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_D 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 0.000 176.310 176.300 0.017 0.000 2.045 -5 D CA 0.000 54.005 54.000 0.009 0.000 0.868 -5 D CB 0.000 40.803 40.800 0.006 0.000 0.688 -4 D N -0.721 119.692 120.400 0.022 0.000 2.338 -4 D HA -0.013 4.627 4.640 -0.000 0.000 0.224 -4 D C 1.424 177.752 176.300 0.047 0.000 0.967 -4 D CA 0.080 54.097 54.000 0.028 0.000 0.896 -4 D CB 0.220 41.034 40.800 0.023 0.000 1.028 -4 D HN 0.288 nan 8.370 nan 0.000 0.493 -3 D N 0.518 120.957 120.400 0.065 0.000 2.149 -3 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 -3 D C 0.750 177.158 176.300 0.180 0.000 0.972 -3 D CA 0.806 54.888 54.000 0.137 0.000 0.835 -3 D CB -0.119 40.766 40.800 0.142 0.000 0.966 -3 D HN 0.051 nan 8.370 nan 0.000 0.476 -2 D N -0.357 120.084 120.400 0.069 0.000 2.392 -2 D HA -0.034 4.606 4.640 -0.000 0.000 0.228 -2 D C 1.539 177.875 176.300 0.060 0.000 1.003 -2 D CA 0.641 54.661 54.000 0.034 0.000 0.917 -2 D CB 0.254 41.051 40.800 -0.006 0.000 0.890 -2 D HN 0.151 nan 8.370 nan 0.000 0.532 -1 K N -0.785 119.658 120.400 0.070 0.000 2.399 -1 K HA 0.216 4.536 4.320 -0.000 0.000 0.196 -1 K C 1.597 178.232 176.600 0.058 0.000 1.103 -1 K CA -0.141 56.180 56.287 0.056 0.000 0.986 -1 K CB 0.557 33.078 32.500 0.035 0.000 0.952 -1 K HN 0.068 nan 8.250 nan 0.000 0.541 0 L N 0.743 122.012 121.223 0.076 0.000 2.131 0 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 0 L C 2.183 179.054 176.870 0.001 0.000 1.087 0 L CA 1.231 56.087 54.840 0.027 0.000 0.767 0 L CB -0.060 42.002 42.059 0.004 0.000 0.917 0 L HN 0.313 nan 8.230 nan 0.000 0.441 1 H N -1.356 117.713 119.070 -0.002 0.000 2.299 1 H HA -0.148 4.408 4.556 0.000 0.000 0.302 1 H C 2.523 177.853 175.328 0.003 0.000 1.078 1 H CA 1.687 57.734 56.048 -0.001 0.000 1.323 1 H CB -0.226 29.536 29.762 0.001 0.000 1.381 1 H HN 0.460 nan 8.280 nan 0.000 0.498 2 S N 0.863 116.647 115.700 0.141 0.000 2.380 2 S HA -0.269 4.201 4.470 -0.000 0.000 0.229 2 S C 2.016 176.638 174.600 0.037 0.000 1.043 2 S CA 1.785 60.032 58.200 0.079 0.000 1.038 2 S CB -0.312 62.926 63.200 0.063 0.000 0.872 2 S HN 0.464 nan 8.310 nan 0.000 0.456 3 Q N 0.803 120.614 119.800 0.020 0.000 2.020 3 Q HA 0.158 4.498 4.340 -0.000 0.000 0.198 3 Q C 2.790 178.767 176.000 -0.039 0.000 0.974 3 Q CA 1.259 57.053 55.803 -0.015 0.000 0.829 3 Q CB -0.572 28.157 28.738 -0.014 0.000 0.894 3 Q HN 0.752 nan 8.270 nan 0.000 0.433 4 A N 1.553 124.348 122.820 -0.043 0.000 1.948 4 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 4 A C 1.719 179.278 177.584 -0.041 0.000 1.177 4 A CA 1.915 53.916 52.037 -0.061 0.000 0.636 4 A CB -0.633 18.307 19.000 -0.099 0.000 0.815 4 A HN 0.310 nan 8.150 nan 0.000 0.449 5 N N -0.271 118.426 118.700 -0.005 0.000 2.058 5 N HA -0.123 4.617 4.740 -0.000 0.000 0.191 5 N C 1.564 177.047 175.510 -0.045 0.000 1.037 5 N CA 1.468 54.546 53.050 0.047 0.000 0.848 5 N CB -0.675 37.873 38.487 0.102 0.000 1.021 5 N HN 0.403 nan 8.380 nan 0.000 0.422 6 L N 0.941 122.099 121.223 -0.108 0.000 2.046 6 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 6 L C 1.999 178.675 176.870 -0.323 0.000 1.077 6 L CA 1.511 56.196 54.840 -0.259 0.000 0.747 6 L CB -0.696 41.258 42.059 -0.176 0.000 0.896 6 L HN 0.166 nan 8.230 nan 0.000 0.432 7 M N -1.189 118.295 119.600 -0.194 0.000 2.117 7 M HA -0.210 4.270 4.480 -0.000 0.000 0.262 7 M C 2.466 178.652 176.300 -0.190 0.000 1.065 7 M CA 1.727 56.925 55.300 -0.171 0.000 1.114 7 M CB -0.417 32.123 32.600 -0.101 0.000 1.361 7 M HN 0.230 nan 8.290 nan 0.000 0.408 8 R N 0.604 121.015 120.500 -0.148 0.000 2.073 8 R HA -0.137 4.203 4.340 -0.000 0.000 0.229 8 R C 2.213 178.383 176.300 -0.217 0.000 1.120 8 R CA 1.182 57.216 56.100 -0.110 0.000 0.967 8 R CB -0.383 29.916 30.300 -0.000 0.000 0.862 8 R HN 0.275 nan 8.270 nan 0.000 0.436 9 L N 1.834 122.818 121.223 -0.399 0.000 1.990 9 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 9 L C 1.817 178.137 176.870 -0.916 0.000 1.072 9 L CA 1.999 56.267 54.840 -0.952 0.000 0.755 9 L CB -0.339 40.947 42.059 -1.289 0.000 0.889 9 L HN 0.050 nan 8.230 nan 0.000 0.432 10 K N -1.035 118.850 120.400 -0.858 0.000 2.057 10 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 10 K C 2.331 178.505 176.600 -0.710 0.000 1.049 10 K CA 1.520 57.277 56.287 -0.884 0.000 0.931 10 K CB -0.462 31.735 32.500 -0.504 0.000 0.714 10 K HN 0.389 nan 8.250 nan 0.000 0.440 11 S N 0.934 116.402 115.700 -0.386 0.000 2.423 11 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 11 S C 1.364 175.830 174.600 -0.223 0.000 1.014 11 S CA 1.352 59.423 58.200 -0.214 0.000 0.965 11 S CB -0.162 62.961 63.200 -0.128 0.000 0.785 11 S HN 0.184 nan 8.310 nan 0.000 0.495 12 D N 0.855 121.080 120.400 -0.292 0.000 2.162 12 D HA 0.069 4.709 4.640 -0.000 0.000 0.203 12 D C 1.792 177.950 176.300 -0.236 0.000 0.967 12 D CA 0.756 54.640 54.000 -0.193 0.000 0.840 12 D CB -0.125 40.608 40.800 -0.111 0.000 0.972 12 D HN 0.386 nan 8.370 nan 0.000 0.482 13 L N -1.022 119.905 121.223 -0.494 0.000 2.209 13 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 13 L C 1.739 178.463 176.870 -0.244 0.000 1.094 13 L CA 0.662 55.228 54.840 -0.456 0.000 0.790 13 L CB -0.147 41.475 42.059 -0.727 0.000 0.932 13 L HN 0.011 nan 8.230 nan 0.000 0.447 14 F N -1.435 118.516 119.950 0.001 0.000 2.484 14 F HA 0.157 4.684 4.527 -0.000 0.000 0.268 14 F C 2.195 178.008 175.800 0.022 0.000 0.965 14 F CA -0.410 57.608 58.000 0.030 0.000 1.119 14 F CB -0.669 38.349 39.000 0.030 0.000 1.153 14 F HN -0.175 nan 8.300 nan 0.000 0.689 15 N N 0.862 119.661 118.700 0.164 0.000 2.037 15 N HA -0.222 4.518 4.740 -0.000 0.000 0.196 15 N C 1.647 177.191 175.510 0.057 0.000 1.034 15 N CA 1.638 54.743 53.050 0.092 0.000 0.861 15 N CB -0.529 37.986 38.487 0.047 0.000 1.039 15 N HN 0.152 nan 8.380 nan 0.000 0.427 16 R N -0.159 120.354 120.500 0.021 0.000 2.276 16 R HA 0.229 4.569 4.340 -0.000 0.000 0.196 16 R C -0.406 175.915 176.300 0.036 0.000 0.961 16 R CA 0.228 56.339 56.100 0.019 0.000 1.024 16 R CB 0.368 30.666 30.300 -0.002 0.000 0.940 16 R HN 0.010 nan 8.270 nan 0.000 0.480 17 S N 0.987 116.720 115.700 0.054 0.000 2.482 17 S HA 0.310 4.780 4.470 -0.000 0.000 0.303 17 S C -2.366 172.303 174.600 0.114 0.000 1.091 17 S CA -1.295 56.951 58.200 0.077 0.000 1.057 17 S CB 2.021 65.264 63.200 0.071 0.000 1.031 17 S HN 0.104 nan 8.310 nan 0.000 0.485 18 P HA 0.024 nan 4.420 nan 0.000 0.269 18 P C 0.090 177.468 177.300 0.131 0.000 1.461 18 P CA 0.113 63.275 63.100 0.103 0.000 0.809 18 P CB -0.340 31.407 31.700 0.078 0.000 1.503 19 M N 0.406 120.114 119.600 0.180 0.000 3.854 19 M HA -0.248 4.232 4.480 -0.000 0.000 0.158 19 M C -0.622 175.811 176.300 0.221 0.000 1.505 19 M CA 0.576 56.014 55.300 0.229 0.000 1.039 19 M CB -1.372 31.355 32.600 0.212 0.000 1.333 19 M HN 0.286 nan 8.290 nan 0.000 0.360 20 Y N 6.031 126.376 120.300 0.075 0.000 2.755 20 Y HA -0.163 4.387 4.550 -0.000 0.000 0.403 20 Y C -1.708 174.180 175.900 -0.019 0.000 1.012 20 Y CA 0.703 58.807 58.100 0.007 0.000 1.503 20 Y CB 0.315 38.768 38.460 -0.012 0.000 1.008 20 Y HN 0.483 nan 8.280 nan 0.000 0.502 21 P HA 0.288 nan 4.420 nan 0.000 0.236 21 P C 0.401 177.343 177.300 -0.597 0.000 1.749 21 P CA 0.967 63.846 63.100 -0.368 0.000 0.994 21 P CB 0.168 31.763 31.700 -0.174 0.000 1.599 22 G N 1.691 109.651 108.800 -1.401 0.000 2.829 22 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.628 22 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.628 22 G C -3.004 171.276 174.900 -1.034 0.000 1.412 22 G CA -0.929 43.386 45.100 -1.308 0.000 0.864 22 G HN 0.188 nan 8.290 nan 0.000 0.544 23 P HA 0.427 nan 4.420 nan 0.000 0.274 23 P C 0.201 177.388 177.300 -0.188 0.000 1.237 23 P CA 0.256 63.114 63.100 -0.404 0.000 0.793 23 P CB 0.931 32.362 31.700 -0.449 0.000 0.977 24 T N -1.442 113.071 114.554 -0.069 0.000 2.916 24 T HA 0.349 4.699 4.350 -0.000 0.000 0.292 24 T C 1.062 175.785 174.700 0.039 0.000 1.064 24 T CA -0.868 61.242 62.100 0.016 0.000 1.011 24 T CB 1.882 70.753 68.868 0.004 0.000 1.152 24 T HN 0.199 nan 8.240 nan 0.000 0.510 25 K N 0.185 120.620 120.400 0.058 0.000 2.074 25 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 25 K C 1.556 178.192 176.600 0.060 0.000 1.048 25 K CA 1.784 58.115 56.287 0.073 0.000 0.926 25 K CB -0.139 32.367 32.500 0.009 0.000 0.713 25 K HN 0.524 nan 8.250 nan 0.000 0.444 26 D N 0.245 120.664 120.400 0.032 0.000 2.144 26 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 26 D C 0.008 176.324 176.300 0.026 0.000 0.978 26 D CA 1.106 55.122 54.000 0.026 0.000 0.833 26 D CB -0.020 40.789 40.800 0.015 0.000 0.961 26 D HN 0.254 nan 8.370 nan 0.000 0.470 27 D N 0.104 120.517 120.400 0.021 0.000 2.408 27 D HA 0.194 4.834 4.640 -0.000 0.000 0.261 27 D C -2.631 173.673 176.300 0.006 0.000 1.190 27 D CA -2.074 51.938 54.000 0.019 0.000 0.910 27 D CB 1.761 42.580 40.800 0.031 0.000 1.097 27 D HN -0.115 nan 8.370 nan 0.000 0.522 28 P HA 0.414 nan 4.420 nan 0.000 0.279 28 P C -1.084 176.206 177.300 -0.017 0.000 1.282 28 P CA -0.829 62.270 63.100 -0.002 0.000 0.788 28 P CB 1.186 32.898 31.700 0.021 0.000 1.139 29 L N -0.966 120.245 121.223 -0.021 0.000 2.513 29 L HA 0.457 4.797 4.340 -0.000 0.000 0.261 29 L C -1.194 175.699 176.870 0.038 0.000 0.945 29 L CA 0.009 54.849 54.840 -0.000 0.000 0.848 29 L CB 1.989 44.017 42.059 -0.051 0.000 1.334 29 L HN 0.251 nan 8.230 nan 0.000 0.407 30 T N 3.654 118.254 114.554 0.075 0.000 2.772 30 T HA 0.613 4.963 4.350 -0.000 0.000 0.288 30 T C -0.474 174.321 174.700 0.158 0.000 0.994 30 T CA -0.376 61.778 62.100 0.090 0.000 0.951 30 T CB 1.288 70.194 68.868 0.063 0.000 0.933 30 T HN 0.349 nan 8.240 nan 0.000 0.447 31 V N 3.842 123.855 119.914 0.165 0.000 2.686 31 V HA 0.422 4.542 4.120 -0.000 0.000 0.295 31 V C 0.543 176.729 176.094 0.154 0.000 1.057 31 V CA -0.647 61.785 62.300 0.219 0.000 1.012 31 V CB 1.502 33.435 31.823 0.185 0.000 1.006 31 V HN 0.959 nan 8.190 nan 0.000 0.477 32 T N 5.840 120.488 114.554 0.156 0.000 2.788 32 T HA 0.613 4.963 4.350 -0.000 0.000 0.296 32 T C -0.398 174.327 174.700 0.043 0.000 1.009 32 T CA -0.309 61.841 62.100 0.082 0.000 0.949 32 T CB 0.572 69.478 68.868 0.063 0.000 0.946 32 T HN 0.329 nan 8.240 nan 0.000 0.453 33 L N 2.629 123.847 121.223 -0.008 0.000 2.322 33 L HA 0.817 5.157 4.340 -0.000 0.000 0.279 33 L C 0.699 177.440 176.870 -0.215 0.000 1.036 33 L CA -0.618 54.137 54.840 -0.141 0.000 0.807 33 L CB 1.583 43.550 42.059 -0.153 0.000 1.226 33 L HN 0.815 nan 8.230 nan 0.000 0.433 34 G N 1.692 110.256 108.800 -0.393 0.000 2.682 34 G HA2 0.676 4.636 3.960 -0.000 0.000 0.300 34 G HA3 0.676 4.636 3.960 -0.000 0.000 0.300 34 G C -1.702 172.850 174.900 -0.580 0.000 1.391 34 G CA -0.318 44.585 45.100 -0.329 0.000 0.990 34 G HN 0.224 nan 8.290 nan 0.000 0.501 35 F N 0.534 120.433 119.950 -0.086 0.000 2.482 35 F HA 0.521 5.048 4.527 -0.000 0.000 0.331 35 F C 0.516 176.258 175.800 -0.096 0.000 1.115 35 F CA -0.658 57.271 58.000 -0.118 0.000 0.955 35 F CB 2.916 41.761 39.000 -0.258 0.000 1.136 35 F HN 0.225 nan 8.300 nan 0.000 0.452 36 T N 4.974 119.542 114.554 0.023 0.000 2.801 36 T HA 0.312 4.662 4.350 -0.000 0.000 0.306 36 T C -0.611 174.027 174.700 -0.103 0.000 1.020 36 T CA -0.404 61.606 62.100 -0.150 0.000 0.948 36 T CB 0.530 69.059 68.868 -0.564 0.000 0.962 36 T HN 0.271 nan 8.240 nan 0.000 0.465 37 L N 4.217 125.458 121.223 0.029 0.000 2.360 37 L HA 0.283 4.623 4.340 -0.000 0.000 0.276 37 L C 1.050 178.008 176.870 0.147 0.000 1.121 37 L CA 0.464 55.379 54.840 0.126 0.000 0.845 37 L CB 0.576 42.733 42.059 0.164 0.000 1.143 37 L HN 0.651 nan 8.230 nan 0.000 0.452 38 Q N 2.150 121.977 119.800 0.045 0.000 2.396 38 Q HA 0.235 4.575 4.340 -0.000 0.000 0.220 38 Q C -0.500 175.264 176.000 -0.393 0.000 0.900 38 Q CA 0.188 55.925 55.803 -0.109 0.000 0.925 38 Q CB 1.022 29.694 28.738 -0.111 0.000 1.065 38 Q HN 0.720 nan 8.270 nan 0.000 0.535 39 D N -0.702 119.531 120.400 -0.277 0.000 2.738 39 D HA 0.208 4.848 4.640 -0.000 0.000 0.229 39 D C -1.748 174.573 176.300 0.035 0.000 1.200 39 D CA -0.344 53.438 54.000 -0.362 0.000 0.746 39 D CB 1.217 41.913 40.800 -0.174 0.000 1.597 39 D HN -0.039 nan 8.370 nan 0.000 0.471 40 I N 4.035 124.707 120.570 0.170 0.000 2.291 40 I HA 0.177 4.347 4.170 -0.000 0.000 0.290 40 I C 1.431 177.690 176.117 0.237 0.000 1.050 40 I CA -0.612 60.776 61.300 0.148 0.000 1.245 40 I CB 1.408 39.357 38.000 -0.085 0.000 1.405 40 I HN 0.303 nan 8.210 nan 0.000 0.478 41 V N 4.382 124.390 119.914 0.156 0.000 2.346 41 V HA -0.027 4.093 4.120 -0.000 0.000 0.244 41 V C 0.788 177.006 176.094 0.207 0.000 1.037 41 V CA 1.065 63.455 62.300 0.149 0.000 1.029 41 V CB -0.542 31.334 31.823 0.089 0.000 0.663 41 V HN 0.753 nan 8.190 nan 0.000 0.454 42 K N 0.340 120.847 120.400 0.180 0.000 2.513 42 K HA 0.667 4.987 4.320 -0.000 0.000 0.251 42 K C -1.505 175.151 176.600 0.093 0.000 0.939 42 K CA -0.376 56.014 56.287 0.172 0.000 0.793 42 K CB 2.147 34.704 32.500 0.094 0.000 1.241 42 K HN 0.191 nan 8.250 nan 0.000 0.431 43 A N 3.822 126.720 122.820 0.130 0.000 2.293 43 A HA 0.249 4.569 4.320 -0.000 0.000 0.312 43 A C -1.117 176.499 177.584 0.052 0.000 1.309 43 A CA -0.639 51.408 52.037 0.016 0.000 0.839 43 A CB 0.674 19.640 19.000 -0.056 0.000 1.155 43 A HN 0.774 nan 8.150 nan 0.000 0.501 44 D N 3.229 123.633 120.400 0.006 0.000 2.456 44 D HA 0.151 4.791 4.640 -0.000 0.000 0.219 44 D C 0.958 177.255 176.300 -0.004 0.000 1.126 44 D CA 0.214 54.221 54.000 0.011 0.000 0.890 44 D CB 0.940 41.741 40.800 0.001 0.000 1.025 44 D HN 0.471 nan 8.370 nan 0.000 0.511 45 S N 1.269 116.975 115.700 0.011 0.000 2.650 45 S HA -0.071 4.399 4.470 -0.000 0.000 0.219 45 S C 1.409 176.007 174.600 -0.004 0.000 0.960 45 S CA 0.019 58.219 58.200 0.000 0.000 0.925 45 S CB -0.052 63.154 63.200 0.011 0.000 0.775 45 S HN 0.331 nan 8.310 nan 0.000 0.525 46 S N 0.734 116.433 115.700 -0.002 0.000 2.511 46 S HA 0.073 4.543 4.470 -0.000 0.000 0.214 46 S C 1.451 176.045 174.600 -0.010 0.000 0.997 46 S CA 0.389 58.587 58.200 -0.004 0.000 0.908 46 S CB -0.224 62.977 63.200 0.002 0.000 0.803 46 S HN 0.704 nan 8.310 nan 0.000 0.504 47 T N -1.885 112.659 114.554 -0.017 0.000 3.016 47 T HA 0.243 4.593 4.350 -0.000 0.000 0.271 47 T C -0.011 174.665 174.700 -0.039 0.000 0.968 47 T CA -0.234 61.852 62.100 -0.024 0.000 0.891 47 T CB -0.376 68.478 68.868 -0.022 0.000 1.149 47 T HN 0.160 nan 8.240 nan 0.000 0.524 48 N N 2.234 120.906 118.700 -0.047 0.000 2.696 48 N HA -0.131 4.609 4.740 -0.000 0.000 0.256 48 N C -0.895 174.542 175.510 -0.123 0.000 1.031 48 N CA 0.856 53.862 53.050 -0.074 0.000 0.730 48 N CB -1.353 37.098 38.487 -0.060 0.000 0.894 48 N HN 0.756 nan 8.380 nan 0.000 0.544 49 E N -0.459 119.665 120.200 -0.127 0.000 2.199 49 E HA 0.636 4.986 4.350 -0.000 0.000 0.269 49 E C -0.480 175.990 176.600 -0.215 0.000 0.899 49 E CA -0.813 55.479 56.400 -0.181 0.000 0.772 49 E CB 2.315 31.958 29.700 -0.095 0.000 1.155 49 E HN -0.025 nan 8.360 nan 0.000 0.408 50 V N 2.794 122.480 119.914 -0.381 0.000 2.604 50 V HA 0.245 4.365 4.120 -0.000 0.000 0.305 50 V C -1.120 174.916 176.094 -0.095 0.000 1.043 50 V CA -0.841 61.290 62.300 -0.283 0.000 0.888 50 V CB 2.118 33.705 31.823 -0.394 0.000 0.995 50 V HN 0.639 nan 8.190 nan 0.000 0.429 51 D N 4.798 125.206 120.400 0.013 0.000 2.349 51 D HA 0.569 5.209 4.640 -0.000 0.000 0.232 51 D C -0.500 175.888 176.300 0.147 0.000 1.071 51 D CA -0.008 54.057 54.000 0.109 0.000 0.832 51 D CB 1.454 42.301 40.800 0.078 0.000 1.086 51 D HN 0.281 nan 8.370 nan 0.000 0.504 52 L N 0.960 122.331 121.223 0.247 0.000 2.331 52 L HA 0.665 5.005 4.340 -0.000 0.000 0.275 52 L C -0.269 176.760 176.870 0.264 0.000 1.022 52 L CA -1.245 53.752 54.840 0.261 0.000 0.812 52 L CB 1.644 43.897 42.059 0.323 0.000 1.257 52 L HN -0.039 nan 8.230 nan 0.000 0.435 53 V N 2.587 122.614 119.914 0.187 0.000 2.409 53 V HA 0.527 4.647 4.120 -0.000 0.000 0.291 53 V C -0.914 175.248 176.094 0.113 0.000 1.020 53 V CA -0.506 61.833 62.300 0.064 0.000 0.848 53 V CB 1.071 32.893 31.823 -0.002 0.000 0.990 53 V HN 0.700 nan 8.190 nan 0.000 0.430 54 Y N 3.764 124.080 120.300 0.025 0.000 2.670 54 Y HA 0.842 5.392 4.550 -0.000 0.000 0.334 54 Y C -1.305 174.619 175.900 0.040 0.000 1.185 54 Y CA -1.980 56.102 58.100 -0.030 0.000 1.053 54 Y CB 1.446 39.917 38.460 0.018 0.000 1.298 54 Y HN 0.591 nan 8.280 nan 0.000 0.459 55 Y N -0.712 119.705 120.300 0.195 0.000 2.429 55 Y HA 0.668 5.218 4.550 -0.000 0.000 0.342 55 Y C -0.633 175.380 175.900 0.189 0.000 1.004 55 Y CA -1.801 56.353 58.100 0.091 0.000 1.075 55 Y CB 1.828 40.262 38.460 -0.045 0.000 1.214 55 Y HN 0.793 nan 8.280 nan 0.000 0.455 56 E N 3.099 123.467 120.200 0.281 0.000 2.092 56 E HA 0.192 4.542 4.350 -0.000 0.000 0.271 56 E C -1.179 175.363 176.600 -0.097 0.000 0.919 56 E CA -0.787 55.586 56.400 -0.045 0.000 0.760 56 E CB 1.058 30.780 29.700 0.037 0.000 1.106 56 E HN 0.838 nan 8.360 nan 0.000 0.408 57 Q N 4.042 123.751 119.800 -0.152 0.000 2.295 57 Q HA 0.104 4.444 4.340 -0.000 0.000 0.259 57 Q C -0.947 175.017 176.000 -0.060 0.000 0.976 57 Q CA -0.024 55.734 55.803 -0.074 0.000 0.923 57 Q CB 0.853 29.566 28.738 -0.043 0.000 1.185 57 Q HN 0.541 nan 8.270 nan 0.000 0.410 58 Q N 3.612 123.461 119.800 0.082 0.000 2.312 58 Q HA 0.572 4.912 4.340 -0.000 0.000 0.263 58 Q C -0.997 175.190 176.000 0.312 0.000 0.995 58 Q CA -0.700 55.253 55.803 0.250 0.000 0.853 58 Q CB 2.327 31.332 28.738 0.445 0.000 1.300 58 Q HN 0.474 nan 8.270 nan 0.000 0.448 59 R N 2.108 122.808 120.500 0.333 0.000 2.510 59 R HA 0.420 4.760 4.340 -0.000 0.000 0.287 59 R C -1.817 174.696 176.300 0.355 0.000 1.084 59 R CA -0.470 55.744 56.100 0.189 0.000 0.934 59 R CB 1.462 31.783 30.300 0.036 0.000 1.201 59 R HN 0.744 nan 8.270 nan 0.000 0.431 60 W N 2.263 123.602 121.300 0.065 0.000 3.029 60 W HA 0.577 5.237 4.660 -0.000 0.000 0.339 60 W C -1.459 175.072 176.519 0.021 0.000 1.198 60 W CA -1.099 56.286 57.345 0.066 0.000 1.148 60 W CB 1.011 30.564 29.460 0.156 0.000 1.451 60 W HN 0.183 nan 8.180 nan 0.000 0.564 61 K N 2.639 123.102 120.400 0.106 0.000 2.376 61 K HA 0.591 4.911 4.320 -0.000 0.000 0.257 61 K C -1.798 174.792 176.600 -0.017 0.000 0.939 61 K CA -0.577 55.681 56.287 -0.049 0.000 0.809 61 K CB 1.304 33.768 32.500 -0.061 0.000 1.121 61 K HN 0.837 nan 8.250 nan 0.000 0.425 62 L N 4.117 125.292 121.223 -0.079 0.000 2.341 62 L HA 0.303 4.643 4.340 -0.000 0.000 0.278 62 L C 0.761 177.553 176.870 -0.130 0.000 1.005 62 L CA -0.944 53.794 54.840 -0.168 0.000 0.818 62 L CB 1.727 43.647 42.059 -0.231 0.000 1.259 62 L HN 0.725 nan 8.230 nan 0.000 0.418 63 N N 0.447 119.064 118.700 -0.137 0.000 2.270 63 N HA -0.122 4.618 4.740 -0.000 0.000 0.181 63 N C 1.773 177.269 175.510 -0.023 0.000 1.016 63 N CA 1.255 54.266 53.050 -0.066 0.000 0.870 63 N CB 0.057 38.515 38.487 -0.048 0.000 0.979 63 N HN 0.675 nan 8.380 nan 0.000 0.431 64 S N 0.106 115.779 115.700 -0.046 0.000 2.465 64 S HA -0.046 4.424 4.470 -0.000 0.000 0.241 64 S C 1.520 176.178 174.600 0.097 0.000 1.000 64 S CA 0.701 58.920 58.200 0.033 0.000 0.964 64 S CB -0.320 62.905 63.200 0.041 0.000 0.763 64 S HN 0.274 nan 8.310 nan 0.000 0.512 65 L N 0.016 121.295 121.223 0.093 0.000 2.769 65 L HA 0.411 4.751 4.340 -0.000 0.000 0.240 65 L C 0.337 177.382 176.870 0.292 0.000 1.163 65 L CA -0.184 54.782 54.840 0.211 0.000 0.962 65 L CB -0.124 42.048 42.059 0.188 0.000 1.258 65 L HN 0.258 nan 8.230 nan 0.000 0.513 66 M N 0.391 120.094 119.600 0.172 0.000 2.235 66 M HA 0.251 4.731 4.480 -0.000 0.000 0.351 66 M C -0.593 175.887 176.300 0.300 0.000 1.178 66 M CA -0.016 55.344 55.300 0.099 0.000 1.143 66 M CB 0.911 33.511 32.600 -0.000 0.000 1.530 66 M HN 0.143 nan 8.290 nan 0.000 0.461 67 W N 0.923 122.276 121.300 0.088 0.000 3.039 67 W HA 0.621 5.281 4.660 0.000 0.000 0.354 67 W C -1.831 174.805 176.519 0.195 0.000 1.206 67 W CA -0.964 56.465 57.345 0.140 0.000 1.134 67 W CB 0.613 30.120 29.460 0.079 0.000 1.493 67 W HN 0.370 nan 8.180 nan 0.000 0.591 68 D N 1.254 121.933 120.400 0.464 0.000 2.454 68 D HA 0.406 5.046 4.640 -0.000 0.000 0.225 68 D C -1.670 174.872 176.300 0.402 0.000 1.081 68 D CA -2.516 51.645 54.000 0.269 0.000 0.864 68 D CB 1.932 42.831 40.800 0.165 0.000 1.040 68 D HN -0.018 nan 8.370 nan 0.000 0.517 69 P HA -0.122 nan 4.420 nan 0.000 0.224 69 P C 0.713 178.117 177.300 0.172 0.000 1.142 69 P CA 0.879 64.142 63.100 0.273 0.000 0.778 69 P CB 0.202 31.900 31.700 -0.002 0.000 0.764 70 N N -0.406 118.351 118.700 0.096 0.000 2.270 70 N HA -0.102 4.638 4.740 -0.000 0.000 0.181 70 N C 1.308 176.802 175.510 -0.025 0.000 1.016 70 N CA 0.823 53.891 53.050 0.030 0.000 0.870 70 N CB -0.133 38.358 38.487 0.008 0.000 0.979 70 N HN 0.360 nan 8.380 nan 0.000 0.431 71 E N -0.261 119.891 120.200 -0.081 0.000 2.489 71 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 71 E C -0.525 175.615 176.600 -0.767 0.000 1.057 71 E CA 0.284 56.439 56.400 -0.408 0.000 0.866 71 E CB 0.311 29.700 29.700 -0.517 0.000 0.916 71 E HN 0.395 nan 8.360 nan 0.000 0.500 72 Y N -0.495 119.859 120.300 0.090 0.000 2.497 72 Y HA 0.290 4.840 4.550 -0.000 0.000 0.333 72 Y C 0.698 176.638 175.900 0.068 0.000 1.046 72 Y CA -0.810 57.322 58.100 0.054 0.000 1.160 72 Y CB 1.024 39.495 38.460 0.018 0.000 1.123 72 Y HN -0.042 nan 8.280 nan 0.000 0.638 73 G N 2.188 111.060 108.800 0.120 0.000 2.424 73 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.290 73 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.290 73 G C 0.441 175.405 174.900 0.108 0.000 0.912 73 G CA 1.019 46.176 45.100 0.096 0.000 1.142 73 G HN 0.823 nan 8.290 nan 0.000 0.501 74 N N -2.053 116.716 118.700 0.115 0.000 2.735 74 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 74 N C 0.522 176.104 175.510 0.121 0.000 1.083 74 N CA 1.486 54.589 53.050 0.088 0.000 0.703 74 N CB -0.980 37.529 38.487 0.036 0.000 1.005 74 N HN 0.729 nan 8.380 nan 0.000 0.550 75 I N 1.314 122.022 120.570 0.231 0.000 2.329 75 I HA -0.016 4.154 4.170 -0.000 0.000 0.295 75 I C 2.048 178.392 176.117 0.379 0.000 1.109 75 I CA 0.063 61.535 61.300 0.287 0.000 1.297 75 I CB 0.739 38.912 38.000 0.288 0.000 1.433 75 I HN 0.143 nan 8.210 nan 0.000 0.509 76 T N 1.782 116.447 114.554 0.185 0.000 2.904 76 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 76 T C 0.353 175.222 174.700 0.283 0.000 1.059 76 T CA 1.159 63.284 62.100 0.043 0.000 1.137 76 T CB -0.138 68.694 68.868 -0.060 0.000 0.879 76 T HN 0.749 nan 8.240 nan 0.000 0.467 77 D N -0.349 120.283 120.400 0.386 0.000 2.768 77 D HA 0.559 5.199 4.640 -0.000 0.000 0.327 77 D C -0.879 175.687 176.300 0.443 0.000 1.302 77 D CA -1.037 53.229 54.000 0.442 0.000 0.897 77 D CB 0.623 41.528 40.800 0.176 0.000 1.420 77 D HN 0.394 nan 8.370 nan 0.000 0.494 78 F N -3.281 116.786 119.950 0.195 0.000 2.719 78 F HA 0.743 5.270 4.527 -0.000 0.000 0.309 78 F C -1.444 174.400 175.800 0.074 0.000 1.138 78 F CA -1.307 56.743 58.000 0.085 0.000 0.943 78 F CB 1.240 40.240 39.000 0.000 0.000 1.304 78 F HN 0.240 nan 8.300 nan 0.000 0.445 79 R N 1.071 121.718 120.500 0.244 0.000 2.349 79 R HA 0.761 5.101 4.340 -0.000 0.000 0.299 79 R C -0.661 175.823 176.300 0.306 0.000 1.027 79 R CA -0.325 55.869 56.100 0.156 0.000 0.958 79 R CB 1.665 32.033 30.300 0.113 0.000 1.047 79 R HN 0.915 nan 8.270 nan 0.000 0.468 80 T N 0.122 114.800 114.554 0.206 0.000 2.821 80 T HA 0.301 4.651 4.350 -0.000 0.000 0.306 80 T C -0.982 173.777 174.700 0.097 0.000 1.313 80 T CA -0.550 61.682 62.100 0.220 0.000 1.012 80 T CB 1.347 70.439 68.868 0.374 0.000 1.298 80 T HN 0.444 nan 8.240 nan 0.000 0.502 81 S N 1.197 116.928 115.700 0.052 0.000 2.549 81 S HA 0.456 4.926 4.470 -0.000 0.000 0.279 81 S C 1.589 176.157 174.600 -0.052 0.000 1.321 81 S CA 0.141 58.349 58.200 0.014 0.000 1.054 81 S CB 0.441 63.643 63.200 0.002 0.000 0.899 81 S HN 0.861 nan 8.310 nan 0.000 0.497 82 A N 4.274 127.054 122.820 -0.066 0.000 2.076 82 A HA 0.089 4.409 4.320 -0.000 0.000 0.220 82 A C 1.920 179.387 177.584 -0.196 0.000 1.160 82 A CA 1.580 53.483 52.037 -0.224 0.000 0.653 82 A CB -0.771 17.976 19.000 -0.420 0.000 0.801 82 A HN 1.136 nan 8.150 nan 0.000 0.455 83 A N -0.826 121.917 122.820 -0.129 0.000 2.302 83 A HA 0.198 4.518 4.320 -0.000 0.000 0.219 83 A C 0.946 178.447 177.584 -0.138 0.000 1.243 83 A CA 0.756 52.724 52.037 -0.114 0.000 0.856 83 A CB -0.152 18.804 19.000 -0.073 0.000 0.893 83 A HN 0.375 nan 8.150 nan 0.000 0.491 84 D N -0.304 119.968 120.400 -0.213 0.000 2.392 84 D HA 0.185 4.825 4.640 -0.000 0.000 0.206 84 D C 0.760 176.768 176.300 -0.487 0.000 1.046 84 D CA 0.465 54.220 54.000 -0.408 0.000 0.865 84 D CB 0.353 40.814 40.800 -0.565 0.000 0.969 84 D HN 0.702 nan 8.370 nan 0.000 0.509 85 I N -4.138 116.291 120.570 -0.235 0.000 3.067 85 I HA 0.541 4.711 4.170 -0.000 0.000 0.312 85 I C -0.715 175.481 176.117 0.132 0.000 1.073 85 I CA -1.422 59.867 61.300 -0.020 0.000 1.016 85 I CB 1.844 39.888 38.000 0.074 0.000 1.227 85 I HN -0.251 nan 8.210 nan 0.000 0.456 86 W N 2.933 124.316 121.300 0.140 0.000 2.216 86 W HA 0.529 5.189 4.660 -0.000 0.000 0.326 86 W C -0.135 176.445 176.519 0.102 0.000 1.319 86 W CA 0.513 57.944 57.345 0.144 0.000 1.213 86 W CB 0.926 30.575 29.460 0.315 0.000 1.171 86 W HN 0.767 nan 8.180 nan 0.000 0.557 87 T N 7.344 121.284 114.554 -1.024 0.000 2.916 87 T HA 0.487 4.837 4.350 -0.000 0.000 0.298 87 T C -2.652 170.947 174.700 -1.835 0.000 1.031 87 T CA -2.173 59.212 62.100 -1.191 0.000 0.993 87 T CB 1.619 70.086 68.868 -0.669 0.000 1.045 87 T HN 0.340 nan 8.240 nan 0.000 0.454 88 P HA 0.230 nan 4.420 nan 0.000 0.271 88 P C -0.138 176.892 177.300 -0.451 0.000 1.218 88 P CA -0.118 62.370 63.100 -1.020 0.000 0.780 88 P CB 0.614 31.944 31.700 -0.616 0.000 0.901 89 D N 2.589 122.888 120.400 -0.167 0.000 2.676 89 D HA 0.022 4.662 4.640 -0.000 0.000 0.239 89 D C 0.406 176.776 176.300 0.118 0.000 1.213 89 D CA -0.264 53.734 54.000 -0.004 0.000 0.835 89 D CB -0.392 40.470 40.800 0.103 0.000 1.009 89 D HN 0.187 nan 8.370 nan 0.000 0.479 90 I N 1.323 121.966 120.570 0.122 0.000 2.828 90 I HA -0.049 4.121 4.170 -0.000 0.000 0.292 90 I C 0.396 176.686 176.117 0.289 0.000 1.206 90 I CA 0.808 62.259 61.300 0.251 0.000 1.420 90 I CB -0.256 37.901 38.000 0.262 0.000 1.368 90 I HN -0.048 nan 8.210 nan 0.000 0.556 91 T N 5.666 120.409 114.554 0.315 0.000 2.861 91 T HA 0.556 4.906 4.350 -0.000 0.000 0.287 91 T C 0.091 174.856 174.700 0.108 0.000 1.003 91 T CA -0.512 61.685 62.100 0.162 0.000 0.977 91 T CB 1.924 70.794 68.868 0.003 0.000 0.996 91 T HN 0.706 nan 8.240 nan 0.000 0.448 92 A N 2.313 125.047 122.820 -0.143 0.000 2.409 92 A HA 0.443 4.763 4.320 -0.000 0.000 0.267 92 A C 0.234 177.719 177.584 -0.165 0.000 1.127 92 A CA -0.075 51.690 52.037 -0.454 0.000 0.795 92 A CB -0.065 18.525 19.000 -0.684 0.000 1.061 92 A HN 0.947 nan 8.150 nan 0.000 0.502 93 Y N 1.969 122.134 120.300 -0.225 0.000 2.243 93 Y HA -0.084 4.466 4.550 0.000 0.000 0.293 93 Y C 2.413 178.283 175.900 -0.050 0.000 1.124 93 Y CA 1.935 60.001 58.100 -0.057 0.000 1.159 93 Y CB 0.056 38.529 38.460 0.021 0.000 1.008 93 Y HN 0.698 nan 8.280 nan 0.000 0.527 94 S N -0.333 115.418 115.700 0.085 0.000 2.602 94 S HA 0.165 4.635 4.470 -0.000 0.000 0.246 94 S C 0.429 175.094 174.600 0.108 0.000 1.009 94 S CA -0.324 57.940 58.200 0.108 0.000 1.052 94 S CB -0.937 62.367 63.200 0.173 0.000 0.778 94 S HN 0.232 nan 8.310 nan 0.000 0.455 95 S N 1.201 116.913 115.700 0.020 0.000 2.580 95 S HA 0.364 4.834 4.470 -0.000 0.000 0.274 95 S C 0.954 175.561 174.600 0.012 0.000 1.329 95 S CA 0.126 58.347 58.200 0.035 0.000 1.036 95 S CB 1.197 64.374 63.200 -0.038 0.000 0.919 95 S HN 0.545 nan 8.310 nan 0.000 0.515 96 T N -0.278 114.294 114.554 0.030 0.000 2.985 96 T HA 0.331 4.681 4.350 -0.000 0.000 0.254 96 T C 0.343 175.037 174.700 -0.010 0.000 1.021 96 T CA -0.536 61.565 62.100 0.001 0.000 0.957 96 T CB -0.107 68.761 68.868 0.000 0.000 1.047 96 T HN 0.737 nan 8.240 nan 0.000 0.511 97 R N 1.821 122.320 120.500 -0.001 0.000 2.621 97 R HA 0.508 4.848 4.340 -0.000 0.000 0.284 97 R C -3.084 173.206 176.300 -0.016 0.000 0.998 97 R CA -2.252 53.842 56.100 -0.010 0.000 0.895 97 R CB 1.119 31.421 30.300 0.004 0.000 1.195 97 R HN 0.105 nan 8.270 nan 0.000 0.450 98 P HA -0.045 nan 4.420 nan 0.000 0.262 98 P C 0.178 177.471 177.300 -0.013 0.000 1.182 98 P CA -0.081 62.993 63.100 -0.044 0.000 0.761 98 P CB 0.418 32.088 31.700 -0.051 0.000 0.795 99 V N 4.287 124.200 119.914 -0.000 0.000 2.720 99 V HA -0.127 3.993 4.120 -0.000 0.000 0.307 99 V C 1.136 177.238 176.094 0.014 0.000 1.071 99 V CA 0.686 63.006 62.300 0.034 0.000 1.199 99 V CB -0.619 31.243 31.823 0.065 0.000 0.900 99 V HN 0.507 nan 8.190 nan 0.000 0.494 100 Q N 3.148 122.952 119.800 0.008 0.000 2.340 100 Q HA 0.410 4.750 4.340 -0.000 0.000 0.259 100 Q C -0.589 175.396 176.000 -0.025 0.000 0.964 100 Q CA -0.722 55.076 55.803 -0.008 0.000 0.900 100 Q CB 1.872 30.605 28.738 -0.008 0.000 1.228 100 Q HN 0.743 nan 8.270 nan 0.000 0.449 101 V N 2.154 122.057 119.914 -0.017 0.000 2.415 101 V HA 0.060 4.180 4.120 -0.000 0.000 0.267 101 V C 1.108 177.180 176.094 -0.036 0.000 1.042 101 V CA 0.009 62.294 62.300 -0.025 0.000 1.000 101 V CB -0.257 31.567 31.823 0.001 0.000 1.015 101 V HN 0.825 nan 8.190 nan 0.000 0.478 102 L N 3.206 124.395 121.223 -0.057 0.000 2.341 102 L HA 0.091 4.431 4.340 -0.000 0.000 0.214 102 L C 1.290 178.129 176.870 -0.052 0.000 1.115 102 L CA 0.876 55.685 54.840 -0.052 0.000 0.820 102 L CB -0.089 41.936 42.059 -0.057 0.000 0.944 102 L HN 0.945 nan 8.230 nan 0.000 0.452 103 S N -1.482 114.179 115.700 -0.065 0.000 2.638 103 S HA 0.654 5.124 4.470 -0.000 0.000 0.302 103 S C -2.600 171.969 174.600 -0.051 0.000 1.096 103 S CA -1.482 56.671 58.200 -0.078 0.000 0.953 103 S CB 1.426 64.544 63.200 -0.137 0.000 1.107 103 S HN -0.193 nan 8.310 nan 0.000 0.503 104 P HA 0.177 nan 4.420 nan 0.000 0.267 104 P C -0.659 176.670 177.300 0.048 0.000 1.200 104 P CA -0.183 62.918 63.100 0.001 0.000 0.772 104 P CB 0.217 31.915 31.700 -0.003 0.000 0.855 105 Q N 2.168 122.036 119.800 0.112 0.000 3.150 105 Q HA 0.296 4.636 4.340 -0.000 0.000 0.297 105 Q C -0.223 175.943 176.000 0.277 0.000 1.382 105 Q CA 0.239 56.195 55.803 0.254 0.000 1.059 105 Q CB -0.312 28.526 28.738 0.166 0.000 1.559 105 Q HN 0.483 nan 8.270 nan 0.000 0.548 106 I N 0.186 120.947 120.570 0.318 0.000 2.545 106 I HA 0.636 4.806 4.170 -0.000 0.000 0.292 106 I C -0.421 175.895 176.117 0.331 0.000 1.040 106 I CA -0.937 60.502 61.300 0.232 0.000 1.068 106 I CB 2.120 40.188 38.000 0.113 0.000 1.251 106 I HN 0.168 nan 8.210 nan 0.000 0.424 107 A N 5.066 128.031 122.820 0.242 0.000 2.386 107 A HA 0.928 5.248 4.320 -0.000 0.000 0.308 107 A C -1.013 176.584 177.584 0.022 0.000 1.128 107 A CA -0.637 51.536 52.037 0.226 0.000 0.789 107 A CB 1.752 20.868 19.000 0.193 0.000 1.325 107 A HN 0.425 nan 8.150 nan 0.000 0.437 108 V N 0.291 120.172 119.914 -0.055 0.000 2.417 108 V HA 0.599 4.719 4.120 -0.000 0.000 0.291 108 V C -0.433 175.510 176.094 -0.252 0.000 1.024 108 V CA -0.688 61.523 62.300 -0.148 0.000 0.861 108 V CB 0.958 32.721 31.823 -0.100 0.000 0.985 108 V HN 0.584 nan 8.190 nan 0.000 0.436 109 V N 3.559 123.226 119.914 -0.412 0.000 2.417 109 V HA 0.550 4.670 4.120 -0.000 0.000 0.291 109 V C 0.424 176.433 176.094 -0.141 0.000 1.024 109 V CA -0.183 61.906 62.300 -0.351 0.000 0.861 109 V CB 1.635 33.198 31.823 -0.433 0.000 0.985 109 V HN 1.007 nan 8.190 nan 0.000 0.436 110 T N 1.843 116.344 114.554 -0.089 0.000 2.944 110 T HA 0.310 4.660 4.350 -0.000 0.000 0.284 110 T C 1.240 175.680 174.700 -0.433 0.000 1.010 110 T CA -0.011 62.034 62.100 -0.091 0.000 1.025 110 T CB 1.083 69.866 68.868 -0.142 0.000 1.079 110 T HN 0.956 nan 8.240 nan 0.000 0.516 111 H N 0.384 118.930 119.070 -0.873 0.000 2.456 111 H HA -0.065 4.491 4.556 -0.000 0.000 0.296 111 H C 1.398 176.226 175.328 -0.834 0.000 1.079 111 H CA 1.590 56.661 56.048 -1.628 0.000 1.322 111 H CB -0.151 28.853 29.762 -1.263 0.000 1.388 111 H HN 0.581 nan 8.280 nan 0.000 0.538 112 D N -0.058 119.786 120.400 -0.926 0.000 2.336 112 D HA 0.050 4.689 4.640 -0.000 0.000 0.229 112 D C 1.606 177.707 176.300 -0.332 0.000 1.061 112 D CA 0.622 54.274 54.000 -0.580 0.000 0.875 112 D CB -0.228 40.227 40.800 -0.574 0.000 0.904 112 D HN 0.702 nan 8.370 nan 0.000 0.525 113 G N 0.608 109.234 108.800 -0.290 0.000 2.195 113 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.246 113 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.246 113 G C 0.377 175.172 174.900 -0.175 0.000 0.984 113 G CA 0.309 45.325 45.100 -0.139 0.000 0.633 113 G HN 0.728 nan 8.290 nan 0.000 0.525 114 S N -0.285 115.276 115.700 -0.232 0.000 2.549 114 S HA 0.620 5.090 4.470 -0.000 0.000 0.283 114 S C 0.055 174.444 174.600 -0.351 0.000 1.320 114 S CA 0.014 58.053 58.200 -0.267 0.000 1.058 114 S CB 2.446 65.513 63.200 -0.223 0.000 0.882 114 S HN 1.170 nan 8.310 nan 0.000 0.498 115 V N 4.246 123.814 119.914 -0.577 0.000 2.656 115 V HA 0.568 4.688 4.120 -0.000 0.000 0.307 115 V C -0.247 175.393 176.094 -0.757 0.000 1.051 115 V CA -0.761 61.082 62.300 -0.762 0.000 0.893 115 V CB 1.711 32.803 31.823 -1.219 0.000 0.999 115 V HN 1.040 nan 8.190 nan 0.000 0.426 116 M N 4.946 124.283 119.600 -0.438 0.000 2.393 116 M HA 0.738 5.218 4.480 -0.000 0.000 0.316 116 M C -2.332 173.963 176.300 -0.010 0.000 1.087 116 M CA -0.549 54.618 55.300 -0.222 0.000 0.937 116 M CB 2.014 34.538 32.600 -0.127 0.000 1.668 116 M HN 0.665 nan 8.290 nan 0.000 0.438 117 F N 5.745 125.661 119.950 -0.056 0.000 2.573 117 F HA 0.587 5.114 4.527 -0.000 0.000 0.316 117 F C -1.755 174.076 175.800 0.051 0.000 1.148 117 F CA -0.811 57.222 58.000 0.054 0.000 0.940 117 F CB 1.431 40.582 39.000 0.252 0.000 1.214 117 F HN 0.494 nan 8.300 nan 0.000 0.448 118 I N 8.310 128.568 120.570 -0.520 0.000 2.621 118 I HA 0.275 4.445 4.170 -0.000 0.000 0.276 118 I C -2.398 173.353 176.117 -0.610 0.000 1.118 118 I CA -1.624 59.421 61.300 -0.425 0.000 1.159 118 I CB 1.034 38.856 38.000 -0.297 0.000 1.357 118 I HN 0.299 nan 8.210 nan 0.000 0.513 119 P HA 0.284 nan 4.420 nan 0.000 0.281 119 P C -0.434 176.767 177.300 -0.165 0.000 1.252 119 P CA -0.175 62.660 63.100 -0.442 0.000 0.778 119 P CB 1.546 33.066 31.700 -0.301 0.000 0.895 120 A N 4.413 127.150 122.820 -0.138 0.000 2.327 120 A HA 0.551 4.871 4.320 -0.000 0.000 0.283 120 A C 0.178 177.664 177.584 -0.163 0.000 1.127 120 A CA -0.247 51.752 52.037 -0.064 0.000 0.810 120 A CB 0.446 19.446 19.000 0.000 0.000 1.066 120 A HN 0.657 nan 8.150 nan 0.000 0.492 121 Q N 0.657 120.252 119.800 -0.343 0.000 2.511 121 Q HA 0.635 4.975 4.340 -0.000 0.000 0.289 121 Q C -1.018 174.771 176.000 -0.352 0.000 1.021 121 Q CA -1.040 54.558 55.803 -0.343 0.000 0.785 121 Q CB 1.845 30.409 28.738 -0.289 0.000 1.472 121 Q HN 0.729 nan 8.270 nan 0.000 0.411 122 R N 0.967 121.381 120.500 -0.144 0.000 2.393 122 R HA 0.629 4.969 4.340 -0.000 0.000 0.315 122 R C -1.843 174.500 176.300 0.071 0.000 0.952 122 R CA -0.585 55.498 56.100 -0.028 0.000 0.842 122 R CB 1.189 31.488 30.300 -0.002 0.000 1.163 122 R HN 0.665 nan 8.270 nan 0.000 0.450 123 L N 3.199 124.540 121.223 0.197 0.000 2.349 123 L HA 0.483 4.823 4.340 -0.000 0.000 0.278 123 L C -1.224 175.802 176.870 0.260 0.000 0.996 123 L CA -0.019 54.979 54.840 0.263 0.000 0.825 123 L CB 2.401 44.726 42.059 0.443 0.000 1.243 123 L HN 0.641 nan 8.230 nan 0.000 0.412 124 S N 5.794 121.601 115.700 0.179 0.000 2.430 124 S HA 0.641 5.111 4.470 -0.000 0.000 0.289 124 S C -0.640 174.076 174.600 0.193 0.000 1.143 124 S CA -0.340 57.944 58.200 0.140 0.000 1.067 124 S CB 0.040 63.274 63.200 0.058 0.000 0.964 124 S HN 0.487 nan 8.310 nan 0.000 0.485 125 F N 0.496 120.450 119.950 0.007 0.000 2.620 125 F HA 0.723 5.250 4.527 -0.000 0.000 0.320 125 F C -0.715 175.083 175.800 -0.003 0.000 1.069 125 F CA -1.713 56.280 58.000 -0.011 0.000 0.953 125 F CB 0.953 39.936 39.000 -0.029 0.000 1.322 125 F HN 0.254 nan 8.300 nan 0.000 0.479 126 M N 3.200 122.784 119.600 -0.025 0.000 2.227 126 M HA 0.352 4.832 4.480 -0.000 0.000 0.349 126 M C -0.753 175.408 176.300 -0.233 0.000 1.443 126 M CA 0.016 55.250 55.300 -0.109 0.000 1.110 126 M CB 0.555 33.171 32.600 0.027 0.000 1.773 126 M HN 0.734 nan 8.290 nan 0.000 0.463 127 c N 3.749 122.163 118.600 -0.309 0.000 3.096 127 c HA 0.187 4.757 4.570 -0.000 0.000 0.391 127 c C -1.119 172.874 174.090 -0.161 0.000 1.085 127 c CA -1.018 55.136 56.329 -0.290 0.000 1.289 127 c CB 0.358 42.446 42.510 -0.704 0.000 1.685 127 c HN 0.892 nan 8.230 nan 0.000 0.515 128 D N 6.476 126.829 120.400 -0.079 0.000 2.346 128 D HA 0.330 4.970 4.640 -0.000 0.000 0.260 128 D C -1.542 174.722 176.300 -0.061 0.000 1.252 128 D CA -1.218 52.746 54.000 -0.059 0.000 0.895 128 D CB 1.429 42.205 40.800 -0.040 0.000 1.097 128 D HN 0.501 nan 8.370 nan 0.000 0.489 129 P HA 0.120 nan 4.420 nan 0.000 0.254 129 P C -0.379 176.865 177.300 -0.094 0.000 1.494 129 P CA -0.326 62.729 63.100 -0.076 0.000 0.961 129 P CB 0.067 31.761 31.700 -0.011 0.000 1.493 130 T N 0.526 115.036 114.554 -0.074 0.000 2.934 130 T HA 0.315 4.665 4.350 -0.000 0.000 0.306 130 T C 1.544 176.188 174.700 -0.092 0.000 1.042 130 T CA 1.400 63.463 62.100 -0.063 0.000 1.145 130 T CB -0.021 68.820 68.868 -0.046 0.000 0.982 130 T HN 0.389 nan 8.240 nan 0.000 0.544 131 G N 1.695 110.451 108.800 -0.073 0.000 2.176 131 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.253 131 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.253 131 G C 1.053 175.889 174.900 -0.106 0.000 0.979 131 G CA 0.200 45.251 45.100 -0.082 0.000 0.641 131 G HN 0.749 nan 8.290 nan 0.000 0.530 132 V N 1.720 121.559 119.914 -0.125 0.000 3.140 132 V HA 0.042 4.162 4.120 -0.000 0.000 0.269 132 V C 1.704 177.806 176.094 0.014 0.000 1.149 132 V CA 2.565 64.787 62.300 -0.129 0.000 1.162 132 V CB -0.191 31.581 31.823 -0.084 0.000 0.756 132 V HN 0.691 nan 8.190 nan 0.000 0.523 133 D N -0.733 119.674 120.400 0.010 0.000 2.593 133 D HA 0.153 4.793 4.640 -0.000 0.000 0.241 133 D C 0.436 176.740 176.300 0.007 0.000 1.257 133 D CA 0.498 54.517 54.000 0.032 0.000 0.828 133 D CB 0.148 40.970 40.800 0.037 0.000 1.049 133 D HN 0.555 nan 8.370 nan 0.000 0.490 134 S N -1.601 114.091 115.700 -0.014 0.000 2.715 134 S HA 0.349 4.819 4.470 -0.000 0.000 0.307 134 S C 1.038 175.626 174.600 -0.018 0.000 1.119 134 S CA -0.702 57.487 58.200 -0.017 0.000 0.937 134 S CB 2.645 65.829 63.200 -0.027 0.000 1.150 134 S HN -0.061 nan 8.310 nan 0.000 0.521 135 E N 0.566 120.757 120.200 -0.015 0.000 2.086 135 E HA -0.261 4.089 4.350 -0.000 0.000 0.200 135 E C 1.256 177.842 176.600 -0.023 0.000 1.012 135 E CA 2.204 58.596 56.400 -0.013 0.000 0.812 135 E CB -0.144 29.549 29.700 -0.012 0.000 0.743 135 E HN 0.789 nan 8.360 nan 0.000 0.453 136 E N -0.866 119.313 120.200 -0.035 0.000 2.385 136 E HA 0.173 4.523 4.350 -0.000 0.000 0.194 136 E C 0.836 177.390 176.600 -0.077 0.000 1.013 136 E CA 0.481 56.854 56.400 -0.046 0.000 0.866 136 E CB 0.451 30.126 29.700 -0.043 0.000 0.832 136 E HN 0.410 nan 8.360 nan 0.000 0.500 137 G N 0.601 109.343 108.800 -0.096 0.000 2.584 137 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.229 137 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.229 137 G C -0.085 174.657 174.900 -0.263 0.000 1.320 137 G CA -0.482 44.513 45.100 -0.176 0.000 0.891 137 G HN 0.608 nan 8.290 nan 0.000 0.573 138 A N -1.840 120.680 122.820 -0.500 0.000 2.344 138 A HA 1.002 5.322 4.320 -0.000 0.000 0.307 138 A C 0.017 177.344 177.584 -0.427 0.000 1.151 138 A CA 0.618 52.352 52.037 -0.505 0.000 0.842 138 A CB 1.733 20.323 19.000 -0.682 0.000 1.350 138 A HN 1.809 nan 8.150 nan 0.000 0.459 139 T N -0.151 114.273 114.554 -0.217 0.000 2.991 139 T HA 0.533 4.883 4.350 -0.000 0.000 0.303 139 T C -1.234 173.501 174.700 0.057 0.000 1.015 139 T CA -0.238 61.832 62.100 -0.049 0.000 1.007 139 T CB 0.795 69.644 68.868 -0.033 0.000 1.034 139 T HN 0.743 nan 8.240 nan 0.000 0.446 140 c N 2.549 121.255 118.600 0.176 0.000 2.698 140 c HA 0.942 5.512 4.570 -0.000 0.000 0.309 140 c C -0.087 174.140 174.090 0.227 0.000 1.186 140 c CA -0.513 55.977 56.329 0.268 0.000 1.474 140 c CB 1.014 43.794 42.510 0.451 0.000 2.020 140 c HN 1.107 nan 8.230 nan 0.000 0.474 141 A N 1.912 124.865 122.820 0.223 0.000 2.365 141 A HA 0.901 5.221 4.320 -0.000 0.000 0.318 141 A C -1.153 176.430 177.584 -0.002 0.000 1.091 141 A CA -0.499 51.584 52.037 0.076 0.000 0.763 141 A CB 1.546 20.579 19.000 0.056 0.000 1.248 141 A HN 1.430 nan 8.150 nan 0.000 0.442 142 V N 2.888 122.662 119.914 -0.234 0.000 2.711 142 V HA 0.609 4.729 4.120 -0.000 0.000 0.304 142 V C -1.093 174.861 176.094 -0.234 0.000 1.097 142 V CA -0.764 61.315 62.300 -0.367 0.000 0.906 142 V CB 1.938 33.194 31.823 -0.946 0.000 1.015 142 V HN 0.985 nan 8.190 nan 0.000 0.427 143 K N 5.795 126.088 120.400 -0.178 0.000 2.185 143 K HA 0.665 4.985 4.320 -0.000 0.000 0.269 143 K C -1.335 175.197 176.600 -0.113 0.000 0.987 143 K CA -0.421 55.820 56.287 -0.076 0.000 0.865 143 K CB 1.541 33.989 32.500 -0.087 0.000 1.090 143 K HN 0.449 nan 8.250 nan 0.000 0.450 144 F N 1.042 121.041 119.950 0.081 0.000 2.422 144 F HA 0.661 5.188 4.527 -0.000 0.000 0.333 144 F C 0.833 176.773 175.800 0.234 0.000 1.095 144 F CA -0.153 57.983 58.000 0.227 0.000 1.038 144 F CB 2.443 41.630 39.000 0.312 0.000 1.156 144 F HN 0.872 nan 8.300 nan 0.000 0.483 145 G N 0.412 109.514 108.800 0.503 0.000 2.338 145 G HA2 0.316 4.276 3.960 -0.000 0.000 0.295 145 G HA3 0.316 4.276 3.960 -0.000 0.000 0.295 145 G C -1.546 173.671 174.900 0.527 0.000 1.461 145 G CA -0.994 44.364 45.100 0.430 0.000 0.817 145 G HN 0.648 nan 8.290 nan 0.000 0.556 146 S N -0.414 115.553 115.700 0.446 0.000 2.558 146 S HA 0.105 4.575 4.470 -0.000 0.000 0.288 146 S C 1.078 175.995 174.600 0.528 0.000 1.318 146 S CA 0.429 58.900 58.200 0.452 0.000 1.056 146 S CB 0.276 63.743 63.200 0.445 0.000 0.853 146 S HN 0.677 nan 8.310 nan 0.000 0.505 147 W N 4.365 125.770 121.300 0.175 0.000 2.481 147 W HA -0.007 4.653 4.660 -0.000 0.000 0.293 147 W C 1.377 177.919 176.519 0.039 0.000 1.201 147 W CA 1.271 58.616 57.345 -0.000 0.000 1.328 147 W CB -0.062 29.332 29.460 -0.110 0.000 1.112 147 W HN 0.726 nan 8.180 nan 0.000 0.546 148 V N -2.620 117.368 119.914 0.123 0.000 3.048 148 V HA 0.188 4.308 4.120 -0.000 0.000 0.241 148 V C 0.172 176.289 176.094 0.039 0.000 1.129 148 V CA 0.120 62.382 62.300 -0.064 0.000 1.128 148 V CB -1.075 30.658 31.823 -0.150 0.000 0.849 148 V HN -0.057 nan 8.190 nan 0.000 0.475 149 Y N 3.244 123.698 120.300 0.255 0.000 2.319 149 Y HA 0.600 5.150 4.550 -0.000 0.000 0.328 149 Y C 1.269 177.237 175.900 0.114 0.000 1.133 149 Y CA 0.287 58.498 58.100 0.184 0.000 1.265 149 Y CB 1.161 39.721 38.460 0.166 0.000 1.218 149 Y HN 0.392 nan 8.280 nan 0.000 0.508 150 S N 0.804 116.496 115.700 -0.013 0.000 2.646 150 S HA 0.364 4.834 4.470 -0.000 0.000 0.273 150 S C 1.571 176.060 174.600 -0.184 0.000 1.168 150 S CA -0.307 57.526 58.200 -0.611 0.000 1.013 150 S CB 0.693 63.454 63.200 -0.732 0.000 1.098 150 S HN 0.859 nan 8.310 nan 0.000 0.544 151 G N -0.624 108.027 108.800 -0.248 0.000 2.498 151 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.219 151 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.219 151 G C 0.687 175.477 174.900 -0.182 0.000 1.119 151 G CA 0.294 45.278 45.100 -0.193 0.000 0.766 151 G HN 0.626 nan 8.290 nan 0.000 0.552 152 F N -0.183 119.707 119.950 -0.100 0.000 2.776 152 F HA 0.298 4.825 4.527 -0.000 0.000 0.300 152 F C 2.351 178.136 175.800 -0.025 0.000 1.116 152 F CA 0.387 58.356 58.000 -0.051 0.000 1.375 152 F CB 0.537 39.508 39.000 -0.049 0.000 1.109 152 F HN 0.095 nan 8.300 nan 0.000 0.585 153 E N 0.094 120.393 120.200 0.165 0.000 2.207 153 E HA 0.289 4.639 4.350 -0.000 0.000 0.197 153 E C 0.206 176.803 176.600 -0.006 0.000 0.914 153 E CA 0.517 56.978 56.400 0.100 0.000 0.914 153 E CB 0.728 30.594 29.700 0.277 0.000 0.893 153 E HN 0.094 nan 8.360 nan 0.000 0.479 154 I N 1.418 122.013 120.570 0.041 0.000 2.418 154 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 154 I C -0.956 175.189 176.117 0.047 0.000 1.008 154 I CA -0.809 60.514 61.300 0.038 0.000 1.104 154 I CB 1.695 39.758 38.000 0.104 0.000 1.264 154 I HN -0.003 nan 8.210 nan 0.000 0.438 155 D N 6.363 126.784 120.400 0.034 0.000 2.272 155 D HA 0.631 5.271 4.640 -0.000 0.000 0.247 155 D C -1.000 175.336 176.300 0.059 0.000 0.990 155 D CA -0.224 53.792 54.000 0.027 0.000 0.931 155 D CB 1.833 42.630 40.800 -0.006 0.000 1.195 155 D HN 0.258 nan 8.370 nan 0.000 0.477 156 L N 1.902 123.159 121.223 0.058 0.000 2.346 156 L HA 0.536 4.876 4.340 -0.000 0.000 0.274 156 L C 0.208 177.111 176.870 0.055 0.000 1.007 156 L CA -0.891 53.994 54.840 0.075 0.000 0.818 156 L CB 1.757 43.875 42.059 0.098 0.000 1.284 156 L HN 0.099 nan 8.230 nan 0.000 0.424 157 K N 1.102 121.536 120.400 0.057 0.000 2.435 157 K HA 0.626 4.946 4.320 -0.000 0.000 0.251 157 K C -0.660 175.963 176.600 0.039 0.000 0.954 157 K CA -0.505 55.807 56.287 0.042 0.000 0.820 157 K CB 2.677 35.198 32.500 0.035 0.000 1.292 157 K HN 0.763 nan 8.250 nan 0.000 0.436 158 T N -2.501 112.072 114.554 0.032 0.000 2.932 158 T HA 0.353 4.703 4.350 -0.000 0.000 0.289 158 T C 0.492 175.202 174.700 0.017 0.000 1.039 158 T CA -0.650 61.464 62.100 0.023 0.000 1.024 158 T CB 1.526 70.417 68.868 0.037 0.000 1.090 158 T HN 0.286 nan 8.240 nan 0.000 0.496 159 D N 0.263 120.668 120.400 0.010 0.000 2.194 159 D HA 0.093 4.733 4.640 -0.000 0.000 0.204 159 D C 0.684 176.991 176.300 0.012 0.000 0.964 159 D CA 1.235 55.240 54.000 0.009 0.000 0.846 159 D CB 0.538 41.340 40.800 0.004 0.000 0.962 159 D HN 0.712 nan 8.370 nan 0.000 0.490 160 T N -0.309 114.255 114.554 0.016 0.000 2.886 160 T HA 0.117 4.467 4.350 -0.000 0.000 0.330 160 T C -1.316 173.399 174.700 0.025 0.000 1.488 160 T CA -0.743 61.368 62.100 0.018 0.000 1.054 160 T CB 1.680 70.558 68.868 0.016 0.000 1.348 160 T HN -0.143 nan 8.240 nan 0.000 0.489 161 D N 2.064 122.478 120.400 0.023 0.000 2.358 161 D HA 0.122 4.762 4.640 -0.000 0.000 0.224 161 D C -0.071 176.243 176.300 0.023 0.000 1.123 161 D CA -0.220 53.796 54.000 0.027 0.000 0.833 161 D CB 0.277 41.091 40.800 0.023 0.000 0.946 161 D HN 0.251 nan 8.370 nan 0.000 0.505 162 Q N 0.963 120.776 119.800 0.022 0.000 2.331 162 Q HA 0.287 4.627 4.340 -0.000 0.000 0.257 162 Q C 0.209 176.226 176.000 0.028 0.000 0.957 162 Q CA -0.796 55.018 55.803 0.018 0.000 0.923 162 Q CB 1.947 30.694 28.738 0.014 0.000 1.212 162 Q HN 0.009 nan 8.270 nan 0.000 0.443 163 V N 1.940 121.869 119.914 0.026 0.000 3.032 163 V HA -0.118 4.002 4.120 -0.000 0.000 0.307 163 V C 0.598 176.711 176.094 0.032 0.000 1.097 163 V CA 0.198 62.521 62.300 0.038 0.000 1.191 163 V CB 0.432 32.258 31.823 0.005 0.000 0.964 163 V HN 0.647 nan 8.190 nan 0.000 0.494 164 D N 2.918 123.342 120.400 0.040 0.000 2.422 164 D HA 0.245 4.885 4.640 -0.000 0.000 0.227 164 D C 0.469 176.793 176.300 0.040 0.000 1.190 164 D CA 0.114 54.133 54.000 0.032 0.000 0.905 164 D CB 0.431 41.245 40.800 0.023 0.000 1.034 164 D HN 0.449 nan 8.370 nan 0.000 0.507 165 L N 2.426 123.677 121.223 0.047 0.000 2.628 165 L HA 0.039 4.379 4.340 -0.000 0.000 0.229 165 L C 2.131 179.066 176.870 0.107 0.000 1.137 165 L CA -0.042 54.847 54.840 0.081 0.000 0.909 165 L CB -0.020 42.048 42.059 0.016 0.000 1.137 165 L HN 0.304 nan 8.230 nan 0.000 0.470 166 S N -1.853 113.893 115.700 0.075 0.000 2.447 166 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 166 S C 1.657 176.310 174.600 0.088 0.000 1.006 166 S CA 1.117 59.361 58.200 0.074 0.000 0.957 166 S CB -0.064 63.171 63.200 0.058 0.000 0.773 166 S HN 0.296 nan 8.310 nan 0.000 0.507 167 S N -0.123 115.629 115.700 0.086 0.000 2.554 167 S HA 0.343 4.813 4.470 -0.000 0.000 0.226 167 S C -0.197 174.461 174.600 0.096 0.000 0.980 167 S CA -0.728 57.517 58.200 0.074 0.000 0.939 167 S CB -0.245 62.971 63.200 0.026 0.000 0.832 167 S HN 0.617 nan 8.310 nan 0.000 0.486 168 Y N 2.637 122.962 120.300 0.041 0.000 2.712 168 Y HA 0.024 4.574 4.550 -0.000 0.000 0.333 168 Y C 0.132 176.118 175.900 0.142 0.000 1.225 168 Y CA -0.376 57.768 58.100 0.072 0.000 1.499 168 Y CB 0.162 38.653 38.460 0.050 0.000 1.288 168 Y HN 0.259 nan 8.280 nan 0.000 0.575 169 Y N 6.496 126.503 120.300 -0.490 0.000 2.650 169 Y HA 0.230 4.780 4.550 0.000 0.000 0.342 169 Y C 1.003 176.875 175.900 -0.046 0.000 1.110 169 Y CA -0.825 57.131 58.100 -0.240 0.000 1.438 169 Y CB 0.334 38.619 38.460 -0.291 0.000 1.181 169 Y HN 0.798 nan 8.280 nan 0.000 0.526 170 A N 3.802 126.665 122.820 0.073 0.000 1.986 170 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 170 A C 1.808 179.206 177.584 -0.309 0.000 1.171 170 A CA 2.079 54.090 52.037 -0.044 0.000 0.640 170 A CB -0.469 18.555 19.000 0.039 0.000 0.811 170 A HN 0.645 nan 8.150 nan 0.000 0.451 171 S N -0.418 114.733 115.700 -0.915 0.000 2.561 171 S HA 0.253 4.723 4.470 -0.000 0.000 0.245 171 S C 0.451 174.507 174.600 -0.907 0.000 1.001 171 S CA 0.083 57.795 58.200 -0.814 0.000 1.002 171 S CB -0.043 62.849 63.200 -0.514 0.000 0.805 171 S HN 0.528 nan 8.310 nan 0.000 0.458 172 S N 1.733 116.971 115.700 -0.771 0.000 2.572 172 S HA 0.161 4.631 4.470 -0.000 0.000 0.279 172 S C 1.510 175.994 174.600 -0.194 0.000 1.341 172 S CA -0.370 57.637 58.200 -0.321 0.000 1.043 172 S CB 0.480 63.627 63.200 -0.088 0.000 0.887 172 S HN 0.153 nan 8.310 nan 0.000 0.516 173 K N 2.408 122.665 120.400 -0.239 0.000 2.160 173 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 173 K C -0.310 175.976 176.600 -0.523 0.000 1.047 173 K CA 1.477 57.480 56.287 -0.474 0.000 0.930 173 K CB -0.301 31.730 32.500 -0.782 0.000 0.720 173 K HN 0.717 nan 8.250 nan 0.000 0.450 174 Y N 0.610 120.985 120.300 0.124 0.000 2.341 174 Y HA 0.242 4.792 4.550 -0.000 0.000 0.338 174 Y C 0.236 176.263 175.900 0.210 0.000 0.965 174 Y CA -1.041 57.174 58.100 0.191 0.000 1.108 174 Y CB 1.494 40.074 38.460 0.200 0.000 1.180 174 Y HN -0.076 nan 8.280 nan 0.000 0.458 175 E N 4.029 124.404 120.200 0.292 0.000 2.283 175 E HA 0.267 4.617 4.350 -0.000 0.000 0.278 175 E C -0.809 175.836 176.600 0.076 0.000 1.027 175 E CA -0.539 55.948 56.400 0.145 0.000 0.843 175 E CB 0.711 30.469 29.700 0.096 0.000 1.062 175 E HN 0.518 nan 8.360 nan 0.000 0.401 176 I N 6.300 126.770 120.570 -0.166 0.000 2.395 176 I HA 0.013 4.183 4.170 -0.000 0.000 0.289 176 I C 1.005 177.076 176.117 -0.077 0.000 1.023 176 I CA 0.052 61.231 61.300 -0.201 0.000 1.350 176 I CB 1.075 38.770 38.000 -0.509 0.000 1.409 176 I HN 0.804 nan 8.210 nan 0.000 0.507 177 L N 4.254 125.471 121.223 -0.011 0.000 2.388 177 L HA 0.111 4.451 4.340 -0.000 0.000 0.209 177 L C 0.668 177.528 176.870 -0.017 0.000 1.061 177 L CA 0.442 55.278 54.840 -0.008 0.000 0.834 177 L CB 0.053 42.115 42.059 0.005 0.000 1.029 177 L HN 0.781 nan 8.230 nan 0.000 0.473 178 S N -0.698 114.995 115.700 -0.012 0.000 2.547 178 S HA 0.784 5.254 4.470 -0.000 0.000 0.270 178 S C -1.136 173.454 174.600 -0.016 0.000 1.150 178 S CA -0.290 57.901 58.200 -0.016 0.000 0.850 178 S CB 2.490 65.687 63.200 -0.006 0.000 1.118 178 S HN 0.103 nan 8.310 nan 0.000 0.461 179 A N 1.689 124.493 122.820 -0.025 0.000 2.547 179 A HA 0.743 5.063 4.320 -0.000 0.000 0.279 179 A C -0.266 177.304 177.584 -0.024 0.000 1.088 179 A CA -0.117 51.901 52.037 -0.033 0.000 0.796 179 A CB 0.705 19.670 19.000 -0.058 0.000 1.308 179 A HN 1.825 nan 8.150 nan 0.000 0.415 180 T N 0.103 114.644 114.554 -0.020 0.000 2.887 180 T HA 0.722 5.072 4.350 -0.000 0.000 0.288 180 T C -0.666 174.029 174.700 -0.007 0.000 1.021 180 T CA -0.598 61.498 62.100 -0.006 0.000 1.000 180 T CB 1.479 70.347 68.868 0.000 0.000 1.034 180 T HN 0.816 nan 8.240 nan 0.000 0.467 181 Q N 1.575 121.388 119.800 0.021 0.000 2.327 181 Q HA 0.633 4.973 4.340 -0.000 0.000 0.270 181 Q C -1.238 174.795 176.000 0.054 0.000 1.022 181 Q CA -0.956 54.877 55.803 0.050 0.000 0.773 181 Q CB 1.608 30.422 28.738 0.127 0.000 1.251 181 Q HN 0.709 nan 8.270 nan 0.000 0.457 182 T N 0.684 115.268 114.554 0.051 0.000 2.886 182 T HA 0.432 4.782 4.350 -0.000 0.000 0.292 182 T C -0.501 174.229 174.700 0.051 0.000 1.012 182 T CA -0.919 61.206 62.100 0.043 0.000 0.982 182 T CB 1.863 70.746 68.868 0.026 0.000 1.018 182 T HN 0.651 nan 8.240 nan 0.000 0.451 183 R N 2.019 122.546 120.500 0.045 0.000 2.623 183 R HA 0.293 4.633 4.340 -0.000 0.000 0.271 183 R C -0.497 175.821 176.300 0.030 0.000 1.043 183 R CA 0.259 56.385 56.100 0.044 0.000 1.083 183 R CB 0.452 30.772 30.300 0.033 0.000 0.974 183 R HN 0.686 nan 8.270 nan 0.000 0.436 184 Q N 2.048 121.866 119.800 0.029 0.000 2.435 184 Q HA 0.350 4.690 4.340 -0.000 0.000 0.282 184 Q C -1.717 174.289 176.000 0.009 0.000 1.020 184 Q CA -1.002 54.809 55.803 0.014 0.000 0.820 184 Q CB 2.930 31.673 28.738 0.007 0.000 1.436 184 Q HN 0.413 nan 8.270 nan 0.000 0.395 185 V N 2.697 122.612 119.914 0.001 0.000 2.384 185 V HA 0.352 4.472 4.120 -0.000 0.000 0.287 185 V C -0.412 175.674 176.094 -0.012 0.000 1.020 185 V CA -0.594 61.706 62.300 -0.001 0.000 0.850 185 V CB 1.511 33.339 31.823 0.009 0.000 0.987 185 V HN 0.607 nan 8.190 nan 0.000 0.436 186 Q N 2.771 122.537 119.800 -0.056 0.000 2.333 186 Q HA 0.627 4.967 4.340 -0.000 0.000 0.266 186 Q C -0.950 174.886 176.000 -0.273 0.000 1.053 186 Q CA -0.701 54.978 55.803 -0.206 0.000 0.890 186 Q CB 2.491 30.973 28.738 -0.426 0.000 1.337 186 Q HN 0.698 nan 8.270 nan 0.000 0.474 187 H N -0.241 118.532 119.070 -0.496 0.000 2.768 187 H HA 0.490 5.046 4.556 -0.000 0.000 0.371 187 H C -1.080 173.883 175.328 -0.609 0.000 1.151 187 H CA -0.265 55.589 56.048 -0.323 0.000 1.165 187 H CB 1.576 31.260 29.762 -0.130 0.000 1.722 187 H HN 0.494 nan 8.280 nan 0.000 0.543 188 Y N -0.736 119.627 120.300 0.106 0.000 2.605 188 Y HA 0.093 4.643 4.550 0.000 0.000 0.343 188 Y C 1.475 177.397 175.900 0.036 0.000 1.036 188 Y CA -0.806 57.310 58.100 0.025 0.000 1.065 188 Y CB 1.512 39.912 38.460 -0.100 0.000 1.288 188 Y HN 0.504 nan 8.280 nan 0.000 0.481 189 S N -0.605 115.205 115.700 0.184 0.000 2.402 189 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 189 S C 1.912 176.557 174.600 0.075 0.000 1.021 189 S CA 1.405 59.668 58.200 0.105 0.000 0.974 189 S CB -0.759 62.486 63.200 0.075 0.000 0.800 189 S HN 0.895 nan 8.310 nan 0.000 0.484 190 C N 0.767 120.094 119.300 0.045 0.000 2.411 190 C HA 0.135 4.595 4.460 -0.000 0.000 0.279 190 C C 1.154 176.161 174.990 0.027 0.000 1.288 190 C CA -1.325 57.690 59.018 -0.005 0.000 1.764 190 C CB -1.860 25.820 27.740 -0.099 0.000 1.974 190 C HN 0.540 nan 8.230 nan 0.000 0.498 191 C N 0.036 119.387 119.300 0.084 0.000 2.888 191 C HA 0.560 5.020 4.460 -0.000 0.000 0.308 191 C C -1.522 173.569 174.990 0.168 0.000 1.213 191 C CA -0.516 58.583 59.018 0.135 0.000 1.461 191 C CB 1.659 29.544 27.740 0.241 0.000 1.934 191 C HN 0.284 nan 8.230 nan 0.000 0.474 192 P HA 0.044 nan 4.420 nan 0.000 0.234 192 P C 0.259 177.659 177.300 0.168 0.000 1.175 192 P CA 0.982 64.164 63.100 0.137 0.000 0.801 192 P CB 0.219 31.962 31.700 0.071 0.000 0.891 193 E N 1.566 121.840 120.200 0.124 0.000 2.312 193 E HA 0.327 4.677 4.350 -0.000 0.000 0.259 193 E C -2.549 173.984 176.600 -0.111 0.000 1.122 193 E CA -2.427 54.050 56.400 0.128 0.000 0.922 193 E CB -0.471 29.335 29.700 0.178 0.000 1.109 193 E HN 0.054 nan 8.360 nan 0.000 0.442 194 P HA 0.239 nan 4.420 nan 0.000 0.279 194 P C -1.263 175.865 177.300 -0.287 0.000 1.252 194 P CA -0.352 62.477 63.100 -0.453 0.000 0.811 194 P CB 0.310 31.828 31.700 -0.303 0.000 1.035 195 Y N 0.632 120.863 120.300 -0.116 0.000 2.364 195 Y HA 0.364 4.914 4.550 -0.000 0.000 0.340 195 Y C 0.411 176.322 175.900 0.018 0.000 0.975 195 Y CA -0.970 57.154 58.100 0.039 0.000 1.089 195 Y CB 1.573 40.149 38.460 0.193 0.000 1.192 195 Y HN 0.095 nan 8.280 nan 0.000 0.454 196 I N 3.734 124.388 120.570 0.140 0.000 2.336 196 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 196 I C -0.447 175.745 176.117 0.126 0.000 0.991 196 I CA -0.865 60.488 61.300 0.088 0.000 1.227 196 I CB 0.783 38.809 38.000 0.043 0.000 1.366 196 I HN 0.676 nan 8.210 nan 0.000 0.466 197 D N 5.035 125.483 120.400 0.080 0.000 2.477 197 D HA 0.583 5.223 4.640 -0.000 0.000 0.234 197 D C -1.024 175.342 176.300 0.111 0.000 1.048 197 D CA -0.652 53.402 54.000 0.090 0.000 0.959 197 D CB 2.047 42.824 40.800 -0.039 0.000 1.408 197 D HN 0.123 nan 8.370 nan 0.000 0.496 198 V N 1.494 121.518 119.914 0.183 0.000 2.384 198 V HA 0.362 4.482 4.120 -0.000 0.000 0.287 198 V C -0.359 175.847 176.094 0.187 0.000 1.020 198 V CA -0.908 61.501 62.300 0.182 0.000 0.850 198 V CB 1.176 33.137 31.823 0.230 0.000 0.987 198 V HN 0.605 nan 8.190 nan 0.000 0.436 199 N N 4.338 123.097 118.700 0.099 0.000 2.420 199 N HA 0.247 4.987 4.740 -0.000 0.000 0.249 199 N C -0.861 174.656 175.510 0.010 0.000 1.033 199 N CA -0.458 52.623 53.050 0.051 0.000 0.944 199 N CB 1.378 39.876 38.487 0.020 0.000 1.113 199 N HN 0.535 nan 8.380 nan 0.000 0.502 200 L N 5.214 126.410 121.223 -0.045 0.000 2.281 200 L HA 0.429 4.769 4.340 -0.000 0.000 0.285 200 L C -1.098 175.700 176.870 -0.121 0.000 1.074 200 L CA -0.361 54.379 54.840 -0.167 0.000 0.817 200 L CB 0.864 42.680 42.059 -0.405 0.000 1.168 200 L HN 0.202 nan 8.230 nan 0.000 0.434 201 V N 6.393 126.264 119.914 -0.073 0.000 2.409 201 V HA 0.441 4.561 4.120 -0.000 0.000 0.290 201 V C -0.331 175.766 176.094 0.005 0.000 1.017 201 V CA -0.692 61.598 62.300 -0.017 0.000 0.841 201 V CB 1.710 33.536 31.823 0.005 0.000 1.003 201 V HN 0.528 nan 8.190 nan 0.000 0.426 202 V N 5.497 125.449 119.914 0.062 0.000 2.435 202 V HA 0.494 4.614 4.120 -0.000 0.000 0.290 202 V C -0.009 176.223 176.094 0.229 0.000 1.030 202 V CA -0.805 61.567 62.300 0.120 0.000 0.881 202 V CB 1.735 33.631 31.823 0.122 0.000 0.983 202 V HN 0.807 nan 8.190 nan 0.000 0.445 203 K N 5.793 126.297 120.400 0.173 0.000 2.323 203 K HA 0.759 5.079 4.320 -0.000 0.000 0.259 203 K C -1.037 175.677 176.600 0.189 0.000 0.947 203 K CA -0.330 56.026 56.287 0.114 0.000 0.819 203 K CB 1.958 34.470 32.500 0.019 0.000 1.109 203 K HN 0.642 nan 8.250 nan 0.000 0.429 204 F N -0.475 119.454 119.950 -0.035 0.000 2.711 204 F HA 0.647 5.174 4.527 0.000 0.000 0.313 204 F C -1.301 174.505 175.800 0.009 0.000 1.141 204 F CA -1.377 56.609 58.000 -0.022 0.000 0.941 204 F CB 1.373 40.355 39.000 -0.030 0.000 1.349 204 F HN 0.424 nan 8.300 nan 0.000 0.464 205 R N 0.104 120.714 120.500 0.182 0.000 2.739 205 R HA 0.487 4.827 4.340 -0.000 0.000 0.271 205 R C -1.563 174.959 176.300 0.369 0.000 1.010 205 R CA -1.097 55.087 56.100 0.139 0.000 0.897 205 R CB 1.836 32.161 30.300 0.041 0.000 1.236 205 R HN 0.745 nan 8.270 nan 0.000 0.466 206 E N 1.665 122.074 120.200 0.349 0.000 2.465 206 E HA -0.060 4.290 4.350 -0.000 0.000 0.260 206 E C -0.349 176.322 176.600 0.118 0.000 0.980 206 E CA 0.119 56.681 56.400 0.269 0.000 0.927 206 E CB 0.735 30.531 29.700 0.161 0.000 0.934 206 E HN 0.206 nan 8.360 nan 0.000 0.459 207 R N 4.468 124.990 120.500 0.038 0.000 2.399 207 R HA 0.020 4.360 4.340 -0.000 0.000 0.324 207 R C 0.137 176.435 176.300 -0.003 0.000 1.030 207 R CA -0.017 56.093 56.100 0.017 0.000 0.984 207 R CB 0.215 30.502 30.300 -0.021 0.000 0.961 207 R HN 0.496 nan 8.270 nan 0.000 0.433 208 R N 0.000 120.506 120.500 0.011 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 208 R CA 0.000 56.102 56.100 0.003 0.000 0.921 208 R CB 0.000 30.304 30.300 0.007 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535