 0.000 0.517 198 Y N 6.239 126.710 120.300 0.285 0.000 2.376 198 Y HA 0.227 4.778 4.550 0.001 0.000 0.340 198 Y C -1.303 174.666 175.900 0.116 0.000 0.965 198 Y CA -0.722 57.481 58.100 0.171 0.000 1.078 198 Y CB 0.821 39.361 38.460 0.134 0.000 1.193 198 Y HN 0.685 nan 8.280 nan 0.000 0.452 199 Y N 2.411 122.314 120.300 -0.662 0.000 2.830 199 Y HA 0.386 4.936 4.550 0.000 0.000 0.248 199 Y C -0.479 175.117 175.900 -0.506 0.000 1.119 199 Y CA -0.904 56.947 58.100 -0.415 0.000 1.164 199 Y CB -0.328 37.925 38.460 -0.345 0.000 1.237 199 Y HN 0.543 nan 8.280 nan 0.000 0.598 200 E N 2.798 122.448 120.200 -0.916 0.000 2.159 200 E HA 0.030 4.380 4.350 0.001 0.000 0.272 200 E C -0.339 176.052 176.600 -0.348 0.000 1.138 200 E CA 0.193 56.097 56.400 -0.826 0.000 0.915 200 E CB 0.048 29.419 29.700 -0.549 0.000 1.028 200 E HN 0.420 nan 8.360 nan 0.000 0.423 201 D N 2.944 123.144 120.400 -0.333 0.000 2.708 201 D HA -0.187 4.453 4.640 0.001 0.000 0.236 201 D C -0.099 176.187 176.300 -0.024 0.000 1.146 201 D CA 1.454 55.372 54.000 -0.137 0.000 0.662 201 D CB -1.155 39.587 40.800 -0.097 0.000 1.059 201 D HN 0.730 nan 8.370 nan 0.000 0.428 202 G N -0.314 108.488 108.800 0.005 0.000 2.325 202 G HA2 0.402 4.363 3.960 0.001 0.000 0.295 202 G HA3 0.402 4.363 3.960 0.001 0.000 0.295 202 G C -1.702 173.292 174.900 0.156 0.000 1.274 202 G CA -0.353 44.800 45.100 0.089 0.000 0.857 202 G HN 0.213 nan 8.290 nan 0.000 0.499 203 N N -0.613 118.208 118.700 0.201 0.000 2.629 203 N HA 0.517 5.257 4.740 0.001 0.000 0.277 203 N C -1.617 174.061 175.510 0.280 0.000 1.188 203 N CA -0.276 52.952 53.050 0.296 0.000 0.835 203 N CB 1.779 40.399 38.487 0.221 0.000 1.420 203 N HN 0.567 nan 8.380 nan 0.000 0.542 204 V N 3.414 123.554 119.914 0.377 0.000 2.531 204 V HA 0.557 4.678 4.120 0.001 0.000 0.301 204 V C -0.567 175.738 176.094 0.352 0.000 1.034 204 V CA -0.546 61.930 62.300 0.293 0.000 0.865 204 V CB 1.788 33.760 31.823 0.248 0.000 0.995 204 V HN 0.563 nan 8.190 nan 0.000 0.424 205 Q N 3.350 123.289 119.800 0.232 0.000 2.331 205 Q HA 0.560 4.900 4.340 0.001 0.000 0.272 205 Q C -1.412 174.677 176.000 0.149 0.000 1.062 205 Q CA -0.936 54.999 55.803 0.220 0.000 0.806 205 Q CB 3.239 32.062 28.738 0.143 0.000 1.312 205 Q HN 0.615 nan 8.270 nan 0.000 0.431 206 L N 2.674 123.999 121.223 0.171 0.000 2.276 206 L HA 0.477 4.817 4.340 0.001 0.000 0.286 206 L C -1.360 175.589 176.870 0.130 0.000 1.061 206 L CA -0.225 54.695 54.840 0.133 0.000 0.807 206 L CB 1.281 43.448 42.059 0.179 0.000 1.177 206 L HN 0.416 nan 8.230 nan 0.000 0.429 207 V N 4.742 124.712 119.914 0.094 0.000 2.483 207 V HA 0.722 4.842 4.120 0.001 0.000 0.297 207 V C -0.288 175.868 176.094 0.104 0.000 1.027 207 V CA -0.319 62.039 62.300 0.096 0.000 0.855 207 V CB 1.505 33.367 31.823 0.066 0.000 0.995 207 V HN 0.874 nan 8.190 nan 0.000 0.424 208 S N 3.441 119.225 115.700 0.141 0.000 2.556 208 S HA 0.871 5.341 4.470 0.001 0.000 0.271 208 S C -1.351 173.386 174.600 0.229 0.000 1.135 208 S CA -0.521 57.778 58.200 0.166 0.000 0.858 208 S CB 1.598 64.912 63.200 0.191 0.000 1.114 208 S HN 1.233 nan 8.310 nan 0.000 0.468 209 H N 0.496 119.605 119.070 0.065 0.000 3.042 209 H HA 0.718 5.274 4.556 0.000 0.000 0.346 209 H C -1.411 173.817 175.328 -0.166 0.000 1.294 209 H CA -0.890 55.111 56.048 -0.079 0.000 1.141 209 H CB 1.256 30.940 29.762 -0.131 0.000 1.872 209 H HN 0.591 nan 8.280 nan 0.000 0.541 210 K N 1.721 121.890 120.400 -0.385 0.000 2.482 210 K HA 0.281 4.601 4.320 0.001 0.000 0.251 210 K C -1.582 174.843 176.600 -0.292 0.000 0.936 210 K CA -0.841 55.189 56.287 -0.429 0.000 0.791 210 K CB 1.672 33.787 32.500 -0.642 0.000 1.213 210 K HN 0.716 nan 8.250 nan 0.000 0.428 211 D N 4.040 124.326 120.400 -0.191 0.000 2.210 211 D HA 0.314 4.954 4.640 0.001 0.000 0.249 211 D C -0.017 176.155 176.300 -0.214 0.000 1.078 211 D CA -0.185 53.705 54.000 -0.182 0.000 0.875 211 D CB 1.143 41.882 40.800 -0.102 0.000 1.175 211 D HN 0.340 nan 8.370 nan 0.000 0.440 212 I N 1.454 121.849 120.570 -0.291 0.000 2.474 212 I HA 0.280 4.450 4.170 0.001 0.000 0.294 212 I C -0.023 175.973 176.117 -0.202 0.000 1.005 212 I CA -0.575 60.576 61.300 -0.248 0.000 1.113 212 I CB 1.708 39.484 38.000 -0.372 0.000 1.289 212 I HN 0.263 nan 8.210 nan 0.000 0.436 213 Q N 4.451 124.190 119.800 -0.101 0.000 2.304 213 Q HA 0.504 4.845 4.340 0.001 0.000 0.270 213 Q C -1.850 174.141 176.000 -0.015 0.000 1.035 213 Q CA -0.366 55.394 55.803 -0.072 0.000 0.781 213 Q CB 2.515 31.218 28.738 -0.058 0.000 1.261 213 Q HN 0.687 nan 8.270 nan 0.000 0.444 214 D N 0.480 120.881 120.400 0.001 0.000 2.851 214 D HA 0.526 5.167 4.640 0.001 0.000 0.339 214 D C -1.751 174.582 176.300 0.054 0.000 1.347 214 D CA 0.007 54.037 54.000 0.049 0.000 0.888 214 D CB 2.008 42.873 40.800 0.107 0.000 1.431 214 D HN 0.545 nan 8.370 nan 0.000 0.509 215 S N -0.726 115.027 115.700 0.088 0.000 2.537 215 S HA 0.750 5.220 4.470 0.001 0.000 0.270 215 S C -1.019 173.669 174.600 0.147 0.000 1.142 215 S CA -0.660 57.604 58.200 0.107 0.000 0.870 215 S CB 1.129 64.377 63.200 0.080 0.000 1.112 215 S HN 0.781 nan 8.310 nan 0.000 0.466 216 V N -0.840 119.192 119.914 0.197 0.000 2.962 216 V HA 0.648 4.768 4.120 0.001 0.000 0.313 216 V C -0.705 175.514 176.094 0.209 0.000 1.099 216 V CA -1.110 61.326 62.300 0.225 0.000 0.971 216 V CB 1.697 33.727 31.823 0.346 0.000 1.028 216 V HN 0.923 nan 8.190 nan 0.000 0.430 217 Q N 1.236 121.131 119.800 0.160 0.000 2.337 217 Q HA 0.406 4.746 4.340 0.001 0.000 0.270 217 Q C -0.380 175.712 176.000 0.153 0.000 1.002 217 Q CA 0.178 56.058 55.803 0.129 0.000 0.888 217 Q CB 1.982 30.771 28.738 0.086 0.000 1.222 217 Q HN 0.773 nan 8.270 nan 0.000 0.400 218 V N 2.175 122.179 119.914 0.150 0.000 2.547 218 V HA 0.524 4.645 4.120 0.001 0.000 0.299 218 V C -0.134 176.048 176.094 0.146 0.000 1.040 218 V CA 0.197 62.600 62.300 0.173 0.000 0.913 218 V CB 1.887 33.822 31.823 0.186 0.000 0.992 218 V HN 0.921 nan 8.190 nan 0.000 0.449 219 S N 2.845 118.643 115.700 0.164 0.000 4.019 219 S HA 0.348 4.818 4.470 0.001 0.000 0.199 219 S C 0.100 174.785 174.600 0.141 0.000 1.177 219 S CA 0.281 58.547 58.200 0.110 0.000 1.478 219 S CB 0.737 63.949 63.200 0.021 0.000 1.580 219 S HN 0.913 nan 8.310 nan 0.000 0.766 220 S N 2.036 117.721 115.700 -0.026 0.000 2.593 220 S HA 0.107 4.577 4.470 0.001 0.000 0.269 220 S C 0.960 175.238 174.600 -0.538 0.000 1.334 220 S CA 0.153 58.265 58.200 -0.146 0.000 1.015 220 S CB 0.238 63.345 63.200 -0.155 0.000 0.912 220 S HN 0.609 nan 8.310 nan 0.000 0.541 221 D N 3.240 123.133 120.400 -0.846 0.000 2.106 221 D HA -0.165 4.476 4.640 0.001 0.000 0.191 221 D C 1.938 177.648 176.300 -0.984 0.000 0.997 221 D CA 1.775 54.786 54.000 -1.648 0.000 0.834 221 D CB -1.064 38.970 40.800 -1.276 0.000 0.956 221 D HN 0.342 nan 8.370 nan 0.000 0.448 222 V N 0.627 120.198 119.914 -0.571 0.000 2.295 222 V HA -0.241 3.880 4.120 0.001 0.000 0.246 222 V C 2.784 178.669 176.094 -0.349 0.000 1.049 222 V CA 2.041 64.109 62.300 -0.387 0.000 1.024 222 V CB -0.855 30.816 31.823 -0.253 0.000 0.648 222 V HN 0.186 nan 8.190 nan 0.000 0.447 223 Q N 0.189 119.802 119.800 -0.312 0.000 2.167 223 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 223 Q C 2.136 177.965 176.000 -0.286 0.000 0.970 223 Q CA 2.326 57.989 55.803 -0.234 0.000 0.855 223 Q CB -0.591 28.051 28.738 -0.159 0.000 0.911 223 Q HN 0.675 nan 8.270 nan 0.000 0.438 224 T N 0.103 114.405 114.554 -0.420 0.000 2.737 224 T HA -0.063 4.288 4.350 0.001 0.000 0.265 224 T C 1.768 176.002 174.700 -0.776 0.000 1.038 224 T CA 1.267 63.038 62.100 -0.548 0.000 1.144 224 T CB -0.695 67.861 68.868 -0.519 0.000 0.866 224 T HN 0.443 nan 8.240 nan 0.000 0.434 225 A N 2.200 124.604 122.820 -0.693 0.000 1.903 225 A HA -0.274 4.046 4.320 0.001 0.000 0.219 225 A C 2.246 179.642 177.584 -0.313 0.000 1.191 225 A CA 2.142 53.878 52.037 -0.503 0.000 0.638 225 A CB -0.633 18.150 19.000 -0.362 0.000 0.823 225 A HN 0.511 nan 8.150 nan 0.000 0.451 226 K N -0.732 119.517 120.400 -0.252 0.000 2.063 226 K HA -0.159 4.162 4.320 0.001 0.000 0.208 226 K C 2.046 178.574 176.600 -0.119 0.000 1.048 226 K CA 1.435 57.630 56.287 -0.154 0.000 0.928 226 K CB -0.182 32.243 32.500 -0.124 0.000 0.713 226 K HN 0.463 nan 8.250 nan 0.000 0.442 227 E N 0.527 120.649 120.200 -0.130 0.000 2.058 227 E HA -0.165 4.185 4.350 0.001 0.000 0.194 227 E C 2.018 178.672 176.600 0.090 0.000 0.997 227 E CA 1.305 57.694 56.400 -0.019 0.000 0.801 227 E CB -0.351 29.351 29.700 0.004 0.000 0.746 227 E HN 0.381 nan 8.360 nan 0.000 0.450 228 F N 0.269 120.070 119.950 -0.249 0.000 2.095 228 F HA -0.220 4.307 4.527 0.000 0.000 0.298 228 F C 2.453 178.047 175.800 -0.344 0.000 1.104 228 F CA 0.133 57.887 58.000 -0.410 0.000 1.232 228 F CB -0.208 38.261 39.000 -0.885 0.000 0.987 228 F HN 0.022 nan 8.300 nan 0.000 0.475 229 I N 0.675 121.164 120.570 -0.135 0.000 2.286 229 I HA -0.271 3.900 4.170 0.001 0.000 0.248 229 I C 2.215 178.147 176.117 -0.309 0.000 1.115 229 I CA 1.438 62.556 61.300 -0.302 0.000 1.392 229 I CB -0.611 37.259 38.000 -0.217 0.000 1.065 229 I HN -0.057 nan 8.210 nan 0.000 0.418 230 K N 0.618 120.929 120.400 -0.149 0.000 2.057 230 K HA -0.138 4.182 4.320 0.001 0.000 0.207 230 K C 2.004 178.545 176.600 -0.099 0.000 1.049 230 K CA 1.353 57.585 56.287 -0.092 0.000 0.931 230 K CB -0.066 32.418 32.500 -0.027 0.000 0.714 230 K HN 0.098 nan 8.250 nan 0.000 0.440 231 I N 1.255 121.773 120.570 -0.086 0.000 2.179 231 I HA -0.264 3.906 4.170 0.001 0.000 0.242 231 I C 2.253 178.198 176.117 -0.286 0.000 1.088 231 I CA 1.452 62.707 61.300 -0.075 0.000 1.357 231 I CB -0.906 37.112 38.000 0.030 0.000 1.051 231 I HN 0.239 nan 8.210 nan 0.000 0.409 232 I N 0.656 120.849 120.570 -0.628 0.000 2.163 232 I HA -0.327 3.844 4.170 0.001 0.000 0.243 232 I C 2.650 178.521 176.117 -0.410 0.000 1.085 232 I CA 1.639 62.354 61.300 -0.976 0.000 1.347 232 I CB -0.406 36.881 38.000 -1.189 0.000 1.044 232 I HN 0.332 nan 8.210 nan 0.000 0.408 233 E N 1.238 121.189 120.200 -0.415 0.000 2.051 233 E HA -0.251 4.099 4.350 0.001 0.000 0.192 233 E C 1.956 178.592 176.600 0.060 0.000 0.991 233 E CA 1.536 57.861 56.400 -0.125 0.000 0.799 233 E CB 0.043 29.713 29.700 -0.050 0.000 0.748 233 E HN 0.415 nan 8.360 nan 0.000 0.449 234 N N 0.652 119.378 118.700 0.042 0.000 2.120 234 N HA -0.161 4.579 4.740 0.001 0.000 0.188 234 N C 1.644 177.257 175.510 0.172 0.000 1.024 234 N CA 1.507 54.619 53.050 0.103 0.000 0.852 234 N CB -0.598 37.939 38.487 0.084 0.000 1.003 234 N HN 0.293 nan 8.380 nan 0.000 0.424 235 A N 1.417 124.370 122.820 0.221 0.000 1.873 235 A HA -0.132 4.188 4.320 0.001 0.000 0.215 235 A C 2.088 179.924 177.584 0.421 0.000 1.186 235 A CA 1.396 53.642 52.037 0.349 0.000 0.616 235 A CB -0.507 18.840 19.000 0.578 0.000 0.823 235 A HN 0.342 nan 8.150 nan 0.000 0.442 236 E N -0.076 120.409 120.200 0.474 0.000 2.077 236 E HA -0.181 4.170 4.350 0.001 0.000 0.193 236 E C 1.773 178.609 176.600 0.393 0.000 0.989 236 E CA 1.120 57.864 56.400 0.574 0.000 0.800 236 E CB -0.280 29.779 29.700 0.598 0.000 0.746 236 E HN 0.515 nan 8.360 nan 0.000 0.452 237 N N 1.170 120.026 118.700 0.259 0.000 2.120 237 N HA -0.198 4.543 4.740 0.001 0.000 0.188 237 N C 1.707 177.328 175.510 0.186 0.000 1.024 237 N CA 1.015 54.171 53.050 0.176 0.000 0.852 237 N CB -0.252 38.319 38.487 0.141 0.000 1.003 237 N HN 0.306 nan 8.380 nan 0.000 0.424 238 E N -0.551 119.782 120.200 0.221 0.000 2.077 238 E HA -0.226 4.124 4.350 0.001 0.000 0.193 238 E C 1.775 178.532 176.600 0.261 0.000 0.989 238 E CA 0.797 57.320 56.400 0.204 0.000 0.800 238 E CB -0.132 29.687 29.700 0.197 0.000 0.746 238 E HN 0.381 nan 8.360 nan 0.000 0.452 239 Y N 1.458 121.877 120.300 0.198 0.000 2.163 239 Y HA -0.153 4.397 4.550 0.001 0.000 0.288 239 Y C 2.063 178.093 175.900 0.216 0.000 1.136 239 Y CA 2.004 60.232 58.100 0.214 0.000 1.147 239 Y CB -0.471 38.172 38.460 0.304 0.000 0.987 239 Y HN 0.068 nan 8.280 nan 0.000 0.509 240 Q N -0.822 119.056 119.800 0.131 0.000 2.096 240 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 240 Q C 2.144 178.146 176.000 0.004 0.000 0.982 240 Q CA 2.368 58.167 55.803 -0.007 0.000 0.850 240 Q CB -0.326 28.421 28.738 0.016 0.000 0.901 240 Q HN 0.408 nan 8.270 nan 0.000 0.422 241 T N 0.639 115.226 114.554 0.056 0.000 2.746 241 T HA -0.161 4.189 4.350 0.001 0.000 0.267 241 T C 1.886 176.620 174.700 0.056 0.000 1.039 241 T CA 1.228 63.358 62.100 0.050 0.000 1.142 241 T CB -0.307 68.600 68.868 0.065 0.000 0.866 241 T HN 0.419 nan 8.240 nan 0.000 0.444 242 A N 0.936 123.804 122.820 0.080 0.000 1.933 242 A HA -0.004 4.317 4.320 0.001 0.000 0.218 242 A C 2.267 179.887 177.584 0.059 0.000 1.175 242 A CA 1.120 53.207 52.037 0.083 0.000 0.628 242 A CB -0.749 18.330 19.000 0.132 0.000 0.814 242 A HN 0.521 nan 8.150 nan 0.000 0.444 243 I N -0.351 120.225 120.570 0.011 0.000 2.179 243 I HA -0.241 3.929 4.170 0.001 0.000 0.242 243 I C 2.696 178.914 176.117 0.169 0.000 1.088 243 I CA 1.515 62.840 61.300 0.041 0.000 1.357 243 I CB -0.248 37.719 38.000 -0.056 0.000 1.051 243 I HN 0.229 nan 8.210 nan 0.000 0.409 244 S N 0.172 115.931 115.700 0.098 0.000 2.382 244 S HA -0.204 4.267 4.470 0.001 0.000 0.228 244 S C 1.835 176.501 174.600 0.110 0.000 1.027 244 S CA 1.329 59.581 58.200 0.087 0.000 0.991 244 S CB -0.289 62.916 63.200 0.009 0.000 0.823 244 S HN 0.469 nan 8.310 nan 0.000 0.469 245 E N 1.142 121.390 120.200 0.080 0.000 2.110 245 E HA -0.109 4.241 4.350 0.001 0.000 0.193 245 E C 1.759 178.401 176.600 0.070 0.000 0.988 245 E CA 0.855 57.295 56.400 0.067 0.000 0.804 245 E CB -0.163 29.569 29.700 0.052 0.000 0.745 245 E HN 0.364 nan 8.360 nan 0.000 0.458 246 N N 0.287 119.028 118.700 0.069 0.000 2.142 246 N HA -0.140 4.600 4.740 0.001 0.000 0.186 246 N C 1.591 177.099 175.510 -0.003 0.000 1.023 246 N CA 1.013 54.072 53.050 0.015 0.000 0.852 246 N CB -0.465 38.004 38.487 -0.030 0.000 0.998 246 N HN 0.236 nan 8.380 nan 0.000 0.424 247 Y N 1.333 121.624 120.300 -0.014 0.000 2.128 247 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 247 Y C 2.742 178.630 175.900 -0.019 0.000 1.154 247 Y CA 1.668 59.753 58.100 -0.025 0.000 1.149 247 Y CB -0.215 38.221 38.460 -0.039 0.000 0.976 247 Y HN 0.101 nan 8.280 nan 0.000 0.505 248 Q N -0.332 119.560 119.800 0.153 0.000 2.079 248 Q HA -0.138 4.202 4.340 0.001 0.000 0.200 248 Q C 2.112 178.150 176.000 0.064 0.000 0.974 248 Q CA 2.388 58.244 55.803 0.088 0.000 0.840 248 Q CB -0.447 28.328 28.738 0.063 0.000 0.898 248 Q HN 0.350 nan 8.270 nan 0.000 0.430 249 T N 0.263 114.847 114.554 0.051 0.000 2.777 249 T HA -0.109 4.241 4.350 0.001 0.000 0.266 249 T C 1.714 176.436 174.700 0.037 0.000 1.040 249 T CA 1.553 63.675 62.100 0.037 0.000 1.141 249 T CB -0.191 68.693 68.868 0.026 0.000 0.868 249 T HN 0.292 nan 8.240 nan 0.000 0.444 250 M N 1.096 120.706 119.600 0.017 0.000 2.149 250 M HA -0.101 4.379 4.480 0.001 0.000 0.261 250 M C 2.544 178.889 176.300 0.075 0.000 1.064 250 M CA 1.295 56.605 55.300 0.016 0.000 1.102 250 M CB -0.369 32.190 32.600 -0.070 0.000 1.369 250 M HN 0.168 nan 8.290 nan 0.000 0.408 251 S N 0.034 115.776 115.700 0.072 0.000 2.377 251 S HA -0.086 4.384 4.470 0.001 0.000 0.223 251 S C 1.290 175.976 174.600 0.144 0.000 1.030 251 S CA 1.056 59.319 58.200 0.105 0.000 0.970 251 S CB -0.212 63.030 63.200 0.069 0.000 0.830 251 S HN 0.426 nan 8.310 nan 0.000 0.473 252 D N 0.325 120.782 120.400 0.094 0.000 2.348 252 D HA 0.145 4.785 4.640 0.001 0.000 0.211 252 D C 1.372 177.710 176.300 0.063 0.000 0.998 252 D CA 0.769 54.814 54.000 0.075 0.000 0.873 252 D CB 0.205 41.036 40.800 0.051 0.000 0.925 252 D HN 0.324 nan 8.370 nan 0.000 0.524 253 T N -1.116 113.478 114.554 0.067 0.000 3.330 253 T HA 0.020 4.371 4.350 0.001 0.000 0.240 253 T C 1.894 176.624 174.700 0.050 0.000 0.988 253 T CA 0.459 62.585 62.100 0.045 0.000 1.253 253 T CB -0.272 68.616 68.868 0.033 0.000 1.163 253 T HN -0.096 nan 8.240 nan 0.000 0.382 254 T N 2.632 117.226 114.554 0.066 0.000 2.674 254 T HA -0.030 4.321 4.350 0.001 0.000 0.265 254 T C 1.630 176.391 174.700 0.101 0.000 1.039 254 T CA 1.294 63.434 62.100 0.067 0.000 1.150 254 T CB -0.519 68.387 68.868 0.063 0.000 0.864 254 T HN 0.231 nan 8.240 nan 0.000 0.427 255 F N 2.261 122.207 119.950 -0.006 0.000 2.102 255 F HA -0.018 4.510 4.527 0.000 0.000 0.298 255 F C 2.185 177.985 175.800 -0.000 0.000 1.105 255 F CA 1.190 59.188 58.000 -0.003 0.000 1.239 255 F CB -0.297 38.702 39.000 -0.002 0.000 0.991 255 F HN -0.033 nan 8.300 nan 0.000 0.474 256 K N 0.069 120.429 120.400 -0.067 0.000 2.063 256 K HA -0.170 4.150 4.320 0.001 0.000 0.208 256 K C 2.217 178.719 176.600 -0.164 0.000 1.048 256 K CA 1.378 57.569 56.287 -0.159 0.000 0.928 256 K CB -0.592 31.891 32.500 -0.027 0.000 0.713 256 K HN 0.361 nan 8.250 nan 0.000 0.442 257 A N 1.081 123.846 122.820 -0.090 0.000 2.066 257 A HA -0.049 4.272 4.320 0.001 0.000 0.218 257 A C 2.026 179.555 177.584 -0.091 0.000 1.157 257 A CA 0.858 52.852 52.037 -0.071 0.000 0.670 257 A CB -0.385 18.597 19.000 -0.031 0.000 0.804 257 A HN 0.141 nan 8.150 nan 0.000 0.453 258 L N -1.622 119.526 121.223 -0.125 0.000 2.056 258 L HA -0.004 4.337 4.340 0.001 0.000 0.207 258 L C 1.516 178.304 176.870 -0.135 0.000 1.078 258 L CA 1.021 55.795 54.840 -0.110 0.000 0.749 258 L CB -0.068 41.937 42.059 -0.091 0.000 0.901 258 L HN 0.399 nan 8.230 nan 0.000 0.433 259 R N -0.565 119.803 120.500 -0.221 0.000 2.566 259 R HA 0.334 4.674 4.340 0.001 0.000 0.271 259 R C -0.843 175.339 176.300 -0.196 0.000 1.071 259 R CA -0.691 55.301 56.100 -0.180 0.000 0.915 259 R CB 1.581 31.781 30.300 -0.167 0.000 1.228 259 R HN -0.007 nan 8.270 nan 0.000 0.449 260 R N 1.967 122.393 120.500 -0.122 0.000 2.738 260 R HA 0.040 4.381 4.340 0.001 0.000 0.268 260 R C 0.915 177.162 176.300 -0.089 0.000 1.062 260 R CA -0.004 56.037 56.100 -0.099 0.000 1.158 260 R CB 0.697 30.957 30.300 -0.067 0.000 1.046 260 R HN 0.657 nan 8.270 nan 0.000 0.493 261 Q N 0.484 120.244 119.800 -0.067 0.000 2.083 261 Q HA 0.027 4.367 4.340 0.001 0.000 0.198 261 Q C 0.235 176.223 176.000 -0.021 0.000 0.969 261 Q CA 1.027 56.808 55.803 -0.036 0.000 0.838 261 Q CB 0.210 28.939 28.738 -0.017 0.000 0.900 261 Q HN 0.406 nan 8.270 nan 0.000 0.436 262 L N -0.172 121.036 121.223 -0.025 0.000 2.424 262 L HA 0.441 4.781 4.340 0.001 0.000 0.258 262 L C -2.477 174.373 176.870 -0.033 0.000 0.995 262 L CA -2.482 52.345 54.840 -0.022 0.000 0.821 262 L CB 2.146 44.196 42.059 -0.014 0.000 1.383 262 L HN -0.136 nan 8.230 nan 0.000 0.410 263 P HA 0.001 nan 4.420 nan 0.000 0.271 263 P C 0.944 178.219 177.300 -0.042 0.000 1.244 263 P CA -0.477 62.593 63.100 -0.050 0.000 0.793 263 P CB 0.451 32.110 31.700 -0.069 0.000 0.984 264 V N -1.670 118.219 119.914 -0.042 0.000 2.568 264 V HA -0.242 3.879 4.120 0.001 0.000 0.253 264 V C 1.800 177.875 176.094 -0.031 0.000 1.072 264 V CA 2.450 64.729 62.300 -0.034 0.000 1.084 264 V CB -2.585 29.218 31.823 -0.033 0.000 0.676 264 V HN 0.699 nan 8.190 nan 0.000 0.469 265 T N -2.523 112.009 114.554 -0.037 0.000 3.051 265 T HA -0.102 4.249 4.350 0.001 0.000 0.269 265 T C 1.294 175.979 174.700 -0.025 0.000 1.127 265 T CA 0.899 62.980 62.100 -0.033 0.000 1.107 265 T CB -0.632 68.211 68.868 -0.041 0.000 0.898 265 T HN 0.626 nan 8.240 nan 0.000 0.517 266 R N 0.163 120.649 120.500 -0.024 0.000 3.758 266 R HA -0.133 4.208 4.340 0.001 0.000 0.299 266 R C -0.054 176.238 176.300 -0.012 0.000 1.182 266 R CA 1.022 57.112 56.100 -0.016 0.000 0.809 266 R CB -2.629 27.664 30.300 -0.012 0.000 1.249 266 R HN 0.579 nan 8.270 nan 0.000 0.497 267 T N -0.640 113.903 114.554 -0.017 0.000 2.896 267 T HA 0.411 4.762 4.350 0.001 0.000 0.297 267 T C -0.375 174.316 174.700 -0.015 0.000 1.108 267 T CA -0.894 61.199 62.100 -0.011 0.000 1.004 267 T CB 1.461 70.322 68.868 -0.011 0.000 1.159 267 T HN 0.093 nan 8.240 nan 0.000 0.499 268 K N 1.828 122.231 120.400 0.004 0.000 2.286 268 K HA 0.270 4.590 4.320 0.001 0.000 0.256 268 K C 0.311 176.891 176.600 -0.033 0.000 0.999 268 K CA -0.207 56.087 56.287 0.013 0.000 0.908 268 K CB 0.357 32.897 32.500 0.067 0.000 0.981 268 K HN 0.506 nan 8.250 nan 0.000 0.500 269 I N 1.547 122.060 120.570 -0.095 0.000 2.648 269 I HA -0.124 4.046 4.170 0.001 0.000 0.284 269 I C 0.605 176.579 176.117 -0.238 0.000 1.153 269 I CA 0.147 61.264 61.300 -0.306 0.000 1.426 269 I CB 0.285 37.856 38.000 -0.715 0.000 1.381 269 I HN 0.509 nan 8.210 nan 0.000 0.571 270 D N 5.861 126.136 120.400 -0.208 0.000 2.441 270 D HA 0.058 4.698 4.640 0.001 0.000 0.221 270 D C 0.447 176.690 176.300 -0.096 0.000 1.156 270 D CA -0.215 53.742 54.000 -0.072 0.000 0.896 270 D CB 0.398 41.172 40.800 -0.042 0.000 1.028 270 D HN 0.327 nan 8.370 nan 0.000 0.509 271 W N 2.715 124.015 121.300 -0.001 0.000 2.402 271 W HA -0.087 4.574 4.660 0.001 0.000 0.286 271 W C 1.771 178.290 176.519 -0.001 0.000 1.221 271 W CA 0.099 57.443 57.345 -0.001 0.000 1.257 271 W CB -0.146 29.314 29.460 -0.000 0.000 1.120 271 W HN 0.391 nan 8.180 nan 0.000 0.551 272 N N 0.532 119.346 118.700 0.189 0.000 2.166 272 N HA -0.177 4.564 4.740 0.001 0.000 0.186 272 N C 1.540 177.085 175.510 0.060 0.000 1.019 272 N CA 1.442 54.559 53.050 0.111 0.000 0.856 272 N CB -0.761 37.773 38.487 0.079 0.000 0.993 272 N HN 0.227 nan 8.380 nan 0.000 0.426 273 K N 0.569 120.983 120.400 0.024 0.000 2.026 273 K HA -0.051 4.269 4.320 0.001 0.000 0.208 273 K C 1.882 178.466 176.600 -0.027 0.000 1.048 273 K CA 0.819 57.098 56.287 -0.013 0.000 0.929 273 K CB -0.226 32.249 32.500 -0.042 0.000 0.713 273 K HN -0.022 nan 8.250 nan 0.000 0.439 274 I N 1.238 121.773 120.570 -0.059 0.000 2.454 274 I HA -0.211 3.959 4.170 0.001 0.000 0.254 274 I C 1.568 177.686 176.117 0.001 0.000 1.156 274 I CA 1.192 62.442 61.300 -0.083 0.000 1.433 274 I CB 0.097 37.967 38.000 -0.216 0.000 1.082 274 I HN 0.203 nan 8.210 nan 0.000 0.432 275 L N -0.997 120.255 121.223 0.049 0.000 2.509 275 L HA 0.062 4.402 4.340 0.001 0.000 0.222 275 L C 1.436 178.328 176.870 0.036 0.000 1.123 275 L CA -0.182 54.697 54.840 0.065 0.000 0.856 275 L CB -0.475 41.641 42.059 0.095 0.000 0.985 275 L HN 0.032 nan 8.230 nan 0.000 0.456 276 S N 0.000 115.713 115.700 0.021 0.000 2.498 276 S HA 0.000 4.470 4.470 0.001 0.000 0.327 276 S CA 0.000 58.207 58.200 0.012 0.000 1.107 276 S CB 0.000 63.202 63.200 0.003 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517