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 2p6s_1_B DATA FIRST_RESID 3 DATA SEQUENCE QLTLDKTDIK ILQVLQENGR LTNVELSERV ALSPSPCLRR LKQLEDAGIV DATA SEQUENCE RQYAALLSPE SVNLGLQAFI RVSIRKAKDA REDFAASVRK WPEVLSCFAL DATA SEQUENCE TGETDYLLQA FFTDXNAFSH FVLDTLLSHH GVQDAQSSFV LKEIKHTTSL DATA SEQUENCE PLNHLL 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.001 176.000 0.002 0.000 1.003 3 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 3 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 4 L N 0.537 121.761 121.223 0.001 0.000 2.476 4 L HA 0.320 4.659 4.340 -0.000 0.000 0.264 4 L C 0.015 176.884 176.870 -0.002 0.000 1.224 4 L CA 0.466 55.305 54.840 -0.000 0.000 0.821 4 L CB 0.438 42.497 42.059 -0.001 0.000 1.101 4 L HN 0.529 nan 8.230 nan 0.000 0.488 5 T N 2.668 117.219 114.554 -0.004 0.000 2.934 5 T HA 0.453 4.803 4.350 -0.000 0.000 0.328 5 T C -0.314 174.379 174.700 -0.011 0.000 1.068 5 T CA -0.492 61.604 62.100 -0.007 0.000 1.018 5 T CB 0.415 69.280 68.868 -0.006 0.000 1.009 5 T HN 0.231 nan 8.240 nan 0.000 0.471 6 L N 4.502 125.715 121.223 -0.017 0.000 2.290 6 L HA 0.464 4.804 4.340 -0.000 0.000 0.284 6 L C 0.622 177.476 176.870 -0.027 0.000 1.078 6 L CA -0.790 54.036 54.840 -0.023 0.000 0.815 6 L CB 0.424 42.464 42.059 -0.032 0.000 1.162 6 L HN 0.625 nan 8.230 nan 0.000 0.435 7 D N 2.292 122.679 120.400 -0.022 0.000 2.564 7 D HA 0.163 4.803 4.640 -0.000 0.000 0.273 7 D C 0.867 177.152 176.300 -0.024 0.000 1.192 7 D CA -0.826 53.161 54.000 -0.021 0.000 1.080 7 D CB 0.658 41.450 40.800 -0.014 0.000 1.160 7 D HN 0.465 nan 8.370 nan 0.000 0.607 8 K N -1.142 119.245 120.400 -0.021 0.000 2.147 8 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 8 K C 1.456 178.047 176.600 -0.015 0.000 1.049 8 K CA 1.362 57.637 56.287 -0.020 0.000 0.936 8 K CB -0.819 31.671 32.500 -0.016 0.000 0.722 8 K HN 0.339 nan 8.250 nan 0.000 0.446 9 T N 1.817 116.364 114.554 -0.011 0.000 2.821 9 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 9 T C 1.117 175.814 174.700 -0.006 0.000 1.046 9 T CA 1.659 63.755 62.100 -0.006 0.000 1.139 9 T CB -0.217 68.648 68.868 -0.004 0.000 0.871 9 T HN 0.363 nan 8.240 nan 0.000 0.454 10 D N 0.982 121.376 120.400 -0.009 0.000 2.162 10 D HA 0.083 4.722 4.640 -0.000 0.000 0.203 10 D C 2.146 178.439 176.300 -0.012 0.000 0.967 10 D CA 0.542 54.537 54.000 -0.008 0.000 0.840 10 D CB -0.210 40.584 40.800 -0.010 0.000 0.972 10 D HN 0.336 nan 8.370 nan 0.000 0.482 11 I N 0.847 121.403 120.570 -0.023 0.000 2.315 11 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 11 I C 2.348 178.456 176.117 -0.016 0.000 1.117 11 I CA 0.838 62.120 61.300 -0.029 0.000 1.404 11 I CB -0.213 37.758 38.000 -0.049 0.000 1.071 11 I HN -0.052 nan 8.210 nan 0.000 0.419 12 K N 1.742 122.136 120.400 -0.011 0.000 2.063 12 K HA -0.187 4.132 4.320 -0.000 0.000 0.208 12 K C 1.964 178.566 176.600 0.005 0.000 1.048 12 K CA 1.489 57.774 56.287 -0.003 0.000 0.928 12 K CB -0.188 32.310 32.500 -0.002 0.000 0.713 12 K HN 0.097 nan 8.250 nan 0.000 0.442 13 I N 0.795 121.369 120.570 0.007 0.000 2.099 13 I HA -0.291 3.879 4.170 -0.000 0.000 0.239 13 I C 2.144 178.275 176.117 0.023 0.000 1.066 13 I CA 1.501 62.812 61.300 0.017 0.000 1.324 13 I CB -1.001 37.010 38.000 0.019 0.000 1.037 13 I HN 0.178 nan 8.210 nan 0.000 0.401 14 L N -0.008 121.223 121.223 0.013 0.000 2.083 14 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 14 L C 2.604 179.480 176.870 0.011 0.000 1.083 14 L CA 1.362 56.208 54.840 0.010 0.000 0.752 14 L CB -0.886 41.170 42.059 -0.005 0.000 0.899 14 L HN 0.269 nan 8.230 nan 0.000 0.433 15 Q N -0.336 119.469 119.800 0.007 0.000 2.083 15 Q HA -0.088 4.252 4.340 -0.000 0.000 0.198 15 Q C 2.529 178.538 176.000 0.016 0.000 0.969 15 Q CA 1.392 57.200 55.803 0.008 0.000 0.838 15 Q CB -0.297 28.443 28.738 0.003 0.000 0.900 15 Q HN 0.429 nan 8.270 nan 0.000 0.436 16 V N 1.347 121.273 119.914 0.020 0.000 2.295 16 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 16 V C 2.473 178.590 176.094 0.038 0.000 1.049 16 V CA 1.391 63.706 62.300 0.025 0.000 1.024 16 V CB -0.667 31.169 31.823 0.023 0.000 0.648 16 V HN 0.261 nan 8.190 nan 0.000 0.447 17 L N -0.563 120.691 121.223 0.053 0.000 2.083 17 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 17 L C 2.738 179.653 176.870 0.076 0.000 1.083 17 L CA 1.586 56.481 54.840 0.091 0.000 0.752 17 L CB -0.547 41.591 42.059 0.132 0.000 0.899 17 L HN 0.401 nan 8.230 nan 0.000 0.433 18 Q N -0.590 119.233 119.800 0.039 0.000 2.124 18 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 18 Q C 2.117 178.133 176.000 0.027 0.000 0.977 18 Q CA 1.260 57.075 55.803 0.020 0.000 0.850 18 Q CB 0.111 28.852 28.738 0.005 0.000 0.901 18 Q HN 0.455 nan 8.270 nan 0.000 0.429 19 E N 0.263 120.480 120.200 0.029 0.000 2.060 19 E HA 0.014 4.364 4.350 -0.000 0.000 0.189 19 E C 0.322 176.944 176.600 0.036 0.000 0.974 19 E CA 0.596 57.012 56.400 0.028 0.000 0.808 19 E CB 0.165 29.878 29.700 0.022 0.000 0.768 19 E HN 0.306 nan 8.360 nan 0.000 0.453 20 N N 0.844 119.569 118.700 0.042 0.000 2.898 20 N HA 0.163 4.902 4.740 -0.000 0.000 0.245 20 N C 0.683 176.232 175.510 0.065 0.000 1.185 20 N CA 0.029 53.105 53.050 0.043 0.000 0.879 20 N CB 1.413 39.917 38.487 0.030 0.000 1.157 20 N HN 0.044 nan 8.380 nan 0.000 0.503 21 G N 0.503 109.358 108.800 0.091 0.000 2.443 21 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 21 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 21 G C 1.435 176.384 174.900 0.081 0.000 1.131 21 G CA 0.295 45.495 45.100 0.167 0.000 0.775 21 G HN 0.350 nan 8.290 nan 0.000 0.547 22 R N -0.578 119.937 120.500 0.026 0.000 2.300 22 R HA 0.302 4.641 4.340 -0.000 0.000 0.199 22 R C 0.574 176.850 176.300 -0.041 0.000 0.920 22 R CA -0.381 55.701 56.100 -0.030 0.000 1.046 22 R CB -0.180 30.112 30.300 -0.014 0.000 0.984 22 R HN 0.222 nan 8.270 nan 0.000 0.493 23 L N 2.191 123.404 121.223 -0.017 0.000 2.573 23 L HA -0.080 4.259 4.340 -0.000 0.000 0.290 23 L C 0.787 177.636 176.870 -0.035 0.000 1.247 23 L CA 0.574 55.404 54.840 -0.017 0.000 0.876 23 L CB 0.282 42.342 42.059 0.000 0.000 1.123 23 L HN 0.271 nan 8.230 nan 0.000 0.505 24 T N -0.523 114.014 114.554 -0.028 0.000 2.913 24 T HA 0.019 4.368 4.350 -0.000 0.000 0.297 24 T C 0.949 175.633 174.700 -0.026 0.000 1.029 24 T CA -0.386 61.694 62.100 -0.033 0.000 1.104 24 T CB 0.832 69.686 68.868 -0.024 0.000 0.964 24 T HN 0.662 nan 8.240 nan 0.000 0.532 25 N N 1.638 120.320 118.700 -0.030 0.000 2.192 25 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 25 N C 1.549 177.052 175.510 -0.012 0.000 1.013 25 N CA 1.579 54.617 53.050 -0.020 0.000 0.863 25 N CB -0.391 38.083 38.487 -0.021 0.000 0.990 25 N HN 0.538 nan 8.380 nan 0.000 0.430 26 V N 0.482 120.389 119.914 -0.012 0.000 2.307 26 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 26 V C 2.062 178.153 176.094 -0.006 0.000 1.045 26 V CA 1.819 64.114 62.300 -0.008 0.000 1.024 26 V CB -0.655 31.163 31.823 -0.008 0.000 0.651 26 V HN 0.378 nan 8.190 nan 0.000 0.449 27 E N -0.035 120.161 120.200 -0.007 0.000 2.038 27 E HA -0.282 4.067 4.350 -0.000 0.000 0.195 27 E C 2.164 178.764 176.600 -0.000 0.000 1.000 27 E CA 1.643 58.041 56.400 -0.003 0.000 0.803 27 E CB -0.369 29.328 29.700 -0.004 0.000 0.750 27 E HN 0.373 nan 8.360 nan 0.000 0.448 28 L N 1.362 122.585 121.223 0.000 0.000 2.013 28 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 28 L C 2.407 179.280 176.870 0.006 0.000 1.073 28 L CA 2.494 57.338 54.840 0.006 0.000 0.753 28 L CB -0.897 41.166 42.059 0.008 0.000 0.890 28 L HN 0.155 nan 8.230 nan 0.000 0.432 29 S N -1.693 114.009 115.700 0.003 0.000 2.402 29 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 29 S C 1.792 176.394 174.600 0.002 0.000 1.021 29 S CA 1.147 59.349 58.200 0.003 0.000 0.974 29 S CB -0.611 62.589 63.200 0.001 0.000 0.800 29 S HN 0.664 nan 8.310 nan 0.000 0.484 30 E N 1.065 121.266 120.200 0.001 0.000 2.106 30 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 30 E C 2.492 179.093 176.600 0.002 0.000 0.984 30 E CA 0.837 57.237 56.400 0.001 0.000 0.806 30 E CB -0.091 29.609 29.700 0.000 0.000 0.750 30 E HN 0.562 nan 8.360 nan 0.000 0.458 31 R N 0.442 120.944 120.500 0.004 0.000 2.148 31 R HA -0.061 4.279 4.340 -0.000 0.000 0.223 31 R C 2.136 178.439 176.300 0.004 0.000 1.088 31 R CA 1.254 57.356 56.100 0.005 0.000 0.985 31 R CB 0.009 30.313 30.300 0.007 0.000 0.880 31 R HN 0.167 nan 8.270 nan 0.000 0.451 32 V N -3.060 116.857 119.914 0.005 0.000 3.376 32 V HA 0.510 4.629 4.120 -0.000 0.000 0.313 32 V C 0.501 176.596 176.094 0.002 0.000 1.393 32 V CA 0.062 62.364 62.300 0.004 0.000 1.125 32 V CB 0.136 31.962 31.823 0.006 0.000 1.037 32 V HN 0.189 nan 8.190 nan 0.000 0.440 33 A N 0.032 122.853 122.820 0.002 0.000 2.667 33 A HA -0.141 4.179 4.320 -0.000 0.000 0.298 33 A C -0.281 177.303 177.584 0.001 0.000 1.483 33 A CA 1.511 53.549 52.037 0.001 0.000 0.738 33 A CB -2.062 16.938 19.000 0.000 0.000 1.067 33 A HN 0.813 nan 8.150 nan 0.000 0.451 34 L N -0.709 120.515 121.223 0.001 0.000 2.415 34 L HA 0.655 4.995 4.340 -0.000 0.000 0.256 34 L C 0.643 177.514 176.870 0.001 0.000 1.010 34 L CA -0.273 54.568 54.840 0.001 0.000 0.826 34 L CB 2.165 44.225 42.059 0.002 0.000 1.405 34 L HN 0.599 nan 8.230 nan 0.000 0.410 35 S N 1.397 117.097 115.700 0.001 0.000 2.576 35 S HA 0.241 4.711 4.470 -0.000 0.000 0.276 35 S C -1.774 172.826 174.600 0.000 0.000 1.339 35 S CA -0.944 57.257 58.200 0.000 0.000 1.039 35 S CB 1.156 64.356 63.200 -0.000 0.000 0.902 35 S HN 0.389 nan 8.310 nan 0.000 0.516 36 P HA -0.116 nan 4.420 nan 0.000 0.216 36 P C 1.480 178.780 177.300 -0.001 0.000 1.154 36 P CA 1.472 64.571 63.100 -0.002 0.000 0.865 36 P CB -0.097 31.601 31.700 -0.003 0.000 0.789 37 S N -0.053 115.646 115.700 -0.001 0.000 2.359 37 S HA -0.121 4.349 4.470 -0.000 0.000 0.222 37 S C -0.437 174.164 174.600 0.001 0.000 1.038 37 S CA 2.088 60.288 58.200 -0.000 0.000 1.051 37 S CB -2.371 60.829 63.200 -0.000 0.000 0.944 37 S HN 0.353 nan 8.310 nan 0.000 0.433 38 P HA 0.149 nan 4.420 nan 0.000 0.221 38 P C 1.781 179.084 177.300 0.005 0.000 1.155 38 P CA 0.377 63.479 63.100 0.003 0.000 0.812 38 P CB -0.297 31.405 31.700 0.002 0.000 0.801 39 C N -0.150 119.153 119.300 0.005 0.000 2.376 39 C HA -0.190 4.269 4.460 -0.000 0.000 0.275 39 C C 2.456 177.452 174.990 0.010 0.000 1.200 39 C CA 1.060 60.082 59.018 0.007 0.000 1.756 39 C CB -1.777 25.966 27.740 0.006 0.000 2.050 39 C HN 0.107 nan 8.230 nan 0.000 0.460 40 L N 1.521 122.748 121.223 0.007 0.000 2.013 40 L HA -0.166 4.173 4.340 -0.000 0.000 0.212 40 L C 2.810 179.687 176.870 0.011 0.000 1.073 40 L CA 2.523 57.367 54.840 0.007 0.000 0.753 40 L CB -1.095 40.965 42.059 0.001 0.000 0.890 40 L HN 0.439 nan 8.230 nan 0.000 0.432 41 R N -1.046 119.460 120.500 0.009 0.000 2.080 41 R HA -0.239 4.101 4.340 -0.000 0.000 0.236 41 R C 2.456 178.764 176.300 0.014 0.000 1.137 41 R CA 1.743 57.849 56.100 0.010 0.000 0.943 41 R CB -0.272 30.032 30.300 0.007 0.000 0.846 41 R HN 0.199 nan 8.270 nan 0.000 0.431 42 R N 0.864 121.372 120.500 0.013 0.000 2.081 42 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 42 R C 2.174 178.487 176.300 0.022 0.000 1.131 42 R CA 1.265 57.374 56.100 0.014 0.000 0.960 42 R CB -1.068 29.238 30.300 0.011 0.000 0.856 42 R HN 0.306 nan 8.270 nan 0.000 0.436 43 L N 1.169 122.409 121.223 0.029 0.000 1.989 43 L HA -0.130 4.209 4.340 -0.000 0.000 0.211 43 L C 1.988 178.891 176.870 0.054 0.000 1.071 43 L CA 2.122 56.992 54.840 0.049 0.000 0.749 43 L CB -0.897 41.196 42.059 0.057 0.000 0.890 43 L HN 0.235 nan 8.230 nan 0.000 0.431 44 K N -1.119 119.306 120.400 0.043 0.000 2.209 44 K HA -0.224 4.095 4.320 -0.000 0.000 0.204 44 K C 2.182 178.802 176.600 0.032 0.000 1.048 44 K CA 1.356 57.668 56.287 0.042 0.000 0.940 44 K CB -0.019 32.499 32.500 0.030 0.000 0.729 44 K HN 0.493 nan 8.250 nan 0.000 0.451 45 Q N 0.265 120.080 119.800 0.025 0.000 2.119 45 Q HA -0.067 4.273 4.340 -0.000 0.000 0.201 45 Q C 1.872 177.882 176.000 0.017 0.000 0.972 45 Q CA 1.212 57.026 55.803 0.017 0.000 0.847 45 Q CB 0.098 28.844 28.738 0.013 0.000 0.903 45 Q HN 0.323 nan 8.270 nan 0.000 0.433 46 L N -0.074 121.161 121.223 0.020 0.000 2.156 46 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 46 L C 1.977 178.854 176.870 0.011 0.000 1.095 46 L CA 0.998 55.846 54.840 0.013 0.000 0.770 46 L CB -0.213 41.855 42.059 0.015 0.000 0.914 46 L HN 0.217 nan 8.230 nan 0.000 0.439 47 E N 0.127 120.344 120.200 0.027 0.000 2.028 47 E HA -0.185 4.165 4.350 -0.000 0.000 0.190 47 E C 1.714 178.325 176.600 0.018 0.000 0.984 47 E CA 1.173 57.590 56.400 0.027 0.000 0.800 47 E CB -0.022 29.721 29.700 0.071 0.000 0.758 47 E HN 0.352 nan 8.360 nan 0.000 0.448 48 D N 0.558 120.972 120.400 0.022 0.000 2.182 48 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 48 D C 1.753 178.059 176.300 0.010 0.000 0.986 48 D CA 1.245 55.254 54.000 0.016 0.000 0.847 48 D CB -0.211 40.598 40.800 0.016 0.000 0.942 48 D HN 0.188 nan 8.370 nan 0.000 0.467 49 A N -0.516 122.309 122.820 0.008 0.000 1.969 49 A HA 0.259 4.579 4.320 -0.000 0.000 0.218 49 A C 1.962 179.547 177.584 0.002 0.000 1.169 49 A CA 1.863 53.902 52.037 0.005 0.000 0.635 49 A CB -0.256 18.746 19.000 0.004 0.000 0.810 49 A HN 0.336 nan 8.150 nan 0.000 0.445 50 G N -1.906 106.893 108.800 -0.002 0.000 2.168 50 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.197 50 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.197 50 G C 0.753 175.643 174.900 -0.015 0.000 0.997 50 G CA 0.324 45.419 45.100 -0.007 0.000 0.658 50 G HN 0.369 nan 8.290 nan 0.000 0.513 51 I N 0.360 120.920 120.570 -0.017 0.000 2.193 51 I HA 0.014 4.183 4.170 -0.000 0.000 0.240 51 I C 1.478 177.564 176.117 -0.052 0.000 1.084 51 I CA 0.909 62.195 61.300 -0.023 0.000 1.365 51 I CB -0.235 37.755 38.000 -0.017 0.000 1.064 51 I HN 0.039 nan 8.210 nan 0.000 0.410 52 V N 3.538 123.408 119.914 -0.072 0.000 2.387 52 V HA 0.044 4.163 4.120 -0.000 0.000 0.260 52 V C 1.382 177.391 176.094 -0.141 0.000 1.054 52 V CA 0.088 62.294 62.300 -0.155 0.000 0.967 52 V CB 0.420 32.119 31.823 -0.208 0.000 1.036 52 V HN 0.432 nan 8.190 nan 0.000 0.481 53 R N 3.831 124.248 120.500 -0.139 0.000 2.189 53 R HA 0.235 4.575 4.340 -0.000 0.000 0.203 53 R C 0.639 176.880 176.300 -0.098 0.000 1.012 53 R CA 0.074 56.121 56.100 -0.088 0.000 1.015 53 R CB 0.551 30.819 30.300 -0.053 0.000 0.938 53 R HN 0.656 nan 8.270 nan 0.000 0.472 54 Q N -0.345 119.349 119.800 -0.177 0.000 2.574 54 Q HA 0.180 4.520 4.340 -0.000 0.000 0.265 54 Q C -1.973 173.884 176.000 -0.238 0.000 0.975 54 Q CA -0.796 54.929 55.803 -0.130 0.000 0.923 54 Q CB 1.235 29.945 28.738 -0.047 0.000 1.518 54 Q HN 0.178 nan 8.270 nan 0.000 0.401 55 Y N 0.978 121.281 120.300 0.004 0.000 2.326 55 Y HA 0.765 5.315 4.550 -0.000 0.000 0.337 55 Y C 0.187 176.088 175.900 0.001 0.000 1.023 55 Y CA 0.174 58.275 58.100 0.003 0.000 1.143 55 Y CB 2.109 40.570 38.460 0.001 0.000 1.183 55 Y HN 0.651 nan 8.280 nan 0.000 0.485 56 A N 2.044 124.945 122.820 0.135 0.000 2.486 56 A HA 0.865 5.185 4.320 -0.000 0.000 0.300 56 A C -1.264 176.358 177.584 0.063 0.000 1.048 56 A CA -0.755 51.327 52.037 0.075 0.000 0.696 56 A CB 0.890 19.912 19.000 0.037 0.000 1.278 56 A HN 0.793 nan 8.150 nan 0.000 0.405 57 A N 2.044 124.888 122.820 0.040 0.000 2.276 57 A HA 0.644 4.964 4.320 -0.000 0.000 0.300 57 A C -0.435 177.155 177.584 0.011 0.000 1.235 57 A CA -0.270 51.782 52.037 0.025 0.000 0.867 57 A CB -0.200 18.808 19.000 0.014 0.000 1.137 57 A HN 0.805 nan 8.150 nan 0.000 0.527 58 L N 3.803 125.034 121.223 0.014 0.000 2.275 58 L HA 0.471 4.811 4.340 -0.000 0.000 0.288 58 L C -0.383 176.479 176.870 -0.013 0.000 1.046 58 L CA -0.249 54.594 54.840 0.005 0.000 0.805 58 L CB 0.884 42.964 42.059 0.035 0.000 1.193 58 L HN 0.574 nan 8.230 nan 0.000 0.426 59 L N 1.482 122.677 121.223 -0.048 0.000 2.334 59 L HA 0.447 4.787 4.340 -0.000 0.000 0.270 59 L C 0.491 177.309 176.870 -0.086 0.000 1.018 59 L CA -0.588 54.215 54.840 -0.062 0.000 0.811 59 L CB 1.819 43.831 42.059 -0.079 0.000 1.271 59 L HN 0.527 nan 8.230 nan 0.000 0.443 60 S N 1.167 116.827 115.700 -0.066 0.000 2.448 60 S HA 0.226 4.696 4.470 -0.000 0.000 0.279 60 S C -1.638 172.902 174.600 -0.101 0.000 1.195 60 S CA -1.346 56.813 58.200 -0.068 0.000 1.051 60 S CB 0.882 64.064 63.200 -0.030 0.000 0.948 60 S HN 0.345 nan 8.310 nan 0.000 0.493 61 P HA -0.167 nan 4.420 nan 0.000 0.215 61 P C 1.186 178.458 177.300 -0.047 0.000 1.163 61 P CA 1.379 64.376 63.100 -0.172 0.000 0.894 61 P CB 0.098 31.696 31.700 -0.170 0.000 0.791 62 E N -0.357 119.843 120.200 -0.001 0.000 2.130 62 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 62 E C 2.058 178.657 176.600 -0.002 0.000 0.998 62 E CA 1.749 58.158 56.400 0.015 0.000 0.806 62 E CB -0.469 29.244 29.700 0.022 0.000 0.738 62 E HN 0.332 nan 8.360 nan 0.000 0.459 63 S N 0.238 115.928 115.700 -0.016 0.000 2.474 63 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 63 S C 1.581 176.168 174.600 -0.022 0.000 0.997 63 S CA 0.927 59.117 58.200 -0.016 0.000 0.949 63 S CB -0.020 63.168 63.200 -0.020 0.000 0.766 63 S HN 0.149 nan 8.310 nan 0.000 0.517 64 V N -1.581 118.314 119.914 -0.032 0.000 2.940 64 V HA 0.511 4.631 4.120 -0.000 0.000 0.366 64 V C 0.510 176.593 176.094 -0.018 0.000 1.353 64 V CA -0.068 62.212 62.300 -0.034 0.000 1.232 64 V CB -1.341 30.446 31.823 -0.060 0.000 1.278 64 V HN 0.409 nan 8.190 nan 0.000 0.546 65 N N 0.487 119.187 118.700 -0.001 0.000 2.809 65 N HA -0.257 4.483 4.740 -0.000 0.000 0.244 65 N C 0.022 175.557 175.510 0.041 0.000 1.018 65 N CA 1.482 54.543 53.050 0.018 0.000 0.917 65 N CB -1.408 37.090 38.487 0.018 0.000 1.130 65 N HN 0.729 nan 8.380 nan 0.000 0.591 66 L N 0.050 121.295 121.223 0.036 0.000 2.382 66 L HA 0.237 4.577 4.340 -0.000 0.000 0.259 66 L C 1.661 178.631 176.870 0.167 0.000 1.291 66 L CA 0.322 55.221 54.840 0.098 0.000 1.176 66 L CB -0.103 41.981 42.059 0.043 0.000 1.373 66 L HN 0.296 nan 8.230 nan 0.000 0.426 67 G N 2.391 111.272 108.800 0.136 0.000 3.284 67 G HA2 0.211 4.171 3.960 -0.000 0.000 0.236 67 G HA3 0.211 4.171 3.960 -0.000 0.000 0.236 67 G C -0.030 174.937 174.900 0.112 0.000 1.158 67 G CA -0.041 45.127 45.100 0.115 0.000 0.774 67 G HN 0.315 nan 8.290 nan 0.000 0.545 68 L N 0.459 121.774 121.223 0.153 0.000 2.427 68 L HA 0.456 4.796 4.340 -0.000 0.000 0.264 68 L C -0.592 176.324 176.870 0.077 0.000 0.989 68 L CA -0.809 54.088 54.840 0.095 0.000 0.865 68 L CB 1.827 43.928 42.059 0.069 0.000 1.209 68 L HN 0.068 nan 8.230 nan 0.000 0.430 69 Q N 3.522 123.261 119.800 -0.101 0.000 2.303 69 Q HA 0.791 5.130 4.340 -0.000 0.000 0.257 69 Q C -1.075 174.818 176.000 -0.179 0.000 0.941 69 Q CA -0.470 55.024 55.803 -0.516 0.000 0.931 69 Q CB 1.465 29.775 28.738 -0.712 0.000 1.215 69 Q HN 0.811 nan 8.270 nan 0.000 0.437 70 A N 4.327 127.025 122.820 -0.203 0.000 2.342 70 A HA 0.636 4.956 4.320 -0.000 0.000 0.323 70 A C -1.441 175.964 177.584 -0.299 0.000 1.125 70 A CA -0.574 51.346 52.037 -0.195 0.000 0.785 70 A CB 0.637 19.525 19.000 -0.186 0.000 1.221 70 A HN 0.750 nan 8.150 nan 0.000 0.463 71 F N 1.835 121.677 119.950 -0.180 0.000 2.410 71 F HA 0.543 5.070 4.527 -0.000 0.000 0.349 71 F C 0.239 176.001 175.800 -0.064 0.000 1.117 71 F CA -0.012 57.946 58.000 -0.069 0.000 1.104 71 F CB 1.393 40.362 39.000 -0.052 0.000 1.122 71 F HN 0.324 nan 8.300 nan 0.000 0.483 72 I N 4.278 124.968 120.570 0.200 0.000 2.436 72 I HA 0.420 4.589 4.170 -0.000 0.000 0.289 72 I C -0.529 175.725 176.117 0.230 0.000 1.010 72 I CA -0.863 60.559 61.300 0.203 0.000 1.098 72 I CB 1.889 40.068 38.000 0.297 0.000 1.266 72 I HN 0.456 nan 8.210 nan 0.000 0.434 73 R N 5.243 125.847 120.500 0.174 0.000 2.215 73 R HA 0.603 4.943 4.340 -0.000 0.000 0.337 73 R C -1.024 175.365 176.300 0.149 0.000 1.010 73 R CA -0.506 55.691 56.100 0.161 0.000 0.871 73 R CB 1.591 31.953 30.300 0.103 0.000 1.134 73 R HN 0.340 nan 8.270 nan 0.000 0.477 74 V N 1.462 121.484 119.914 0.181 0.000 2.667 74 V HA 0.393 4.513 4.120 -0.000 0.000 0.308 74 V C -0.172 175.961 176.094 0.066 0.000 1.048 74 V CA -0.664 61.699 62.300 0.104 0.000 0.928 74 V CB 2.076 33.965 31.823 0.109 0.000 1.004 74 V HN 0.645 nan 8.190 nan 0.000 0.444 75 S N 4.171 119.855 115.700 -0.027 0.000 2.552 75 S HA 0.620 5.090 4.470 -0.000 0.000 0.314 75 S C -0.733 173.796 174.600 -0.118 0.000 1.099 75 S CA -0.593 57.597 58.200 -0.016 0.000 1.070 75 S CB 0.460 63.660 63.200 -0.000 0.000 0.998 75 S HN 0.461 nan 8.310 nan 0.000 0.474 76 I N 5.183 125.691 120.570 -0.102 0.000 2.428 76 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 76 I C 0.763 176.836 176.117 -0.074 0.000 1.019 76 I CA -0.617 60.568 61.300 -0.192 0.000 1.351 76 I CB 0.951 38.846 38.000 -0.175 0.000 1.412 76 I HN 0.711 nan 8.210 nan 0.000 0.513 77 R N 5.052 125.508 120.500 -0.074 0.000 2.679 77 R HA 0.216 4.556 4.340 -0.000 0.000 0.269 77 R C 0.016 176.318 176.300 0.004 0.000 1.076 77 R CA -0.559 55.529 56.100 -0.019 0.000 1.160 77 R CB 0.393 30.692 30.300 -0.002 0.000 1.054 77 R HN 0.210 nan 8.270 nan 0.000 0.507 78 K N 1.442 121.853 120.400 0.018 0.000 2.127 78 K HA 0.308 4.628 4.320 -0.000 0.000 0.261 78 K C -0.970 175.654 176.600 0.039 0.000 1.129 78 K CA -0.002 56.301 56.287 0.028 0.000 0.993 78 K CB 0.018 32.532 32.500 0.023 0.000 1.410 78 K HN 0.734 nan 8.250 nan 0.000 0.380 79 A N 2.445 125.297 122.820 0.053 0.000 2.309 79 A HA 0.363 4.683 4.320 -0.000 0.000 0.317 79 A C 1.161 178.784 177.584 0.065 0.000 1.134 79 A CA -0.573 51.506 52.037 0.069 0.000 0.866 79 A CB 0.934 20.002 19.000 0.114 0.000 1.329 79 A HN 0.578 nan 8.150 nan 0.000 0.477 80 K N -0.517 119.920 120.400 0.062 0.000 2.076 80 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 80 K C 0.059 176.700 176.600 0.068 0.000 1.051 80 K CA 2.105 58.425 56.287 0.055 0.000 0.949 80 K CB -0.157 32.368 32.500 0.042 0.000 0.726 80 K HN 0.685 nan 8.250 nan 0.000 0.443 81 D N 0.486 120.941 120.400 0.091 0.000 2.360 81 D HA 0.123 4.763 4.640 -0.000 0.000 0.210 81 D C 1.536 177.922 176.300 0.144 0.000 1.047 81 D CA 0.540 54.605 54.000 0.109 0.000 0.854 81 D CB 0.450 41.317 40.800 0.111 0.000 0.936 81 D HN 0.327 nan 8.370 nan 0.000 0.514 82 A N 0.984 123.889 122.820 0.142 0.000 1.948 82 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 82 A C 2.129 179.740 177.584 0.046 0.000 1.177 82 A CA 1.392 53.482 52.037 0.089 0.000 0.636 82 A CB -0.440 18.584 19.000 0.040 0.000 0.815 82 A HN 0.128 nan 8.150 nan 0.000 0.449 83 R N -0.764 119.778 120.500 0.070 0.000 2.066 83 R HA -0.128 4.211 4.340 -0.000 0.000 0.232 83 R C 1.906 178.256 176.300 0.083 0.000 1.131 83 R CA 1.603 57.759 56.100 0.094 0.000 0.955 83 R CB -0.140 30.239 30.300 0.130 0.000 0.851 83 R HN 0.514 nan 8.270 nan 0.000 0.432 84 E N 0.514 120.759 120.200 0.075 0.000 2.112 84 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 84 E C 1.635 178.258 176.600 0.038 0.000 0.979 84 E CA 0.772 57.200 56.400 0.047 0.000 0.814 84 E CB -0.272 29.455 29.700 0.045 0.000 0.762 84 E HN 0.356 nan 8.360 nan 0.000 0.460 85 D N 0.698 121.158 120.400 0.099 0.000 2.106 85 D HA -0.180 4.460 4.640 -0.000 0.000 0.191 85 D C 1.815 178.187 176.300 0.121 0.000 0.997 85 D CA 0.865 54.961 54.000 0.160 0.000 0.834 85 D CB -0.525 40.468 40.800 0.322 0.000 0.956 85 D HN 0.128 nan 8.370 nan 0.000 0.448 86 F N 1.687 121.532 119.950 -0.176 0.000 2.134 86 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 86 F C 2.276 177.805 175.800 -0.452 0.000 1.097 86 F CA 1.336 59.020 58.000 -0.527 0.000 1.264 86 F CB -0.412 38.205 39.000 -0.638 0.000 1.001 86 F HN -0.065 nan 8.300 nan 0.000 0.479 87 A N 0.481 123.137 122.820 -0.273 0.000 1.892 87 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 87 A C 2.461 179.835 177.584 -0.349 0.000 1.188 87 A CA 2.292 54.150 52.037 -0.298 0.000 0.631 87 A CB -1.653 17.287 19.000 -0.100 0.000 0.822 87 A HN 0.507 nan 8.150 nan 0.000 0.447 88 A N 0.044 122.719 122.820 -0.241 0.000 1.877 88 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 88 A C 2.494 179.881 177.584 -0.328 0.000 1.186 88 A CA 2.463 54.374 52.037 -0.210 0.000 0.620 88 A CB -0.988 17.951 19.000 -0.102 0.000 0.822 88 A HN 0.842 nan 8.150 nan 0.000 0.443 89 S N -0.290 115.152 115.700 -0.431 0.000 2.387 89 S HA -0.094 4.376 4.470 -0.000 0.000 0.226 89 S C 1.740 175.480 174.600 -1.433 0.000 1.026 89 S CA 1.144 58.923 58.200 -0.701 0.000 0.972 89 S CB -0.919 62.031 63.200 -0.417 0.000 0.814 89 S HN 0.232 nan 8.310 nan 0.000 0.477 90 V N 2.862 121.907 119.914 -1.448 0.000 2.324 90 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 90 V C 2.815 178.535 176.094 -0.624 0.000 1.060 90 V CA 2.043 63.606 62.300 -1.228 0.000 1.042 90 V CB -0.754 30.472 31.823 -0.995 0.000 0.650 90 V HN 0.482 nan 8.190 nan 0.000 0.450 91 R N -0.236 119.979 120.500 -0.476 0.000 2.148 91 R HA -0.123 4.217 4.340 -0.000 0.000 0.227 91 R C 2.205 178.399 176.300 -0.178 0.000 1.103 91 R CA 1.077 57.023 56.100 -0.258 0.000 0.983 91 R CB -0.238 29.940 30.300 -0.202 0.000 0.874 91 R HN 0.498 nan 8.270 nan 0.000 0.451 92 K N -0.695 119.568 120.400 -0.228 0.000 2.361 92 K HA -0.012 4.308 4.320 -0.000 0.000 0.196 92 K C -0.192 176.473 176.600 0.108 0.000 1.039 92 K CA 0.129 56.372 56.287 -0.072 0.000 1.001 92 K CB 0.299 32.761 32.500 -0.065 0.000 0.795 92 K HN 0.044 nan 8.250 nan 0.000 0.495 93 W N 2.306 123.596 121.300 -0.017 0.000 2.546 93 W HA 0.156 4.816 4.660 -0.000 0.000 0.323 93 W C -2.081 174.422 176.519 -0.028 0.000 1.272 93 W CA -2.652 54.709 57.345 0.027 0.000 1.404 93 W CB -0.023 29.508 29.460 0.120 0.000 1.411 93 W HN 0.000 nan 8.180 nan 0.000 0.480 94 P HA -0.200 nan 4.420 nan 0.000 0.218 94 P C 1.575 178.856 177.300 -0.031 0.000 1.149 94 P CA 1.842 64.967 63.100 0.041 0.000 0.817 94 P CB 0.308 32.019 31.700 0.018 0.000 0.785 95 E N -0.264 119.880 120.200 -0.094 0.000 2.274 95 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 95 E C 0.413 176.822 176.600 -0.318 0.000 0.996 95 E CA 0.640 56.851 56.400 -0.314 0.000 0.840 95 E CB -0.916 28.418 29.700 -0.610 0.000 0.772 95 E HN 0.062 nan 8.360 nan 0.000 0.491 96 V N 2.749 122.582 119.914 -0.134 0.000 2.372 96 V HA 0.008 4.128 4.120 -0.000 0.000 0.261 96 V C 1.125 177.207 176.094 -0.020 0.000 1.055 96 V CA -0.084 62.192 62.300 -0.041 0.000 0.930 96 V CB 0.678 32.609 31.823 0.181 0.000 1.031 96 V HN 0.086 nan 8.190 nan 0.000 0.479 97 L N 4.071 125.281 121.223 -0.021 0.000 2.202 97 L HA 0.191 4.531 4.340 -0.000 0.000 0.205 97 L C 1.124 177.980 176.870 -0.023 0.000 1.083 97 L CA 0.882 55.721 54.840 -0.001 0.000 0.790 97 L CB -0.206 41.888 42.059 0.059 0.000 0.942 97 L HN 0.777 nan 8.230 nan 0.000 0.452 98 S N -2.286 113.390 115.700 -0.040 0.000 2.638 98 S HA 0.710 5.180 4.470 -0.000 0.000 0.274 98 S C -1.121 173.313 174.600 -0.277 0.000 1.157 98 S CA -0.974 57.130 58.200 -0.159 0.000 0.826 98 S CB 1.971 65.185 63.200 0.025 0.000 1.139 98 S HN 0.085 nan 8.310 nan 0.000 0.474 99 C N 1.477 120.304 119.300 -0.789 0.000 3.199 99 C HA 0.780 5.240 4.460 -0.000 0.000 0.392 99 C C -2.512 171.979 174.990 -0.832 0.000 1.050 99 C CA -0.601 58.120 59.018 -0.494 0.000 1.222 99 C CB -0.210 27.403 27.740 -0.213 0.000 1.595 99 C HN 0.850 nan 8.230 nan 0.000 0.560 100 F N 3.752 123.831 119.950 0.215 0.000 2.596 100 F HA 0.643 5.170 4.527 -0.000 0.000 0.311 100 F C 0.415 176.270 175.800 0.091 0.000 1.116 100 F CA -0.251 57.836 58.000 0.145 0.000 0.957 100 F CB 1.648 40.709 39.000 0.101 0.000 1.250 100 F HN 0.882 nan 8.300 nan 0.000 0.444 101 A N 3.922 126.816 122.820 0.124 0.000 2.410 101 A HA 0.601 4.921 4.320 -0.000 0.000 0.292 101 A C -0.830 176.718 177.584 -0.060 0.000 1.232 101 A CA -0.074 51.847 52.037 -0.193 0.000 0.893 101 A CB -0.433 18.445 19.000 -0.204 0.000 1.131 101 A HN 0.560 nan 8.150 nan 0.000 0.530 102 L N 2.213 123.393 121.223 -0.072 0.000 2.344 102 L HA 0.529 4.868 4.340 -0.000 0.000 0.272 102 L C 1.230 178.066 176.870 -0.057 0.000 1.035 102 L CA 0.116 54.940 54.840 -0.027 0.000 0.807 102 L CB 1.762 43.829 42.059 0.013 0.000 1.237 102 L HN 0.768 nan 8.230 nan 0.000 0.442 103 T N -0.793 113.736 114.554 -0.042 0.000 2.898 103 T HA 0.679 5.029 4.350 -0.000 0.000 0.301 103 T C 0.421 175.101 174.700 -0.033 0.000 1.049 103 T CA 0.165 62.241 62.100 -0.040 0.000 1.095 103 T CB 1.193 70.041 68.868 -0.034 0.000 0.976 103 T HN 1.217 nan 8.240 nan 0.000 0.539 104 G N 1.545 110.327 108.800 -0.030 0.000 2.428 104 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.202 104 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.202 104 G C 0.304 175.193 174.900 -0.018 0.000 1.247 104 G CA 0.045 45.132 45.100 -0.023 0.000 1.020 104 G HN 0.688 nan 8.290 nan 0.000 0.529 105 E N 0.113 120.307 120.200 -0.011 0.000 2.110 105 E HA 0.034 4.384 4.350 -0.000 0.000 0.193 105 E C 1.659 178.260 176.600 0.001 0.000 0.988 105 E CA 1.470 57.867 56.400 -0.005 0.000 0.804 105 E CB -0.167 29.532 29.700 -0.002 0.000 0.745 105 E HN 0.780 nan 8.360 nan 0.000 0.458 106 T N -0.870 113.688 114.554 0.007 0.000 2.882 106 T HA 0.122 4.472 4.350 -0.000 0.000 0.287 106 T C 0.279 174.978 174.700 -0.001 0.000 0.992 106 T CA -0.866 61.248 62.100 0.024 0.000 1.076 106 T CB 1.530 70.429 68.868 0.053 0.000 0.961 106 T HN -0.198 nan 8.240 nan 0.000 0.490 107 D N 0.807 121.208 120.400 0.002 0.000 2.301 107 D HA 0.103 4.743 4.640 -0.000 0.000 0.206 107 D C -0.369 175.752 176.300 -0.298 0.000 0.979 107 D CA 1.051 54.983 54.000 -0.112 0.000 0.874 107 D CB 0.165 40.940 40.800 -0.042 0.000 0.968 107 D HN 0.620 nan 8.370 nan 0.000 0.510 108 Y N -0.174 120.167 120.300 0.067 0.000 2.492 108 Y HA 0.404 4.954 4.550 -0.000 0.000 0.346 108 Y C -0.520 175.485 175.900 0.176 0.000 0.997 108 Y CA -0.960 57.221 58.100 0.136 0.000 1.025 108 Y CB 2.572 41.129 38.460 0.161 0.000 1.263 108 Y HN -0.256 nan 8.280 nan 0.000 0.454 109 L N 5.073 126.531 121.223 0.391 0.000 2.376 109 L HA 0.616 4.956 4.340 -0.000 0.000 0.275 109 L C -2.031 175.081 176.870 0.404 0.000 0.987 109 L CA -0.735 54.329 54.840 0.373 0.000 0.828 109 L CB 1.298 43.567 42.059 0.350 0.000 1.249 109 L HN 0.611 nan 8.230 nan 0.000 0.409 110 L N 4.187 125.613 121.223 0.338 0.000 2.330 110 L HA 0.523 4.863 4.340 -0.000 0.000 0.271 110 L C -0.062 176.880 176.870 0.120 0.000 1.013 110 L CA -0.093 54.889 54.840 0.238 0.000 0.816 110 L CB 1.661 43.878 42.059 0.264 0.000 1.287 110 L HN 0.585 nan 8.230 nan 0.000 0.435 111 Q N 1.796 121.586 119.800 -0.016 0.000 2.327 111 Q HA 0.805 5.145 4.340 -0.000 0.000 0.270 111 Q C -1.559 174.305 176.000 -0.226 0.000 1.022 111 Q CA -0.567 55.049 55.803 -0.312 0.000 0.773 111 Q CB 1.854 30.420 28.738 -0.286 0.000 1.251 111 Q HN 0.800 nan 8.270 nan 0.000 0.457 112 A N 3.607 126.239 122.820 -0.314 0.000 2.423 112 A HA 0.863 5.183 4.320 -0.000 0.000 0.304 112 A C -1.716 175.541 177.584 -0.544 0.000 1.104 112 A CA -0.520 51.311 52.037 -0.343 0.000 0.757 112 A CB 1.150 19.979 19.000 -0.284 0.000 1.313 112 A HN 0.681 nan 8.150 nan 0.000 0.423 113 F N 0.097 119.671 119.950 -0.626 0.000 2.540 113 F HA 0.751 5.278 4.527 -0.000 0.000 0.317 113 F C -0.771 174.600 175.800 -0.715 0.000 1.104 113 F CA -0.131 57.607 58.000 -0.437 0.000 0.913 113 F CB 2.115 40.956 39.000 -0.265 0.000 1.170 113 F HN 0.496 nan 8.300 nan 0.000 0.450 114 F N 0.154 120.187 119.950 0.138 0.000 2.629 114 F HA 0.364 4.891 4.527 -0.000 0.000 0.316 114 F C 1.069 176.922 175.800 0.089 0.000 1.081 114 F CA -0.775 57.282 58.000 0.095 0.000 0.954 114 F CB 1.578 40.656 39.000 0.129 0.000 1.337 114 F HN 0.296 nan 8.300 nan 0.000 0.474 115 T N 0.008 114.719 114.554 0.263 0.000 2.737 115 T HA -0.021 4.329 4.350 -0.000 0.000 0.265 115 T C -0.367 174.408 174.700 0.124 0.000 1.038 115 T CA 2.047 64.238 62.100 0.151 0.000 1.144 115 T CB -0.350 68.583 68.868 0.109 0.000 0.866 115 T HN 0.799 nan 8.240 nan 0.000 0.434 119 A N 1.093 123.974 122.820 0.102 0.000 1.903 119 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 119 A C 2.016 179.639 177.584 0.066 0.000 1.191 119 A CA 2.037 54.160 52.037 0.145 0.000 0.638 119 A CB -1.124 18.000 19.000 0.207 0.000 0.823 119 A HN 0.370 nan 8.150 nan 0.000 0.451 120 F N 0.770 120.575 119.950 -0.242 0.000 2.126 120 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 120 F C 2.767 178.437 175.800 -0.217 0.000 1.096 120 F CA 1.792 59.410 58.000 -0.636 0.000 1.255 120 F CB -0.466 38.171 39.000 -0.604 0.000 0.997 120 F HN 0.245 nan 8.300 nan 0.000 0.479 121 S N -0.917 114.749 115.700 -0.057 0.000 2.368 121 S HA -0.289 4.181 4.470 -0.000 0.000 0.225 121 S C 2.300 176.858 174.600 -0.069 0.000 1.030 121 S CA 1.508 59.673 58.200 -0.059 0.000 0.999 121 S CB -0.803 62.409 63.200 0.020 0.000 0.844 121 S HN 0.650 nan 8.310 nan 0.000 0.459 122 H N 0.270 119.277 119.070 -0.105 0.000 2.319 122 H HA -0.123 4.432 4.556 -0.000 0.000 0.299 122 H C 1.897 177.147 175.328 -0.129 0.000 1.092 122 H CA 2.114 58.113 56.048 -0.081 0.000 1.302 122 H CB -0.993 28.759 29.762 -0.016 0.000 1.373 122 H HN 0.579 nan 8.280 nan 0.000 0.497 123 F N 1.032 120.892 119.950 -0.149 0.000 2.113 123 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 123 F C 2.534 178.114 175.800 -0.367 0.000 1.103 123 F CA 2.137 59.970 58.000 -0.278 0.000 1.248 123 F CB -0.550 38.330 39.000 -0.201 0.000 0.999 123 F HN 0.067 nan 8.300 nan 0.000 0.475 124 V N -0.586 119.081 119.914 -0.412 0.000 2.307 124 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 124 V C 2.251 178.179 176.094 -0.276 0.000 1.045 124 V CA 1.977 64.040 62.300 -0.396 0.000 1.024 124 V CB -1.308 30.281 31.823 -0.391 0.000 0.651 124 V HN 0.434 nan 8.190 nan 0.000 0.449 125 L N 0.276 121.382 121.223 -0.195 0.000 2.109 125 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 125 L C 2.140 178.936 176.870 -0.123 0.000 1.086 125 L CA 1.681 56.446 54.840 -0.125 0.000 0.760 125 L CB -0.567 41.434 42.059 -0.095 0.000 0.910 125 L HN 0.351 nan 8.230 nan 0.000 0.437 126 D N -2.187 118.140 120.400 -0.121 0.000 2.389 126 D HA 0.016 4.656 4.640 -0.000 0.000 0.206 126 D C 1.680 177.896 176.300 -0.140 0.000 1.055 126 D CA 0.594 54.549 54.000 -0.075 0.000 0.856 126 D CB 0.605 41.426 40.800 0.036 0.000 0.957 126 D HN 0.178 nan 8.370 nan 0.000 0.509 127 T N 0.204 114.539 114.554 -0.365 0.000 3.238 127 T HA 0.071 4.421 4.350 -0.000 0.000 0.242 127 T C 1.591 175.987 174.700 -0.507 0.000 0.980 127 T CA -0.189 61.577 62.100 -0.556 0.000 1.235 127 T CB 0.093 68.280 68.868 -1.134 0.000 1.069 127 T HN -0.069 nan 8.240 nan 0.000 0.407 128 L N 1.417 122.168 121.223 -0.786 0.000 2.023 128 L HA 0.286 4.626 4.340 -0.000 0.000 0.205 128 L C 1.913 178.772 176.870 -0.018 0.000 1.073 128 L CA 1.715 56.347 54.840 -0.345 0.000 0.745 128 L CB -0.661 41.191 42.059 -0.344 0.000 0.900 128 L HN 0.209 nan 8.230 nan 0.000 0.435 129 L N -0.736 120.436 121.223 -0.085 0.000 2.492 129 L HA 0.017 4.357 4.340 -0.000 0.000 0.223 129 L C 1.952 178.833 176.870 0.017 0.000 1.132 129 L CA 0.835 55.666 54.840 -0.014 0.000 0.850 129 L CB -0.445 41.594 42.059 -0.032 0.000 0.966 129 L HN 0.444 nan 8.230 nan 0.000 0.454 130 S N -2.888 112.821 115.700 0.015 0.000 2.556 130 S HA -0.000 4.469 4.470 -0.000 0.000 0.216 130 S C 0.818 175.487 174.600 0.114 0.000 0.970 130 S CA -0.423 57.802 58.200 0.041 0.000 0.912 130 S CB -0.328 62.873 63.200 0.001 0.000 0.790 130 S HN 0.320 nan 8.310 nan 0.000 0.504 131 H N 3.394 122.510 119.070 0.076 0.000 2.803 131 H HA 0.076 4.632 4.556 -0.000 0.000 0.330 131 H C 1.788 177.146 175.328 0.050 0.000 1.057 131 H CA 0.703 56.826 56.048 0.126 0.000 1.458 131 H CB 0.496 30.404 29.762 0.243 0.000 1.470 131 H HN 0.526 nan 8.280 nan 0.000 0.560 132 H N 3.079 122.197 119.070 0.079 0.000 2.387 132 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 132 H C 1.420 176.855 175.328 0.179 0.000 1.099 132 H CA 1.328 57.431 56.048 0.092 0.000 1.315 132 H CB -0.504 29.255 29.762 -0.006 0.000 1.380 132 H HN 0.651 nan 8.280 nan 0.000 0.513 133 G N 1.235 109.859 108.800 -0.293 0.000 2.813 133 G HA2 0.131 4.091 3.960 -0.000 0.000 0.209 133 G HA3 0.131 4.091 3.960 -0.000 0.000 0.209 133 G C 0.310 175.085 174.900 -0.208 0.000 1.150 133 G CA 0.160 45.127 45.100 -0.223 0.000 0.785 133 G HN 0.253 nan 8.290 nan 0.000 0.535 134 V N 1.067 120.899 119.914 -0.136 0.000 2.368 134 V HA 0.164 4.283 4.120 -0.000 0.000 0.266 134 V C 1.096 177.133 176.094 -0.094 0.000 1.045 134 V CA -0.196 61.973 62.300 -0.218 0.000 0.899 134 V CB 1.357 33.108 31.823 -0.121 0.000 1.006 134 V HN 0.410 nan 8.190 nan 0.000 0.470 135 Q N 2.823 122.560 119.800 -0.104 0.000 2.250 135 Q HA 0.050 4.390 4.340 -0.000 0.000 0.200 135 Q C 0.128 176.113 176.000 -0.025 0.000 0.941 135 Q CA 0.880 56.657 55.803 -0.044 0.000 0.872 135 Q CB 0.594 29.311 28.738 -0.035 0.000 0.965 135 Q HN 0.800 nan 8.270 nan 0.000 0.480 136 D N -1.598 118.783 120.400 -0.032 0.000 2.654 136 D HA 0.554 5.194 4.640 -0.000 0.000 0.231 136 D C -2.012 174.298 176.300 0.017 0.000 1.239 136 D CA -0.241 53.758 54.000 -0.001 0.000 0.790 136 D CB 2.271 43.075 40.800 0.006 0.000 1.480 136 D HN 0.143 nan 8.370 nan 0.000 0.442 137 A N 2.055 124.901 122.820 0.043 0.000 2.381 137 A HA 0.637 4.957 4.320 -0.000 0.000 0.299 137 A C -1.184 176.450 177.584 0.083 0.000 1.049 137 A CA -0.566 51.520 52.037 0.081 0.000 0.715 137 A CB 1.471 20.531 19.000 0.099 0.000 1.222 137 A HN 0.349 nan 8.150 nan 0.000 0.428 138 Q N 1.894 121.746 119.800 0.087 0.000 2.558 138 Q HA 0.392 4.732 4.340 -0.000 0.000 0.252 138 Q C -0.622 175.403 176.000 0.043 0.000 1.015 138 Q CA -0.376 55.464 55.803 0.061 0.000 0.720 138 Q CB 1.761 30.524 28.738 0.042 0.000 1.215 138 Q HN 0.832 nan 8.270 nan 0.000 0.500 139 S N 0.632 116.344 115.700 0.019 0.000 2.541 139 S HA 0.734 5.204 4.470 -0.000 0.000 0.283 139 S C 0.082 174.432 174.600 -0.418 0.000 1.196 139 S CA -0.636 57.483 58.200 -0.134 0.000 1.062 139 S CB 1.665 64.857 63.200 -0.014 0.000 1.009 139 S HN 0.470 nan 8.310 nan 0.000 0.502 140 S N 1.076 116.431 115.700 -0.575 0.000 2.632 140 S HA 0.862 5.332 4.470 -0.000 0.000 0.289 140 S C -1.248 172.831 174.600 -0.869 0.000 1.115 140 S CA -0.893 56.951 58.200 -0.595 0.000 0.889 140 S CB 0.581 63.667 63.200 -0.190 0.000 1.116 140 S HN 0.582 nan 8.310 nan 0.000 0.486 141 F N -0.055 119.866 119.950 -0.049 0.000 2.577 141 F HA 0.599 5.125 4.527 -0.000 0.000 0.318 141 F C -0.296 175.505 175.800 0.003 0.000 1.065 141 F CA -1.200 56.760 58.000 -0.066 0.000 0.929 141 F CB 1.762 40.676 39.000 -0.143 0.000 1.237 141 F HN 0.408 nan 8.300 nan 0.000 0.468 142 V N 3.577 123.610 119.914 0.198 0.000 2.432 142 V HA 0.145 4.265 4.120 -0.000 0.000 0.271 142 V C 0.639 176.792 176.094 0.099 0.000 1.046 142 V CA -0.077 62.307 62.300 0.140 0.000 0.945 142 V CB 0.879 32.782 31.823 0.132 0.000 0.992 142 V HN 0.738 nan 8.190 nan 0.000 0.471 143 L N 3.401 124.670 121.223 0.077 0.000 2.463 143 L HA 0.344 4.684 4.340 -0.000 0.000 0.219 143 L C 0.942 177.837 176.870 0.043 0.000 1.088 143 L CA 0.607 55.477 54.840 0.052 0.000 0.849 143 L CB 0.158 42.242 42.059 0.042 0.000 1.012 143 L HN 0.571 nan 8.230 nan 0.000 0.468 144 K N 0.800 121.229 120.400 0.048 0.000 2.606 144 K HA 0.107 4.427 4.320 -0.000 0.000 0.259 144 K C -1.143 175.490 176.600 0.055 0.000 1.001 144 K CA -0.353 55.961 56.287 0.044 0.000 0.881 144 K CB 1.648 34.168 32.500 0.033 0.000 1.288 144 K HN -0.152 nan 8.250 nan 0.000 0.452 145 E N 5.351 125.588 120.200 0.061 0.000 1.861 145 E HA 0.072 4.422 4.350 -0.000 0.000 0.263 145 E C 0.574 177.219 176.600 0.075 0.000 1.137 145 E CA -0.194 56.253 56.400 0.078 0.000 0.944 145 E CB 0.252 29.996 29.700 0.074 0.000 1.092 145 E HN 0.508 nan 8.360 nan 0.000 0.420 146 I N 3.591 124.202 120.570 0.067 0.000 2.315 146 I HA -0.111 4.059 4.170 -0.000 0.000 0.248 146 I C 0.899 177.055 176.117 0.064 0.000 1.117 146 I CA 1.412 62.744 61.300 0.053 0.000 1.404 146 I CB -0.161 37.861 38.000 0.037 0.000 1.071 146 I HN 0.356 nan 8.210 nan 0.000 0.419 147 K N -0.818 119.636 120.400 0.090 0.000 2.569 147 K HA 0.338 4.658 4.320 -0.000 0.000 0.259 147 K C -1.606 175.099 176.600 0.174 0.000 0.932 147 K CA -0.636 55.712 56.287 0.101 0.000 0.833 147 K CB 1.284 33.819 32.500 0.058 0.000 1.340 147 K HN 0.037 nan 8.250 nan 0.000 0.429 148 H N 1.035 120.137 119.070 0.054 0.000 3.240 148 H HA 0.303 4.859 4.556 -0.000 0.000 0.329 148 H C -2.018 173.343 175.328 0.054 0.000 1.024 148 H CA -0.113 55.976 56.048 0.068 0.000 1.487 148 H CB 1.786 31.603 29.762 0.092 0.000 1.909 148 H HN 0.577 nan 8.280 nan 0.000 0.465 149 T N 2.034 116.424 114.554 -0.274 0.000 2.896 149 T HA 0.270 4.620 4.350 -0.000 0.000 0.297 149 T C 0.982 175.533 174.700 -0.248 0.000 1.108 149 T CA 0.111 62.107 62.100 -0.175 0.000 1.004 149 T CB 1.366 70.196 68.868 -0.064 0.000 1.159 149 T HN 0.701 nan 8.240 nan 0.000 0.499 150 T N -0.065 114.411 114.554 -0.130 0.000 3.081 150 T HA 0.241 4.591 4.350 -0.000 0.000 0.250 150 T C 1.001 175.672 174.700 -0.050 0.000 1.100 150 T CA 0.066 62.115 62.100 -0.084 0.000 1.038 150 T CB 0.023 68.872 68.868 -0.033 0.000 0.962 150 T HN 0.410 nan 8.240 nan 0.000 0.516 151 S N 1.271 116.946 115.700 -0.042 0.000 2.510 151 S HA 0.461 4.931 4.470 -0.000 0.000 0.279 151 S C 0.031 174.620 174.600 -0.018 0.000 1.284 151 S CA -0.729 57.459 58.200 -0.021 0.000 1.059 151 S CB -0.325 62.869 63.200 -0.011 0.000 0.901 151 S HN 0.447 nan 8.310 nan 0.000 0.491 152 L N 6.861 128.081 121.223 -0.005 0.000 2.399 152 L HA 0.498 4.838 4.340 -0.000 0.000 0.266 152 L C -1.814 175.073 176.870 0.029 0.000 1.114 152 L CA -2.160 52.685 54.840 0.009 0.000 0.804 152 L CB 0.986 43.056 42.059 0.019 0.000 1.146 152 L HN 0.500 nan 8.230 nan 0.000 0.451 153 P HA 0.211 nan 4.420 nan 0.000 0.286 153 P C -0.324 177.080 177.300 0.174 0.000 1.269 153 P CA -0.234 62.915 63.100 0.082 0.000 0.787 153 P CB 1.237 32.977 31.700 0.068 0.000 0.920 154 L N 1.706 122.991 121.223 0.103 0.000 3.086 154 L HA 0.255 4.595 4.340 -0.000 0.000 0.274 154 L C 1.398 178.162 176.870 -0.175 0.000 1.184 154 L CA -0.087 54.738 54.840 -0.024 0.000 1.002 154 L CB -0.207 41.824 42.059 -0.047 0.000 1.383 154 L HN 0.218 nan 8.230 nan 0.000 0.582 155 N N 0.704 119.392 118.700 -0.021 0.000 2.494 155 N HA -0.110 4.630 4.740 -0.000 0.000 0.182 155 N C 1.689 177.175 175.510 -0.039 0.000 1.076 155 N CA 0.758 53.785 53.050 -0.038 0.000 0.908 155 N CB -0.081 38.413 38.487 0.012 0.000 0.967 155 N HN 0.583 nan 8.380 nan 0.000 0.449 156 H N 0.232 119.298 119.070 -0.006 0.000 2.521 156 H HA 0.044 4.599 4.556 -0.000 0.000 0.286 156 H C 1.600 176.925 175.328 -0.005 0.000 1.034 156 H CA 0.429 56.473 56.048 -0.006 0.000 1.278 156 H CB -0.390 29.367 29.762 -0.008 0.000 1.386 156 H HN 0.190 nan 8.280 nan 0.000 0.567 157 L N 0.633 121.512 121.223 -0.574 0.000 2.558 157 L HA 0.177 4.517 4.340 -0.000 0.000 0.225 157 L C 0.917 177.696 176.870 -0.152 0.000 1.128 157 L CA 0.022 54.661 54.840 -0.335 0.000 0.868 157 L CB 0.016 41.850 42.059 -0.375 0.000 1.006 157 L HN 0.068 nan 8.230 nan 0.000 0.454 158 L N 0.000 121.152 121.223 -0.119 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.803 54.840 -0.062 0.000 0.813 158 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502