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 2byq_1_A DATA FIRST_RESID -5 DATA SEQUENCE DDDDKLHSQA NLMRLKSDLF NRSPMYPGPT KDDPLTVTLG FTLQDIVKAD DATA SEQUENCE SSTNEVDLVY YEQQRWKLNS LMWDPNEYGN ITDFRTSAAD IWTPDITAYS DATA SEQUENCE STRPVQVLSP QIAVVTHDGS VMFIPAQRLS FMcDPTGVDS EEGATcAVKF DATA SEQUENCE GSWVYSGFEI DLKTDTDQVD LSSYYASSKY EILSATQTRQ VQHYSCCPEP DATA SEQUENCE YIDVNLVVKF RERR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -5 D C 0.000 176.302 176.300 0.003 0.000 2.045 -5 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 -5 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 -4 D N 0.417 120.822 120.400 0.009 0.000 2.305 -4 D HA 0.011 4.650 4.640 -0.001 0.000 0.206 -4 D C 1.592 177.913 176.300 0.035 0.000 0.974 -4 D CA 0.586 54.597 54.000 0.019 0.000 0.871 -4 D CB 0.146 40.956 40.800 0.016 0.000 0.947 -4 D HN 0.280 nan 8.370 nan 0.000 0.516 -3 D N 0.624 121.044 120.400 0.033 0.000 2.117 -3 D HA -0.128 4.511 4.640 -0.001 0.000 0.197 -3 D C 1.367 177.716 176.300 0.081 0.000 0.987 -3 D CA 0.913 54.953 54.000 0.066 0.000 0.829 -3 D CB -0.180 40.639 40.800 0.032 0.000 0.961 -3 D HN 0.230 nan 8.370 nan 0.000 0.460 -2 D N 0.420 120.820 120.400 0.000 0.000 2.104 -2 D HA -0.111 4.528 4.640 -0.001 0.000 0.194 -2 D C 1.960 178.292 176.300 0.052 0.000 0.994 -2 D CA 1.015 55.004 54.000 -0.018 0.000 0.830 -2 D CB 0.081 40.863 40.800 -0.030 0.000 0.959 -2 D HN 0.139 nan 8.370 nan 0.000 0.452 -1 K N 0.220 120.649 120.400 0.049 0.000 2.044 -1 K HA -0.132 4.187 4.320 -0.001 0.000 0.210 -1 K C 2.051 178.692 176.600 0.069 0.000 1.049 -1 K CA 0.603 56.919 56.287 0.050 0.000 0.927 -1 K CB -0.261 32.260 32.500 0.034 0.000 0.713 -1 K HN 0.151 nan 8.250 nan 0.000 0.443 0 L N 0.953 122.231 121.223 0.093 0.000 2.083 0 L HA -0.215 4.125 4.340 -0.001 0.000 0.209 0 L C 1.993 178.904 176.870 0.069 0.000 1.083 0 L CA 2.009 56.895 54.840 0.077 0.000 0.752 0 L CB -0.564 41.539 42.059 0.074 0.000 0.899 0 L HN 0.305 nan 8.230 nan 0.000 0.433 1 H N -0.467 118.599 119.070 -0.007 0.000 2.333 1 H HA -0.095 4.461 4.556 -0.001 0.000 0.302 1 H C 2.537 177.861 175.328 -0.007 0.000 1.075 1 H CA 1.672 57.715 56.048 -0.008 0.000 1.348 1 H CB -0.328 29.430 29.762 -0.007 0.000 1.393 1 H HN 0.453 nan 8.280 nan 0.000 0.509 2 S N 0.193 115.969 115.700 0.127 0.000 2.440 2 S HA -0.257 4.212 4.470 -0.001 0.000 0.240 2 S C 1.849 176.466 174.600 0.028 0.000 1.014 2 S CA 1.620 59.861 58.200 0.068 0.000 0.980 2 S CB -0.137 63.097 63.200 0.056 0.000 0.775 2 S HN 0.501 nan 8.310 nan 0.000 0.499 3 Q N 0.149 119.958 119.800 0.016 0.000 2.349 3 Q HA 0.396 4.735 4.340 -0.001 0.000 0.209 3 Q C 2.515 178.489 176.000 -0.043 0.000 0.920 3 Q CA 0.620 56.413 55.803 -0.017 0.000 0.901 3 Q CB -0.259 28.473 28.738 -0.010 0.000 1.021 3 Q HN 0.694 nan 8.270 nan 0.000 0.519 4 A N 1.294 124.082 122.820 -0.052 0.000 1.940 4 A HA -0.231 4.089 4.320 -0.001 0.000 0.219 4 A C 1.738 179.286 177.584 -0.059 0.000 1.176 4 A CA 1.711 53.701 52.037 -0.079 0.000 0.631 4 A CB -0.435 18.479 19.000 -0.142 0.000 0.814 4 A HN 0.248 nan 8.150 nan 0.000 0.446 5 N N -0.508 118.174 118.700 -0.031 0.000 2.171 5 N HA -0.090 4.649 4.740 -0.001 0.000 0.184 5 N C 1.585 177.064 175.510 -0.051 0.000 1.021 5 N CA 1.331 54.385 53.050 0.006 0.000 0.854 5 N CB -0.459 38.057 38.487 0.049 0.000 0.994 5 N HN 0.397 nan 8.380 nan 0.000 0.426 6 L N 0.672 121.829 121.223 -0.110 0.000 2.056 6 L HA 0.057 4.396 4.340 -0.001 0.000 0.207 6 L C 2.114 178.808 176.870 -0.295 0.000 1.078 6 L CA 1.468 56.159 54.840 -0.249 0.000 0.749 6 L CB -0.617 41.333 42.059 -0.182 0.000 0.901 6 L HN 0.183 nan 8.230 nan 0.000 0.433 7 M N -1.197 118.300 119.600 -0.172 0.000 2.279 7 M HA -0.223 4.256 4.480 -0.001 0.000 0.264 7 M C 2.420 178.632 176.300 -0.147 0.000 1.062 7 M CA 1.497 56.711 55.300 -0.145 0.000 1.099 7 M CB -0.065 32.484 32.600 -0.086 0.000 1.394 7 M HN 0.278 nan 8.290 nan 0.000 0.426 8 R N -0.079 120.350 120.500 -0.119 0.000 2.062 8 R HA -0.129 4.210 4.340 -0.001 0.000 0.226 8 R C 2.107 178.328 176.300 -0.132 0.000 1.125 8 R CA 1.225 57.287 56.100 -0.063 0.000 0.966 8 R CB -0.407 29.908 30.300 0.024 0.000 0.861 8 R HN 0.373 nan 8.270 nan 0.000 0.433 9 L N 1.832 122.869 121.223 -0.310 0.000 1.990 9 L HA -0.237 4.103 4.340 -0.001 0.000 0.213 9 L C 1.796 178.172 176.870 -0.824 0.000 1.072 9 L CA 1.989 56.279 54.840 -0.916 0.000 0.755 9 L CB -0.432 40.765 42.059 -1.436 0.000 0.889 9 L HN 0.093 nan 8.230 nan 0.000 0.432 10 K N -0.762 119.175 120.400 -0.773 0.000 2.032 10 K HA -0.204 4.116 4.320 -0.001 0.000 0.209 10 K C 2.331 178.704 176.600 -0.378 0.000 1.048 10 K CA 1.725 57.617 56.287 -0.658 0.000 0.927 10 K CB -0.549 31.733 32.500 -0.364 0.000 0.712 10 K HN 0.532 nan 8.250 nan 0.000 0.441 11 S N 1.624 117.201 115.700 -0.206 0.000 2.351 11 S HA -0.201 4.268 4.470 -0.001 0.000 0.220 11 S C 1.493 176.027 174.600 -0.110 0.000 1.035 11 S CA 2.022 60.170 58.200 -0.087 0.000 1.031 11 S CB -0.375 62.792 63.200 -0.056 0.000 0.928 11 S HN 0.184 nan 8.310 nan 0.000 0.433 12 D N 1.095 121.407 120.400 -0.146 0.000 2.221 12 D HA -0.025 4.614 4.640 -0.001 0.000 0.204 12 D C 1.902 178.111 176.300 -0.152 0.000 0.982 12 D CA 0.834 54.776 54.000 -0.097 0.000 0.857 12 D CB -0.312 40.476 40.800 -0.019 0.000 0.934 12 D HN 0.403 nan 8.370 nan 0.000 0.475 13 L N -0.941 120.074 121.223 -0.347 0.000 2.034 13 L HA -0.030 4.309 4.340 -0.001 0.000 0.203 13 L C 2.178 178.899 176.870 -0.247 0.000 1.074 13 L CA 0.921 55.512 54.840 -0.414 0.000 0.748 13 L CB -0.378 41.206 42.059 -0.791 0.000 0.905 13 L HN 0.013 nan 8.230 nan 0.000 0.439 14 F N 0.129 120.085 119.950 0.009 0.000 2.335 14 F HA -0.049 4.477 4.527 -0.001 0.000 0.296 14 F C 1.554 177.375 175.800 0.035 0.000 1.091 14 F CA 0.388 58.410 58.000 0.038 0.000 1.399 14 F CB -0.105 38.916 39.000 0.034 0.000 1.067 14 F HN 0.260 nan 8.300 nan 0.000 0.520 15 N N 0.496 119.290 118.700 0.157 0.000 2.380 15 N HA 0.230 4.969 4.740 -0.001 0.000 0.255 15 N C -0.524 175.022 175.510 0.060 0.000 1.158 15 N CA -0.127 52.983 53.050 0.100 0.000 0.878 15 N CB 0.473 39.008 38.487 0.081 0.000 1.138 15 N HN 0.050 nan 8.380 nan 0.000 0.509 16 R N 0.263 120.796 120.500 0.055 0.000 2.538 16 R HA 0.231 4.570 4.340 -0.001 0.000 0.292 16 R C -0.644 175.693 176.300 0.061 0.000 1.008 16 R CA -0.476 55.651 56.100 0.045 0.000 0.896 16 R CB 1.236 31.552 30.300 0.026 0.000 1.187 16 R HN 0.101 nan 8.270 nan 0.000 0.440 17 S N 3.091 118.828 115.700 0.063 0.000 3.436 17 S HA -0.116 4.353 4.470 -0.001 0.000 0.393 17 S C -2.288 172.373 174.600 0.102 0.000 0.914 17 S CA -0.231 58.014 58.200 0.075 0.000 1.317 17 S CB -0.850 62.394 63.200 0.074 0.000 0.920 17 S HN 0.437 nan 8.310 nan 0.000 0.564 18 P HA 0.284 nan 4.420 nan 0.000 0.268 18 P C 0.259 177.646 177.300 0.144 0.000 1.205 18 P CA -0.186 62.988 63.100 0.123 0.000 0.771 18 P CB 0.318 32.074 31.700 0.094 0.000 0.858 19 M N 3.220 122.935 119.600 0.192 0.000 3.740 19 M HA -0.241 4.238 4.480 -0.001 0.000 0.160 19 M C -0.898 175.529 176.300 0.212 0.000 1.480 19 M CA 0.353 55.783 55.300 0.217 0.000 1.002 19 M CB -1.687 31.012 32.600 0.164 0.000 1.322 19 M HN 0.371 nan 8.290 nan 0.000 0.434 20 Y N 7.119 127.485 120.300 0.111 0.000 3.064 20 Y HA 0.018 4.567 4.550 -0.001 0.000 0.361 20 Y C -1.679 174.244 175.900 0.038 0.000 1.249 20 Y CA 0.521 58.655 58.100 0.057 0.000 1.605 20 Y CB 0.423 38.922 38.460 0.065 0.000 1.131 20 Y HN 0.606 nan 8.280 nan 0.000 0.589 21 P HA 0.251 nan 4.420 nan 0.000 0.257 21 P C 0.138 177.218 177.300 -0.367 0.000 1.325 21 P CA 0.993 63.930 63.100 -0.273 0.000 0.850 21 P CB 0.110 31.687 31.700 -0.204 0.000 1.324 22 G N 1.096 109.350 108.800 -0.911 0.000 2.707 22 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.686 22 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.686 22 G C -3.098 171.233 174.900 -0.948 0.000 1.315 22 G CA -0.922 43.565 45.100 -1.022 0.000 0.832 22 G HN 0.020 nan 8.290 nan 0.000 0.573 23 P HA 0.458 nan 4.420 nan 0.000 0.272 23 P C 0.307 177.517 177.300 -0.150 0.000 1.240 23 P CA 0.552 63.395 63.100 -0.428 0.000 0.791 23 P CB 1.023 32.459 31.700 -0.440 0.000 0.978 24 T N -2.577 111.924 114.554 -0.089 0.000 2.865 24 T HA 0.325 4.674 4.350 -0.001 0.000 0.294 24 T C 1.137 175.846 174.700 0.014 0.000 1.119 24 T CA -0.949 61.147 62.100 -0.005 0.000 1.007 24 T CB 1.268 70.116 68.868 -0.032 0.000 1.225 24 T HN 0.141 nan 8.240 nan 0.000 0.515 25 K N 0.715 121.135 120.400 0.034 0.000 2.077 25 K HA -0.195 4.124 4.320 -0.001 0.000 0.213 25 K C 1.455 178.057 176.600 0.003 0.000 1.051 25 K CA 2.017 58.320 56.287 0.028 0.000 0.929 25 K CB -0.543 31.946 32.500 -0.018 0.000 0.715 25 K HN 0.633 nan 8.250 nan 0.000 0.451 26 D N 0.447 120.840 120.400 -0.013 0.000 2.269 26 D HA -0.100 4.539 4.640 -0.001 0.000 0.208 26 D C 0.096 176.390 176.300 -0.010 0.000 0.963 26 D CA 0.905 54.896 54.000 -0.015 0.000 0.864 26 D CB 0.076 40.863 40.800 -0.021 0.000 0.936 26 D HN 0.147 nan 8.370 nan 0.000 0.505 27 D N 0.024 120.415 120.400 -0.015 0.000 2.513 27 D HA 0.215 4.854 4.640 -0.001 0.000 0.295 27 D C -2.708 173.580 176.300 -0.019 0.000 1.202 27 D CA -2.022 51.972 54.000 -0.011 0.000 0.849 27 D CB 1.132 41.922 40.800 -0.017 0.000 1.116 27 D HN -0.119 nan 8.370 nan 0.000 0.502 28 P HA 0.306 nan 4.420 nan 0.000 0.274 28 P C -0.899 176.393 177.300 -0.013 0.000 1.231 28 P CA -0.673 62.427 63.100 0.000 0.000 0.790 28 P CB 1.012 32.732 31.700 0.034 0.000 0.951 29 L N 1.696 122.897 121.223 -0.036 0.000 2.408 29 L HA 0.536 4.875 4.340 -0.001 0.000 0.268 29 L C -0.769 176.112 176.870 0.018 0.000 0.986 29 L CA 0.008 54.833 54.840 -0.024 0.000 0.820 29 L CB 2.072 44.061 42.059 -0.116 0.000 1.303 29 L HN 0.218 nan 8.230 nan 0.000 0.411 30 T N 3.980 118.572 114.554 0.063 0.000 2.771 30 T HA 0.605 4.955 4.350 -0.001 0.000 0.281 30 T C -0.778 174.008 174.700 0.143 0.000 0.982 30 T CA -0.332 61.818 62.100 0.082 0.000 0.978 30 T CB 1.269 70.177 68.868 0.066 0.000 0.930 30 T HN 0.326 nan 8.240 nan 0.000 0.447 31 V N 3.949 123.951 119.914 0.146 0.000 2.398 31 V HA 0.398 4.517 4.120 -0.001 0.000 0.286 31 V C 0.481 176.670 176.094 0.158 0.000 1.026 31 V CA -0.801 61.625 62.300 0.210 0.000 0.868 31 V CB 1.720 33.649 31.823 0.176 0.000 0.982 31 V HN 0.903 nan 8.190 nan 0.000 0.443 32 T N 6.911 121.561 114.554 0.161 0.000 2.771 32 T HA 0.579 4.928 4.350 -0.001 0.000 0.291 32 T C -0.254 174.489 174.700 0.072 0.000 0.954 32 T CA -0.109 62.049 62.100 0.097 0.000 1.045 32 T CB 0.368 69.277 68.868 0.069 0.000 0.917 32 T HN 0.339 nan 8.240 nan 0.000 0.484 33 L N 2.759 124.005 121.223 0.037 0.000 2.329 33 L HA 0.800 5.140 4.340 -0.001 0.000 0.279 33 L C 0.573 177.393 176.870 -0.083 0.000 1.014 33 L CA -0.795 54.014 54.840 -0.052 0.000 0.814 33 L CB 1.904 43.957 42.059 -0.010 0.000 1.257 33 L HN 0.757 nan 8.230 nan 0.000 0.424 34 G N 1.742 110.400 108.800 -0.237 0.000 2.682 34 G HA2 0.671 4.630 3.960 -0.001 0.000 0.300 34 G HA3 0.671 4.630 3.960 -0.001 0.000 0.300 34 G C -1.795 172.868 174.900 -0.394 0.000 1.391 34 G CA -0.275 44.723 45.100 -0.169 0.000 0.990 34 G HN 0.254 nan 8.290 nan 0.000 0.501 35 F N 1.129 120.982 119.950 -0.162 0.000 2.460 35 F HA 0.408 4.934 4.527 -0.001 0.000 0.341 35 F C 0.555 176.235 175.800 -0.201 0.000 1.130 35 F CA -0.527 57.331 58.000 -0.236 0.000 0.962 35 F CB 2.684 41.466 39.000 -0.363 0.000 1.171 35 F HN 0.233 nan 8.300 nan 0.000 0.436 36 T N 5.486 119.951 114.554 -0.149 0.000 2.747 36 T HA 0.277 4.626 4.350 -0.001 0.000 0.301 36 T C -0.501 174.097 174.700 -0.171 0.000 0.952 36 T CA -0.333 61.598 62.100 -0.281 0.000 0.983 36 T CB 0.392 68.803 68.868 -0.763 0.000 0.930 36 T HN 0.273 nan 8.240 nan 0.000 0.494 37 L N 4.145 125.366 121.223 -0.003 0.000 2.281 37 L HA 0.351 4.690 4.340 -0.001 0.000 0.285 37 L C 0.904 177.903 176.870 0.214 0.000 1.074 37 L CA 0.367 55.288 54.840 0.135 0.000 0.817 37 L CB 0.887 43.021 42.059 0.125 0.000 1.168 37 L HN 0.639 nan 8.230 nan 0.000 0.434 38 Q N 1.745 121.649 119.800 0.174 0.000 2.390 38 Q HA 0.191 4.530 4.340 -0.001 0.000 0.216 38 Q C -0.580 175.389 176.000 -0.051 0.000 0.916 38 Q CA 0.412 56.267 55.803 0.087 0.000 0.911 38 Q CB 0.763 29.517 28.738 0.026 0.000 1.035 38 Q HN 0.770 nan 8.270 nan 0.000 0.541 39 D N -1.095 119.333 120.400 0.047 0.000 2.836 39 D HA 0.260 4.900 4.640 -0.001 0.000 0.215 39 D C -1.629 174.780 176.300 0.181 0.000 1.255 39 D CA -0.409 53.564 54.000 -0.046 0.000 0.822 39 D CB 1.471 42.215 40.800 -0.094 0.000 1.656 39 D HN -0.027 nan 8.370 nan 0.000 0.511 40 I N 4.038 124.774 120.570 0.277 0.000 2.282 40 I HA 0.131 4.300 4.170 -0.001 0.000 0.290 40 I C 1.546 177.810 176.117 0.245 0.000 1.090 40 I CA -0.463 60.939 61.300 0.170 0.000 1.231 40 I CB 1.290 39.265 38.000 -0.042 0.000 1.434 40 I HN 0.292 nan 8.210 nan 0.000 0.487 41 V N 4.644 124.649 119.914 0.153 0.000 2.270 41 V HA -0.134 3.985 4.120 -0.001 0.000 0.245 41 V C 0.868 177.097 176.094 0.225 0.000 1.043 41 V CA 1.416 63.802 62.300 0.143 0.000 1.014 41 V CB -0.566 31.298 31.823 0.068 0.000 0.645 41 V HN 0.741 nan 8.190 nan 0.000 0.447 42 K N -0.468 120.045 120.400 0.187 0.000 2.527 42 K HA 0.670 4.989 4.320 -0.001 0.000 0.260 42 K C -1.624 175.022 176.600 0.077 0.000 0.937 42 K CA -0.275 56.131 56.287 0.198 0.000 0.826 42 K CB 2.230 34.795 32.500 0.109 0.000 1.359 42 K HN 0.159 nan 8.250 nan 0.000 0.434 43 A N 3.145 126.030 122.820 0.108 0.000 2.410 43 A HA 0.275 4.594 4.320 -0.001 0.000 0.289 43 A C -1.495 176.122 177.584 0.055 0.000 1.200 43 A CA -0.653 51.377 52.037 -0.011 0.000 0.751 43 A CB 0.923 19.841 19.000 -0.137 0.000 1.161 43 A HN 0.725 nan 8.150 nan 0.000 0.459 44 D N 2.926 123.335 120.400 0.014 0.000 2.380 44 D HA 0.173 4.812 4.640 -0.001 0.000 0.230 44 D C 1.292 177.596 176.300 0.006 0.000 1.154 44 D CA 0.509 54.522 54.000 0.021 0.000 0.859 44 D CB 1.209 42.013 40.800 0.007 0.000 1.045 44 D HN 0.484 nan 8.370 nan 0.000 0.495 45 S N 1.651 117.364 115.700 0.023 0.000 2.522 45 S HA -0.124 4.345 4.470 -0.001 0.000 0.227 45 S C 1.633 176.235 174.600 0.002 0.000 0.986 45 S CA 0.818 59.024 58.200 0.011 0.000 0.929 45 S CB -0.051 63.164 63.200 0.025 0.000 0.769 45 S HN 0.345 nan 8.310 nan 0.000 0.529 46 S N 0.947 116.650 115.700 0.005 0.000 2.524 46 S HA 0.032 4.501 4.470 -0.001 0.000 0.216 46 S C 1.631 176.228 174.600 -0.006 0.000 0.987 46 S CA 0.655 58.856 58.200 0.001 0.000 0.909 46 S CB -0.406 62.798 63.200 0.006 0.000 0.781 46 S HN 0.737 nan 8.310 nan 0.000 0.521 47 T N -1.787 112.760 114.554 -0.011 0.000 3.003 47 T HA 0.248 4.597 4.350 -0.001 0.000 0.261 47 T C 0.172 174.851 174.700 -0.034 0.000 1.003 47 T CA 0.034 62.123 62.100 -0.019 0.000 0.917 47 T CB -0.463 68.395 68.868 -0.017 0.000 1.084 47 T HN 0.203 nan 8.240 nan 0.000 0.522 48 N N 1.996 120.671 118.700 -0.041 0.000 2.740 48 N HA -0.126 4.613 4.740 -0.001 0.000 0.248 48 N C -0.902 174.537 175.510 -0.118 0.000 1.062 48 N CA 0.914 53.923 53.050 -0.070 0.000 0.704 48 N CB -1.470 36.980 38.487 -0.062 0.000 0.968 48 N HN 0.764 nan 8.380 nan 0.000 0.547 49 E N -0.630 119.505 120.200 -0.109 0.000 2.195 49 E HA 0.651 5.000 4.350 -0.001 0.000 0.271 49 E C -0.359 176.139 176.600 -0.170 0.000 0.923 49 E CA -0.848 55.459 56.400 -0.155 0.000 0.790 49 E CB 2.264 31.918 29.700 -0.077 0.000 1.155 49 E HN -0.061 nan 8.360 nan 0.000 0.402 50 V N 2.244 121.987 119.914 -0.285 0.000 2.769 50 V HA 0.260 4.379 4.120 -0.001 0.000 0.312 50 V C -1.071 175.028 176.094 0.009 0.000 1.061 50 V CA -0.799 61.383 62.300 -0.196 0.000 0.931 50 V CB 2.182 33.813 31.823 -0.320 0.000 1.010 50 V HN 0.642 nan 8.190 nan 0.000 0.433 51 D N 3.855 124.284 120.400 0.047 0.000 2.381 51 D HA 0.581 5.220 4.640 -0.001 0.000 0.235 51 D C -0.642 175.735 176.300 0.128 0.000 1.068 51 D CA 0.005 54.071 54.000 0.111 0.000 0.832 51 D CB 1.400 42.242 40.800 0.070 0.000 1.101 51 D HN 0.279 nan 8.370 nan 0.000 0.515 52 L N 1.417 122.758 121.223 0.197 0.000 2.325 52 L HA 0.643 4.982 4.340 -0.001 0.000 0.278 52 L C -0.337 176.587 176.870 0.089 0.000 1.023 52 L CA -1.219 53.736 54.840 0.193 0.000 0.811 52 L CB 1.895 44.144 42.059 0.316 0.000 1.249 52 L HN -0.040 nan 8.230 nan 0.000 0.431 53 V N 2.822 122.768 119.914 0.052 0.000 2.409 53 V HA 0.470 4.589 4.120 -0.001 0.000 0.291 53 V C -0.848 175.244 176.094 -0.003 0.000 1.020 53 V CA -0.454 61.791 62.300 -0.092 0.000 0.848 53 V CB 1.203 32.982 31.823 -0.074 0.000 0.990 53 V HN 0.653 nan 8.190 nan 0.000 0.430 54 Y N 3.942 124.280 120.300 0.063 0.000 2.669 54 Y HA 0.869 5.418 4.550 -0.001 0.000 0.335 54 Y C -0.994 174.944 175.900 0.064 0.000 1.116 54 Y CA -2.139 55.971 58.100 0.016 0.000 1.081 54 Y CB 1.328 39.827 38.460 0.065 0.000 1.297 54 Y HN 0.593 nan 8.280 nan 0.000 0.484 55 Y N -1.141 119.297 120.300 0.230 0.000 2.485 55 Y HA 0.677 5.226 4.550 -0.001 0.000 0.345 55 Y C -0.672 175.264 175.900 0.060 0.000 0.998 55 Y CA -1.631 56.540 58.100 0.117 0.000 1.059 55 Y CB 1.888 40.325 38.460 -0.037 0.000 1.234 55 Y HN 0.778 nan 8.280 nan 0.000 0.461 56 E N 3.260 123.504 120.200 0.074 0.000 2.129 56 E HA 0.162 4.511 4.350 -0.001 0.000 0.268 56 E C -1.349 175.090 176.600 -0.269 0.000 0.900 56 E CA -0.770 55.366 56.400 -0.441 0.000 0.755 56 E CB 1.258 30.646 29.700 -0.519 0.000 1.117 56 E HN 0.868 nan 8.360 nan 0.000 0.410 57 Q N 4.343 123.983 119.800 -0.266 0.000 2.296 57 Q HA 0.170 4.509 4.340 -0.001 0.000 0.257 57 Q C -1.029 174.921 176.000 -0.084 0.000 0.942 57 Q CA -0.332 55.401 55.803 -0.117 0.000 0.939 57 Q CB 1.049 29.758 28.738 -0.050 0.000 1.198 57 Q HN 0.561 nan 8.270 nan 0.000 0.429 58 Q N 3.601 123.430 119.800 0.049 0.000 2.316 58 Q HA 0.537 4.876 4.340 -0.001 0.000 0.264 58 Q C -1.026 175.128 176.000 0.257 0.000 0.987 58 Q CA -0.608 55.328 55.803 0.221 0.000 0.852 58 Q CB 2.286 31.281 28.738 0.428 0.000 1.287 58 Q HN 0.453 nan 8.270 nan 0.000 0.448 59 R N 2.142 122.803 120.500 0.269 0.000 2.575 59 R HA 0.534 4.873 4.340 -0.001 0.000 0.293 59 R C -1.367 175.137 176.300 0.340 0.000 0.983 59 R CA -0.558 55.618 56.100 0.127 0.000 0.887 59 R CB 1.621 31.930 30.300 0.016 0.000 1.184 59 R HN 0.720 nan 8.270 nan 0.000 0.445 60 W N 1.190 122.514 121.300 0.040 0.000 3.039 60 W HA 0.675 5.334 4.660 -0.001 0.000 0.354 60 W C -1.403 175.109 176.519 -0.011 0.000 1.206 60 W CA -1.146 56.220 57.345 0.035 0.000 1.134 60 W CB 1.109 30.631 29.460 0.103 0.000 1.493 60 W HN 0.262 nan 8.180 nan 0.000 0.591 61 K N 1.130 121.612 120.400 0.137 0.000 2.468 61 K HA 0.702 5.021 4.320 -0.001 0.000 0.252 61 K C -1.946 174.665 176.600 0.020 0.000 0.932 61 K CA -0.628 55.646 56.287 -0.021 0.000 0.794 61 K CB 1.701 34.180 32.500 -0.036 0.000 1.241 61 K HN 0.711 nan 8.250 nan 0.000 0.428 62 L N 4.340 125.527 121.223 -0.060 0.000 2.441 62 L HA 0.333 4.673 4.340 -0.001 0.000 0.270 62 L C 0.560 177.382 176.870 -0.079 0.000 0.973 62 L CA -0.901 53.874 54.840 -0.109 0.000 0.842 62 L CB 1.771 43.698 42.059 -0.220 0.000 1.239 62 L HN 0.710 nan 8.230 nan 0.000 0.406 63 N N 0.794 119.467 118.700 -0.044 0.000 2.272 63 N HA -0.174 4.565 4.740 -0.001 0.000 0.185 63 N C 1.810 177.326 175.510 0.011 0.000 1.014 63 N CA 1.658 54.700 53.050 -0.013 0.000 0.870 63 N CB 0.105 38.597 38.487 0.009 0.000 0.975 63 N HN 0.742 nan 8.380 nan 0.000 0.433 64 S N 0.074 115.776 115.700 0.004 0.000 2.474 64 S HA 0.014 4.483 4.470 -0.001 0.000 0.235 64 S C 1.544 176.178 174.600 0.055 0.000 0.997 64 S CA 0.393 58.620 58.200 0.045 0.000 0.949 64 S CB -0.201 63.050 63.200 0.086 0.000 0.766 64 S HN 0.268 nan 8.310 nan 0.000 0.517 65 L N 0.586 121.832 121.223 0.039 0.000 2.769 65 L HA 0.422 4.761 4.340 -0.001 0.000 0.240 65 L C 0.384 177.366 176.870 0.187 0.000 1.163 65 L CA -0.186 54.721 54.840 0.112 0.000 0.962 65 L CB 0.023 42.130 42.059 0.080 0.000 1.258 65 L HN 0.299 nan 8.230 nan 0.000 0.513 66 M N 0.508 120.177 119.600 0.114 0.000 2.249 66 M HA 0.249 4.728 4.480 -0.001 0.000 0.351 66 M C -0.854 175.590 176.300 0.239 0.000 1.180 66 M CA -0.113 55.228 55.300 0.069 0.000 1.127 66 M CB 1.127 33.725 32.600 -0.003 0.000 1.546 66 M HN 0.143 nan 8.290 nan 0.000 0.461 67 W N 2.333 123.668 121.300 0.057 0.000 3.137 67 W HA 0.523 5.182 4.660 -0.002 0.000 0.324 67 W C -2.073 174.548 176.519 0.170 0.000 1.253 67 W CA -1.088 56.319 57.345 0.103 0.000 1.183 67 W CB 0.514 29.982 29.460 0.013 0.000 1.424 67 W HN 0.531 nan 8.180 nan 0.000 0.566 68 D N 2.753 123.392 120.400 0.397 0.000 2.317 68 D HA 0.431 5.070 4.640 -0.001 0.000 0.234 68 D C -1.552 175.011 176.300 0.438 0.000 1.112 68 D CA -2.260 51.888 54.000 0.247 0.000 0.840 68 D CB 2.293 43.195 40.800 0.170 0.000 1.078 68 D HN 0.062 nan 8.370 nan 0.000 0.486 69 P HA -0.132 nan 4.420 nan 0.000 0.217 69 P C 0.472 177.917 177.300 0.242 0.000 1.148 69 P CA 0.916 64.205 63.100 0.316 0.000 0.828 69 P CB 0.165 31.860 31.700 -0.007 0.000 0.783 70 N N -1.012 117.765 118.700 0.128 0.000 2.571 70 N HA -0.076 4.663 4.740 -0.001 0.000 0.189 70 N C 1.150 176.668 175.510 0.013 0.000 1.154 70 N CA 0.644 53.729 53.050 0.058 0.000 0.907 70 N CB -0.345 38.158 38.487 0.026 0.000 0.977 70 N HN 0.308 nan 8.380 nan 0.000 0.449 71 E N -1.578 118.624 120.200 0.003 0.000 2.498 71 E HA 0.105 4.454 4.350 -0.001 0.000 0.203 71 E C -0.199 176.048 176.600 -0.588 0.000 1.013 71 E CA 0.133 56.363 56.400 -0.284 0.000 0.927 71 E CB 0.404 29.879 29.700 -0.375 0.000 1.012 71 E HN 0.411 nan 8.360 nan 0.000 0.482 72 Y N -0.663 119.666 120.300 0.049 0.000 2.707 72 Y HA 0.297 4.846 4.550 -0.001 0.000 0.249 72 Y C 0.776 176.688 175.900 0.019 0.000 1.166 72 Y CA -0.079 58.017 58.100 -0.008 0.000 1.184 72 Y CB 1.620 40.023 38.460 -0.095 0.000 1.240 72 Y HN 0.014 nan 8.280 nan 0.000 0.547 73 G N 1.688 110.551 108.800 0.105 0.000 2.326 73 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.286 73 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.286 73 G C 0.078 175.037 174.900 0.099 0.000 1.096 73 G CA 0.202 45.350 45.100 0.080 0.000 1.003 73 G HN 0.475 nan 8.290 nan 0.000 0.503 74 N N -2.058 116.708 118.700 0.110 0.000 2.725 74 N HA -0.196 4.543 4.740 -0.001 0.000 0.249 74 N C 0.555 176.144 175.510 0.131 0.000 1.103 74 N CA 1.554 54.658 53.050 0.089 0.000 0.707 74 N CB -1.301 37.211 38.487 0.042 0.000 1.043 74 N HN 0.824 nan 8.380 nan 0.000 0.553 75 I N 1.292 121.996 120.570 0.223 0.000 2.421 75 I HA -0.011 4.158 4.170 -0.001 0.000 0.291 75 I C 1.996 178.373 176.117 0.434 0.000 1.089 75 I CA 0.147 61.615 61.300 0.281 0.000 1.354 75 I CB 0.733 38.871 38.000 0.229 0.000 1.413 75 I HN 0.190 nan 8.210 nan 0.000 0.513 76 T N 1.288 116.014 114.554 0.286 0.000 2.978 76 T HA 0.019 4.368 4.350 -0.001 0.000 0.262 76 T C 0.408 175.370 174.700 0.437 0.000 1.063 76 T CA 0.403 62.620 62.100 0.195 0.000 1.140 76 T CB 0.050 68.970 68.868 0.086 0.000 0.886 76 T HN 0.724 nan 8.240 nan 0.000 0.470 77 D N 0.033 120.740 120.400 0.511 0.000 2.692 77 D HA 0.469 5.108 4.640 -0.001 0.000 0.303 77 D C -1.146 175.451 176.300 0.495 0.000 1.278 77 D CA -0.933 53.365 54.000 0.495 0.000 0.852 77 D CB 1.444 42.359 40.800 0.191 0.000 1.375 77 D HN 0.412 nan 8.370 nan 0.000 0.453 78 F N -2.420 117.647 119.950 0.196 0.000 2.744 78 F HA 0.689 5.216 4.527 -0.001 0.000 0.311 78 F C -1.541 174.308 175.800 0.081 0.000 1.144 78 F CA -1.163 56.891 58.000 0.090 0.000 0.938 78 F CB 0.963 39.967 39.000 0.008 0.000 1.292 78 F HN 0.144 nan 8.300 nan 0.000 0.444 79 R N 1.186 121.805 120.500 0.198 0.000 2.410 79 R HA 0.731 5.070 4.340 -0.001 0.000 0.288 79 R C -0.464 175.983 176.300 0.245 0.000 1.051 79 R CA -0.328 55.837 56.100 0.109 0.000 1.021 79 R CB 1.505 31.866 30.300 0.101 0.000 1.032 79 R HN 0.897 nan 8.270 nan 0.000 0.481 80 T N -0.058 114.577 114.554 0.136 0.000 2.864 80 T HA 0.323 4.672 4.350 -0.001 0.000 0.299 80 T C -0.797 173.936 174.700 0.055 0.000 1.166 80 T CA -0.640 61.566 62.100 0.177 0.000 1.007 80 T CB 1.136 70.202 68.868 0.331 0.000 1.219 80 T HN 0.531 nan 8.240 nan 0.000 0.506 81 S N 1.752 117.460 115.700 0.014 0.000 2.546 81 S HA 0.308 4.777 4.470 -0.001 0.000 0.290 81 S C 1.607 176.153 174.600 -0.089 0.000 1.290 81 S CA 0.241 58.424 58.200 -0.030 0.000 1.069 81 S CB 0.204 63.372 63.200 -0.054 0.000 0.846 81 S HN 0.963 nan 8.310 nan 0.000 0.495 82 A N 4.636 127.397 122.820 -0.098 0.000 2.121 82 A HA 0.232 4.551 4.320 -0.001 0.000 0.218 82 A C 2.289 179.751 177.584 -0.203 0.000 1.154 82 A CA 1.367 53.250 52.037 -0.256 0.000 0.679 82 A CB -1.061 17.715 19.000 -0.372 0.000 0.795 82 A HN 1.290 nan 8.150 nan 0.000 0.458 83 A N -0.054 122.688 122.820 -0.130 0.000 2.014 83 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 83 A C 1.554 179.055 177.584 -0.138 0.000 1.163 83 A CA 1.558 53.529 52.037 -0.110 0.000 0.652 83 A CB -0.373 18.582 19.000 -0.075 0.000 0.808 83 A HN 0.382 nan 8.150 nan 0.000 0.449 84 D N -0.329 119.947 120.400 -0.207 0.000 2.350 84 D HA 0.076 4.715 4.640 -0.001 0.000 0.216 84 D C 0.737 176.828 176.300 -0.348 0.000 0.968 84 D CA 0.983 54.753 54.000 -0.383 0.000 0.894 84 D CB -0.090 40.328 40.800 -0.637 0.000 0.909 84 D HN 0.726 nan 8.370 nan 0.000 0.520 85 I N -5.318 115.172 120.570 -0.134 0.000 3.074 85 I HA 0.443 4.612 4.170 -0.001 0.000 0.310 85 I C -0.804 175.399 176.117 0.143 0.000 1.153 85 I CA -1.621 59.724 61.300 0.075 0.000 0.993 85 I CB 1.560 39.671 38.000 0.185 0.000 1.237 85 I HN -0.232 nan 8.210 nan 0.000 0.443 86 W N 3.414 124.793 121.300 0.132 0.000 2.264 86 W HA 0.446 5.105 4.660 -0.001 0.000 0.331 86 W C 0.037 176.578 176.519 0.037 0.000 1.364 86 W CA 0.794 58.209 57.345 0.115 0.000 1.253 86 W CB 0.732 30.354 29.460 0.271 0.000 1.215 86 W HN 0.769 nan 8.180 nan 0.000 0.561 87 T N 7.658 121.662 114.554 -0.917 0.000 2.893 87 T HA 0.532 4.881 4.350 -0.001 0.000 0.291 87 T C -2.606 170.964 174.700 -1.883 0.000 1.028 87 T CA -2.331 59.100 62.100 -1.115 0.000 0.995 87 T CB 1.636 70.156 68.868 -0.581 0.000 1.051 87 T HN 0.336 nan 8.240 nan 0.000 0.470 88 P HA 0.228 nan 4.420 nan 0.000 0.275 88 P C -0.445 176.581 177.300 -0.455 0.000 1.227 88 P CA -0.168 62.280 63.100 -1.087 0.000 0.781 88 P CB 0.534 31.858 31.700 -0.628 0.000 0.906 89 D N 3.656 123.954 120.400 -0.170 0.000 2.845 89 D HA 0.048 4.687 4.640 -0.001 0.000 0.235 89 D C -0.092 176.293 176.300 0.143 0.000 1.158 89 D CA -0.298 53.718 54.000 0.026 0.000 0.990 89 D CB -0.254 40.639 40.800 0.155 0.000 1.094 89 D HN 0.103 nan 8.370 nan 0.000 0.486 90 I N 2.090 122.736 120.570 0.126 0.000 2.421 90 I HA 0.092 4.262 4.170 -0.001 0.000 0.291 90 I C 0.422 176.709 176.117 0.284 0.000 1.089 90 I CA 0.038 61.484 61.300 0.243 0.000 1.354 90 I CB 0.157 38.299 38.000 0.238 0.000 1.413 90 I HN 0.055 nan 8.210 nan 0.000 0.513 91 T N 4.659 119.391 114.554 0.297 0.000 2.863 91 T HA 0.644 4.994 4.350 -0.001 0.000 0.285 91 T C 0.197 174.965 174.700 0.113 0.000 1.009 91 T CA -0.706 61.478 62.100 0.140 0.000 0.989 91 T CB 2.096 70.908 68.868 -0.094 0.000 1.004 91 T HN 0.644 nan 8.240 nan 0.000 0.455 92 A N 1.688 124.433 122.820 -0.125 0.000 2.454 92 A HA 0.418 4.737 4.320 -0.001 0.000 0.260 92 A C 0.230 177.729 177.584 -0.141 0.000 1.106 92 A CA -0.273 51.507 52.037 -0.427 0.000 0.780 92 A CB -0.231 18.416 19.000 -0.589 0.000 1.044 92 A HN 1.037 nan 8.150 nan 0.000 0.498 93 Y N 1.633 121.812 120.300 -0.202 0.000 2.420 93 Y HA -0.085 4.464 4.550 -0.001 0.000 0.292 93 Y C 2.082 177.976 175.900 -0.011 0.000 1.119 93 Y CA 1.270 59.361 58.100 -0.015 0.000 1.229 93 Y CB 0.412 38.922 38.460 0.084 0.000 1.026 93 Y HN 0.708 nan 8.280 nan 0.000 0.554 94 S N -0.524 115.248 115.700 0.120 0.000 2.622 94 S HA 0.069 4.538 4.470 -0.001 0.000 0.236 94 S C 0.581 175.257 174.600 0.126 0.000 0.956 94 S CA -0.300 57.984 58.200 0.140 0.000 0.971 94 S CB -0.459 62.871 63.200 0.216 0.000 0.782 94 S HN 0.251 nan 8.310 nan 0.000 0.468 95 S N 1.929 117.649 115.700 0.032 0.000 2.579 95 S HA 0.281 4.751 4.470 -0.001 0.000 0.275 95 S C 0.888 175.498 174.600 0.017 0.000 1.345 95 S CA 0.344 58.564 58.200 0.032 0.000 1.031 95 S CB 0.831 63.999 63.200 -0.054 0.000 0.892 95 S HN 0.508 nan 8.310 nan 0.000 0.529 96 T N -0.264 114.309 114.554 0.031 0.000 3.087 96 T HA 0.409 4.759 4.350 -0.001 0.000 0.283 96 T C 0.234 174.932 174.700 -0.004 0.000 0.956 96 T CA -0.621 61.483 62.100 0.007 0.000 0.894 96 T CB -0.104 68.770 68.868 0.011 0.000 1.160 96 T HN 0.709 nan 8.240 nan 0.000 0.532 97 R N 0.936 121.435 120.500 -0.002 0.000 2.739 97 R HA 0.557 4.896 4.340 -0.001 0.000 0.271 97 R C -3.189 173.097 176.300 -0.023 0.000 1.010 97 R CA -2.123 53.970 56.100 -0.013 0.000 0.897 97 R CB 0.940 31.241 30.300 0.000 0.000 1.236 97 R HN -0.002 nan 8.270 nan 0.000 0.466 98 P HA -0.037 nan 4.420 nan 0.000 0.262 98 P C -0.402 176.887 177.300 -0.019 0.000 1.182 98 P CA -0.088 62.986 63.100 -0.043 0.000 0.761 98 P CB 0.316 31.991 31.700 -0.041 0.000 0.795 99 V N 3.578 123.485 119.914 -0.011 0.000 2.673 99 V HA -0.022 4.097 4.120 -0.001 0.000 0.303 99 V C 0.665 176.759 176.094 0.001 0.000 1.046 99 V CA 0.205 62.516 62.300 0.019 0.000 1.126 99 V CB -0.329 31.529 31.823 0.059 0.000 0.934 99 V HN 0.484 nan 8.190 nan 0.000 0.487 100 Q N 2.516 122.309 119.800 -0.011 0.000 2.347 100 Q HA 0.493 4.833 4.340 -0.001 0.000 0.262 100 Q C -0.805 175.172 176.000 -0.039 0.000 0.980 100 Q CA -0.478 55.310 55.803 -0.025 0.000 0.867 100 Q CB 1.937 30.657 28.738 -0.030 0.000 1.242 100 Q HN 0.735 nan 8.270 nan 0.000 0.453 101 V N 4.695 124.593 119.914 -0.027 0.000 2.530 101 V HA 0.083 4.202 4.120 -0.001 0.000 0.282 101 V C 0.718 176.786 176.094 -0.045 0.000 1.048 101 V CA 0.086 62.366 62.300 -0.033 0.000 0.997 101 V CB 0.704 32.523 31.823 -0.008 0.000 0.987 101 V HN 0.833 nan 8.190 nan 0.000 0.477 102 L N 3.200 124.384 121.223 -0.064 0.000 2.731 102 L HA 0.220 4.559 4.340 -0.001 0.000 0.240 102 L C 0.807 177.635 176.870 -0.069 0.000 1.120 102 L CA 0.253 55.054 54.840 -0.065 0.000 0.913 102 L CB 0.542 42.556 42.059 -0.075 0.000 1.213 102 L HN 0.805 nan 8.230 nan 0.000 0.515 103 S N -1.425 114.228 115.700 -0.079 0.000 2.566 103 S HA 0.667 5.137 4.470 -0.001 0.000 0.298 103 S C -2.644 171.923 174.600 -0.055 0.000 1.083 103 S CA -1.560 56.585 58.200 -0.092 0.000 0.978 103 S CB 1.166 64.272 63.200 -0.156 0.000 1.073 103 S HN -0.216 nan 8.310 nan 0.000 0.491 104 P HA 0.058 nan 4.420 nan 0.000 0.264 104 P C -0.450 176.885 177.300 0.058 0.000 1.179 104 P CA 0.082 63.184 63.100 0.004 0.000 0.763 104 P CB 0.223 31.922 31.700 -0.001 0.000 0.806 105 Q N 2.651 122.515 119.800 0.106 0.000 3.184 105 Q HA 0.233 4.573 4.340 -0.001 0.000 0.288 105 Q C -0.116 176.026 176.000 0.236 0.000 1.412 105 Q CA 0.430 56.366 55.803 0.221 0.000 0.991 105 Q CB -0.523 28.291 28.738 0.128 0.000 1.688 105 Q HN 0.469 nan 8.270 nan 0.000 0.554 106 I N -0.086 120.687 120.570 0.340 0.000 2.686 106 I HA 0.613 4.782 4.170 -0.001 0.000 0.295 106 I C -0.464 175.867 176.117 0.357 0.000 1.114 106 I CA -0.885 60.552 61.300 0.229 0.000 1.038 106 I CB 2.170 40.239 38.000 0.114 0.000 1.238 106 I HN 0.152 nan 8.210 nan 0.000 0.420 107 A N 4.780 127.712 122.820 0.187 0.000 2.387 107 A HA 0.944 5.263 4.320 -0.001 0.000 0.298 107 A C -1.275 176.303 177.584 -0.010 0.000 1.165 107 A CA -0.655 51.483 52.037 0.169 0.000 0.814 107 A CB 1.827 20.832 19.000 0.009 0.000 1.357 107 A HN 0.382 nan 8.150 nan 0.000 0.443 108 V N 0.856 120.721 119.914 -0.083 0.000 2.444 108 V HA 0.468 4.588 4.120 -0.001 0.000 0.294 108 V C -0.625 175.309 176.094 -0.268 0.000 1.022 108 V CA -0.471 61.730 62.300 -0.164 0.000 0.850 108 V CB 1.390 33.154 31.823 -0.099 0.000 0.992 108 V HN 0.644 nan 8.190 nan 0.000 0.426 109 V N 3.767 123.431 119.914 -0.417 0.000 2.435 109 V HA 0.572 4.691 4.120 -0.001 0.000 0.290 109 V C 0.337 176.326 176.094 -0.175 0.000 1.030 109 V CA -0.315 61.760 62.300 -0.376 0.000 0.881 109 V CB 1.732 33.247 31.823 -0.513 0.000 0.983 109 V HN 0.907 nan 8.190 nan 0.000 0.445 110 T N 2.052 116.501 114.554 -0.176 0.000 2.925 110 T HA 0.324 4.673 4.350 -0.001 0.000 0.285 110 T C 1.124 175.420 174.700 -0.673 0.000 1.021 110 T CA -0.123 61.832 62.100 -0.242 0.000 1.042 110 T CB 1.177 69.892 68.868 -0.253 0.000 1.037 110 T HN 0.985 nan 8.240 nan 0.000 0.481 111 H N 0.521 118.910 119.070 -1.136 0.000 2.518 111 H HA -0.084 4.471 4.556 -0.001 0.000 0.292 111 H C 1.246 176.059 175.328 -0.858 0.000 1.068 111 H CA 1.623 56.571 56.048 -1.832 0.000 1.275 111 H CB -0.172 28.678 29.762 -1.519 0.000 1.375 111 H HN 0.538 nan 8.280 nan 0.000 0.563 112 D N -0.068 119.769 120.400 -0.939 0.000 2.336 112 D HA 0.059 4.698 4.640 -0.001 0.000 0.229 112 D C 1.642 177.742 176.300 -0.334 0.000 1.061 112 D CA 0.508 54.178 54.000 -0.550 0.000 0.875 112 D CB -0.491 40.001 40.800 -0.512 0.000 0.904 112 D HN 0.660 nan 8.370 nan 0.000 0.525 113 G N 0.650 109.259 108.800 -0.319 0.000 2.148 113 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.254 113 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.254 113 G C 0.281 175.054 174.900 -0.211 0.000 0.981 113 G CA 0.425 45.421 45.100 -0.174 0.000 0.670 113 G HN 0.743 nan 8.290 nan 0.000 0.528 114 S N -0.671 114.864 115.700 -0.274 0.000 2.523 114 S HA 0.687 5.157 4.470 -0.001 0.000 0.275 114 S C 0.058 174.428 174.600 -0.383 0.000 1.281 114 S CA -0.398 57.622 58.200 -0.299 0.000 1.050 114 S CB 2.643 65.688 63.200 -0.258 0.000 0.937 114 S HN 0.959 nan 8.310 nan 0.000 0.492 115 V N 4.893 124.444 119.914 -0.606 0.000 2.513 115 V HA 0.551 4.671 4.120 -0.001 0.000 0.299 115 V C -0.116 175.513 176.094 -0.774 0.000 1.035 115 V CA -0.699 61.115 62.300 -0.811 0.000 0.889 115 V CB 1.598 32.578 31.823 -1.405 0.000 0.988 115 V HN 1.029 nan 8.190 nan 0.000 0.440 116 M N 5.265 124.588 119.600 -0.461 0.000 2.395 116 M HA 0.674 5.153 4.480 -0.001 0.000 0.307 116 M C -2.332 173.941 176.300 -0.044 0.000 1.091 116 M CA -0.569 54.582 55.300 -0.249 0.000 0.919 116 M CB 2.003 34.514 32.600 -0.147 0.000 1.662 116 M HN 0.661 nan 8.290 nan 0.000 0.440 117 F N 6.240 126.118 119.950 -0.121 0.000 2.585 117 F HA 0.571 5.097 4.527 -0.001 0.000 0.319 117 F C -1.768 174.042 175.800 0.016 0.000 1.165 117 F CA -0.872 57.122 58.000 -0.009 0.000 0.949 117 F CB 1.339 40.428 39.000 0.149 0.000 1.218 117 F HN 0.464 nan 8.300 nan 0.000 0.453 118 I N 8.239 128.520 120.570 -0.483 0.000 2.555 118 I HA 0.273 4.442 4.170 -0.001 0.000 0.275 118 I C -2.467 173.319 176.117 -0.552 0.000 1.082 118 I CA -1.673 59.383 61.300 -0.407 0.000 1.167 118 I CB 1.182 39.043 38.000 -0.232 0.000 1.312 118 I HN 0.302 nan 8.210 nan 0.000 0.493 119 P HA 0.224 nan 4.420 nan 0.000 0.282 119 P C -0.306 176.909 177.300 -0.142 0.000 1.274 119 P CA -0.088 62.773 63.100 -0.398 0.000 0.770 119 P CB 1.483 33.011 31.700 -0.287 0.000 0.867 120 A N 4.815 127.564 122.820 -0.120 0.000 2.328 120 A HA 0.405 4.725 4.320 -0.001 0.000 0.284 120 A C 0.116 177.629 177.584 -0.119 0.000 1.160 120 A CA -0.244 51.770 52.037 -0.038 0.000 0.818 120 A CB 0.244 19.228 19.000 -0.026 0.000 1.087 120 A HN 0.596 nan 8.150 nan 0.000 0.504 121 Q N 1.305 120.946 119.800 -0.265 0.000 2.421 121 Q HA 0.518 4.857 4.340 -0.001 0.000 0.280 121 Q C -0.775 174.959 176.000 -0.444 0.000 1.085 121 Q CA -0.888 54.731 55.803 -0.306 0.000 0.807 121 Q CB 2.595 31.200 28.738 -0.221 0.000 1.405 121 Q HN 0.737 nan 8.270 nan 0.000 0.419 122 R N 1.883 122.247 120.500 -0.227 0.000 2.295 122 R HA 0.472 4.811 4.340 -0.001 0.000 0.324 122 R C -1.617 174.648 176.300 -0.058 0.000 0.968 122 R CA -0.592 55.414 56.100 -0.156 0.000 0.837 122 R CB 0.770 31.025 30.300 -0.075 0.000 1.133 122 R HN 0.604 nan 8.270 nan 0.000 0.450 123 L N 2.718 123.955 121.223 0.024 0.000 2.346 123 L HA 0.438 4.777 4.340 -0.001 0.000 0.276 123 L C -1.054 175.938 176.870 0.203 0.000 1.006 123 L CA 0.004 54.940 54.840 0.160 0.000 0.817 123 L CB 2.313 44.568 42.059 0.327 0.000 1.272 123 L HN 0.486 nan 8.230 nan 0.000 0.421 124 S N 5.391 121.195 115.700 0.172 0.000 2.433 124 S HA 0.709 5.179 4.470 -0.001 0.000 0.310 124 S C -0.795 173.956 174.600 0.253 0.000 1.097 124 S CA -0.375 57.933 58.200 0.180 0.000 1.103 124 S CB 0.330 63.578 63.200 0.080 0.000 0.992 124 S HN 0.510 nan 8.310 nan 0.000 0.469 125 F N 0.342 120.298 119.950 0.009 0.000 2.629 125 F HA 0.702 5.228 4.527 -0.001 0.000 0.316 125 F C -0.721 175.079 175.800 0.001 0.000 1.081 125 F CA -1.710 56.287 58.000 -0.005 0.000 0.954 125 F CB 1.000 39.991 39.000 -0.015 0.000 1.337 125 F HN 0.262 nan 8.300 nan 0.000 0.474 126 M N 3.438 122.987 119.600 -0.084 0.000 2.268 126 M HA 0.364 4.843 4.480 -0.001 0.000 0.349 126 M C -0.613 175.448 176.300 -0.397 0.000 1.485 126 M CA 0.006 55.195 55.300 -0.184 0.000 1.094 126 M CB 0.364 32.950 32.600 -0.023 0.000 1.843 126 M HN 0.762 nan 8.290 nan 0.000 0.460 127 c N 3.056 121.403 118.600 -0.422 0.000 3.094 127 c HA 0.322 4.891 4.570 -0.001 0.000 0.414 127 c C -1.545 172.433 174.090 -0.188 0.000 0.993 127 c CA -1.037 55.077 56.329 -0.359 0.000 1.217 127 c CB 1.475 43.574 42.510 -0.686 0.000 1.603 127 c HN 0.894 nan 8.230 nan 0.000 0.564 128 D N 5.742 126.085 120.400 -0.096 0.000 2.380 128 D HA 0.438 5.077 4.640 -0.001 0.000 0.230 128 D C -1.487 174.781 176.300 -0.054 0.000 1.154 128 D CA -1.793 52.169 54.000 -0.065 0.000 0.859 128 D CB 1.665 42.436 40.800 -0.049 0.000 1.045 128 D HN 0.520 nan 8.370 nan 0.000 0.495 129 P HA 0.020 nan 4.420 nan 0.000 0.242 129 P C -0.169 177.092 177.300 -0.065 0.000 1.197 129 P CA 0.119 63.201 63.100 -0.030 0.000 0.765 129 P CB -0.040 31.673 31.700 0.022 0.000 0.936 130 T N 0.419 114.941 114.554 -0.053 0.000 2.849 130 T HA 0.266 4.615 4.350 -0.001 0.000 0.289 130 T C 1.534 176.185 174.700 -0.082 0.000 1.010 130 T CA 1.166 63.237 62.100 -0.049 0.000 1.161 130 T CB -0.336 68.508 68.868 -0.041 0.000 0.989 130 T HN 0.395 nan 8.240 nan 0.000 0.523 131 G N 1.731 110.490 108.800 -0.068 0.000 2.184 131 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.206 131 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.206 131 G C 0.908 175.745 174.900 -0.104 0.000 0.995 131 G CA 0.025 45.074 45.100 -0.085 0.000 0.651 131 G HN 0.733 nan 8.290 nan 0.000 0.511 132 V N 1.833 121.689 119.914 -0.097 0.000 3.078 132 V HA 0.093 4.213 4.120 -0.001 0.000 0.265 132 V C 1.483 177.603 176.094 0.042 0.000 1.122 132 V CA 2.386 64.644 62.300 -0.069 0.000 1.141 132 V CB -0.114 31.720 31.823 0.018 0.000 0.735 132 V HN 0.638 nan 8.190 nan 0.000 0.498 133 D N -0.438 119.978 120.400 0.027 0.000 2.670 133 D HA 0.158 4.797 4.640 -0.001 0.000 0.255 133 D C 0.248 176.555 176.300 0.012 0.000 1.286 133 D CA 0.373 54.396 54.000 0.039 0.000 0.830 133 D CB 0.329 41.156 40.800 0.045 0.000 1.065 133 D HN 0.533 nan 8.370 nan 0.000 0.486 134 S N -1.590 114.106 115.700 -0.006 0.000 2.599 134 S HA 0.331 4.801 4.470 -0.001 0.000 0.294 134 S C 0.878 175.469 174.600 -0.015 0.000 1.094 134 S CA -0.708 57.484 58.200 -0.013 0.000 0.931 134 S CB 2.895 66.081 63.200 -0.024 0.000 1.093 134 S HN -0.060 nan 8.310 nan 0.000 0.488 135 E N 0.496 120.690 120.200 -0.011 0.000 2.130 135 E HA -0.219 4.131 4.350 -0.001 0.000 0.196 135 E C 1.244 177.832 176.600 -0.020 0.000 0.998 135 E CA 1.762 58.157 56.400 -0.009 0.000 0.806 135 E CB -0.091 29.605 29.700 -0.007 0.000 0.738 135 E HN 0.742 nan 8.360 nan 0.000 0.459 136 E N -0.438 119.743 120.200 -0.032 0.000 2.085 136 E HA -0.026 4.323 4.350 -0.001 0.000 0.194 136 E C 1.012 177.567 176.600 -0.075 0.000 0.994 136 E CA 0.944 57.316 56.400 -0.046 0.000 0.801 136 E CB -0.369 29.302 29.700 -0.048 0.000 0.743 136 E HN 0.403 nan 8.360 nan 0.000 0.453 137 G N -0.441 108.303 108.800 -0.094 0.000 2.681 137 G HA2 0.034 3.993 3.960 -0.001 0.000 0.220 137 G HA3 0.034 3.993 3.960 -0.001 0.000 0.220 137 G C -0.338 174.405 174.900 -0.261 0.000 1.353 137 G CA -0.442 44.554 45.100 -0.173 0.000 0.872 137 G HN 0.655 nan 8.290 nan 0.000 0.557 138 A N -1.235 121.282 122.820 -0.505 0.000 2.354 138 A HA 0.952 5.271 4.320 -0.001 0.000 0.321 138 A C 0.130 177.409 177.584 -0.508 0.000 1.125 138 A CA 0.577 52.313 52.037 -0.502 0.000 0.799 138 A CB 1.769 20.425 19.000 -0.573 0.000 1.293 138 A HN 1.618 nan 8.150 nan 0.000 0.452 139 T N 0.502 114.917 114.554 -0.231 0.000 2.829 139 T HA 0.579 4.928 4.350 -0.001 0.000 0.280 139 T C -0.807 173.921 174.700 0.046 0.000 0.999 139 T CA -0.196 61.864 62.100 -0.066 0.000 0.983 139 T CB 0.717 69.564 68.868 -0.035 0.000 0.968 139 T HN 0.736 nan 8.240 nan 0.000 0.446 140 c N 2.164 120.881 118.600 0.195 0.000 2.888 140 c HA 0.952 5.522 4.570 -0.001 0.000 0.308 140 c C -0.086 174.169 174.090 0.275 0.000 1.213 140 c CA -0.828 55.660 56.329 0.265 0.000 1.461 140 c CB 1.182 43.933 42.510 0.402 0.000 1.934 140 c HN 1.082 nan 8.230 nan 0.000 0.474 141 A N 1.211 124.208 122.820 0.294 0.000 2.435 141 A HA 0.925 5.244 4.320 -0.001 0.000 0.304 141 A C -1.357 176.363 177.584 0.227 0.000 1.064 141 A CA -0.521 51.625 52.037 0.182 0.000 0.727 141 A CB 1.608 20.664 19.000 0.093 0.000 1.284 141 A HN 1.332 nan 8.150 nan 0.000 0.415 142 V N 2.580 122.453 119.914 -0.068 0.000 2.851 142 V HA 0.626 4.745 4.120 -0.001 0.000 0.307 142 V C -1.180 174.769 176.094 -0.241 0.000 1.129 142 V CA -0.757 61.406 62.300 -0.228 0.000 0.932 142 V CB 2.128 33.479 31.823 -0.787 0.000 1.024 142 V HN 1.032 nan 8.190 nan 0.000 0.426 143 K N 5.162 125.440 120.400 -0.205 0.000 2.182 143 K HA 0.665 4.984 4.320 -0.001 0.000 0.262 143 K C -1.560 174.921 176.600 -0.200 0.000 0.957 143 K CA -0.476 55.726 56.287 -0.141 0.000 0.842 143 K CB 1.895 34.314 32.500 -0.136 0.000 1.099 143 K HN 0.423 nan 8.250 nan 0.000 0.438 144 F N 0.872 120.841 119.950 0.031 0.000 2.444 144 F HA 0.581 5.107 4.527 -0.001 0.000 0.342 144 F C 0.651 176.590 175.800 0.231 0.000 1.121 144 F CA -0.244 57.873 58.000 0.196 0.000 0.997 144 F CB 2.413 41.566 39.000 0.255 0.000 1.130 144 F HN 0.867 nan 8.300 nan 0.000 0.454 145 G N 0.582 109.697 108.800 0.525 0.000 2.623 145 G HA2 0.386 4.345 3.960 -0.001 0.000 0.290 145 G HA3 0.386 4.345 3.960 -0.001 0.000 0.290 145 G C -1.407 173.805 174.900 0.521 0.000 1.437 145 G CA -0.951 44.429 45.100 0.466 0.000 0.798 145 G HN 0.573 nan 8.290 nan 0.000 0.488 146 S N -0.412 115.542 115.700 0.424 0.000 2.558 146 S HA 0.008 4.477 4.470 -0.001 0.000 0.293 146 S C 0.947 175.855 174.600 0.514 0.000 1.292 146 S CA 0.084 58.545 58.200 0.434 0.000 1.063 146 S CB 0.203 63.651 63.200 0.412 0.000 0.831 146 S HN 0.607 nan 8.310 nan 0.000 0.499 147 W N 4.074 125.482 121.300 0.180 0.000 2.576 147 W HA 0.066 4.725 4.660 -0.001 0.000 0.275 147 W C 0.738 177.293 176.519 0.061 0.000 1.241 147 W CA 0.592 57.943 57.345 0.010 0.000 1.328 147 W CB 0.242 29.642 29.460 -0.101 0.000 1.092 147 W HN 0.653 nan 8.180 nan 0.000 0.586 148 V N -1.076 118.943 119.914 0.175 0.000 3.484 148 V HA 0.093 4.213 4.120 -0.001 0.000 0.252 148 V C -0.381 175.672 176.094 -0.069 0.000 1.282 148 V CA 0.243 62.518 62.300 -0.041 0.000 1.104 148 V CB -0.606 31.127 31.823 -0.151 0.000 0.868 148 V HN -0.200 nan 8.190 nan 0.000 0.457 149 Y N 1.983 122.391 120.300 0.181 0.000 2.320 149 Y HA 0.547 5.096 4.550 -0.001 0.000 0.334 149 Y C 1.212 176.986 175.900 -0.209 0.000 1.055 149 Y CA -0.310 57.819 58.100 0.049 0.000 1.143 149 Y CB 1.291 39.804 38.460 0.088 0.000 1.193 149 Y HN 0.167 nan 8.280 nan 0.000 0.477 150 S N 0.870 116.373 115.700 -0.328 0.000 2.596 150 S HA 0.285 4.754 4.470 -0.001 0.000 0.262 150 S C 1.554 175.853 174.600 -0.501 0.000 1.218 150 S CA -0.205 57.430 58.200 -0.943 0.000 0.998 150 S CB 0.278 63.082 63.200 -0.659 0.000 1.060 150 S HN 0.868 nan 8.310 nan 0.000 0.552 151 G N -0.724 107.719 108.800 -0.594 0.000 2.511 151 G HA2 0.062 4.021 3.960 -0.001 0.000 0.217 151 G HA3 0.062 4.021 3.960 -0.001 0.000 0.217 151 G C 0.679 175.402 174.900 -0.295 0.000 1.133 151 G CA 0.079 44.929 45.100 -0.417 0.000 0.792 151 G HN 0.544 nan 8.290 nan 0.000 0.539 152 F N 0.653 120.544 119.950 -0.099 0.000 2.661 152 F HA 0.264 4.790 4.527 -0.001 0.000 0.298 152 F C 2.329 178.109 175.800 -0.032 0.000 1.137 152 F CA 0.486 58.455 58.000 -0.051 0.000 1.454 152 F CB 0.197 39.171 39.000 -0.043 0.000 1.103 152 F HN 0.140 nan 8.300 nan 0.000 0.577 153 E N -0.214 120.054 120.200 0.113 0.000 2.134 153 E HA 0.278 4.627 4.350 -0.001 0.000 0.194 153 E C 0.284 176.891 176.600 0.011 0.000 0.937 153 E CA 0.460 56.920 56.400 0.100 0.000 0.874 153 E CB 0.524 30.376 29.700 0.253 0.000 0.853 153 E HN 0.073 nan 8.360 nan 0.000 0.471 154 I N 1.356 121.935 120.570 0.014 0.000 2.433 154 I HA 0.266 4.435 4.170 -0.001 0.000 0.292 154 I C -0.931 175.188 176.117 0.004 0.000 1.001 154 I CA -0.819 60.478 61.300 -0.005 0.000 1.119 154 I CB 1.688 39.708 38.000 0.032 0.000 1.289 154 I HN 0.011 nan 8.210 nan 0.000 0.438 155 D N 6.344 126.754 120.400 0.017 0.000 2.252 155 D HA 0.594 5.234 4.640 -0.001 0.000 0.245 155 D C -1.051 175.281 176.300 0.053 0.000 1.009 155 D CA -0.247 53.766 54.000 0.022 0.000 0.870 155 D CB 1.761 42.572 40.800 0.018 0.000 1.251 155 D HN 0.260 nan 8.370 nan 0.000 0.460 156 L N 2.228 123.486 121.223 0.057 0.000 2.334 156 L HA 0.569 4.908 4.340 -0.001 0.000 0.273 156 L C -0.127 176.782 176.870 0.065 0.000 1.013 156 L CA -0.904 53.983 54.840 0.079 0.000 0.816 156 L CB 1.760 43.879 42.059 0.100 0.000 1.278 156 L HN 0.441 nan 8.230 nan 0.000 0.431 157 K N 0.099 120.540 120.400 0.069 0.000 2.527 157 K HA 0.609 4.929 4.320 -0.001 0.000 0.260 157 K C -0.931 175.703 176.600 0.057 0.000 0.937 157 K CA -0.705 55.615 56.287 0.056 0.000 0.826 157 K CB 2.194 34.721 32.500 0.046 0.000 1.359 157 K HN 0.551 nan 8.250 nan 0.000 0.434 158 T N -1.143 113.441 114.554 0.050 0.000 2.943 158 T HA 0.269 4.618 4.350 -0.001 0.000 0.284 158 T C 0.028 174.747 174.700 0.032 0.000 1.015 158 T CA -0.521 61.606 62.100 0.046 0.000 1.042 158 T CB 1.339 70.240 68.868 0.054 0.000 1.055 158 T HN 0.554 nan 8.240 nan 0.000 0.500 159 D N 0.424 120.839 120.400 0.024 0.000 2.249 159 D HA 0.147 4.786 4.640 -0.001 0.000 0.205 159 D C 0.735 177.044 176.300 0.016 0.000 0.962 159 D CA 1.060 55.070 54.000 0.017 0.000 0.860 159 D CB 0.450 41.257 40.800 0.011 0.000 0.955 159 D HN 0.733 nan 8.370 nan 0.000 0.505 160 T N -1.347 113.218 114.554 0.019 0.000 2.840 160 T HA 0.088 4.437 4.350 -0.001 0.000 0.317 160 T C -0.403 174.309 174.700 0.020 0.000 1.401 160 T CA -0.706 61.403 62.100 0.016 0.000 1.028 160 T CB 1.551 70.427 68.868 0.013 0.000 1.317 160 T HN -0.307 nan 8.240 nan 0.000 0.495 161 D N 0.848 121.257 120.400 0.014 0.000 2.224 161 D HA -0.011 4.628 4.640 -0.001 0.000 0.205 161 D C 0.113 176.417 176.300 0.007 0.000 0.965 161 D CA 0.812 54.819 54.000 0.012 0.000 0.852 161 D CB 0.429 41.233 40.800 0.007 0.000 0.947 161 D HN 0.357 nan 8.370 nan 0.000 0.494 162 Q N 1.196 121.000 119.800 0.007 0.000 2.314 162 Q HA 0.201 4.541 4.340 -0.001 0.000 0.257 162 Q C -0.170 175.833 176.000 0.005 0.000 0.975 162 Q CA -0.326 55.477 55.803 0.001 0.000 0.933 162 Q CB 1.573 30.311 28.738 0.001 0.000 1.195 162 Q HN -0.080 nan 8.270 nan 0.000 0.426 163 V N 2.727 122.639 119.914 -0.003 0.000 2.694 163 V HA -0.104 4.016 4.120 -0.001 0.000 0.306 163 V C 0.639 176.730 176.094 -0.004 0.000 1.054 163 V CA 0.018 62.319 62.300 0.001 0.000 1.161 163 V CB 0.485 32.290 31.823 -0.030 0.000 0.916 163 V HN 0.618 nan 8.190 nan 0.000 0.490 164 D N 4.252 124.650 120.400 -0.003 0.000 2.346 164 D HA 0.144 4.783 4.640 -0.001 0.000 0.260 164 D C 0.533 176.833 176.300 -0.001 0.000 1.252 164 D CA 0.287 54.282 54.000 -0.008 0.000 0.895 164 D CB 0.717 41.502 40.800 -0.026 0.000 1.097 164 D HN 0.468 nan 8.370 nan 0.000 0.489 165 L N 2.622 123.853 121.223 0.014 0.000 2.693 165 L HA 0.021 4.360 4.340 -0.001 0.000 0.235 165 L C 2.197 179.121 176.870 0.090 0.000 1.127 165 L CA -0.061 54.804 54.840 0.043 0.000 0.914 165 L CB 0.031 42.078 42.059 -0.019 0.000 1.193 165 L HN 0.320 nan 8.230 nan 0.000 0.502 166 S N -1.266 114.471 115.700 0.062 0.000 2.419 166 S HA -0.134 4.335 4.470 -0.001 0.000 0.235 166 S C 1.655 176.312 174.600 0.093 0.000 1.019 166 S CA 1.375 59.617 58.200 0.070 0.000 0.982 166 S CB -0.224 63.007 63.200 0.052 0.000 0.789 166 S HN 0.328 nan 8.310 nan 0.000 0.490 167 S N 0.019 115.778 115.700 0.098 0.000 2.557 167 S HA 0.306 4.775 4.470 -0.001 0.000 0.223 167 S C -0.085 174.602 174.600 0.145 0.000 0.969 167 S CA -0.700 57.566 58.200 0.110 0.000 0.927 167 S CB -0.334 62.926 63.200 0.100 0.000 0.806 167 S HN 0.616 nan 8.310 nan 0.000 0.489 168 Y N 2.802 123.133 120.300 0.053 0.000 2.717 168 Y HA 0.067 4.616 4.550 -0.001 0.000 0.330 168 Y C 0.168 176.146 175.900 0.131 0.000 1.217 168 Y CA -0.911 57.238 58.100 0.082 0.000 1.506 168 Y CB 0.038 38.534 38.460 0.060 0.000 1.268 168 Y HN 0.282 nan 8.280 nan 0.000 0.561 169 Y N 6.426 126.392 120.300 -0.556 0.000 2.650 169 Y HA 0.205 4.754 4.550 -0.001 0.000 0.331 169 Y C 1.037 176.799 175.900 -0.229 0.000 1.165 169 Y CA -0.270 57.621 58.100 -0.348 0.000 1.473 169 Y CB 0.569 38.817 38.460 -0.353 0.000 1.224 169 Y HN 0.810 nan 8.280 nan 0.000 0.533 170 A N 3.695 126.235 122.820 -0.465 0.000 1.883 170 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 170 A C 1.975 179.242 177.584 -0.528 0.000 1.186 170 A CA 1.950 53.767 52.037 -0.366 0.000 0.624 170 A CB -0.670 18.182 19.000 -0.248 0.000 0.822 170 A HN 0.627 nan 8.150 nan 0.000 0.444 171 S N -0.269 114.758 115.700 -1.122 0.000 2.552 171 S HA 0.315 4.784 4.470 -0.001 0.000 0.246 171 S C 0.477 174.793 174.600 -0.473 0.000 1.019 171 S CA 0.058 57.835 58.200 -0.707 0.000 1.045 171 S CB -0.757 62.104 63.200 -0.564 0.000 0.784 171 S HN 0.530 nan 8.310 nan 0.000 0.453 172 S N 1.017 116.516 115.700 -0.336 0.000 2.585 172 S HA 0.251 4.720 4.470 -0.001 0.000 0.273 172 S C 1.415 176.011 174.600 -0.007 0.000 1.339 172 S CA -0.446 57.771 58.200 0.028 0.000 1.028 172 S CB 0.490 63.700 63.200 0.017 0.000 0.906 172 S HN 0.275 nan 8.310 nan 0.000 0.528 173 K N 1.849 122.207 120.400 -0.070 0.000 2.281 173 K HA -0.028 4.291 4.320 -0.001 0.000 0.203 173 K C -0.513 175.790 176.600 -0.495 0.000 1.046 173 K CA 1.225 57.295 56.287 -0.363 0.000 0.938 173 K CB -0.285 31.843 32.500 -0.621 0.000 0.737 173 K HN 0.649 nan 8.250 nan 0.000 0.458 174 Y N 0.807 121.217 120.300 0.183 0.000 2.425 174 Y HA 0.216 4.765 4.550 -0.001 0.000 0.344 174 Y C 0.044 176.128 175.900 0.306 0.000 0.969 174 Y CA -1.563 56.682 58.100 0.243 0.000 1.052 174 Y CB 1.371 39.995 38.460 0.272 0.000 1.215 174 Y HN -0.041 nan 8.280 nan 0.000 0.451 175 E N 2.510 122.928 120.200 0.364 0.000 2.242 175 E HA 0.523 4.872 4.350 -0.001 0.000 0.275 175 E C -0.953 175.732 176.600 0.143 0.000 1.002 175 E CA -0.807 55.747 56.400 0.256 0.000 0.841 175 E CB 1.477 31.271 29.700 0.157 0.000 1.109 175 E HN 0.363 nan 8.360 nan 0.000 0.394 176 I N 3.445 123.952 120.570 -0.105 0.000 2.474 176 I HA 0.021 4.190 4.170 -0.001 0.000 0.287 176 I C 0.933 177.024 176.117 -0.043 0.000 1.048 176 I CA -0.206 61.000 61.300 -0.157 0.000 1.383 176 I CB 0.905 38.631 38.000 -0.456 0.000 1.412 176 I HN 0.824 nan 8.210 nan 0.000 0.531 177 L N 4.143 125.373 121.223 0.011 0.000 2.537 177 L HA 0.131 4.470 4.340 -0.001 0.000 0.224 177 L C 0.327 177.193 176.870 -0.007 0.000 1.065 177 L CA 0.373 55.216 54.840 0.006 0.000 0.860 177 L CB 0.263 42.330 42.059 0.014 0.000 1.086 177 L HN 0.817 nan 8.230 nan 0.000 0.482 178 S N -0.928 114.769 115.700 -0.006 0.000 2.614 178 S HA 0.688 5.157 4.470 -0.001 0.000 0.280 178 S C -1.158 173.435 174.600 -0.012 0.000 1.111 178 S CA -0.460 57.732 58.200 -0.014 0.000 0.847 178 S CB 1.913 65.110 63.200 -0.006 0.000 1.079 178 S HN 0.074 nan 8.310 nan 0.000 0.452 179 A N 1.653 124.457 122.820 -0.028 0.000 2.442 179 A HA 0.827 5.146 4.320 -0.001 0.000 0.284 179 A C -0.263 177.299 177.584 -0.037 0.000 1.058 179 A CA -0.290 51.725 52.037 -0.035 0.000 0.738 179 A CB 1.113 20.076 19.000 -0.062 0.000 1.242 179 A HN 1.794 nan 8.150 nan 0.000 0.421 180 T N 0.420 114.953 114.554 -0.036 0.000 2.792 180 T HA 0.616 4.965 4.350 -0.001 0.000 0.280 180 T C -0.471 174.202 174.700 -0.046 0.000 0.990 180 T CA -0.681 61.401 62.100 -0.029 0.000 0.960 180 T CB 1.194 70.053 68.868 -0.015 0.000 0.939 180 T HN 0.718 nan 8.240 nan 0.000 0.439 181 Q N 2.075 121.859 119.800 -0.027 0.000 2.360 181 Q HA 0.554 4.893 4.340 -0.001 0.000 0.254 181 Q C -0.962 175.045 176.000 0.012 0.000 0.975 181 Q CA -0.797 54.997 55.803 -0.014 0.000 0.912 181 Q CB 0.658 29.428 28.738 0.053 0.000 1.212 181 Q HN 0.694 nan 8.270 nan 0.000 0.452 182 T N 1.127 115.685 114.554 0.007 0.000 2.861 182 T HA 0.443 4.793 4.350 -0.001 0.000 0.287 182 T C -0.474 174.241 174.700 0.024 0.000 1.003 182 T CA -0.963 61.145 62.100 0.014 0.000 0.977 182 T CB 1.965 70.835 68.868 0.003 0.000 0.996 182 T HN 0.627 nan 8.240 nan 0.000 0.448 183 R N 1.941 122.458 120.500 0.028 0.000 2.441 183 R HA 0.424 4.764 4.340 -0.001 0.000 0.284 183 R C -0.695 175.614 176.300 0.016 0.000 1.070 183 R CA -0.228 55.891 56.100 0.032 0.000 1.047 183 R CB 0.648 30.968 30.300 0.034 0.000 1.016 183 R HN 0.707 nan 8.270 nan 0.000 0.477 184 Q N 1.846 121.653 119.800 0.012 0.000 2.416 184 Q HA 0.401 4.740 4.340 -0.001 0.000 0.281 184 Q C -1.616 174.378 176.000 -0.010 0.000 1.067 184 Q CA -1.058 54.742 55.803 -0.005 0.000 0.809 184 Q CB 3.090 31.816 28.738 -0.019 0.000 1.418 184 Q HN 0.411 nan 8.270 nan 0.000 0.411 185 V N 2.150 122.053 119.914 -0.019 0.000 2.459 185 V HA 0.387 4.507 4.120 -0.001 0.000 0.295 185 V C -0.488 175.578 176.094 -0.047 0.000 1.029 185 V CA -0.548 61.735 62.300 -0.028 0.000 0.874 185 V CB 1.728 33.533 31.823 -0.030 0.000 0.985 185 V HN 0.625 nan 8.190 nan 0.000 0.438 186 Q N 2.529 122.279 119.800 -0.082 0.000 2.399 186 Q HA 0.553 4.892 4.340 -0.001 0.000 0.276 186 Q C -1.249 174.582 176.000 -0.282 0.000 1.098 186 Q CA -0.696 54.971 55.803 -0.227 0.000 0.827 186 Q CB 2.807 31.302 28.738 -0.404 0.000 1.386 186 Q HN 0.706 nan 8.270 nan 0.000 0.443 187 H N 0.682 119.516 119.070 -0.394 0.000 2.524 187 H HA 0.429 4.984 4.556 -0.001 0.000 0.353 187 H C -1.058 173.970 175.328 -0.500 0.000 1.136 187 H CA -0.216 55.681 56.048 -0.252 0.000 1.193 187 H CB 1.240 30.935 29.762 -0.112 0.000 1.558 187 H HN 0.489 nan 8.280 nan 0.000 0.515 188 Y N -0.310 120.015 120.300 0.042 0.000 2.562 188 Y HA 0.041 4.591 4.550 -0.001 0.000 0.343 188 Y C 1.461 177.358 175.900 -0.006 0.000 1.025 188 Y CA -0.763 57.314 58.100 -0.038 0.000 1.082 188 Y CB 1.701 40.044 38.460 -0.197 0.000 1.264 188 Y HN 0.577 nan 8.280 nan 0.000 0.478 189 S N -1.516 114.271 115.700 0.146 0.000 2.603 189 S HA -0.126 4.343 4.470 -0.001 0.000 0.229 189 S C 1.463 176.097 174.600 0.058 0.000 0.972 189 S CA 0.722 58.971 58.200 0.081 0.000 0.935 189 S CB -1.128 62.106 63.200 0.057 0.000 0.769 189 S HN 0.848 nan 8.310 nan 0.000 0.536 190 C N -0.230 119.094 119.300 0.039 0.000 2.485 190 C HA 0.521 4.980 4.460 -0.001 0.000 0.277 190 C C 0.821 175.824 174.990 0.023 0.000 1.376 190 C CA -0.903 58.109 59.018 -0.010 0.000 1.759 190 C CB -1.687 25.988 27.740 -0.109 0.000 1.970 190 C HN 0.626 nan 8.230 nan 0.000 0.509 191 C N -0.047 119.299 119.300 0.078 0.000 2.891 191 C HA 0.462 4.921 4.460 -0.001 0.000 0.342 191 C C -1.663 173.451 174.990 0.207 0.000 1.126 191 C CA -0.493 58.605 59.018 0.133 0.000 1.322 191 C CB 1.239 29.076 27.740 0.162 0.000 1.763 191 C HN 0.176 nan 8.230 nan 0.000 0.491 192 P HA -0.034 nan 4.420 nan 0.000 0.219 192 P C 0.044 177.541 177.300 0.327 0.000 1.150 192 P CA 1.288 64.527 63.100 0.232 0.000 0.814 192 P CB 0.310 32.114 31.700 0.173 0.000 0.787 193 E N 0.543 120.903 120.200 0.267 0.000 2.318 193 E HA 0.253 4.603 4.350 -0.001 0.000 0.265 193 E C -2.196 174.302 176.600 -0.171 0.000 1.069 193 E CA -2.354 54.132 56.400 0.144 0.000 0.893 193 E CB -0.518 29.245 29.700 0.105 0.000 1.076 193 E HN 0.178 nan 8.360 nan 0.000 0.414 194 P HA 0.094 nan 4.420 nan 0.000 0.274 194 P C -1.230 175.841 177.300 -0.381 0.000 1.237 194 P CA -0.165 62.544 63.100 -0.651 0.000 0.793 194 P CB 0.432 31.848 31.700 -0.472 0.000 0.977 195 Y N 0.583 120.734 120.300 -0.249 0.000 2.329 195 Y HA 0.283 4.832 4.550 -0.001 0.000 0.328 195 Y C 0.507 176.389 175.900 -0.030 0.000 0.992 195 Y CA -0.901 57.166 58.100 -0.055 0.000 1.151 195 Y CB 1.282 39.824 38.460 0.137 0.000 1.150 195 Y HN 0.132 nan 8.280 nan 0.000 0.450 196 I N 3.576 124.177 120.570 0.051 0.000 2.529 196 I HA 0.236 4.405 4.170 -0.001 0.000 0.284 196 I C -0.280 175.901 176.117 0.106 0.000 1.082 196 I CA -0.295 61.035 61.300 0.050 0.000 1.406 196 I CB 0.514 38.529 38.000 0.024 0.000 1.405 196 I HN 0.656 nan 8.210 nan 0.000 0.548 197 D N 4.049 124.486 120.400 0.062 0.000 2.581 197 D HA 0.546 5.185 4.640 -0.001 0.000 0.232 197 D C -1.099 175.247 176.300 0.078 0.000 1.143 197 D CA -0.695 53.344 54.000 0.065 0.000 0.881 197 D CB 2.076 42.824 40.800 -0.086 0.000 1.500 197 D HN 0.159 nan 8.370 nan 0.000 0.458 198 V N 1.473 121.474 119.914 0.145 0.000 2.370 198 V HA 0.402 4.521 4.120 -0.001 0.000 0.283 198 V C -0.422 175.737 176.094 0.109 0.000 1.023 198 V CA -0.751 61.630 62.300 0.136 0.000 0.857 198 V CB 0.939 32.886 31.823 0.206 0.000 0.985 198 V HN 0.639 nan 8.190 nan 0.000 0.443 199 N N 4.523 123.241 118.700 0.031 0.000 2.422 199 N HA 0.354 5.093 4.740 -0.001 0.000 0.266 199 N C -0.983 174.489 175.510 -0.063 0.000 1.007 199 N CA -0.430 52.612 53.050 -0.013 0.000 0.941 199 N CB 1.435 39.909 38.487 -0.021 0.000 1.115 199 N HN 0.551 nan 8.380 nan 0.000 0.492 200 L N 5.097 126.243 121.223 -0.128 0.000 2.257 200 L HA 0.502 4.841 4.340 -0.001 0.000 0.290 200 L C -1.256 175.541 176.870 -0.122 0.000 1.044 200 L CA -0.517 54.188 54.840 -0.226 0.000 0.810 200 L CB 0.881 42.666 42.059 -0.457 0.000 1.193 200 L HN 0.335 nan 8.230 nan 0.000 0.425 201 V N 5.702 125.573 119.914 -0.071 0.000 2.378 201 V HA 0.550 4.669 4.120 -0.001 0.000 0.288 201 V C -0.375 175.732 176.094 0.022 0.000 1.016 201 V CA -0.732 61.567 62.300 -0.001 0.000 0.840 201 V CB 1.512 33.339 31.823 0.007 0.000 0.994 201 V HN 0.461 nan 8.190 nan 0.000 0.431 202 V N 5.056 125.027 119.914 0.096 0.000 2.444 202 V HA 0.448 4.567 4.120 -0.001 0.000 0.294 202 V C -0.019 176.239 176.094 0.273 0.000 1.022 202 V CA -0.826 61.563 62.300 0.149 0.000 0.850 202 V CB 1.821 33.724 31.823 0.133 0.000 0.992 202 V HN 0.813 nan 8.190 nan 0.000 0.426 203 K N 5.494 126.001 120.400 0.178 0.000 2.183 203 K HA 0.762 5.081 4.320 -0.001 0.000 0.274 203 K C -0.961 175.762 176.600 0.206 0.000 1.009 203 K CA -0.253 56.097 56.287 0.106 0.000 0.888 203 K CB 1.735 34.238 32.500 0.006 0.000 1.078 203 K HN 0.640 nan 8.250 nan 0.000 0.459 204 F N -0.424 119.521 119.950 -0.009 0.000 2.711 204 F HA 0.622 5.148 4.527 -0.001 0.000 0.313 204 F C -0.999 174.830 175.800 0.049 0.000 1.141 204 F CA -1.407 56.601 58.000 0.013 0.000 0.941 204 F CB 1.315 40.322 39.000 0.013 0.000 1.349 204 F HN 0.492 nan 8.300 nan 0.000 0.464 205 R N -0.036 120.612 120.500 0.246 0.000 2.752 205 R HA 0.537 4.876 4.340 -0.001 0.000 0.271 205 R C -1.698 174.831 176.300 0.382 0.000 1.026 205 R CA -1.044 55.181 56.100 0.208 0.000 0.901 205 R CB 1.895 32.239 30.300 0.073 0.000 1.243 205 R HN 0.795 nan 8.270 nan 0.000 0.463 206 E N 1.343 121.739 120.200 0.327 0.000 2.392 206 E HA 0.179 4.529 4.350 -0.001 0.000 0.259 206 E C -0.145 176.512 176.600 0.094 0.000 1.108 206 E CA -0.478 56.033 56.400 0.186 0.000 0.916 206 E CB 0.906 30.665 29.700 0.098 0.000 0.989 206 E HN 0.263 nan 8.360 nan 0.000 0.432 207 R N 1.188 121.706 120.500 0.031 0.000 2.783 207 R HA 0.353 4.692 4.340 -0.001 0.000 0.276 207 R C 0.215 176.523 176.300 0.013 0.000 1.223 207 R CA -0.084 56.031 56.100 0.025 0.000 1.173 207 R CB 0.419 30.722 30.300 0.005 0.000 1.157 207 R HN 0.529 nan 8.270 nan 0.000 0.600 208 R N 0.000 120.505 120.500 0.009 0.000 2.786 208 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 208 R CA 0.000 56.103 56.100 0.005 0.000 0.921 208 R CB 0.000 30.301 30.300 0.001 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535