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 1yie_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPATQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 H N 1.663 120.705 119.070 -0.046 0.000 2.655 2 H HA 0.478 5.035 4.556 0.001 0.000 0.309 2 H C -1.250 174.050 175.328 -0.046 0.000 1.180 2 H CA -0.135 55.889 56.048 -0.040 0.000 1.087 2 H CB 0.119 29.861 29.762 -0.033 0.000 1.494 2 H HN 0.313 nan 8.280 nan 0.000 0.515 3 L N 1.701 122.871 121.223 -0.088 0.000 2.264 3 L HA 0.184 4.525 4.340 0.002 0.000 0.289 3 L C 0.557 177.345 176.870 -0.136 0.000 1.044 3 L CA -0.376 54.377 54.840 -0.146 0.000 0.807 3 L CB 1.755 43.747 42.059 -0.113 0.000 1.192 3 L HN 0.181 nan 8.230 nan 0.000 0.425 4 T N 4.812 119.264 114.554 -0.170 0.000 2.909 4 T HA 0.171 4.522 4.350 0.002 0.000 0.289 4 T C -1.397 173.247 174.700 -0.093 0.000 1.005 4 T CA -1.208 60.817 62.100 -0.125 0.000 1.084 4 T CB 1.523 70.306 68.868 -0.142 0.000 0.975 4 T HN 0.431 nan 8.240 nan 0.000 0.509 5 P HA -0.162 nan 4.420 nan 0.000 0.217 5 P C 0.787 178.052 177.300 -0.059 0.000 1.151 5 P CA 1.404 64.470 63.100 -0.056 0.000 0.849 5 P CB 0.277 31.953 31.700 -0.041 0.000 0.787 6 E N -0.374 119.789 120.200 -0.061 0.000 2.285 6 E HA -0.093 4.258 4.350 0.002 0.000 0.194 6 E C 2.017 178.573 176.600 -0.073 0.000 0.997 6 E CA 0.714 57.079 56.400 -0.057 0.000 0.845 6 E CB -0.480 29.190 29.700 -0.051 0.000 0.782 6 E HN 0.458 nan 8.360 nan 0.000 0.491 7 E N 0.706 120.850 120.200 -0.095 0.000 2.086 7 E HA -0.049 4.302 4.350 0.002 0.000 0.190 7 E C 1.727 178.249 176.600 -0.130 0.000 0.975 7 E CA 0.587 56.915 56.400 -0.120 0.000 0.813 7 E CB 0.060 29.671 29.700 -0.147 0.000 0.768 7 E HN 0.130 nan 8.360 nan 0.000 0.457 8 K N 0.849 121.181 120.400 -0.114 0.000 2.057 8 K HA -0.131 4.189 4.320 0.002 0.000 0.207 8 K C 2.478 179.027 176.600 -0.086 0.000 1.049 8 K CA 1.555 57.776 56.287 -0.110 0.000 0.931 8 K CB -0.159 32.288 32.500 -0.087 0.000 0.714 8 K HN 0.052 nan 8.250 nan 0.000 0.440 9 S N 1.228 116.890 115.700 -0.064 0.000 2.359 9 S HA -0.215 4.256 4.470 0.002 0.000 0.224 9 S C 2.274 176.855 174.600 -0.032 0.000 1.035 9 S CA 1.167 59.344 58.200 -0.039 0.000 1.018 9 S CB -0.508 62.673 63.200 -0.032 0.000 0.876 9 S HN 0.312 nan 8.310 nan 0.000 0.448 10 A N 1.858 124.647 122.820 -0.052 0.000 1.849 10 A HA -0.043 4.278 4.320 0.002 0.000 0.217 10 A C 2.529 180.100 177.584 -0.022 0.000 1.202 10 A CA 2.164 54.175 52.037 -0.043 0.000 0.629 10 A CB -1.469 17.486 19.000 -0.074 0.000 0.834 10 A HN 0.523 nan 8.150 nan 0.000 0.447 11 V N -0.592 119.243 119.914 -0.132 0.000 2.332 11 V HA -0.245 3.876 4.120 0.002 0.000 0.248 11 V C 2.759 178.878 176.094 0.041 0.000 1.055 11 V CA 2.557 64.705 62.300 -0.253 0.000 1.038 11 V CB -1.229 30.286 31.823 -0.513 0.000 0.651 11 V HN 0.660 nan 8.190 nan 0.000 0.450 12 T N 0.156 114.720 114.554 0.016 0.000 2.622 12 T HA -0.192 4.159 4.350 0.002 0.000 0.266 12 T C 2.004 176.790 174.700 0.143 0.000 1.047 12 T CA 1.853 64.004 62.100 0.085 0.000 1.159 12 T CB -0.445 68.435 68.868 0.021 0.000 0.863 12 T HN 0.576 nan 8.240 nan 0.000 0.422 13 A N 1.024 123.897 122.820 0.088 0.000 2.024 13 A HA 0.004 4.325 4.320 0.002 0.000 0.220 13 A C 2.239 179.869 177.584 0.077 0.000 1.164 13 A CA 1.020 53.101 52.037 0.073 0.000 0.643 13 A CB -0.575 18.447 19.000 0.036 0.000 0.806 13 A HN 0.442 nan 8.150 nan 0.000 0.451 14 L N -1.643 119.648 121.223 0.115 0.000 2.145 14 L HA -0.028 4.313 4.340 0.002 0.000 0.201 14 L C 2.214 179.144 176.870 0.100 0.000 1.075 14 L CA 1.324 56.166 54.840 0.004 0.000 0.773 14 L CB -0.927 41.173 42.059 0.069 0.000 0.936 14 L HN 0.780 nan 8.230 nan 0.000 0.451 15 W N 1.185 122.558 121.300 0.121 0.000 2.342 15 W HA -0.192 4.469 4.660 0.001 0.000 0.297 15 W C 1.837 178.434 176.519 0.130 0.000 1.213 15 W CA 1.404 58.852 57.345 0.170 0.000 1.251 15 W CB -0.225 29.363 29.460 0.213 0.000 1.136 15 W HN 0.313 nan 8.180 nan 0.000 0.526 16 G N 0.628 109.551 108.800 0.205 0.000 2.462 16 G HA2 -0.286 3.675 3.960 0.002 0.000 0.220 16 G HA3 -0.286 3.675 3.960 0.002 0.000 0.220 16 G C 1.434 176.357 174.900 0.039 0.000 1.121 16 G CA 0.783 45.947 45.100 0.106 0.000 0.758 16 G HN 0.280 nan 8.290 nan 0.000 0.559 17 K N -0.217 120.218 120.400 0.059 0.000 2.374 17 K HA 0.263 4.584 4.320 0.002 0.000 0.196 17 K C -0.012 176.678 176.600 0.150 0.000 1.023 17 K CA -0.349 56.012 56.287 0.124 0.000 1.103 17 K CB 1.163 33.808 32.500 0.241 0.000 0.848 17 K HN 0.111 nan 8.250 nan 0.000 0.528 18 V N 2.680 122.573 119.914 -0.035 0.000 2.583 18 V HA 0.009 4.130 4.120 0.002 0.000 0.287 18 V C 0.292 176.231 176.094 -0.258 0.000 1.051 18 V CA -0.667 61.516 62.300 -0.196 0.000 1.010 18 V CB 1.019 32.446 31.823 -0.659 0.000 0.988 18 V HN 0.253 nan 8.190 nan 0.000 0.478 19 N N 4.429 122.992 118.700 -0.228 0.000 2.602 19 N HA 0.112 4.853 4.740 0.002 0.000 0.238 19 N C 0.755 176.136 175.510 -0.215 0.000 1.084 19 N CA 0.025 52.966 53.050 -0.181 0.000 0.952 19 N CB 1.423 39.830 38.487 -0.133 0.000 1.244 19 N HN 0.424 nan 8.380 nan 0.000 0.512 20 V N 3.256 123.049 119.914 -0.201 0.000 2.380 20 V HA -0.266 3.855 4.120 0.002 0.000 0.251 20 V C 1.262 177.296 176.094 -0.100 0.000 1.063 20 V CA 1.879 64.085 62.300 -0.157 0.000 1.055 20 V CB -0.301 31.467 31.823 -0.092 0.000 0.657 20 V HN 0.576 nan 8.190 nan 0.000 0.455 21 D N -0.495 119.857 120.400 -0.079 0.000 2.097 21 D HA -0.161 4.480 4.640 0.002 0.000 0.195 21 D C 2.268 178.533 176.300 -0.057 0.000 0.989 21 D CA 1.551 55.520 54.000 -0.052 0.000 0.827 21 D CB -0.078 40.699 40.800 -0.039 0.000 0.966 21 D HN 0.554 nan 8.370 nan 0.000 0.456 22 E N -0.255 119.900 120.200 -0.075 0.000 2.076 22 E HA -0.049 4.302 4.350 0.002 0.000 0.190 22 E C 2.187 178.720 176.600 -0.112 0.000 0.979 22 E CA 0.342 56.710 56.400 -0.054 0.000 0.807 22 E CB 0.213 29.913 29.700 0.001 0.000 0.761 22 E HN 0.056 nan 8.360 nan 0.000 0.454 23 V N 0.904 120.673 119.914 -0.241 0.000 2.323 23 V HA -0.156 3.965 4.120 0.002 0.000 0.244 23 V C 2.330 178.329 176.094 -0.159 0.000 1.041 23 V CA 1.958 64.066 62.300 -0.320 0.000 1.025 23 V CB -0.934 30.633 31.823 -0.426 0.000 0.656 23 V HN 0.405 nan 8.190 nan 0.000 0.451 24 G N 0.300 109.033 108.800 -0.112 0.000 2.491 24 G HA2 -0.218 3.743 3.960 0.002 0.000 0.218 24 G HA3 -0.218 3.743 3.960 0.002 0.000 0.218 24 G C 1.635 176.512 174.900 -0.039 0.000 1.180 24 G CA 1.076 46.143 45.100 -0.055 0.000 0.774 24 G HN 0.588 nan 8.290 nan 0.000 0.562 25 G N -0.051 108.730 108.800 -0.033 0.000 2.422 25 G HA2 -0.084 3.877 3.960 0.002 0.000 0.218 25 G HA3 -0.084 3.877 3.960 0.002 0.000 0.218 25 G C 1.615 176.510 174.900 -0.008 0.000 1.140 25 G CA 1.100 46.193 45.100 -0.012 0.000 0.775 25 G HN 0.520 nan 8.290 nan 0.000 0.545 26 E N 0.024 120.215 120.200 -0.015 0.000 2.076 26 E HA 0.105 4.456 4.350 0.002 0.000 0.190 26 E C 2.887 179.481 176.600 -0.009 0.000 0.979 26 E CA 0.583 56.985 56.400 0.004 0.000 0.807 26 E CB -0.071 29.661 29.700 0.053 0.000 0.761 26 E HN 0.354 nan 8.360 nan 0.000 0.454 27 A N 0.727 123.528 122.820 -0.032 0.000 1.902 27 A HA -0.168 4.153 4.320 0.002 0.000 0.217 27 A C 2.082 179.666 177.584 -0.001 0.000 1.181 27 A CA 0.998 53.019 52.037 -0.028 0.000 0.623 27 A CB -0.476 18.487 19.000 -0.062 0.000 0.818 27 A HN 0.252 nan 8.150 nan 0.000 0.443 28 L N -0.523 120.697 121.223 -0.005 0.000 2.072 28 L HA 0.053 4.394 4.340 0.002 0.000 0.205 28 L C 2.581 179.442 176.870 -0.015 0.000 1.079 28 L CA 1.672 56.508 54.840 -0.007 0.000 0.752 28 L CB -0.650 41.404 42.059 -0.008 0.000 0.906 28 L HN 0.363 nan 8.230 nan 0.000 0.436 29 G N -0.740 108.057 108.800 -0.006 0.000 2.459 29 G HA2 -0.266 3.695 3.960 0.002 0.000 0.217 29 G HA3 -0.266 3.695 3.960 0.002 0.000 0.217 29 G C 1.675 176.579 174.900 0.006 0.000 1.183 29 G CA 0.718 45.818 45.100 -0.000 0.000 0.776 29 G HN 0.323 nan 8.290 nan 0.000 0.552 30 R N -0.411 120.092 120.500 0.006 0.000 2.152 30 R HA 0.021 4.362 4.340 0.002 0.000 0.232 30 R C 2.436 178.766 176.300 0.050 0.000 1.117 30 R CA 0.910 57.012 56.100 0.003 0.000 0.981 30 R CB -0.407 29.886 30.300 -0.012 0.000 0.870 30 R HN 0.409 nan 8.270 nan 0.000 0.451 31 L N 1.040 122.316 121.223 0.088 0.000 2.005 31 L HA -0.101 4.240 4.340 0.002 0.000 0.207 31 L C 1.956 178.934 176.870 0.180 0.000 1.072 31 L CA 1.613 56.568 54.840 0.191 0.000 0.744 31 L CB -0.361 41.790 42.059 0.153 0.000 0.895 31 L HN 0.067 nan 8.230 nan 0.000 0.433 32 L N -1.347 119.934 121.223 0.096 0.000 2.083 32 L HA -0.190 4.151 4.340 0.002 0.000 0.209 32 L C 2.357 179.267 176.870 0.067 0.000 1.083 32 L CA 1.063 55.958 54.840 0.092 0.000 0.752 32 L CB -0.743 41.339 42.059 0.039 0.000 0.899 32 L HN 0.187 nan 8.230 nan 0.000 0.433 33 V N -1.094 118.836 119.914 0.026 0.000 2.302 33 V HA -0.159 3.962 4.120 0.002 0.000 0.243 33 V C 2.321 178.370 176.094 -0.075 0.000 1.036 33 V CA 1.181 63.471 62.300 -0.017 0.000 1.020 33 V CB -0.057 31.749 31.823 -0.028 0.000 0.657 33 V HN 0.149 nan 8.190 nan 0.000 0.453 34 V N -1.412 118.414 119.914 -0.145 0.000 2.548 34 V HA -0.113 4.008 4.120 0.002 0.000 0.249 34 V C 0.649 176.386 176.094 -0.596 0.000 1.055 34 V CA 1.335 63.384 62.300 -0.419 0.000 1.065 34 V CB -0.579 30.909 31.823 -0.558 0.000 0.681 34 V HN 0.624 nan 8.190 nan 0.000 0.462 35 Y N -1.071 119.249 120.300 0.034 0.000 2.787 35 Y HA 0.394 4.945 4.550 0.001 0.000 0.352 35 Y C -1.932 174.005 175.900 0.062 0.000 1.027 35 Y CA -2.515 55.613 58.100 0.047 0.000 1.219 35 Y CB 0.721 39.215 38.460 0.057 0.000 1.110 35 Y HN 0.133 nan 8.280 nan 0.000 0.614 36 P HA -0.247 nan 4.420 nan 0.000 0.218 36 P C 1.533 178.898 177.300 0.110 0.000 1.146 36 P CA 1.928 65.085 63.100 0.096 0.000 0.813 36 P CB 0.406 32.134 31.700 0.047 0.000 0.778 37 A N 0.062 122.959 122.820 0.127 0.000 1.892 37 A HA -0.258 4.063 4.320 0.002 0.000 0.218 37 A C 2.305 179.958 177.584 0.115 0.000 1.188 37 A CA 2.864 54.956 52.037 0.092 0.000 0.631 37 A CB -2.127 16.933 19.000 0.099 0.000 0.822 37 A HN 0.363 nan 8.150 nan 0.000 0.447 38 T N -1.718 112.979 114.554 0.238 0.000 2.869 38 T HA -0.253 4.098 4.350 0.002 0.000 0.270 38 T C 1.641 176.600 174.700 0.432 0.000 1.082 38 T CA 1.672 64.022 62.100 0.417 0.000 1.123 38 T CB -0.681 68.433 68.868 0.410 0.000 0.856 38 T HN 0.680 nan 8.240 nan 0.000 0.499 39 Q N 1.195 121.149 119.800 0.256 0.000 2.297 39 Q HA -0.147 4.194 4.340 0.002 0.000 0.208 39 Q C 2.438 178.490 176.000 0.086 0.000 0.981 39 Q CA 1.498 57.438 55.803 0.227 0.000 0.876 39 Q CB -0.453 28.361 28.738 0.127 0.000 0.921 39 Q HN 0.828 nan 8.270 nan 0.000 0.446 40 R N -0.023 120.416 120.500 -0.101 0.000 2.293 40 R HA -0.114 4.227 4.340 0.002 0.000 0.219 40 R C 0.955 176.986 176.300 -0.448 0.000 1.091 40 R CA 1.333 57.237 56.100 -0.326 0.000 1.004 40 R CB -0.279 29.740 30.300 -0.468 0.000 0.865 40 R HN 0.187 nan 8.270 nan 0.000 0.469 41 F N -0.733 119.079 119.950 -0.231 0.000 2.746 41 F HA 0.278 4.806 4.527 0.001 0.000 0.297 41 F C 0.394 175.684 175.800 -0.849 0.000 1.113 41 F CA -0.234 57.431 58.000 -0.560 0.000 1.367 41 F CB 0.419 38.983 39.000 -0.726 0.000 1.111 41 F HN -0.108 nan 8.300 nan 0.000 0.590 42 F N 0.081 119.934 119.950 -0.161 0.000 2.928 42 F HA 0.268 4.796 4.527 0.001 0.000 0.337 42 F C 1.266 176.886 175.800 -0.300 0.000 1.259 42 F CA -0.577 57.102 58.000 -0.535 0.000 1.267 42 F CB -0.478 38.045 39.000 -0.795 0.000 0.986 42 F HN -0.051 nan 8.300 nan 0.000 0.507 43 E N 0.262 120.439 120.200 -0.039 0.000 2.110 43 E HA -0.176 4.175 4.350 0.002 0.000 0.193 43 E C 2.071 178.734 176.600 0.104 0.000 0.988 43 E CA 1.640 58.057 56.400 0.029 0.000 0.804 43 E CB -0.080 29.614 29.700 -0.010 0.000 0.745 43 E HN 0.434 nan 8.360 nan 0.000 0.458 44 S N 0.052 115.831 115.700 0.132 0.000 2.603 44 S HA -0.020 4.451 4.470 0.002 0.000 0.229 44 S C 1.551 176.411 174.600 0.434 0.000 0.972 44 S CA 0.296 58.637 58.200 0.235 0.000 0.935 44 S CB -0.490 62.840 63.200 0.217 0.000 0.769 44 S HN 0.235 nan 8.310 nan 0.000 0.536 45 F N 2.029 122.037 119.950 0.098 0.000 2.512 45 F HA 0.291 4.819 4.527 0.002 0.000 0.296 45 F C 2.107 177.943 175.800 0.060 0.000 1.110 45 F CA 0.064 58.116 58.000 0.087 0.000 1.446 45 F CB -0.015 39.052 39.000 0.112 0.000 1.092 45 F HN 0.567 nan 8.300 nan 0.000 0.554 46 G N 0.543 109.492 108.800 0.248 0.000 2.715 46 G HA2 -0.285 3.676 3.960 0.002 0.000 0.221 46 G HA3 -0.285 3.676 3.960 0.002 0.000 0.221 46 G C -0.989 173.980 174.900 0.115 0.000 1.204 46 G CA -0.256 44.928 45.100 0.141 0.000 1.063 46 G HN 0.131 nan 8.290 nan 0.000 0.586 47 D N 1.767 122.219 120.400 0.087 0.000 2.367 47 D HA 0.454 5.095 4.640 0.002 0.000 0.255 47 D C 1.338 177.680 176.300 0.072 0.000 1.300 47 D CA 0.181 54.220 54.000 0.065 0.000 0.959 47 D CB -0.177 40.650 40.800 0.045 0.000 1.064 47 D HN 0.409 nan 8.370 nan 0.000 0.509 48 L N 2.506 123.771 121.223 0.071 0.000 2.857 48 L HA 0.126 4.466 4.340 0.002 0.000 0.249 48 L C 2.035 178.932 176.870 0.045 0.000 1.172 48 L CA -0.279 54.602 54.840 0.068 0.000 0.980 48 L CB 0.116 42.228 42.059 0.089 0.000 1.299 48 L HN 0.236 nan 8.230 nan 0.000 0.535 49 S N 0.405 116.127 115.700 0.036 0.000 2.393 49 S HA -0.178 4.293 4.470 0.002 0.000 0.235 49 S C 1.084 175.695 174.600 0.017 0.000 1.061 49 S CA 2.292 60.506 58.200 0.024 0.000 1.129 49 S CB -0.248 62.964 63.200 0.020 0.000 1.011 49 S HN 0.694 nan 8.310 nan 0.000 0.436 50 T N -2.411 112.153 114.554 0.016 0.000 2.887 50 T HA 0.476 4.827 4.350 0.002 0.000 0.292 50 T C -2.594 172.110 174.700 0.007 0.000 1.087 50 T CA -1.892 60.212 62.100 0.008 0.000 1.009 50 T CB 1.505 70.376 68.868 0.005 0.000 1.203 50 T HN -0.198 nan 8.240 nan 0.000 0.518 51 P HA -0.133 nan 4.420 nan 0.000 0.215 51 P C 0.671 177.970 177.300 -0.001 0.000 1.163 51 P CA 1.498 64.594 63.100 -0.006 0.000 0.894 51 P CB -0.175 31.516 31.700 -0.016 0.000 0.791 52 D N -0.751 119.648 120.400 -0.001 0.000 2.144 52 D HA -0.113 4.528 4.640 0.002 0.000 0.199 52 D C 2.042 178.346 176.300 0.008 0.000 0.984 52 D CA 1.377 55.377 54.000 0.001 0.000 0.834 52 D CB -0.722 40.078 40.800 -0.001 0.000 0.955 52 D HN 0.093 nan 8.370 nan 0.000 0.465 53 A N 0.489 123.316 122.820 0.013 0.000 1.877 53 A HA -0.152 4.169 4.320 0.002 0.000 0.216 53 A C 2.373 179.975 177.584 0.029 0.000 1.186 53 A CA 1.115 53.165 52.037 0.021 0.000 0.620 53 A CB -0.908 18.108 19.000 0.027 0.000 0.822 53 A HN 0.144 nan 8.150 nan 0.000 0.443 54 V N 0.336 120.268 119.914 0.029 0.000 2.237 54 V HA -0.300 3.821 4.120 0.002 0.000 0.245 54 V C 2.700 178.809 176.094 0.025 0.000 1.046 54 V CA 2.182 64.503 62.300 0.035 0.000 1.007 54 V CB -0.650 31.190 31.823 0.029 0.000 0.638 54 V HN 0.549 nan 8.190 nan 0.000 0.445 55 M N 0.340 119.948 119.600 0.013 0.000 2.279 55 M HA -0.064 4.417 4.480 0.002 0.000 0.264 55 M C 2.101 178.405 176.300 0.007 0.000 1.062 55 M CA 1.955 57.260 55.300 0.008 0.000 1.099 55 M CB -1.683 30.918 32.600 0.002 0.000 1.394 55 M HN 0.457 nan 8.290 nan 0.000 0.426 56 G N -0.042 108.762 108.800 0.008 0.000 2.744 56 G HA2 -0.083 3.877 3.960 0.002 0.000 0.211 56 G HA3 -0.083 3.877 3.960 0.002 0.000 0.211 56 G C 0.730 175.631 174.900 0.002 0.000 1.146 56 G CA -0.261 44.840 45.100 0.003 0.000 0.787 56 G HN 0.398 nan 8.290 nan 0.000 0.534 57 N N 1.646 120.353 118.700 0.011 0.000 2.411 57 N HA 0.037 4.778 4.740 0.002 0.000 0.265 57 N C -1.247 174.249 175.510 -0.023 0.000 1.266 57 N CA -1.115 51.938 53.050 0.006 0.000 0.889 57 N CB 1.998 40.512 38.487 0.046 0.000 1.069 57 N HN 0.057 nan 8.380 nan 0.000 0.476 58 P HA 0.011 nan 4.420 nan 0.000 0.235 58 P C 0.742 177.966 177.300 -0.127 0.000 1.177 58 P CA 0.755 63.817 63.100 -0.064 0.000 0.785 58 P CB 0.570 32.238 31.700 -0.052 0.000 0.885 59 K N -0.166 120.102 120.400 -0.220 0.000 2.116 59 K HA -0.008 4.313 4.320 0.002 0.000 0.203 59 K C 2.042 178.349 176.600 -0.488 0.000 1.052 59 K CA 0.707 56.683 56.287 -0.519 0.000 0.952 59 K CB -0.400 31.569 32.500 -0.884 0.000 0.729 59 K HN -0.090 nan 8.250 nan 0.000 0.446 60 V N 1.956 121.760 119.914 -0.183 0.000 2.220 60 V HA -0.309 3.812 4.120 0.002 0.000 0.246 60 V C 1.924 178.054 176.094 0.060 0.000 1.049 60 V CA 1.880 64.231 62.300 0.085 0.000 1.003 60 V CB -0.331 31.555 31.823 0.105 0.000 0.634 60 V HN 0.316 nan 8.190 nan 0.000 0.444 61 K N 0.380 120.785 120.400 0.008 0.000 2.103 61 K HA -0.140 4.181 4.320 0.002 0.000 0.207 61 K C 2.207 178.813 176.600 0.010 0.000 1.048 61 K CA 1.548 57.839 56.287 0.006 0.000 0.930 61 K CB -0.451 32.044 32.500 -0.008 0.000 0.716 61 K HN 0.494 nan 8.250 nan 0.000 0.444 62 A N 0.890 123.710 122.820 0.000 0.000 1.897 62 A HA -0.189 4.132 4.320 0.002 0.000 0.215 62 A C 1.999 179.622 177.584 0.066 0.000 1.181 62 A CA 1.626 53.672 52.037 0.014 0.000 0.620 62 A CB -0.660 18.331 19.000 -0.014 0.000 0.821 62 A HN 0.371 nan 8.150 nan 0.000 0.443 63 H N -0.144 118.943 119.070 0.029 0.000 2.353 63 H HA -0.011 4.546 4.556 0.001 0.000 0.300 63 H C 2.107 177.511 175.328 0.127 0.000 1.090 63 H CA 1.708 57.839 56.048 0.140 0.000 1.327 63 H CB -0.559 29.401 29.762 0.330 0.000 1.383 63 H HN 0.335 nan 8.280 nan 0.000 0.508 64 G N -0.089 108.725 108.800 0.023 0.000 2.479 64 G HA2 -0.275 3.686 3.960 0.002 0.000 0.220 64 G HA3 -0.275 3.686 3.960 0.002 0.000 0.220 64 G C 1.708 176.585 174.900 -0.039 0.000 1.115 64 G CA 0.821 45.902 45.100 -0.031 0.000 0.757 64 G HN 0.413 nan 8.290 nan 0.000 0.560 65 K N -0.089 120.297 120.400 -0.023 0.000 2.128 65 K HA 0.138 4.458 4.320 0.002 0.000 0.202 65 K C 2.457 179.068 176.600 0.017 0.000 1.050 65 K CA 0.462 56.751 56.287 0.004 0.000 0.966 65 K CB -0.014 32.492 32.500 0.010 0.000 0.759 65 K HN 0.116 nan 8.250 nan 0.000 0.454 66 K N 0.263 120.653 120.400 -0.016 0.000 2.020 66 K HA -0.170 4.151 4.320 0.002 0.000 0.212 66 K C 1.906 178.518 176.600 0.019 0.000 1.050 66 K CA 1.858 58.148 56.287 0.004 0.000 0.929 66 K CB -0.223 32.270 32.500 -0.011 0.000 0.714 66 K HN -0.055 nan 8.250 nan 0.000 0.443 67 V N 1.635 121.505 119.914 -0.074 0.000 2.255 67 V HA -0.274 3.847 4.120 0.002 0.000 0.247 67 V C 2.240 178.426 176.094 0.154 0.000 1.051 67 V CA 1.683 63.992 62.300 0.015 0.000 1.018 67 V CB -0.452 31.324 31.823 -0.078 0.000 0.641 67 V HN 0.361 nan 8.190 nan 0.000 0.445 68 L N 0.226 121.533 121.223 0.140 0.000 2.201 68 L HA -0.093 4.248 4.340 0.002 0.000 0.212 68 L C 2.520 179.616 176.870 0.376 0.000 1.105 68 L CA 1.764 56.770 54.840 0.276 0.000 0.775 68 L CB -1.235 40.943 42.059 0.199 0.000 0.913 68 L HN 0.527 nan 8.230 nan 0.000 0.440 69 G N -0.372 108.571 108.800 0.239 0.000 2.459 69 G HA2 -0.301 3.659 3.960 0.002 0.000 0.217 69 G HA3 -0.301 3.659 3.960 0.002 0.000 0.217 69 G C 1.716 176.752 174.900 0.227 0.000 1.183 69 G CA 0.847 46.076 45.100 0.215 0.000 0.776 69 G HN 0.492 nan 8.290 nan 0.000 0.552 70 A N -0.051 122.901 122.820 0.220 0.000 1.972 70 A HA 0.092 4.413 4.320 0.002 0.000 0.219 70 A C 2.182 179.940 177.584 0.289 0.000 1.169 70 A CA 1.428 53.592 52.037 0.213 0.000 0.635 70 A CB -0.521 18.638 19.000 0.265 0.000 0.810 70 A HN 0.330 nan 8.150 nan 0.000 0.446 71 F N 1.030 121.099 119.950 0.198 0.000 2.102 71 F HA -0.175 4.353 4.527 0.002 0.000 0.298 71 F C 2.735 178.542 175.800 0.011 0.000 1.105 71 F CA 1.941 60.018 58.000 0.129 0.000 1.239 71 F CB -0.247 38.802 39.000 0.082 0.000 0.991 71 F HN 0.203 nan 8.300 nan 0.000 0.474 72 S N -0.091 115.770 115.700 0.268 0.000 2.383 72 S HA -0.225 4.246 4.470 0.002 0.000 0.229 72 S C 1.572 176.218 174.600 0.076 0.000 1.030 72 S CA 1.572 59.895 58.200 0.205 0.000 1.002 72 S CB -0.429 63.079 63.200 0.513 0.000 0.829 72 S HN 0.417 nan 8.310 nan 0.000 0.467 73 D N 0.970 121.408 120.400 0.065 0.000 2.097 73 D HA 0.003 4.644 4.640 0.002 0.000 0.197 73 D C 2.223 178.520 176.300 -0.004 0.000 0.984 73 D CA 1.190 55.207 54.000 0.029 0.000 0.826 73 D CB -0.945 39.779 40.800 -0.127 0.000 0.973 73 D HN 0.426 nan 8.370 nan 0.000 0.460 74 G N 0.888 109.606 108.800 -0.137 0.000 2.469 74 G HA2 -0.240 3.721 3.960 0.002 0.000 0.219 74 G HA3 -0.240 3.721 3.960 0.002 0.000 0.219 74 G C 1.706 176.555 174.900 -0.084 0.000 1.150 74 G CA 0.403 45.440 45.100 -0.105 0.000 0.763 74 G HN 0.274 nan 8.290 nan 0.000 0.561 75 L N 0.478 121.601 121.223 -0.168 0.000 2.275 75 L HA 0.017 4.358 4.340 0.002 0.000 0.215 75 L C 3.196 180.017 176.870 -0.082 0.000 1.119 75 L CA 0.708 55.434 54.840 -0.191 0.000 0.790 75 L CB -0.167 41.683 42.059 -0.347 0.000 0.919 75 L HN 0.341 nan 8.230 nan 0.000 0.443 76 A N -1.193 121.634 122.820 0.012 0.000 2.072 76 A HA -0.073 4.248 4.320 0.002 0.000 0.216 76 A C 0.484 177.967 177.584 -0.169 0.000 1.156 76 A CA 0.670 52.680 52.037 -0.044 0.000 0.701 76 A CB -0.379 18.613 19.000 -0.014 0.000 0.816 76 A HN 0.516 nan 8.150 nan 0.000 0.458 77 H N -1.471 117.531 119.070 -0.113 0.000 2.624 77 H HA 0.350 4.907 4.556 0.002 0.000 0.233 77 H C 0.367 175.636 175.328 -0.098 0.000 1.376 77 H CA -0.898 55.087 56.048 -0.104 0.000 1.137 77 H CB -0.146 29.542 29.762 -0.124 0.000 1.867 77 H HN 0.137 nan 8.280 nan 0.000 0.547 78 L N 1.135 122.358 121.223 0.001 0.000 2.450 78 L HA -0.088 4.253 4.340 0.002 0.000 0.224 78 L C 0.792 177.645 176.870 -0.028 0.000 1.149 78 L CA 1.565 56.383 54.840 -0.037 0.000 0.816 78 L CB -0.394 41.619 42.059 -0.078 0.000 0.932 78 L HN 0.532 nan 8.230 nan 0.000 0.449 79 D N -3.183 117.209 120.400 -0.014 0.000 2.350 79 D HA -0.018 4.623 4.640 0.002 0.000 0.213 79 D C 0.677 176.970 176.300 -0.010 0.000 1.031 79 D CA 0.200 54.190 54.000 -0.017 0.000 0.861 79 D CB -0.061 40.726 40.800 -0.021 0.000 0.926 79 D HN 0.162 nan 8.370 nan 0.000 0.520 80 N N -0.032 118.671 118.700 0.004 0.000 2.666 80 N HA 0.170 4.911 4.740 0.002 0.000 0.253 80 N C 0.093 175.591 175.510 -0.020 0.000 1.621 80 N CA -0.143 52.902 53.050 -0.008 0.000 0.785 80 N CB 0.252 38.739 38.487 -0.001 0.000 1.332 80 N HN -0.006 nan 8.380 nan 0.000 0.514 81 L N 0.207 121.433 121.223 0.005 0.000 2.141 81 L HA -0.031 4.310 4.340 0.002 0.000 0.209 81 L C 1.961 178.919 176.870 0.146 0.000 1.094 81 L CA 1.034 55.935 54.840 0.102 0.000 0.763 81 L CB -0.034 42.090 42.059 0.110 0.000 0.908 81 L HN 0.306 nan 8.230 nan 0.000 0.437 82 K N 0.015 120.431 120.400 0.026 0.000 2.057 82 K HA -0.097 4.224 4.320 0.002 0.000 0.206 82 K C 2.163 178.798 176.600 0.059 0.000 1.050 82 K CA 1.313 57.606 56.287 0.011 0.000 0.935 82 K CB -0.477 31.894 32.500 -0.216 0.000 0.715 82 K HN 0.357 nan 8.250 nan 0.000 0.439 83 G N 0.297 109.094 108.800 -0.006 0.000 2.402 83 G HA2 -0.217 3.744 3.960 0.002 0.000 0.216 83 G HA3 -0.217 3.744 3.960 0.002 0.000 0.216 83 G C 1.435 176.274 174.900 -0.101 0.000 1.162 83 G CA 1.228 46.313 45.100 -0.024 0.000 0.777 83 G HN 0.226 nan 8.290 nan 0.000 0.539 84 T N 0.427 114.859 114.554 -0.203 0.000 2.867 84 T HA 0.013 4.364 4.350 0.002 0.000 0.268 84 T C 1.427 175.766 174.700 -0.601 0.000 1.057 84 T CA 0.688 62.491 62.100 -0.495 0.000 1.136 84 T CB -0.207 68.218 68.868 -0.738 0.000 0.874 84 T HN 0.284 nan 8.240 nan 0.000 0.466 85 F N 0.225 120.110 119.950 -0.107 0.000 2.654 85 F HA 0.543 5.071 4.527 0.002 0.000 0.303 85 F C 1.960 177.750 175.800 -0.017 0.000 1.099 85 F CA -0.646 57.304 58.000 -0.083 0.000 1.270 85 F CB -0.093 38.831 39.000 -0.127 0.000 1.024 85 F HN 0.058 nan 8.300 nan 0.000 0.548 86 A N 0.123 123.018 122.820 0.124 0.000 1.883 86 A HA -0.175 4.146 4.320 0.002 0.000 0.217 86 A C 2.274 179.908 177.584 0.082 0.000 1.186 86 A CA 2.577 54.687 52.037 0.121 0.000 0.624 86 A CB -1.041 18.011 19.000 0.086 0.000 0.822 86 A HN 0.291 nan 8.150 nan 0.000 0.444 87 T N -0.133 114.452 114.554 0.051 0.000 2.737 87 T HA -0.096 4.255 4.350 0.002 0.000 0.265 87 T C 1.798 176.547 174.700 0.082 0.000 1.038 87 T CA 1.454 63.580 62.100 0.042 0.000 1.144 87 T CB -0.348 68.529 68.868 0.015 0.000 0.866 87 T HN 0.209 nan 8.240 nan 0.000 0.434 88 L N 1.220 122.519 121.223 0.126 0.000 2.131 88 L HA -0.010 4.331 4.340 0.002 0.000 0.210 88 L C 2.646 179.688 176.870 0.286 0.000 1.092 88 L CA 1.389 56.366 54.840 0.228 0.000 0.759 88 L CB -0.876 41.340 42.059 0.262 0.000 0.903 88 L HN 0.224 nan 8.230 nan 0.000 0.435 89 S N -0.845 114.967 115.700 0.187 0.000 2.345 89 S HA -0.184 4.287 4.470 0.002 0.000 0.220 89 S C 1.854 176.503 174.600 0.082 0.000 1.031 89 S CA 1.336 59.643 58.200 0.178 0.000 0.996 89 S CB -0.196 63.113 63.200 0.182 0.000 0.882 89 S HN 0.586 nan 8.310 nan 0.000 0.445 90 E N 0.587 120.810 120.200 0.038 0.000 2.085 90 E HA -0.181 4.170 4.350 0.002 0.000 0.194 90 E C 2.096 178.650 176.600 -0.075 0.000 0.994 90 E CA 1.398 57.778 56.400 -0.034 0.000 0.801 90 E CB -0.372 29.325 29.700 -0.005 0.000 0.743 90 E HN 0.420 nan 8.360 nan 0.000 0.453 91 L N 0.788 122.002 121.223 -0.015 0.000 1.989 91 L HA -0.209 4.132 4.340 0.002 0.000 0.211 91 L C 2.025 178.807 176.870 -0.148 0.000 1.071 91 L CA 2.074 56.873 54.840 -0.068 0.000 0.749 91 L CB -0.524 41.522 42.059 -0.021 0.000 0.890 91 L HN 0.095 nan 8.230 nan 0.000 0.431 92 H N -2.176 116.867 119.070 -0.044 0.000 2.456 92 H HA -0.168 4.389 4.556 0.002 0.000 0.296 92 H C 2.283 177.539 175.328 -0.120 0.000 1.079 92 H CA 1.711 57.781 56.048 0.036 0.000 1.322 92 H CB -0.326 29.632 29.762 0.327 0.000 1.388 92 H HN 0.580 nan 8.280 nan 0.000 0.538 93 C N 0.081 119.157 119.300 -0.373 0.000 3.047 93 C HA -0.056 4.405 4.460 0.002 0.000 0.286 93 C C 2.293 176.994 174.990 -0.482 0.000 1.337 93 C CA 0.698 59.237 59.018 -0.798 0.000 1.696 93 C CB -0.384 26.558 27.740 -1.331 0.000 2.160 93 C HN 0.517 nan 8.230 nan 0.000 0.545 94 D N 0.209 120.391 120.400 -0.364 0.000 2.219 94 D HA -0.062 4.579 4.640 0.002 0.000 0.205 94 D C 2.042 178.137 176.300 -0.341 0.000 0.970 94 D CA 1.261 55.112 54.000 -0.249 0.000 0.851 94 D CB -0.164 40.586 40.800 -0.085 0.000 0.943 94 D HN 0.498 nan 8.370 nan 0.000 0.488 95 K N -0.522 119.655 120.400 -0.372 0.000 2.225 95 K HA 0.251 4.572 4.320 0.002 0.000 0.204 95 K C 2.061 178.402 176.600 -0.432 0.000 1.047 95 K CA 0.117 56.215 56.287 -0.316 0.000 0.970 95 K CB 0.255 32.648 32.500 -0.179 0.000 0.939 95 K HN -0.045 nan 8.250 nan 0.000 0.472 96 L N -0.097 120.888 121.223 -0.396 0.000 2.307 96 L HA 0.068 4.409 4.340 0.002 0.000 0.211 96 L C -0.261 176.545 176.870 -0.107 0.000 1.099 96 L CA 0.210 54.910 54.840 -0.233 0.000 0.816 96 L CB -0.325 41.593 42.059 -0.235 0.000 0.952 96 L HN 0.415 nan 8.230 nan 0.000 0.455 97 H N -0.691 118.402 119.070 0.039 0.000 2.819 97 H HA -0.091 4.466 4.556 0.002 0.000 0.315 97 H C -0.489 174.949 175.328 0.184 0.000 1.242 97 H CA 0.103 56.212 56.048 0.101 0.000 1.157 97 H CB -2.106 27.711 29.762 0.093 0.000 1.451 97 H HN 0.066 nan 8.280 nan 0.000 0.430 98 V N 1.218 121.231 119.914 0.165 0.000 2.432 98 V HA 0.069 4.190 4.120 0.002 0.000 0.275 98 V C 1.022 177.074 176.094 -0.069 0.000 1.043 98 V CA -0.596 61.640 62.300 -0.106 0.000 0.925 98 V CB 1.931 33.552 31.823 -0.338 0.000 0.985 98 V HN 0.305 nan 8.190 nan 0.000 0.466 99 D N 7.038 127.376 120.400 -0.103 0.000 2.401 99 D HA 0.123 4.764 4.640 0.002 0.000 0.254 99 D C -1.591 174.346 176.300 -0.605 0.000 1.192 99 D CA -1.866 52.004 54.000 -0.217 0.000 0.885 99 D CB 1.826 42.573 40.800 -0.088 0.000 1.147 99 D HN 0.227 nan 8.370 nan 0.000 0.478 100 P HA -0.125 nan 4.420 nan 0.000 0.224 100 P C 0.895 177.734 177.300 -0.767 0.000 1.142 100 P CA 0.596 62.974 63.100 -1.204 0.000 0.778 100 P CB 0.329 31.596 31.700 -0.721 0.000 0.764 101 E N -0.325 119.589 120.200 -0.478 0.000 2.153 101 E HA -0.154 4.197 4.350 0.002 0.000 0.194 101 E C 1.492 177.926 176.600 -0.277 0.000 0.988 101 E CA 1.040 57.273 56.400 -0.278 0.000 0.811 101 E CB -0.910 28.679 29.700 -0.185 0.000 0.746 101 E HN 0.413 nan 8.360 nan 0.000 0.466 102 N N -0.462 118.007 118.700 -0.385 0.000 2.309 102 N HA -0.107 4.634 4.740 0.002 0.000 0.182 102 N C 1.416 176.834 175.510 -0.153 0.000 1.018 102 N CA 0.626 53.513 53.050 -0.272 0.000 0.876 102 N CB -0.162 38.164 38.487 -0.267 0.000 0.972 102 N HN 0.073 nan 8.380 nan 0.000 0.434 103 F N 1.265 121.141 119.950 -0.124 0.000 2.126 103 F HA -0.096 4.432 4.527 0.002 0.000 0.299 103 F C 2.279 178.027 175.800 -0.087 0.000 1.096 103 F CA 0.905 58.837 58.000 -0.114 0.000 1.255 103 F CB -0.756 38.151 39.000 -0.154 0.000 0.997 103 F HN -0.097 nan 8.300 nan 0.000 0.479 104 R N 0.282 120.817 120.500 0.057 0.000 2.083 104 R HA -0.132 4.209 4.340 0.002 0.000 0.237 104 R C 2.352 178.629 176.300 -0.038 0.000 1.137 104 R CA 1.136 57.239 56.100 0.005 0.000 0.951 104 R CB -0.833 29.444 30.300 -0.037 0.000 0.851 104 R HN 0.272 nan 8.270 nan 0.000 0.434 105 L N -0.048 121.101 121.223 -0.123 0.000 1.989 105 L HA -0.220 4.121 4.340 0.002 0.000 0.211 105 L C 2.279 179.099 176.870 -0.083 0.000 1.071 105 L CA 1.121 55.812 54.840 -0.249 0.000 0.749 105 L CB -0.685 41.115 42.059 -0.432 0.000 0.890 105 L HN 0.241 nan 8.230 nan 0.000 0.431 106 L N 0.601 121.821 121.223 -0.004 0.000 2.042 106 L HA -0.115 4.226 4.340 0.002 0.000 0.210 106 L C 2.339 179.230 176.870 0.036 0.000 1.076 106 L CA 2.233 57.104 54.840 0.052 0.000 0.749 106 L CB -1.299 40.821 42.059 0.101 0.000 0.893 106 L HN 0.169 nan 8.230 nan 0.000 0.432 107 G N -0.795 108.036 108.800 0.051 0.000 2.440 107 G HA2 -0.328 3.633 3.960 0.002 0.000 0.218 107 G HA3 -0.328 3.633 3.960 0.002 0.000 0.218 107 G C 1.453 176.389 174.900 0.061 0.000 1.154 107 G CA 0.900 46.040 45.100 0.066 0.000 0.767 107 G HN 0.471 nan 8.290 nan 0.000 0.552 108 N N 0.063 118.797 118.700 0.056 0.000 2.270 108 N HA -0.050 4.691 4.740 0.002 0.000 0.181 108 N C 2.304 177.862 175.510 0.080 0.000 1.016 108 N CA 0.751 53.846 53.050 0.076 0.000 0.870 108 N CB -0.269 38.260 38.487 0.070 0.000 0.979 108 N HN 0.191 nan 8.380 nan 0.000 0.431 109 V N 1.032 120.995 119.914 0.082 0.000 2.515 109 V HA -0.135 3.986 4.120 0.002 0.000 0.250 109 V C 2.231 178.330 176.094 0.008 0.000 1.058 109 V CA 0.884 63.230 62.300 0.077 0.000 1.064 109 V CB -0.451 31.442 31.823 0.118 0.000 0.675 109 V HN 0.206 nan 8.190 nan 0.000 0.461 110 L N 0.156 121.365 121.223 -0.023 0.000 2.056 110 L HA -0.064 4.277 4.340 0.002 0.000 0.207 110 L C 2.364 179.179 176.870 -0.091 0.000 1.078 110 L CA 1.809 56.596 54.840 -0.088 0.000 0.749 110 L CB -0.493 41.461 42.059 -0.176 0.000 0.901 110 L HN 0.135 nan 8.230 nan 0.000 0.433 111 V N -1.079 118.821 119.914 -0.023 0.000 2.392 111 V HA -0.351 3.770 4.120 0.002 0.000 0.249 111 V C 2.618 178.640 176.094 -0.120 0.000 1.059 111 V CA 1.888 64.185 62.300 -0.005 0.000 1.051 111 V CB -1.083 30.851 31.823 0.186 0.000 0.658 111 V HN 0.630 nan 8.190 nan 0.000 0.455 112 C N -0.738 118.537 119.300 -0.041 0.000 2.435 112 C HA -0.050 4.411 4.460 0.002 0.000 0.279 112 C C 2.744 177.696 174.990 -0.063 0.000 1.321 112 C CA 0.554 59.548 59.018 -0.040 0.000 1.752 112 C CB -0.753 26.982 27.740 -0.008 0.000 1.959 112 C HN 0.449 nan 8.230 nan 0.000 0.500 113 V N 1.035 120.909 119.914 -0.067 0.000 2.307 113 V HA -0.185 3.936 4.120 0.002 0.000 0.245 113 V C 2.339 178.403 176.094 -0.050 0.000 1.045 113 V CA 1.744 64.043 62.300 -0.002 0.000 1.024 113 V CB -0.597 31.189 31.823 -0.062 0.000 0.651 113 V HN 0.536 nan 8.190 nan 0.000 0.449 114 L N 0.211 121.275 121.223 -0.264 0.000 2.083 114 L HA -0.142 4.199 4.340 0.002 0.000 0.209 114 L C 2.701 179.272 176.870 -0.499 0.000 1.083 114 L CA 1.550 56.173 54.840 -0.361 0.000 0.752 114 L CB -0.796 40.929 42.059 -0.557 0.000 0.899 114 L HN 0.362 nan 8.230 nan 0.000 0.433 115 A N -0.872 121.501 122.820 -0.745 0.000 1.969 115 A HA -0.258 4.063 4.320 0.002 0.000 0.218 115 A C 2.099 179.660 177.584 -0.039 0.000 1.169 115 A CA 1.558 53.339 52.037 -0.427 0.000 0.635 115 A CB -0.687 18.206 19.000 -0.178 0.000 0.810 115 A HN 0.452 nan 8.150 nan 0.000 0.445 116 H N -0.274 118.728 119.070 -0.112 0.000 2.267 116 H HA -0.161 4.396 4.556 0.002 0.000 0.297 116 H C 1.960 177.207 175.328 -0.134 0.000 1.080 116 H CA 2.318 58.323 56.048 -0.073 0.000 1.278 116 H CB -0.451 29.298 29.762 -0.021 0.000 1.365 116 H HN 0.659 nan 8.280 nan 0.000 0.489 117 H N -1.797 117.093 119.070 -0.300 0.000 2.428 117 H HA -0.071 4.486 4.556 0.001 0.000 0.296 117 H C 1.562 176.569 175.328 -0.535 0.000 1.062 117 H CA 1.333 57.076 56.048 -0.508 0.000 1.350 117 H CB 0.051 29.419 29.762 -0.656 0.000 1.403 117 H HN 0.383 nan 8.280 nan 0.000 0.533 118 F N -0.122 119.817 119.950 -0.018 0.000 2.717 118 F HA 0.169 4.697 4.527 0.001 0.000 0.295 118 F C 1.984 177.811 175.800 0.044 0.000 1.117 118 F CA 0.315 58.327 58.000 0.021 0.000 1.361 118 F CB 0.444 39.486 39.000 0.071 0.000 1.112 118 F HN 0.208 nan 8.300 nan 0.000 0.594 119 G N 2.135 111.035 108.800 0.167 0.000 2.651 119 G HA2 -0.518 3.443 3.960 0.002 0.000 0.315 119 G HA3 -0.518 3.443 3.960 0.002 0.000 0.315 119 G C 1.267 176.282 174.900 0.192 0.000 1.258 119 G CA 1.022 46.203 45.100 0.135 0.000 1.002 119 G HN 0.462 nan 8.290 nan 0.000 0.551 120 K N 0.579 121.062 120.400 0.139 0.000 2.218 120 K HA -0.033 4.288 4.320 0.002 0.000 0.205 120 K C 2.055 178.739 176.600 0.140 0.000 1.046 120 K CA 2.351 58.711 56.287 0.122 0.000 0.933 120 K CB -0.220 32.329 32.500 0.081 0.000 0.728 120 K HN 0.627 nan 8.250 nan 0.000 0.454 121 E N -0.148 120.161 120.200 0.182 0.000 2.208 121 E HA -0.098 4.253 4.350 0.002 0.000 0.193 121 E C -0.195 176.517 176.600 0.187 0.000 0.988 121 E CA 0.350 56.848 56.400 0.163 0.000 0.828 121 E CB -0.000 29.812 29.700 0.187 0.000 0.763 121 E HN 0.296 nan 8.360 nan 0.000 0.478 122 F N 2.816 122.819 119.950 0.090 0.000 2.605 122 F HA 0.044 4.571 4.527 0.001 0.000 0.352 122 F C 0.443 176.285 175.800 0.070 0.000 1.236 122 F CA -0.372 57.673 58.000 0.076 0.000 1.267 122 F CB -0.225 38.843 39.000 0.113 0.000 1.632 122 F HN -0.233 nan 8.300 nan 0.000 0.639 123 T N 1.955 116.457 114.554 -0.087 0.000 2.849 123 T HA 0.277 4.628 4.350 0.002 0.000 0.284 123 T C -1.649 172.947 174.700 -0.174 0.000 1.004 123 T CA -1.686 60.365 62.100 -0.080 0.000 1.021 123 T CB 1.260 70.104 68.868 -0.040 0.000 1.013 123 T HN 0.130 nan 8.240 nan 0.000 0.527 124 P HA -0.076 nan 4.420 nan 0.000 0.215 124 P C -1.480 175.756 177.300 -0.107 0.000 1.163 124 P CA 1.531 64.586 63.100 -0.075 0.000 0.894 124 P CB -1.285 30.398 31.700 -0.027 0.000 0.791 125 P HA -0.116 nan 4.420 nan 0.000 0.215 125 P C 1.638 178.865 177.300 -0.121 0.000 1.153 125 P CA 1.145 64.192 63.100 -0.088 0.000 0.853 125 P CB -0.518 31.142 31.700 -0.067 0.000 0.788 126 V N -0.136 119.675 119.914 -0.172 0.000 2.343 126 V HA -0.268 3.853 4.120 0.002 0.000 0.247 126 V C 2.709 178.635 176.094 -0.280 0.000 1.051 126 V CA 1.876 64.058 62.300 -0.197 0.000 1.036 126 V CB -1.289 30.397 31.823 -0.229 0.000 0.654 126 V HN 0.189 nan 8.190 nan 0.000 0.451 127 Q N 0.129 119.614 119.800 -0.524 0.000 2.061 127 Q HA -0.240 4.100 4.340 0.002 0.000 0.204 127 Q C 2.300 178.269 176.000 -0.053 0.000 0.984 127 Q CA 2.095 57.635 55.803 -0.439 0.000 0.846 127 Q CB -0.320 28.254 28.738 -0.274 0.000 0.902 127 Q HN 0.617 nan 8.270 nan 0.000 0.421 128 A N 0.803 123.580 122.820 -0.070 0.000 1.917 128 A HA -0.209 4.112 4.320 0.002 0.000 0.219 128 A C 2.269 179.843 177.584 -0.017 0.000 1.182 128 A CA 1.997 54.019 52.037 -0.024 0.000 0.633 128 A CB -1.033 17.942 19.000 -0.042 0.000 0.819 128 A HN 0.591 nan 8.150 nan 0.000 0.448 129 A N -1.966 120.825 122.820 -0.048 0.000 1.930 129 A HA -0.016 4.305 4.320 0.002 0.000 0.217 129 A C 2.071 179.597 177.584 -0.096 0.000 1.175 129 A CA 1.436 53.411 52.037 -0.104 0.000 0.627 129 A CB -0.694 18.202 19.000 -0.173 0.000 0.815 129 A HN 0.572 nan 8.150 nan 0.000 0.443 130 Y N 0.254 120.565 120.300 0.019 0.000 2.373 130 Y HA -0.152 4.399 4.550 0.001 0.000 0.293 130 Y C 2.761 178.727 175.900 0.110 0.000 1.129 130 Y CA 1.479 59.644 58.100 0.109 0.000 1.226 130 Y CB 0.001 38.600 38.460 0.232 0.000 1.000 130 Y HN 0.316 nan 8.280 nan 0.000 0.549 131 Q N 0.570 120.497 119.800 0.212 0.000 2.084 131 Q HA -0.194 4.147 4.340 0.002 0.000 0.202 131 Q C 1.954 178.010 176.000 0.093 0.000 0.978 131 Q CA 1.473 57.365 55.803 0.147 0.000 0.844 131 Q CB -0.289 28.512 28.738 0.104 0.000 0.898 131 Q HN 0.516 nan 8.270 nan 0.000 0.426 132 K N 0.019 120.448 120.400 0.048 0.000 2.057 132 K HA -0.068 4.253 4.320 0.002 0.000 0.206 132 K C 2.250 178.848 176.600 -0.003 0.000 1.050 132 K CA 1.231 57.525 56.287 0.012 0.000 0.935 132 K CB -0.101 32.385 32.500 -0.022 0.000 0.715 132 K HN -0.026 nan 8.250 nan 0.000 0.439 133 V N 1.666 121.574 119.914 -0.010 0.000 2.295 133 V HA -0.232 3.889 4.120 0.002 0.000 0.246 133 V C 2.450 178.561 176.094 0.028 0.000 1.049 133 V CA 1.917 64.195 62.300 -0.038 0.000 1.024 133 V CB -0.672 31.100 31.823 -0.085 0.000 0.648 133 V HN 0.259 nan 8.190 nan 0.000 0.447 134 V N -0.413 119.610 119.914 0.181 0.000 2.407 134 V HA -0.147 3.974 4.120 0.002 0.000 0.248 134 V C 2.494 178.635 176.094 0.079 0.000 1.055 134 V CA 1.918 64.358 62.300 0.233 0.000 1.049 134 V CB -1.391 30.598 31.823 0.277 0.000 0.662 134 V HN 0.385 nan 8.190 nan 0.000 0.455 135 A N 1.432 124.283 122.820 0.051 0.000 1.902 135 A HA 0.043 4.364 4.320 0.002 0.000 0.217 135 A C 2.425 179.987 177.584 -0.035 0.000 1.181 135 A CA 2.087 54.132 52.037 0.014 0.000 0.623 135 A CB -1.565 17.448 19.000 0.022 0.000 0.818 135 A HN 0.722 nan 8.150 nan 0.000 0.443 136 G N -0.543 108.223 108.800 -0.057 0.000 2.421 136 G HA2 -0.115 3.846 3.960 0.002 0.000 0.216 136 G HA3 -0.115 3.846 3.960 0.002 0.000 0.216 136 G C 1.522 176.313 174.900 -0.183 0.000 1.171 136 G CA 1.289 46.330 45.100 -0.099 0.000 0.775 136 G HN 0.321 nan 8.290 nan 0.000 0.543 137 V N 1.739 121.492 119.914 -0.268 0.000 2.295 137 V HA -0.158 3.963 4.120 0.002 0.000 0.246 137 V C 3.360 179.162 176.094 -0.486 0.000 1.049 137 V CA 2.050 64.028 62.300 -0.537 0.000 1.024 137 V CB -1.083 30.356 31.823 -0.641 0.000 0.648 137 V HN 0.491 nan 8.190 nan 0.000 0.447 138 A N 0.291 122.959 122.820 -0.254 0.000 1.884 138 A HA -0.332 3.989 4.320 0.002 0.000 0.219 138 A C 2.153 179.668 177.584 -0.115 0.000 1.197 138 A CA 2.467 54.420 52.037 -0.140 0.000 0.637 138 A CB -0.914 18.097 19.000 0.019 0.000 0.827 138 A HN 0.624 nan 8.150 nan 0.000 0.450 139 N N -0.125 118.521 118.700 -0.090 0.000 2.069 139 N HA -0.163 4.578 4.740 0.002 0.000 0.191 139 N C 1.992 177.476 175.510 -0.042 0.000 1.031 139 N CA 1.553 54.578 53.050 -0.043 0.000 0.852 139 N CB -0.316 38.146 38.487 -0.043 0.000 1.018 139 N HN 0.499 nan 8.380 nan 0.000 0.423 140 A N 1.288 124.032 122.820 -0.127 0.000 1.930 140 A HA -0.032 4.289 4.320 0.002 0.000 0.217 140 A C 2.303 179.866 177.584 -0.035 0.000 1.175 140 A CA 0.748 52.744 52.037 -0.068 0.000 0.627 140 A CB -0.519 18.437 19.000 -0.074 0.000 0.815 140 A HN 0.211 nan 8.150 nan 0.000 0.443 141 L N -1.123 119.929 121.223 -0.284 0.000 2.156 141 L HA -0.100 4.241 4.340 0.002 0.000 0.208 141 L C 2.870 179.754 176.870 0.022 0.000 1.095 141 L CA 0.949 55.560 54.840 -0.381 0.000 0.770 141 L CB -0.337 41.017 42.059 -1.175 0.000 0.914 141 L HN 0.464 nan 8.230 nan 0.000 0.439 142 A N -1.582 121.299 122.820 0.103 0.000 2.067 142 A HA -0.209 4.112 4.320 0.002 0.000 0.217 142 A C 2.125 179.894 177.584 0.307 0.000 1.156 142 A CA 0.669 52.821 52.037 0.191 0.000 0.683 142 A CB -0.770 18.277 19.000 0.079 0.000 0.808 142 A HN 0.494 nan 8.150 nan 0.000 0.455 143 H N 0.470 119.644 119.070 0.174 0.000 2.353 143 H HA -0.106 4.451 4.556 0.001 0.000 0.298 143 H C 0.539 175.986 175.328 0.198 0.000 1.103 143 H CA 1.635 57.773 56.048 0.150 0.000 1.293 143 H CB 0.186 30.000 29.762 0.087 0.000 1.372 143 H HN 0.232 nan 8.280 nan 0.000 0.501 144 K N 0.513 120.930 120.400 0.030 0.000 2.437 144 K HA 0.018 4.339 4.320 0.002 0.000 0.198 144 K C -0.440 176.235 176.600 0.124 0.000 1.024 144 K CA -0.208 56.048 56.287 -0.053 0.000 1.148 144 K CB -0.613 31.864 32.500 -0.040 0.000 0.860 144 K HN 0.322 nan 8.250 nan 0.000 0.515 145 Y N 1.850 122.184 120.300 0.056 0.000 2.425 145 Y HA -0.012 4.539 4.550 0.002 0.000 0.331 145 Y C 1.114 177.049 175.900 0.058 0.000 1.157 145 Y CA 0.267 58.386 58.100 0.032 0.000 1.372 145 Y CB 0.419 38.900 38.460 0.035 0.000 1.253 145 Y HN 0.313 nan 8.280 nan 0.000 0.536 146 H N 0.000 119.125 119.070 0.092 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.085 56.048 0.062 0.000 1.023 146 H CB 0.000 29.769 29.762 0.011 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496