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 3izs_1_E DATA FIRST_RESID 1 DATA SEQUENCE MSAKAQNPMR DLKIEKLVLN ISVGESGDRL TRASKVLEQL SGQTPVQSKA DATA SEQUENCE RYTVRTFGIR RNEKIAVHVT VRGPKAEEIL ERGLKVKEYQ LRDRNFSATG DATA SEQUENCE NFGFGIDEHI DLGIKYDPSI GIFGMDFYVV MNRPGARVTR RKRCKGTVGN DATA SEQUENCE SHKTTKEDTV SWFKQKYD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 S N 1.540 117.247 115.700 0.012 0.000 2.560 2 S HA 0.648 5.118 4.470 -0.000 0.000 0.284 2 S C -0.406 174.204 174.600 0.016 0.000 1.327 2 S CA 0.036 58.245 58.200 0.015 0.000 1.055 2 S CB 0.346 63.555 63.200 0.016 0.000 0.868 2 S HN 0.729 nan 8.310 nan 0.000 0.506 3 A N 3.354 126.185 122.820 0.019 0.000 2.293 3 A HA 0.585 4.905 4.320 -0.000 0.000 0.312 3 A C -0.488 177.109 177.584 0.022 0.000 1.309 3 A CA -0.855 51.193 52.037 0.018 0.000 0.839 3 A CB 0.457 19.467 19.000 0.018 0.000 1.155 3 A HN 0.598 nan 8.150 nan 0.000 0.501 4 K N 1.236 121.648 120.400 0.019 0.000 2.174 4 K HA 0.830 5.149 4.320 -0.000 0.000 0.275 4 K C 0.307 176.919 176.600 0.020 0.000 1.015 4 K CA 0.977 57.276 56.287 0.019 0.000 0.933 4 K CB 1.455 33.964 32.500 0.014 0.000 1.025 4 K HN 1.277 nan 8.250 nan 0.000 0.463 5 A N 1.756 124.590 122.820 0.024 0.000 3.004 5 A HA 0.307 4.626 4.320 -0.000 0.000 0.276 5 A C -1.829 175.775 177.584 0.035 0.000 1.011 5 A CA -0.747 51.305 52.037 0.025 0.000 0.550 5 A CB 0.234 19.247 19.000 0.022 0.000 1.607 5 A HN 0.545 nan 8.150 nan 0.000 0.762 6 Q N 0.790 120.612 119.800 0.037 0.000 2.292 6 Q HA 0.597 4.937 4.340 -0.000 0.000 0.270 6 Q C -1.561 174.467 176.000 0.047 0.000 1.024 6 Q CA -0.657 55.176 55.803 0.049 0.000 0.768 6 Q CB 1.128 29.892 28.738 0.043 0.000 1.250 6 Q HN 0.923 nan 8.270 nan 0.000 0.447 7 N N 3.136 121.870 118.700 0.058 0.000 2.405 7 N HA 0.453 5.192 4.740 -0.000 0.000 0.274 7 N C -3.081 172.457 175.510 0.047 0.000 1.170 7 N CA -1.523 51.553 53.050 0.043 0.000 0.848 7 N CB 1.907 40.414 38.487 0.033 0.000 1.629 7 N HN 0.374 nan 8.380 nan 0.000 0.481 8 P HA 0.413 nan 4.420 nan 0.000 0.270 8 P C -0.596 176.698 177.300 -0.009 0.000 1.551 8 P CA -0.304 62.795 63.100 -0.002 0.000 1.049 8 P CB 0.495 32.180 31.700 -0.024 0.000 1.397 9 M N 2.195 121.797 119.600 0.003 0.000 5.862 9 M HA 0.087 4.567 4.480 -0.000 0.000 0.693 9 M C -0.457 175.857 176.300 0.023 0.000 2.462 9 M CA 0.224 55.526 55.300 0.003 0.000 0.214 9 M CB 0.069 32.674 32.600 0.008 0.000 1.401 9 M HN 0.138 nan 8.290 nan 0.000 0.735 10 R N 0.628 121.159 120.500 0.051 0.000 3.281 10 R HA -0.094 4.245 4.340 -0.000 0.000 0.271 10 R C -1.260 175.097 176.300 0.094 0.000 1.099 10 R CA 1.148 57.302 56.100 0.091 0.000 0.732 10 R CB -2.673 27.686 30.300 0.099 0.000 1.269 10 R HN 0.718 nan 8.270 nan 0.000 0.412 11 D N -1.205 119.213 120.400 0.030 0.000 2.725 11 D HA 0.411 5.051 4.640 -0.000 0.000 0.292 11 D C -1.013 175.183 176.300 -0.174 0.000 1.288 11 D CA -0.883 53.036 54.000 -0.134 0.000 0.784 11 D CB 0.620 41.269 40.800 -0.251 0.000 1.308 11 D HN -0.032 nan 8.370 nan 0.000 0.429 12 L N -0.279 120.675 121.223 -0.448 0.000 2.313 12 L HA 0.735 5.075 4.340 -0.000 0.000 0.268 12 L C -0.337 176.415 176.870 -0.197 0.000 1.010 12 L CA -0.189 54.494 54.840 -0.261 0.000 0.814 12 L CB 1.400 43.272 42.059 -0.313 0.000 1.304 12 L HN 0.749 nan 8.230 nan 0.000 0.441 13 K N 1.732 122.110 120.400 -0.037 0.000 2.507 13 K HA 0.567 4.886 4.320 -0.000 0.000 0.284 13 K C -1.550 175.102 176.600 0.087 0.000 1.038 13 K CA -0.840 55.444 56.287 -0.005 0.000 0.903 13 K CB 1.299 33.790 32.500 -0.014 0.000 1.531 13 K HN 0.424 nan 8.250 nan 0.000 0.430 14 I N 2.002 122.635 120.570 0.105 0.000 2.312 14 I HA 0.107 4.277 4.170 -0.000 0.000 0.290 14 I C 0.822 176.988 176.117 0.081 0.000 1.008 14 I CA -0.428 60.957 61.300 0.142 0.000 1.226 14 I CB 1.641 39.754 38.000 0.188 0.000 1.371 14 I HN 0.815 nan 8.210 nan 0.000 0.468 15 E N 6.491 126.728 120.200 0.063 0.000 2.028 15 E HA -0.065 4.284 4.350 -0.000 0.000 0.191 15 E C -0.092 176.531 176.600 0.038 0.000 0.988 15 E CA 1.509 57.936 56.400 0.045 0.000 0.799 15 E CB 0.321 30.047 29.700 0.043 0.000 0.755 15 E HN 0.652 nan 8.360 nan 0.000 0.447 16 K N -1.836 118.581 120.400 0.028 0.000 2.675 16 K HA 0.300 4.620 4.320 -0.000 0.000 0.280 16 K C -1.768 174.833 176.600 0.002 0.000 0.993 16 K CA -0.747 55.555 56.287 0.024 0.000 0.863 16 K CB 0.190 32.708 32.500 0.030 0.000 1.438 16 K HN 0.034 nan 8.250 nan 0.000 0.389 17 L N 2.045 123.272 121.223 0.007 0.000 2.325 17 L HA 0.535 4.875 4.340 -0.000 0.000 0.281 17 L C -1.560 175.308 176.870 -0.003 0.000 1.004 17 L CA -0.660 54.169 54.840 -0.017 0.000 0.823 17 L CB 1.912 43.969 42.059 -0.003 0.000 1.236 17 L HN 0.551 nan 8.230 nan 0.000 0.415 18 V N 6.123 126.045 119.914 0.013 0.000 2.370 18 V HA 0.361 4.481 4.120 -0.000 0.000 0.283 18 V C -0.283 175.794 176.094 -0.028 0.000 1.023 18 V CA -0.614 61.701 62.300 0.024 0.000 0.857 18 V CB 1.610 33.454 31.823 0.036 0.000 0.985 18 V HN 0.553 nan 8.190 nan 0.000 0.443 19 L N 6.301 127.473 121.223 -0.086 0.000 2.272 19 L HA 0.590 4.929 4.340 -0.000 0.000 0.289 19 L C -0.539 176.269 176.870 -0.104 0.000 1.032 19 L CA 0.235 54.945 54.840 -0.216 0.000 0.810 19 L CB 1.011 42.864 42.059 -0.343 0.000 1.205 19 L HN 0.884 nan 8.230 nan 0.000 0.422 20 N N 5.534 124.180 118.700 -0.091 0.000 2.336 20 N HA 0.343 5.083 4.740 -0.000 0.000 0.290 20 N C -1.653 173.826 175.510 -0.051 0.000 1.058 20 N CA -0.570 52.461 53.050 -0.033 0.000 0.865 20 N CB 2.543 40.999 38.487 -0.052 0.000 1.581 20 N HN 0.709 nan 8.380 nan 0.000 0.480 21 I N 2.814 123.364 120.570 -0.032 0.000 2.330 21 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 21 I C -0.652 175.449 176.117 -0.028 0.000 1.001 21 I CA -0.366 60.916 61.300 -0.030 0.000 1.193 21 I CB 1.208 39.192 38.000 -0.026 0.000 1.345 21 I HN 0.451 nan 8.210 nan 0.000 0.461 22 S N 6.421 122.098 115.700 -0.039 0.000 2.695 22 S HA 0.290 4.760 4.470 -0.000 0.000 0.275 22 S C 0.579 175.155 174.600 -0.040 0.000 1.203 22 S CA -0.680 57.496 58.200 -0.040 0.000 1.061 22 S CB 0.665 63.835 63.200 -0.051 0.000 1.152 22 S HN 0.508 nan 8.310 nan 0.000 0.495 23 V N 1.055 120.952 119.914 -0.028 0.000 4.825 23 V HA 0.797 4.917 4.120 -0.000 0.000 0.171 23 V C 1.103 177.186 176.094 -0.019 0.000 1.220 23 V CA 0.014 62.297 62.300 -0.028 0.000 1.426 23 V CB -0.552 31.258 31.823 -0.022 0.000 1.936 23 V HN 0.759 nan 8.190 nan 0.000 0.388 24 G N 1.514 110.306 108.800 -0.013 0.000 2.329 24 G HA2 0.147 4.107 3.960 -0.000 0.000 0.234 24 G HA3 0.147 4.107 3.960 -0.000 0.000 0.234 24 G C -0.551 174.339 174.900 -0.017 0.000 2.693 24 G CA -0.375 44.720 45.100 -0.007 0.000 1.036 24 G HN 0.796 nan 8.290 nan 0.000 0.602 25 E N 0.325 120.516 120.200 -0.015 0.000 3.072 25 E HA 0.154 4.503 4.350 -0.000 0.000 0.303 25 E C 1.231 177.804 176.600 -0.044 0.000 0.973 25 E CA 1.261 57.647 56.400 -0.023 0.000 1.009 25 E CB -0.005 29.686 29.700 -0.015 0.000 1.068 25 E HN 1.550 nan 8.360 nan 0.000 0.475 26 S N 0.297 115.968 115.700 -0.048 0.000 1.929 26 S HA -0.256 4.214 4.470 -0.000 0.000 0.234 26 S C 1.454 176.018 174.600 -0.061 0.000 1.022 26 S CA 2.374 60.535 58.200 -0.065 0.000 1.520 26 S CB -1.723 61.414 63.200 -0.105 0.000 1.942 26 S HN 1.049 nan 8.310 nan 0.000 0.555 27 G N 1.630 110.398 108.800 -0.054 0.000 2.505 27 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.214 27 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.214 27 G C 0.958 175.839 174.900 -0.032 0.000 1.237 27 G CA 1.621 46.695 45.100 -0.045 0.000 0.802 27 G HN 0.808 nan 8.290 nan 0.000 0.549 28 D N -0.299 120.085 120.400 -0.026 0.000 2.269 28 D HA 0.073 4.713 4.640 -0.000 0.000 0.220 28 D C 1.368 177.657 176.300 -0.018 0.000 0.962 28 D CA 0.855 54.845 54.000 -0.018 0.000 0.884 28 D CB 0.090 40.883 40.800 -0.010 0.000 1.023 28 D HN 0.438 nan 8.370 nan 0.000 0.484 29 R N -1.508 118.980 120.500 -0.020 0.000 3.000 29 R HA 0.125 4.465 4.340 -0.000 0.000 0.280 29 R C 0.095 176.384 176.300 -0.019 0.000 0.950 29 R CA -0.693 55.395 56.100 -0.019 0.000 0.822 29 R CB -0.099 30.192 30.300 -0.014 0.000 1.445 29 R HN 0.060 nan 8.270 nan 0.000 0.492 30 L N 0.469 121.683 121.223 -0.016 0.000 1.913 30 L HA 0.095 4.435 4.340 -0.000 0.000 0.217 30 L C 1.725 178.588 176.870 -0.012 0.000 1.086 30 L CA 3.254 58.085 54.840 -0.014 0.000 0.772 30 L CB -0.727 41.325 42.059 -0.012 0.000 0.887 30 L HN 0.958 nan 8.230 nan 0.000 0.432 31 T N -1.436 113.111 114.554 -0.012 0.000 3.043 31 T HA 0.086 4.436 4.350 -0.000 0.000 0.272 31 T C 1.678 176.370 174.700 -0.014 0.000 0.990 31 T CA 0.076 62.168 62.100 -0.013 0.000 0.897 31 T CB -0.162 68.698 68.868 -0.014 0.000 1.111 31 T HN 0.382 nan 8.240 nan 0.000 0.529 32 R N 0.946 121.438 120.500 -0.012 0.000 2.261 32 R HA -0.011 4.329 4.340 -0.000 0.000 0.236 32 R C 2.063 178.358 176.300 -0.009 0.000 1.141 32 R CA 1.607 57.700 56.100 -0.011 0.000 1.001 32 R CB -0.486 29.809 30.300 -0.009 0.000 0.866 32 R HN 0.295 nan 8.270 nan 0.000 0.468 33 A N 1.124 123.939 122.820 -0.009 0.000 2.131 33 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 33 A C 2.180 179.755 177.584 -0.014 0.000 1.158 33 A CA 1.583 53.615 52.037 -0.007 0.000 0.665 33 A CB -0.600 18.397 19.000 -0.006 0.000 0.795 33 A HN 0.709 nan 8.150 nan 0.000 0.460 34 S N 0.287 115.975 115.700 -0.020 0.000 2.419 34 S HA -0.237 4.233 4.470 -0.000 0.000 0.235 34 S C 1.731 176.315 174.600 -0.026 0.000 1.019 34 S CA 1.538 59.721 58.200 -0.030 0.000 0.982 34 S CB -0.367 62.814 63.200 -0.033 0.000 0.789 34 S HN 0.691 nan 8.310 nan 0.000 0.490 35 K N 0.640 121.030 120.400 -0.016 0.000 2.057 35 K HA 0.061 4.380 4.320 -0.000 0.000 0.206 35 K C 2.151 178.747 176.600 -0.006 0.000 1.050 35 K CA 1.203 57.484 56.287 -0.009 0.000 0.935 35 K CB -0.544 31.954 32.500 -0.003 0.000 0.715 35 K HN 0.232 nan 8.250 nan 0.000 0.439 36 V N 1.929 121.840 119.914 -0.004 0.000 2.358 36 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 36 V C 2.074 178.161 176.094 -0.012 0.000 1.047 36 V CA 1.535 63.836 62.300 0.003 0.000 1.035 36 V CB -0.254 31.575 31.823 0.010 0.000 0.658 36 V HN 0.274 nan 8.190 nan 0.000 0.452 37 L N -0.758 120.447 121.223 -0.031 0.000 2.093 37 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 37 L C 2.451 179.291 176.870 -0.051 0.000 1.085 37 L CA 1.609 56.414 54.840 -0.058 0.000 0.755 37 L CB -0.674 41.341 42.059 -0.073 0.000 0.904 37 L HN 0.375 nan 8.230 nan 0.000 0.435 38 E N 0.012 120.190 120.200 -0.037 0.000 2.077 38 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 38 E C 2.296 178.885 176.600 -0.018 0.000 0.989 38 E CA 1.231 57.612 56.400 -0.031 0.000 0.800 38 E CB 0.002 29.688 29.700 -0.024 0.000 0.746 38 E HN 0.531 nan 8.360 nan 0.000 0.452 39 Q N 0.069 119.865 119.800 -0.007 0.000 2.079 39 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 39 Q C 2.241 178.246 176.000 0.008 0.000 0.974 39 Q CA 0.819 56.626 55.803 0.005 0.000 0.840 39 Q CB -0.066 28.683 28.738 0.017 0.000 0.898 39 Q HN 0.172 nan 8.270 nan 0.000 0.430 40 L N 0.661 121.886 121.223 0.003 0.000 2.005 40 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 40 L C 2.332 179.200 176.870 -0.004 0.000 1.072 40 L CA 2.337 57.182 54.840 0.009 0.000 0.744 40 L CB -0.747 41.300 42.059 -0.019 0.000 0.895 40 L HN 0.224 nan 8.230 nan 0.000 0.433 41 S N -1.408 114.272 115.700 -0.034 0.000 2.377 41 S HA 0.174 4.644 4.470 -0.000 0.000 0.223 41 S C 1.753 176.346 174.600 -0.012 0.000 1.030 41 S CA 0.707 58.889 58.200 -0.030 0.000 0.970 41 S CB -0.458 62.709 63.200 -0.055 0.000 0.830 41 S HN 0.809 nan 8.310 nan 0.000 0.473 42 G N 1.078 109.870 108.800 -0.013 0.000 2.194 42 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.236 42 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.236 42 G C -0.118 174.773 174.900 -0.015 0.000 0.987 42 G CA 0.153 45.248 45.100 -0.008 0.000 0.635 42 G HN 0.965 nan 8.290 nan 0.000 0.520 43 Q N -0.054 119.730 119.800 -0.026 0.000 2.496 43 Q HA 0.724 5.064 4.340 -0.000 0.000 0.286 43 Q C -0.475 175.498 176.000 -0.045 0.000 1.103 43 Q CA -0.476 55.308 55.803 -0.032 0.000 0.813 43 Q CB 0.984 29.703 28.738 -0.032 0.000 1.444 43 Q HN 0.118 nan 8.270 nan 0.000 0.443 44 T N 3.264 117.789 114.554 -0.048 0.000 2.902 44 T HA 0.227 4.577 4.350 -0.000 0.000 0.301 44 T C -2.030 172.615 174.700 -0.092 0.000 1.012 44 T CA -0.584 61.480 62.100 -0.059 0.000 1.151 44 T CB 0.051 68.890 68.868 -0.049 0.000 0.946 44 T HN 0.459 nan 8.240 nan 0.000 0.542 45 P HA 0.488 nan 4.420 nan 0.000 0.278 45 P C -0.757 176.438 177.300 -0.175 0.000 1.266 45 P CA -0.640 62.359 63.100 -0.168 0.000 0.807 45 P CB 0.891 32.510 31.700 -0.135 0.000 1.094 46 V N -2.284 117.464 119.914 -0.277 0.000 2.960 46 V HA 0.510 4.630 4.120 -0.000 0.000 0.315 46 V C -0.084 175.932 176.094 -0.130 0.000 1.087 46 V CA -1.108 61.079 62.300 -0.188 0.000 0.982 46 V CB 1.126 32.846 31.823 -0.171 0.000 1.039 46 V HN 0.429 nan 8.190 nan 0.000 0.437 47 Q N 1.104 120.879 119.800 -0.041 0.000 2.340 47 Q HA 0.539 4.879 4.340 -0.000 0.000 0.249 47 Q C -0.298 175.735 176.000 0.055 0.000 0.957 47 Q CA -0.026 55.778 55.803 0.002 0.000 0.882 47 Q CB 1.338 30.075 28.738 -0.001 0.000 1.235 47 Q HN 0.901 nan 8.270 nan 0.000 0.439 48 S N 1.473 117.208 115.700 0.059 0.000 2.454 48 S HA 0.397 4.867 4.470 -0.000 0.000 0.306 48 S C -0.801 173.822 174.600 0.039 0.000 1.100 48 S CA -0.778 57.465 58.200 0.072 0.000 1.087 48 S CB 1.242 64.485 63.200 0.072 0.000 1.019 48 S HN 0.372 nan 8.310 nan 0.000 0.480 49 K N 1.514 121.936 120.400 0.036 0.000 2.203 49 K HA 0.771 5.091 4.320 -0.000 0.000 0.251 49 K C -0.720 175.898 176.600 0.030 0.000 0.944 49 K CA -0.654 55.650 56.287 0.027 0.000 0.829 49 K CB 1.285 33.800 32.500 0.025 0.000 1.125 49 K HN 0.697 nan 8.250 nan 0.000 0.430 50 A N 2.648 125.485 122.820 0.029 0.000 2.330 50 A HA 0.563 4.883 4.320 -0.000 0.000 0.329 50 A C -0.005 177.598 177.584 0.031 0.000 1.135 50 A CA -0.617 51.444 52.037 0.040 0.000 0.817 50 A CB 1.269 20.291 19.000 0.036 0.000 1.269 50 A HN 0.848 nan 8.150 nan 0.000 0.469 51 R N -0.395 120.140 120.500 0.058 0.000 2.493 51 R HA 0.077 4.417 4.340 -0.000 0.000 0.177 51 R C 0.947 177.222 176.300 -0.042 0.000 0.861 51 R CA 0.781 56.875 56.100 -0.010 0.000 1.083 51 R CB -1.128 29.232 30.300 0.099 0.000 1.328 51 R HN 0.813 nan 8.270 nan 0.000 0.615 52 Y N 2.333 122.622 120.300 -0.018 0.000 2.424 52 Y HA -0.338 4.212 4.550 -0.000 0.000 0.212 52 Y C 1.706 177.593 175.900 -0.020 0.000 1.281 52 Y CA 1.486 59.574 58.100 -0.020 0.000 1.924 52 Y CB -1.431 37.016 38.460 -0.022 0.000 0.997 52 Y HN 0.172 nan 8.280 nan 0.000 0.748 53 T N 0.189 114.818 114.554 0.125 0.000 3.816 53 T HA -0.268 4.082 4.350 -0.000 0.000 0.228 53 T C 0.806 175.513 174.700 0.012 0.000 1.109 53 T CA 0.893 63.018 62.100 0.041 0.000 1.349 53 T CB -1.241 67.653 68.868 0.044 0.000 0.612 53 T HN 0.507 nan 8.240 nan 0.000 0.658 54 V N 0.230 120.156 119.914 0.021 0.000 2.747 54 V HA 0.022 4.142 4.120 -0.000 0.000 0.214 54 V C 1.130 177.219 176.094 -0.008 0.000 1.266 54 V CA 0.648 62.956 62.300 0.013 0.000 1.369 54 V CB -1.956 29.878 31.823 0.018 0.000 1.269 54 V HN 0.623 nan 8.190 nan 0.000 0.504 55 R N 0.713 121.206 120.500 -0.011 0.000 3.815 55 R HA -0.260 4.080 4.340 -0.000 0.000 0.470 55 R C 0.898 177.185 176.300 -0.021 0.000 0.241 55 R CA 2.344 58.435 56.100 -0.015 0.000 1.481 55 R CB -1.876 28.418 30.300 -0.010 0.000 0.988 55 R HN 1.805 nan 8.270 nan 0.000 0.570 56 T N -4.342 110.203 114.554 -0.015 0.000 1.218 56 T HA -0.215 4.135 4.350 -0.000 0.000 0.700 56 T C -0.464 174.241 174.700 0.008 0.000 1.001 56 T CA 0.418 62.533 62.100 0.026 0.000 3.707 56 T CB -1.125 67.778 68.868 0.058 0.000 2.358 56 T HN 0.419 nan 8.240 nan 0.000 0.373 57 F N 1.196 121.143 119.950 -0.005 0.000 2.410 57 F HA 0.492 5.019 4.527 -0.000 0.000 0.334 57 F C 1.737 177.534 175.800 -0.005 0.000 1.134 57 F CA 1.533 59.529 58.000 -0.005 0.000 1.227 57 F CB 1.252 40.248 39.000 -0.006 0.000 1.194 57 F HN 1.046 nan 8.300 nan 0.000 0.571 58 G N 2.994 111.874 108.800 0.134 0.000 2.318 58 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.172 58 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.172 58 G C 1.180 176.085 174.900 0.009 0.000 1.002 58 G CA 0.001 45.153 45.100 0.087 0.000 0.697 58 G HN 0.935 nan 8.290 nan 0.000 0.483 59 I N -0.352 120.179 120.570 -0.065 0.000 2.545 59 I HA -0.223 3.946 4.170 -0.000 0.000 0.266 59 I C 1.279 177.365 176.117 -0.051 0.000 1.139 59 I CA 1.686 62.938 61.300 -0.081 0.000 1.434 59 I CB -0.222 37.684 38.000 -0.157 0.000 1.115 59 I HN 0.138 nan 8.210 nan 0.000 0.459 60 R N 2.288 122.777 120.500 -0.019 0.000 4.113 60 R HA 0.142 4.482 4.340 -0.000 0.000 0.179 60 R C 0.882 177.177 176.300 -0.009 0.000 1.781 60 R CA 0.008 56.104 56.100 -0.006 0.000 1.402 60 R CB -0.561 29.750 30.300 0.018 0.000 1.375 60 R HN 0.458 nan 8.270 nan 0.000 0.786 61 R N 0.386 120.868 120.500 -0.030 0.000 2.425 61 R HA -0.069 4.271 4.340 -0.000 0.000 0.206 61 R C -0.254 176.037 176.300 -0.016 0.000 1.117 61 R CA 0.512 56.598 56.100 -0.023 0.000 1.098 61 R CB -0.410 29.861 30.300 -0.049 0.000 0.843 61 R HN 0.382 nan 8.270 nan 0.000 0.480 62 N N 2.293 120.987 118.700 -0.010 0.000 2.444 62 N HA 0.100 4.840 4.740 -0.000 0.000 0.262 62 N C -0.459 175.055 175.510 0.006 0.000 0.974 62 N CA -0.148 52.900 53.050 -0.003 0.000 0.933 62 N CB 1.330 39.813 38.487 -0.006 0.000 1.137 62 N HN 0.309 nan 8.380 nan 0.000 0.498 63 E N 0.612 120.819 120.200 0.011 0.000 2.401 63 E HA 0.099 4.449 4.350 -0.000 0.000 0.276 63 E C -1.647 174.962 176.600 0.015 0.000 1.184 63 E CA -1.017 55.392 56.400 0.015 0.000 0.902 63 E CB 0.677 30.391 29.700 0.022 0.000 1.356 63 E HN 0.145 nan 8.360 nan 0.000 0.420 64 K N 2.020 122.428 120.400 0.013 0.000 2.264 64 K HA 0.386 4.706 4.320 -0.000 0.000 0.277 64 K C 0.268 176.875 176.600 0.012 0.000 1.067 64 K CA -0.480 55.814 56.287 0.012 0.000 0.900 64 K CB 0.978 33.481 32.500 0.005 0.000 1.124 64 K HN 0.635 nan 8.250 nan 0.000 0.469 65 I N 0.420 120.999 120.570 0.015 0.000 2.867 65 I HA 0.033 4.203 4.170 -0.000 0.000 0.265 65 I C 0.950 177.071 176.117 0.006 0.000 1.162 65 I CA 0.266 61.574 61.300 0.013 0.000 1.471 65 I CB 0.239 38.250 38.000 0.019 0.000 1.123 65 I HN 0.743 nan 8.210 nan 0.000 0.440 66 A N 0.458 123.283 122.820 0.009 0.000 2.533 66 A HA 0.779 5.099 4.320 -0.000 0.000 0.293 66 A C -1.179 176.415 177.584 0.017 0.000 1.228 66 A CA -0.393 51.649 52.037 0.008 0.000 0.689 66 A CB 1.748 20.751 19.000 0.004 0.000 1.303 66 A HN -0.120 nan 8.150 nan 0.000 0.444 67 V N -0.448 119.477 119.914 0.020 0.000 3.087 67 V HA 0.825 4.945 4.120 -0.000 0.000 0.306 67 V C -0.774 175.347 176.094 0.046 0.000 1.187 67 V CA -0.405 61.901 62.300 0.011 0.000 0.999 67 V CB 1.473 33.282 31.823 -0.023 0.000 1.049 67 V HN 1.800 nan 8.190 nan 0.000 0.431 68 H N 0.035 119.074 119.070 -0.052 0.000 3.042 68 H HA 0.895 5.451 4.556 -0.000 0.000 0.346 68 H C -2.198 173.094 175.328 -0.060 0.000 1.294 68 H CA -1.009 55.000 56.048 -0.064 0.000 1.141 68 H CB 2.083 31.809 29.762 -0.060 0.000 1.872 68 H HN 0.536 nan 8.280 nan 0.000 0.541 69 V N 2.124 121.989 119.914 -0.082 0.000 2.638 69 V HA 0.497 4.617 4.120 -0.000 0.000 0.306 69 V C -0.371 175.762 176.094 0.065 0.000 1.052 69 V CA -0.336 61.894 62.300 -0.116 0.000 0.885 69 V CB 1.876 33.642 31.823 -0.095 0.000 0.999 69 V HN 1.082 nan 8.190 nan 0.000 0.424 70 T N 1.528 116.115 114.554 0.054 0.000 2.758 70 T HA 0.747 5.097 4.350 -0.000 0.000 0.285 70 T C -0.453 174.261 174.700 0.023 0.000 0.981 70 T CA -0.686 61.465 62.100 0.084 0.000 0.965 70 T CB 1.298 70.237 68.868 0.118 0.000 0.927 70 T HN 0.808 nan 8.240 nan 0.000 0.448 71 V N 1.120 121.045 119.914 0.018 0.000 2.628 71 V HA 0.835 4.955 4.120 -0.000 0.000 0.306 71 V C -0.326 175.782 176.094 0.024 0.000 1.045 71 V CA -1.236 61.072 62.300 0.013 0.000 0.905 71 V CB 1.690 33.518 31.823 0.008 0.000 0.997 71 V HN 0.989 nan 8.190 nan 0.000 0.436 72 R N 1.470 121.985 120.500 0.025 0.000 2.771 72 R HA 0.751 5.091 4.340 -0.000 0.000 0.274 72 R C 0.431 176.749 176.300 0.030 0.000 0.987 72 R CA 0.239 56.357 56.100 0.030 0.000 0.908 72 R CB 2.086 32.402 30.300 0.026 0.000 1.213 72 R HN 1.726 nan 8.270 nan 0.000 0.468 73 G N 2.360 111.181 108.800 0.035 0.000 2.539 73 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.256 73 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.256 73 G C -1.714 173.208 174.900 0.036 0.000 1.233 73 G CA -0.167 44.953 45.100 0.032 0.000 0.936 73 G HN 0.489 nan 8.290 nan 0.000 0.571 74 P HA -0.086 nan 4.420 nan 0.000 0.218 74 P C 1.556 178.875 177.300 0.032 0.000 1.148 74 P CA 2.089 65.207 63.100 0.030 0.000 0.822 74 P CB -0.168 31.544 31.700 0.021 0.000 0.784 75 K N 0.077 120.493 120.400 0.027 0.000 2.063 75 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 75 K C 2.350 178.972 176.600 0.036 0.000 1.048 75 K CA 1.595 57.897 56.287 0.025 0.000 0.928 75 K CB -0.713 31.797 32.500 0.016 0.000 0.713 75 K HN 0.062 nan 8.250 nan 0.000 0.442 76 A N 1.885 124.732 122.820 0.046 0.000 1.902 76 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 76 A C 1.980 179.620 177.584 0.093 0.000 1.181 76 A CA 1.479 53.554 52.037 0.064 0.000 0.623 76 A CB -0.376 18.665 19.000 0.067 0.000 0.818 76 A HN 0.302 nan 8.150 nan 0.000 0.443 77 E N -0.689 119.564 120.200 0.088 0.000 2.051 77 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 77 E C 2.085 178.732 176.600 0.078 0.000 0.991 77 E CA 1.217 57.677 56.400 0.100 0.000 0.799 77 E CB -0.166 29.578 29.700 0.074 0.000 0.748 77 E HN 0.812 nan 8.360 nan 0.000 0.449 78 E N 0.714 120.944 120.200 0.050 0.000 2.110 78 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 78 E C 2.103 178.732 176.600 0.049 0.000 0.988 78 E CA 0.828 57.245 56.400 0.029 0.000 0.804 78 E CB -0.006 29.705 29.700 0.019 0.000 0.745 78 E HN 0.137 nan 8.360 nan 0.000 0.458 79 I N 0.746 121.364 120.570 0.080 0.000 2.315 79 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 79 I C 1.916 178.147 176.117 0.191 0.000 1.117 79 I CA 0.853 62.229 61.300 0.127 0.000 1.404 79 I CB -0.188 37.875 38.000 0.106 0.000 1.071 79 I HN 0.218 nan 8.210 nan 0.000 0.419 80 L N 0.441 121.780 121.223 0.192 0.000 2.083 80 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 80 L C 2.456 179.440 176.870 0.190 0.000 1.083 80 L CA 1.766 56.761 54.840 0.259 0.000 0.752 80 L CB -1.383 40.889 42.059 0.354 0.000 0.899 80 L HN 0.406 nan 8.230 nan 0.000 0.433 81 E N -0.673 119.569 120.200 0.071 0.000 2.051 81 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 81 E C 2.287 178.841 176.600 -0.077 0.000 0.991 81 E CA 1.041 57.390 56.400 -0.085 0.000 0.799 81 E CB -0.000 29.558 29.700 -0.236 0.000 0.748 81 E HN 0.452 nan 8.360 nan 0.000 0.449 82 R N -0.015 120.480 120.500 -0.008 0.000 2.073 82 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 82 R C 2.498 178.830 176.300 0.053 0.000 1.120 82 R CA 1.043 57.150 56.100 0.011 0.000 0.967 82 R CB -0.370 29.954 30.300 0.040 0.000 0.862 82 R HN 0.171 nan 8.270 nan 0.000 0.436 83 G N 1.132 110.018 108.800 0.143 0.000 2.418 83 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 83 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 83 G C 1.431 176.387 174.900 0.094 0.000 1.158 83 G CA 0.408 45.612 45.100 0.174 0.000 0.771 83 G HN 0.107 nan 8.290 nan 0.000 0.545 84 L N -0.007 121.272 121.223 0.093 0.000 2.083 84 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 84 L C 2.770 179.563 176.870 -0.129 0.000 1.083 84 L CA 1.470 56.285 54.840 -0.041 0.000 0.752 84 L CB -0.272 41.807 42.059 0.034 0.000 0.899 84 L HN 0.202 nan 8.230 nan 0.000 0.433 85 K N 0.293 120.643 120.400 -0.084 0.000 2.025 85 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 85 K C 0.621 177.171 176.600 -0.084 0.000 1.049 85 K CA 0.669 56.904 56.287 -0.087 0.000 0.933 85 K CB -0.235 32.221 32.500 -0.073 0.000 0.714 85 K HN -0.001 nan 8.250 nan 0.000 0.438 86 V N 2.778 122.644 119.914 -0.079 0.000 2.881 86 V HA 0.092 4.212 4.120 -0.000 0.000 0.303 86 V C -0.569 175.424 176.094 -0.168 0.000 1.070 86 V CA -0.099 62.147 62.300 -0.090 0.000 1.074 86 V CB 0.595 32.384 31.823 -0.058 0.000 1.012 86 V HN 0.664 nan 8.190 nan 0.000 0.482 87 K N 2.113 122.418 120.400 -0.158 0.000 6.703 87 K HA -0.140 4.180 4.320 -0.000 0.000 0.800 87 K C 0.039 176.584 176.600 -0.092 0.000 2.378 87 K CA 0.553 56.719 56.287 -0.202 0.000 1.724 87 K CB -0.366 31.858 32.500 -0.460 0.000 2.267 87 K HN 0.681 nan 8.250 nan 0.000 0.261 88 E N 1.977 122.163 120.200 -0.022 0.000 1.999 88 E HA 0.097 4.447 4.350 -0.000 0.000 0.198 88 E C 0.157 176.877 176.600 0.201 0.000 0.960 88 E CA 1.181 57.605 56.400 0.039 0.000 0.870 88 E CB -0.215 29.494 29.700 0.014 0.000 0.827 88 E HN 0.643 nan 8.360 nan 0.000 0.511 89 Y N -1.283 118.972 120.300 -0.074 0.000 2.911 89 Y HA -0.058 4.492 4.550 -0.000 0.000 0.409 89 Y C -1.339 174.535 175.900 -0.044 0.000 1.111 89 Y CA -0.654 57.408 58.100 -0.064 0.000 1.642 89 Y CB 0.139 38.574 38.460 -0.042 0.000 1.584 89 Y HN -0.018 nan 8.280 nan 0.000 0.585 90 Q N 4.100 123.811 119.800 -0.148 0.000 2.400 90 Q HA 0.477 4.817 4.340 -0.000 0.000 0.255 90 Q C -0.492 175.155 176.000 -0.588 0.000 1.008 90 Q CA -0.539 55.026 55.803 -0.397 0.000 0.841 90 Q CB 1.616 30.243 28.738 -0.185 0.000 1.220 90 Q HN 0.555 nan 8.270 nan 0.000 0.474 91 L N 2.483 123.064 121.223 -1.070 0.000 2.472 91 L HA 0.298 4.638 4.340 -0.000 0.000 0.260 91 L C 1.148 177.826 176.870 -0.320 0.000 1.209 91 L CA -0.211 54.316 54.840 -0.523 0.000 0.817 91 L CB 0.361 42.188 42.059 -0.387 0.000 1.106 91 L HN 0.482 nan 8.230 nan 0.000 0.479 92 R N -0.263 120.158 120.500 -0.132 0.000 2.641 92 R HA 0.075 4.415 4.340 -0.000 0.000 0.269 92 R C 0.290 176.647 176.300 0.095 0.000 1.074 92 R CA -0.253 55.823 56.100 -0.040 0.000 1.133 92 R CB 0.316 30.610 30.300 -0.010 0.000 1.029 92 R HN 0.708 nan 8.270 nan 0.000 0.488 93 D N 0.722 121.154 120.400 0.054 0.000 2.183 93 D HA -0.172 4.468 4.640 -0.000 0.000 0.203 93 D C 1.849 178.269 176.300 0.200 0.000 0.969 93 D CA 0.407 54.446 54.000 0.065 0.000 0.842 93 D CB -0.066 40.677 40.800 -0.095 0.000 0.957 93 D HN 0.596 nan 8.370 nan 0.000 0.484 94 R N 0.518 121.095 120.500 0.128 0.000 2.105 94 R HA -0.148 4.191 4.340 -0.000 0.000 0.239 94 R C 1.202 177.591 176.300 0.149 0.000 1.135 94 R CA 1.295 57.465 56.100 0.116 0.000 0.967 94 R CB -0.262 30.080 30.300 0.070 0.000 0.861 94 R HN 0.148 nan 8.270 nan 0.000 0.442 95 N N -0.092 118.704 118.700 0.160 0.000 2.205 95 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 95 N C -0.014 175.554 175.510 0.096 0.000 1.015 95 N CA 0.864 53.983 53.050 0.115 0.000 0.862 95 N CB -0.261 38.264 38.487 0.063 0.000 0.986 95 N HN 0.025 nan 8.380 nan 0.000 0.429 96 F N 0.360 120.363 119.950 0.088 0.000 2.459 96 F HA 0.155 4.682 4.527 -0.000 0.000 0.346 96 F C 1.424 177.276 175.800 0.087 0.000 1.128 96 F CA -0.377 57.683 58.000 0.101 0.000 1.268 96 F CB 0.466 39.489 39.000 0.039 0.000 1.161 96 F HN -0.247 nan 8.300 nan 0.000 0.583 97 S N 0.976 116.822 115.700 0.243 0.000 2.681 97 S HA 0.594 5.064 4.470 -0.000 0.000 0.270 97 S C 1.151 175.850 174.600 0.165 0.000 1.209 97 S CA -0.126 58.181 58.200 0.177 0.000 0.988 97 S CB 1.122 64.419 63.200 0.161 0.000 1.006 97 S HN 0.732 nan 8.310 nan 0.000 0.558 98 A N 1.094 123.985 122.820 0.118 0.000 1.930 98 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 98 A C 2.060 179.703 177.584 0.097 0.000 1.175 98 A CA 2.179 54.270 52.037 0.091 0.000 0.627 98 A CB -1.519 17.520 19.000 0.065 0.000 0.815 98 A HN 0.839 nan 8.150 nan 0.000 0.443 99 T N -0.992 113.627 114.554 0.109 0.000 2.915 99 T HA 0.252 4.601 4.350 -0.000 0.000 0.269 99 T C 1.428 176.204 174.700 0.126 0.000 1.071 99 T CA 1.540 63.703 62.100 0.105 0.000 1.132 99 T CB -0.248 68.686 68.868 0.111 0.000 0.878 99 T HN 1.527 nan 8.240 nan 0.000 0.479 100 G N 1.428 110.330 108.800 0.170 0.000 2.135 100 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.183 100 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.183 100 G C -0.218 174.827 174.900 0.243 0.000 1.004 100 G CA -0.230 45.002 45.100 0.220 0.000 0.677 100 G HN 0.576 nan 8.290 nan 0.000 0.512 101 N N -0.275 118.534 118.700 0.182 0.000 2.384 101 N HA 0.846 5.585 4.740 -0.000 0.000 0.301 101 N C -0.410 175.089 175.510 -0.017 0.000 1.133 101 N CA -0.761 52.293 53.050 0.006 0.000 0.853 101 N CB 1.075 39.540 38.487 -0.037 0.000 1.241 101 N HN 0.502 nan 8.380 nan 0.000 0.502 102 F N -0.442 119.170 119.950 -0.562 0.000 2.613 102 F HA 0.876 5.403 4.527 -0.000 0.000 0.310 102 F C -0.437 174.979 175.800 -0.640 0.000 1.085 102 F CA -1.058 56.521 58.000 -0.702 0.000 0.945 102 F CB 1.156 39.383 39.000 -1.289 0.000 1.298 102 F HN 0.417 nan 8.300 nan 0.000 0.455 103 G N 1.273 109.884 108.800 -0.315 0.000 2.696 103 G HA2 0.713 4.673 3.960 -0.000 0.000 0.295 103 G HA3 0.713 4.673 3.960 -0.000 0.000 0.295 103 G C -2.201 172.783 174.900 0.140 0.000 1.398 103 G CA -0.860 44.114 45.100 -0.211 0.000 0.920 103 G HN 1.091 nan 8.290 nan 0.000 0.492 104 F N -0.637 119.342 119.950 0.049 0.000 2.664 104 F HA 0.933 5.460 4.527 -0.000 0.000 0.317 104 F C 0.053 175.952 175.800 0.165 0.000 1.108 104 F CA -1.422 56.622 58.000 0.074 0.000 0.957 104 F CB 1.592 40.595 39.000 0.004 0.000 1.365 104 F HN 0.810 nan 8.300 nan 0.000 0.475 105 G N 0.742 109.729 108.800 0.312 0.000 2.563 105 G HA2 0.805 4.765 3.960 -0.000 0.000 0.302 105 G HA3 0.805 4.765 3.960 -0.000 0.000 0.302 105 G C -1.990 173.055 174.900 0.242 0.000 1.301 105 G CA -1.216 44.105 45.100 0.369 0.000 0.965 105 G HN 1.126 nan 8.290 nan 0.000 0.480 106 I N -0.498 120.180 120.570 0.181 0.000 2.604 106 I HA 0.136 4.306 4.170 -0.000 0.000 0.306 106 I C -1.439 174.769 176.117 0.152 0.000 1.912 106 I CA -0.858 60.383 61.300 -0.099 0.000 0.927 106 I CB 1.815 39.827 38.000 0.020 0.000 1.473 106 I HN 0.606 nan 8.210 nan 0.000 0.634 107 D N 3.944 124.390 120.400 0.077 0.000 2.400 107 D HA 0.035 4.675 4.640 -0.000 0.000 0.238 107 D C 0.771 177.210 176.300 0.233 0.000 1.157 107 D CA -0.064 54.058 54.000 0.202 0.000 0.889 107 D CB 0.664 41.574 40.800 0.184 0.000 1.199 107 D HN 0.455 nan 8.370 nan 0.000 0.436 108 E N 0.998 121.319 120.200 0.201 0.000 2.153 108 E HA -0.285 4.064 4.350 -0.000 0.000 0.194 108 E C 1.513 178.232 176.600 0.198 0.000 0.988 108 E CA 1.069 57.571 56.400 0.171 0.000 0.811 108 E CB -0.041 29.720 29.700 0.102 0.000 0.746 108 E HN 0.671 nan 8.360 nan 0.000 0.466 109 H N 0.472 119.581 119.070 0.064 0.000 2.390 109 H HA -0.157 4.399 4.556 -0.000 0.000 0.298 109 H C 0.940 176.288 175.328 0.034 0.000 1.106 109 H CA 0.906 56.974 56.048 0.033 0.000 1.297 109 H CB -0.105 29.670 29.762 0.023 0.000 1.375 109 H HN 0.132 nan 8.280 nan 0.000 0.509 110 I N 0.992 121.583 120.570 0.036 0.000 2.618 110 I HA 0.218 4.388 4.170 -0.000 0.000 0.284 110 I C -0.931 175.213 176.117 0.045 0.000 1.146 110 I CA -0.138 61.136 61.300 -0.044 0.000 1.425 110 I CB 0.709 38.691 38.000 -0.029 0.000 1.383 110 I HN 0.266 nan 8.210 nan 0.000 0.562 111 D N 2.735 123.138 120.400 0.005 0.000 9.593 111 D HA 0.019 4.659 4.640 -0.000 0.000 0.315 111 D C -1.423 174.879 176.300 0.003 0.000 2.772 111 D CA -0.577 53.447 54.000 0.040 0.000 2.542 111 D CB -0.163 40.698 40.800 0.102 0.000 1.603 111 D HN 0.848 nan 8.370 nan 0.000 0.884 112 L N 1.154 122.380 121.223 0.005 0.000 2.418 112 L HA 0.601 4.941 4.340 -0.000 0.000 0.274 112 L C 0.546 177.425 176.870 0.016 0.000 1.135 112 L CA 1.299 56.138 54.840 -0.002 0.000 0.870 112 L CB 0.045 42.102 42.059 -0.004 0.000 1.154 112 L HN 0.581 nan 8.230 nan 0.000 0.462 113 G N 4.727 113.538 108.800 0.018 0.000 2.616 113 G HA2 0.275 4.235 3.960 -0.000 0.000 0.294 113 G HA3 0.275 4.235 3.960 -0.000 0.000 0.294 113 G C -1.720 173.196 174.900 0.027 0.000 1.489 113 G CA -0.816 44.304 45.100 0.034 0.000 0.836 113 G HN 0.729 nan 8.290 nan 0.000 0.527 114 I N 0.711 121.296 120.570 0.025 0.000 2.496 114 I HA 0.355 4.525 4.170 -0.000 0.000 0.285 114 I C 1.331 177.433 176.117 -0.025 0.000 1.080 114 I CA -0.532 60.769 61.300 0.001 0.000 1.404 114 I CB 1.149 39.178 38.000 0.048 0.000 1.403 114 I HN 0.646 nan 8.210 nan 0.000 0.539 115 K N 4.813 125.126 120.400 -0.145 0.000 2.228 115 K HA -0.085 4.234 4.320 -0.000 0.000 0.202 115 K C 1.255 177.777 176.600 -0.130 0.000 1.051 115 K CA 1.420 57.603 56.287 -0.174 0.000 0.960 115 K CB -0.017 32.277 32.500 -0.343 0.000 0.743 115 K HN 0.688 nan 8.250 nan 0.000 0.458 116 Y N 0.216 120.519 120.300 0.006 0.000 2.181 116 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 116 Y C 2.002 177.900 175.900 -0.003 0.000 1.146 116 Y CA 1.169 59.267 58.100 -0.002 0.000 1.164 116 Y CB -0.169 38.294 38.460 0.005 0.000 0.982 116 Y HN 0.148 nan 8.280 nan 0.000 0.515 117 D N -0.263 120.226 120.400 0.149 0.000 2.117 117 D HA -0.061 4.579 4.640 -0.000 0.000 0.198 117 D C -1.871 174.460 176.300 0.052 0.000 0.982 117 D CA 0.337 54.387 54.000 0.084 0.000 0.828 117 D CB -0.984 39.855 40.800 0.064 0.000 0.967 117 D HN 0.122 nan 8.370 nan 0.000 0.464 118 P HA 0.037 nan 4.420 nan 0.000 0.271 118 P C 0.213 177.524 177.300 0.019 0.000 1.233 118 P CA 0.228 63.341 63.100 0.021 0.000 0.764 118 P CB 1.549 33.257 31.700 0.013 0.000 0.825 119 S N 3.311 119.019 115.700 0.014 0.000 2.414 119 S HA 0.017 4.487 4.470 -0.000 0.000 0.227 119 S C 0.833 175.436 174.600 0.005 0.000 1.022 119 S CA 0.528 58.736 58.200 0.013 0.000 0.958 119 S CB -0.332 62.872 63.200 0.008 0.000 0.797 119 S HN 0.455 nan 8.310 nan 0.000 0.493 120 I N -0.373 120.197 120.570 0.001 0.000 3.174 120 I HA 0.785 4.954 4.170 -0.000 0.000 0.313 120 I C -0.029 176.087 176.117 -0.001 0.000 1.155 120 I CA -0.340 60.959 61.300 -0.003 0.000 0.977 120 I CB 1.488 39.487 38.000 -0.003 0.000 1.248 120 I HN 0.275 nan 8.210 nan 0.000 0.453 121 G N 2.732 111.534 108.800 0.003 0.000 2.634 121 G HA2 0.727 4.687 3.960 -0.000 0.000 0.309 121 G HA3 0.727 4.687 3.960 -0.000 0.000 0.309 121 G C -2.074 172.849 174.900 0.037 0.000 1.299 121 G CA -0.319 44.794 45.100 0.021 0.000 0.798 121 G HN 1.014 nan 8.290 nan 0.000 0.490 122 I N -1.044 119.573 120.570 0.077 0.000 2.667 122 I HA 0.437 4.607 4.170 -0.000 0.000 0.291 122 I C -2.430 173.803 176.117 0.194 0.000 1.722 122 I CA -0.865 60.493 61.300 0.098 0.000 1.075 122 I CB 1.283 39.313 38.000 0.050 0.000 1.591 122 I HN 0.686 nan 8.210 nan 0.000 0.471 123 F N 7.753 127.732 119.950 0.049 0.000 2.443 123 F HA 0.971 5.498 4.527 -0.000 0.000 0.335 123 F C 0.273 176.099 175.800 0.043 0.000 1.104 123 F CA 0.178 58.218 58.000 0.066 0.000 1.013 123 F CB 1.300 40.345 39.000 0.076 0.000 1.136 123 F HN 0.702 nan 8.300 nan 0.000 0.470 124 G N 5.410 114.098 108.800 -0.187 0.000 2.795 124 G HA2 0.491 4.451 3.960 -0.000 0.000 0.127 124 G HA3 0.491 4.451 3.960 -0.000 0.000 0.127 124 G C -1.510 173.414 174.900 0.040 0.000 1.203 124 G CA -0.298 44.875 45.100 0.123 0.000 1.145 124 G HN 0.804 nan 8.290 nan 0.000 0.580 125 M N 1.920 121.599 119.600 0.131 0.000 2.265 125 M HA 0.357 4.837 4.480 -0.000 0.000 0.251 125 M C -1.790 174.557 176.300 0.078 0.000 1.005 125 M CA -0.988 54.334 55.300 0.035 0.000 0.998 125 M CB 0.744 33.319 32.600 -0.042 0.000 2.070 125 M HN 0.563 nan 8.290 nan 0.000 0.476 126 D N 2.954 123.386 120.400 0.054 0.000 2.493 126 D HA 0.129 4.769 4.640 -0.000 0.000 0.240 126 D C -1.271 175.030 176.300 0.001 0.000 1.142 126 D CA 0.493 54.539 54.000 0.077 0.000 0.872 126 D CB 0.251 41.104 40.800 0.088 0.000 1.173 126 D HN 0.449 nan 8.370 nan 0.000 0.467 127 F N 2.250 122.016 119.950 -0.305 0.000 2.421 127 F HA 0.236 4.763 4.527 -0.000 0.000 0.358 127 F C -0.146 175.442 175.800 -0.352 0.000 1.115 127 F CA -0.575 57.154 58.000 -0.452 0.000 1.160 127 F CB 0.567 38.920 39.000 -1.078 0.000 1.123 127 F HN 0.280 nan 8.300 nan 0.000 0.508 128 Y N 3.061 123.245 120.300 -0.194 0.000 2.364 128 Y HA 0.640 5.190 4.550 -0.000 0.000 0.340 128 Y C -0.870 174.868 175.900 -0.269 0.000 0.975 128 Y CA -1.260 56.701 58.100 -0.231 0.000 1.089 128 Y CB 1.521 39.887 38.460 -0.157 0.000 1.192 128 Y HN 0.219 nan 8.280 nan 0.000 0.454 129 V N 6.133 125.566 119.914 -0.802 0.000 2.409 129 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 129 V C -0.727 175.069 176.094 -0.497 0.000 1.020 129 V CA -1.038 60.889 62.300 -0.622 0.000 0.848 129 V CB 1.266 32.439 31.823 -1.083 0.000 0.990 129 V HN 0.503 nan 8.190 nan 0.000 0.430 130 V N 6.419 126.207 119.914 -0.210 0.000 2.370 130 V HA 0.539 4.659 4.120 -0.000 0.000 0.279 130 V C -0.047 176.029 176.094 -0.030 0.000 1.029 130 V CA -0.261 61.988 62.300 -0.086 0.000 0.870 130 V CB 1.291 33.119 31.823 0.008 0.000 0.984 130 V HN 0.874 nan 8.190 nan 0.000 0.451 131 M N 5.015 124.623 119.600 0.013 0.000 2.456 131 M HA 0.579 5.059 4.480 -0.000 0.000 0.324 131 M C -0.487 175.872 176.300 0.099 0.000 1.124 131 M CA 0.019 55.375 55.300 0.093 0.000 0.959 131 M CB 1.963 34.672 32.600 0.182 0.000 1.692 131 M HN 0.673 nan 8.290 nan 0.000 0.444 132 N N -0.293 118.462 118.700 0.092 0.000 2.927 132 N HA 0.493 5.233 4.740 -0.000 0.000 0.248 132 N C -1.514 174.037 175.510 0.069 0.000 1.443 132 N CA -1.005 52.095 53.050 0.084 0.000 0.870 132 N CB 1.898 40.426 38.487 0.068 0.000 1.444 132 N HN 0.513 nan 8.380 nan 0.000 0.519 133 R N 0.461 121.002 120.500 0.070 0.000 2.577 133 R HA 0.297 4.637 4.340 -0.000 0.000 0.269 133 R C -1.573 174.749 176.300 0.035 0.000 1.084 133 R CA -1.437 54.694 56.100 0.052 0.000 1.163 133 R CB 0.238 30.581 30.300 0.072 0.000 1.100 133 R HN 0.395 nan 8.270 nan 0.000 0.547 134 P HA -0.122 nan 4.420 nan 0.000 0.218 134 P C 1.004 178.314 177.300 0.016 0.000 1.148 134 P CA 1.266 64.372 63.100 0.010 0.000 0.822 134 P CB 0.080 31.779 31.700 -0.002 0.000 0.784 135 G N -0.054 108.759 108.800 0.021 0.000 2.535 135 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 135 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 135 G C 1.567 176.484 174.900 0.028 0.000 1.122 135 G CA 0.673 45.781 45.100 0.014 0.000 0.769 135 G HN 0.303 nan 8.290 nan 0.000 0.549 136 A N 1.201 124.045 122.820 0.040 0.000 1.986 136 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 136 A C 2.403 180.009 177.584 0.036 0.000 1.171 136 A CA 1.694 53.759 52.037 0.047 0.000 0.640 136 A CB -0.378 18.649 19.000 0.045 0.000 0.811 136 A HN 0.405 nan 8.150 nan 0.000 0.451 137 R N -0.658 119.857 120.500 0.026 0.000 2.159 137 R HA -0.090 4.250 4.340 -0.000 0.000 0.237 137 R C 1.834 178.146 176.300 0.020 0.000 1.131 137 R CA 1.279 57.392 56.100 0.021 0.000 0.982 137 R CB -0.643 29.666 30.300 0.015 0.000 0.868 137 R HN 0.419 nan 8.270 nan 0.000 0.453 138 V N -0.133 119.794 119.914 0.021 0.000 2.332 138 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 138 V C 2.289 178.399 176.094 0.026 0.000 1.055 138 V CA 2.346 64.658 62.300 0.020 0.000 1.038 138 V CB -0.623 31.210 31.823 0.018 0.000 0.651 138 V HN 0.408 nan 8.190 nan 0.000 0.450 139 T N -0.463 114.112 114.554 0.034 0.000 2.857 139 T HA -0.128 4.221 4.350 -0.000 0.000 0.266 139 T C 2.058 176.773 174.700 0.025 0.000 1.048 139 T CA 1.343 63.463 62.100 0.032 0.000 1.139 139 T CB -0.101 68.790 68.868 0.039 0.000 0.874 139 T HN 0.490 nan 8.240 nan 0.000 0.455 140 R N 0.990 121.505 120.500 0.025 0.000 2.090 140 R HA 0.071 4.411 4.340 -0.000 0.000 0.228 140 R C 1.370 177.680 176.300 0.017 0.000 1.110 140 R CA 0.521 56.633 56.100 0.021 0.000 0.973 140 R CB -0.233 30.080 30.300 0.023 0.000 0.869 140 R HN 0.474 nan 8.270 nan 0.000 0.440 141 R N 2.294 122.804 120.500 0.016 0.000 2.539 141 R HA 0.174 4.514 4.340 -0.000 0.000 0.275 141 R C -0.989 175.318 176.300 0.013 0.000 1.077 141 R CA -0.384 55.724 56.100 0.013 0.000 1.097 141 R CB 0.535 30.842 30.300 0.012 0.000 1.018 141 R HN -0.277 nan 8.270 nan 0.000 0.483 142 K N 2.094 122.500 120.400 0.011 0.000 2.172 142 K HA 0.274 4.594 4.320 -0.000 0.000 0.276 142 K C -0.523 176.082 176.600 0.009 0.000 1.013 142 K CA -0.600 55.693 56.287 0.010 0.000 0.913 142 K CB 0.954 33.459 32.500 0.010 0.000 1.055 142 K HN 0.636 nan 8.250 nan 0.000 0.461 143 R N 2.277 122.783 120.500 0.009 0.000 1.000 143 R HA -0.168 4.172 4.340 -0.000 0.000 0.430 143 R C -0.774 175.531 176.300 0.009 0.000 1.348 143 R CA 0.475 56.580 56.100 0.008 0.000 0.950 143 R CB -1.223 29.081 30.300 0.007 0.000 3.022 143 R HN 1.023 nan 8.270 nan 0.000 0.515 144 C N 3.644 122.950 119.300 0.009 0.000 4.454 144 C HA -0.173 4.287 4.460 -0.000 0.000 0.301 144 C C 0.918 175.916 174.990 0.013 0.000 1.366 144 C CA 1.315 60.339 59.018 0.010 0.000 2.016 144 C CB -1.636 26.108 27.740 0.008 0.000 1.253 144 C HN 0.657 nan 8.230 nan 0.000 0.770 145 K N 1.161 121.569 120.400 0.014 0.000 2.401 145 K HA 0.511 4.831 4.320 -0.000 0.000 0.278 145 K C 0.325 176.937 176.600 0.020 0.000 1.018 145 K CA 0.574 56.871 56.287 0.017 0.000 0.981 145 K CB 0.793 33.303 32.500 0.016 0.000 0.933 145 K HN 0.814 nan 8.250 nan 0.000 0.477 146 G N 1.211 110.026 108.800 0.026 0.000 2.719 146 G HA2 0.278 4.238 3.960 -0.000 0.000 0.298 146 G HA3 0.278 4.238 3.960 -0.000 0.000 0.298 146 G C -1.141 173.785 174.900 0.043 0.000 1.411 146 G CA -0.676 44.444 45.100 0.033 0.000 0.991 146 G HN 0.561 nan 8.290 nan 0.000 0.509 147 T N -0.013 114.569 114.554 0.047 0.000 2.813 147 T HA 0.413 4.763 4.350 -0.000 0.000 0.297 147 T C 0.848 175.597 174.700 0.082 0.000 1.036 147 T CA -0.057 62.073 62.100 0.050 0.000 1.044 147 T CB 0.652 69.542 68.868 0.038 0.000 0.993 147 T HN 1.006 nan 8.240 nan 0.000 0.535 148 V N 1.879 121.840 119.914 0.080 0.000 2.546 148 V HA 0.759 4.879 4.120 -0.000 0.000 0.284 148 V C 0.968 177.088 176.094 0.044 0.000 1.050 148 V CA -0.910 61.464 62.300 0.123 0.000 0.981 148 V CB 0.514 32.395 31.823 0.097 0.000 0.990 148 V HN 0.925 nan 8.190 nan 0.000 0.474 149 G N 2.336 111.111 108.800 -0.041 0.000 2.621 149 G HA2 0.155 4.115 3.960 -0.000 0.000 0.271 149 G HA3 0.155 4.115 3.960 -0.000 0.000 0.271 149 G C 0.507 175.171 174.900 -0.395 0.000 1.236 149 G CA -0.089 44.784 45.100 -0.379 0.000 0.958 149 G HN 0.844 nan 8.290 nan 0.000 0.512 150 N N -0.839 117.686 118.700 -0.292 0.000 2.166 150 N HA -0.128 4.611 4.740 -0.000 0.000 0.186 150 N C 2.454 177.862 175.510 -0.171 0.000 1.019 150 N CA 1.661 54.610 53.050 -0.170 0.000 0.856 150 N CB 0.077 38.505 38.487 -0.098 0.000 0.993 150 N HN 0.371 nan 8.380 nan 0.000 0.426 151 S N -0.230 115.307 115.700 -0.271 0.000 2.351 151 S HA -0.174 4.296 4.470 -0.000 0.000 0.220 151 S C 1.543 176.152 174.600 0.014 0.000 1.035 151 S CA 1.395 59.535 58.200 -0.102 0.000 1.031 151 S CB -0.722 62.502 63.200 0.041 0.000 0.928 151 S HN 0.569 nan 8.310 nan 0.000 0.433 152 H N 1.298 120.393 119.070 0.041 0.000 2.423 152 H HA 0.195 4.751 4.556 -0.000 0.000 0.297 152 H C 0.657 176.016 175.328 0.052 0.000 1.075 152 H CA 0.516 56.590 56.048 0.044 0.000 1.342 152 H CB -0.540 29.243 29.762 0.035 0.000 1.395 152 H HN 0.151 nan 8.280 nan 0.000 0.530 153 K N 2.624 123.049 120.400 0.042 0.000 2.489 153 K HA 0.002 4.322 4.320 -0.000 0.000 0.278 153 K C 0.726 177.370 176.600 0.073 0.000 1.000 153 K CA 0.240 56.556 56.287 0.049 0.000 1.012 153 K CB 0.355 32.864 32.500 0.014 0.000 0.903 153 K HN 0.439 nan 8.250 nan 0.000 0.485 154 T N -0.851 113.761 114.554 0.097 0.000 2.882 154 T HA 0.321 4.671 4.350 -0.000 0.000 0.287 154 T C 0.556 175.320 174.700 0.107 0.000 1.014 154 T CA -0.780 61.393 62.100 0.122 0.000 1.049 154 T CB 0.948 69.909 68.868 0.154 0.000 1.001 154 T HN 0.566 nan 8.240 nan 0.000 0.525 155 T N -1.234 113.385 114.554 0.108 0.000 2.950 155 T HA 0.465 4.815 4.350 -0.000 0.000 0.288 155 T C 1.082 175.833 174.700 0.084 0.000 1.035 155 T CA -0.923 61.223 62.100 0.077 0.000 1.028 155 T CB 1.702 70.597 68.868 0.045 0.000 1.109 155 T HN 0.711 nan 8.240 nan 0.000 0.514 156 K N 0.595 121.027 120.400 0.054 0.000 2.097 156 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 156 K C 1.703 178.242 176.600 -0.102 0.000 1.050 156 K CA 1.313 57.611 56.287 0.019 0.000 0.938 156 K CB -0.232 32.285 32.500 0.029 0.000 0.718 156 K HN 0.545 nan 8.250 nan 0.000 0.442 157 E N 1.524 121.676 120.200 -0.079 0.000 2.077 157 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 157 E C 1.588 178.126 176.600 -0.104 0.000 0.989 157 E CA 1.440 57.771 56.400 -0.115 0.000 0.800 157 E CB -0.394 29.255 29.700 -0.086 0.000 0.746 157 E HN 0.482 nan 8.360 nan 0.000 0.452 158 D N 0.162 120.554 120.400 -0.014 0.000 2.117 158 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 158 D C 1.984 178.389 176.300 0.175 0.000 0.982 158 D CA 1.458 55.492 54.000 0.056 0.000 0.828 158 D CB -0.613 40.311 40.800 0.207 0.000 0.967 158 D HN 0.144 nan 8.370 nan 0.000 0.464 159 T N -0.038 114.633 114.554 0.195 0.000 2.777 159 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 159 T C 2.055 176.900 174.700 0.241 0.000 1.040 159 T CA 0.857 63.157 62.100 0.334 0.000 1.141 159 T CB -0.301 68.808 68.868 0.401 0.000 0.868 159 T HN -0.097 nan 8.240 nan 0.000 0.444 160 V N 0.962 120.780 119.914 -0.160 0.000 2.343 160 V HA -0.115 4.005 4.120 -0.000 0.000 0.247 160 V C 2.799 178.829 176.094 -0.107 0.000 1.051 160 V CA 2.104 64.190 62.300 -0.357 0.000 1.036 160 V CB -0.851 30.573 31.823 -0.665 0.000 0.654 160 V HN 0.486 nan 8.190 nan 0.000 0.451 161 S N -1.513 114.101 115.700 -0.144 0.000 2.356 161 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 161 S C 1.679 176.163 174.600 -0.193 0.000 1.032 161 S CA 1.837 59.890 58.200 -0.245 0.000 1.005 161 S CB -0.364 62.563 63.200 -0.455 0.000 0.867 161 S HN 0.677 nan 8.310 nan 0.000 0.449 162 W N 0.203 121.553 121.300 0.082 0.000 2.355 162 W HA -0.030 4.630 4.660 -0.000 0.000 0.309 162 W C 2.031 178.579 176.519 0.048 0.000 1.206 162 W CA 0.372 57.770 57.345 0.088 0.000 1.284 162 W CB -0.589 28.963 29.460 0.154 0.000 1.145 162 W HN 0.276 nan 8.180 nan 0.000 0.502 163 F N 1.356 121.490 119.950 0.306 0.000 2.146 163 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 163 F C 2.578 178.472 175.800 0.156 0.000 1.096 163 F CA 1.980 60.131 58.000 0.252 0.000 1.275 163 F CB -0.807 38.359 39.000 0.278 0.000 1.008 163 F HN -0.138 nan 8.300 nan 0.000 0.480 164 K N -0.143 120.389 120.400 0.219 0.000 2.209 164 K HA -0.268 4.052 4.320 -0.000 0.000 0.204 164 K C 1.923 178.538 176.600 0.025 0.000 1.048 164 K CA 1.604 57.976 56.287 0.142 0.000 0.940 164 K CB -0.485 32.086 32.500 0.119 0.000 0.729 164 K HN 0.203 nan 8.250 nan 0.000 0.451 165 Q N 1.968 121.770 119.800 0.004 0.000 2.096 165 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 165 Q C -0.001 175.952 176.000 -0.078 0.000 0.982 165 Q CA 1.510 57.299 55.803 -0.023 0.000 0.850 165 Q CB 0.124 28.899 28.738 0.061 0.000 0.901 165 Q HN 0.388 nan 8.270 nan 0.000 0.422 166 K N -1.317 119.009 120.400 -0.123 0.000 2.316 166 K HA 0.123 4.443 4.320 -0.000 0.000 0.251 166 K C -1.082 175.421 176.600 -0.162 0.000 0.934 166 K CA -0.991 55.163 56.287 -0.223 0.000 0.802 166 K CB 0.744 33.095 32.500 -0.249 0.000 1.171 166 K HN 0.124 nan 8.250 nan 0.000 0.426 167 Y N 1.062 121.284 120.300 -0.131 0.000 3.108 167 Y HA -0.277 4.273 4.550 -0.000 0.000 0.208 167 Y C -0.222 175.530 175.900 -0.248 0.000 1.245 167 Y CA 1.536 59.545 58.100 -0.151 0.000 1.171 167 Y CB -1.797 36.596 38.460 -0.112 0.000 1.331 167 Y HN 0.803 nan 8.280 nan 0.000 0.534 168 D N 0.000 120.285 120.400 -0.192 0.000 6.856 168 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 168 D CA 0.000 53.655 54.000 -0.575 0.000 0.868 168 D CB 0.000 40.574 40.800 -0.376 0.000 0.688 168 D HN 0.000 nan 8.370 nan 0.000 0.683